Count-Bench
Collection
Datasets of different textual objects
•
3 items
•
Updated
Dataset Viewer
sample
string | InChI
string | SELFIES
string | SMILES_ORIGINAL
string | source_split
string |
|---|---|---|---|---|
(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-yl)-phenylmethanol
|
InChI=1S/C26H29NO3S/c1-29-24-17-22-21(16-23(31-22)25(28)20-10-6-3-7-11-20)26(30-24)12-14-27(15-13-26)18-19-8-4-2-5-9-19/h2-11,16,24-25,28H,12-15,17-18H2,1H3
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[C][O][C][C][C][S][C][Branch1][=N][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][=N][C][Branch2][Ring1][Ring1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][O][Ring2][Ring1][=N]
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COC1Cc2sc(C(O)c3ccccc3)cc2C2(CCN(Cc3ccccc3)CC2)O1
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chembl_v29-multimodal_train
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(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-yl)-phenylmethanone
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InChI=1S/C26H27NO3S/c1-29-24-17-22-21(16-23(31-22)25(28)20-10-6-3-7-11-20)26(30-24)12-14-27(15-13-26)18-19-8-4-2-5-9-19/h2-11,16,24H,12-15,17-18H2,1H3
|
[C][O][C][C][C][S][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][=N][C][Branch2][Ring1][Ring1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][O][Ring2][Ring1][=N]
|
COC1Cc2sc(C(=O)c3ccccc3)cc2C2(CCN(Cc3ccccc3)CC2)O1
|
chembl_v29-multimodal_train
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(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-yl)methanol
|
InChI=1S/C20H25NO3S/c1-23-19-12-18-17(11-16(14-22)25-18)20(24-19)7-9-21(10-8-20)13-15-5-3-2-4-6-15/h2-6,11,19,22H,7-10,12-14H2,1H3
|
[C][O][C][C][C][S][C][Branch1][Ring1][C][O][=C][C][=Ring1][#Branch1][C][Branch2][Ring1][Ring1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][O][Ring2][Ring1][#Branch1]
|
COC1Cc2sc(CO)cc2C2(CCN(Cc3ccccc3)CC2)O1
|
chembl_v29-multimodal_train
|
(1'-benzylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl)methanol
|
InChI=1S/C20H23NO2/c22-15-19-17-8-4-5-9-18(17)20(23-19)10-12-21(13-11-20)14-16-6-2-1-3-7-16/h1-9,19,22H,10-15H2
|
[O][C][C][O][C][Branch2][Ring1][Ring1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1]
|
OCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
|
chembl_v29-multimodal_train
|
(1'-benzylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl)methyl 4-methylbenzenesulfonate
|
InChI=1S/C27H29NO4S/c1-21-11-13-23(14-12-21)33(29,30)31-20-26-24-9-5-6-10-25(24)27(32-26)15-17-28(18-16-27)19-22-7-3-2-4-8-22/h2-14,26H,15-20H2,1H3
|
[C][C][=C][C][=C][Branch2][Ring2][=N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][O][C][Branch2][Ring1][Ring1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][S]
|
Cc1ccc(S(=O)(=O)OCC2OC3(CCN(Cc4ccccc4)CC3)c3ccccc32)cc1
|
chembl_v29-multimodal_train
|
(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)methanol
|
InChI=1S/C21H25NO2/c23-16-19-14-18-8-4-5-9-20(18)21(24-19)10-12-22(13-11-21)15-17-6-2-1-3-7-17/h1-9,19,23H,10-16H2
|
[O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][O][Ring2][Ring1][=Branch1]
|
OCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
|
chembl_v29-multimodal_train
|
(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)methanamine
|
InChI=1S/C19H24N2OS/c20-13-16-12-18-17(6-11-23-18)19(22-16)7-9-21(10-8-19)14-15-4-2-1-3-5-15/h1-6,11,16H,7-10,12-14,20H2
|
[N][C][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Branch2][Ring1][Ring1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][O][Ring2][Ring1][Branch1]
|
NCC1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
|
chembl_v29-multimodal_train
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(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)methanol
|
InChI=1S/C19H23NO2S/c21-14-16-12-18-17(6-11-23-18)19(22-16)7-9-20(10-8-19)13-15-4-2-1-3-5-15/h1-6,11,16,21H,7-10,12-14H2
|
[O][C][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Branch2][Ring1][Ring1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][O][Ring2][Ring1][Branch1]
|
OCC1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
|
chembl_v29-multimodal_train
|
(1'-ethylspiro[6,7-dihydro-2H-furo[2,3-f]indole-3,4'-piperidine]-5-yl)-[4-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]methanone
|
InChI=1S/C33H34N4O3/c1-4-36-15-12-33(13-16-36)20-39-30-18-25-11-14-37(29(25)19-28(30)33)32(38)24-7-5-23(6-8-24)27-10-9-26(17-21(27)2)31-35-34-22(3)40-31/h5-10,17-19H,4,11-16,20H2,1-3H3
|
[C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][N][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][O][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring1][N][C][C][=C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][N]
|
CCN1CCC2(CC1)COc1cc3c(cc12)N(C(=O)c1ccc(-c2ccc(-c4nnc(C)o4)cc2C)cc1)CC3
|
chembl_v29-multimodal_train
|
(1'-ethylspiro[6,7-dihydro-2H-furo[2,3-f]indole-3,4'-piperidine]-5-yl)-[4-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]methanone;hydrochloride
|
InChI=1S/C33H34N4O3.ClH/c1-4-36-15-12-33(13-16-36)20-39-30-18-25-11-14-37(29(25)19-28(30)33)32(38)24-7-5-23(6-8-24)27-10-9-26(17-21(27)2)31-35-34-22(3)40-31;/h5-10,17-19H,4,11-16,20H2,1-3H3;1H
|
[C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][N][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][O][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring1][N][C][C][=C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][N].[Cl]
|
CCN1CCC2(CC1)COc1cc3c(cc12)N(C(=O)c1ccc(-c2ccc(-c4nnc(C)o4)cc2C)cc1)CC3.Cl
|
chembl_v29-multimodal_train
|
(1'-methyl-2'-oxospiro[cyclohex-2-ene-4,3'-indole]-1-yl) (2R)-2-methoxy-2-phenylacetate
|
InChI=1S/C23H23NO4/c1-24-19-11-7-6-10-18(19)23(22(24)26)14-12-17(13-15-23)28-21(25)20(27-2)16-8-4-3-5-9-16/h3-12,14,17,20H,13,15H2,1-2H3/t17?,20-,23?/m1/s1
|
[C][O][C@@H1][Branch2][Ring2][C][C][=Branch1][C][=O][O][C][C][=C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
CO[C@@H](C(=O)OC1C=CC2(CC1)C(=O)N(C)c1ccccc12)c1ccccc1
|
chembl_v29-multimodal_train
|
(1'-methyl-2'-oxospiro[cyclohex-2-ene-4,3'-indole]-1-yl) N-[(1R)-1-naphthalen-1-ylethyl]carbamate
|
InChI=1S/C27H26N2O3/c1-18(21-11-7-9-19-8-3-4-10-22(19)21)28-26(31)32-20-14-16-27(17-15-20)23-12-5-6-13-24(23)29(2)25(27)30/h3-14,16,18,20H,15,17H2,1-2H3,(H,28,31)/t18-,20?,27?/m1/s1
|
[C][C@@H1][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][O][C][C][=C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
|
C[C@@H](NC(=O)OC1C=CC2(CC1)C(=O)N(C)c1ccccc12)c1cccc2ccccc12
|
chembl_v29-multimodal_train
|
(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-(3-methylthiophen-2-yl)methanone
|
InChI=1S/C20H24N2OS/c1-15-7-12-24-18(15)19(23)22-13-16-5-3-4-6-17(16)20(14-22)8-10-21(2)11-9-20/h3-7,12H,8-11,13-14H2,1-2H3
|
[C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][O][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][S]
|
Cc1ccsc1C(=O)N1Cc2ccccc2C2(CCN(C)CC2)C1
|
chembl_v29-multimodal_train
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(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-pyrazin-2-ylmethanone
|
InChI=1S/C19H22N4O/c1-22-10-6-19(7-11-22)14-23(13-15-4-2-3-5-16(15)19)18(24)17-12-20-8-9-21-17/h2-5,8-9,12H,6-7,10-11,13-14H2,1H3
|
[C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2]
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CN1CCC2(CC1)CN(C(=O)c1cnccn1)Cc1ccccc12
|
chembl_v29-multimodal_train
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(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
|
InChI=1S/C19H22N4O.C2HF3O2/c1-22-10-6-19(7-11-22)14-23(13-15-4-2-3-5-16(15)19)18(24)17-12-20-8-9-21-17;3-2(4,5)1(6)7/h2-5,8-9,12H,6-7,10-11,13-14H2,1H3;(H,6,7)
|
[C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2].[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]
|
CN1CCC2(CC1)CN(C(=O)c1cnccn1)Cc1ccccc12.O=C(O)C(F)(F)F
|
chembl_v29-multimodal_train
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(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-pyridin-3-ylmethanone
|
InChI=1S/C20H23N3O/c1-22-11-8-20(9-12-22)15-23(14-17-5-2-3-7-18(17)20)19(24)16-6-4-10-21-13-16/h2-7,10,13H,8-9,11-12,14-15H2,1H3
|
[C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2]
|
CN1CCC2(CC1)CN(C(=O)c1cccnc1)Cc1ccccc12
|
chembl_v29-multimodal_train
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(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-pyridin-4-ylmethanone
|
InChI=1S/C20H23N3O/c1-22-12-8-20(9-13-22)15-23(14-17-4-2-3-5-18(17)20)19(24)16-6-10-21-11-7-16/h2-7,10-11H,8-9,12-15H2,1H3
|
[C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2]
|
CN1CCC2(CC1)CN(C(=O)c1ccncc1)Cc1ccccc12
|
chembl_v29-multimodal_train
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(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)-phenylmethanone
|
InChI=1S/C22H26N2O/c1-23-14-8-7-13-22(23)15-19-11-5-6-12-20(19)16-24(17-22)21(25)18-9-3-2-4-10-18/h2-6,9-12H,7-8,13-17H2,1H3
|
[C][N][C][C][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1]
|
CN1CCCCC12Cc1ccccc1CN(C(=O)c1ccccc1)C2
|
chembl_v29-multimodal_train
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(1'-methylspiro[indene-3,4'-piperidine]-1-yl)-pyrrolidin-1-ylmethanone
|
InChI=1S/C19H24N2O/c1-20-12-8-19(9-13-20)14-16(15-6-2-3-7-17(15)19)18(22)21-10-4-5-11-21/h2-3,6-7,14H,4-5,8-13H2,1H3
|
[C][N][C][C][C][Branch2][Ring1][#Branch2][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][C][Ring2][Ring1][Branch1]
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CN1CCC2(C=C(C(=O)N3CCCC3)c3ccccc32)CC1
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chembl_v29-multimodal_train
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(1'-methylspiro[indene-3,4'-piperidine]-1-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
|
InChI=1S/C19H24N2O.C2HF3O2/c1-20-12-8-19(9-13-20)14-16(15-6-2-3-7-17(15)19)18(22)21-10-4-5-11-21;3-2(4,5)1(6)7/h2-3,6-7,14H,4-5,8-13H2,1H3;(H,6,7)
|
[C][N][C][C][C][Branch2][Ring1][#Branch2][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][C][Ring2][Ring1][Branch1].[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]
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CN1CCC2(C=C(C(=O)N3CCCC3)c3ccccc32)CC1.O=C(O)C(F)(F)F
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chembl_v29-multimodal_train
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(1'R,14S,15R)-15-methoxy-5-methylspiro[13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16,2'-cyclopentane]-1',11-diol
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InChI=1S/C24H29NO4/c1-25-11-10-23-18-14-5-6-15(26)19(18)29-20(23)24(28-2)9-8-21(23,16(25)12-14)13-22(24)7-3-4-17(22)27/h5-6,8-9,16-17,20,26-27H,3-4,7,10-13H2,1-2H3/t16?,17-,20+,21?,22?,23?,24+/m1/s1
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[C][O][C@][C][=C][C][Branch1][N][C][C][Ring1][=Branch1][C][C][C][C@H1][Ring1][Branch1][O][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][Branch1][#Branch1][C][C][N][Ring1][=N][C][C@@H1][Ring2][Ring1][#Branch2][O][Ring1][=Branch2]
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CO[C@]12C=CC3(CC14CCC[C@H]4O)C1Cc4ccc(O)c5c4C3(CCN1C)[C@@H]2O5
|
chembl_v29-multimodal_train
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(1'R,14S,15R)-5-(cyclopropylmethyl)-15-methoxyspiro[13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16,2'-cyclopentane]-1',11-diol
|
InChI=1S/C27H33NO4/c1-31-27-10-9-24(15-25(27)8-2-3-20(25)30)19-13-17-6-7-18(29)22-21(17)26(24,23(27)32-22)11-12-28(19)14-16-4-5-16/h6-7,9-10,16,19-20,23,29-30H,2-5,8,11-15H2,1H3/t19?,20-,23+,24?,25?,26?,27+/m1/s1
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[C][O][C@][C][=C][C][Branch1][N][C][C][Ring1][=Branch1][C][C][C][C@H1][Ring1][Branch1][O][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][Branch1][N][C][C][N][Ring1][=N][C][C][C][C][Ring1][Ring1][C@@H1][Ring2][Ring1][=N][O][Ring1][N]
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CO[C@]12C=CC3(CC14CCC[C@H]4O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)[C@@H]2O5
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chembl_v29-multimodal_test
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(1'R,2'R,3'R,11'R,12'R,13'S)-12'-[(E)-2-ethoxyethenyl]-12'-hydroxy-3'-methyl-13'-(2-oxopropyl)spiro[1,3-dioxolane-2,6'-15-oxatetracyclo[11.2.1.02,11.03,8]hexadec-8-ene]-14'-one
|
InChI=1S/C25H34O7/c1-4-29-10-9-25(28)18-6-5-17-14-24(30-11-12-31-24)8-7-22(17,3)20(18)19-15-23(25,13-16(2)26)21(27)32-19/h5,9-10,18-20,28H,4,6-8,11-15H2,1-3H3/b10-9+/t18-,19-,20+,22+,23+,25+/m1/s1
|
[C][C][O][/C][=C][/C@][Branch1][C][O][C@@H1][C][C][=C][C][C][Branch2][Ring1][S][C][C][C@][Ring1][=Branch1][Branch1][C][C][C@@H1][Ring1][O][C@H1][C][C@@][Ring1][S][Branch1][#Branch1][C][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][Ring1][#Branch2][O][C][C][O][Ring2][Ring1][Ring2]
|
CCO/C=C/[C@]1(O)[C@@H]2CC=C3CC4(CC[C@]3(C)[C@@H]2[C@H]2C[C@@]1(CC(C)=O)C(=O)O2)OCCO4
|
rdkit_features-multimodal-chunk-1_train
|
(1'R,2'R,3'S,11'R,12'R,13'S)-12'-[(E)-2-ethoxyethenyl]-12'-hydroxy-3'-methyl-13'-(2-oxopropyl)spiro[1,3-dioxolane-2,6'-15-oxatetracyclo[11.2.1.02,11.03,8]hexadec-8-ene]-14'-one
|
InChI=1S/C25H34O7/c1-4-29-10-9-25(28)18-6-5-17-14-24(30-11-12-31-24)8-7-22(17,3)20(18)19-15-23(25,13-16(2)26)21(27)32-19/h5,9-10,18-20,28H,4,6-8,11-15H2,1-3H3/b10-9+/t18-,19-,20+,22-,23+,25+/m1/s1
|
[C][C][O][/C][=C][/C@][Branch1][C][O][C@@H1][C][C][=C][C][C][Branch2][Ring1][S][C][C][C@@][Ring1][=Branch1][Branch1][C][C][C@@H1][Ring1][O][C@H1][C][C@@][Ring1][S][Branch1][#Branch1][C][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][Ring1][#Branch2][O][C][C][O][Ring2][Ring1][Ring2]
|
CCO/C=C/[C@]1(O)[C@@H]2CC=C3CC4(CC[C@@]3(C)[C@@H]2[C@H]2C[C@@]1(CC(C)=O)C(=O)O2)OCCO4
|
rdkit_features-multimodal-chunk-1_train
|
(1'R,2'R,3'aR,6'aR)-1',3'a,5,5,6'a-pentamethylspiro[1,3-dioxane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-2'-ol
|
InChI=1S/C16H28O3/c1-11-12(17)6-14(4)7-16(8-15(11,14)5)18-9-13(2,3)10-19-16/h11-12,17H,6-10H2,1-5H3/t11-,12+,14+,15+/m0/s1
|
[C][C@H1][C@H1][Branch1][C][O][C][C@][Branch1][C][C][C][C][Branch1][Branch2][C][C@][Ring1][#Branch2][Ring1][=Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][O]
|
C[C@H]1[C@H](O)C[C@]2(C)CC3(C[C@]12C)OCC(C)(C)CO3
|
chembl_v29-multimodal_train
|
(1'R,2'R,3R)-2'-(1,3-diphenylpyrazol-4-yl)-1'-(1H-indole-3-carbonyl)-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydro-2H-pyrrolizine]-1'-carbonitrile
|
InChI=1S/C39H30N6O2/c40-24-38(36(46)28-22-41-31-18-9-7-16-27(28)31)33-20-11-21-44(33)39(30-17-8-10-19-32(30)42-37(39)47)35(38)29-23-45(26-14-5-2-6-15-26)43-34(29)25-12-3-1-4-13-25/h1-10,12-19,22-23,33,35,41H,11,20-21H2,(H,42,47)/t33?,35-,38+,39+/m1/s1
|
[N][#C][C@][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C@][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C@@H1][Ring2][Ring1][N][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
N#C[C@]1(C(=O)c2c[nH]c3ccccc23)C2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1
|
chembl_v29-multimodal_train
|
(1'R,2'R,3R)-2'-(1,3-diphenylpyrazol-4-yl)-1'-(1H-indole-3-carbonyl)-5-nitro-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydro-2H-pyrrolizine]-1'-carbonitrile
|
InChI=1S/C39H29N7O4/c40-23-38(36(47)28-21-41-31-15-8-7-14-27(28)31)33-16-9-19-44(33)39(30-20-26(46(49)50)17-18-32(30)42-37(39)48)35(38)29-22-45(25-12-5-2-6-13-25)43-34(29)24-10-3-1-4-11-24/h1-8,10-15,17-18,20-22,33,35,41H,9,16,19H2,(H,42,48)/t33?,35-,38+,39+/m1/s1
|
[N][#C][C@][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C@][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Ring1][=N][C@@H1][Ring2][Ring1][#C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
N#C[C@]1(C(=O)c2c[nH]c3ccccc23)C2CCCN2[C@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1
|
chembl_v29-multimodal_train
|
(1'R,2'R,3R)-5-chloro-2'-(1,3-diphenylpyrazol-4-yl)-1'-(1H-indole-3-carbonyl)-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydro-2H-pyrrolizine]-1'-carbonitrile
|
InChI=1S/C39H29ClN6O2/c40-25-17-18-32-30(20-25)39(37(48)43-32)35(29-22-46(26-12-5-2-6-13-26)44-34(29)24-10-3-1-4-11-24)38(23-41,33-16-9-19-45(33)39)36(47)28-21-42-31-15-8-7-14-27(28)31/h1-8,10-15,17-18,20-22,33,35,42H,9,16,19H2,(H,43,48)/t33?,35-,38+,39+/m1/s1
|
[N][#C][C@][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C@][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O][C@@H1][Ring2][Ring1][=N][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
N#C[C@]1(C(=O)c2c[nH]c3ccccc23)C2CCCN2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1
|
chembl_v29-multimodal_train
|
(1'R,2'R,3R,4'aR,6'R,8'aR)-5-(furan-3-yl)-1',6',8'a-trimethylspiro[2H-furan-3,5'-3,4,4a,6,7,8-hexahydro-2H-naphthalene]-1',2'-diol
|
InChI=1S/C20H28O4/c1-13-6-8-18(2)16(4-5-17(21)19(18,3)22)20(13)10-15(24-12-20)14-7-9-23-11-14/h7,9-11,13,16-17,21-22H,4-6,8,12H2,1-3H3/t13-,16+,17-,18-,19+,20-/m1/s1
|
[C][C@@H1][C][C][C@][Branch1][C][C][C@H1][Branch1][=C][C][C][C@@H1][Branch1][C][O][C@][Ring1][Branch2][Branch1][C][C][O][C@@][Ring1][=C][C][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][O][C][Ring1][#Branch2]
|
C[C@@H]1CC[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@@]12C=C(c1ccoc1)OC2
|
chembl_v29-multimodal_train
|
(1'R,2'R,3R,5'S,6'S,10'S)-3',10'-bis(4-methoxyphenyl)-6'-(phenylselanylmethyl)spiro[2H-chromene-3,9'-8-oxa-3,7-diazatricyclo[5.3.0.02,5]decane]-4,4'-dione
|
InChI=1S/C36H32N2O6Se/c1-41-24-16-12-22(13-17-24)31-33-32-30(35(40)37(32)23-14-18-25(42-2)19-15-23)28(20-45-26-8-4-3-5-9-26)38(33)44-36(31)21-43-29-11-7-6-10-27(29)34(36)39/h3-19,28,30-33H,20-21H2,1-2H3/t28-,30-,31+,32-,33-,36+/m1/s1
|
[C][O][C][=C][C][=C][Branch2][Branch1][#C][C@H1][C@@H1][C@H1][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@@H1][Branch1][O][C][Se][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch2][O][C@@][Ring2][Ring1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring2][O]
|
COc1ccc([C@H]2[C@@H]3[C@H]4[C@H](C(=O)N4c4ccc(OC)cc4)[C@@H](C[Se]c4ccccc4)N3O[C@@]23COc2ccccc2C3=O)cc1
|
chembl_v29-multimodal_train
|
(1'R,2'R,3S,4'R)-6-chloro-2'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,3'-cyclopentane]-1'-carboxamide
|
InChI=1S/C28H33Cl2FN2O4/c1-27(2,3)13-16-10-19(25(36)32-8-7-18(35)14-34)24(15-5-4-6-17(29)9-15)28(16)20-11-22(31)21(30)12-23(20)33-26(28)37/h4-6,9,11-12,16,18-19,24,34-35H,7-8,10,13-14H2,1-3H3,(H,32,36)(H,33,37)/t16-,18+,19-,24+,28-/m1/s1
|
[C][C][Branch1][C][C][Branch1][C][C][C][C@H1][C][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][O][C][O][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C@@][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring1][N]
|
CC(C)(C)C[C@H]1C[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
|
chembl_v29-multimodal_train
|
(1'R,2'R,6'R)-4'-ethenylspiro[1,3-dioxane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-ol
|
InChI=1S/C11H14O4/c1-2-7-6-8(12)9-10(15-9)11(7)13-4-3-5-14-11/h2,6,8-10,12H,1,3-5H2/t8-,9-,10-/m1/s1
|
[C][=C][C][=C][C@@H1][Branch1][C][O][C@H1][O][C@H1][Ring1][Ring1][C][Ring1][Branch2][O][C][C][C][O][Ring1][=Branch1]
|
C=CC1=C[C@@H](O)[C@H]2O[C@H]2C12OCCCO2
|
chembl_v29-multimodal_train
|
(1'R,2'R,6'R,7'R)-4',7'-dibromospiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one
|
InChI=1S/C12H10Br2O3/c13-8-5-7-9(10(8)15)6-1-2-11(7,14)12(6)16-3-4-17-12/h1-2,5-7,9H,3-4H2/t6-,7+,9-,11-/m1/s1
|
[O][=C][C][Branch1][C][Br][=C][C@H1][C@H1][Ring1][=Branch1][C@H1][C][=C][C@][Ring1][=Branch1][Branch1][C][Br][C][Ring1][=Branch1][O][C][C][O][Ring1][Branch1]
|
O=C1C(Br)=C[C@H]2[C@H]1[C@H]1C=C[C@]2(Br)C12OCCO2
|
zinc-multimodal_train
|
(1'R,2'R,8'S)-1'-methyl-8'-phenylspiro[1,3-dithiolane-2,4'-10-oxa-7-azatricyclo[5.3.0.02,5]decane]-6'-one
|
InChI=1S/C17H19NO2S2/c1-16-12-9-17(21-7-8-22-17)14(12)15(19)18(16)13(10-20-16)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13-,14?,16-/m1/s1
|
[C][C@][O][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=Branch1][C][=O][C][C@H1][Ring1][#C][C][C][Ring1][Ring2][S][C][C][S][Ring1][Branch1]
|
C[C@]12OC[C@H](c3ccccc3)N1C(=O)C1[C@H]2CC12SCCS2
|
chembl_v29-multimodal_train
|
(1'R,2'S,3'R)-spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-2,3-dihydro-1H-naphthalene]-1',2',3',8'-tetrol
|
InChI=1S/C20H16O6/c21-12-7-3-6-11-16(12)17(22)18(23)19(24)20(11)25-13-8-1-4-10-5-2-9-14(26-20)15(10)13/h1-9,17-19,21-24H/t17-,18+,19-/m1/s1
|
[O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring1][=Branch2][O][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][O][Ring1][=N]
|
Oc1cccc2c1[C@@H](O)[C@H](O)[C@@H](O)C21Oc2cccc3cccc(c23)O1
|
chembl_v29-multimodal_train
|
(1'R,2'S,3'R,11'R,12'R,13'S)-12'-[(E)-2-ethoxyethenyl]-12'-hydroxy-3'-methyl-13'-(2-oxopropyl)spiro[1,3-dioxolane-2,6'-15-oxatetracyclo[11.2.1.02,11.03,8]hexadec-8-ene]-14'-one
|
InChI=1S/C25H34O7/c1-4-29-10-9-25(28)18-6-5-17-14-24(30-11-12-31-24)8-7-22(17,3)20(18)19-15-23(25,13-16(2)26)21(27)32-19/h5,9-10,18-20,28H,4,6-8,11-15H2,1-3H3/b10-9+/t18-,19-,20-,22+,23+,25+/m1/s1
|
[C][C][O][/C][=C][/C@][Branch1][C][O][C@@H1][C][C][=C][C][C][Branch2][Ring1][S][C][C][C@][Ring1][=Branch1][Branch1][C][C][C@H1][Ring1][O][C@H1][C][C@@][Ring1][S][Branch1][#Branch1][C][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][Ring1][#Branch2][O][C][C][O][Ring2][Ring1][Ring2]
|
CCO/C=C/[C@]1(O)[C@@H]2CC=C3CC4(CC[C@]3(C)[C@H]2[C@H]2C[C@@]1(CC(C)=O)C(=O)O2)OCCO4
|
rdkit_features-multimodal-chunk-1_train
|
(1'R,2'S,3'S,11'R,12'R,13'S)-12'-[(E)-2-ethoxyethenyl]-12'-hydroxy-3'-methyl-13'-(2-oxopropyl)spiro[1,3-dioxolane-2,6'-15-oxatetracyclo[11.2.1.02,11.03,8]hexadec-8-ene]-14'-one
|
InChI=1S/C25H34O7/c1-4-29-10-9-25(28)18-6-5-17-14-24(30-11-12-31-24)8-7-22(17,3)20(18)19-15-23(25,13-16(2)26)21(27)32-19/h5,9-10,18-20,28H,4,6-8,11-15H2,1-3H3/b10-9+/t18-,19-,20-,22-,23+,25+/m1/s1
|
[C][C][O][/C][=C][/C@][Branch1][C][O][C@@H1][C][C][=C][C][C][Branch2][Ring1][S][C][C][C@@][Ring1][=Branch1][Branch1][C][C][C@H1][Ring1][O][C@H1][C][C@@][Ring1][S][Branch1][#Branch1][C][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][Ring1][#Branch2][O][C][C][O][Ring2][Ring1][Ring2]
|
CCO/C=C/[C@]1(O)[C@@H]2CC=C3CC4(CC[C@@]3(C)[C@H]2[C@H]2C[C@@]1(CC(C)=O)C(=O)O2)OCCO4
|
rdkit_features-multimodal-chunk-1_train
|
(1'R,2'S,3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol
|
InChI=1S/C10H16O4/c11-8-5-7-6(9(8)12)1-2-10(7)13-3-4-14-10/h6-9,11-12H,1-5H2/t6-,7-,8-,9+/m0/s1
|
[O][C@H1][C][C@H1][C@H1][Branch1][N][C][C][C][Ring1][Branch1][O][C][C][O][Ring1][Branch1][C@H1][Ring1][N][O]
|
O[C@H]1C[C@H]2[C@H](CCC23OCCO3)[C@H]1O
|
chembl_v29-multimodal_train
|
(1'R,2'S,3R,3'aR)-1'-acetyl-2'-benzoyl-7'-chlorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
|
InChI=1S/C28H21ClN2O3/c1-16(32)25-24(26(33)17-7-3-2-4-8-17)28(20-9-5-6-10-21(20)30-27(28)34)23-14-11-18-15-19(29)12-13-22(18)31(23)25/h2-15,23-25H,1H3,(H,30,34)/t23-,24+,25+,28-/m1/s1
|
[C][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C@H1][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][#C][Ring1][O]
|
CC(=O)[C@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12
|
zinc-multimodal_train
|
(1'R,2'S,3R,3'aR)-1'-acetyl-2'-benzoylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
|
InChI=1S/C28H22N2O3/c1-17(31)25-24(26(32)19-10-3-2-4-11-19)28(20-12-6-7-13-21(20)29-27(28)33)23-16-15-18-9-5-8-14-22(18)30(23)25/h2-16,23-25H,1H3,(H,29,33)/t23-,24+,25+,28-/m1/s1
|
[C][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C@H1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=C][Ring1][#Branch2]
|
CC(=O)[C@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12
|
zinc-multimodal_train
|
(1'R,2'S,3S,5'S,6'S,8'R,11'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione
|
InChI=1S/C20H20N2O3/c1-3-19-12-8-14-20(11-6-4-5-7-13(11)21-17(20)23)16(19)15(10(12)9-25-14)22(2)18(19)24/h3-7,10,12,14-16H,1,8-9H2,2H3,(H,21,23)/t10-,12+,14+,15+,16-,19-,20-/m0/s1
|
[C][=C][C@][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C@H1][C][O][C@H1][Branch1][#Branch1][C][C@H1][Ring1][=Branch1][Ring1][N][C@][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1]
|
C=C[C@]12C(=O)N(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32
|
chembl_v29-multimodal_train
|
(1'R,2'S,3S,5'S,6'S,8'R,11'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
|
InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13+,15+,16+,17-,19-,20-/m0/s1
|
[C][=C][C@][C][N][Branch1][C][C][C@@H1][C@H1][C][O][C@H1][Branch1][#Branch1][C][C@H1][Ring1][=Branch1][Ring1][O][C@][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C@@H1][Ring2][Ring1][C][Ring2][Ring1][=Branch1]
|
C=C[C@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32
|
chembl_v29-multimodal_validation
|
(1'R,2'S,3S,5'S,6'S,8'R,11'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one;hydrochloride
|
InChI=1S/C20H22N2O2.ClH/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23;/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23);1H/t11-,13+,15+,16+,17-,19-,20-;/m0./s1
|
[C][=C][C@][C][N][Branch1][C][C][C@@H1][C@H1][C][O][C@H1][Branch1][#Branch1][C][C@H1][Ring1][=Branch1][Ring1][O][C@][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C@@H1][Ring2][Ring1][C][Ring2][Ring1][=Branch1].[Cl]
|
C=C[C@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32.Cl
|
chembl_v29-multimodal_train
|
(1'R,2'S,4R,4'R,9'S,10'S,13'S)-2'-hydroxy-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-3'-one
|
InChI=1S/C23H36O4/c1-19(2)9-6-10-21(5)15-8-7-14-11-22(15,18(25)16(24)17(19)21)12-23(14)13-26-20(3,4)27-23/h14-15,17-18,25H,6-13H2,1-5H3/t14-,15-,17+,18+,21-,22+,23-/m0/s1
|
[C][C][Branch1][C][C][O][C][C@][Branch2][Ring2][=Branch1][C][C@][C][C@@H1][Ring1][Branch1][C][C][C@H1][Ring1][=Branch1][C@][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=Branch2][C][=Branch1][C][=O][C@H1][Ring2][Ring1][C][O][O][Ring2][Ring1][#Branch2]
|
CC1(C)OC[C@]2(C[C@]34C[C@@H]2CC[C@H]3[C@]2(C)CCCC(C)(C)[C@H]2C(=O)[C@H]4O)O1
|
chembl_v29-multimodal_train
|
(1'R,2R)-4'-formyl-5-hydroxy-3-oxospiro[1-benzofuran-2,2'-cyclohept-4-ene]-1'-carboxylic acid
|
InChI=1S/C16H14O6/c17-8-9-2-1-3-12(15(20)21)16(7-9)14(19)11-6-10(18)4-5-13(11)22-16/h2,4-6,8,12,18H,1,3,7H2,(H,20,21)/t12-,16+/m0/s1
|
[O][=C][C][=C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@][Branch1][Ring2][C][Ring1][#Branch2][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O][=O]
|
O=CC1=CCC[C@@H](C(=O)O)[C@@]2(C1)Oc1ccc(O)cc1C2=O
|
chembl_v29-multimodal_train
|
(1'R,2R,10'S,15'R)-spiro[3,4-dihydronaphthalene-2,16'-8-oxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6-triene]-1-one
|
InChI=1S/C23H23NO2/c25-22-16-7-2-1-6-15(16)11-12-23(22)20-10-5-13-24(20)18-14-26-19-9-4-3-8-17(19)21(18)23/h1-4,6-9,18,20-21H,5,10-14H2/t18-,20-,21+,23+/m1/s1
|
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][#Branch2][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@H1][Ring1][#Branch2][N][C][C][C][C@@H1][Ring1][Branch1][Ring1][S]
|
O=C1c2ccccc2CC[C@]12[C@H]1c3ccccc3OC[C@H]1N1CCC[C@@H]12
|
chembl_v29-multimodal_train
|
(1'R,2R,2'R,4'R)-N-[(2,5-dimethoxyphenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
|
InChI=1S/C25H29N3O4/c1-31-18-9-10-22(32-2)16(11-18)14-26-23(29)20-12-17-8-7-15(20)13-25(17)27-21-6-4-3-5-19(21)24(30)28-25/h3-6,9-11,15,17,20,27H,7-8,12-14H2,1-2H3,(H,26,29)(H,28,30)/t15-,17-,20-,25-/m1/s1
|
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][C@@][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][=C][Ring2][Ring1][=C]
|
COc1ccc(OC)c(CNC(=O)[C@@H]2C[C@H]3CC[C@@H]2C[C@@]32NC(=O)c3ccccc3N2)c1
|
rdkit_features-multimodal-chunk-1_train
|
(1'R,2R,2'R,4'R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
|
InChI=1S/C26H31N3O4/c1-32-22-10-7-16(13-23(22)33-2)11-12-27-24(30)20-14-18-9-8-17(20)15-26(18)28-21-6-4-3-5-19(21)25(31)29-26/h3-7,10,13,17-18,20,28H,8-9,11-12,14-15H2,1-2H3,(H,27,30)(H,29,31)/t17-,18-,20-,26-/m1/s1
|
[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][C@@][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][Ring2][Ring1][=N][O][C]
|
COc1ccc(CCNC(=O)[C@@H]2C[C@H]3CC[C@@H]2C[C@@]32NC(=O)c3ccccc3N2)cc1OC
|
rdkit_features-multimodal-chunk-1_train
|
(1'R,2R,2'R,4'S)-7-methoxy-N-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
|
InChI=1S/C25H28N2O5/c1-30-18-9-10-19-22(12-18)32-25(27-24(19)29)13-15-7-8-17(25)11-20(15)23(28)26-14-16-5-3-4-6-21(16)31-2/h3-6,9-10,12,15,17,20H,7-8,11,13-14H2,1-2H3,(H,26,28)(H,27,29)/t15-,17+,20-,25-/m1/s1
|
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C@@][Branch2][Ring1][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][C][Ring2][Ring1][#Branch2][=O]
|
COc1ccc2c(c1)O[C@@]1(C[C@H]3CC[C@H]1C[C@H]3C(=O)NCc1ccccc1OC)NC2=O
|
rdkit_features-multimodal-chunk-1_train
|
(1'R,2R,2'R,4'S)-N-[(2,5-dimethoxyphenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
|
InChI=1S/C25H29N3O4/c1-31-18-9-10-22(32-2)16(11-18)14-26-23(29)20-12-17-8-7-15(20)13-25(17)27-21-6-4-3-5-19(21)24(30)28-25/h3-6,9-11,15,17,20,27H,7-8,12-14H2,1-2H3,(H,26,29)(H,28,30)/t15-,17+,20-,25-/m1/s1
|
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C][C@@H1][Ring1][=Branch1][C][C@@][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][=C][Ring2][Ring1][=C]
|
COc1ccc(OC)c(CNC(=O)[C@@H]2C[C@@H]3CC[C@@H]2C[C@@]32NC(=O)c3ccccc3N2)c1
|
rdkit_features-multimodal-chunk-1_train
|
(1'R,2R,2'R,4'S)-N-[2-(2-fluorophenyl)ethyl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
|
InChI=1S/C25H27FN2O4/c1-31-18-8-9-19-22(13-18)32-25(28-24(19)30)14-16-6-7-17(25)12-20(16)23(29)27-11-10-15-4-2-3-5-21(15)26/h2-5,8-9,13,16-17,20H,6-7,10-12,14H2,1H3,(H,27,29)(H,28,30)/t16-,17+,20-,25-/m1/s1
|
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C@@][Branch2][Ring1][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][Ring2][Ring1][#Branch2][=O]
|
COc1ccc2c(c1)O[C@@]1(C[C@H]3CC[C@H]1C[C@H]3C(=O)NCCc1ccccc1F)NC2=O
|
rdkit_features-multimodal-chunk-1_train
|
(1'R,2R,2'R,4'S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
|
InChI=1S/C26H31N3O4/c1-32-22-10-7-16(13-23(22)33-2)11-12-27-24(30)20-14-18-9-8-17(20)15-26(18)28-21-6-4-3-5-19(21)25(31)29-26/h3-7,10,13,17-18,20,28H,8-9,11-12,14-15H2,1-2H3,(H,27,30)(H,29,31)/t17-,18+,20-,26-/m1/s1
|
[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C][C@@H1][Ring1][=Branch1][C][C@@][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][Ring2][Ring1][=N][O][C]
|
COc1ccc(CCNC(=O)[C@@H]2C[C@@H]3CC[C@@H]2C[C@@]32NC(=O)c3ccccc3N2)cc1OC
|
rdkit_features-multimodal-chunk-1_train
|
(1'R,2R,2'S,4'R)-4-oxidanylidene-N-(1-propan-2-ylpiperidin-1-ium-4-yl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
|
InChI=1S/C24H34N4O2/c1-15(2)28-11-9-18(10-12-28)25-22(29)20-13-17-8-7-16(20)14-24(17)26-21-6-4-3-5-19(21)23(30)27-24/h3-6,15-18,20,26H,7-14H2,1-2H3,(H,25,29)(H,27,30)/p+1/t16-,17-,20+,24-/m1/s1
|
[C][C][Branch1][C][C][NH1+1][C][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][C@@][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][Ring2][Ring1][O]
|
CC(C)[NH+]1CCC(NC(=O)[C@H]2C[C@H]3CC[C@@H]2C[C@@]32NC(=O)c3ccccc3N2)CC1
|
zinc-multimodal_train
|
(1'R,2R,2'S,4'R)-7-methoxy-4-oxidanylidene-N-(2-oxidanylidene-2-piperidin-1-yl-ethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
|
InChI=1S/C24H31N3O5/c1-31-17-7-8-18-20(12-17)32-24(26-23(18)30)13-15-5-6-16(24)11-19(15)22(29)25-14-21(28)27-9-3-2-4-10-27/h7-8,12,15-16,19H,2-6,9-11,13-14H2,1H3,(H,25,29)(H,26,30)/t15-,16-,19+,24-/m1/s1
|
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C@@][Branch2][Ring1][=C][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][N][C][Ring2][Ring1][#Branch2][=O]
|
COc1ccc2c(c1)O[C@@]1(C[C@H]3CC[C@@H]1C[C@@H]3C(=O)NCC(=O)N1CCCCC1)NC2=O
|
zinc-multimodal_train
|
(1'R,2R,2'S,4'R)-7-methoxy-N-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
|
InChI=1S/C25H28N2O5/c1-30-18-9-10-19-22(12-18)32-25(27-24(19)29)13-15-7-8-17(25)11-20(15)23(28)26-14-16-5-3-4-6-21(16)31-2/h3-6,9-10,12,15,17,20H,7-8,11,13-14H2,1-2H3,(H,26,28)(H,27,29)/t15-,17-,20+,25-/m1/s1
|
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C@@][Branch2][Ring1][N][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][C][Ring2][Ring1][#Branch2][=O]
|
COc1ccc2c(c1)O[C@@]1(C[C@H]3CC[C@@H]1C[C@@H]3C(=O)NCc1ccccc1OC)NC2=O
|
rdkit_features-multimodal-chunk-1_train
|
(1'R,2R,2'S,4'R)-N-[(2,5-dimethoxyphenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
|
InChI=1S/C25H29N3O4/c1-31-18-9-10-22(32-2)16(11-18)14-26-23(29)20-12-17-8-7-15(20)13-25(17)27-21-6-4-3-5-19(21)24(30)28-25/h3-6,9-11,15,17,20,27H,7-8,12-14H2,1-2H3,(H,26,29)(H,28,30)/t15-,17-,20+,25-/m1/s1
|
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][C@@][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][=C][Ring2][Ring1][=C]
|
COc1ccc(OC)c(CNC(=O)[C@H]2C[C@H]3CC[C@@H]2C[C@@]32NC(=O)c3ccccc3N2)c1
|
rdkit_features-multimodal-chunk-1_train
|
(1'R,2R,2'S,4'R)-N-[2-(2-fluorophenyl)ethyl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
|
InChI=1S/C25H27FN2O4/c1-31-18-8-9-19-22(13-18)32-25(28-24(19)30)14-16-6-7-17(25)12-20(16)23(29)27-11-10-15-4-2-3-5-21(15)26/h2-5,8-9,13,16-17,20H,6-7,10-12,14H2,1H3,(H,27,29)(H,28,30)/t16-,17-,20+,25-/m1/s1
|
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C@@][Branch2][Ring1][N][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][Ring2][Ring1][#Branch2][=O]
|
COc1ccc2c(c1)O[C@@]1(C[C@H]3CC[C@@H]1C[C@@H]3C(=O)NCCc1ccccc1F)NC2=O
|
rdkit_features-multimodal-chunk-1_train
|
(1'R,2R,2'S,4'R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
|
InChI=1S/C26H31N3O4/c1-32-22-10-7-16(13-23(22)33-2)11-12-27-24(30)20-14-18-9-8-17(20)15-26(18)28-21-6-4-3-5-19(21)25(31)29-26/h3-7,10,13,17-18,20,28H,8-9,11-12,14-15H2,1-2H3,(H,27,30)(H,29,31)/t17-,18-,20+,26-/m1/s1
|
[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][C][N][C][=Branch1][C][=O][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][C@@][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][Ring2][Ring1][=N][O][C]
|
COc1ccc(CCNC(=O)[C@H]2C[C@H]3CC[C@@H]2C[C@@]32NC(=O)c3ccccc3N2)cc1OC
|
rdkit_features-multimodal-chunk-1_train
|
(1'R,2R,2'S,4'S)-7-methoxy-N-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
|
InChI=1S/C25H28N2O5/c1-30-18-9-10-19-22(12-18)32-25(27-24(19)29)13-15-7-8-17(25)11-20(15)23(28)26-14-16-5-3-4-6-21(16)31-2/h3-6,9-10,12,15,17,20H,7-8,11,13-14H2,1-2H3,(H,26,28)(H,27,29)/t15-,17+,20+,25-/m1/s1
|
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C@@][Branch2][Ring1][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][C][Ring2][Ring1][#Branch2][=O]
|
COc1ccc2c(c1)O[C@@]1(C[C@H]3CC[C@H]1C[C@@H]3C(=O)NCc1ccccc1OC)NC2=O
|
rdkit_features-multimodal-chunk-1_train
|
(1'R,2R,2'S,4'S)-N-[(2,5-dimethoxyphenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
|
InChI=1S/C25H29N3O4/c1-31-18-9-10-22(32-2)16(11-18)14-26-23(29)20-12-17-8-7-15(20)13-25(17)27-21-6-4-3-5-19(21)24(30)28-25/h3-6,9-11,15,17,20,27H,7-8,12-14H2,1-2H3,(H,26,29)(H,28,30)/t15-,17+,20+,25-/m1/s1
|
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][C][C][C@@H1][Ring1][=Branch1][C][C@@][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][=C][Ring2][Ring1][=C]
|
COc1ccc(OC)c(CNC(=O)[C@H]2C[C@@H]3CC[C@@H]2C[C@@]32NC(=O)c3ccccc3N2)c1
|
rdkit_features-multimodal-chunk-1_train
|
(1'R,2R,2'S,4'S)-N-[2-(2-fluorophenyl)ethyl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
|
InChI=1S/C25H27FN2O4/c1-31-18-8-9-19-22(13-18)32-25(28-24(19)30)14-16-6-7-17(25)12-20(16)23(29)27-11-10-15-4-2-3-5-21(15)26/h2-5,8-9,13,16-17,20H,6-7,10-12,14H2,1H3,(H,27,29)(H,28,30)/t16-,17+,20+,25-/m1/s1
|
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C@@][Branch2][Ring1][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][Ring2][Ring1][#Branch2][=O]
|
COc1ccc2c(c1)O[C@@]1(C[C@H]3CC[C@H]1C[C@@H]3C(=O)NCCc1ccccc1F)NC2=O
|
rdkit_features-multimodal-chunk-1_train
|
(1'R,2R,2'S,4'S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
|
InChI=1S/C26H31N3O4/c1-32-22-10-7-16(13-23(22)33-2)11-12-27-24(30)20-14-18-9-8-17(20)15-26(18)28-21-6-4-3-5-19(21)25(31)29-26/h3-7,10,13,17-18,20,28H,8-9,11-12,14-15H2,1-2H3,(H,27,30)(H,29,31)/t17-,18+,20+,26-/m1/s1
|
[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][C][C][C@@H1][Ring1][=Branch1][C][C@@][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][Ring2][Ring1][=N][O][C]
|
COc1ccc(CCNC(=O)[C@H]2C[C@@H]3CC[C@@H]2C[C@@]32NC(=O)c3ccccc3N2)cc1OC
|
rdkit_features-multimodal-chunk-1_train
|
(1'R,2R,3'Z,4R,5'R,9'S)-5,5',7-trihydroxy-4',11',11'-trimethyl-4-phenylspiro[3,4-dihydrochromene-2,8'-bicyclo[7.2.0]undec-3-ene]-6,8-dicarbaldehyde
|
InChI=1S/C30H34O6/c1-17-9-10-22-23(14-29(22,2)3)30(12-11-24(17)33)13-19(18-7-5-4-6-8-18)25-27(35)20(15-31)26(34)21(16-32)28(25)36-30/h4-9,15-16,19,22-24,33-35H,10-14H2,1-3H3/b17-9-/t19-,22-,23+,24-,30-/m1/s1
|
[C][/C][=C][/C][C@@H1][C@H1][Branch1][=Branch2][C][C][Ring1][Ring2][Branch1][C][C][C][C@@][Branch1][#Branch1][C][C][C@H1][Ring1][=N][O][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][Branch1][Ring1][C][=O][=C][Branch1][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][N][O][Ring2][Ring1][#Branch2]
|
C/C1=C/C[C@@H]2[C@H](CC2(C)C)[C@@]2(CC[C@H]1O)C[C@H](c1ccccc1)c1c(O)c(C=O)c(O)c(C=O)c1O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'R,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42+,43+,44?,45+,47+,48+/m0/s1
|
[C][C][C@H1][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][#Branch1][C][/C][=C][Branch1][C][\C][C@H1][Branch2][Ring2][Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][C][C][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][#C][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][Branch2]
|
CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@H](O[C@H]3C[C@H](OC)C(O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'R,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2S,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39+,40+,41-,42+,43+,44?,45+,47+,48+/m0/s1
|
[C][C][C@H1][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][#Branch1][C][/C][=C][Branch1][C][\C][C@H1][Branch2][Ring2][Branch2][O][C@@H1][C][C@H1][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][C][C][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][#C][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][Branch2]
|
CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@H](O[C@@H]3C[C@H](OC)C(O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-[(2R,4S,5S,6S)-5-[(2R,4S,5R,6S)-5-(bromomethyl)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C49H73BrO14/c1-11-26(2)43-29(5)17-18-47(64-43)23-35-20-34(63-47)16-15-28(4)42(27(3)13-12-14-33-24-57-45-41(51)30(6)19-36(46(52)60-35)49(33,45)54)61-39-21-37(55-9)44(31(7)58-39)62-40-22-38(56-10)48(53,25-50)32(8)59-40/h12-15,17-19,26-27,29,31-32,34-45,51,53-54H,11,16,20-25H2,1-10H3/b13-12+,28-15+,33-14+/t26?,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-,45+,47+,48+,49+/m0/s1
|
[C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][O][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][N][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@][Branch1][C][O][Branch1][Ring1][C][Br][C@H1][Branch1][C][C][O][Ring1][N][C@H1][Branch1][C][C][O][Ring2][Ring1][=Branch1][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][P][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][#Branch2]
|
CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@](O)(CBr)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-(benzylamino)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C55H79NO13/c1-11-31(2)50-34(5)22-23-54(69-50)28-41-25-40(68-54)21-20-33(4)49(32(3)16-15-19-39-30-62-52-48(57)35(6)24-42(53(58)65-41)55(39,52)59)66-46-27-44(61-10)51(37(8)64-46)67-45-26-43(60-9)47(36(7)63-45)56-29-38-17-13-12-14-18-38/h12-20,22-24,31-32,34,36-37,40-52,56-57,59H,11,21,25-30H2,1-10H3/b16-15+,33-20+,39-19+/t31?,32-,34-,36-,37-,40+,41-,42-,43-,44-,45-,46-,47+,48+,49-,50+,51-,52+,54+,55+/m0/s1
|
[C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][S][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][P][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][=N][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][O][Ring1][P][C@H1][Branch1][C][C][O][Ring2][Ring1][O][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Branch1][=Branch1][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][#C]
|
CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NCc5ccccc5)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C48H73NO13/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-41(50)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)40(49)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,50,52H,11,16,20-24,49H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41+,42-,43+,44-,45+,47+,48+/m0/s1
|
[C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][#Branch1][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][Ring2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][N][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][C][C][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][#C][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][Branch2]
|
CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](N)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
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InChI=1S/C48H73NO13/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-41(50)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)40(49)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,50,52H,11,16,20-24,49H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-,45+,47+,48+/m0/s1
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[C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][#Branch1][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][Ring2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][N][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][C][C][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][#C][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][Branch2]
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CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](N)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
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chembl_v29-multimodal_train
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(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-[(2R,4S,5S,6S)-5-[(2S,4S,7S)-5-(bromomethyl)-5-hydroxy-4-methoxy-7-methyloxepan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
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InChI=1S/C50H75BrO14/c1-11-27(2)44-30(5)17-18-49(65-44)24-36-20-35(64-49)16-15-29(4)43(28(3)13-12-14-34-25-58-46-42(52)31(6)19-37(47(53)61-36)50(34,46)55)62-40-21-38(56-9)45(33(8)60-40)63-41-22-39(57-10)48(54,26-51)23-32(7)59-41/h12-15,17-19,27-28,30,32-33,35-46,52,54-55H,11,16,20-26H2,1-10H3/b13-12+,29-15+,34-14+/t27?,28-,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48?,49+,50+/m0/s1
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[C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][N][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][=N][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C][Branch1][C][O][Branch1][Ring1][C][Br][C][C@H1][Branch1][C][C][O][Ring1][=N][C@H1][Branch1][C][C][O][Ring2][Ring1][#Branch1][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Branch1][C][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][O]
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CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)C(O)(CBr)C[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
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chembl_v29-multimodal_train
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(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-12'-[(2R,4S,5S,6S)-5-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
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InChI=1S/C50H76O14/c1-13-27(2)43-30(5)19-20-49(64-43)24-36-22-35(63-49)18-17-29(4)42(28(3)15-14-16-34-26-57-46-41(51)31(6)21-37(47(52)60-36)50(34,46)53)61-39-23-38(54-10)44(32(7)58-39)62-40-25-48(9,56-12)45(55-11)33(8)59-40/h14-17,19-21,27-28,30,32-33,35-46,51,53H,13,18,22-26H2,1-12H3/b15-14+,29-17+,34-16+/t27-,28-,30-,32-,33-,35+,36-,37-,38-,39-,40+,41+,42-,43+,44-,45-,46+,48+,49+,50+/m0/s1
|
[C][C][C@H1][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][O][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][N][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][Branch2][O][C@@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][C][O][Ring1][N][C@H1][Branch1][C][C][O][Ring2][Ring1][=Branch1][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][P][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][#Branch2]
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CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@@H]4C[C@@](C)(OC)[C@@H](OC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
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chembl_v29-multimodal_train
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(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-20',21',24'-trihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C48H72O15/c1-11-25(2)42-28(5)17-18-46(63-42)23-34-20-33(62-46)16-15-27(4)41(60-39-22-37(55-10)43(31(8)58-39)61-38-21-36(54-9)40(49)30(7)57-38)26(3)13-12-14-32-24-56-48(53)44(50)29(6)19-35(45(51)59-34)47(32,48)52/h12-15,17-19,25-26,28,30-31,33-44,49-50,52-53H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,46+,47+,48+/m0/s1
|
[C][C][C@H1][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][#Branch2][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][Ring2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][C][C][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][S][C@][Ring1][#C][Ring1][N][O][O][Ring2][Branch1][=Branch2]
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CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@]4(O)[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
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chembl_v29-multimodal_train
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(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31+,32-,34+,35-,36-,37+,38-,39+,40-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1
|
[C][C][C@H1][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][Branch2][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][=Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C][C@@H1][Branch1][Ring1][O][C][C@@H1][Branch1][Ring1][N][C][C@@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch1][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][S][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][=Branch2]
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CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@@H]4C[C@@H](OC)[C@@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
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chembl_v29-multimodal_train
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(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1
|
[C][C][C@H1][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][Branch2][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][=Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][Ring1][N][C][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch1][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][S][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][=Branch2]
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CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
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mona-multimodal_train
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(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1
|
[C][C][C@H1][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][Branch2][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][=Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][Ring1][N][C][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch1][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][S][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][=Branch2]
|
CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C50H76O15/c1-13-26(2)41-29(5)19-20-49(65-41)24-35-22-34(64-49)18-17-28(4)40(27(3)15-14-16-33-25-58-46-39(51)30(6)21-36(47(52)61-35)50(33,46)53)62-38-23-37(54-9)42(31(7)59-38)63-48-45(57-12)44(56-11)43(55-10)32(8)60-48/h14-17,19-21,26-27,29,31-32,34-46,48,51,53H,13,18,22-25H2,1-12H3/b15-14+,28-17+,33-16+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39+,40-,41+,42-,43+,44+,45-,46+,48+,49+,50+/m0/s1
|
[C][C][C@H1][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][#Branch2][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][O][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][Ring1][O][C][C@@H1][Branch1][Ring1][O][C][C@@H1][Ring1][O][O][C][C@H1][Branch1][C][C][O][Ring2][Ring1][#Branch1][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Branch1][C][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][O]
|
CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4O[C@@H](C)[C@@H](OC)[C@@H](OC)[C@@H]4OC)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C47H70O15/c1-10-23(2)41-26(5)16-17-46(62-41)21-32-19-31(61-46)15-14-25(4)40(24(3)12-11-13-30-22-55-43-36(48)27(6)18-33(44(52)58-32)47(30,43)53)59-35-20-34(54-9)42(29(8)56-35)60-45-39(51)38(50)37(49)28(7)57-45/h11-14,16-18,23-24,26,28-29,31-43,45,48-51,53H,10,15,19-22H2,1-9H3/b12-11+,25-14+,30-13+/t23-,24-,26-,28-,29-,31+,32-,33-,34-,35-,36+,37+,38+,39-,40-,41+,42-,43+,45+,46+,47+/m0/s1
|
[C][C][C@H1][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][#Branch1][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][Ring2][O][C@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][C][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][#C][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][Branch2]
|
CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C49H74O14/c1-12-26(2)42-29(5)18-19-48(63-42)23-35-21-34(62-48)17-16-28(4)41(27(3)14-13-15-33-25-56-45-40(50)30(6)20-36(46(52)59-35)49(33,45)53)60-38-22-37(54-10)43(31(7)57-38)61-39-24-47(9,55-11)44(51)32(8)58-39/h13-16,18-20,26-27,29,31-32,34-45,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39+,40+,41-,42+,43-,44-,45+,47+,48+,49+/m0/s1
|
[C][C][C@H1][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][#Branch2][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][O][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][#Branch1][O][C@@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch1][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][S][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][=Branch2]
|
CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,3R,4S,5R)-4-hydroxy-3-methoxy-5-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C48H72O14/c1-11-25(2)41-28(5)17-18-47(62-41)22-34-20-33(61-47)16-15-27(4)40(26(3)13-12-14-32-24-55-44-39(50)29(6)19-35(45(51)58-34)48(32,44)52)59-37-21-36(53-9)42(31(8)57-37)60-46-43(54-10)38(49)30(7)23-56-46/h12-15,17-19,25-26,28,30-31,33-44,46,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30+,31-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42-,43+,44+,46-,47+,48+/m0/s1
|
[C][C][C@H1][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][Branch1][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][=Branch1][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][C][O][C@@H1][O][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][C@H1][Branch1][C][C][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][#C][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][Branch2]
|
CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@@H]4OC[C@@H](C)[C@H](O)[C@H]4OC)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
|
[C][C][C@H1][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][#Branch1][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][Ring2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][C][C][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][#C][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][Branch2]
|
CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-12'-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-24'-hydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C60H100O14Si2/c1-21-35(2)51-38(5)27-28-59(72-51)33-44-30-43(71-59)26-25-37(4)50(36(3)23-22-24-42-34-65-55-52(73-75(17,18)57(9,10)11)39(6)29-45(56(61)68-44)60(42,55)62)69-48-31-46(63-15)53(40(7)66-48)70-49-32-47(64-16)54(41(8)67-49)74-76(19,20)58(12,13)14/h22-25,27-29,35-36,38,40-41,43-55,62H,21,26,30-34H2,1-20H3/b23-22+,37-25+,42-24+/t35-,36-,38-,40-,41-,43+,44-,45-,46+,47+,48-,49-,50-,51+,52+,53-,54-,55+,59+,60+/m0/s1
|
[C][C][C@H1][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][=Branch2][#Branch1][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Branch1][#Branch1][O][C@H1][C][C@@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring2][Ring1][O][C@H1][C][C@@H1][Branch1][Ring1][O][C][C@@H1][Branch1][P][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][O][Ring1][P][C@H1][Branch1][C][C][O][Ring2][Ring1][O][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][P][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Branch1][=N][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][O][O][Ring2][=Branch1][=Branch1]
|
CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-24'-hydroxy-12'-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C54H86O14Si/c1-16-30(2)47-33(5)22-23-53(67-47)28-39-25-38(66-53)21-20-32(4)46(64-44-27-42(59-13)49(36(8)62-44)65-43-26-41(58-12)45(55)35(7)61-43)31(3)18-17-19-37-29-60-50-48(68-69(14,15)52(9,10)11)34(6)24-40(51(56)63-39)54(37,50)57/h17-20,22-24,30-31,33,35-36,38-50,55,57H,16,21,25-29H2,1-15H3/b18-17+,32-20+,37-19+/t30-,31-,33-,35-,36-,38+,39-,40-,41+,42+,43-,44-,45-,46-,47+,48+,49-,50+,53+,54+/m0/s1
|
[C][C][C@H1][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][Branch2][Branch2][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][Branch2][O][C@H1][C][C@@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][Ring2][O][C@H1][C][C@@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][C][C][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][P][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Branch1][=Branch1][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][O][O][Ring2][Branch1][#C]
|
CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-24'-hydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,3R,4S,5R)-4-hydroxy-3-methoxy-5-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C49H74O14/c1-12-26(2)41-29(5)18-19-48(63-41)23-35-21-34(62-48)17-16-28(4)40(60-38-22-37(53-9)43(32(8)58-38)61-47-44(55-11)39(50)31(7)24-57-47)27(3)14-13-15-33-25-56-45-42(54-10)30(6)20-36(46(51)59-35)49(33,45)52/h13-16,18-20,26-27,29,31-32,34-45,47,50,52H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31+,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45+,47-,48+,49+/m0/s1
|
[C][C][C@H1][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][=Branch1][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][=Branch1][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][C][O][C@@H1][O][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][C@H1][Branch1][C][C][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][Ring1][O][C][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][S][C@][Ring1][#C][Ring1][N][O][O][Ring2][Branch1][=Branch2]
|
CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@@H]4OC[C@@H](C)[C@H](O)[C@H]4OC)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](OC)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-24'-hydroxy-12'-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C49H74O14/c1-12-26(2)43-29(5)18-19-48(63-43)24-35-21-34(62-48)17-16-28(4)42(60-40-23-38(54-10)45(32(8)58-40)61-39-22-37(53-9)41(50)31(7)57-39)27(3)14-13-15-33-25-56-46-44(55-11)30(6)20-36(47(51)59-35)49(33,46)52/h13-16,18-20,26-27,29,31-32,34-46,50,52H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31?,32?,34+,35-,36-,37?,38?,39?,40?,41?,42-,43+,44+,45?,46+,48+,49+/m0/s1
|
[C][C][C@H1][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][Branch2][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][Branch2][O][C][C][C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring2][O][C][C][C][Branch1][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][C][O][Ring1][#Branch2][C][Branch1][C][C][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][Ring1][O][C][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][S][C@][Ring1][#C][Ring1][N][O][O][Ring2][Branch1][=Branch2]
|
CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](OC)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-12'-[(2R,4S,5S,6S)-5-[(2R,4S,5R,6S)-5-(cyclohexylsulfanylmethyl)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C55H84O14S/c1-11-31(2)49-34(5)22-23-53(69-49)28-40-25-39(68-53)21-20-33(4)48(32(3)16-15-17-38-29-62-51-47(56)35(6)24-42(52(57)65-40)55(38,51)59)66-45-26-43(60-9)50(36(7)63-45)67-46-27-44(61-10)54(58,37(8)64-46)30-70-41-18-13-12-14-19-41/h15-17,20,22-24,31-32,34,36-37,39-51,56,58-59H,11-14,18-19,21,25-30H2,1-10H3/b16-15+,33-20+,38-17+/t31?,32-,34-,36-,37-,39+,40-,42-,43-,44-,45-,46-,47+,48-,49+,50-,51+,53+,54+,55+/m0/s1
|
[C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][Branch2][Ring2][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Branch1][Branch1][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][P][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@][Branch1][C][O][Branch1][O][C][S][C][C][C][C][C][C][Ring1][=Branch1][C@H1][Branch1][C][C][O][Ring2][Ring1][C][C@H1][Branch1][C][C][O][Ring2][Ring1][N][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Branch1][#Branch1][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][S]
|
CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@](O)(CSC5CCCCC5)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-12'-[(2R,4S,5S,6S)-5-[(2R,4S,5R,6S)-5-[(cyclohexylmethylamino)methyl]-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C56H87NO14/c1-11-32(2)50-35(5)22-23-54(71-50)28-42-25-41(70-54)21-20-34(4)49(33(3)16-15-19-40-30-64-52-48(58)36(6)24-43(53(59)67-42)56(40,52)61)68-46-26-44(62-9)51(37(7)65-46)69-47-27-45(63-10)55(60,38(8)66-47)31-57-29-39-17-13-12-14-18-39/h15-16,19-20,22-24,32-33,35,37-39,41-52,57-58,60-61H,11-14,17-18,21,25-31H2,1-10H3/b16-15+,34-20+,40-19+/t32?,33-,35-,37-,38-,41+,42-,43-,44-,45-,46-,47-,48+,49-,50+,51-,52+,54+,55+,56+/m0/s1
|
[C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][Branch2][Branch1][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Branch1][=Branch1][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring2][C][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@][Branch1][C][O][Branch1][N][C][N][C][C][C][C][C][C][C][Ring1][=Branch1][C@H1][Branch1][C][C][O][Ring2][Ring1][Ring1][C@H1][Branch1][C][C][O][Ring2][Ring1][=N][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Branch1][Branch2][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][P]
|
CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@](O)(CNCC5CCCCC5)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-12'-[(2R,4S,5S,6S)-5-[(2R,4S,5R,6S)-5-[(furan-2-ylmethylamino)methyl]-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C54H79NO15/c1-11-30(2)48-33(5)19-20-52(70-48)26-40-23-38(69-52)18-17-32(4)47(31(3)14-12-15-37-28-63-50-46(56)34(6)22-41(51(57)66-40)54(37,50)59)67-44-24-42(60-9)49(35(7)64-44)68-45-25-43(61-10)53(58,36(8)65-45)29-55-27-39-16-13-21-62-39/h12-17,19-22,30-31,33,35-36,38,40-50,55-56,58-59H,11,18,23-29H2,1-10H3/b14-12+,32-17+,37-15+/t30?,31-,33-,35-,36-,38+,40-,41-,42-,43-,44-,45-,46+,47-,48+,49-,50+,52+,53+,54+/m0/s1
|
[C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][Branch2][Ring2][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Branch1][Branch1][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][P][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@][Branch1][C][O][Branch1][O][C][N][C][C][=C][C][=C][O][Ring1][Branch1][C@H1][Branch1][C][C][O][Ring2][Ring1][C][C@H1][Branch1][C][C][O][Ring2][Ring1][N][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Branch1][#Branch1][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][S]
|
CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@](O)(CNCc5ccco5)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-12'-[(2R,4S,5S,6S)-5-[(2R,4S,5R,6S)-5-ethylsulfonyl-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C50H76O15S/c1-12-27(3)44-30(6)19-20-49(65-44)25-36-22-35(64-49)18-17-29(5)43(28(4)15-14-16-34-26-58-47-42(51)31(7)21-37(48(52)61-36)50(34,47)53)62-40-23-38(56-10)45(32(8)59-40)63-41-24-39(57-11)46(33(9)60-41)66(54,55)13-2/h14-17,19-21,27-28,30,32-33,35-47,51,53H,12-13,18,22-26H2,1-11H3/b15-14+,29-17+,34-16+/t27?,28-,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,47+,49+,50+/m0/s1
|
[C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][#C][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][S][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][N][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C@H1][Branch1][C][C][O][Ring1][=C][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch2][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Branch1][Ring1][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][N]
|
CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](S(=O)(=O)CC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-12'-[(2R,4S,5S,6S)-5-[(2R,4S,5S,6S)-5-ethylsulfonyl-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C50H76O15S/c1-12-27(3)44-30(6)19-20-49(65-44)25-36-22-35(64-49)18-17-29(5)43(28(4)15-14-16-34-26-58-47-42(51)31(7)21-37(48(52)61-36)50(34,47)53)62-40-23-38(56-10)45(32(8)59-40)63-41-24-39(57-11)46(33(9)60-41)66(54,55)13-2/h14-17,19-21,27-28,30,32-33,35-47,51,53H,12-13,18,22-26H2,1-11H3/b15-14+,29-17+,34-16+/t27?,28-,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46-,47+,49+,50+/m0/s1
|
[C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][#C][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][S][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][N][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C@H1][Branch1][C][C][O][Ring1][=C][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch2][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Branch1][Ring1][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][N]
|
CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](S(=O)(=O)CC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-12'-[(2R,4S,5S,6S)-5-[(2R,4S,6S)-5,5-difluoro-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C48H70F2O13/c1-11-25(2)42-28(5)17-18-46(63-42)23-34-20-33(62-46)16-15-27(4)41(26(3)13-12-14-32-24-56-44-40(51)29(6)19-35(45(52)59-34)47(32,44)53)60-38-21-36(54-9)43(30(7)57-38)61-39-22-37(55-10)48(49,50)31(8)58-39/h12-15,17-19,25-26,28,30-31,33-44,51,53H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42+,43-,44+,46+,47+/m0/s1
|
[C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][#Branch2][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][O][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C][Branch1][C][F][Branch1][C][F][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch1][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][S][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][=Branch2]
|
CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)C(F)(F)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-(2,2-dimethylhydrazinyl)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C50H78N2O13/c1-13-27(2)45-30(5)19-20-49(65-45)25-36-22-35(64-49)18-17-29(4)44(28(3)15-14-16-34-26-58-47-43(53)31(6)21-37(48(54)61-36)50(34,47)55)62-41-24-39(57-12)46(33(8)60-41)63-40-23-38(56-11)42(32(7)59-40)51-52(9)10/h14-17,19-21,27-28,30,32-33,35-47,51,53,55H,13,18,22-26H2,1-12H3/b15-14+,29-17+,34-16+/t27?,28-,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42+,43+,44-,45+,46-,47+,49+,50+/m0/s1
|
[C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][N][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][=N][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][#Branch1][N][N][Branch1][C][C][C][C@H1][Branch1][C][C][O][Ring1][=N][C@H1][Branch1][C][C][O][Ring2][Ring1][#Branch1][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Branch1][C][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][O]
|
CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NN(C)C)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-(dimethylamino)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C50H77NO13/c1-13-27(2)45-30(5)19-20-49(64-45)25-36-22-35(63-49)18-17-29(4)44(28(3)15-14-16-34-26-57-47-43(52)31(6)21-37(48(53)60-36)50(34,47)54)61-41-24-39(56-12)46(33(8)59-41)62-40-23-38(55-11)42(51(9)10)32(7)58-40/h14-17,19-21,27-28,30,32-33,35-47,52,54H,13,18,22-26H2,1-12H3/b15-14+,29-17+,34-16+/t27?,28-,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42+,43+,44-,45+,46-,47+,49+,50+/m0/s1
|
[C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][O][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][N][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Branch1][C][C][O][Ring1][N][C@H1][Branch1][C][C][O][Ring2][Ring1][=Branch1][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][P][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][#Branch2]
|
CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](N(C)C)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-12'-[(2R,4S,6S)-5,5-difluoro-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C41H58F2O10/c1-9-22(2)36-25(5)15-16-39(53-36)20-30-18-29(52-39)14-13-24(4)35(51-33-19-32(47-8)41(42,43)27(7)49-33)23(3)11-10-12-28-21-48-37-34(44)26(6)17-31(38(45)50-30)40(28,37)46/h10-13,15-17,22-23,25,27,29-37,44,46H,9,14,18-21H2,1-8H3/b11-10+,24-13+,28-12+/t22?,23-,25-,27-,29+,30-,31-,32-,33-,34+,35-,36+,37+,39+,40+/m0/s1
|
[C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][=Branch1][=Branch1][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C][Branch1][C][F][Branch1][C][F][C@H1][Branch1][C][C][O][Ring1][O][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][=Branch1][C@][Ring1][=C][Ring1][O][O][O][Ring2][Ring2][#C]
|
CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)C(F)(F)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-12'-[(2R,4S,5R,6S)-4-methoxy-6-methyl-5-methylsulfanyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C42H62O10S/c1-10-23(2)37-26(5)16-17-41(52-37)21-31-19-30(51-41)15-14-25(4)36(50-34-20-33(46-8)38(53-9)28(7)48-34)24(3)12-11-13-29-22-47-39-35(43)27(6)18-32(40(44)49-31)42(29,39)45/h11-14,16-18,23-24,26,28,30-39,43,45H,10,15,19-22H2,1-9H3/b12-11+,25-14+,29-13+/t23?,24-,26-,28-,30+,31-,32-,33-,34-,35+,36-,37+,38+,39+,41+,42+/m0/s1
|
[C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][=Branch1][Ring2][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][Ring1][S][C][C@H1][Branch1][C][C][O][Ring1][O][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][=Branch1][C@][Ring1][=C][Ring1][O][O][O][Ring2][Ring2][#C]
|
CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@H](SC)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-12'-[(2R,4S,5R,6S)-5-(2-hydroxyethylsulfanyl)-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C43H64O11S/c1-9-24(2)38-27(5)15-16-42(54-38)22-32-20-31(53-42)14-13-26(4)37(52-35-21-34(48-8)39(29(7)50-35)55-18-17-44)25(3)11-10-12-30-23-49-40-36(45)28(6)19-33(41(46)51-32)43(30,40)47/h10-13,15-16,19,24-25,27,29,31-40,44-45,47H,9,14,17-18,20-23H2,1-8H3/b11-10+,26-13+,30-12+/t24?,25-,27-,29-,31+,32-,33-,34-,35-,36+,37-,38+,39+,40+,42+,43+/m0/s1
|
[C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][=Branch1][=Branch1][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][Branch1][S][C][C][O][C@H1][Branch1][C][C][O][Ring1][=N][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][Branch2][C@][Ring1][=C][Ring1][O][O][O][Ring2][Ring2][P]
|
CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@H](SCCO)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-12'-[(2R,4S,5R,6S)-5-(2-hydroxyethylsulfonyl)-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C43H64O13S/c1-9-24(2)38-27(5)15-16-42(56-38)22-32-20-31(55-42)14-13-26(4)37(54-35-21-34(50-8)39(29(7)52-35)57(48,49)18-17-44)25(3)11-10-12-30-23-51-40-36(45)28(6)19-33(41(46)53-32)43(30,40)47/h10-13,15-16,19,24-25,27,29,31-40,44-45,47H,9,14,17-18,20-23H2,1-8H3/b11-10+,26-13+,30-12+/t24?,25-,27-,29-,31+,32-,33-,34-,35-,36+,37-,38+,39+,40+,42+,43+/m0/s1
|
[C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][=Branch1][N][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring1][=N][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C@H1][Branch1][C][C][O][Ring1][#C][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][#Branch2][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][Ring1]
|
CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@H](S(=O)(=O)CCO)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2R,4S,5R,6S)-4-methoxy-6-methyl-5-methylsulfanyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C49H74O13S/c1-12-26(2)43-29(5)18-19-48(62-43)24-35-21-34(61-48)17-16-28(4)42(27(3)14-13-15-33-25-55-46-41(50)30(6)20-36(47(51)58-35)49(33,46)52)59-39-22-37(53-9)44(31(7)56-39)60-40-23-38(54-10)45(63-11)32(8)57-40/h13-16,18-20,26-27,29,31-32,34-46,50,52H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26?,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-,45+,46+,48+,49+/m0/s1
|
[C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][Branch2][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][=Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][Ring1][S][C][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch1][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][S][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][=Branch2]
|
CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](SC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2R,4S,5R,6S)-4-methoxy-6-methyl-5-methylsulfonyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C49H74O15S/c1-12-26(2)43-29(5)18-19-48(64-43)24-35-21-34(63-48)17-16-28(4)42(27(3)14-13-15-33-25-57-46-41(50)30(6)20-36(47(51)60-35)49(33,46)52)61-39-22-37(55-9)44(31(7)58-39)62-40-23-38(56-10)45(32(8)59-40)65(11,53)54/h13-16,18-20,26-27,29,31-32,34-46,50,52H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26?,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-,45+,46+,48+,49+/m0/s1
|
[C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][=C][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][#C][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][O][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C@H1][Branch1][C][C][O][Ring1][=N][C@H1][Branch1][C][C][O][Ring2][Ring1][#Branch1][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Branch1][C][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][O]
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CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](S(C)(=O)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
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chembl_v29-multimodal_train
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(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-methylsulfanyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C49H74O13S/c1-12-26(2)43-29(5)18-19-48(62-43)24-35-21-34(61-48)17-16-28(4)42(27(3)14-13-15-33-25-55-46-41(50)30(6)20-36(47(51)58-35)49(33,46)52)59-39-22-37(53-9)44(31(7)56-39)60-40-23-38(54-10)45(63-11)32(8)57-40/h13-16,18-20,26-27,29,31-32,34-46,50,52H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26?,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-,45-,46+,48+,49+/m0/s1
|
[C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][Branch2][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][=Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][Ring1][S][C][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch1][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][S][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][=Branch2]
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CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](SC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
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chembl_v29-multimodal_train
|
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-methylsulfonyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
|
InChI=1S/C49H74O15S/c1-12-26(2)43-29(5)18-19-48(64-43)24-35-21-34(63-48)17-16-28(4)42(27(3)14-13-15-33-25-57-46-41(50)30(6)20-36(47(51)60-35)49(33,46)52)61-39-22-37(55-9)44(31(7)58-39)62-40-23-38(56-10)45(32(8)59-40)65(11,53)54/h13-16,18-20,26-27,29,31-32,34-46,50,52H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26?,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-,45-,46+,48+,49+/m0/s1
|
[C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][=C][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][#C][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][O][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C@H1][Branch1][C][C][O][Ring1][=N][C@H1][Branch1][C][C][O][Ring2][Ring1][#Branch1][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Branch1][C][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][O]
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CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](S(C)(=O)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
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chembl_v29-multimodal_train
|
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