Molecule_ID
stringlengths 13
41
| SMILES
stringlengths 24
166
⌀ | InChI_Key
stringlengths 27
27
⌀ |
|---|---|---|
EDB12982749CA7A4_E677A00C740748EB_7017_UN
|
CC2=C1C=CC=C(C1=CC=N2)[S](=O)(=O)N4CCC(C3=N[N](C)C(=C3)N)CC4
|
VJYHWAVJGMTBQO-UHFFFAOYSA-N
|
EEC61F277B86FBDE_EC6DD419CEF5FE49_6026_UN
|
FC1=C(C=CC(=C1)C2OCCO2)[S](=O)(=O)N4CCN(C3=CC=CC(=N3)C#N)CC4
|
VGLUWALWGYGLKD-UHFFFAOYSA-N
|
EFB9848976381C13_7B69CBC58E10D256_6026_UN
|
[S](=O)(=O)(C1=CC=C(Br)S1)N[S](C3=CC2=C(C=CC(=C2)OC)CC3)(=O)=O
|
VKNQSCHEYSMJBE-UHFFFAOYSA-N
|
F0EC90A02CDDF0B6_0F3605BBF3212686_7017_UN
|
CC1=C(C=C(C(=C1)N)[S](=O)(=O)N4C(C2=CC=CC(=C2)C3CC3)C4)C
|
SWJZDNYUPBBUPT-UHFFFAOYSA-N
|
F293C43FF98534D2_F621CC5FA18323E8_6038_UN
|
C[C@@H](OC(=O)C1=CC(=C(C=C1)N2CCCCC2)[S](=O)(=O)N3CCCCC3)C4=C(C=C(C=C4)F)C
|
PUCYDLNWUCCNPK-HXUWFJFHSA-N
|
F438ABD30F00F3BA_92529A93298CD526_6034_UN
|
NC1=NC(=CS1)C2=CN(C3=C2C=CC=C3)C4=CNC(=CC4=O)C
|
HABKXMARFNRAJY-UHFFFAOYSA-N
|
F54F0F89A680E57C_D16436C13D66813A_6038_UN
|
CC1=CC=C(C=C1)C(CNC(=O)C2=CC=C(O2)[S](=O)(=O)N3CCCCC3)N4CCCC4
|
ODQBBCMZXRFGQQ-UHFFFAOYSA-N
|
F56447E6CD7CD071_2816465BECBEF895_7019_DP
|
C(CO[P]1(=O)CC=CC1)=CC3=CC2=C(CCNC2)C=C3
|
KYYHHNRGVSFEBR-UHFFFAOYSA-N
|
F5A8BDDB04961FEF_78B00A02ACA97609_6034_UN
|
CC2=C1N=C(N(C1=CC(=C2)Br)C3=CC=CC=CC3=O)N
|
SWGOIKBMSKKXRF-UHFFFAOYSA-N
|
F5B0AFD94FD7E5B7_5AD3223941FF3475_6038_UN
|
CCCSC1=CC(=C(C=C1)[N](=O)=O)NC(C[C@@H](C2=CC(=C(C=C2)C)OC)C)=O
|
LZOXMYDOUHGEFN-HNNXBMFYSA-N
|
F610AE1E1A571669_220B9C48DA503A2F_6041_UN
|
O=[N](=O)C1=CC(=C(N=C1)NCC3(C2=CC(=C(C)C=C2)C)CCC3)F
|
PXTZCFFNJJFNFE-UHFFFAOYSA-N
|
F6D4D9DCCD2A3AB5_2023473445427658_6041_UN
|
CC1=C(C2=C(C=C1)C=CC=N2)NC3=C(C=CC(=C3)[S](=O)(=O)N4CCOCC4)N5CCCCCC5
|
ALVXTFNYYYFWKB-UHFFFAOYSA-N
|
F90E5783E0BA7601_B0DA32AC4EA04E84_6034_UN
|
CC1=CC=C(C=C1)CN2C(=CC(=O)N(C2=O)C3=C(CC)CCC3=O)N
|
BKCBMAPUHUNDCT-UHFFFAOYSA-N
|
FA349A78DA012D76_0FBCF0E11B207222_6041_UN
|
OC(=O)C1=CC(=NC(=C1)NC2=C(C(=CC=C2)F)C#N)N3CCOCC3
|
LDCXFWWPRMXSNU-UHFFFAOYSA-N
|
FA75FAAB0A1617C5_E3074AE653BFEA8B_6038_UN
|
N([C@@H](CCN1CCOCCC1)C(=O)N)C(=O)C3=C2C(=NOC2=NC(=C3)C4=C(C=CC=C4)F)C5CC5
|
FBFUXVBTSMGSDS-IBGZPJMESA-N
|
FED00C752CB0B0A1_65646CB4A338E3A9_6035_UN
|
CC2(COC(=O)COC1=C(C=C(C=N1)Br)CC#N)CC2
|
QBPLBZHWORDSKH-UHFFFAOYSA-N
|
rxn:2:107304:123809
|
CCCCCN(C)C1CCCCCC1NCC1(N(C)C)CCC(F)(F)CC1
|
IGZLPGGVCMUDJV-UHFFFAOYSA-N
|
rxn:2:107304:160479
|
CN(C)CCn1nc(C2CCCCC2)c2c1CCCC2NCC1(N(C)C)CCC(F)(F)CC1
|
DTWRBKQFHQHYAQ-UHFFFAOYSA-N
|
rxn:2:114374:132988
|
CN(C)c1nccc(N2C[C@@H](F)C[C@H]2CNC2CCCC(N(C)C)CC2)n1
|
UZTLGEFSRPQSMH-BFWZDYSYSA-N
|
rxn:2:66427:91160
|
CN(C)CCN(C)C1CCC(Nc2c(C3CCC3)cnn2CC2CC2(F)F)CC1
|
HACZHTWCQJRTLE-UHFFFAOYSA-N
|
rxn:2:70666:109890
|
CC1CCC(NC2CCC[Si](C)(C)CC2)C(N(C)C(C)C2CC2)C1
|
MTFPQWYUHMOCIW-UHFFFAOYSA-N
|
rxn:2:70799:120702
|
CC(C)C1C(F)(F)C12CCC(Nc1nn(CCN(C)C)cc1C1CCC1)CC2
|
TVVIHEJOMVIILR-UHFFFAOYSA-N
|
rxn:2:81415:109890
|
CC1CCCC(N(C)C2CCCCC2NC2CCC[Si](C)(C)CC2)C1
|
AQIVZNUCFUHGLU-UHFFFAOYSA-N
|
rxn:2:91160:104957
|
CN(C)CCN(C)C1CCC(Nc2c(C3CCCC3)cnn2CC2CC2(F)F)CC1
|
UULOCXVOWWANEI-UHFFFAOYSA-N
|
rxn:2:91160:122762
|
CN(C)CCN(C)C1CCC(Nc2cnn(C3CC4(C3)CC(F)(F)C4)c2)CC1
|
NZUWPTAABJUTFE-UHFFFAOYSA-N
|
rxn:2:91160:93560
|
CN(C)CCN(C)C1CCC(Nc2cc(C3CCCC3)nn2CC2CC2(F)F)CC1
|
KZVPJYWMYWXNEJ-UHFFFAOYSA-N
|
rxn:2:97818:109214
|
CN(C)CCN(C)c1ncccc1NC1CC2(C1)CC1(CC(F)(F)C1)C2
|
SHJODBKMRSHHQU-UHFFFAOYSA-N
|
rxn:2:99520:107304
|
CCC(C)CN(C)CC1CCCCCC1NCC1(N(C)C)CCC(F)(F)CC1
|
VUMGVFKHOQUVPA-UHFFFAOYSA-N
|
rxn:2:99839:114374
|
CN(C)c1nccc(N2C[C@@H](F)C[C@H]2CNC2CCCCC2CN2CCC(N(C)C)CC2)n1
|
IJVOGABCLKOHSI-YRMIQGFHSA-N
|
00D653FE10DCA4A7_53BA069F4B998A85_6026_UN
|
FC(F)C1=C(C=CC=C1)[S](=O)(=O)NCCN2CCOCC2C
|
DAWRUDKBCKHZOR-UHFFFAOYSA-N
|
02BB7F0BE7F49E64_2876385312255DF5_6034_UN
|
N#[N]=NCCC1=CN(C2=C1C=CC=C2)CC3=C(C)NC(NC3=O)=O
|
VRGPAFHHQRDCLA-UHFFFAOYSA-N
|
031842EAD17B4F59_D61DCE3DCBCCD81C_6041_UN
|
OC(=O)C1=CC(=C(N=C1)F)NC2=C(C=C(C)C=C2)[S](=O)(=O)N3CCOCC3
|
MQUQATOZDQEUKN-UHFFFAOYSA-N
|
03FAC30C3798ADBC_6E64000BB562147E_6026_UN
|
COC(=O)C1=CC(=CN=C1)[S](=O)(=O)NCC2=C(C=CC=C2)C3CCC3
|
MPWMZJLVKORZLU-UHFFFAOYSA-N
|
0410CCD241DBA8D9_D822BF247A8018E8_6029_UN
|
N(C1C(CCC1)=O)[S](C3=CC(=C2C=CN=C(C2=C3)Cl)F)(=O)=O
|
DOFFKIPQOPQBJZ-UHFFFAOYSA-N
|
049F25557C4ABDF4_9153B1F306DA8A84_6035_UN
|
NCC2CCCC(COC1=CC=C(C=C1)O[P](=O)(O)O)N2
|
XGSFLSXUOYQFCL-UHFFFAOYSA-N
|
06052798FBC5A49C_59C28EF49672004E_6041_UN
|
OC(=O)C1=C(N=CC=C1)N4CCN(CC2=CC(=CC=C2)N[C@@H](CC3=C[N](C)C=N3)C(=O)O)CC4
|
XUZBOESKHFUNIV-NRFANRHFSA-N
|
0732A8CE425F6094_6B59731AFCA66597_6038_UN
|
CCC(C)OC1=NC=CC(=C1)CNC(=O)C2=CC=C(O2)[S](=O)(=O)N3CCOCC3
|
OGADXKSJVPYDBL-UHFFFAOYSA-N
|
07DF4B98CFFAB3AD_5EA77E4B4E2BC036_6026_UN
|
COC(=O)C2=C1C=CC=C(C1=CC=C2)[S](=O)(=O)NCC3CCN(CC3)C4CC4
|
ZXDAZKFTWPPKJS-UHFFFAOYSA-N
|
0801FFE5C8E5A12A_636C79646F4E03BE_6026_DP
|
FC2=C1OC=CC1=C(C=C2)[S](=O)(=O)NCC=C3CCNCC3
|
UMBFRGIVCMJAKY-UHFFFAOYSA-N
|
08025FD1EDF4CDDB_ED8B2B96592C648F_6038_UN
|
CC1=NC=C(C=C1)COC(=O)C2=CC(=C[NH]2)[S](=O)(=O)N3CCSCC3
|
ZYSVUBQCIUHAAE-UHFFFAOYSA-N
|
0848FBDB0D2A9D7D_CD438F2A7B3F466C_6035_UN
|
O(CC1OC2=C(NC1)C=CC=C2)C3=CC=C(C=C3)O[P](=O)(O)O
|
LEQKPLMSVFQPGE-UHFFFAOYSA-N
|
0890F5439D3A5008_625B5CC2682D0C00_6026_UN
|
COC(=O)C1=C(C=CC=N1)[S](=O)(=O)NCC2=CC=C(C=C2)C3CC3
|
RJKLGPXZBMLBSI-UHFFFAOYSA-N
|
08DCDA81F1085982_FE300E408688F970_6026_UN
|
CC1=C(C=CC(=C1)[S](=O)(=O)NCC(N2CCCC2)C3=CC=CS3)Br
|
XHUHGQTWGCVHQL-UHFFFAOYSA-N
|
0AE7AF4AF7108DC9_A0004DCCE231FC13_6026_UN
|
COC1=C(N=CC=C1)[S](=O)(=O)NCC2=C(C=CC=C2)OCC3CCCCC3
|
DPTNXACSJNHDBI-UHFFFAOYSA-N
|
0B4FB7F2FBB28BBB_D4B96471992978B0_6035_UN
|
O(C1CC(NC1)C2=CC=C(C=C2)F)C3=CC=C(C=C3)O[P](=O)(O)O
|
BYKPCOXIFPMJDB-UHFFFAOYSA-N
|
0BAAC64B9B12C785_A79C765F9D8E7854_6026_UN
|
[S](=O)(=O)(C1=C(C=CS1)C2OCCO2)NCC3CCN(CC3)C4=NC=CC=N4
|
TUFPKBHKBHZHGS-UHFFFAOYSA-N
|
0C7CE1BD8F4594B9_7FD5F311B5744518_6038_UN
|
CCC1=C(C=C(C=C1)NC(=O)C2=NC=CC(=C2)N3CCCCC3)[S](=O)(=O)N
|
MPVDFGGWZMPVKS-UHFFFAOYSA-N
|
0CB391047B0141F5_BA71245ECB158D8A_6034_UN
|
NC1=CC2=C(C=C1)N(C(=N2)C3=NC=CC=C3)C4=CNC(=CC4=O)C
|
VANHEGBNDXBWAJ-UHFFFAOYSA-N
|
0D03CDE4BCA54FD9_A4BF5BD424FD9552_6041_UN
|
CC1=C(N=C(C=C1)NC2=C(OC(C)C)C=CC(=C2)[S](=O)(=O)N3CCOCC3)F
|
SBYUNDSXANZAPJ-UHFFFAOYSA-N
|
0D283D24CE4CECDB_201E14944F836D14_6038_UN
|
N(CC1=C(C=CC=C1)C[N]2C=CC=N2)C(C3=CC(=C(C)O3)[S](=O)(=O)C)=O
|
KSFBFCQUEYNSAA-UHFFFAOYSA-N
|
0E21D07A7E9AEE09_F265803369B10DCC_6003_UN
|
O(C1CCCCC1[N]2C=CC(=N2)[N](=O)=O)C3=CC=C(F)C4=C3C(NC=N4)=O
|
CHXBNRXRNLPDNX-UHFFFAOYSA-N
|
0E4BC5411531ADC3_2FD2AAF5489B18C8_6034_UN
|
O=[N](=O)C1=CC2=C(C(=C1)Cl)N=CN(C2=O)C[C@@H]4[C@@H](C3=CN=C[N]3C)N(CCC4)C5CC5
|
XGUUZTFNKAMSBC-XCLFUZPHSA-N
|
0FEC13B58469D784_6A106AF58A66B9FD_7017_UN
|
N4([S](=O)(=O)C1=CC=C(C=C1)N2CCNCC2)[C@H](C3=NC=C[N]3C)[C@@H](CC4)N
|
PORRRYLMTKVWBF-SJORKVTESA-N
|
100187ECE73D5135_0BAB9CD8D308CA0B_6038_UN
|
CC1=NC(=C(C=C1)NC(C2=CN(C(=CC2=O)C)C)=O)N
|
GUDXPJWLGYHTQB-UHFFFAOYSA-N
|
103510417D49E2EE_F0CEC405B3284037_6041_UN
|
CC(C)OC1=NC=C(C=C1)NC2=C(C=C(C)C=C2)[S](=O)(=O)N3CCOCC3
|
NHUGQWPKNXIVDG-UHFFFAOYSA-N
|
115B5FFF471A4D59_E24DAE273A3F8AF1_6026_DP
|
COC(=O)C2=C1C=CC=C(C1=CC=N2)[S](=O)(=O)NCC3C4CNCC34
|
ZFQKTFFEPISICR-UHFFFAOYSA-N
|
11E6B1032F6CEDDE_C27724E94522BE17_6026_UN
|
CCC1=C(C=C(C=C1)[S](=O)(=O)N[S](=O)(=O)C2=CC=C(C=C2)C3CCCCC3)Cl
|
PZGKVGZECFJHRO-UHFFFAOYSA-N
|
120DB07C15C9E7CB_F474ADFC8348BEC3_6038_UN
|
N(C1=CC=C(C=C1)N2CCCN[S]2(=O)=O)C(C4=C(C)[N]3C=CN=C3S4)=O
|
VDPYFDFRFFPSJV-UHFFFAOYSA-N
|
12CF9BA4EC245533_26C46F4811D9733E_6026_UN
|
COC1=C(C=C(C=C1)[S](=O)(=O)NCC2CCN2C3CCCC3)C4=CC=CC=C4
|
PPLGTURSXZLVFK-UHFFFAOYSA-N
|
138B1D8EF9BF5F67_8A04954BEC941105_6026_UN
|
O=[N](=O)C2=C1C=CC=NC1=C(C=C2)[S](=O)(=O)NCC3C(CCCC3)C4CC4
|
UZDYRGWEPUEDRW-UHFFFAOYSA-N
|
13D72E326D8519B1_C99A03764FDF18E1_6038_UN
|
O(C1=CC2=C(N=C1)C=C[NH]2)C(C3=CC(=C[NH]3)[S](NCC)(=O)=O)=O
|
HSGDQJGUBIKUCY-UHFFFAOYSA-N
|
149F68207A1F3AC2_B42E9D43E22BF44C_6026_UN
|
FC1=C(C=C(C=C1)[S](=O)(=O)N[S](=O)(=O)CC2=CC=C(C=C2)C3CCCCC3)Br
|
OLXXWKQFJAQTIT-UHFFFAOYSA-N
|
14E6C8CF93E2FA2A_A2F0DCA9771D47D7_6026_UN
|
FC2=C1C=CC=CC1=CC(=C2)[S](=O)(=O)N[S](=O)(=O)CC3CCCC(O3)C4CC4
|
ZVCUFXQPLUNZIC-UHFFFAOYSA-N
|
150116731C9A4793_8214068F9ECE61AB_6026_UN
|
CC1=CC2=C(N=C1)C(=CC=C2)[S](=O)(=O)N[S](=O)(=O)CC3CCCC(O3)C4CC4
|
DUYWXZANWUTPEE-UHFFFAOYSA-N
|
15398842A31D5E75_E135512C6B6340CD_6041_UN
|
COC1=C(C=CC(=C1)C=NO)OCC2=CC=C(C=C2)NCC[PH](=O)O
|
LYBDNWOCXHDBIV-UHFFFAOYSA-N
|
154F48E042F74E81_A426F4CB734AA3AC_6035_UN
|
O(C1CCCC1)C2=CC(=CC3=CC(=CC(=C23)N)[S](=O)(=O)O)[S](=O)(=O)O
|
CGMRFVQIEXNEIQ-UHFFFAOYSA-N
|
15624203192CE23A_329DB4FEFCC3CADD_7017_UN
|
N4([S](=O)(=O)C1=CN=C(N=C1)C2=CC=CC=C2)CCC(C3=CC(=N[N]3C)N)CC4
|
LQXDGSBRGOZCMF-UHFFFAOYSA-N
|
15A85A6C0A005809_15F0E99AA130EDB2_6038_UN
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N(CC1=CC=C(S1)[S](=O)(=O)N)C(C2=CC=CC(=N2)N3CCN(C)CC3)=O
|
BJAJHLOUZJHYPA-UHFFFAOYSA-N
|
16150E44F8976BCE_D09C3CB393E2959C_6038_DP
|
N1CCCCCC1CNC(=O)C2=CC=C(C=C2)[S](=O)(=O)CC3=CN=CC=C3
|
LCRALBGFMVAECO-UHFFFAOYSA-N
|
1640ECE2F31001B8_6A98B143F7736852_6034_UN
|
NC1=CC2=C(C=C1)N(C(=N2)C3=CC=CO3)C4=CNC(=CC4=O)C
|
HFQZGUZYBXGCPX-UHFFFAOYSA-N
|
16752304912E9AAC_0C69D0B8034373E0_6026_UN
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[S](=O)(=O)(C1=C(C=CS1)C2OCCO2)N3CCN(CC3)C5=C4SC=CC4=NC=N5
|
KWBFLEBARIJCRG-UHFFFAOYSA-N
|
1730427C1E6A48DD_E7130FBC6F34CB99_6031_UN
|
CN(C)C1=NC(=C(C=N1)Br)C(=O)OCCCN2CCC(N(C)C)CC2
|
ASSMTKKPLKKEBH-UHFFFAOYSA-N
|
1784BEC4CB860DEE_A3A5B3C7285C600F_6041_UN
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O=[N](=O)C1=CC(=C(N=C1)NCC(SCC)(SCC)SCC)F
|
IIPNFHDUNKMZGM-UHFFFAOYSA-N
|
17C8B6E50B776604_36ED4EBC547FC237_7017_UN
|
CC1=C(C=N[NH]1)[S](=O)(=O)N3CCC(C2=CC(=NC=C2)N)C3
|
UWXSUMNLCMZSPU-UHFFFAOYSA-N
|
192D62D6B38A2646_6B1DFA29DE6C989E_6026_UN
|
CCC1=C(C=CC(=C1)[S](=O)(=O)N[S](=O)(=O)CC2=CC=C(C=C2)C3CCCCC3)Br
|
QZLBCGMLJQLXGN-UHFFFAOYSA-N
|
1A336E368D4824BB_FFC0F3604C62D274_6034_UN
|
COC1=CN(C(=CC1=O)C)CC2=C[N](C)N=C2C3=CC=C(C=C3)C#N
|
MUGHYKKZXCBNSY-UHFFFAOYSA-N
|
1B4B30381D2057E3_87807ED2190C8794_6026_UN
|
CN1C(=O)OC2=C1C=CC(=C2)[S](=O)(=O)NCC3CCC(CC3)F
|
AFWCJGVDWXAXTC-UHFFFAOYSA-N
|
1CE3B5DFAC3EAD77_ECAC8D7E8B68DEA2_6026_UN
|
CC1=C(C=N[NH]1)[S](=O)(=O)N2CCCCC2CC3=C(C=CC=C3)C4CC4
|
SNDAQLKRRKCWGD-UHFFFAOYSA-N
|
1D43DD35E3DECDCE_D5C49F0FF09D7A69_6026_UN
|
CC1=C(C=CC(=C1)[S](=O)(=O)NCC(N2CCCC2)C3=CN=CC=C3)C#N
|
QCPWKERCXKKKNM-UHFFFAOYSA-N
|
1D9214DA613F4570_BEC476D47B4EF195_6038_UN
|
CN1CCC(CC1)C2=CC(=CC=C2)NC(=O)C3=CC(=C[NH]3)[S](=O)(=O)N4CCCC4
|
IQKBVEBUQXFJTA-UHFFFAOYSA-N
|
1DCCBC54D1709E2B_1DCE15F8E6BA810C_6026_UN
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COCC1=CC(=CC(=C1)Cl)[S](=O)(=O)N[S](=O)(=O)C2=C[N](N=C2)C3CCOC3
|
UBPXNESTXOPFMN-UHFFFAOYSA-N
|
1EDCFF6F0E083019_FBD9157543DB26BF_6026_DP
|
FC1=C(C2=C(C=C1)C=NC(=C2)Cl)[S](=O)(=O)NC3CNC3
|
ARVRWFBUTMBLKX-UHFFFAOYSA-N
|
1F06BABC4C531590_34D45FA89CF1A240_6031_UN
|
NC2=C1N=C[N](C1=NC=N2)CCCC(=O)OCC(C(C3=NC=C[N]3C)N)(C)C
|
BTGLFEJHPIREJS-UHFFFAOYSA-N
|
1FC8444D77336948_34FD59F10142DB28_6026_UN
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FC1=C(C=CC(=C1)[S](=O)(=O)NC2CCN(CC2)C3CCCC3)OCC4=CC=CC=C4
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FVCGHLFRQMJRRI-UHFFFAOYSA-N
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20B00EFE5936EB61_1EA81A119FE8C450_6038_UN
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CN1CCC(CC1)C2=CC(=CC=C2)NC(=O)C3=CC(=CC=C3)[S](=O)(=O)NC4CC4
|
ULNLJGATMXJPRR-UHFFFAOYSA-N
|
20BEEB82CCD2D219_27735A0B6DE1B6E4_6026_UN
|
COC(=O)C2=C1C=CC=C(C1=CC=N2)[S](=O)(=O)NCC3C4CCCC34
|
TVGYMSYPBAMATO-UHFFFAOYSA-N
|
20DA3752E6B43516_87EBBE1744CE8FE6_6029_UN
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N(CC1=C(C(=CC=C1)O)O)[S](C2=CC=CC(=C2O)OC)(=O)=O
|
KPEHJPKYCUVVRL-UHFFFAOYSA-N
|
230815ABE74AB983_F09B58FDCE2E9CC8_6026_UN
|
CC1=C(C=CC(=C1)[S](=O)(=O)NCC(N2CCCC2)C3=CC=CS3)F
|
VBWJXJOQUZJUNY-UHFFFAOYSA-N
|
246B1915A931EFBC_311E4A95B1AC9BD9_6041_UN
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C1(=NC=C(C=C1)[S](=O)(=O)N3CCC(CC2=CC=CC=C2)CC3)NCC4CCOCC4
|
XRWJVMHZRCGASG-UHFFFAOYSA-N
|
25DB160E7B1A3B73_F352CC05349CF7C5_7017_UN
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CC1=C(C=C(C=C1)[S](=O)(=O)N3C(C2=CC=C(C)C=C2)CC(O)CC3)C
|
FXDWDAIRRQUDHL-UHFFFAOYSA-N
|
26FB85560759AD6E_930818C8F0D2A636_6041_UN
|
CCC1=NC(=CC(=C1)NC3=C(N2CCN(C)CC2)C=CC(=C3)F)C#N
|
MOHDEHCWVLGKOD-UHFFFAOYSA-N
|
280AD49A49675C57_18144F42C76F01BE_6038_UN
|
CC1=NC(=C(C=C1)OC(C2=CN=CC(=C2C)OC)=O)N
|
IFCUCTRRXTVUJT-UHFFFAOYSA-N
|
281810BE54CD9E30_92545B658230B6D1_6038_DP
|
O(C2=C1C=CC(=C(C1=NC=C2[N](=O)=O)F)F)C(C3CC(NC)C3)=O
|
IEHNJHXZDUWVRM-UHFFFAOYSA-N
|
28E62C79AF5DFD46_E66820CAB2A06E1C_6029_UN
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N([S](=O)(=O)CC1CCCC(O1)C2CC2)[S](C4=CC(=C3N=CC=CC3=C4)OC)(=O)=O
|
QYNOTOYVVAELKI-UHFFFAOYSA-N
|
29E5ECAC93197531_7A6F0E1BBABAB17D_6029_UN
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CCOC1=C(C=C(C=C1)N[S](C2=C[NH]N=C2C3=NC=CN=C3)(=O)=O)[S](=O)(=O)N4CCCC4
|
MNGBAGSZGQOSTK-UHFFFAOYSA-N
|
29FC3F79D3E27D68_675B162AF7E9FE26_6031_DP
|
N1CC(C1)(N=[N]#N)C(=O)OCCOCCNC2=NC=C(C=C2)Br
|
TZIBATMRKDZOES-UHFFFAOYSA-N
|
2A993AAACBBFB144_E5CEC8F1663EA9E0_6029_DP
|
CCC1=C(C=CC=C1)[S](=O)(=O)N[S](C2=CC=CC(=C2)COC3CCNCC3)(=O)=O
|
XFZICDFWRUNXOQ-UHFFFAOYSA-N
|
2AA0AB3DB31EFE07_B9905F270175E2E4_6038_DP
|
N(C1=CC(=C(N=C1)F)F)C(C2(CCNC2)COCC=C)=O
|
YSQZBCCXIDBZDK-UHFFFAOYSA-N
|
2B259B71B31A9C3D_67F94600BC7DEF85_6035_UN
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O(C1CN(C1)C2CNC2)C3=CC=C(C=C3)O[P](=O)(O)O
|
FBXUKZIZTIQTMN-UHFFFAOYSA-N
|
2B9F5679166A4581_BAB854A5F9BE3C1D_7017_UN
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NC1=C(C=CC=N1)[S](=O)(=O)N3CCC(C2=NOC(=C2C)N)CC3
|
WGWQYZKADBMDCQ-UHFFFAOYSA-N
|
Subsets and Splits
Filter Molecules by ID
Retrieves all records from the train dataset where the Molecule_ID starts with 'rxn:5', providing a basic filter on a specific subset of data.
Filter Molecules by ID
Retrieves all records from the train dataset where the Molecule_ID starts with 'rxn:4', providing a basic filter on a specific subset of data.