Dataset Viewer
Molecule_ID
stringlengths 13
41
| SMILES
stringlengths 24
166
⌀ | InChI_Key
stringlengths 27
27
⌀ |
|---|---|---|
00A0B17624716197_FB55D56B5E6E42C5_6041_UN
|
NN4C=NC1=C(C=C(C=C1)NCC2=C(C)C3=C(O2)C=CC=C3)C4=O
|
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|
00B485C544F82D8C_565C0D18A9E16A54_6041_UN
|
C2(=C1CCCC1=NC(=N2)C3CC3)NC4=CC(=C(OCCN(C)C)C=C4)F
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|
01B30B5D9C797B6F_863A99FF8FEC6E96_6038_UN
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CN1C(=O)OC2=C1C=CC(=C2)CNC(=O)C3=COC(=C3)C4=CSC=C4
|
JUTWFZVUXJWMCS-UHFFFAOYSA-N
|
044D2247FC10D86C_C940C5B0A1726F42_6041_UN
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CC(C)OC1=NC(=C(C=C1)NCC2=CC(=C(C)C=C2)[N](=O)=O)C#N
|
WYAJTNSEEVFVRS-UHFFFAOYSA-N
|
05E04233EF1BA440_1781C8D824886C82_6034_UN
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N#[N]=NCC2=NC1=C(C=CC=C1)N2C3=CNC(=CC3=O)C
|
KXFWNPFTKYOTND-UHFFFAOYSA-N
|
0A235759FD62F196_03093E23EDE2ABD8_6026_UN
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CC(C)C1=NC(=C[NH]1)[S](=O)(=O)NCC2=CC=C(C=C2)N3CC=CC3
|
COFASFZRSUYMFQ-UHFFFAOYSA-N
|
0A8B910974EE5087_20E71EAC818E0888_6041_UN
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O=[N](=O)C1=C(C2=C(N=C1)C=CC(=C2)F)NC[C@H]4[C@H](C3=NC=C[N]3C)OCCC4
|
IIQZDZPSNWBIMY-KPZWWZAWSA-N
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0AFB518652232363_A3F92B7762EC7903_6038_UN
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COC1=C(C=CC=C1)C(CNC(=O)C2=C(C=CC(=C2)[S](=O)(=O)C3CCCC3)F)N4CCCCC4
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KKDLEQICKUKASV-UHFFFAOYSA-N
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0B58BF961B96691B_8C8BBD182D8E978F_6038_UN
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C[N]1N=C(C(=C1)NC(C3=C2C=CC=CC2=C(C)C=C3)=O)N
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FQYUHINMQDZZCA-UHFFFAOYSA-N
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0E937EB4898D9771_8272F2A6CDD2631E_6038_UN
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CN1C(=O)OC2=C1C=CC(=C2)CNC(=O)C3=CC=C(C#N)S3
|
WRWKNEPUWUGJIE-UHFFFAOYSA-N
|
0FF57ECB178B8FBC_847200BCA6D74B46_6041_DP
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N2CC[C@@H]1CN(C[C@@H]1C2)C3=NC=C(N=C3)NCC4(N(C)C)CCOCC4
|
KGXVAVSKOYJCET-CVEARBPZSA-N
|
108EF5BB9608230A_0665FCD083B160D9_6038_UN
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N[S](=O)(=O)C1=C(C=CC(=C1)F)OC(=O)C3=C[N]2CCCCC2=C3
|
RKQABCTZHNZFFG-UHFFFAOYSA-N
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10D210581E99CAB9_D1951FF8B13ABAE7_6038_UN
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N(C1=CC(=CC=C1)C2=CC3=C(C=C2)OCC3)C(C4=CN(C(=CC4=O)C)C)=O
|
MPSPQMQZZRBVFT-UHFFFAOYSA-N
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11910FCCBAC6842E_ABE256C14C8EBFA9_6038_UN
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S(CC1=CC=C[NH]1)C(CCN2C(C(=C(C)C2=O)C)=O)=O
|
UDZIHUGIUONWJT-UHFFFAOYSA-N
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13D64D899C066DBE_F73537A414F37FDA_6026_UN
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CC1=C(C=CC=C1)[N]2C=C(C=N2)[S](=O)(=O)NCC3=C(C=CC=C3)CN4CCCCC4
|
LUVOQHXLNKASLK-UHFFFAOYSA-N
|
167C15BD2D23555C_5AD85E64EDC5AF72_6029_DP
|
N2CCC1=C(C=CC=C1)C2CN[S](C4=C3OCOC3=CC=C4)(=O)=O
|
CDSUYRUEIUKSOG-UHFFFAOYSA-N
|
17C0051CBEFF9856_BE6F2100FC5C3951_6039_UN
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COC(=O)C(C)(C)COCC(NC1=C(C(OC)=O)SC=C1)=O
|
JLAKGIJNRAFNSV-UHFFFAOYSA-N
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1A0F2498EEEDA276_65F11FFF1E5B1F0E_6004_UN
|
C1(=CC2=C(C=C1)C(=O)OC2)C3=C(OC)C(=CC(=C3)C)C
|
SSRMFRSQHNWHRZ-UHFFFAOYSA-N
|
1B8AB1383A7DA3AA_6D7C0894AB8291D4_6041_UN
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C1(=NC=C(C=C1)CN2CCOCC2)NC3=C(C=CC(=C3)[S](=O)(=O)N4CCCCC4)N5CCOCC5
|
NNZKVQRMYONHLL-UHFFFAOYSA-N
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1C4F490FAD2625A3_9A150514D96AAA22_6026_UN
|
CC1=C(C=N[NH]1)[S](=O)(=O)NCC2=CC(=CC=C2)C3CC3
|
XCEZCAXVSIYBSW-UHFFFAOYSA-N
|
1E2B7C61C5560E96_05070843CFE88785_6038_UN
|
C[N]1C=CC(=N1)N4CCC(NC(C3=CN=C(N2CCN(C)CC2)S3)=O)C4
|
BKLXVFFEAHKDAZ-UHFFFAOYSA-N
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1FD386FC574E7BC4_040FB27F37E340AF_6038_UN
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CCON3CCC(NC(=O)C2=CC1=C(C=CC(=C1Cl)F)[NH]2)CC3
|
IDWWAPGFKMAXEU-UHFFFAOYSA-N
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1FFE34A993A955BD_8E6574F6EB26DC04_6026_DP
|
CC1=CC=C(C=C1)[N]2C=C(C=N2)[S](=O)(=O)NC3C4=C(CCNC3)C=CC=C4
|
KBHWFFIFUMRWPP-UHFFFAOYSA-N
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21A826475EE0802B_830341F65CB1CACA_6034_UN
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CC2=C1N=C(N(C1=CC=C2)CCN3C=C(N)C=CC3=O)N
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SXDXOKKKEUGFLF-UHFFFAOYSA-N
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22B1331785BCE849_92E2E9FA7E0575D4_6038_UN
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CC1=CC=C(C=C1)C2=NC(=CO2)CCNC(=O)C3=CC(=C[NH]3)[S](=O)(=O)N4CCOCC4
|
IPNVFGFVQCFYLD-UHFFFAOYSA-N
|
23B758DA613D3D53_B0C97B4C411D3211_6038_UN
|
COC(=O)C(C)(C)CNC(C1=C[NH]C(=C1)C(OC)=O)=O
|
GMGNVVPSTLKVRP-UHFFFAOYSA-N
|
2504C7CCC7688C9C_E1EBBF1EEBF30205_7017_UN
|
CC2=C1C=CC=C(C1=CC=N2)[S](=O)(=O)N4C(C3=NC=C[N]3C)CC(N)CC4
|
UAOILIYQQAHEDO-UHFFFAOYSA-N
|
280BECFF67A673A7_65068A765C2A66C7_6041_UN
|
CCOC(=O)C(C)(C#N)C1=C(C=CC=N1)NCC(CC(OC)=O)(C)C
|
LZDLRXRVYARAJC-UHFFFAOYSA-N
|
2AD92D8DE357A1ED_B26B66993CFAB201_6004_UN
|
C1(=CC2=C(C=C1)C(=O)OC(=O)C2)C3=CC(=C(OC)C=C3)F
|
UVFJPAABDYKAER-UHFFFAOYSA-N
|
2CAEA92692528620_F3861E2A1D5CB2A9_6026_DP
|
CC1=C(C2=C(C=C1)C=CC=N2)[S](=O)(=O)NCC4=C(C3CNC3)OC=N4
|
YTOGHUCOEFEPKP-UHFFFAOYSA-N
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2EE358133C38E4DD_7F8F060F47E41EAA_6026_DP
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[S](=O)(=O)(C1=CC2=C(C=C1)C=CC=N2)NCC4=C(C3CNC3)OC=N4
|
TWJAJAUFSCDHBJ-UHFFFAOYSA-N
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2F2504947FCCADB8_EB8EA63EEBC21D66_6038_DP
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COC1=CC(=C(C=C1)COC(C3=CC2=C(NCC2)C=C3)=O)OC
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IXBYVFUFMVAWJK-UHFFFAOYSA-N
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31F02CB6AECA3B57_5ADD59950B31194B_6038_UN
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CN1C(=O)OC2=C1C=CC(=C2)CNC(=O)C4=CC3=CSC=C3S4
|
PHFOJMRBXJMZCD-UHFFFAOYSA-N
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329487E532871E6C_745EF775C3677FC2_6026_UN
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CC1=C(C=CC=C1)[N]2C=C(C=N2)[S](=O)(=O)NCC3=C(C=CC=C3)CN4CCCC4
|
XNPJRDZHAYPRSP-UHFFFAOYSA-N
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342701EF67BC6734_2E8CC01D4BE841E0_6026_UN
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C[N]1C=C([N](=O)=O)C(=N1)[S](=O)(=O)NCC2C(F)(F)C23CCC3
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WQJBWHBGYGFDII-UHFFFAOYSA-N
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3538BB4FC5615DE5_63807E65A13053E2_6029_UN
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COC1=C(C=C(C=C1)CN[S](C2=CC=CC3=C(O)C=CC=C23)(=O)=O)OC
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CICZBQGVPSMXIR-UHFFFAOYSA-N
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36FC21598D7A068A_47DC7F7C5F337538_7017_UN
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CC2=C1C=CC=C(C1=CC=N2)[S](=O)(=O)N4CCC(C3=CC(=N[NH]3)N)CC4
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ZHBOQLMXNXAAAU-UHFFFAOYSA-N
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3700B99BE08B6E3A_B0959525E196E07E_6041_UN
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CC2=C1C(=NC=CC1=CC=C2)NC3=C(C=CC(=C3)[S](=O)(=O)N4CCOCC4)N5CCOCC5
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FVSYABOOTQGHTL-UHFFFAOYSA-N
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371D94384EC0FC8D_B8022E3F7108A69E_6038_UN
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N(C1CCN(CC1)[S](=O)(=O)N2CCOCC2)C(C3=CC=CC(=C3)CSC4=NC=C[N]4C)=O
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ARLZWNLLVQWKOQ-UHFFFAOYSA-N
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397B1F8FFF94DC9B_8D4F2CCF8D80F04F_6041_UN
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NN3C=NC1=C(C=C(C=C1)NCC2=C(C)C=CC=C2)C3=O
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HJWJBFCQKBLBKK-UHFFFAOYSA-N
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3CC4ADAD7C25D1B8_9A33EF4036C6440C_6041_UN
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NN4C=NC1=C(C=C(C=C1)NC2=CC=C(C=C2)C3=NC=CC=C3)C4=O
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HZMCUCONEXIATP-UHFFFAOYSA-N
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3F8861FD596A46E3_B847EFA688336098_6004_UN
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C1(=CC2=C(C=C1)C(=O)OC(=O)C2)C3=C(OC)C=CC=C3F
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LTWGXSUXPXSYPB-UHFFFAOYSA-N
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3FAB61A4EA1DF5E0_95B19280BC923D29_6038_UN
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COC1=C(C=CC(=N1)C(=O)N)NC(=O)C2=CC=C(C=C2)[S](=O)(=O)N3CCCCCC3
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KHLDEOOCPDIJMQ-UHFFFAOYSA-N
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410A4DE70D8CD057_89425242B822F2A0_7017_UN
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CC2=C1C=CC=C(C1=CC=N2)[S](=O)(=O)N4CCC(C3=NOC(=C3C)N)CC4
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MJSRJBMEBMPOFC-UHFFFAOYSA-N
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4146D4F26D40BD9F_62040ECF269DD365_6026_UN
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FC1=C(C=CC(=C1)C2OCCO2)[S](=O)(=O)N4CCN(C3=NC=CC(=C3)C#N)CC4
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NN4C=NC1=C(C=C(C=C1)NCC2=CC(=NC=C2)C3=CC=CC=C3)C4=O
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CC1=C(C=C(C(=C1)[S](=O)(=O)N3CCC(C2=CC(=NC=C2)N)C3)C)N
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CC(C)C1=NC(=C[NH]1)[S](=O)(=O)NCC2=CC(=CC=C2)N3CC=CC3
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N(C1=CC=C(C=C1)CN2CCSCC2)C(C4=CC=C([S](N3CCC(C)CC3)(=O)=O)S4)=O
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C1(=C(C=CC=N1)C(=O)N2CCCC2)NCC3=C(C)C=CC=C3C
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OC(=O)COC1=C(C=C(C=C1)NC2=C(C=C(OC)C=C2)OC)C3CCCCC3
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DVCCWKJEDYZYPE-UHFFFAOYSA-N
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CC1=C(N=C[NH]1)[S](=O)(=O)NCC2=CC(=CC=C2)C3CC3
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483B3F310FCF2C6D_0974401C9F2B3226_6026_DP
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[S](=O)(=O)(C2=C1C=CC=NC1=CC=C2)NCC4=C(C3CNC3)OC=N4
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CC1=C(SC(=N1)SCC(=C)Cl)CC(=O)OCC2(CN(C)C)CCC2
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LOYVEXCIUDGGEU-UHFFFAOYSA-N
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SC3=NN=C(C1=CC(=CC=C1)[S](=O)(=O)N2CCOCC2)[N]3C4=CC(=CC=C4)NC5C6(NCC5)CC6
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BYXSXXMVEFITLN-UHFFFAOYSA-N
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CC1=C(C=N[NH]1)[S](=O)(=O)NCC2=C(C=CC=C2)C3CC3
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CC(=CCOCC(C(C(OCC)=O)=NNC1=C(C=CC=C1)OC)=O)C
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O=[N](=O)C1=CC(=C(N=C1)NC4(CN2CCN(CC2)C3=NC=CC=N3)CC4)F
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O(C1(CCNCC1)C2=C(C=CC=C2F)F)C3=CC=C(C=C3)O[S](=O)(=O)O
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CC1=CC(=CC(=C1)C2=CC=CC=C2)[S](=O)(=O)NC4CCN(C3CCN(C)CC3)CC4
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58BCCCC89512F17F_6CE5FBA831F65ED5_6041_UN
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O=[N](=O)C2=C1N=CC=CC1=CC(=C2)NCC3(CCC3)C4=C(C=CC=C4F)F
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COC1=C(C=C(C=N1)[S](=O)(=O)N3CCC(OC2=CC=CC(=C2C)C)CC3)C
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[S](=O)(=O)(C1=CC2=C(C=C1)C=CC=C2)NCC4=C(C3CNC3)OC=N4
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C1(=NC=C(C=C1)CN2CCOCC2)NCC3=CC=C(S3)[S](=O)(=O)N4CCCC4
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FITRNELCATZWEL-UHFFFAOYSA-N
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CC2=C1C=CC(=CC1=NC(=C2)N)OC(C3=CC(=C(C(=C3)C)C)[S](N4CCC(C)CC4)(=O)=O)=O
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OFFSHOWXEBXPMK-UHFFFAOYSA-N
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CN1C(=CC(=O)N=C1C2=CC=C(C=C2)CN3C=CC=CC3=O)N
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CC(NC(=O)C1=C(C=CC(=C1)[S](=O)(=O)N2CCCCC2)N3CCCC3)C4=NC=CC=N4
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MPJAVRYXJJKOJW-UHFFFAOYSA-N
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C1(=NC=C(C=C1)[S](=O)(=O)N3CCC(CC2=CC=CC=C2)CC3)NC4CCCCC45CCCNC5
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O=[N](=O)C1=CC(=C(N=C1)NCC3(C2=CC=CC(=C2)OC)CC3)F
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NC(C1=CC=CC=C1)C2=CC3=C(C=C2)N(C=N3)C4=C(N)NC(NC4=O)=O
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DGVNBMQDONYJMY-UHFFFAOYSA-N
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6D263F4176B6175F_FE2D4516473AC2A4_6041_UN
|
OC(=O)C1=CC(=C(N=C1)F)NC2=CC=C(C=C2)OCCCN3CCCC3
|
MOTFWYPYLADUPY-UHFFFAOYSA-N
|
6EA2826A49CD487E_046566EDE49DA206_6026_UN
|
FC1(F)CC1[N]2C=CC(=N2)[S](=O)(=O)N3C(=C[N](=O)=O)SCCC3
|
FBJQIJUUIWZLGN-UHFFFAOYSA-N
|
6F5C84AB8F65D250_CADC5B37ACB90375_6041_UN
|
O=[N](=O)C2=C1N=CC=CC1=CC(=C2)NCC3=CC(=C(C=C3)F)COC4CCCC4
|
OGJGPGNIUZNAGH-UHFFFAOYSA-N
|
70C00BAF9063AF9E_1BD32CA705FE28F8_6034_UN
|
O=[N](=O)C1=CN(C2=C1C=C(C=N2)Br)CC3(C(C(C)C)N)CC=CC3
|
XYVPNDRMQHQLNW-UHFFFAOYSA-N
|
71E34DA6EB0F8AA8_07DBBDD502C3C60A_6038_UN
|
CC1=CC=C(C=C1)C(CNC(=O)C2=CC(=CC=C2)[S](=O)(=O)N3CCCCCC3)N4CCCC4
|
SCPCGSPHWAYVDF-UHFFFAOYSA-N
|
725C31398A7A5931_7FAB0DD8B286BF1D_6041_UN
|
O=[N](=O)C1=C(C2=C(N=C1)C=CC(=C2)F)NCC4(C3=C[N](C)N=C3)CCCO4
|
FEEDNTVYNZWFMQ-UHFFFAOYSA-N
|
726186A83578EC0A_FDE76BAF5A7C4274_6041_UN
|
C1(=NC=C(C=C1)[S](=O)(=O)N3CCC(CC2=CC=CC=C2)CC3)NCC4CCCCN4CC(C)C
|
YAFVCCSSWQUTHD-UHFFFAOYSA-N
|
735B0AC704CE17D0_805F58A41DE1008F_6041_DP
|
C1(=NC=C(C=C1)[S](=O)(=O)N3CCC(CC2=CC=CC=C2)CC3)NCC(C)NC
|
DMNXVALCTZYTTL-UHFFFAOYSA-N
|
774276CC08CDCE15_114D0A72A5A4143E_6004_UN
|
C1(=CC2=C(C=C1)C(=O)OCC2)C3=C(OC)C=CC(=C3)F
|
WNEOHYQNUQWAMZ-UHFFFAOYSA-N
|
775867E4C1D4B30A_6C3EABBB4413E23F_6022_UN
|
CN1C(=C(N)C(=O)N=C1C2=CC=C(C=C2)CN3C=CC=CC3=O)N
|
FXYNOMJTTWFMPT-UHFFFAOYSA-N
|
781FEE3BC086B4C7_75997F7408CE1B65_6026_UN
|
CC1=C(C=C(C=C1)[S](=O)(=O)N3CCC(CC2=CC(=C(C)C=C2)C)CC3)C
|
WLNYBZQEYNZBNX-UHFFFAOYSA-N
|
78510DDEE34C50B8_93DF8A67EFADDBD2_6026_UN
|
ClC1=CC(=C(C=C1)OCC2CCCCO2)[S](=O)(=O)N4CCN(CC3=CSC(=N3)C)CC4
|
LJJGSCBVKDSOLK-UHFFFAOYSA-N
|
78B8FA79BEF40DFA_43E6028605B44948_7017_UN
|
CC2=C1C=CC=C(C1=CC=N2)[S](=O)(=O)N4CCC([N]3N=C(C)C=C3N)CC4
|
VXOSTPMRSPKABI-UHFFFAOYSA-N
|
79314EF9063FD3D8_47319664F7148ADA_6038_UN
|
COC1=C(C=C(C=C1)CN2CCCC2)NC(=O)C3=CC=C(C=C3)[S](=O)(=O)NC4CC4
|
DVKXUHGJOQCKEW-UHFFFAOYSA-N
|
7A26BBD1209A6BF1_9B7367A122045441_6031_UN
|
CC1=C(SC(=N1)SCC(=C)Cl)CC(=O)OCC2(CN(C)C)CC2
|
ZRGFFILKAMNKSW-UHFFFAOYSA-N
|
7CC0FEDF7A83216D_F4F7D2E1FA271460_6034_UN
|
N#[N]=NCCC1=CN(C2=C1C=CC=C2)CC3=NNC(=CC3=O)C
|
RUAPGIBJJDYMIX-UHFFFAOYSA-N
|
7D8B774DBE2AA7DD_3CABBFF3CC5FA4E2_6041_DP
|
C1(=NC=C(C=C1)[S](=O)(=O)N3CCC(CC2=CC=CC=C2)CC3)NC5CCC(N4CCNCC4)CC5
|
ITRWGCXTLYZBSX-UHFFFAOYSA-N
|
7E824865C21C04AE_694A2C99C4C959D7_6038_UN
|
N(CC1=CC=C(C=C1)CN2CCCCC2)C(=O)C3=CC=C(C=C3)N4CCCN[S]4(=O)=O
|
WKIGASMBAFUUDE-UHFFFAOYSA-N
|
80EE0A501DEFF269_D10BB8427ADEBF73_6041_UN
|
CN1CCC(CC1)[N]2N=CC3=C2N=CC(=C3)NCC4=C(C=CC=C4)[S](=O)(=O)N5CCCCC5
|
ATJWBEQXMBSKTB-UHFFFAOYSA-N
|
86133B69C4596771_6703C6F4BBC6E653_6038_UN
|
N(CC1C(CCCC1)N2CCCC2)C(=O)C3=CC=C(C=C3)N[S](=O)(=O)C4=CC=CS4
|
RPIHPDLZZUDJHI-UHFFFAOYSA-N
|
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