SMILES
string | label
int64 | InChI_Key
string | scaffold
string |
|---|---|---|---|
O=C(O[C@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
| 1
|
UKTAZPQNNNJVKR-ZSZSROOQSA-N
|
O=C(O[C@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
|
CC1(C)S[C@H]2C(NC(=O)[C@@H](C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
| 0
|
NZDASSHFKWDBBU-XHTPDXOGSA-N
|
O=C(NC1C(=O)N2CCS[C@@H]12)[C@@H](C(=O)Oc1ccccc1)c1ccccc1
|
O=C(CN1CCOC1=O)N1CCC[C@H](Cc2nc(-c3ccsc3)no2)C1
| 0
|
FLEBKIALLMMJEZ-GFCCVEGCSA-N
|
O=C(CN1CCOC1=O)N1CCC[C@H](Cc2nc(-c3ccsc3)no2)C1
|
COc1cc(Br)c2oc(C3CCNCC3)cc2c1
| 1
|
WZXHSWVDAYOFPE-UHFFFAOYSA-N
|
c1ccc2oc(C3CCNCC3)cc2c1
|
CNCC[C@H](O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)C([C@H](C)O)[C@H]3[C@@H]2C)CN1
| 0
|
PZLOCBSBEUDCPF-RBWSTKPXSA-N
|
O=C1C[C@H]2CC(S[C@H]3CCNC3)=CN12
|
C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@@H](C)[C@H]12
| 0
|
DMJNNHOOLUXYBV-DCHHYWPUSA-N
|
O=C1C[C@H]2CC(S[C@H]3CCNC3)=CN12
|
CNCC[C@@H](O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1
| 0
|
PZLOCBSBEUDCPF-YJIVIRPOSA-N
|
O=C1C[C@H]2CC(S[C@H]3CCNC3)=CN12
|
CNCC[C@H](O)[C@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@@H]2C)CN1
| 0
|
PZLOCBSBEUDCPF-DJQKSGLPSA-N
|
O=C1C[C@H]2CC(S[C@H]3CCNC3)=CN12
|
C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12
| 0
|
DMJNNHOOLUXYBV-AYAQEJOPSA-N
|
O=C1C[C@H]2CC(S[C@H]3CCNC3)=CN12
|
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12
| 0
|
DMJNNHOOLUXYBV-PQTSNVLCSA-N
|
O=C1C[C@H]2CC(S[C@H]3CCNC3)=CN12
|
C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@@H](C)[C@H]12
| 0
|
DMJNNHOOLUXYBV-SDONNHMOSA-N
|
O=C1C[C@H]2CC(S[C@H]3CCNC3)=CN12
|
CC(C)CC(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O
| 0
|
XLXSAKCOAKORKW-UHFFFAOYSA-N
|
O=C(CNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)NCC(=O)N1CCCC1
|
CC(C)CC(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(N)=O
| 0
|
BLCLNMBMMGCOAS-UHFFFAOYSA-N
|
O=C(CNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)NCC(=O)N1CCCC1
|
CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1
| 0
|
GFIJNRVAKGFPGQ-UHFFFAOYSA-N
|
O=C(CNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)NCC(=O)N1CCCC1
|
COCCN1CCN(c2ccc(Nc3ncc4ccn(C5CCCCC5)c4n3)cc2)CC1
| 1
|
CJVSJNDBBZIPFI-UHFFFAOYSA-N
|
c1cc(N2CCNCC2)ccc1Nc1ncc2ccn(C3CCCCC3)c2n1
|
CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1
| 1
|
ZUXABONWMNSFBN-UHFFFAOYSA-N
|
c1ccc2c(c1)N=c1ccccc1=C(N1CCNCC1)N2
|
Clc1cccc(C(c2ccc3[nH]cnc3c2)n2ccnc2)c1
| 1
|
UGFHIPBXIWJXNA-UHFFFAOYSA-N
|
c1ccc(C(c2ccc3[nH]cnc3c2)n2ccnc2)cc1
|
CCOC(=O)O[C@@H]1[C@@H](O[C@@H]2[C@@H](C)[C@@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@]2(C)O)O[C@@H](C)C[C@H]1N(C)C
| 0
|
BSUQCLSFQSUNED-JQQDRIONSA-N
|
O=C1CCCCOC(=O)C[C@H](O[C@H]2CCCCO2)C[C@@H](O[C@@H]2CCCCO2)CCC1
|
COc1ccc(C(C)(C)C)cc1CN[C@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
| 1
|
OMPCVMLFFSQFIX-FSRLHOSWSA-N
|
c1ccc(CN[C@H]2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1
|
O[C@@H](CN1CCCCC1)c1cc(-c2ccccc2)on1
| 1
|
XKFIQZCHJUUSBA-HNNXBMFYSA-N
|
c1ccc(-c2cc(CCN3CCCCC3)no2)cc1
|
OC(CN1CCCCC1)c1cc(-c2ccccc2)on1
| 1
|
XKFIQZCHJUUSBA-UHFFFAOYSA-N
|
c1ccc(-c2cc(CCN3CCCCC3)no2)cc1
|
O[C@H](CN1CCCCC1)c1cc(-c2ccccc2)on1
| 1
|
XKFIQZCHJUUSBA-OAHLLOKOSA-N
|
c1ccc(-c2cc(CCN3CCCCC3)no2)cc1
|
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O
| 1
|
GCFBRXLSHGKWDP-XCGNWRKASA-N
|
O=C1NCCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C=C(CSc4nnn[nH]4)CS[C@H]23)c2ccccc2)C1=O
|
COc1ccc(N2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3cccnc3)CC2)cc1
| 1
|
BFTHAFMSHQWVAU-UHFFFAOYSA-N
|
O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CCN(c2ccccc2)CC1
|
CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1
| 0
|
ANMATWQYLIFGOK-UHFFFAOYSA-N
|
O=c1ccoc2ccc(Oc3ccccc3)cc12
|
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1csc(N)n1
| 0
|
HJJDBAOLQAWBMH-UHFFFAOYSA-N
|
N=C(C(=O)NC1C(=O)N2C=C(CSc3nnn[nH]3)CSC12)c1cscn1
|
CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1csc(N)n1
| 0
|
HJJDBAOLQAWBMH-ODCIPOBUSA-N
|
N=C(C(=O)NC1C(=O)N2C=C(CSc3nnn[nH]3)CSC12)c1cscn1
|
O=C1C[C@H](c2cccc(Br)c2)C(=O)N1
| 1
|
UTVDIOAGFGTMTM-MRVPVSSYSA-N
|
O=C1C[C@H](c2ccccc2)C(=O)N1
|
CN1C(=O)C[C@H](c2ccccc2)C1=O
| 1
|
WLWFNJKHKGIJNW-SECBINFHSA-N
|
O=C1C[C@H](c2ccccc2)C(=O)N1
|
CCc1c(C)[nH]c2c1C(=O)[C@@H]1CN(C)CC[C@@H]1C2
| 1
|
PVZMYDPRVUCJKV-ZYHUDNBSSA-N
|
O=C1c2cc[nH]c2C[C@H]2CCNC[C@@H]12
|
COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC
| 1
|
VCKUSRYTPJJLNI-AWEZNQCLSA-N
|
O=C([C@@H]1CCCO1)N1CCN(c2ncc3ccccc3n2)CC1
|
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
| 0
|
WDJUZGPOPHTGOT-ADSZZZNASA-N
|
O=C1C=C([C@@H]2CCC3C2CC[C@@H]2C4CC[C@H](O[C@H]5CC[C@H](O[C@H]6CC[C@H](O[C@H]7CCCCO7)CO6)CO5)C[C@H]4CC[C@@H]32)CO1
|
C[S+](CCC(N)C(=O)O)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
| 1
|
MEFKEPWMEQBLKI-UHFFFAOYSA-O
|
c1ncc2ncn(C3CCCO3)c2n1
|
COc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O
| 0
|
IXOXBSCIXZEQEQ-UHFFFAOYSA-N
|
c1ncc2ncn(C3CCCO3)c2n1
|
Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
| 1
|
OIRDTQYFTABQOQ-UHFFFAOYSA-N
|
c1ncc2ncn(C3CCCO3)c2n1
|
Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)O1
| 1
|
PTOAARAWEBMLNO-UHFFFAOYSA-N
|
c1ncc2ncn(C3CCCO3)c2n1
|
Nc1nc(Cl)nc2c1ncn2C1OC(CO)C(O)C1F
| 0
|
WDDPHFBMKLOVOX-UHFFFAOYSA-N
|
c1ncc2ncn(C3CCCO3)c2n1
|
Nc1nc(F)nc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
| 0
|
GIUYCYHIANZCFB-UHFFFAOYSA-N
|
c1ncc2ncn(C3CCCO3)c2n1
|
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
| 0
|
UDMBCSSLTHHNCD-UHFFFAOYSA-N
|
c1ncc2ncn(C3CCCO3)c2n1
|
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O
| 0
|
ZKHQWZAMYRWXGA-UHFFFAOYSA-N
|
c1ncc2ncn(C3CCCO3)c2n1
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.O.O.O
| 0
|
MQXQVCLAUDMCEF-CWLIKTDRSA-N
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NS(=O)(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+]
| 0
|
DLJRZFNLBKBWMD-ZQDFAFASSA-L
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
| 0
|
AVKUERGKIZMTKX-NJBDSQKTSA-N
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12
|
CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
| 0
|
FPPNZSSZRUTDAP-UWFZAAFLSA-N
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12
|
CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
| 0
|
JGSARLDLIJGVTE-MBNYWOFBSA-N
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12
|
CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1
| 0
|
BHELIUBJHYAEDK-OAIUPTLZSA-N
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12
|
COC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(Cl)c(Cl)c1
| 0
|
JKXQBIZCQJLVOS-GSNLGQFWSA-N
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12
|
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
| 0
|
ZEMIJUDPLILVNQ-ZXFNITATSA-N
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12
|
CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O
| 0
|
JETQIUPBHQNHNZ-OAYJICASSA-N
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
| 0
|
FPPNZSSZRUTDAP-BBGACYKPSA-N
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12
|
C=N[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1
| 0
|
FZECHKJQHUVANE-OZTPJHRESA-N
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12
|
CC(=O)OCOC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C
| 0
|
NLOOMWLTUVBWAW-BFYDXBDKSA-N
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12
|
CC(C)(C)C(=O)OCOC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
| 0
|
ZEMIJUDPLILVNQ-ATNYBXOESA-N
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O
| 0
|
JETQIUPBHQNHNZ-NJBDSQKTSA-N
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NS(=O)(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
| 0
|
OIECDSKSPRTZHG-BBGACYKPSA-N
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
| 0
|
LSQZJLSUYDQPKJ-NJBDSQKTSA-N
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12
|
CNC(=O)C[C@H](N)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1
| 0
|
BHELIUBJHYAEDK-QSSYGMBASA-N
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12
|
CC(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C
| 0
|
NLOOMWLTUVBWAW-HLLBOEOZSA-N
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NS(=O)(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
| 0
|
OIECDSKSPRTZHG-NJBDSQKTSA-N
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](c3ccccc3)S(=O)(=O)O)C(=O)N2[C@@H]1C(=O)O
| 0
|
JETQIUPBHQNHNZ-ZHSDAYTOSA-N
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12
|
CNC1CCc2ncsc2C1
| 1
|
YDSVAKPJAOSZJA-UHFFFAOYSA-N
|
c1nc2c(s1)CCCC2
|
CCCN[C@@H]1CCc2nc(N)sc2C1
| 1
|
FASDKYOPVNHBLU-SSDOTTSWSA-N
|
c1nc2c(s1)CCCC2
|
CN[C@H]1CCc2ncsc2C1
| 1
|
YDSVAKPJAOSZJA-LURJTMIESA-N
|
c1nc2c(s1)CCCC2
|
CCCNC1CCc2nc(N)sc2C1
| 1
|
FASDKYOPVNHBLU-UHFFFAOYSA-N
|
c1nc2c(s1)CCCC2
|
CCCN[C@H]1CCc2nc(N)sc2C1
| 1
|
FASDKYOPVNHBLU-ZETCQYMHSA-N
|
c1nc2c(s1)CCCC2
|
CN[C@@H]1CCc2ncsc2C1
| 1
|
YDSVAKPJAOSZJA-ZCFIWIBFSA-N
|
c1nc2c(s1)CCCC2
|
CCCCCCCCCCCCCC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(OCc5ccccc5)c5c4[C@]2(CCN3C)[C@@H]1O5
| 1
|
GODGZZGKTZQSAL-NORXGTIGSA-N
|
C1=C[C@H]2[C@H]3Cc4ccc(OCc5ccccc5)c5c4[C@]2(CCN3)[C@@H](C1)O5
|
C[C@]12CC(=O)[C@@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]43C)[C@H]1CC[C@H]2C(=O)CO
| 1
|
XWYBFXIUISNTQG-ZUQBBOAASA-N
|
O=C1CC2CCC[C@@H]2[C@@H]2CC[C@@H]3CCCCC3[C@H]12
|
O=C(OCc1ccccc1)N1CCC(CNc2ccccn2)CC1
| 0
|
BKWXCVZIALOBBS-UHFFFAOYSA-N
|
O=C(OCc1ccccc1)N1CCC(CNc2ccccn2)CC1
|
COc1ccc(N2CCCC2=O)cc1CNC1CCCNC1c1ccccc1
| 0
|
RSULMLYEIFKILJ-UHFFFAOYSA-N
|
O=C1CCCN1c1cccc(CNC2CCCNC2c2ccccc2)c1
|
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3CC(C=O)=C4C=C(OCCCl)CCC4(C)[C@@]3(F)C(O)CC12C
| 1
|
QNXUUBBKHBYRFW-DEENWUMDSA-N
|
C1=CC2=CCC3C(CCC4C3C[C@H]3OCOC43)C2CC1
|
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3CC(C=O)=C4C=C(OCCCl)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
| 1
|
QNXUUBBKHBYRFW-YFVIFHCDSA-N
|
C1=CC2=CCC3C(CCC4C3C[C@H]3OCOC43)C2CC1
|
O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NCNN3)CS[C@@H]12
| 0
|
NSDBYEZZBVVWBA-RISCZKNCSA-N
|
O=C(Cc1cccs1)N[C@@H]1C(=O)N2C=C(CSC3=NCNN3)CS[C@@H]12
|
CC(=O)O[C@@H]1C=CC(C)=CC[C@H](O)C=CC(C)=C[C@@H](NC(=O)C(C)=O)[C@]2(C)C(=O)O[C@H](C1)[C@@H](C)C2=O
| 0
|
LSNBAGMWJRMBEO-KOWBQCCVSA-N
|
O=C1C[C@H]2CCC=CC=CCCC=CC=CCC1C(=O)O2
|
CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1.[Cl]
| 0
|
FLCAISSFJDLDKQ-UHFFFAOYSA-N
|
O=C(CCN1CCCCC1)c1ccccc1
|
CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1
| 0
|
BZEWSEKUUPWQDQ-UHFFFAOYSA-N
|
O=C(CCN1CCCCC1)c1ccccc1
|
Clc1ccc(CON=C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
| 0
|
QRJJEGAJXVEBNE-UHFFFAOYSA-N
|
c1ccc(CON=C(Cn2ccnc2)c2ccccc2)cc1
|
C(=N\NC1=NCCN1)\c1c2ccccc2c(/C=N\NC2=NCCN2)c2ccccc12
| 0
|
NJSMWLQOCQIOPE-JEGUCOMDSA-N
|
C(=N\NC1=NCCN1)\c1c2ccccc2c(/C=N\NC2=NCCN2)c2ccccc12
|
CC1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@@H]2S1(=O)=O
| 0
|
LPQZKKCYTLCDGQ-JIBHNJPVSA-N
|
O=C1C[C@H]2N1CC(Cn1ccnn1)S2(=O)=O
|
C[C@@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S1(=O)=O
| 0
|
LPQZKKCYTLCDGQ-QXFUBDJGSA-N
|
O=C1C[C@H]2N1CC(Cn1ccnn1)S2(=O)=O
|
CC[C@]1(c2ccccc2)OC[C@@H]([C@H]2CCCCN2)O1
| 1
|
INOYCBNLWYEPSB-PMPSAXMXSA-N
|
c1ccc(C2OC[C@@H]([C@H]3CCCCN3)O2)cc1
|
Cc1ccc2c(c1)c1c3n2CCN[C@H]3CCC1
| 1
|
IWVRVEIKCBFZNF-ZDUSSCGKSA-N
|
c1ccc2c(c1)c1c3n2CCN[C@H]3CCC1
|
CC(C)C[C@H]1C(=O)N2CCC[C@H]2C2(O)OC(NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@@H]4N(C)C3)(C(C)C)C(=O)N12
| 0
|
OZVBMTJYIDMWIL-QNSNKTJWSA-N
|
O=C(NC1OC2[C@@H]3CCCN3C(=O)CN2C1=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2NC1
|
COC12CC(COC(=O)c3cncc(Br)c3)CN(C)C1Cc1cn(C)c3cccc2c13
| 1
|
YSEXMKHXIOCEJA-UHFFFAOYSA-N
|
O=C(OCC1CNC2Cc3c[nH]c4cccc(c34)C2C1)c1cccnc1
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@]34C[C@H]5C[C@@H](C[C@](N)(C5)C3)C4)C(=O)N2[C@H]1C(=O)O
| 0
|
AZGNYRUNQKZSJQ-SBTUMGAWSA-N
|
O=C1[C@@H](NC(=O)[C@]23CC4C[C@@H](C[C@H](C4)C2)C3)[C@H]2SCCN12
|
NC(=O)N1C(=O)[C@@H](C(=O)c2cccs2)c2cc(Cl)ccc21
| 1
|
IGPDWKCUDHIIRL-LLVKDONJSA-N
|
O=C1Nc2ccccc2[C@@H]1C(=O)c1cccs1
|
CC1=CN2C(CC(=O)N(C)C)=C(c3ccc(C)cc3)N[C@@H]2C=C1
| 1
|
SMDREPBAQOJBMT-KRWDZBQOSA-N
|
C1=C[C@H]2NC(c3ccccc3)=CN2C=C1
|
COc1ccccc1OCCNCC(O)c1ccc(C)cc1S(N)(=O)=O
| 1
|
WBZDNIKGVXXXMV-UHFFFAOYSA-N
|
c1ccc(CCNCCOc2ccccc2)cc1
|
COc1ccccc1OCCNC[C@@H](O)c1ccc(C)cc1S(N)(=O)=O
| 1
|
WBZDNIKGVXXXMV-OAHLLOKOSA-N
|
c1ccc(CCNCCOc2ccccc2)cc1
|
CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
| 1
|
IXTMWRCNAAVVAI-UHFFFAOYSA-N
|
c1ccc(CCNCCOc2ccccc2)cc1
|
CCOc1ccccc1OCCN[C@@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
| 1
|
DRHKJLXJIQTDTD-HNNXBMFYSA-N
|
c1ccc(CCNCCOc2ccccc2)cc1
|
CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
| 0
|
DRHKJLXJIQTDTD-OAHLLOKOSA-N
|
c1ccc(CCNCCOc2ccccc2)cc1
|
CCOc1ccccc1OCCNC(C)Cc1ccc(OC)c(S(N)(=O)=O)c1
| 0
|
DRHKJLXJIQTDTD-UHFFFAOYSA-N
|
c1ccc(CCNCCOc2ccccc2)cc1
|
CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
| 0
|
BMUKKTUHUDJSNZ-UHFFFAOYSA-N
|
c1ccc(CCNCCOc2ccccc2)cc1
|
O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
| 0
|
UEJJHQNACJXSKW-UHFFFAOYSA-N
|
O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
|
Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
| 1
|
UVSMNLNDYGZFPF-UHFFFAOYSA-N
|
O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
|
CCC(=NNC(=O)c1ccc2c(c1)nc(C)n2CC)c1cc(F)ccc1O
| 1
|
KYSHOAZTLJNUDJ-UHFFFAOYSA-N
|
O=C(NN=Cc1ccccc1)c1ccc2[nH]cnc2c1
|
CN1C[C@H](CN2CC(=O)NC(=O)C2)C=C2c3cccc4[nH]cc(c34)C[C@@H]21
| 1
|
RJCXNCSJGRUWRW-PXAZEXFGSA-N
|
O=C1CN(C[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@@H]3NC2)CC(=O)N1
|
CCC1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3C(O)(C(=O)OC)[C@@H](OC(C)=O)C5(CC)C=CCN6CCC43[C@H]65)C2)C1
| 1
|
JXLYSJRDGCGARV-RCMODDCBSA-N
|
C1=CC2CC[C@H]3Nc4ccc(C5C[C@H]6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)[C@H]24
|
CCC1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3C(O)(C(N)=O)[C@@H](O)C5(CC)C=CCN6CCC43[C@H]65)C2)C1
| 0
|
HHJUWIANJFBDHT-FLCQBHCHSA-N
|
C1=CC2CC[C@H]3Nc4ccc(C5C[C@H]6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)[C@H]24
|
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