SMILES
string | label
int64 | InChI_Key
string | scaffold
string |
|---|---|---|---|
NC(N)=Nc1nc(-c2cccc(N)c2)cs1
| 0
|
QDNHJPYZKZDMNJ-UHFFFAOYSA-N
|
c1ccc(-c2cscn2)cc1
|
CNCNc1cccc(-c2csc(N)n2)c1.N#CN.NCN
| 0
|
WHKCFFFNCDYLNI-UHFFFAOYSA-N
|
c1ccc(-c2cscn2)cc1
|
NCN.Nc1cccc(-c2csc(N)n2)c1
| 0
|
PTUZLZQQJPSYHT-UHFFFAOYSA-N
|
c1ccc(-c2cscn2)cc1
|
NCN.Nc1nc(-c2ccccc2)cs1
| 1
|
ZSTIBZNJKFPDHI-UHFFFAOYSA-N
|
c1ccc(-c2cscn2)cc1
|
NCCc1nc(-c2ccccc2)cs1
| 0
|
PBZAFLUKYPTHFG-UHFFFAOYSA-N
|
c1ccc(-c2cscn2)cc1
|
[NH3+]CCc1nc(-c2ccccc2)cs1
| 1
|
PBZAFLUKYPTHFG-UHFFFAOYSA-O
|
c1ccc(-c2cscn2)cc1
|
CO[C@H]1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C
| 0
|
HJYYPODYNSCCOU-FMJPRXDVSA-N
|
O=C1/C=C/C=C/CCCCCCCC/C=C/OC2Oc3ccc4cc(ccc4c3C2=O)N1
|
CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
| 0
|
PURKAOJPTOLRMP-UHFFFAOYSA-N
|
O=C(Nc1ccccc1)c1c[nH]c2ccccc2c1=O
|
CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C
| 1
|
ACWBQPMHZXGDFX-QFIPXVFZSA-N
|
c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
|
NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4O[C@@H](CN)[C@@H](O)[C@@H](O)[C@@H]4N)[C@@H]3O)[C@@H](O)[C@@H](N)C[C@@H]2N)[C@@H](N)[C@H](O)[C@@H]1O
| 0
|
PGBHMTALBVVCIT-FPGJDPFLSA-N
|
C1CC[C@H](O[C@@H]2CO[C@@H](O[C@H]3CCCC[C@@H]3O[C@H]3CCCCO3)C2)OC1
|
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)C[S@@+]([O-])[C@H]12)c1csc(N)n1
| 0
|
MMQXRUYUBYWTDP-FIWUDVCVSA-N
|
N=C(C(=O)N[C@H]1C(=O)N2C=CC[SH+][C@H]12)c1cscn1
|
CCN(CC)c1ccc(NC(=O)c2ccccc2N)c(C)c1
| 1
|
MMPYYZUCLBHNSK-UHFFFAOYSA-N
|
O=C(Nc1ccccc1)c1ccccc1
|
Cc1cccc(C)c1NC(=O)c1ccc(N)cc1
| 1
|
HZIWGOAXOBPQGY-UHFFFAOYSA-N
|
O=C(Nc1ccccc1)c1ccccc1
|
CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1
| 1
|
VAZAPHZUAVEOMC-UHFFFAOYSA-N
|
O=C(Nc1ccccc1)c1ccccc1
|
CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1
| 1
|
DCCBAHNQGUQUGL-UHFFFAOYSA-N
|
O=C(Nc1ccccc1)c1ccccc1
|
CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1
| 0
|
NQHNLNLJPDMBFN-UHFFFAOYSA-O
|
O=C(Nc1ccccc1)c1ccccc1
|
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
| 0
|
RJMUSRYZPJIFPJ-UHFFFAOYSA-N
|
O=C(Nc1ccccc1)c1ccccc1
|
O=C1CC(c2cccnc2)c2c(ccc3c2OC2(CCCCC2)CC3=O)O1
| 0
|
IRBPHPWKHMUDPB-UHFFFAOYSA-N
|
O=C1CC(c2cccnc2)c2c(ccc3c2OC2(CCCCC2)CC3=O)O1
|
NS(=O)(=O)c1ccc(N2C(=O)C[C@@H](c3ccccc3)C2=O)c(Cl)c1
| 1
|
JUIHCCIFJCSFON-LBPRGKRZSA-N
|
O=C1C[C@@H](c2ccccc2)C(=O)N1c1ccccc1
|
O=S(=O)(c1ccc2cc[nH]c2c1)N1CCCC1CCN1CCC(Oc2cccc(Cl)c2)CC1
| 0
|
IYJSJBDUGFRNGT-UHFFFAOYSA-N
|
O=S(=O)(c1ccc2cc[nH]c2c1)N1CCCC1CCN1CCC(Oc2ccccc2)CC1
|
O=S(=O)(c1ccc2cc[nH]c2c1)N1CCCC1CCN1CCC(Oc2ccc(Cl)cc2)CC1
| 0
|
QEGMGDYIJDZJCI-UHFFFAOYSA-N
|
O=S(=O)(c1ccc2cc[nH]c2c1)N1CCCC1CCN1CCC(Oc2ccccc2)CC1
|
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
| 0
|
YJQPYGGHQPGBLI-KGSXXDOSSA-N
|
O=C(Nc1cc2ccc(O[C@H]3CCCCO3)cc2oc1=O)c1ccccc1
|
Cc1cccc(O[C@H]2CCNC[C@@H]2O)c1C
| 1
|
ZHFIAFNZGWCLHU-AAEUAGOBSA-N
|
c1ccc(OC2CCNCC2)cc1
|
Cc1cccc(OC2CCNCC2O)c1C
| 1
|
ZHFIAFNZGWCLHU-UHFFFAOYSA-N
|
c1ccc(OC2CCNCC2)cc1
|
Cc1cccc(O[C@H]2CCNC[C@H]2O)c1C
| 1
|
ZHFIAFNZGWCLHU-YPMHNXCESA-N
|
c1ccc(OC2CCNCC2)cc1
|
CN1CCC(Oc2ccc(N=[N+]=[N-])c(F)c2)CC1
| 0
|
QKNKRNYUBRIHCK-UHFFFAOYSA-N
|
c1ccc(OC2CCNCC2)cc1
|
CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21
| 1
|
WZOZEZRFJCJXNZ-ZBFHGGJFSA-N
|
O=C(Cc1cccs1)NC1C(=O)N2C=CCS[C@H]12
|
CO[C@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21
| 0
|
WZOZEZRFJCJXNZ-GDBMZVCRSA-N
|
O=C(Cc1cccs1)NC1C(=O)N2C=CCS[C@H]12
|
CC[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](N(C)C)[C@@H](O[C@H]3C[C@H](O)[C@@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
| 0
|
USZYSDMBJDPRIF-GLEAECHNSA-N
|
O=C1CC[C@H](O[C@@H]2CC[C@H](O[C@@H]3CC[C@H](O[C@@H]4CCCc5cc6c(cc54)C(=O)c4ccccc4C6=O)OC3)OC2)OC1
|
C=CCc1cccc(/C=N\NC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O
| 0
|
YVADNIWEULZYRQ-MYYYXRDXSA-N
|
O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C\c1ccccc1
|
C=CCc1cccc(/C=N\NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
| 1
|
YQNRVGJCPCNMKT-JLPGSUDCSA-N
|
O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C\c1ccccc1
|
CC=CC=CC1OC(O)(C(CC)C(=O)NCC=CC=C(C)C(OC)C(C)C2OC(C=CC=CC=C(C)C(=O)c3c(O)ccn(C)c3=O)C(O)C2O)C(O)C(OC2OC(C)C(OC3OC(C)C(OC)C(O)C3OC)C(OC)C2O)C1(C)C
| 0
|
ASOJLQIBBYOFDE-UHFFFAOYSA-N
|
O=C(CC1CC(OC2CCC(OC3CCCCO3)CO2)CCO1)NCC=CC=CCCC1CCC(C=CC=CC=CC(=O)c2ccc[nH]c2=O)O1
|
O=C1NCCCC1N1C(=O)c2ccccc2S1(=O)=O
| 1
|
QQWLXNMPPFCVCD-UHFFFAOYSA-N
|
O=C1NCCCC1N1C(=O)c2ccccc2S1(=O)=O
|
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](C)Cl)N(C)C1
| 1
|
KDLRVYVGXIQJDK-QUUJXJQUSA-N
|
O=C(NC[C@H]1CCCCO1)[C@H]1CCCN1
|
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](C)O)N(C)C1
| 0
|
OJMMVQQUTAEWLP-QUUJXJQUSA-N
|
O=C(NC[C@H]1CCCCO1)[C@H]1CCCN1
|
CCCCC[C@@H]1CN[C@@H](C(=O)N[C@@H]([C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)Cl)C1
| 0
|
UFFIWDQGZCWMIU-SOFPIQDHSA-N
|
O=C(NC[C@H]1CCCCO1)[C@H]1CCCN1
|
CCC[C@H]1C[C@H](C(=O)N[C@@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)O)N(C)C1
| 0
|
OJMMVQQUTAEWLP-CBEUTUTNSA-N
|
O=C(NC[C@H]1CCCCO1)[C@H]1CCCN1
|
Cc1ccc2c(c1)c1c3n2CCNC3CCC1
| 1
|
IWVRVEIKCBFZNF-UHFFFAOYSA-N
|
c1ccc2c(c1)c1c3n2CCNC3CCC1
|
CN1CCC2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)C12
| 1
|
PBHFNBQPZCRWQP-UHFFFAOYSA-N
|
O=C(Nc1ccccc1)Oc1ccc2c(c1)C1CCNC1N2
|
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1
| 0
|
BGSZAXLLHYERSY-XQIGCQGXSA-N
|
C1CCN([C@@H]2CC[C@@H]3CC[C@H]4[C@@H]5C[C@H]([NH+]6CCCCC6)CC5CC[C@@H]4C3C2)CC1
|
C[C@H]1O[C@H](C)O[C@@H](C)O1
| 1
|
SQYNKIJPMDEDEG-KXGDERBTSA-N
|
C1OCOCO1
|
CC1OC(C)OC(C)O1
| 1
|
SQYNKIJPMDEDEG-UHFFFAOYSA-N
|
C1OCOCO1
|
CN(C)Cc1ccc(SCCNc2[nH]cc(Cc3ccccc3)c2[N+](=O)[O-])o1
| 1
|
NQUFRGRVXSKOFA-UHFFFAOYSA-N
|
c1ccc(Cc2c[nH]c(NCCSc3ccco3)c2)cc1
|
CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C
| 0
|
OPYGFNJSCUDTBT-UHFFFAOYSA-N
|
O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OCOC(=O)C3CS(=O)(=O)C4CC(=O)N34)CSC12
|
COC1(NC(=O)[C@@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@H]21
| 0
|
JWCSIUVGFCSJCK-NDDONZJZSA-N
|
O=C(Cc1ccccc1)NC1C(=O)N2C=C(CSc3nnn[nH]3)CO[C@@H]12
|
CO[C@@]1(NC(=O)[C@@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@H]21
| 0
|
JWCSIUVGFCSJCK-OPURJYLOSA-N
|
O=C(Cc1ccccc1)NC1C(=O)N2C=C(CSc3nnn[nH]3)CO[C@@H]12
|
CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2
| 1
|
FUBVWMNBEHXPSU-UHFFFAOYSA-N
|
O=C(CCN1CCOCC1)N1c2ccccc2Sc2ccccc21
|
CN1[C@@H]2CC[C@@H]1CC(OC(=O)c1cn(C)c3ccccc13)C2
| 1
|
WFBCHDSKCGDTQX-CHWSQXEVSA-N
|
O=C(OC1C[C@H]2CC[C@H](C1)N2)c1c[nH]c2ccccc12
|
COC(=O)C=C(c1c(O)c(O)c(C(CC(=O)OC)c2cc3cccc4c3n(c2=O)CCC4)c(O)c1O)c1cc2cccc3c2n(c1=O)CCC3
| 0
|
ODGMZSZUHWCSFT-UHFFFAOYSA-N
|
C=C(c1ccc(Cc2cc3cccc4c3n(c2=O)CCC4)cc1)c1cc2cccc3c2n(c1=O)CCC3
|
CC[C@H]1CC(=O)[C@@H]2Oc3c(OC)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@H]13
| 1
|
JMPUQJQXECRLKY-IKADHJCRSA-N
|
O=C1CC[C@H]2[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
|
COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C
| 0
|
QFJCIRLUMZQUOT-UHFFFAOYSA-N
|
O=C1CCC=CCC(=O)CC(CCC2CCCCC2)OC(=O)C2CCCCN2C(=O)C(=O)C2CCCC(CCC=CC=CC=CCCC1)O2
|
CC1(C)S[C@@H]2[C@@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O
| 0
|
BWWVAEOLVKTZFQ-GMXVVIOVSA-N
|
O=C1[C@H](N=CN2CCCCCC2)[C@H]2SCCN12
|
C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)[C+]1CCCCC1)C2
| 0
|
QWLXOYPJRDOJFF-UHFFFAOYSA-N
|
O=C(OC1C[NH+]2CCC1CC2)C(c1ccccc1)[C+]1CCCCC1
|
CNCCCC1(C)C(=O)N(c2ccccc2)c2ccccc21
| 1
|
HBGWAZBZXJBYQD-UHFFFAOYSA-N
|
O=C1Cc2ccccc2N1c1ccccc1
|
CNCCC[C@@]1(C)C(=O)N(c2ccccc2)c2ccccc21
| 1
|
HBGWAZBZXJBYQD-LJQANCHMSA-N
|
O=C1Cc2ccccc2N1c1ccccc1
|
O=C(NCCCOc1cccc(CN2CCCCC2)c1)c1ccccc1
| 1
|
IKQPZPCUEJJIRL-UHFFFAOYSA-N
|
O=C(NCCCOc1cccc(CN2CCCCC2)c1)c1ccccc1
|
CC12Cc3c[nH]nc3C[C@@H]1CC[C@H]1[C@@H]2CCC2(C)[C@H]1CCC2(C)O
| 0
|
LKAJKIOFIWVMDJ-CZZVWFNDSA-N
|
c1[nH]nc2c1CC1[C@@H](CC[C@@H]3[C@@H]4CCCC4CC[C@H]13)C2
|
C[C@H]1C[C@H](OC(=O)[C@H]2CCC(=O)N2)CC(C)(C)C1
| 1
|
FXAAOALUHHXBSO-GARJFASQSA-N
|
O=C1CC[C@H](C(=O)OC2CCCCC2)N1
|
CCCCC(F)(F)C1(O)CCC2C(CC(=O)C2CCCCCCC(=O)O)O1
| 0
|
WGFOBBZOWHGYQH-UHFFFAOYSA-N
|
O=C1CC2CCCOC2C1
|
COC(=O)[C@@H]1C(O)=CC(Nc2cccc(OC(F)(F)F)c2)=C[C@@H]1C
| 1
|
KGJBJZQTTMYGDI-XPTSAGLGSA-N
|
C1=CC(Nc2ccccc2)=CCC1
|
COC(=O)[C@@H]1C(O)=CC(Nc2ccc(Cl)cc2)=C[C@@H]1C
| 1
|
KJBLFKYZSHTFKA-XPTSAGLGSA-N
|
C1=CC(Nc2ccccc2)=CCC1
|
COC(=O)[C@@H]1C(O)=CC(Nc2cccc([N+](=O)[O-])c2)=C[C@@H]1C
| 1
|
WJQSATVBLPLODD-XPTSAGLGSA-N
|
C1=CC(Nc2ccccc2)=CCC1
|
CC(C)Oc1cccc(CC(=O)N2CCCC(CC[N+]34CCC(c5ccccc5)(CC3)CC4)(c3ccc(Cl)c(Cl)c3)C2)c1
| 1
|
RPDFDSQFBCJTDY-UHFFFAOYSA-N
|
O=C(Cc1ccccc1)N1CCCC(CC[N+]23CCC(c4ccccc4)(CC2)CC3)(c2ccccc2)C1
|
O=C1C=CCC2C3CCCN4CCCC(CN12)C34
| 1
|
AAGFPTSOPGCENQ-UHFFFAOYSA-N
|
O=C1C=CCC2C3CCCN4CCCC(CN12)C34
|
Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
| 0
|
LQOLIRLGBULYKD-UHFFFAOYSA-N
|
O=C(NC1C(=O)N2CCSC12)c1conc1-c1ccccc1
|
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
| 0
|
YFAGHNZHGGCZAX-UHFFFAOYSA-N
|
O=C(NC1C(=O)N2CCSC12)c1conc1-c1ccccc1
|
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
| 0
|
UIOFUWFRIANQPC-UHFFFAOYSA-N
|
O=C(NC1C(=O)N2CCSC12)c1conc1-c1ccccc1
|
Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
| 0
|
UWYHMGVUTGAWSP-UHFFFAOYSA-N
|
O=C(NC1C(=O)N2CCSC12)c1conc1-c1ccccc1
|
CCN(C(C)=O)c1cccc(C2=CC=NC3=C(C#N)CNN23)c1
| 1
|
IKODAEZXBWQVQP-UHFFFAOYSA-N
|
C1=NC2=CCNN2C(c2ccccc2)=C1
|
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@@]3(O)[C@H]1C5
| 1
|
AABLHGPVOULICI-BRJGLHKUSA-N
|
c1cc2c3c(c1)O[C@H]1CCCC4[C@@H](C2)NCC[C@@]341
|
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)CC[C@]3(O)[C@H]1C5
| 1
|
AABLHGPVOULICI-XYFLEOOXSA-N
|
c1cc2c3c(c1)O[C@H]1CCCC4[C@@H](C2)NCC[C@@]341
|
C[N+]1(C)CCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1
| 0
|
CQRKVVAGMJJJSR-UHFFFAOYSA-N
|
O=C(OCC1CCC[NH2+]1)C(c1ccccc1)c1ccccc1
|
CCC1(O)CC(OC2CC(N3CCOCC3)C(O)C(C)O2)C2=C(C(=O)c3c(c(O)c4c(O)cccc4c3O)C2=O)C1O
| 1
|
YRQATIURYJBZTB-UHFFFAOYSA-N
|
O=C1C2=C(C(=O)c3cc4ccccc4cc31)C(OC1CC(N3CCOCC3)CCO1)CCC2
|
O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CN3C=CCC=C3)CS[C@@H]12
| 0
|
SWSBSZFDWDHCTG-QAPCUYQASA-N
|
O=C(Cc1cccs1)N[C@@H]1C(=O)N2C=C(CN3C=CCC=C3)CS[C@@H]12
|
O=C(NCCSCc1ccccc1)C(=Cc1ccco1)c1ccccc1
| 1
|
JKNGZFVHPUWKPM-UHFFFAOYSA-N
|
O=C(NCCSCc1ccccc1)C(=Cc1ccco1)c1ccccc1
|
Cc1cccc(CSCCNC(=O)C(=Cc2ccco2)c2ccccc2)c1
| 0
|
JETLHGVIDGMTBE-UHFFFAOYSA-N
|
O=C(NCCSCc1ccccc1)C(=Cc1ccco1)c1ccccc1
|
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1
| 0
|
JAPHQRWPEGVNBT-UTUOFQBUSA-N
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C=CCC[C@H]12
|
CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12
| 1
|
PBHFNBQPZCRWQP-QUCCMNQESA-N
|
O=C(Nc1ccccc1)Oc1ccc2c(c1)C1CCN[C@@H]1N2
|
CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O
| 1
|
WOXKDUGGOYFFRN-UHFFFAOYSA-N
|
O=C1NCC(=O)N2C1Cc1c([nH]c3ccccc13)C2c1ccc2c(c1)OCO2
|
O=C1NC(=O)C2(CCOc3ccc(F)cc32)N1
| 0
|
LXANPKRCLVQAOG-UHFFFAOYSA-N
|
O=C1NC(=O)C2(CCOc3ccccc32)N1
|
COc1ccc2c(c1)[C@@H](CC(=O)O)[C@H](C)N2C(=O)c1ccc(Cl)cc1
| 0
|
LCUUTQDVRHCQTB-NHYWBVRUSA-N
|
O=C(c1ccccc1)N1CCc2ccccc21
|
COc1ccc2c(c1)C(CC(=O)O)C(C)N2C(=O)c1ccc(Cl)cc1
| 0
|
LCUUTQDVRHCQTB-UHFFFAOYSA-N
|
O=C(c1ccccc1)N1CCc2ccccc21
|
COc1ccc2c(c1)[C@H](CC(=O)O)[C@H](C)N2C(=O)c1ccc(Cl)cc1
| 0
|
LCUUTQDVRHCQTB-XHDPSFHLSA-N
|
O=C(c1ccccc1)N1CCc2ccccc21
|
COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2
| 1
|
AEQDJSLRWYMAQI-UHFFFAOYSA-N
|
c1ccc2c(c1)CC1c3ccccc3CCN1C2
|
CCC(C)(O)C1C2C3CC34C3Cc5ccc(OC)c6c5C4(CCN3CC3CC3)C(O6)C21OC
| 1
|
REYBWUVOJGOMII-UHFFFAOYSA-N
|
c1cc2c3c(c1)OC1C4CC4C4CC45C(C2)N(CC2CC2)CCC315
|
Nc1nc2nc[nH]c2c(=S)[nH]1
| 0
|
WYWHKKSPHMUBEB-UHFFFAOYSA-N
|
S=c1[nH]cnc2nc[nH]c12
|
O=[N+]([O-])c1[nH]ccc1NCCSCc1ncccc1Br
| 0
|
ZQZZGJSMTGGRPZ-UHFFFAOYSA-N
|
c1ccc(CSCCNc2cc[nH]c2)nc1
|
CN=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1
| 1
|
BUCORZSTKDOEKQ-UHFFFAOYSA-N
|
N=C1CNC(c2ccccc2)=c2ccccc2=N1
|
FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccccc4c3)CC2)c1
| 1
|
WJJYZXPHLSLMGE-UHFFFAOYSA-N
|
C1=C(c2ccccc2)CCN(CCc2ccc3ccccc3c2)C1
|
c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1
| 1
|
KUBONGDXTUOOLM-UHFFFAOYSA-N
|
c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1
|
O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1
| 1
|
IECBEVAUEBZJCF-SPIKMXEPSA-N
|
c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3ccc(-c4ccc(S(=O)(=O)N(CCO)CCO)cc4)[nH]c3=O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
| 0
|
CHEUORCVUSORLI-BQZVOSRDSA-M
|
O=C(N[C@@H](C(=O)N[C@@H]1C(=O)N2CCS[C@H]12)c1ccccc1)c1ccc(-c2ccccc2)[nH]c1=O
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3ccc(-c4ccc(S(=O)(=O)N(CCO)CCO)cc4)[nH]c3=O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
| 0
|
NAALWFYYHHJEFQ-ZASNTINBSA-N
|
O=C(N[C@@H](C(=O)N[C@@H]1C(=O)N2CCS[C@H]12)c1ccccc1)c1ccc(-c2ccccc2)[nH]c1=O
|
C[C@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl
| 1
|
XXIFVOHLGBURIG-QRZWTBRISA-N
|
O=C1C=CC2C(=C1)CCC1C2C(=O)CC2CCC[C@H]21
|
OC(CN1CN=CN1)(CN1CN=CN1)c1ccc(F)cc1F
| 1
|
HWBVRGHEVVWTKN-UHFFFAOYSA-N
|
C1=NCN(CC(CN2CN=CN2)c2ccccc2)N1
|
OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O
| 0
|
JCQLYHFGKNRPGE-UHFFFAOYSA-N
|
C1CCC(OC2CCOC2)OC1
|
COc1ccc(-n2nc(C)cc2C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
| 1
|
WDJYRYLRDONKNL-UPVQGACJSA-N
|
c1ccc([C@@H]2NCCC[C@@H]2NCc2cccc(-n3cccn3)c2)cc1
|
O=C(c1ccccn1)N1CCN(Cc2ccccc2)CC1
| 1
|
TZFUBYYADABEAV-UHFFFAOYSA-N
|
O=C(c1ccccn1)N1CCN(Cc2ccccc2)CC1
|
O=c1[nH]c2ccccc2n1CCCN1CCC(Nn2c(=O)[nH]c3cc(Cl)ccc32)CC1
| 1
|
LUYXTXVIICYACT-UHFFFAOYSA-N
|
O=c1[nH]c2ccccc2n1CCCN1CCC(Nn2c(=O)[nH]c3ccccc32)CC1
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
| 0
|
XMQVYNAURODYCQ-SLFBBCNNSA-N
|
O=C(N[C@@H](C(=O)N[C@@H]1C(=O)N2CCS[C@H]12)c1ccccc1)c1cnc2cccnc2c1
|
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