SMILES
string | label
int64 | InChI_Key
string | scaffold
string |
|---|---|---|---|
CCCCOC[C@H](CN1C(=O)N(C[C@H](COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O
| 1
|
GJJRIOLBUILIGK-UXCHGGSFSA-N
|
O=C1NC(=O)C(c2ccccc2)C(=O)N1
|
CCCCOC[C@H](CN1C(=O)N(C[C@@H](COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O
| 1
|
GJJRIOLBUILIGK-VXKWHMMOSA-N
|
O=C1NC(=O)C(c2ccccc2)C(=O)N1
|
CCCCOC[C@H](CN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O
| 1
|
QHZQILHUJDRDAI-OOJLDXBWSA-N
|
O=C1NC(=O)C(c2ccccc2)C(=O)N1
|
CCC1(c2ccccc2)C(=O)N(COC)C(=O)N(COC)C1=O
| 1
|
DACOQFZGGLCXMA-UHFFFAOYSA-N
|
O=C1NC(=O)C(c2ccccc2)C(=O)N1
|
CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
| 1
|
ALARQZQTBTVLJV-UHFFFAOYSA-N
|
O=C1NC(=O)C(c2ccccc2)C(=O)N1
|
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
| 1
|
DDBREPKUVSBGFI-UHFFFAOYSA-N
|
O=C1NC(=O)C(c2ccccc2)C(=O)N1
|
CCCCOC[C@H](CN1C(=O)N(C[C@H](COCCCC)OC(N)=O)C(=O)[C@@](CC)(c2ccccc2)C1=O)OC(N)=O
| 1
|
GJJRIOLBUILIGK-PFLFQYNRSA-N
|
O=C1NC(=O)C(c2ccccc2)C(=O)N1
|
CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O
| 1
|
GJJRIOLBUILIGK-UHFFFAOYSA-N
|
O=C1NC(=O)C(c2ccccc2)C(=O)N1
|
CCCCOCC(CN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O
| 1
|
QHZQILHUJDRDAI-UHFFFAOYSA-N
|
O=C1NC(=O)C(c2ccccc2)C(=O)N1
|
CCCCOC[C@@H](CN1C(=O)NC(=O)[C@](CC)(c2ccccc2)C1=O)OC(N)=O
| 1
|
QHZQILHUJDRDAI-QRWLVFNGSA-N
|
O=C1NC(=O)C(c2ccccc2)C(=O)N1
|
CC[C@]1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
| 1
|
ALARQZQTBTVLJV-ZDUSSCGKSA-N
|
O=C1NC(=O)C(c2ccccc2)C(=O)N1
|
CCCCOC[C@@H](CN1C(=O)N(C[C@H](COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O
| 1
|
GJJRIOLBUILIGK-FGZHOGPDSA-N
|
O=C1NC(=O)C(c2ccccc2)C(=O)N1
|
CCCCOC[C@H](CN1C(=O)NC(=O)[C@](CC)(c2ccccc2)C1=O)OC(N)=O
| 1
|
QHZQILHUJDRDAI-YWZLYKJASA-N
|
O=C1NC(=O)C(c2ccccc2)C(=O)N1
|
CC[C@@]1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
| 1
|
ALARQZQTBTVLJV-CYBMUJFWSA-N
|
O=C1NC(=O)C(c2ccccc2)C(=O)N1
|
CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](O)CC[C@@]3(O)[C@H]1C5
| 1
|
AABLHGPVOULICI-GYRMQKGHSA-N
|
c1cc2c3c(c1)O[C@H]1CCCC4[C@@H](C2)NCC[C@]341
|
COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C
| 0
|
JFJZZMVDLULRGK-UHFFFAOYSA-O
|
c1cc2cc(c1)Oc1ccc3c(c1)C(Cc1ccc(cc1)Oc1cccc4c1C(C2)[NH2+]CC4)NCC3
|
Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
| 0
|
ZCJYUTQZBAIHBS-UHFFFAOYSA-N
|
c1ccc(Sc2ccc(COC(Cn3ccnc3)c3ccccc3)cc2)cc1
|
CCN(CC)C(=O)C1C2C=CC(C2)C1C(=O)N(CC)CC
| 1
|
BXAMVNHBXFXFSK-UHFFFAOYSA-N
|
C1=CC2CCC1C2
|
CCN(CC)C(=O)[C@@H]1C2C=CC(C2)[C@H]1C(=O)N(CC)CC
| 1
|
BXAMVNHBXFXFSK-NEXFUWMNSA-N
|
C1=CC2CCC1C2
|
CC(C)OC(=O)CCC/C=C/CC1C(O)CC(O)C1/C=C/C(F)(F)COc1ccccc1
| 0
|
WSNODXPBBALQOF-ZHDUIJGQSA-N
|
C(=C/C1CCCC1)\CCOc1ccccc1
|
CC(C)OC(=O)CCC/C=C/CC1C(O)CC(O)C1/C=C/C(O)COc1cccc(C(F)(F)F)c1
| 0
|
MKPLKVHSHYCHOC-RMMJCHCQSA-N
|
C(=C/C1CCCC1)\CCOc1ccccc1
|
C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@@H]12
| 0
|
HGGAKXAHAYOLDJ-UWVKOVSDSA-N
|
O=C1C[C@@H]2SC([C@H]3CCCO3)=CN12
|
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C
| 1
|
AKNNEGZIBPJZJG-ROUUACIJSA-N
|
O=C1O[C@H]([C@H]2NCCc3cc4c(cc32)OCO4)c2ccccc21
|
CC(C(=O)O)c1ccc(-c2cccc(F)c2)cc1
| 1
|
TYCOFFBAZNSQOJ-UHFFFAOYSA-N
|
c1ccc(-c2ccccc2)cc1
|
O=C(O)c1ccc(-c2ccccc2)cc1
| 0
|
NNJMFJSKMRYHSR-UHFFFAOYSA-N
|
c1ccc(-c2ccccc2)cc1
|
O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
| 1
|
HUPFGZXOMWLGNK-UHFFFAOYSA-N
|
c1ccc(-c2ccccc2)cc1
|
CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
| 0
|
SYTBZMRGLBWNTM-UHFFFAOYSA-N
|
c1ccc(-c2ccccc2)cc1
|
C[C@H](C(=O)O)c1ccc(-c2cccc(F)c2)cc1
| 1
|
TYCOFFBAZNSQOJ-JTQLQIEISA-N
|
c1ccc(-c2ccccc2)cc1
|
O=C(O)Cc1ccc(-c2ccccc2)cc1
| 0
|
QRZAKQDHEVVFRX-UHFFFAOYSA-N
|
c1ccc(-c2ccccc2)cc1
|
O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1
| 0
|
ZPAKPRAICRBAOD-UHFFFAOYSA-N
|
c1ccc(-c2ccccc2)cc1
|
C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
| 1
|
SYTBZMRGLBWNTM-SNVBAGLBSA-N
|
c1ccc(-c2ccccc2)cc1
|
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO
| 1
|
WHBHBVVOGNECLV-DADBAOPHSA-N
|
O=C1C=C2CC[C@@H]3[C@@H]4CCCC4CC[C@H]3C2CC1
|
CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
| 1
|
VOVIALXJUBGFJZ-CDFIGLQGSA-N
|
O=C1C=CC2C(=C1)CC[C@@H]1[C@H]2CCC2C3OCO[C@@H]3C[C@@H]21
|
CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12
| 0
|
LXMSZDCAJNLERA-UHFFFAOYSA-N
|
O=C1C=C2CCC3C(CCC4C3CCC43CCC(=O)O3)C2CC1
|
O=C(C=Cc1ccc(O)c2c1C(C(=O)OC(Cc1ccc(O)c(O)c1)C(=O)O)C(c1ccc(O)c(O)c1)O2)OC(Cc1ccc(O)c(O)c1)C(=O)O
| 0
|
SNKFFCBZYFGCQN-UHFFFAOYSA-N
|
O=C(C=Cc1cccc2c1C(C(=O)OCCc1ccccc1)C(c1ccccc1)O2)OCCc1ccccc1
|
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3nnc(C)n3)CS[C@H]12)c1csc(N)n1
| 0
|
XSPUSVIQHBDITA-RKYNPMAHSA-N
|
N=C(C(=O)N[C@@H]1C(=O)N2C=C(Cn3ncnn3)CS[C@H]12)c1cscn1
|
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3nnc(C)n3)CS[C@H]12)c1csc(N)n1
| 0
|
XSPUSVIQHBDITA-KXDGEKGBSA-N
|
N=C(C(=O)N[C@@H]1C(=O)N2C=C(Cn3ncnn3)CS[C@H]12)c1cscn1
|
O=C(c1ccc(F)cc1)C1CCN(CCCn2c(=O)[nH]c3ccccc32)CC1
| 1
|
VNLMLHDKNUIWNM-UHFFFAOYSA-N
|
O=C(c1ccccc1)C1CCN(CCCn2c(=O)[nH]c3ccccc32)CC1
|
O=C(c1ccc(F)cc1)C1CCN(CCCn2c(=O)[nH]c3cc(Cl)ccc32)CC1
| 1
|
DBESQBZOXMCXPV-UHFFFAOYSA-N
|
O=C(c1ccccc1)C1CCN(CCCn2c(=O)[nH]c3ccccc32)CC1
|
CC(=O)OCC(=O)C12OC3(CCCC3)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC12C
| 1
|
ILKJAFIWWBXGDU-GZKOKUSZSA-N
|
O=C1C=CC2C(=C1)CC[C@@H]1C2CCC2C3OC4(CCCC4)O[C@H]3C[C@H]21
|
CC(=O)OCC(=O)C12OC3(CCCC3)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
| 1
|
ILKJAFIWWBXGDU-DGQLGUQDSA-N
|
O=C1C=CC2C(=C1)CC[C@@H]1C2CCC2C3OC4(CCCC4)O[C@H]3C[C@H]21
|
Cc1nnc(SCC2=C(C(=O)OCc3oc(=O)oc3C)N3C(=O)[C@@H](NC(=O)[C@H](OC(=O)[C@H](C)N)c4ccccc4)[C@H]3SC2)s1
| 0
|
AMMYEZPDRKXESR-XHSUIHOPSA-N
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)OCc3coc(=O)o3)=C(CSc3nncs3)CS[C@H]12
|
CCN(CC)CCS(=O)(=O)C1CCN2C(=O)c3coc(n3)CC(=O)CC(O)/C=C(C)\C=C/CNC(=O)/C=C\C(C)C(C(C)C)OC(=O)C12
| 0
|
SUYRLXYYZQTJHF-RGLHSHDHSA-N
|
O=C1CC/C=C\C=C/CNC(=O)/C=C\CCOC(=O)C2CCCN2C(=O)c2coc(n2)C1
|
CC1=CCC2C3Cc4ccc(O)c5c4C2(CN3C)C1O5
| 1
|
YAENVEMKHWQLSP-UHFFFAOYSA-N
|
C1=CC2Oc3cccc4c3C23CNC(C4)C3C1
|
CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
| 1
|
ZCVMWBYGMWKGHF-UHFFFAOYSA-N
|
O=C1Cc2ccccc2C(=C2CCNCC2)c2ccsc21
|
COc1ccc2c(c1)c1c3n2CCN(C)C3=NCC1
| 1
|
GVXBHSBKKJRBMS-UHFFFAOYSA-N
|
c1ccc2c(c1)c1c3n2CCNC3=NCC1
|
CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2
| 1
|
RKUNBYITZUJHSG-PJPHBNEVSA-N
|
O=C(Cc1ccccc1)OC1C[C@H]2CC[C@@H](C1)N2
|
CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2
| 1
|
RKUNBYITZUJHSG-VFSICIBPSA-N
|
O=C(Cc1ccccc1)OC1C[C@H]2CC[C@@H](C1)N2
|
CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2
| 1
|
RKUNBYITZUJHSG-QXULXFAOSA-N
|
O=C(Cc1ccccc1)OC1C[C@H]2CC[C@@H](C1)N2
|
CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](O)c1ccccc1)C2
| 1
|
ZTVIKZXZYLEVOL-IXXDHKBRSA-N
|
O=C(Cc1ccccc1)OC1C[C@H]2CC[C@@H](C1)N2
|
CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@](C)(CO)c1ccccc1)C2
| 1
|
XZPAMMPYTOAFOU-IXEWLPCDSA-N
|
O=C(Cc1ccccc1)OC1C[C@H]2CC[C@@H](C1)N2
|
CN(C)C1C(=O)C(C(=O)NCNCCCCC(N)C(=O)O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12
| 0
|
PZTCVADFMACKLU-UHFFFAOYSA-N
|
O=C1C=CC2C(=O)C3=Cc4ccccc4CC3CC2C1
|
CN(C)C1C(=O)C(C(=O)NCO)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12
| 0
|
BXTHDFJCJQJHKD-UHFFFAOYSA-N
|
O=C1C=CC2C(=O)C3=Cc4ccccc4CC3CC2C1
|
CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12
| 0
|
DHPRQBPJLMKORJ-UHFFFAOYSA-N
|
O=C1C=CC2C(=O)C3=Cc4ccccc4CC3CC2C1
|
CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(O)C3CC12
| 0
|
GUXHBMASAHGULD-UHFFFAOYSA-N
|
O=C1C=CC2C(=O)C3=Cc4ccccc4CC3CC2C1
|
CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc([N+](=O)[O-])c4CC3CC12
| 0
|
ICIDIYCNVITODC-UHFFFAOYSA-N
|
O=C1C=CC2C(=O)C3=Cc4ccccc4CC3CC2C1
|
CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3C(O)C12
| 0
|
OWFJMIVZYSDULZ-UHFFFAOYSA-N
|
O=C1C=CC2C(=O)C3=Cc4ccccc4CC3CC2C1
|
CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12
| 0
|
NWXMGUDVXFXRIG-UHFFFAOYSA-N
|
O=C1C=CC2C(=O)C3=Cc4ccccc4CC3CC2C1
|
CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(O)C3CC12
| 0
|
RMVMLZHPWMTQGK-UHFFFAOYSA-N
|
O=C1C=CC2C(=O)C3=Cc4ccccc4CC3CC2C1
|
CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(ccc(N)c4O)CC3CC12
| 0
|
ZZLPMVKBERHMQN-UHFFFAOYSA-N
|
O=C1C=CC2C(=O)C3=Cc4ccccc4CC3CC2C1
|
CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
| 0
|
SOVUOXKZCCAWOJ-UHFFFAOYSA-N
|
O=C1C=CC2C(=O)C3=Cc4ccccc4CC3CC2C1
|
CC(=O)C12OC(C)(C)O[C@H]1C[C@H]1[C@H]3CCC4=CC(=O)CCC4(C)[C@H]3CCC12C
| 1
|
LSWBQIAZNGURQV-ONUWEIFJSA-N
|
O=C1C=C2CC[C@H]3[C@H](CCC4C5OCO[C@H]5C[C@H]43)C2CC1
|
CC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C
| 1
|
LSWBQIAZNGURQV-AOFWLFRDSA-N
|
O=C1C=C2CC[C@H]3[C@H](CCC4C5OCO[C@H]5C[C@H]43)C2CC1
|
CC1(C)O[C@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)CC[C@@]5(C)[C@H]4[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1
| 1
|
POPFMWWJOGLOIF-ZDDQLPHWSA-N
|
O=C1C=C2CC[C@H]3[C@H](CCC4C5OCO[C@H]5C[C@H]43)C2CC1
|
CNCCON=c1c2ccccc2ccc2ccccc12
| 1
|
SEDQWOMFMIJKCU-UHFFFAOYSA-N
|
N=c1c2ccccc2ccc2ccccc12
|
CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC)ccc5n5c4c1n2C1CC(O)(C(=O)OC)C5(C)O1)CNC3=O
| 1
|
SCMLRESZJCKCTC-UHFFFAOYSA-N
|
O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C1CCC3O1
|
CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC)ccc5n5c4c1n2C1C[C@](O)(C(=O)OC)C5(C)O1)CNC3=O
| 1
|
SCMLRESZJCKCTC-NEZYXRTJSA-N
|
O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C1CCC3O1
|
COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC
| 1
|
DCSUBABJRXZOMT-UNMCSNQZSA-N
|
O=C(NC1CCN(CCCOc2ccccc2)CC1)c1ccccc1
|
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC.O
| 1
|
QBYYXIDJOFZORM-UHFFFAOYSA-N
|
O=C(NC1CCN(CCCOc2ccccc2)CC1)c1ccccc1
|
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
| 1
|
DCSUBABJRXZOMT-UHFFFAOYSA-N
|
O=C(NC1CCN(CCCOc2ccccc2)CC1)c1ccccc1
|
COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC
| 1
|
DCSUBABJRXZOMT-IRLDBZIGSA-N
|
O=C(NC1CCN(CCCOc2ccccc2)CC1)c1ccccc1
|
OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCCN1
| 1
|
XSWHNYGMWWVAIE-KRWDZBQOSA-N
|
c1ccc(C(c2ccccc2)[C@@H]2CCCCN2)cc1
|
O=C1CC[C@@](c2ccccc2)(C2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1
| 1
|
VCMZUKHJKLNFPH-CZNRWDAFSA-N
|
O=C1CC[C@@](c2ccccc2)(C2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1
|
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
| 0
|
XPCFTKFZXHTYIP-PMACEKPBSA-N
|
O=C1Nc2ccccc2CC[C@@H]1NCCCc1ccccc1
|
CC(=O)NCCn1c(C)cc(C=O)c1C
| 1
|
ZUQSGZULKDDMEW-UHFFFAOYSA-N
|
c1cc[nH]c1
|
Cn1c(=O)c2c(ncn2CCN2CCC(c3c[nH]c4ccccc34)CC2)n(C)c1=O
| 1
|
OJOSYHJYEWUYGU-UHFFFAOYSA-N
|
O=c1[nH]c(=O)c2c(ncn2CCN2CCC(c3c[nH]c4ccccc34)CC2)[nH]1
|
NC(=O)C[C@@H](c1ccc(O)cc1)c1oc(CN2CCOCC2)cc(=O)c1O
| 1
|
FMXVQVPAUFECCC-HNNXBMFYSA-N
|
O=c1cc(Cc2ccccc2)oc(CN2CCOCC2)c1
|
NC(=O)C[C@H](c1ccc(O)cc1)c1oc(CN2CCOCC2)cc(=O)c1O
| 0
|
FMXVQVPAUFECCC-OAHLLOKOSA-N
|
O=c1cc(Cc2ccccc2)oc(CN2CCOCC2)c1
|
O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(CSc3ncn[nH]3)CSC12
| 0
|
UQWYUAURRDNBKR-UHFFFAOYSA-N
|
O=C(Cc1cccs1)NC1C(=O)N2C=C(CSc3ncn[nH]3)CSC12
|
OCC1(CO)COC(C(Cl)(Cl)Cl)OC1
| 1
|
QMSJBEPHXPSJPT-UHFFFAOYSA-N
|
C1COCOC1
|
O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
| 1
|
FPCCSQOGAWCVBH-UHFFFAOYSA-N
|
O=C(c1ccccc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1
| 0
|
KMSKQZKKOZQFFG-HSUXVGOQSA-N
|
O=C1c2ccccc2C(=O)c2cc3c(cc21)CCC[C@@H]3O[C@H]1CC[C@H](O[C@H]2CCCCO2)CO1
|
Cc1c(N(C)C)c(=N)n(-c2ccccc2)n1C
| 1
|
XGKPHFXJPSIKJF-UHFFFAOYSA-N
|
N=c1cc[nH]n1-c1ccccc1
|
CCN1CC(C(=O)O)C(=O)c2ccc(C)nc21
| 1
|
BTWKIULTHOSUDJ-UHFFFAOYSA-N
|
O=C1CCNc2ncccc21
|
CCN1C[C@@H](C(=O)O)C(=O)c2ccc(C)nc21
| 1
|
BTWKIULTHOSUDJ-SECBINFHSA-N
|
O=C1CCNc2ncccc21
|
Cc1ccc(S(=O)(=O)CCN2C(=O)CN=C(c3ccccc3Cl)c3cc(Cl)ccc32)cc1
| 1
|
FFZOBTGTWSRRMB-UHFFFAOYSA-N
|
O=C1CN=C(c2ccccc2)c2ccccc2N1CCS(=O)(=O)c1ccccc1
|
COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC3OC5COC(c6cccs6)OC5C(O)C3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
| 1
|
NRUKOCRGYNPUPR-CRZAWEBOSA-N
|
O=C1OC[C@H]2[C@H]1[C@H](c1ccccc1)c1cc3c(cc1[C@H]2OC1CCC2OC(c4cccs4)OCC2O1)OCO3
|
N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1
| 0
|
XUCIJNAGGSZNQT-UHFFFAOYSA-N
|
c1ccc(COC2CCCC(COC3CCCCO3)O2)cc1
|
O=C1C[C@@H]2c3cc(Cl)ccc3O[C@]3(CCNC[C@H]23)N1
| 1
|
NKNXRXNEMUOABM-UDZFHETQSA-N
|
O=C1C[C@@H]2c3ccccc3O[C@]3(CCNC[C@H]23)N1
|
O=C(O)C1CCN1C12CC3C[C@H](C1)C[C@@H](C3)C2
| 1
|
VPBLOJFGPORKQA-NGPLVVNTSA-N
|
C1CN(C23CC4C[C@H](C2)C[C@@H](C4)C3)C1
|
Cc1ccc(C(=O)NCC2CN=C(c3ccc(F)cc3)c3ccc(C)cc3N2C)cc1
| 1
|
RWJNKNFUNQGDEQ-UHFFFAOYSA-N
|
O=C(NCC1CN=C(c2ccccc2)c2ccccc2N1)c1ccccc1
|
CC1(C)CC1C(=O)N=C(CCCCCSCC(N)C(=O)O)C(=O)O
| 0
|
UUNQYGUCVSFAME-UHFFFAOYSA-N
|
C1CC1
|
COC1(F)C(F)(F)C1(F)Cl
| 1
|
LZKANMYVPJZLEW-UHFFFAOYSA-N
|
C1CC1
|
C1CC1
| 1
|
LVZWSLJZHVFIQJ-UHFFFAOYSA-N
|
C1CC1
|
CO[C@@]1(F)C(F)(F)[C@@]1(F)Cl
| 1
|
LZKANMYVPJZLEW-ZAFYKAAXSA-N
|
C1CC1
|
CC1(C)CC1C(=O)N/C(=C/CCCCSCC(N)C(=O)O)C(=O)O
| 0
|
DHSUYTOATWAVLW-WUXMJOGZSA-N
|
C1CC1
|
CO[C@]1(F)C(F)(F)[C@]1(F)Cl
| 1
|
LZKANMYVPJZLEW-FONMRSAGSA-N
|
C1CC1
|
CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
| 0
|
HCRKCZRJWPKOAR-JTQLQIEISA-N
|
O=S1(=O)NCCc2ccsc21
|
CCNC1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
| 0
|
HCRKCZRJWPKOAR-UHFFFAOYSA-N
|
O=S1(=O)NCCc2ccsc21
|
COC(=O)C[C@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2cc3cccc4c3n(c2=O)CCC4)=C(O)C1=O)c1cc2cccc3c2n(c1=O)CCC3
| 0
|
CWSWDPHCQDLNGK-PSWAGMNNSA-N
|
O=C1C=C(Cc2cc3cccc4c3n(c2=O)CCC4)C(=O)C=C1Cc1cc2cccc3c2n(c1=O)CCC3
|
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