SMILES
string | label
int64 | InChI_Key
string | scaffold
string |
|---|---|---|---|
Cc1ccc(S(=O)(=O)C2C(c3ccccc3)C2(C=O)NC(=O)OC(C)(C)C)cc1
| 1
|
VHOKFUOHKAMLTC-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
Cc1ccc(S(=O)(=O)C2C(C(N)=S)C2c2ccccc2)cc1
| 1
|
NFAJUOPBDPYOSC-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
Cc1ccc(S(=O)(=O)C2C(CN)C2c2ccccc2)cc1
| 1
|
XDKJNKPOHFAFHI-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
Cc1ccc(S(=O)(=O)C2C(c3ccccc3)C2(N)CO)cc1
| 1
|
JXBFZNILVDCIJW-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
O=CC1C(c2ccccc2)C1S(=O)(=O)c1ccc(Cl)cc1
| 1
|
KYQFFJVSFRZRSP-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
O=S(=O)(c1ccc(Cl)cc1)C1C(CO)C1c1ccccc1
| 1
|
LWUQMQUMQLZFBY-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
CCOC(=O)C1(C(=O)OCC)C(c2ccc(OC)cc2)C1S(=O)(=O)c1ccccc1
| 0
|
AYXRSYVHBPGNIT-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
CCOC(=O)C1(N)C(c2ccccc2)C1S(=O)(=O)c1ccc(C)cc1
| 0
|
WUDWCYMAKWHYLQ-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
COCC1(N)C(c2ccccc2)C1S(=O)(=O)c1ccc(C)cc1
| 0
|
YMEGOAVOQZMSHP-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
COCC1(C#N)C(c2ccccc2)C1S(=O)(=O)c1ccc(Cl)cc1
| 0
|
WOPVTRZZWMQKRO-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
COCC1(C(=O)O)C(c2ccc(OC)cc2)C1S(=O)(=O)c1ccc(C)cc1
| 0
|
VMLXYKQNDWKYQR-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
COCC1(C(=O)O)C(c2ccc(OC)cc2)C1S(=O)(=O)c1ccc(Cl)cc1
| 0
|
LCJXROGQBPWZLQ-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
COc1ccc(C2C(S(=O)(=O)c3ccccc3)C2(CO)C(=O)O)cc1
| 0
|
FQVVFNIRUDSZMG-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
COc1ccc(C2C(S(=O)(=O)c3ccccc3)C2(N)CN)cc1
| 0
|
ZOWPSFGVHIFVRO-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
COc1ccc(C2C(C(N)=S)C2S(=O)(=O)c2ccc(Cl)cc2)cc1
| 0
|
KKUPSYPUKNBBPO-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
COc1ccc(C2C(C(N)=S)C2S(=O)(=O)c2ccccc2)cc1
| 0
|
HWZUYYXCGMZSQT-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
COc1ccc(C2C(S(=O)(=O)c3ccc(C)cc3)C2(C#N)C(=O)O)cc1
| 0
|
WBWHPOVJCKOFNT-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
COc1ccc(C2C(S(=O)(=O)c3ccc(Cl)cc3)C2(CO)CO)cc1
| 0
|
MTKZBUKJHPUGPI-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
COc1ccc(C2C(C#N)C2S(=O)(=O)c2ccc(Cl)cc2)cc1
| 0
|
BESUSWDQCYIADA-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
COc1ccc(C2C(CO)C2S(=O)(=O)c2ccc(Cl)cc2)cc1
| 0
|
QEQNUFKEXGJFCJ-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
COc1ccc(C2C(S(=O)(=O)c3ccc(Cl)cc3)C2(N)C(=O)O)cc1
| 0
|
HIKHPTMUUGBXQG-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
COc1ccc(C2C(S(=O)(=O)c3ccc(Cl)cc3)C2(C#N)CO)cc1
| 0
|
XVJPUTVSDLCXFJ-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
COc1ccc(C2C(S(=O)(=O)c3ccccc3)C2(N)CO)cc1
| 0
|
ALWJDKVZIBLYRE-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
Cc1ccc(S(=O)(=O)C2C(c3ccccc3)C2(N)C(=O)O)cc1
| 0
|
HSHPLOPCHMUZAE-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
Cc1ccc(S(=O)(=O)C2C(C=O)C2c2ccccc2)cc1
| 0
|
YBCNNWKCHORVCA-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
NC(=S)C1C(c2ccccc2)C1S(=O)(=O)c1ccc(Cl)cc1
| 0
|
CMLXZLDNMHUCHZ-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
NCC1(CO)C(c2ccccc2)C1S(=O)(=O)c1ccc(Cl)cc1
| 0
|
MOCLUVQWQPIJMY-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
NC1(CO)C(c2ccccc2)C1S(=O)(=O)c1ccc(Cl)cc1
| 0
|
CPMGZWJFQHDAPZ-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
CCOCC1(N)C(c2ccc(OC)cc2)C1S(=O)(=O)c1ccccc1
| 0
|
RBAFYCGFHZOGBJ-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
COc1ccc(C2C(S(=O)(=O)c3ccc(Cl)cc3)C2(CN)CN)cc1
| 1
|
LVMNPCOMZITOEE-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)C1CC1c1ccccc1
|
COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC)[C@H]1OC
| 1
|
FPGCYQVKNKEGRQ-VCJGTHJJSA-N
|
c1ccc2c3c([nH]c2c1)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC3
|
COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O
| 0
|
BLGXFZZNTVWLAY-DIRVCLHFSA-N
|
c1ccc2c3c([nH]c2c1)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC3
|
O=C1NC(=O)N([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)C[C@H]1C=CBr
| 1
|
MACKPEIIBULZAT-KUIGQIJESA-N
|
O=C1CCN([C@@H]2CCCO2)C(=O)N1
|
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21
| 0
|
VXFJYXUZANRPDJ-UHFFFAOYSA-N
|
O=C(CNCCCc1ccccc1)N1CCC2CCCCC21
|
CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1
| 0
|
NFDFQCUYFHCNBW-UHFFFAOYSA-N
|
C=C(C(=C)c1ccccc1)c1ccccc1
|
C/C=C(C(=C/C)\c1ccc(O)cc1)/c1ccc(O)cc1
| 0
|
NFDFQCUYFHCNBW-XBMAZEBWSA-N
|
C=C(C(=C)c1ccccc1)c1ccccc1
|
O=C(OCc1ccccc1)N1CCC(CNc2ccncc2)CC1
| 1
|
OOIJMSVOEKAGEL-UHFFFAOYSA-N
|
O=C(OCc1ccccc1)N1CCC(CNc2ccncc2)CC1
|
NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
| 1
|
HXGBXQDTNZMWGS-RUZDIDTESA-N
|
c1ccc(C(c2ccccc2)[C@@H]2CCN(CCc3ccc4c(c3)CCO4)C2)cc1
|
CN(C)[C@@H]1C(O)=C(C(=O)NCN[C@@H](C(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@@H]23)c2ccccc2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]12
| 0
|
ZVVMCQBZCQRRME-UNVAFBHQSA-N
|
O=C(NCN[C@@H](C(=O)N[C@H]1C(=O)N2CCS[C@@H]12)c1ccccc1)C1=CC[C@H]2C[C@H]3Cc4ccccc4C(=O)C3=CC2C1=O
|
CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(N)Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1
| 0
|
DEQANNDTNATYII-UHFFFAOYSA-N
|
O=C1CNC(=O)CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)CCc2ccccc2)CSSCCN1
|
CC(C)(C)c1nc(N2CCN(CCCSc3nc(=O)cc[nH]3)CC2)cc(C(F)(F)F)n1
| 1
|
KXVAICSRMHXLJN-UHFFFAOYSA-N
|
O=c1cc[nH]c(SCCCN2CCN(c3ccncn3)CC2)n1
|
C=C1C[C@H]2[C@@H]3C=CC4=CC(=O)CCC4(C)[C@H]3C(O)CC2(C)C1(O)C(=O)CO
| 1
|
MAAGHJOYEMWLNT-SKTLWLFVSA-N
|
C=C1CC2CC[C@@H]3C4CCC(=O)C=C4C=C[C@H]3[C@@H]2C1
|
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O
| 0
|
WLOHNSSYAXHWNR-DWIOZXRMSA-N
|
O=C1C[C@@H](O[C@H]2CCCCO2)C[C@@H](O[C@H]2CCCCO2)CCC[C@H]2C[C@H](CCO1)OCN2
|
CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@H]1C[C@@H]1[C@H]3CC(C=O)=C4C=C(OCCCl)CC[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C
| 1
|
QNXUUBBKHBYRFW-DVRLIHDZSA-N
|
C1=CC2=CC[C@H]3C(CCC4C5OCO[C@H]5C[C@@H]43)C2CC1
|
COc1ccc([C@H]2CNC(=O)C2)cc1OC1CCCC1
| 1
|
HJORMJIFDVBMOB-GFCCVEGCSA-N
|
O=C1C[C@@H](c2cccc(OC3CCCC3)c2)CN1
|
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC12C
| 0
|
FVIZARNDLVOMSU-UHFFFAOYSA-N
|
C1CCC(OCC2CCC3C2CCC2C4CCCCC4CCC23)OC1
|
CC(=O)OC1(C(C)=O)CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC21C
| 0
|
URXWVWVPMJSAJD-UHFFFAOYSA-N
|
O=C1C=C2C=CC3C4CCCC4CCC3C2CC1
|
CC(=O)C1(O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C
| 0
|
VXIMPSPISRVBPZ-UHFFFAOYSA-N
|
O=C1C=C2C=CC3C4CCCC4CCC3C2CC1
|
CC(=O)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C
| 0
|
JGMOKGBVKVMRFX-UHFFFAOYSA-N
|
O=C1C=C2C=CC3C4CCCC4CCC3C2CC1
|
FC(F)(F)c1ccc(N2CCNCC2)nc1Cl
| 1
|
QZYYPQAYSFBKPW-UHFFFAOYSA-N
|
c1ccc(N2CCNCC2)nc1
|
CC(C)Nc1cccnc1N1CCNCC1
| 0
|
COALJHRGWIXLFP-UHFFFAOYSA-N
|
c1ccc(N2CCNCC2)nc1
|
C[C@@](O)(C(=O)N1CCN(c2cc([N+](=O)[O-])ccn2)CC1)C(F)(F)F
| 1
|
LBMGZNMRHIRTRX-GFCCVEGCSA-N
|
c1ccc(N2CCNCC2)nc1
|
CC12C[C@H](O)[C@@]3(F)C(CCC4=CC(=O)C=CC43C)[C@@H]1C[C@H]1O[C@@](C)(c3ccccc3)O[C@]12C(=O)CO
| 1
|
HCKFPALGXKOOBK-MZGAYCHTSA-N
|
O=C1C=CC2C(=C1)CCC1C2CCC2C3OC(c4ccccc4)O[C@@H]3C[C@@H]12
|
CCN(CC)C(=O)N1CCN(CCCc2nc3c(c(=O)n(C)c(=O)n3C)n2C)CC1
| 1
|
PKXWXHGLEXOSQK-UHFFFAOYSA-N
|
O=c1[nH]c(=O)c2[nH]c(CCCN3CCNCC3)nc2[nH]1
|
CC(C)NC1C2CCC(CC2)C1(O)c1ccc(Cl)c(Cl)c1
| 1
|
MQILJMOEUMZBHK-UHFFFAOYSA-N
|
c1ccc(C2CC3CCC2CC3)cc1
|
CC(C)N[C@H]1C2CCC(CC2)[C@]1(O)c1ccc(Cl)c(Cl)c1
| 1
|
MQILJMOEUMZBHK-BRXCMPCDSA-N
|
c1ccc(C2CC3CCC2CC3)cc1
|
CC(C)N[C@H]1C2CCC(CC2)[C@@]1(O)c1ccc(Cl)c(Cl)c1
| 1
|
MQILJMOEUMZBHK-SEDVZULUSA-N
|
c1ccc(C2CC3CCC2CC3)cc1
|
CC(C)N[C@@H]1C2CCC(CC2)[C@@]1(O)c1ccc(Cl)c(Cl)c1
| 1
|
MQILJMOEUMZBHK-FIMMUYGNSA-N
|
c1ccc(C2CC3CCC2CC3)cc1
|
O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(CSC3=NCNN3)CSC12
| 0
|
NSDBYEZZBVVWBA-UHFFFAOYSA-N
|
O=C(Cc1cccs1)NC1C(=O)N2C=C(CSC3=NCNN3)CSC12
|
C[C@H]1CN(C)C[C@@H]2Cc3c(ccc4ccccc34)OC21O
| 1
|
RQYOELZDSAMKIU-OHASFMIRSA-N
|
c1ccc2c3c(ccc2c1)OC1CCNC[C@@H]1C3
|
NC[C@H]1O[C@H](O[C@H]2[C@H](O)C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O
| 0
|
NLVFBUXFDBBNBW-AEOGNLJHSA-N
|
C1CC[C@@H](OC2CCC[C@@H](O[C@@H]3CCCCO3)C2)OC1
|
CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O
| 0
|
AHLBNYSZXLDEJQ-UHFFFAOYSA-N
|
O=C1CCO1
|
CC(=O)OCC(=O)[C@@]12N=C(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]12C
| 1
|
BYZCJOHDXLROEC-YIVZPMHXSA-N
|
O=C1C=CC2C(=C1)CC[C@@H]1C2CCC2C3N=CO[C@H]3C[C@H]21
|
CC(=O)OCC(=O)C12N=C(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
| 1
|
BYZCJOHDXLROEC-XVJKBXAQSA-N
|
O=C1C=CC2C(=C1)CC[C@@H]1C2CCC2C3N=CO[C@H]3C[C@H]21
|
CC1=NC2Cc3ccccc3N=C(N3CCN(C)CC3)N2N1
| 1
|
GXPRRXKYYAZWRP-UHFFFAOYSA-N
|
C1=NC2Cc3ccccc3N=C(N3CCNCC3)N2N1
|
CC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
| 1
|
IQEQNVRDAVMDJB-QGZVFWFLSA-N
|
O=C(Cc1ccccc1)NCCN1CCCC1
|
CC(C)C(CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
| 1
|
IQEQNVRDAVMDJB-UHFFFAOYSA-N
|
O=C(Cc1ccccc1)NCCN1CCCC1
|
CC(C)[C@H](CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
| 1
|
IQEQNVRDAVMDJB-KRWDZBQOSA-N
|
O=C(Cc1ccccc1)NCCN1CCCC1
|
Cn1c(=O)c2c(ncn2CCNC[C@@H](O)c2ccc(O)c(O)c2)n(C)c1=O
| 0
|
WMCMJIGLYZDKRN-CYBMUJFWSA-N
|
O=c1[nH]c(=O)c2c(ncn2CCNCCc2ccccc2)[nH]1
|
C[C@H](NCCn1cnc2c1c(=O)n(C)c(=O)n2C)[C@@H](O)c1ccccc1
| 1
|
UJSKUDDDPKGBJY-SWLSCSKDSA-N
|
O=c1[nH]c(=O)c2c(ncn2CCNCCc2ccccc2)[nH]1
|
CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C
| 1
|
NMCHYWGKBADVMK-UHFFFAOYSA-N
|
O=c1[nH]c(=O)c2c(ncn2CCNCCc2ccccc2)[nH]1
|
CC(NCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(O)c1ccccc1
| 1
|
UJSKUDDDPKGBJY-UHFFFAOYSA-N
|
O=c1[nH]c(=O)c2c(ncn2CCNCCc2ccccc2)[nH]1
|
Cn1c(=O)c2c(ncn2CCNCC(O)c2ccc(O)c(O)c2)n(C)c1=O
| 0
|
WMCMJIGLYZDKRN-UHFFFAOYSA-N
|
O=c1[nH]c(=O)c2c(ncn2CCNCCc2ccccc2)[nH]1
|
C[C@@H](Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C
| 1
|
NMCHYWGKBADVMK-ZDUSSCGKSA-N
|
O=c1[nH]c(=O)c2c(ncn2CCNCCc2ccccc2)[nH]1
|
C[C@@H](NCCn1cnc2c1c(=O)n(C)c(=O)n2C)[C@H](O)c1ccccc1
| 1
|
UJSKUDDDPKGBJY-DOMZBBRYSA-N
|
O=c1[nH]c(=O)c2c(ncn2CCNCCc2ccccc2)[nH]1
|
Cn1c(=O)c2c(ncn2CCNC[C@H](O)c2ccc(O)c(O)c2)n(C)c1=O
| 0
|
WMCMJIGLYZDKRN-ZDUSSCGKSA-N
|
O=c1[nH]c(=O)c2c(ncn2CCNCCc2ccccc2)[nH]1
|
CC12CC(N)C1CN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)C2
| 0
|
WNVIWAUAXKEKKF-UHFFFAOYSA-N
|
O=c1ccn(C2CC2)c2nc(N3CC4CCC4C3)ccc12
|
O=C1NC(=O)C(C[C@@H]2CCCCN2)(c2ccccc2)C(=O)N1
| 1
|
UGZAKKMLMJITLL-LBPRGKRZSA-N
|
O=C1NC(=O)C(C[C@@H]2CCCCN2)(c2ccccc2)C(=O)N1
|
CO[C@@H]1[C@@H](O)[C@H](N)[C@H](O[C@@H]2O[C@H]([C@H](C)N)CC[C@@H]2N)[C@@H](O)[C@@H]1N(C)C(=O)CN
| 0
|
BIDUPMYXGFNAEJ-GZQGSHCDSA-N
|
C1CCC(O[C@H]2CCCCO2)CC1
|
NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@@H]2N)[C@@H](N)[C@H](O)[C@@H]1O
| 0
|
SYJXFKPQNSDJLI-KCDJPBSWSA-N
|
C1CCC(O[C@H]2CCCCO2)CC1
|
NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@H]2N)[C@H](N)[C@H](O)[C@@H]1O
| 0
|
SYJXFKPQNSDJLI-HNRUCYQRSA-N
|
C1CCC(O[C@H]2CCCCO2)CC1
|
NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@H]2N)[C@@H](N)[C@H](O)[C@H]1O
| 0
|
SYJXFKPQNSDJLI-ZLZBMYDHSA-N
|
C1CCC(O[C@H]2CCCCO2)CC1
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O
| 0
|
JIRBAUWICKGBFE-FAKFISEUSA-N
|
O=C(N[C@@H]1C(=O)N2CCS[C@H]12)[C@@H](C(=O)Oc1ccc2c(c1)CCC2)c1ccccc1
|
CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
| 1
|
GBBSUAFBMRNDJC-INIZCTEOSA-N
|
O=C(O[C@H]1c2nccnc2C(=O)N1c1ccccn1)N1CCNCC1
|
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1N[C@H]12
| 0
|
NWIBSHFKIJFRCO-KKWSFQORSA-N
|
O=C1C=CC(=O)C2=C1CC1[C@@H]3N[C@@H]3CN21
|
CO[C@@]12[C@@H]3N[C@@H]3CN1C1=C(C(=O)C(N)=C(C)C1=O)[C@@H]2COC(N)=O
| 0
|
NWIBSHFKIJFRCO-JZQLQECVSA-N
|
O=C1C=CC(=O)C2=C1CC1[C@@H]3N[C@@H]3CN21
|
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
| 0
|
XIURVHNZVLADCM-IUODEOHRSA-N
|
O=C(Cc1cccs1)N[C@@H]1C(=O)N2C=CCS[C@H]12
|
CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1
| 0
|
KVWNWTZZBKCOPM-UHFFFAOYSA-M
|
c1ccccc1.c1ccccc1
|
CCCC[C@H]1CC(=O)[C@@]2(O)O[C@H]3[C@@H](NC)[C@H](O)[C@@H](NC)[C@H](O)[C@H]3O[C@H]2O1
| 0
|
KHAUBYTYGDOYRU-OLMFLEGZSA-N
|
O=C1CCO[C@@H]2O[C@@H]3CCCC[C@@H]3OC12
|
CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2
| 1
|
KLBQZWRITKRQQV-MRXNPFEDSA-N
|
c1ccc2c(c1)Sc1ccccc1N2CC[C@H]1CCCCN1
|
COc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2
| 1
|
QOJDAWZHQLNKDR-MRXNPFEDSA-N
|
c1ccc2c(c1)Sc1ccccc1N2CC[C@H]1CCCCN1
|
CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S@@+](C)[O-])cc21
| 1
|
SLVMESMUVMCQIY-AKJBCIBTSA-N
|
c1ccc2c(c1)Sc1ccccc1N2CC[C@H]1CCCCN1
|
CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4cccc(c43)C2C1
| 1
|
ZZJYIKPMDIWRSN-UHFFFAOYSA-N
|
c1ccc2c(c1)CCc1cccc3c1C2CN1CCCCC31
|
CC(C)C1(O)CCN2CC3c4ccccc4CCc4cccc(c43)C2C1
| 1
|
UPMOVJBGNREKJV-UHFFFAOYSA-N
|
c1ccc2c(c1)CCc1cccc3c1C2CN1CCCCC31
|
c1ccc2c(c1)CCc1cccc3c1C2CN1CCCCC31
| 1
|
BFHGFZIDLRXFJE-UHFFFAOYSA-N
|
c1ccc2c(c1)CCc1cccc3c1C2CN1CCCCC31
|
CC1(C)S[C@H]2[C@H](C(=O)[C@H]2NC(=O)[C@@H](Oc2ccccc2)c2ccccc2)[C@H]1C(=O)O
| 0
|
BLDDGMGJMJZSOI-GCLMUHHRSA-N
|
O=C(N[C@@H]1C(=O)[C@@H]2CCS[C@H]12)[C@@H](Oc1ccccc1)c1ccccc1
|
C=C1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)CO
| 1
|
WSVOMANDJDYYEY-UHFFFAOYSA-N
|
C=C1CC2CCC3C4C=CC(=O)C=C4CCC3C2C1
|
C=C1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
| 1
|
YVHXHNGGPURVOS-UHFFFAOYSA-N
|
C=C1CC2CCC3C4C=CC(=O)C=C4CCC3C2C1
|
C=C1CC2C3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
| 1
|
WSVOMANDJDYYEY-KYLNXZLTSA-N
|
C=C1CC2CCC3C4C=CC(=O)C=C4CCC3C2C1
|
C=C1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
| 1
|
YVHXHNGGPURVOS-BNBZBGFXSA-N
|
C=C1CC2CCC3C4C=CC(=O)C=C4CCC3C2C1
|
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