SMILES
string | label
int64 | InChI_Key
string | scaffold
string |
|---|---|---|---|
CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1
| 0
|
UFUVLHLTWXBHGZ-KUWMELJBSA-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-MZKJVKAFSA-N
|
O=C(NC[C@@H]1CCCCO1)[C@@H]1CCCN1
|
CCC[C@@H]1C[C@@H](C(=O)NC(C(C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1
| 0
|
OJMMVQQUTAEWLP-NOWPCOIGSA-N
|
O=C(NC[C@@H]1CCCCO1)[C@@H]1CCCN1
|
CCCCCC1CN[C@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1
| 0
|
UFFIWDQGZCWMIU-XCZGQULFSA-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)Cl)N(C)C1
| 0
|
KDLRVYVGXIQJDK-AWPVFWJPSA-N
|
O=C(NC[C@@H]1CCCCO1)[C@@H]1CCCN1
|
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC
| 0
|
OYSKUZDIHNKWLV-PRUAPSLNSA-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](OP(=O)(O)O)[C@@H](O)[C@@H]2O)[C@H](C)Cl)N(C)C1
| 0
|
UFUVLHLTWXBHGZ-GLFXZTHOSA-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)Cl)N(C)C1
| 0
|
KDLRVYVGXIQJDK-OHVIEOTASA-N
|
O=C(NC[C@@H]1CCCCO1)[C@@H]1CCCN1
|
CN(C)c1nsc(NC(c2cnc3ccccc3c2)C2CC(O)C2)n1
| 1
|
ZFFWUDWJJHMIKY-UHFFFAOYSA-N
|
c1ccc2ncc(C(Nc3ncns3)C3CCC3)cc2c1
|
OC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
| 0
|
JCQLYHFGKNRPGE-AEOUESSPSA-N
|
C1CC[C@H](O[C@H]2CCOC2)OC1
|
CNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)ccc3OCc3ccccc3)n2)cc1
| 1
|
ZJOSQPMXIGOIML-UHFFFAOYSA-N
|
O=C(Nc1ccccc1)c1ccn(Cc2ccccc2OCc2ccccc2)n1
|
O=C1CCC(C(=O)N[C@@H](c2ccc(F)cc2)C2CC(O)C2)=NN1
| 1
|
DXJVOYZSSJIYIL-QHAMSDLMSA-N
|
O=C1CCC(C(=O)N[C@@H](c2ccccc2)C2CCC2)=NN1
|
COc1ccc(N2CC(C(=O)N3CCCCC3c3cccnc3)CC2=O)cc1
| 1
|
HDQWLMAIFQDMNR-UHFFFAOYSA-N
|
O=C1CC(C(=O)N2CCCCC2c2cccnc2)CN1c1ccccc1
|
Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1
| 1
|
MCGSCOLBFJQGHM-UHFFFAOYSA-N
|
C1=CC(n2cnc3c(NC4CC4)ncnc32)CC1
|
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)C2)C1
| 0
|
JXLYSJRDGCGARV-VOEAKENLSA-N
|
C1=CC2CC[C@@H]3Nc4ccc(C5C[C@H]6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)[C@@H]24
|
C/C(=C1/CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N
| 1
|
LLJDJQYGZBQFIF-DHZHZOJOSA-N
|
O=C1OCCC(=CNCc2cncnc2)S1
|
CC(=C1CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N
| 1
|
LLJDJQYGZBQFIF-UHFFFAOYSA-N
|
O=C1OCCC(=CNCc2cncnc2)S1
|
C/C(=C1\CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N
| 1
|
LLJDJQYGZBQFIF-FLIBITNWSA-N
|
O=C1OCCC(=CNCc2cncnc2)S1
|
CCN=C1NC(=O)[C@@H](c2ccccc2)O1
| 1
|
RXOIEVSUURELPG-SECBINFHSA-N
|
N=C1NC(=O)[C@@H](c2ccccc2)O1
|
N=C1NC(=O)[C@@H](c2ccccc2)O1
| 1
|
NRNCYVBFPDDJNE-SSDOTTSWSA-N
|
N=C1NC(=O)[C@@H](c2ccccc2)O1
|
CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
| 0
|
UQGKUQLKSCSZGY-UHFFFAOYSA-N
|
O=C(OCc1coc(=O)o1)c1cncn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
|
CN1[C@@H]2CC[C@@H]1CC(OC(=O)C(O)c1ccccc1)C2
| 1
|
ZTVIKZXZYLEVOL-HCYNLOQUSA-N
|
O=C(Cc1ccccc1)OC1C[C@H]2CC[C@H](C1)N2
|
[O-][N+]1=C(c2ccccc2)c2cc(Cl)ccc2N=C(NCC2CC2)C1
| 1
|
UKFDTMNJMKWWNK-UHFFFAOYSA-N
|
c1ccc(C2=[NH+]CC(NCC3CC3)=Nc3ccccc32)cc1
|
C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)CO
| 1
|
YTJIBEDMAQUYSZ-OIRPQSEYSA-N
|
O=C1C=CC2C(=C1)C=C[C@H]1[C@@H]3CCCC3CC[C@H]21
|
CC12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)CC2(C)[C@H]1CCC2(O)C(=O)CO
| 1
|
YTJIBEDMAQUYSZ-JLJLIHBHSA-N
|
O=C1C=CC2C(=C1)C=C[C@H]1[C@@H]3CCCC3CC[C@H]21
|
C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
| 1
|
YTJIBEDMAQUYSZ-FDNPDPBUSA-N
|
O=C1C=CC2C(=C1)C=C[C@H]1[C@@H]3CCCC3CC[C@H]21
|
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2CC1O
| 1
|
CBVCZFGXHXORBI-PQFPLNRWSA-N
|
O=C(N[C@@H]1CCc2ccccc21)[C@H](CCCN1CCN(Cc2cccnc2)CC1)Cc1ccccc1
|
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
| 0
|
CBVCZFGXHXORBI-NPEQWFDUSA-N
|
O=C(N[C@@H]1CCc2ccccc21)[C@H](CCCN1CCN(Cc2cccnc2)CC1)Cc1ccccc1
|
CO[C@H]1/C=C/O[C@@]2(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-UOFYUELNSA-N
|
O=C1/C=C\C=C/CCCCCCCC/C=C/OC2Oc3ccc4cc(ccc4c3C2=O)N1
|
CN1CC23C=CC(=O)CC24CC42CCCCC2C1C3
| 1
|
XYAPGUGUSPEZPX-UHFFFAOYSA-N
|
O=C1C=CC23CNC(C2)C2CCCCC24CC34C1
|
O=C(O)C(CC(=O)N1CC2CCCCC2C1)Cc1ccccc1
| 0
|
WPGGHFDDFPHPOB-UHFFFAOYSA-N
|
O=C(CCCc1ccccc1)N1CC2CCCCC2C1
|
CC(=O)CC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@H]3CC(C#N)=C4C=C(OCCCl)CC[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]12C
| 1
|
RIESZRSDFIILBQ-IXSCBICTSA-N
|
C1=CC2=CC[C@H]3C(CCC4C5OCO[C@H]5C[C@H]43)C2CC1
|
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-GSPMZZHISA-N
|
C1=CC2=CC[C@H]3C(CCC4C5OCO[C@H]5C[C@H]43)C2CC1
|
Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
| 0
|
ZKUKMWMSYCIYRD-ZXFNITATSA-N
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H](C(=O)OCc3coc(=O)o3)CS[C@H]12
|
OC[C@H](O)[C@@H]1O[C@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@H]2[C@H]1O
| 1
|
OJYGBLRPYBAHRT-CLYCCYFHSA-N
|
C1C[C@@H]2OCO[C@@H]2O1
|
OC[C@H](O)[C@H]1O[C@H]2O[C@H](C(Cl)(Cl)Cl)O[C@H]2[C@@H]1O
| 1
|
OJYGBLRPYBAHRT-DOMFMGKQSA-N
|
C1C[C@@H]2OCO[C@@H]2O1
|
CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1
| 1
|
LKYQLAWMNBFNJT-UHFFFAOYSA-N
|
c1ccc(CCN2CCC(c3ccccc3)CC2)cc1
|
OCc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
| 1
|
QHSMEGADRFZVNE-UHFFFAOYSA-N
|
c1ccc(C2=NCc3cncn3-c3ccccc32)cc1
|
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=N[C@H]2O
| 1
|
ZYISITHKPKHPKG-SFHVURJKSA-N
|
c1ccc(C2=NCc3cncn3-c3ccccc32)cc1
|
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
| 1
|
CHCISLOJADQUNQ-UHFFFAOYSA-N
|
c1ccc(C2=NCc3cncn3-c3ccccc32)cc1
|
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
| 1
|
DDLIGBOFAVUZHB-UHFFFAOYSA-N
|
c1ccc(C2=NCc3cncn3-c3ccccc32)cc1
|
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.O=C(O)/C=C\C(=O)O
| 1
|
XYGVIBXOJOOCFR-BTJKTKAUSA-N
|
c1ccc(C2=NCc3cncn3-c3ccccc32)cc1
|
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=N[C@@H]2O
| 0
|
ZYISITHKPKHPKG-GOSISDBHSA-N
|
c1ccc(C2=NCc3cncn3-c3ccccc32)cc1
|
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2O
| 0
|
ZYISITHKPKHPKG-UHFFFAOYSA-N
|
c1ccc(C2=NCc3cncn3-c3ccccc32)cc1
|
COc1cccnc1CCCCNC1=NC(=O)[C@H](Cc2ccc(C)nc2)C=N1
| 0
|
KBEXMQMWEBRESU-QGZVFWFLSA-N
|
O=C1N=C(NCCCCc2ccccn2)N=C[C@H]1Cc1cccnc1
|
CCCN(CCc1cccs1)C1CCc2c(O)cccc2C1
| 1
|
KFQYTPMOWPVWEJ-UHFFFAOYSA-N
|
c1csc(CCNC2CCc3ccccc3C2)c1
|
CO/N=C(\C(=O)N[C@H]1C(=O)N(OCC(=O)O)[C@H]1C)c1csc(N)n1
| 0
|
FJKOYBHMMTVFHK-GJJDVICASA-N
|
N=C(C(=O)N[C@@H]1CNC1=O)c1cscn1
|
C[C@@H]1[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
| 0
|
WZPBZJONDBGPKJ-NACOFCMISA-N
|
N=C(C(=O)N[C@@H]1CNC1=O)c1cscn1
|
CO/N=C(/C(=O)N[C@H]1C(=O)N(OCC(=O)OCC(=O)OC(C)(C)C)[C@@H]1C)c1csc(N)n1
| 0
|
QPWVHJDIDXILDG-AOGSRPPNSA-N
|
N=C(C(=O)N[C@@H]1CNC1=O)c1cscn1
|
CO/N=C(/C(=O)N[C@H]1C(=O)N(OCC(=O)O)[C@@H]1C)c1csc(N)n1
| 0
|
FJKOYBHMMTVFHK-KTEMILQLSA-N
|
N=C(C(=O)N[C@@H]1CNC1=O)c1cscn1
|
CO/N=C(\C(=O)N[C@H]1C(=O)N(OCC(=O)OCC(=O)OC(C)(C)C)[C@@H]1C)c1csc(N)n1
| 0
|
QPWVHJDIDXILDG-MLGKCXICSA-N
|
N=C(C(=O)N[C@@H]1CNC1=O)c1cscn1
|
NC(=O)OC[C@H]1[C@@H](NC(=O)/C(=N/OCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
| 0
|
UIMOJFJSJSIGLV-INJSQYHLSA-N
|
N=C(C(=O)N[C@@H]1CNC1=O)c1cscn1
|
C[C@@H]1[C@@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
| 0
|
WZPBZJONDBGPKJ-PSGLRMFWSA-N
|
N=C(C(=O)N[C@@H]1CNC1=O)c1cscn1
|
O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NC[C@@H](O)c1ccccc1
| 1
|
PRMFLLKHJBSZCZ-LCGIIJARSA-N
|
O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NCCc1ccccc1
|
O=C(OC1CC2CC3CC(C1)N2CC3=O)c1c[nH]c2ccccc12
| 1
|
UKTAZPQNNNJVKR-UHFFFAOYSA-N
|
O=C(OC1CC2CC3CC(C1)N2CC3=O)c1c[nH]c2ccccc12
|
Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1
| 0
|
HWGQMRYQVZSGDQ-HZPDHXFCSA-N
|
O=c1[nH]nc2c3c(cccc13)N[C@H](c1ccccc1)[C@H]2c1ncn[nH]1
|
CC1(C)S[C@H]2C(NC(=O)[C@@H](NC(=O)C/N=C(\N)c3ccncc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
| 0
|
WRFCGBVLTRJBKN-VUXXLBMGSA-N
|
O=C(CN=Cc1ccncc1)N[C@H](C(=O)NC1C(=O)N2CCS[C@@H]12)c1ccccc1
|
NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)C(c4ccccc4)S(=O)(=O)O)C3SC2)cc1
| 0
|
SYLKGLMBLAAGSC-UHFFFAOYSA-O
|
O=C(Cc1ccccc1)NC1C(=O)N2C=C(C[n+]3ccccc3)CSC12
|
Cn1nc(-c2cccc(F)c2)n(C)c1=S
| 1
|
IWDUZEHNLHFBRZ-UHFFFAOYSA-N
|
S=c1[nH]nc(-c2ccccc2)[nH]1
|
Fc1ccc(-c2ccc(CN3CCN(c4cccc5ccoc45)CC3)[nH]2)cc1
| 1
|
PGNHBJGIQAEIHD-UHFFFAOYSA-N
|
c1ccc(-c2ccc(CN3CCN(c4cccc5ccoc45)CC3)[nH]2)cc1
|
CCOC(=O)Cc1cc2c(c(N)n1)N=C(c1ccccc1)C(C)N2
| 1
|
CBKCWWFPPXCBCJ-UHFFFAOYSA-N
|
c1ccc(C2=Nc3cnccc3NC2)cc1
|
Oc1cn2c(n1)Nc1ccc(Cl)c(Cl)c1C2
| 0
|
CUCMIJQKFCWAPD-UHFFFAOYSA-N
|
c1ccc2c(c1)Cn1ccnc1N2
|
Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)O1
| 1
|
PTOAARAWEBMLNO-ZLUOBGJFSA-N
|
c1ncc2ncn([C@@H]3CCCO3)c2n1
|
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O
| 1
|
OIRDTQYFTABQOQ-HUEBKHCJSA-N
|
c1ncc2ncn([C@@H]3CCCO3)c2n1
|
CN1C2=C3N=c4ccccc4=C3CCN2C(=O)c2ccccc21
| 1
|
VXHNSVKJHXSKKM-UHFFFAOYSA-N
|
O=C1c2ccccc2NC2=C3N=c4ccccc4=C3CCN12
|
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@@H]12)c1csc(N)n1
| 0
|
XDZKBRJLTGRPSS-PVELFBRISA-N
|
N=C(C(=O)N[C@H]1C(=O)N2C=C(CSc3nccs3)CS[C@@H]12)c1cscn1
|
CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@@H]12)c1csc(N)n1
| 0
|
XDZKBRJLTGRPSS-GUYCJALGSA-N
|
N=C(C(=O)N[C@H]1C(=O)N2C=C(CSc3nccs3)CS[C@@H]12)c1cscn1
|
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@@H]12)c1csc(N)n1
| 0
|
XDZKBRJLTGRPSS-YWCZCHDHSA-N
|
N=C(C(=O)N[C@H]1C(=O)N2C=C(CSc3nccs3)CS[C@@H]12)c1cscn1
|
Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
| 0
|
GECHUMIMRBOMGK-UHFFFAOYSA-N
|
O=S(=O)(Nc1ccccn1)c1ccccc1
|
CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
| 0
|
QFJCIRLUMZQUOT-HPLJOQBZSA-N
|
O=C1CCC=CCC(=O)C[C@@H](CCC2CCCCC2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)C2CCC[C@@H](CC/C=C/C=C/C=C/CCC1)O2
|
O=C1CC[C@@H](C(=O)N[C@H]2C[C@H]2c2ccccc2)N1
| 1
|
UGSLDMJXBQKDCT-SRVKXCTJSA-N
|
O=C1CC[C@@H](C(=O)N[C@H]2C[C@H]2c2ccccc2)N1
|
C#S1(CC2OC(n3cnc4c3N=CNC4N)C(O)C2O)CCC(N)C(=O)O1
| 1
|
MCQILNLOKNVOSO-UHFFFAOYSA-N
|
O=C1CCC[SH](CC2CCC(n3cnc4c3N=CNC4)O2)O1
|
CN1CCN(C2=Nc3ccccc3Sc3nccn32)CC1
| 1
|
FACMWMBWGSPRKO-UHFFFAOYSA-N
|
c1ccc2c(c1)N=C(N1CCNCC1)n1ccnc1S2
|
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(C=CSc3n[nH]c(=O)c(=O)n3CC=O)CS[C@@H]12)c1csc(N)n1
| 0
|
WJXAHFZIHLTPFR-SAZFJTSMSA-N
|
N=C(C(=O)N[C@H]1C(=O)N2C=C(C=CSc3n[nH]c(=O)c(=O)[nH]3)CS[C@@H]12)c1cscn1
|
CN(C)[C@H]1C(=O)C(C(=O)NCN2CCCC2)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12
| 0
|
IKQRPFTXKQQLJF-NDFDRYOMSA-N
|
O=C1C[C@H]2C[C@H]3Cc4ccccc4C=C3C(=O)C2C=C1C(=O)NCN1CCCC1
|
CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C
| 0
|
UWFYSQMTEOIJJG-UHFFFAOYSA-N
|
O=C1C=C2C=CC3C4CCCC4CCC3C2C2CC12
|
N[C@H](C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cnn[nH]3)CS[C@@H]12)c1ccc(O)cc1
| 0
|
UOCJDOLVGGIYIQ-NKGYKZILSA-N
|
O=C(Cc1ccccc1)NC1C(=O)N2C=C(CSc3cnn[nH]3)CS[C@@H]12
|
Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cn2)c2c(C3CCC3)ncnn12
| 1
|
VVBNEMCPPGEXGE-UHFFFAOYSA-N
|
c1ccc(-c2[nH]ncc2-c2ncn3ncnc(C4CCC4)c23)nc1
|
CC(=O)OCC(=O)C1(O)[C@@H](C)C[C@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)CC4(C)[C@H]3[C@@H](O)CC21C
| 1
|
RKHQGWMMUURILY-HHODYNJPSA-N
|
C1=C[C@H]2[C@@H]3CCCC3CC[C@@H]2C2Cc3cnn(-c4ccccc4)c3C=C12
|
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
| 1
|
RKHQGWMMUURILY-UHRZLXHJSA-N
|
C1=C[C@H]2[C@@H]3CCCC3CC[C@@H]2C2Cc3cnn(-c4ccccc4)c3C=C12
|
CC1(c2ccccc2)OC2CC3C4CC=C5CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1
| 1
|
MVDCFXCWFBAJEQ-UHFFFAOYSA-N
|
O=C1C=CC2C(=CCC3C2CCC2C3CC3OC(c4ccccc4)OC32)C1
|
c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1
| 1
|
HGKAMARNFGKMLC-UHFFFAOYSA-N
|
c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1
|
CN1CCN(c2ccccc2Cc2ccccc2)CC1
| 1
|
SDJWUEKTZZQYLK-UHFFFAOYSA-N
|
c1ccc(Cc2ccccc2N2CCNCC2)cc1
|
Cc1ccc(Cc2ccccc2)c(N2CCNCC2)c1
| 1
|
YCNCHNSGPIXBFZ-UHFFFAOYSA-N
|
c1ccc(Cc2ccccc2N2CCNCC2)cc1
|
COc1ccc(OC[C@H]2CN(C)CC[C@@H]2c2ccccc2)cc1
| 1
|
OJSFTALXCYKKFQ-YLJYHZDGSA-N
|
c1ccc(OC[C@H]2CNCC[C@@H]2c2ccccc2)cc1
|
CN1CCC2=C(CC1)c1cc(C#N)ccc1Sc1ccccc12
| 1
|
AGBTZJDOBMDLPR-UHFFFAOYSA-N
|
c1ccc2c(c1)Sc1ccccc1C1=C2CCNCC1
|
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@@H]3[C@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@]32C)/C1=C(/CCC=C(C)C)C(=O)O
| 1
|
IECPWNUMDGFDKC-UWOFSMMYSA-N
|
C=C1CCC2C3CC[C@H]4CCCCC4[C@H]3CC[C@@H]12
|
CCOc1ccc2ccccc2c1NC(=O)C1C(=O)N2C1SC(C)(C)C2C(=O)O
| 0
|
PLIGJUHHTJAZTH-UHFFFAOYSA-N
|
O=C(Nc1cccc2ccccc12)C1C(=O)N2CCSC12
|
C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-]
| 0
|
VPNYRYCIDCJBOM-UHFFFAOYSA-M
|
O=C(OC1CC[NH2+]C1)C(c1ccccc1)C1CCCC1
|
C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
| 0
|
ANGKOCUUWGHLCE-UHFFFAOYSA-N
|
O=C(OC1CC[NH2+]C1)C(c1ccccc1)C1CCCC1
|
C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@H]3C[C@H]4Cc5ccccc5C[C@@]4(C(=O)CO)[C@]3(C)C[C@H](O)[C@@]12F
| 1
|
IAHHOCLLSLZUNW-LCLGJOSKSA-N
|
O=C1C=CC2C(=C1)CC[C@@H]1C2CCC2C3Cc4ccccc4C[C@@H]3C[C@@H]21
|
CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)[C@H]1N2C
| 1
|
PIJVFDBKTWXHHD-CFMCSPIPSA-N
|
c1ccc2c(c1)N[C@@H]1NCCC21
|
CCCCCCCNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)[C@H]1N2C
| 1
|
RRGMXBQMCUKRLH-ZQRQZVKFSA-N
|
c1ccc2c(c1)N[C@@H]1NCCC21
|
CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C
| 1
|
PIJVFDBKTWXHHD-DZGCQCFKSA-N
|
c1ccc2c(c1)N[C@@H]1NCCC21
|
CCCC(=O)OC1(C(C)=O)CCCC2C3CC=C4CC(=O)C=CC4(C)C3C(O)CC21C
| 1
|
CTKLZVWXDNGBQC-UHFFFAOYSA-N
|
O=C1C=CC2C(=CCC3C4CCCCC4CCC23)C1
|
c1ccc([C@@H]2CN3CCSC3=N2)cc1
| 1
|
HLFSDGLLUJUHTE-JTQLQIEISA-N
|
c1ccc([C@@H]2CN3CCSC3=N2)cc1
|
O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@@H]12
| 0
|
DZMVCVMFETWNIU-KCJUWKMLSA-N
|
O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C=C(CSc3nncs3)CS[C@@H]12
|
C[C@@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@@H]3[C@H]1CC[C@@H]2O
| 1
|
FRPJXPJMRWBBIH-HVJVJISESA-N
|
c1ccc2c(c1)CC[C@H]1[C@@H]2CCC2CCC[C@@H]21
|
COCCN(CC1CCCO1)C(=O)c1[nH]nc(N)c1Cl
| 1
|
DDXVFXPXRPPBTH-UHFFFAOYSA-N
|
O=C(NCC1CCCO1)c1ccn[nH]1
|
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@@H]12)c1ccccc1
| 0
|
JAPHQRWPEGVNBT-TUAOUCFPSA-N
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C=CCC[C@@H]12
|
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