SMILES string | label int64 | InChI_Key string | scaffold string |
|---|---|---|---|
Cc1ccc(SC(C)C(=O)NC2CC(C)(C)Oc3ccc(C)cc32)cc1 | 1 | XGFCGHHBDPFVGM-UHFFFAOYSA-N | O=C(CSc1ccccc1)NC1CCOc2ccccc21 |
Cc1ccc2c(c1)C(NC(=O)C(C)Sc1ccccc1)CC(C)(C)O2 | 1 | VKEPBONRLGUJJN-UHFFFAOYSA-N | O=C(CSc1ccccc1)NC1CCOc2ccccc21 |
C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C | 1 | WZDGZWOAQTVYBX-XOINTXKNSA-N | O=C1CCC2=C(CC[C@@H]3[C@@H]2CCC2CCC[C@H]23)C1 |
COc1ccc(CCN2CCN(c3cccc(Cl)c3)CC2)cc1OC | 1 | RSXQCTKWWMNAOI-UHFFFAOYSA-N | c1ccc(CCN2CCN(c3ccccc3)CC2)cc1 |
COc1ccc(CCN2CCN(c3ccccc3Cl)CC2)cc1OC | 1 | PJDRMPCBIWKBJA-UHFFFAOYSA-N | c1ccc(CCN2CCN(c3ccccc3)CC2)cc1 |
CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 | 0 | BLSQLHNBWJLIBQ-OZXSUGGESA-N | c1ccc([C@@]2(Cn3cncn3)OC[C@H](COc3ccc(N4CCNCC4)cc3)O2)cc1 |
C1=N[C@@H](CC2=Cc3ccccc3CC2)CN1 | 1 | WNPGIHKSPQIODH-AWEZNQCLSA-N | C1=N[C@@H](CC2=Cc3ccccc3CC2)CN1 |
CC(=O)OC12COC1CC(O)C1(C)C(=O)C(=O)C3C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C | 0 | ROQZUJKOMJECOM-UHFFFAOYSA-N | O=C(CCc1ccccc1)OC1CC2CC(C1)C(OC(=O)c1ccccc1)C1C(CCC3OCC31)C(=O)C2=O |
O=C1NCCN[C@@H]1c1cccs1 | 1 | BBACKDMGYMXYLE-SSDOTTSWSA-N | O=C1NCCN[C@@H]1c1cccs1 |
CCN[C@H]1C[C@H](N)[C@H](O[C@H]2OC(CN)=CC[C@@H]2N)[C@H](O)[C@H]1O[C@@H]1OCC(C)(O)[C@@H](NC)[C@@H]1O | 0 | CIDUJQMULVCIBT-HWXOBGLKSA-N | C1=CO[C@H](O[C@H]2CCC[C@H](O[C@H]3CCCCO3)C2)CC1 |
CN[C@H]1[C@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3OC(CN)=CC[C@@H]3N)[C@@H](N)C[C@@H]2N)OCC1(C)O | 0 | URWAJWIAIPFPJE-KXADFWHZSA-N | C1=CO[C@H](O[C@H]2CCC[C@H](O[C@H]3CCCCO3)C2)CC1 |
COc1ccc(CCOC2CCCCC2N2CCC(O)C2)cc1OC | 0 | VBHQKCBVWWUUKN-UHFFFAOYSA-N | c1ccc(CCOC2CCCCC2N2CCCC2)cc1 |
CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C | 1 | GUYPYYARYIIWJZ-UHFFFAOYSA-N | O=C1C=CC2C(=C1)CCC1C2CCC2C1CC1OCOC12C(=O)COC(=O)CCNC(=O)c1ccccc1 |
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-VRADOQLGSA-N | C1=C[C@H]2[C@@H]3CCCC3CC[C@H]2C2Cc3cnn(-c4ccccc4)c3C=C12 |
CC(C)=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@]3(O)[C@H]1C5 | 1 | OHKCLOQPSLQCQR-SEVLPDGMSA-N | O=C1CCC2[C@H]3Cc4cccc5c4[C@@]2(CCN3)[C@H]1O5 |
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 | 1 | UZHSEJADLWPNLE-GRGSLBFTSA-N | O=C1CCC2[C@H]3Cc4cccc5c4[C@@]2(CCN3)[C@H]1O5 |
COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314 | 1 | BRUQQQPBMZOVGD-XFKAJCMBSA-N | O=C1CCC2[C@H]3Cc4cccc5c4[C@@]2(CCN3)[C@H]1O5 |
CC(C)=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 | 1 | OHKCLOQPSLQCQR-MBPVOVBZSA-N | O=C1CCC2[C@H]3Cc4cccc5c4[C@@]2(CCN3)[C@H]1O5 |
COCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 | 1 | PBGIBLLOMGURPS-GRGSLBFTSA-N | O=C1CCC2[C@H]3Cc4cccc5c4[C@@]2(CCN3)[C@H]1O5 |
COc1ccc2c3c1O[C@H]1C(=O)CCC4[C@@H](C2)N(C)CC[C@@]341 | 1 | LLPOLZWFYMWNKH-NXHIVTLCSA-N | O=C1CCC2[C@H]3Cc4cccc5c4[C@@]2(CCN3)[C@H]1O5 |
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 | 1 | UQCNKQCJZOAFTQ-ISWURRPUSA-N | O=C1CCC2[C@H]3Cc4cccc5c4[C@@]2(CCN3)[C@H]1O5 |
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@]3(O)[C@H]1C5 | 1 | UZHSEJADLWPNLE-FCLVOEFKSA-N | O=C1CCC2[C@H]3Cc4cccc5c4[C@@]2(CCN3)[C@H]1O5 |
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@]3(O)[C@H]1C5 | 1 | UQCNKQCJZOAFTQ-ZCPGHIKRSA-N | O=C1CCC2[C@H]3Cc4cccc5c4[C@@]2(CCN3)[C@H]1O5 |
COc1ccc2c3c1O[C@H]1C(=O)CC[C@]4(O)[C@@H](C2)N(C)CC[C@]314 | 1 | BRUQQQPBMZOVGD-QCSYZSNVSA-N | O=C1CCC2[C@H]3Cc4cccc5c4[C@@]2(CCN3)[C@H]1O5 |
CN1[C@@H]2CC[C@H]1C[C@H](NC(=O)N1CC(C)(C)c3ccccc31)C2 | 1 | ILXWRFDRNAKTDD-QKDCVEJESA-N | O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2)N1CCc2ccccc21 |
O=C1CC[C@@H](C(=O)N[C@@H]2C[C@H]2c2ccccc2)N1 | 1 | UGSLDMJXBQKDCT-SDDRHHMPSA-N | O=C1CC[C@@H](C(=O)N[C@@H]2C[C@H]2c2ccccc2)N1 |
CN1CCC2(C)c3cc(OC(=O)N4CCc5ccccc5C4)ccc3N(C)[C@H]12 | 1 | IIFRKALDATVOJE-BBQAJUCSSA-N | O=C(Oc1ccc2c(c1)C1CCN[C@H]1N2)N1CCc2ccccc2C1 |
O=C(NCCCc1ccc(F)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 | 0 | QGLHGYOZCKVJTN-AREMUKBSSA-N | O=C(NCCCc1ccccc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 |
O=C(C(=Cc1ccco1)c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 | 1 | KISLWAGHRASUGP-UHFFFAOYSA-N | O=C(C(=Cc1ccco1)c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 |
CC(C)[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 | 0 | OEXHQOGQTVQTAT-WCXALAEXSA-N | O=C(Cc1ccccc1)OC1C[C@H]2CC[C@H](C1)[NH2+]2 |
Cc1cccc(COc2cccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c2)c1 | 1 | ITMLWGWTDWJSRZ-PXLXIMEGSA-N | O=C1NN(c2ccccc2)C(=O)/C1=C/c1cccc(OCc2ccccc2)c1 |
COc1cc(F)c(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)c(F)c1 | 1 | BMRIPGPHKZAYRU-UHFFFAOYSA-N | c1ccc(-c2cnn3cccnc23)cc1 |
COc1ccc(Cl)cc1C1(F)C(=O)Nc2cc(C(F)(F)F)ccc21 | 1 | ULYONBAOIMCNEH-UHFFFAOYSA-N | O=C1Nc2ccccc2C1c1ccccc1 |
COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21 | 1 | ULYONBAOIMCNEH-HNNXBMFYSA-N | O=C1Nc2ccccc2C1c1ccccc1 |
NC(=O)CN1C(=O)C(c2ccccc2)c2ccccc21 | 1 | MVZYGLQQNPFARE-UHFFFAOYSA-N | O=C1Nc2ccccc2C1c1ccccc1 |
O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1 | 1 | BVMYCHKQPGEOSI-UHFFFAOYSA-N | O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1 |
CCn1c(O)c(-c2ccccc2)[nH]c1=O | 1 | DQTXWWZTPYDJTC-UHFFFAOYSA-N | O=c1[nH]cc(-c2ccccc2)[nH]1 |
C[C@H]1CO[C@]2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12 | 1 | ANUCDXCTICZJRH-BBATYDOGSA-N | O=C1CN2CCO[C@]2(c2ccccc2)c2ccccc2N1 |
O=C1CN2CCO[C@]2(c2ccccc2F)c2cc(Br)ccc2N1 | 1 | XDKCGKQHVBOOHC-QGZVFWFLSA-N | O=C1CN2CCO[C@]2(c2ccccc2)c2ccccc2N1 |
O=C1CN2CCO[C@]2(c2ccccc2F)c2cc(Cl)ccc2N1CCO | 1 | WMFSSTNVXWNLKI-LJQANCHMSA-N | O=C1CN2CCO[C@]2(c2ccccc2)c2ccccc2N1 |
NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4cccs4)C3SC2)cc1 | 0 | FMZXNVLFJHCSAF-UHFFFAOYSA-O | O=C(Cc1cccs1)NC1C(=O)N2C=C(C[n+]3ccccc3)CSC12 |
O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CSC12 | 0 | CZTQZXZIADLWOZ-UHFFFAOYSA-O | O=C(Cc1cccs1)NC1C(=O)N2C=C(C[n+]3ccccc3)CSC12 |
COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@@H]2SC1 | 0 | HOGISBSFFHDTRM-HYPSZOGVSA-N | N=C(C(=O)N[C@@H]1C(=O)N2C=CCS[C@@H]12)c1cscn1 |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@@H]12)c1csc(N)n1 | 1 | NNULBSISHYWZJU-NNFJCDMRSA-N | N=C(C(=O)N[C@@H]1C(=O)N2C=CCS[C@@H]12)c1cscn1 |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1csc(N)n1 | 0 | GPRBEKHLDVQUJE-IHRZXMQVSA-N | N=C(C(=O)N[C@@H]1C(=O)N2C=CCS[C@@H]12)c1cscn1 |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@@H]12)c1csc(N)n1 | 0 | MQLRYUCJDNBWMV-HYPSZOGVSA-N | N=C(C(=O)N[C@@H]1C(=O)N2C=CCS[C@@H]12)c1cscn1 |
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@@H]12)c1csc(N)n1 | 1 | NNULBSISHYWZJU-ZNMOMWQKSA-N | N=C(C(=O)N[C@@H]1C(=O)N2C=CCS[C@@H]12)c1cscn1 |
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@@H]2SC1 | 0 | RTXOFQZKPXMALH-HYPSZOGVSA-N | N=C(C(=O)N[C@@H]1C(=O)N2C=CCS[C@@H]12)c1cscn1 |
NCCn1ncc2cc(Cl)c(Cl)cc21 | 1 | QLRYUDMLENPYFS-UHFFFAOYSA-N | c1ccc2[nH]ncc2c1 |
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | 1 | CGIGDMFJXJATDK-UHFFFAOYSA-N | O=C(c1ccccc1)n1ccc2ccccc21 |
COc1ccc2c(c1)c(CC(=O)O)cn2C(=O)c1ccccc1 | 1 | HQDQQNHUESYZSW-UHFFFAOYSA-N | O=C(c1ccccc1)n1ccc2ccccc21 |
COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | 0 | FSQKKOOTNAMONP-UHFFFAOYSA-N | O=C(c1ccccc1)n1ccc2ccccc21 |
COc1ccc2c(c1)c(CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1 | 0 | CFIGYZZVJNJVDQ-UHFFFAOYSA-N | O=C(c1ccccc1)n1ccc2ccccc21 |
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-OCXNBWHUSA-N | O=C1/C=C\C=C\CCCCCCCC/C=C/OC2Oc3ccc4cc(ccc4c3C2=O)N1 |
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-ODRIEIDWSA-N | O=C1/C=C\C=C\CCCCCCCC/C=C/OC2Oc3ccc4cc(ccc4c3C2=O)N1 |
CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12 | 1 | VUWXAQFLTSBUDB-UHFFFAOYSA-N | c1ccc(-c2cc3ccccc3[nH]2)cc1 |
O=C1C(=O)C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)=C(O)c2ccccc21 | 0 | BSJMWHQBCZFXBR-CTYIDZIISA-N | O=C1C(=O)C([C@H]2CC[C@H](c3ccccc3)CC2)=Cc2ccccc21 |
CC1CC(OC(=O)C2CCC(=O)N2)CC(C)(C)C1 | 1 | FXAAOALUHHXBSO-UHFFFAOYSA-N | O=C1CCC(C(=O)OC2CCCCC2)N1 |
O=C1NC(=O)C(C[C@H]2CCCCN2)(c2ccccc2)C(=O)N1 | 1 | UGZAKKMLMJITLL-GFCCVEGCSA-N | O=C1NC(=O)C(C[C@H]2CCCCN2)(c2ccccc2)C(=O)N1 |
O=C(O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)O)N2C1=O | 0 | UVAUYSRYXACKSC-UHFFFAOYSA-N | O=C1C(NCCCc2ccccc2)CCCN2CCCCN12 |
CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 | 1 | LPLVUJXQOOQHMX-UHFFFAOYSA-N | O=C1C=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C12 |
CCN1CCN(C(=O)N[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)C1=O | 0 | IVBHGBMCVLDMKU-KZDUYQQSSA-N | O=C1NCCN(C(=O)N[C@H](C(=O)N[C@H]2C(=O)N3CCS[C@@H]23)c2ccccc2)C1=O |
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-LAPJGXETSA-N | N=C(C(=O)N[C@H]1C(=O)N2C=CC[SH+][C@@H]12)c1cscn1 |
CO[C@H]1OC2OC3(CN4CCCCC4)C(O)CC(C13)[C@@H]2C | 1 | KZSHXABWNBVUTK-YZQVSVNPSA-N | C1CCN(CC23CCC4CC(OCC42)O3)CC1 |
COC1OC2OC3(CN4CCCCC4)C(O)CC(C2C)C13 | 1 | KZSHXABWNBVUTK-UHFFFAOYSA-N | C1CCN(CC23CCC4CC(OCC42)O3)CC1 |
CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)N2CCCCC2c2cccnc2)CC1 | 0 | ZPPHPPJOQLPAMP-UHFFFAOYSA-N | O=C(NC(Cc1ccccc1)C(=O)N1CCCCC1c1cccnc1)C1CCCCC1 |
CCn1nc(C)c2c1C(c1ccccc1)=NCC(=O)N2 | 1 | YFHYNLHGFKXAIQ-UHFFFAOYSA-N | O=C1CN=C(c2ccccc2)c2[nH]ncc2N1 |
CC(C)=CCN1CCC2(C)c3cc(O)ccc3C[C@H]1[C@H]2C | 1 | VOKSWYLNZZRQPF-FQPPOJKCSA-N | c1ccc2c(c1)C[C@H]1CC2CCN1 |
C[C@@H]1[C@@H]2Cc3ccc(O)cc3C1(C)CCN2C | 1 | YGSVZRIZCHZUHB-YEJMLQPLSA-N | c1ccc2c(c1)C[C@H]1CC2CCN1 |
CCCCCC(=O)CCC1(C)[C@@H]2Cc3ccc(O)cc3C1(C)CCN2C | 1 | UDNUCVYCLQJJBY-UVKLAMSESA-N | c1ccc2c(c1)C[C@H]1CC2CCN1 |
CCCCCC(=O)CC[C@]1(C)[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C | 1 | UDNUCVYCLQJJBY-YTFSRNRJSA-N | c1ccc2c(c1)C[C@H]1CC2CCN1 |
CCCCCC(=O)CCC1(C)[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C | 1 | UDNUCVYCLQJJBY-ZVTBYLAHSA-N | c1ccc2c(c1)C[C@H]1CC2CCN1 |
CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C | 1 | VOKSWYLNZZRQPF-MDASCCDHSA-N | c1ccc2c(c1)C[C@H]1CC2CCN1 |
CCCCCC(=O)CC[C@]1(C)[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C | 1 | UDNUCVYCLQJJBY-RJGXRXQPSA-N | c1ccc2c(c1)C[C@H]1CC2CCN1 |
C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C | 1 | YGSVZRIZCHZUHB-WKPIXPDZSA-N | c1ccc2c(c1)C[C@H]1CC2CCN1 |
CC1(C)S[C@@H]2[C@@H](NC(=O)CSc3ccccc3)C(=O)N2[C@@H]1C(=O)O | 0 | VEAPUAUNTSIGKZ-OUCADQQQSA-N | O=C(CSc1ccccc1)N[C@H]1C(=O)N2CCS[C@H]12 |
Fc1ccc([C@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1 | 1 | AHOUBRCZNHFOSL-RHSMWYFYSA-N | c1ccc([C@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1 |
C[C@H]1C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)C(=O)C[C@@]2(C)[C@@]1(O)C(=O)CCl | 1 | XXIFVOHLGBURIG-UALPUZSLSA-N | O=C1C=CC2C(=C1)CC[C@H]1C2C(=O)CC2CCC[C@H]21 |
CCCC(=O)O[C@@]1(C(=O)CCl)[C@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)C(=O)C[C@]21C | 1 | FBRAWBYQGRLCEK-ULLXUAQWSA-N | O=C1C=CC2C(=C1)CC[C@H]1C2C(=O)CC2CCC[C@H]21 |
O=C(NCCN1CCN(c2ncccn2)CC1)[C@]12C[C@H]3C[C@@H](C[C@H](C3)C1)C2 | 1 | HPFLVTSWRFCPCV-FIDAZWEUSA-N | O=C(NCCN1CCN(c2ncccn2)CC1)[C@]12C[C@H]3C[C@@H](C[C@H](C3)C1)C2 |
Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1 | 0 | NMUSYJAQQFHJEW-UHFFFAOYSA-N | O=c1ncncn1C1CCCO1 |
Nc1ncn(C2CC(O)C(CO)O2)c(=O)n1 | 0 | XAUDJQYHKZQPEU-UHFFFAOYSA-N | O=c1ncncn1C1CCCO1 |
COc1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@H](C2=O)C3(C)C)CC1 | 1 | XOUUASFVIPGONU-SZPZYZBQSA-N | O=C1NC(=O)[C@@H]2C[C@H]1C(=O)N(CCCCN1CCN(c3ccccc3)CC1)C2=O |
CC12Cc3c[nH]nc3CC1CCC1C2CCC2(C)C1CCC2(C)O | 0 | LKAJKIOFIWVMDJ-UHFFFAOYSA-N | c1[nH]nc2c1CC1C(CCC3C4CCCC4CCC13)C2 |
CC(=O)OCC1=CO[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@@]21CO1 | 1 | WQKBMPNNRRZQLG-ZFIHGSKBSA-N | C1=CC2=CC[C@@]3(CO3)[C@H]2CO1 |
CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@H]2C1=C[C@@H](OC(=O)CC(C)C)[C@@]21CO1 | 1 | BDIAUFOIMFAIPU-CIQXWFTPSA-N | C1=CC2=CC[C@@]3(CO3)[C@H]2CO1 |
CC1(C)SC2C(NC(=O)C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2C1C(=O)O | 0 | NZDASSHFKWDBBU-UHFFFAOYSA-N | O=C(NC1C(=O)N2CCSC12)C(C(=O)Oc1ccccc1)c1ccccc1 |
CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(CN6CN=CN6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O | 0 | YIYICGZLXFTQMI-UHFFFAOYSA-N | O=c1[nH]ncn1-c1ccc(N2CCN(c3ccc(OCC4COC(CN5CN=CN5)(c5ccccc5)O4)cc3)CC2)cc1 |
CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N)CC(N)C(O)C3O)OC2C1O | 0 | XZNUGFQTQHRASN-UHFFFAOYSA-N | C1CCC(OC2CCC3OC(OC4CCCCO4)CCC3O2)CC1 |
CCCC/N=C(\c1cc(Cl)ccc1O)c1ccccc1Cl | 1 | ZGLIFVFRIOKQLE-JZJYNLBNSA-N | N=C(c1ccccc1)c1ccccc1 |
NC(=O)CCC/N=C(/c1ccc(Cl)cc1)c1cc(F)ccc1O | 1 | IBALRBWGSVJPAP-FXBPSFAMSA-N | N=C(c1ccccc1)c1ccccc1 |
CCCC/N=C(/c1cc(Cl)ccc1O)c1ccccc1Cl | 1 | ZGLIFVFRIOKQLE-LVZFUZTISA-N | N=C(c1ccccc1)c1ccccc1 |
CCCCN=C(c1cc(Cl)ccc1O)c1ccccc1Cl | 1 | ZGLIFVFRIOKQLE-UHFFFAOYSA-N | N=C(c1ccccc1)c1ccccc1 |
NC(=O)CCCN=C(c1ccc(Cl)cc1)c1cc(F)ccc1O | 1 | IBALRBWGSVJPAP-UHFFFAOYSA-N | N=C(c1ccccc1)c1ccccc1 |
NC(=O)CCC/N=C(\c1ccc(Cl)cc1)c1cc(F)ccc1O | 1 | IBALRBWGSVJPAP-HEHNFIMWSA-N | N=C(c1ccccc1)c1ccccc1 |
CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1 | 0 | JHLHNYVMZCADTC-UHFFFAOYSA-N | O=C(NC(CN1CCCC1)c1ccccc1)C(c1ccccc1)c1ccccc1 |
COc1ccc([C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC | 1 | PIKMDZDCXCAPEF-XMMPIXPASA-N | c1ccc(CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 |
COc1ccc(C(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC | 1 | PIKMDZDCXCAPEF-UHFFFAOYSA-N | c1ccc(CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 |
CN(C/C=C/c1ccccc1)CCOC(c1ccccc1)c1ccccc1 | 1 | QTKQVDXGCWKEHE-SDNWHVSQSA-N | C(=C/c1ccccc1)\CNCCOC(c1ccccc1)c1ccccc1 |
OC(c1ccccc1)(c1ccccc1)C1CCCCN1 | 1 | XSWHNYGMWWVAIE-UHFFFAOYSA-N | c1ccc(C(c2ccccc2)C2CCCCN2)cc1 |
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