SMILES string | label int64 | InChI_Key string | scaffold string |
|---|---|---|---|
C[C@]1(c2ccccc2)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1 | 1 | HCKFPALGXKOOBK-KCZPUTPDSA-N | O=C1C=CC2C(=C1)CC[C@@H]1C2CCC2C3OC(c4ccccc4)O[C@@H]3C[C@H]21 |
CC1(C)S[C@@H]2[C@@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@@H]1C(=O)O | 0 | HGBLNBBNRORJKI-IQJOONFLSA-N | O=C(N[C@H]1C(=O)N2CCS[C@H]12)C1CCCCC1 |
CCN1CCC(CNC(=O)c2cc(S(N)(=O)=O)ccc2OC)C1 | 1 | IAGQNKXBDXVWPR-UHFFFAOYSA-N | O=C(NCC1CCNC1)c1ccccc1 |
COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(=O)CO)CC1OC1CC(NC(=O)C(N)CC(C)C)C(O)C(C)O1)C3=O | 0 | VASCZGFNLFLZOU-UHFFFAOYSA-N | O=C1C2=C(C(=O)c3cc4ccccc4cc31)C(OC1CCCCO1)CCC2 |
COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(C)=O)CC1OC1CC(N)C(O)C(C)O1)C3=O | 0 | YSTRWQVEZGVBLR-UHFFFAOYSA-N | O=C1C2=C(C(=O)c3cc4ccccc4cc31)C(OC1CCCCO1)CCC2 |
COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(=O)CO)CC1OC1CC(N)CC(C)O1)C3=O | 0 | QMYSRUPFMAKXFQ-UHFFFAOYSA-N | O=C1C2=C(C(=O)c3cc4ccccc4cc31)C(OC1CCCCO1)CCC2 |
NS(=O)(=O)c1ccc(N2C(=O)CC(c3ccccc3)C2=O)c(Cl)c1 | 1 | JUIHCCIFJCSFON-UHFFFAOYSA-N | O=C1CC(c2ccccc2)C(=O)N1c1ccccc1 |
CN1CCC(=C2c3ccccc3C(O)c3ccccc32)CC1 | 1 | HLBRHTFSMMEHPK-UHFFFAOYSA-N | c1ccc2c(c1)Cc1ccccc1C2=C1CCNCC1 |
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3CCCC4)CSC12)c1csc(N)n1 | 0 | YWKJNRNSJKEFMK-UHFFFAOYSA-O | N=C(C(=O)NC1C(=O)N2C=C(C[n+]3cccc4c3CCCC4)CSC12)c1cscn1 |
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O | 0 | VJJPUSNTGOMMGY-HVGXLMFGSA-N | O=C1OC[C@H]2[C@H]1[C@H](c1ccccc1)c1cc3c(cc1[C@H]2O[C@H]1CC[C@@H]2OCOC[C@H]2O1)OCO3 |
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O | 0 | VJJPUSNTGOMMGY-MRVIYFEKSA-N | O=C1OC[C@H]2[C@H]1[C@H](c1ccccc1)c1cc3c(cc1[C@H]2O[C@H]1CC[C@@H]2OCOC[C@H]2O1)OCO3 |
O=C1OCCN1/N=C\c1ccc([N+](=O)[O-])o1 | 0 | PLHJDBGFXBMTGZ-UITAMQMPSA-N | O=C1OCCN1/N=C\c1ccco1 |
Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 | 1 | SQOCEMCKYDVLMM-UHFFFAOYSA-N | O=C(c1ccccc1-n1nccn1)N1CC2CN(c3ncccn3)CC2C1 |
COc1cc(C(=O)N2CCCCCCC2)cc(OC)c1OC | 1 | WZSDNEJJUSYNSG-UHFFFAOYSA-N | O=C(c1ccccc1)N1CCCCCCC1 |
O=C(NCCCCN1CCC(Oc2cccc(C(F)(F)F)c2)CC1)c1ccnc2ccccc12 | 1 | RSLUMCXQBHGNFM-UHFFFAOYSA-N | O=C(NCCCCN1CCC(Oc2ccccc2)CC1)c1ccnc2ccccc12 |
CC(C)C[C@@H](OC(=O)c1ccco1)C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O | 0 | FRUAVHAXMXYUGM-IATRGZMQSA-N | O=C(COC(=O)c1ccco1)N[C@H]1C(=O)N2CCS[C@@H]12 |
CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(C(N)=O)C(C)C | 0 | UMPPNLOXQBBGTG-UHFFFAOYSA-N | O=C(CCc1ccccc1)NCC(=O)NCC(=O)NCCc1ccccc1 |
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O | 0 | UMPPNLOXQBBGTG-HGAHBTBJSA-N | O=C(CCc1ccccc1)NCC(=O)NCC(=O)NCCc1ccccc1 |
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O | 0 | UMPPNLOXQBBGTG-RTRGAHGLSA-N | O=C(CCc1ccccc1)NCC(=O)NCC(=O)NCCc1ccccc1 |
Clc1ccc(C2C3CCC(C3)C23CCC(N2CCOCC2)=N3)cc1 | 1 | KIYTZWUWLDEAMW-UHFFFAOYSA-N | c1ccc(C2C3CCC(C3)C23CCC(N2CCOCC2)=N3)cc1 |
C[C@H]1O[C@H](O[C@H]2[C@H](O)C[C@H](O[C@H]3[C@H](O)C[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@H]6[C@H]5C[C@H](O)[C@@]5(C)[C@H](C7=CC(=O)OC7)CC[C@@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 0 | LTMHDMANZUZIPE-WVQSQAEHSA-N | O=C1C=C([C@@H]2CCC3C2CC[C@H]2C4CC[C@H](O[C@@H]5CC[C@H](O[C@H]6CC[C@H](O[C@@H]7CCCCO7)CO6)CO5)C[C@@H]4CC[C@H]32)CO1 |
CCCN1CC(CSC)CC2c3cccc4[nH]cc(c34)CC21 | 1 | YEHCICAEULNIGD-UHFFFAOYSA-N | c1cc2c3c(c[nH]c3c1)CC1NCCCC21 |
C=CCN1CC(C(=O)N(CCCN(C)C)C(=O)NCC)CC2c3cccc4[nH]cc(c34)CC21 | 1 | KORNTPPJEAJQIU-UHFFFAOYSA-N | c1cc2c3c(c[nH]c3c1)CC1NCCCC21 |
CCN(CC)S(=O)(=O)NC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1 | 1 | YHEIHLVIKSTGJE-UHFFFAOYSA-N | c1cc2c3c(c[nH]c3c1)CC1NCCCC21 |
CN1CC(NS(=O)(=O)N(C)C)CC2c3cccc4c3c(cn4C)CC21 | 1 | JLVHTNZNKOSCNB-UHFFFAOYSA-N | c1cc2c3c(c[nH]c3c1)CC1NCCCC21 |
CCN(CC)C(=O)NC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1 | 1 | JOAHPSVPXZTVEP-UHFFFAOYSA-N | c1cc2c3c(c[nH]c3c1)CC1NCCCC21 |
CN1CC(CC#N)CC2c3cccc4[nH]cc(c34)CC21 | 1 | LBMFWYCMCHRLBU-UHFFFAOYSA-N | c1cc2c3c(c[nH]c3c1)CC1NCCCC21 |
CC1(C)S[C@@H]2C(NC(=O)[C@H](NC(=O)c3c[nH]c4cccnc4c3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O | 0 | XMQVYNAURODYCQ-YSDJCIHPSA-N | O=C(N[C@@H](C(=O)NC1C(=O)N2CCS[C@H]12)c1ccccc1)c1c[nH]c2cccnc2c1=O |
O=C(C[S+]([O-])Cc1ccco1)NC/C=C/COc1cc(CN2CCCCC2)ccn1 | 0 | KMZQAVXSMUKBPD-GORDUTHDSA-N | O=C(C[SH+]Cc1ccco1)NC/C=C/COc1cc(CN2CCCCC2)ccn1 |
CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3c(-c4ccccc4Cl)noc3C)C2SC1 | 0 | OCLRGULJISNUQS-UHFFFAOYSA-N | O=C(NC1C(=O)N2C=CCSC12)c1conc1-c1ccccc1 |
CC1(C)S[C@@H]2[C@@H](N3C(=O)C(c4ccc(O)cc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O | 0 | MFSKHDSIPVDCDE-CMNLQMMWSA-N | O=C1[C@H](N2CNC(c3ccccc3)C2=O)[C@H]2SCCN12 |
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2[nH]cnc2C1CN1CCCC1 | 0 | CJLJXCDVYJKDTR-UHFFFAOYSA-N | O=C(Cc1ccccc1)N1CCc2[nH]cnc2C1CN1CCCC1 |
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2[nH]cnc2C1CN1CCC(O)C1 | 0 | IEANSZPCUCEGTM-UHFFFAOYSA-N | O=C(Cc1ccccc1)N1CCc2[nH]cnc2C1CN1CCCC1 |
Cl/C(=C\n1cncn1)c1ccc(Cl)cc1Cl | 1 | XGLHZTBDUXXHOM-WMZJFQQLSA-N | C(=Cn1cncn1)c1ccccc1 |
Cl/C(=C/n1cncn1)c1ccc(Cl)cc1Cl | 1 | XGLHZTBDUXXHOM-ONNFQVAWSA-N | C(=Cn1cncn1)c1ccccc1 |
ClC(=Cn1cncn1)c1ccc(Cl)cc1Cl | 1 | XGLHZTBDUXXHOM-UHFFFAOYSA-N | C(=Cn1cncn1)c1ccccc1 |
ON1CC(=NCC2CC2)Nc2ccc(Cl)cc2C1c1ccccc1 | 1 | GEHGFDXCTWZENE-UHFFFAOYSA-N | c1ccc(C2NCC(=NCC3CC3)Nc3ccccc32)cc1 |
COc1cc2c(c(CN[C@@H]3CCCN[C@H]3c3ccccc3)c1)OCC2 | 1 | ZZYXQLUAWYPDEQ-UXHICEINSA-N | c1ccc([C@@H]2NCCC[C@H]2NCc2cccc3c2OCC3)cc1 |
C=c1c(N)c(O)c2c(c1O)N1CC3NC3C1(OC)C=2COC(N)=O | 0 | WOJBAMBWWYIQHQ-UHFFFAOYSA-N | C=c1ccc2c(c1)N1CC3NC3C1C=2 |
Fc1ccc(Cn2c([C@H]3CNCCS3)nc3ccccc32)cc1 | 1 | SWFSQSZMVIJILA-QGZVFWFLSA-N | c1ccc(Cn2c([C@H]3CNCCS3)nc3ccccc32)cc1 |
CC1(C)S[C@H]2C(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-ZZMFHZGQSA-N | O=C(N[C@H](C(=O)NC1C(=O)N2CCS[C@@H]12)c1ccccc1)c1ccc(-c2ccccc2)[nH]c1=O |
S=C1NCC[C@@H](COc2ccccc2)O1 | 1 | NIPRGEWHJUTVQK-JTQLQIEISA-N | S=C1NCC[C@@H](COc2ccccc2)O1 |
C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 | 0 | CYXKNKQEMFBLER-UHFFFAOYSA-N | C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 |
Cc1ccc(S(=O)(=O)[C@H]2[C@H](C(N)=S)[C@@H]2c2ccccc2)cc1 | 1 | NFAJUOPBDPYOSC-ARFHVFGLSA-N | O=S(=O)(c1ccccc1)[C@H]1C[C@@H]1c1ccccc1 |
CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(OC)cc2)[C@H]1S(=O)(=O)c1ccccc1 | 0 | AYXRSYVHBPGNIT-RTBURBONSA-N | O=S(=O)(c1ccccc1)[C@H]1C[C@@H]1c1ccccc1 |
COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)C2(CN)CN)cc1 | 1 | LVMNPCOMZITOEE-IAGOWNOFSA-N | O=S(=O)(c1ccccc1)[C@H]1C[C@@H]1c1ccccc1 |
COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@]2(CO)C(=O)O)cc1 | 0 | FQVVFNIRUDSZMG-NUJGCVRESA-N | O=S(=O)(c1ccccc1)[C@H]1C[C@@H]1c1ccccc1 |
COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@]2(N)CN)cc1 | 0 | ZOWPSFGVHIFVRO-BRWVUGGUSA-N | O=S(=O)(c1ccccc1)[C@H]1C[C@@H]1c1ccccc1 |
COc1ccc([C@H]2[C@@H](C#N)[C@@H]2S(=O)(=O)c2ccc(Cl)cc2)cc1 | 0 | BESUSWDQCYIADA-IKGGRYGDSA-N | O=S(=O)(c1ccccc1)[C@H]1C[C@@H]1c1ccccc1 |
COc1ccc([C@H]2[C@H](C#N)[C@@H]2S(=O)(=O)c2ccc(C)cc2)cc1 | 1 | OXOYUCWPLXEMDI-BZSNNMDCSA-N | O=S(=O)(c1ccccc1)[C@H]1C[C@@H]1c1ccccc1 |
COc1ccc([C@H]2[C@H](CO)[C@@H]2S(=O)(=O)c2ccc(Cl)cc2)cc1 | 0 | QEQNUFKEXGJFCJ-ULQDDVLXSA-N | O=S(=O)(c1ccccc1)[C@H]1C[C@@H]1c1ccccc1 |
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccccc3)C2(CN)CN)cc1 | 1 | PDCYAMKYUIFTQG-IAGOWNOFSA-N | O=S(=O)(c1ccccc1)[C@H]1C[C@@H]1c1ccccc1 |
Cc1ccc(S(=O)(=O)[C@H]2[C@H](C=O)[C@@H]2c2ccccc2)cc1 | 0 | YBCNNWKCHORVCA-IKGGRYGDSA-N | O=S(=O)(c1ccccc1)[C@H]1C[C@@H]1c1ccccc1 |
Cc1ccc(S(=O)(=O)[C@H]2[C@H](CN)[C@@H]2c2ccccc2)cc1 | 1 | XDKJNKPOHFAFHI-IKGGRYGDSA-N | O=S(=O)(c1ccccc1)[C@H]1C[C@@H]1c1ccccc1 |
Fc1ccc([C@@H]2CCNCC2COc2ccc3c(c2)OCO3)cc1 | 1 | AHOUBRCZNHFOSL-JRZJBTRGSA-N | c1ccc([C@@H]2CCNCC2COc2ccc3c(c2)OCO3)cc1 |
Oc1ccc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(O)c2)cc1O | 0 | OXLZNBCNGJWPRV-UHFFFAOYSA-N | c1ccc(CCNCCCCCCNCCc2ccccc2)cc1 |
COC1/C=C\OC2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | 0 | NZCRJKRKKOLAOJ-VXTOCXBKSA-N | O=C1/C=C\C=C/CCCCCCCC/C=C\OC2Oc3ccc4cc(c5c(nc6ccccn65)c4c3C2=O)N1 |
CN1CCN(CCCN2c3ccccc3Sc3cccc(C(F)(F)F)c32)CC1 | 1 | MGVHKJVFDBNLAZ-UHFFFAOYSA-N | c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1 |
CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | 1 | WIKYUJGCLQQFNW-UHFFFAOYSA-N | c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1 |
CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2 | 1 | XCTYLCDETUVOIP-UHFFFAOYSA-N | c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1 |
C[C@@H](CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21 | 1 | MSYUMPGNGDNTIQ-FQEVSTJZSA-N | c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1 |
CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2 | 1 | DVLBYTMYSMAKHP-UHFFFAOYSA-N | c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1 |
CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2 | 1 | XZSMZRXAEFNJCU-UHFFFAOYSA-N | c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1 |
CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 1 | LRWSFOSWNAQHHW-UHFFFAOYSA-N | c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1 |
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | 1 | RGCVKNLCSQQDEP-UHFFFAOYSA-N | c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1 |
CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | 1 | AIUHRQHVWSUTGJ-UHFFFAOYSA-N | c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1 |
CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1 | 1 | VZYCZNZBPPHOFY-UHFFFAOYSA-N | c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1 |
CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 1 | ZEWQUBUPAILYHI-UHFFFAOYSA-N | c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1 |
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 1 | PLDUPXSUYLZYBN-UHFFFAOYSA-N | c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1 |
CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2 | 1 | WNTYBHLDCKXEOT-UHFFFAOYSA-N | c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1 |
CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O | 1 | WVYWSPZQGQMPKW-UHFFFAOYSA-N | c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1 |
CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21 | 1 | MSYUMPGNGDNTIQ-UHFFFAOYSA-N | c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1 |
CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1 | 1 | WEYVCQFUGFRXOM-UHFFFAOYSA-N | c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1 |
CC(=O)c1ccc2c(c1)Sc1ccccc1N2CCCN1CCN(CCO)CC1 | 1 | FVHDZPDLOWZOOV-UHFFFAOYSA-N | c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1 |
CC(=O)O[C@@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@H]2[C@@]12CO2 | 1 | PHHROXLDZHUIGO-KXIGMZGYSA-N | C1=C[C@H]2CC[C@]3(CO3)[C@@H]2CO1 |
C=CCSCC(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+] | 0 | FSWBZIFHYODUAB-UHFFFAOYSA-M | O=C1CC2SCCN12 |
CC1(C)SC2C(NC(=O)CCCC(N)C(=O)O)C(=O)N2C1C(=O)O | 0 | MIFYHUACUWQUKT-UHFFFAOYSA-N | O=C1CC2SCCN12 |
C=CCSCC(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O | 0 | QULKGELYPOJSLP-UHFFFAOYSA-N | O=C1CC2SCCN12 |
CC(C)n1c(=O)c2c(-c3noc(C4CC4)n3)ncn2c2ccccc21 | 1 | ZGEGOFCLSWVVKG-UHFFFAOYSA-N | O=c1[nH]c2ccccc2n2cnc(-c3noc(C4CC4)n3)c12 |
CC1(C)S[C@@H]2[C@H](NC(=O)CSc3ccccc3)C(=O)N2[C@H]1C(=O)O | 0 | VEAPUAUNTSIGKZ-MBNYWOFBSA-N | O=C(CSc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12 |
CNC(=O)O[C@@H]1OC(=O)C2(C)C3C=CC(C3)[C@H]12 | 1 | MXOODDWXGVXURP-UTQCLQJWSA-N | O=C1OC[C@H]2C3C=CC(C3)C12 |
CCN=C(NC#N)NCCSCc1ncccc1Br | 0 | QSVQYESUCVTVDQ-UHFFFAOYSA-N | c1ccncc1 |
CCc1cc(C(N)=S)ccn1 | 1 | AEOCXXJPGCBFJA-UHFFFAOYSA-N | c1ccncc1 |
CCN(CC)C(=O)c1cccnc1 | 1 | NCYVXEGFNDZQCU-UHFFFAOYSA-N | c1ccncc1 |
CCNCc1c(CSC)cnc(C)c1O | 1 | VGWRNXUFWFDSCH-UHFFFAOYSA-N | c1ccncc1 |
CC(C)NNC(=O)c1ccncc1 | 1 | NYMGNSNKLVNMIA-UHFFFAOYSA-N | c1ccncc1 |
CN(C)CCc1ccccn1 | 1 | FXHJGPDCPMCUKW-UHFFFAOYSA-N | c1ccncc1 |
NC(=O)c1cccnc1 | 1 | DFPAKSUCGFBDDF-UHFFFAOYSA-N | c1ccncc1 |
CNCCc1ccccn1 | 1 | UUQMNUMQCIQDMZ-UHFFFAOYSA-N | c1ccncc1 |
NNC(=O)c1ccncc1 | 1 | QRXWMOHMRWLFEY-UHFFFAOYSA-N | c1ccncc1 |
O=C(NCCO[N+](=O)[O-])c1cccnc1 | 1 | LBHIOVVIQHSOQN-UHFFFAOYSA-N | c1ccncc1 |
O=C(O)c1cccnc1 | 1 | PVNIIMVLHYAWGP-UHFFFAOYSA-N | c1ccncc1 |
CCCc1cc(C(N)=S)ccn1 | 1 | VRDIULHPQTYCLN-UHFFFAOYSA-N | c1ccncc1 |
CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)n1 | 1 | VQDBNKDJNJQRDG-LLVKDONJSA-N | c1ccncc1 |
O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O | 0 | IIDJRNMFWXDHID-UHFFFAOYSA-N | c1ccncc1 |
Cc1ncc(COC(=O)CCC(=O)OCCN(C)C)c(CO)c1O | 1 | KTOAWCPDBUCJED-UHFFFAOYSA-N | c1ccncc1 |
OCc1cccnc1 | 0 | MVQVNTPHUGQQHK-UHFFFAOYSA-N | c1ccncc1 |
CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)n1 | 0 | VQDBNKDJNJQRDG-NSHDSACASA-N | c1ccncc1 |
Nc1nc(OC(C(F)(F)F)C(F)(F)F)ccc1[N+](=O)[O-] | 0 | VSVSEUVKLMVSOP-UHFFFAOYSA-N | c1ccncc1 |
Cc1cc(Br)cnc1NC(=O)C(C)(C)C | 0 | DJAJPKVIGCOGCY-UHFFFAOYSA-N | c1ccncc1 |
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