p1
stringlengths 8
252
| p2
stringlengths 8
204
| similarity
float64 0.02
0.99
|
|---|---|---|
C=CCNC(=S)Nc1cccnc1Cl | O=C(Nc1ccccc1-c1ccccc1)[C@H]1COCC(=O)N1Cc1ccccc1 | 0.306351 |
C[C@@H](Cc1cccs1)C(=O)N1CCC(c2nc(O)cc(-c3ccccn3)n2)CC1 | Cc1c([C@@H](C)O)nnn1-c1nonc1N | 0.501087 |
O=C([C@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2O1)N1CCOCC1 | CCC1=NO[C@H](CNC(=O)c2cc(CC(C)C)nc(N)n2)C1 | 0.541485 |
CCOc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cc1nc[nH]c1-c1c(-c2ccccc2)ncn1Cc1cnn(-c2ccccc2)c1 | 0.385556 |
CC(C)[C@@H]1CO[C@@]23CCN(Cc4ccc(C(C)(C)C)cc4)[C@@H]2CC(=O)N13 | C[C@H](NCc1nnc(-c2cccs2)o1)[C@H]1CCCO1 | 0.528162 |
CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)N1c3ccccc3C=C[C@H]21 | C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)c1ccc2c(c1)CCC2 | 0.546748 |
Cc1ccc(N2C(=O)C[C@]3(CC3(c3ccccc3)c3ccccc3)C2=O)cc1 | Cc1nnc(Oc2ccc(C#N)cc2)c2ccccc12 | 0.433598 |
Cc1ccc([C@H](C)C(=O)NCCn2ncc(-c3ccc(F)cc3)c2-c2nccn2C)cc1 | COc1ccccc1NC(=O)CN1CC[C@H](CN)C1 | 0.360491 |
O=S(=O)(NCCCn1nc(C(F)(F)F)cc1C1CC1)c1cccc2cccnc12 | C[C@H](Oc1ccccc1Br)C(=O)N1CCC[C@@H](N)C1 | 0.366404 |
CCN1CCC[C@@](C)(C(=O)NCCCc2cnn(C)c2)C1 | CCOCCCNC(=S)Nc1c(F)cccc1F | 0.239016 |
Cc1nc(NCCC(=O)N2CCOCC2)c2c(C)csc2n1 | Cc1nc(N(C)C)sc1C(=O)N(C1CC1)[C@H](C)c1ccco1 | 0.576236 |
C[C@@H]1CN(Cc2ccccc2)c2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2C1 | Nc1nnc(CCS(=O)(=O)c2ccc(Br)cc2)s1 | 0.39605 |
CC(=O)N[C@H](CC1CCC1)C(=O)NCc1nc(C(C)(C)C)n[nH]1 | COc1ccc(Cc2noc(CN3CCc4c([nH]c5ccccc45)[C@H]3C(C)C)n2)cc1OC | 0.451411 |
COc1ccc(CN[C@H]2CCN(C(C)=O)C[C@@H]2C)cc1C#N | O=C(N[C@H]1CCS(=O)(=O)C1)c1cc(-c2ccccc2Cl)[nH]n1 | 0.380542 |
COc1ccc(C(=O)N2CCCN(C(=O)Cc3ccccn3)CC2)cc1S(=O)(=O)N(C)C | CC(C)C(=O)NC[C@@H]1CCCN([C@@H]2CCc3c(Cl)cc(Cl)cc32)C1 | 0.541524 |
COc1ccccc1[C@@H]1/C(=C(\O)c2ccco2)C(=O)C(=O)N1CCCN1CCOCC1 | C=CC(=O)N[C@@H]1c2ccccc2C[C@H]1NC(=O)CN1CCCCCCC1=O | 0.605505 |
CCOC(=O)C1=C(CN2CCC(C(N)=O)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 | Cc1cc(NC(=O)N2CC[C@H](Cc3ccccc3)C2)c(C#N)cc1N(C)C | 0.510707 |
COCc1cc(=O)[nH]c([C@H]2CCCN(Cc3ccncc3)C2)n1 | CN(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)CCc1ccccc1 | 0.383033 |
COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2cccn2C)N2CCN(C)CC2)c1 | CC(C)N1CCc2c(sc(NC(=O)c3cccc(Oc4ccccc4)c3)c2C(N)=O)C1 | 0.658137 |
CC(C)C[C@H](CO)NC(=O)NCCN1CCCC[C@H]1C | CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OCC)c(O)c([N+](=O)[O-])c1 | 0.250774 |
C[C@H]1C[C@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)C1 | COc1cccc(-c2ccc3ccc(-n4ccc(C(=O)N(C)C)n4)n3c2)c1 | 0.456354 |
Cn1c(=O)c2c(nc(Cl)n2Cc2nc(-c3cccs3)no2)n(C)c1=O | Cc1nc(C)n(CCCNC(=O)Nc2cc(-c3cccnc3)nn2C)n1 | 0.640369 |
CCn1nccc1[C@@H]1OCC[C@H]1CNc1nccn(CC)c1=O | CCOC(=O)c1[nH]c2ccc(O)cc2c1C(=O)c1ccccc1 | 0.613707 |
C[C@H](NC(=O)c1ccoc1)C(=O)N1C[C@@H]2OCCN(Cc3ccccc3)[C@@H]2C1 | COc1ccc(NC(=O)[C@@H]2CCCN(Cc3nc(-c4cccs4)no3)C2)cc1Cl | 0.547009 |
Cc1cc(C)nc(Nc2nccnc2[C@H]2CCCN(C(=O)/C=C/CN(C)C)C2)n1 | Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)c1 | 0.56391 |
CN(Cc1cc2cc(F)ccc2[nH]1)c1cc([C@H]2C[C@@H](N)C2)nc(N)n1 | O=C1CCc2cc(C(=O)NCCc3cn4ccccc4n3)ccc2N1 | 0.558856 |
CCOC(=O)C1=C(N)Oc2[nH]nc(C)c2[C@@]12C(=O)N1c3c(cc(C)cc32)[C@@H](C)CC1(C)C | O=Cc1cc(Br)c(Cl)cc1[N+](=O)[O-] | 0.418217 |
COC(=O)c1c(N[C@@H](NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)sc2c1CCC2 | Cc1nccc(C(=O)NCCOc2ccc3ccccc3c2)n1 | 0.406048 |
O=C(O)c1cc2c(c(S(=O)(=O)N3CCN(CC4CC4)CC3)c1)CCC2 | O=C(O)[C@@H]1N(C(=O)c2ccc3ncccc3c2)CC12CCCC2 | 0.532311 |
O=C1NCCN(C(=O)CCOc2ccccc2)[C@@H]1c1cccs1 | O=C(C1CCN(c2ccc3nccnc3n2)CC1)N1CCc2ccccc2C1 | 0.570321 |
C[C@H]1CN(CCNc2ccc(S(=O)(=O)C(F)F)cc2)C[C@H](C)O1 | COC(=O)c1ccccc1-c1ccc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)o1 | 0.370737 |
CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccccn1 | O=C(NC1CCCC1)N[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 | 0.483804 |
COc1ccccc1OCC(=O)N1CCC[C@@H](c2nc3ccccc3cc2C(N)=O)C1 | CCNC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O | 0.700104 |
CO[C@@]1(C)C[C@@H](Nc2ccccc2S(C)(=O)=O)C1(C)C | C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)NCCc2c[nH]c3ccccc23)C1=O | 0.516264 |
Cc1cn2ccc(C(=O)N3C[C@@H](C)O[C@@]4(CCOC4)C3)cc2n1 | CNC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCN(C(=O)OC)C2 | 0.625767 |
O=[N+]([O-])c1ccc(COc2ccc(/C=C\c3nc(O)c([N+](=O)[O-])c(O)n3)cc2)cc1 | C=CCNC(=O)c1ccc2[nH]nnc2c1 | 0.324713 |
CC(=O)c1cccc(S(=O)(=O)N(C)[C@@H](c2ccc(Cl)cc2)c2nccn2C)c1 | O=S(=O)(CCC1CCCCC1)NCc1nnc2n1CCCC2 | 0.47207 |
CCOC(=O)C1=C(CN(Cc2ccccc2)C(C)C)NC(=O)NC1 | O=C(C1CCOCC1)N1CCc2ncc(CN3CCCCC3)n2CC1 | 0.489043 |
COc1ccc(CCN2C(=O)/C(=C\c3ccc(OCC(N)=O)c(OC)c3)SC2=S)cc1OC | CCc1cccc(NC(=O)COc2cc(C)nc(N3CCN(c4ccccc4)CC3)n2)c1 | 0.5 |
Cc1cccc(N2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)c1 | Cc1ccc(-c2nnc(CCC(=O)Nc3nnc(C)s3)o2)cc1 | 0.438424 |
CS(=O)(=O)CC[C@@H](C(=O)OCc1cccc([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O | CC(C)c1cc(C(=O)N2[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]2C)no1 | 0.507345 |
Cc1ccc(C(C)C)c(OCCCN2CCC[C@H](C)C2)c1 | Fc1ccc(-c2cc3c(Cl)nccn3n2)cc1 | 0.258191 |
C=C1CCCN(C(=O)[C@H]2CC=CCC2)C1 | N#Cc1ccc(SC(F)(F)C(F)(F)F)c(F)c1 | 0.210069 |
Cc1cc(N[C@@H]2CCN(C(C)C)C2=O)nc(-c2cccnc2)n1 | CC(C)Cc1nc2oc3c(Cl)ncnc3c2c2c1CCC2 | 0.592631 |
COC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccccc1 | O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ccc(F)cc2)CC1 | 0.38546 |
C#CCN(C(=O)c1ccc(CS(C)(=O)=O)o1)C1CCCCC1 | Cc1cc(C(CC(=O)O)(CC(=O)O)c2cc(C)c(O)c(C)c2)cc(C)c1O | 0.339263 |
O=C(CN1CCN(CC(F)(F)F)CC1)N[C@@H]1CCCc2ccccc21 | c1ccc(-n2nnnc2Sc2ncnc3c4c(sc23)CCCC4)cc1 | 0.437956 |
COc1ccc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC(C)C)cc2)cc1 | Cc1ccnc(N2CCC[C@@H](c3nc(=N)n(C)[nH]3)C2)c1[N+](=O)[O-] | 0.416216 |
O=C(NCc1ccc2c(c1)OCO2)N1CCN(c2nccs2)CC1 | N[C@@H]1CCN(Cc2ccccc2OCCCN2CCCCC2)C1 | 0.426112 |
CN(C)C(=O)N1CCC(C(=O)N2CCC[C@@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)CC1 | O=C1C[C@H](Cc2ccc(Cl)cc2)C(=O)N1C1CCCCC1 | 0.52028 |
CC(C)c1nsc(N2CC(n3nccn3)C2)n1 | O=C(CCN1Cc2ccccc2C1=O)N[C@@H]1COCC[C@@H]1OCC1CC1 | 0.371501 |
COC(=O)Cc1ccccc1NC(=O)c1cnn(-c2cc(C)ccc2C)c1C | Cc1ccc(N2CCCN(C(=O)[C@H](C)OC[C@@H]3CCCO3)CC2)nn1 | 0.52 |
CCN(CC)S(=O)(=O)c1nnc(NC(=O)COc2ccccc2C)s1 | C[C@@H](c1ccccn1)N(C)c1ncnc2c1nnn2C | 0.519871 |
CCc1ccc(NC(=O)CSC)cc1[N+](=O)[O-] | COc1ccc(OC)c([C@H]2CCN(C(=O)c3cnc(SC)nc3)C2)c1 | 0.363171 |
CCc1cccc(C)c1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 | O=C(COc1ccc(Br)cc1)NC(=S)Nc1cccc([N+](=O)[O-])c1 | 0.429448 |
CN1/C(=C\C(=O)c2cc([N+](=O)[O-])ccc2Cl)C(C)(C)c2ccccc21 | CC(C)(C)OC(=O)NC[C@H]1CCC[C@@H]1NC(=O)c1ccco1 | 0.414254 |
C[C@@H]1c2ccccc2O[C@@H]1C(=O)N1CCC[C@@H]1c1noc(C2CC2)n1 | O=S1(=O)CCN(Cc2ncc(-c3ccccc3F)o2)CC1 | 0.513713 |
Cc1cn([C@@H]2C[C@@H]3OC[C@H]3O2)c(=O)[nH]c1=O | CC(=O)c1ccc(C(=O)N2CCc3ccccc32)s1 | 0.516866 |
CCc1ccc(C2=NN(C(=O)c3ccncc3)[C@](O)(C(F)(F)F)C2)cc1 | CNC(=O)c1ccc(NC(=O)c2ccc(CCC(C)(C)O)cc2)c(C)c1 | 0.477816 |
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(C)cc2)cc1 | Cn1nc(-c2ccccc2)c2c1CCN(C(=O)[C@@H]1CC(=O)OC13CCCCC3)CC2 | 0.70404 |
O=C(NC1(C(=O)O)CCCCC1)c1ccoc1 | Cc1n[nH]cc1S(=O)(=O)N1C[C@@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2C1 | 0.413793 |
O=C(NC(=S)Nc1ccccc1OC(F)F)c1ccccc1 | CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H]3CCCc4ccccc43)c(C)c2)cc1 | 0.432727 |
O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1cc(-c2ccco2)[nH]n1 | Cc1cccc(N2CCc3ncnc(N4CCN(C)CC4)c3CC2)n1 | 0.512848 |
C[C@@H]1CN(Cc2ccccn2)[C@@H]1c1ccccc1 | CC(C)c1ccc(COc2cc(Br)cnc2C=O)cc1[N+](=O)[O-] | 0.405229 |
C[C@@H]1C[C@@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)CCO1 | C[C@H]1Oc2ccccc2N(CCC(=O)OCc2ccccn2)C1=O | 0.487119 |
COC(=O)CN(CC(C)C)c1ccnc(C(C)(C)C)n1 | Cc1cc(C#N)c(N2C[C@@H](CN(C)CCO)[C@@H](CO)C2)nc1C | 0.468869 |
Cc1cc(-n2c(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)nc3ccsc3c2=O)ccc1F | O=C1OC2(CCN(C[C@@H]3CCCO3)CC2)CN1CCc1ccccc1 | 0.502179 |
O=C(c1ncccc1O)N1CCC[C@H](c2nccn2Cc2ccccc2)C1 | CCN(Cc1ccccc1)C(=O)CCc1nc(-c2ccc(Cl)cc2)no1 | 0.488713 |
Cc1nc(O)cc([C@@H]2CN(C3CCN(S(C)(=O)=O)CC3)CCO2)n1 | COc1ccc(O)c(C(=O)O[C@@H](C)C(=O)Nc2ccccc2OC)c1 | 0.449942 |
O=C1CCCC2=C1[C@H](c1ccc(C(=O)O)cc1)c1c([nH]n(-c3ccccc3)c1=O)N2 | CCOc1ccccc1NCC(=O)NCCc1ccc(OC)c(OC)c1 | 0.434959 |
COCCNC(=O)[C@H]1CCCc2ccccc21 | COC(=O)c1ccc(C)c(NC(=O)/C=C/c2ccc(OC)c(OC)c2OC)c1 | 0.389031 |
CCCn1c(S[C@@H](C)C(=O)Nc2c(C)cccc2C)nnc1-c1cccnc1 | NC(=O)CCn1ccc(N[C@@H]2CCC[C@@H](C3CC3)C2)n1 | 0.389462 |
O=C(O)Cn1cc(CCN2CC[C@@]3(CCc4ccccc4O3)C2)nn1 | Cc1nn(-c2ccc(C(=O)O[C@H](C)C(=O)N(C)C)cc2)c(C)c1Cl | 0.503991 |
CCc1ccnc(C(=O)NC[C@@H]2CCC[C@]23NC(=O)NC3=O)c1 | Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCC(N(C)C)CC1 | 0.569399 |
COC(=O)c1[nH]c2ccccc2c1B1OC(C)(C)C(C)(C)O1 | Cc1cc(S(=O)(=O)N2CCC[C@H](N(C)C(=O)OC(C)(C)C)C2)c(C)s1 | 0.585209 |
COc1ccccc1[C@H](CNC(=O)c1ccccc1OCc1ccc(F)cc1)N(C)C | Cc1nc(C(=O)NCc2ccc3c(c2)OCCCO3)cs1 | 0.460235 |
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CCNC(=O)c2ccc(F)cc2F)c1 | CNC(=O)CSCc1cc(-c2c(OC)ccc3ccccc23)no1 | 0.429392 |
CC(C)OCCCC(=O)N1C[C@@H]2CCCC[C@@]21c1ccccc1 | O=C(O)CNC(=O)c1ccc(NC(=O)c2ccc3[nH]ccc3c2)cc1 | 0.430303 |
COc1ncccc1CN1Cc2ccnn2[C@@H](C(=O)N2CC(F)(F)C2)C1 | Cc1nnc(N[C@H]2CC(=O)N(Cc3ccccc3)C2)c2ccccc12 | 0.598281 |
O=C(NC[C@H]1C[C@@H](O)CN1Cc1ccccc1)C1(c2ccc(F)cc2)CCCC1 | CN(C)C(=O)C[C@@H](O)c1cc2n(n1)CCN(Cc1c(F)cccc1F)C2 | 0.564302 |
CCOC(=O)c1ccccc1NC(=O)CSc1cccc[n+]1[O-] | Cc1ccc(NC(=O)CCN2CCSCC2)cc1F | 0.350649 |
COCCN1CCN(C(=O)NCCc2cnn(C)c2)CC1 | CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnnn2-c2ccccc2)cc1 | 0.267457 |
COc1cccc(N2CCN([C@@H]3CCOC3)CC2=O)c1 | Cc1oc2ccccc2c1CCNC(=O)N1CCC[C@@]2(CCS(=O)(=O)C2)C1 | 0.449292 |
COc1ccc(C(=O)N2CCC[C@@H](C(=O)c3nccn3C)C2)cc1OCCN | Cc1cccc2c1ncn1nc(C3CC3)nc21 | 0.522404 |
C[C@H]1CO[C@@H](c2cccc(Cl)c2)CN1C(=O)c1ccoc1 | O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)OCCCO2 | 0.424641 |
CC(=O)Nc1ccccc1SCC(=O)N(C)C[C@@H]1CCCN(CCO)C1 | Cc1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1 | 0.334421 |
CCN1CCN(c2cccc(N[C@H]3CCO[C@H]3C)c2)CC1 | CCOc1ccc(OCC(=O)NC[C@@H](C(C)C)N2CCOCC2)cc1 | 0.314783 |
CCOCCNC(=O)c1ccc2nc(Cl)n(C)c2c1 | CCc1ccccc1NC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 | 0.395755 |
O=C(CC1CCN(Cc2ccccc2)CC1)N1CCC[C@H](OCc2ccccn2)C1 | C[C@H](NC(=O)c1ccc(CN2C(=O)C(=O)N(C)C2=O)cc1)c1cccc2ccccc12 | 0.428571 |
O=C1/C(=C/Nc2ccccc2F)S(=O)(=O)N(Cc2ccccc2)c2ccsc21 | CCOC(=O)c1csc(C(F)(F)F)n1 | 0.361546 |
CCCCN(C)C(=O)Cn1nc(-c2ccccc2)oc1=O | CCOC(=O)N1CCN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)CC1 | 0.371134 |
CCS(=O)(=O)c1nnnn1CCn1nnnc1S(=O)(=O)CC | CN(C)C1(CNC(=O)C(C)(C)c2ccc3c(c2)OCCO3)CCOCC1 | 0.341207 |
CC[C@@H](C)c1cc(C(=O)N(C)CCN(C)C(=O)Cc2cn(C)nc2Cl)on1 | Cc1ccc(S(=O)(=O)c2nc(C)cc(C)c2S(=O)(=O)c2ccc(C)cc2)cc1 | 0.551214 |
N#Cc1ccc(-c2cccc(CNc3ccc4nnnn4n3)c2)s1 | CC(C)NC(=O)N1CCC(N2CCC[C@H](C(=O)NCc3cccnc3)C2)CC1 | 0.409877 |
CC(C)CC[C@]1(C2CCN(C(=O)Cc3cccc(Cl)c3)CC2)NC(=O)N(CCN(C)C)C1=O | Cc1cc(C)c(C(=O)N2CCC3(CC2)CNC(=O)C3)cn1 | 0.528571 |
CC1CCC2(CC1)N=C(c1ccccc1)C(=O)N2CC(=O)Nc1ccc2c(c1)OCCO2 | Cc1ccc(NC(=O)CNc2ccccc2Oc2ccccc2)cc1 | 0.378035 |
COc1ccc(OC)c(/N=C2\SCCCN2C(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)c1 | Cc1ccc2nc(C(=O)N(C)Cc3cc(-c4cccnc4)no3)cn2c1 | 0.630123 |
C[C@@H](OC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C1CC1 | CCOc1c(Br)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OC | 0.443529 |
O=C1NCCN(C(=O)CC2CCC2)[C@H]1c1ccccc1Cl | COc1ccc(-c2cc(C(=O)O)c3c(-c4ccco4)noc3n2)c(F)c1 | 0.584615 |
CCC[C@]1(CO)CN(Cc2cccnc2C)CC[C@@H]1O | Cc1cc2nc3c(=O)n(C)c(=O)nc-3[nH]c2cc1N | 0.423556 |
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