smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CO[C@@H]1CCCC[C@@]1(O)c1ncns1 | 1,955,988,919 | [C][O][C@@H1][C][C][C][C][C@@][Ring1][=Branch1][Branch1][C][O][C][=N][C][=N][S][Ring1][Branch1] |
CC(C)(C)n1cc(NC(=O)C(=O)NCCCN2CCN(Cc3ccccc3)CC2)cn1 | 448,488,075 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=N][Ring2][Ring1][O] |
CCCCCCN(C)C[C@@H]1CO[C@@H](C)CN1 | 1,897,116,463 | [C][C][C][C][C][C][N][Branch1][C][C][C][C@@H1][C][O][C@@H1][Branch1][C][C][C][N][Ring1][#Branch1] |
O=C([C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]21)N1CCC[C@H](CCNC[C@H]2CCOC2)C1 | 1,666,173,626 | [O][=C][Branch1][P][C@@H1][C@H1][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][#Branch1][Ring1][Branch2][N][C][C][C][C@H1][Branch1][N][C][C][N][C][C@H1][C][C][O][C][Ring1][Branch1][C][Ring1][#C] |
O=C(NC1CCCNCCC1)[C@@H]1CC[C@H]2C[C@H]21 | 2,248,613,022 | [O][=C][Branch1][N][N][C][C][C][C][N][C][C][C][Ring1][Branch2][C@@H1][C][C][C@H1][C][C@H1][Ring1][Ring1][Ring1][=Branch1] |
C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@](O)([C@@]2(CN)CCC(F)(F)C2)C1 | 1,921,066,284 | [C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@][Branch1][C][O][Branch2][Ring1][C][C@@][Branch1][Ring1][C][N][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch2][C][Ring2][Ring1][#Branch1] |
Cc1c(N[C@H]2COC3(C)CC2C3)ccnc1NN | 2,315,937,233 | [C][C][=C][Branch1][S][N][C@H1][C][O][C][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][Branch1][C][=C][N][=C][Ring1][#C][N][N] |
COCC1(CCN[C@H](C)CN2CCCC2)CC1 | 401,296,367 | [C][O][C][C][Branch1][S][C][C][N][C@H1][Branch1][C][C][C][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C] |
CC(C)(C)OC(=O)NC[C@@H](Oc1cccc2cccnc12)C(=O)O | 2,022,037,047 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O] |
C[C@H]1[C@@H](NC(=O)c2cc(F)ccc2F)CCN1C(=O)CCC(F)F | 1,395,842,173 | [C][C@H1][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][N][Ring1][S][C][=Branch1][C][=O][C][C][C][Branch1][C][F][F] |
CCn1ncc(OC)c1[C@@H](N)[C@](C)(O)C1CS(=O)(=O)C1 | 2,148,227,799 | [C][C][N][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][N][C@][Branch1][C][C][Branch1][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch1] |
CC(C)C[C@H](N)CCN1C(=O)[C@H]2C[C@]2(C)C1=O | 2,301,750,084 | [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][C][N][C][=Branch1][C][=O][C@H1][C][C@][Ring1][Ring1][Branch1][C][C][C][Ring1][Branch2][=O] |
CC1(C)C[C@]1(CNC(=O)N1CC[C@@H]2CC[C@@H](O)[C@@H]21)c1ccccc1 | 1,365,654,587 | [C][C][Branch1][C][C][C][C@][Ring1][Ring2][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Oc1ccc(NCc2cscn2)nn1 | 306,238,997 | [O][C][=C][C][=C][Branch1][#Branch2][N][C][C][=C][S][C][=N][Ring1][Branch1][N][=N][Ring1][=N] |
CCN(CCCNC(=O)c1cc(C)[nH]c1C)C(=O)c1cccnc1C | 1,703,703,936 | [C][C][N][Branch2][Ring1][Ring2][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][NH1][C][=Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C] |
Cc1ccc(C(=O)N[C@@H](C)[C@H](C)NC(=O)c2ccns2)cc1F | 1,404,215,308 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][S][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][F] |
CCCC(=O)N1CCC[C@H](C(=O)N(C)CCc2ccc(F)cc2)C1 | 55,372,633 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1] |
C[C@@H]1CN([C@H](CN)c2csc(Br)c2)CC2(CN(C(=O)OC(C)(C)C)C2)O1 | 2,272,938,086 | [C][C@@H1][C][N][Branch1][S][C@H1][Branch1][Ring1][C][N][C][=C][S][C][Branch1][C][Br][=C][Ring1][=Branch1][C][C][Branch2][Ring1][Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][O][Ring2][Ring1][=Branch2] |
O=C(O)[C@@]1(NC2CCCC2)CCCNCC1 | 1,976,778,184 | [O][=C][Branch1][C][O][C@@][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][C][C][N][C][C][Ring1][=N] |
CC(C)(C)OC(=O)N1CCCC[C@H]1[C@@H](O)C(=O)C1(C(F)F)CC1 | 1,901,405,355 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][Ring1][=Branch1] |
CCCC(=O)N1CCC[C@H](C)[C@H]1CNCCn1cc(Cl)cn1 | 1,732,534,518 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][N][C][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1] |
CCN(CCNC(=O)CC(N)=O)C(=O)[C@H]1CCCc2c[nH]nc21 | 1,745,295,071 | [C][C][N][Branch1][=C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C@H1][C][C][C][C][=C][NH1][N][=C][Ring1][Branch1][Ring1][=Branch2] |
O=C(C1CCC1)N1C[C@@H]2[C@@H](C1)[C@H]1C=C[C@H]2O1 | 1,526,046,316 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][C][=C][C@H1][Ring1][#Branch1][O][Ring1][Branch1] |
C[C@H](Cn1cccn1)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2cnn(C)c2Cl)C1 | 1,779,924,600 | [C][C@H1][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][O][C][C][C][C@@][Ring1][=Branch1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][Cl][C][Ring2][Ring1][Branch1] |
CC(C)NC(=O)Nc1ccc(-c2noc(CSc3nc4ccccc4s3)n2)cc1 | 761,731,847 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][O][C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] |
CN(CC1CCCC1)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1CCC1(O)CCC1 | 1,503,536,037 | [C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=N][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][N][Ring1][#C][C][C][C][Branch1][C][O][C][C][C][Ring1][Branch1] |
CNC(=O)[C@@H](C)CN(C)c1nnc(CN2CCCC2=O)n1C[C@@H](c1ccsc1)N(C)C | 1,298,992,200 | [C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][Ring1][N][C][C@@H1][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][Branch1][C][C][C] |
CC(C)NCCCC(=O)c1ccnc2ccnn12 | 2,328,380,353 | [C][C][Branch1][C][C][N][C][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1] |
Cc1cc(C(=O)N2C[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C2)cc(C)c1O | 1,971,287,871 | [C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][=C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1][O] |
C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CCN1C(=O)N[C@@H](Cc1ccccc1)c1cccs1 | 772,601,600 | [C][C@@H1][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] |
O=C1[C@@H]2CCC[C@@H]2N1[C@@]1(C(=O)O)C[C@@H]2C[C@@H]2C1 | 2,305,204,141 | [O][=C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][Ring1][#Branch1][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch2] |
CC(C)OCCCNC[C@H]1CCN(C(=O)c2c[nH]c(C#N)c2)C1 | 1,752,934,378 | [C][C][Branch1][C][C][O][C][C][C][N][C][C@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][Ring1][=C] |
N[C@H]1CCN(C[C@@H](O)c2ccccc2Cl)C1 | 1,980,557,039 | [N][C@H1][C][C][N][Branch1][#C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][#C] |
Cn1cncc1CNC[C@]1(C)CCN(C(=O)[C@H]2COC(=O)N2)C1 | 1,368,190,427 | [C][N][C][=N][C][=C][Ring1][Branch1][C][N][C][C@][Branch1][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][=C] |
C/C(=C/c1ccccc1)CNCCN1CCN(C(=O)C2CCC2)CC1 | 112,710,912 | [C][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][N] |
COc1ccc(F)cc1Cn1c(CN2CCCC2=O)nnc1N(C)CCS(C)(=O)=O | 1,748,846,656 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=N][N][=C][Ring1][N][N][Branch1][C][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] |
CCc1ncncc1[C@H](NC)c1ccoc1 | 1,984,227,605 | [C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C@H1][Branch1][Ring1][N][C][C][C][=C][O][C][=Ring1][Branch1] |
CCNCc1nc(-c2cc(Cl)ccc2Br)sc1C | 1,614,902,373 | [C][C][N][C][C][N][=C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Br][S][C][=Ring1][=N][C] |
CC(=O)N1CCN(c2ccc(NC(=O)c3cc(C)cc(Br)c3N)cc2)CC1 | 1,152,465,666 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][Br][=C][Ring1][Branch2][N][C][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2] |
C[C@H]1[C@@H](N)CCCN1c1ccncc1C#N | 399,091,299 | [C][C@H1][C@@H1][Branch1][C][N][C][C][C][N][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N] |
COC(OC)[C@H](C)N1CCC2(CCCO2)CC1 | 1,941,785,019 | [C][O][C][Branch1][Ring1][O][C][C@H1][Branch1][C][C][N][C][C][C][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][C][Ring1][#Branch2] |
O=C(NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ccccc3-n3nccn3)C[C@@H]21)[C@H]1C[C@H]1C1CC1 | 1,783,942,675 | [O][=C][Branch2][Ring2][Branch2][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][=N][Ring1][Branch1][C][C@@H1][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1][C@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1] |
COc1ccccc1[C@H](C)CC(=O)N1CCOC[C@H]1[C@H]1CCCN1C | 615,267,374 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C@H1][C][C][C][N][Ring1][Branch1][C] |
Cc1nnc([C@@]2(N)CCC[C@H](NC(=O)OC(C)(C)C)C2)n1C1CC1 | 1,949,089,404 | [C][C][=N][N][=C][Branch2][Ring1][N][C@@][Branch1][C][N][C][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][N][Ring2][Ring1][Ring2][C][C][C][Ring1][Ring1] |
C[C@H](CNC(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)N1CCc2ccccc21 | 545,332,151 | [C][C@H1][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] |
COc1ccc([C@@H]2CN(c3nccc4nsnc34)CCO2)cc1 | 2,064,076,107 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][C][N][Branch1][=C][C][=N][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1] |
O=C(Nc1ccc(Nc2c(F)cccc2F)nc1)NC1CCCCC1 | 243,510,920 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][=C][Ring1][#C][N][C][C][C][C][C][C][Ring1][=Branch1] |
O=C(c1ccc(Br)c(F)c1F)C12CCCC1CCC2 | 2,127,370,241 | [O][=C][Branch1][S][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][F][C][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][Branch2] |
FC1(CN2CCC[C@H]3CCNC[C@H]32)CCC1 | 2,245,446,364 | [F][C][Branch1][S][C][N][C][C][C][C@H1][C][C][N][C][C@H1][Ring1][=Branch1][Ring1][#Branch2][C][C][C][Ring1][#C] |
Cn1cc(CCC[C@H](O)[C@H]2CC=C[C@H](NC(=O)OC(C)(C)C)C2)cn1 | 714,170,743 | [C][N][C][=C][Branch2][Ring1][S][C][C][C][C@H1][Branch1][C][O][C@H1][C][C][=C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][C][=N][Ring2][Ring1][Branch2] |
CC[C@@H]1NC[C@]1(O[C@@H]1CC[C@H]2C[C@H]21)C(=O)O | 1,995,204,011 | [C][C][C@@H1][N][C][C@][Ring1][Ring2][Branch1][N][O][C@@H1][C][C][C@H1][C][C@H1][Ring1][Ring1][Ring1][=Branch1][C][=Branch1][C][=O][O] |
C[C@H](NCc1cccc(N)n1)C1(C)CC1 | 707,011,917 | [C][C@H1][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][Branch1][C][C][C][C][Ring1][Ring2] |
CC/C(=C\CNCCC(C)(C)CO)C(=O)O | 385,820,904 | [C][C][/C][=Branch1][#C][=C][\C][N][C][C][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][O] |
CC(C)Cc1cccc([C@]2(N)CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1 | 2,037,086,005 | [C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch2][Ring1][N][C@][Branch1][C][N][C][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][=C][Ring2][Ring1][Branch1] |
Cc1ccc(NC(=O)NCCn2nc3c(cc2=O)CCCC3)cc1C | 585,408,628 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][N][N][=C][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1][C] |
C1C[C@@H]2O[C@H](CN[C@H]3CC[C@H]4C[C@@H]3C4)C[C@@H]2O1 | 1,909,158,644 | [C][C][C@@H1][O][C@H1][Branch1][=C][C][N][C@H1][C][C][C@H1][C][C@@H1][Ring1][=Branch1][C][Ring1][Ring2][C][C@@H1][Ring1][=C][O][Ring1][P] |
C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)N[C@@H]1CC[C@H]2C[C@H]2C1 | 1,365,217,621 | [C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][C][C@H1][Ring1][Ring1][C][Ring1][#Branch1] |
Oc1ccc2nnc(-c3ccco3)n2c1 | 258,062,548 | [O][C][C][=C][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][=Ring1][=C] |
CC(C)[C@H](CN(C)C)N[C@@H](C)CCN(C)C | 390,195,401 | [C][C][Branch1][C][C][C@H1][Branch1][#Branch1][C][N][Branch1][C][C][C][N][C@@H1][Branch1][C][C][C][C][N][Branch1][C][C][C] |
COc1cc(CNC(=O)OC(C)(C)C)ccc1N[C@H]1CCN[C@@H]1C | 1,947,963,342 | [C][O][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][#C][N][C@H1][C][C][N][C@@H1][Ring1][Branch1][C] |
C=CCn1c([C@@H]2CC=NO2)nnc1N1CCO[C@H](C(C)C)C1 | 1,351,820,865 | [C][=C][C][N][C][Branch1][Branch2][C@@H1][C][C][=N][O][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2] |
CNCCN(C)C(=O)NC[C@@H]1CCC[C@H](F)C1 | 1,968,133,761 | [C][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@H1][Branch1][C][F][C][Ring1][#Branch1] |
C[C@H](N)C[C@H](OCCC(=O)O)C1[C@H]2CCC[C@H]12 | 2,299,177,754 | [C][C@H1][Branch1][C][N][C][C@H1][Branch1][=Branch2][O][C][C][C][=Branch1][C][=O][O][C][C@H1][C][C][C][C@H1][Ring1][=Branch1][Ring1][Branch1] |
CO[C@@H]1CCC[C@H]1N(C)Cc1csnn1 | 1,962,702,433 | [C][O][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][Branch1][C][C][C][C][=C][S][N][=N][Ring1][Branch1] |
COc1cc(CCNC(=O)[C@@]2(C)CCN(C(C)=O)C2)cc(OC)c1OCc1ccccc1 | 1,588,030,902 | [C][O][C][=C][C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1ccc(C2(NC(=O)Nc3ccc(Sc4nc(C)cs4)cc3C)CC2)cc1 | 521,876,771 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][S][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][Ring1][=N][C][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O] |
CN1CCCC[C@@H]1CN1CCN(C(=O)C(=O)NCc2ccccc2Cn2cccn2)CC1 | 550,640,916 | [C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring2][Ring1][Branch2] |
N[C@@H]1C[C@]12C[C@@H]2CN1CC[C@@]2(CCCN(Cc3ccccc3)C2)C1 | 2,248,126,239 | [N][C@@H1][C][C@][Ring1][Ring1][C][C@@H1][Ring1][Ring1][C][N][C][C][C@@][Branch2][Ring1][Ring1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][Ring1][P] |
CC(C)=CC(=O)N1CCOC2(CN(CC(=O)NC(N)=O)C2)C1 | 1,700,197,517 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C][C][O][C][Branch2][Ring1][Ring1][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][C][Ring1][O][C][Ring1][S] |
COCCOCCN(C)C(=O)N[C@@H](C)c1nnc(O)n1C | 1,565,376,673 | [C][O][C][C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][N][=C][Branch1][C][O][N][Ring1][=Branch1][C] |
COc1ccc(NC(=O)N[C@@H](CO)[C@@H]2CCCO2)cc1S(=O)(=O)N1CCCCC1 | 447,921,749 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] |
CC[C@H](F)CN1CC2(C[C@@H](NC(=O)CCNC(N)=O)CO2)C1 | 1,402,730,452 | [C][C][C@H1][Branch1][C][F][C][N][C][C][Branch2][Ring1][=Branch1][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][C][N][=O][C][O][Ring1][=C][C][Ring1][P] |
CCCc1c(CNC)nnn1C[C@H]1CC1(C)C | 1,941,105,181 | [C][C][C][C][=C][Branch1][Ring2][C][N][C][N][=N][N][Ring1][Branch2][C][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C] |
COc1ccc(/C=C(\C)C(=O)NCCNS(=O)(=O)c2ccc(F)cc2Cl)cc1F | 801,058,291 | [C][O][C][=C][C][=C][Branch2][Ring1][P][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][#Branch2][F] |
O=C(CSCc1ccc(Br)cc1F)OCc1coc(-c2cccs2)n1 | 65,329,050 | [O][=C][Branch1][S][C][S][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][O][C][C][=C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] |
CN(CCS(=O)(=O)C(C)(C)C)Cc1cn(CCO)nn1 | 2,208,335,662 | [C][N][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][N][Branch1][Ring2][C][C][O][N][=N][Ring1][Branch2] |
COc1ccccc1CN(CCO)C(=O)NC1CCN(S(=O)(=O)CC(C)C)CC1 | 540,852,889 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][Ring1][=N] |
COCCN(CCNC(=O)[C@H]1CC=CCC1)C(=O)CCC(C)(C)C | 1,718,820,356 | [C][O][C][C][N][Branch1][S][C][C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][C] |
Nc1cnc(C2CCC2)nc1N1CC(CCO)C1 | 2,258,655,702 | [N][C][=C][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][=C][Ring1][#Branch2][N][C][C][Branch1][Ring2][C][C][O][C][Ring1][#Branch1] |
N=c1[nH][nH]cc1S(=O)(=O)N[C@H]1CCCC2(C1)OCCO2 | 2,016,995,197 | [N][=C][NH1][NH1][C][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1] |
CC(C)CCc1nnc(NC(=O)NC2(CF)CCOCC2)s1 | 667,339,541 | [C][C][Branch1][C][C][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][F][C][C][O][C][C][Ring1][Branch2][S][Ring1][P] |
CC12CC(C1)[C@H](C[C@@]1(O)C[C@@H]3CO[C@H]1C3)CO2 | 2,300,600,785 | [C][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C@H1][Branch1][S][C][C@@][Branch1][C][O][C][C@@H1][C][O][C@H1][Ring1][#Branch1][C][Ring1][Branch1][C][O][Ring1][S] |
Cc1nc(-c2cccc(NC(=O)c3cc(C(F)(F)F)ccc3Br)c2)[nH]c1C | 770,882,304 | [C][C][N][=C][Branch2][Ring2][Branch1][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Br][=C][Ring2][Ring1][Ring2][NH1][C][=Ring2][Ring1][=Branch2][C] |
CCOc1ccncc1[C@]1(N)COCC[C@@H]1C | 1,947,134,503 | [C][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C@][Branch1][C][N][C][O][C][C][C@@H1][Ring1][#Branch1][C] |
CN[C@H](Cc1ccc(Br)c(F)c1F)C1CCCCCC1 | 701,008,794 | [C][N][C@H1][Branch1][P][C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][F][C][C][C][C][C][C][C][Ring1][#Branch1] |
COc1cccc([C@@H](C)C(=O)N[C@H](C)CN(C)C(=O)C=C(C)C)c1 | 1,738,790,550 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1] |
CC(C)(C)CCNC(=O)CCCCC(N)=O | 338,767,274 | [C][C][Branch1][C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][N][=O] |
CCOC1([C@H](NC)c2nccn3ccnc23)CC1 | 2,217,785,518 | [C][C][O][C][Branch2][Ring1][Ring1][C@H1][Branch1][Ring1][N][C][C][=N][C][=C][N][C][=C][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][Ring1][#C] |
O=C(NCCNC(=O)[C@H]1CCS(=O)(=O)C1)[C@H]1C[C@@H]1C(F)F | 1,720,078,810 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][N][C][=Branch1][C][=O][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C@H1][C][C@@H1][Ring1][Ring1][C][Branch1][C][F][F] |
COC(=O)c1onc(C(C)C)c1-c1cc[nH]n1 | 259,561,422 | [C][O][C][=Branch1][C][=O][C][O][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1] |
CN(C)c1cccc(OCC(=O)N2CCCC[C@@H]2c2cc(NC(=O)CNC(N)=O)n[nH]2)c1 | 1,823,536,420 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][Ring2][O][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][N][C][Branch1][C][N][=O][=N][NH1][Ring1][=N][=C][Ring2][Ring1][=N] |
COc1cc(C(C)=O)ccc1OC[C@@H](O)CN1CCN(c2nccn3cnnc23)[C@H](C)C1 | 433,466,763 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][C@@H1][Branch1][C][O][C][N][C][C][N][Branch1][=C][C][=N][C][=C][N][C][=N][N][=C][Ring1][=Branch2][Ring1][Branch1][C@H1][Branch1][C][C][C][Ring1][S] |
C[C@@H](CN(C)C(=O)c1cscn1)NC(=O)c1cscc1Cl | 1,450,966,340 | [C][C@@H1][Branch1][P][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][Cl] |
Cc1cnc([C@@H](N)c2nccn2C(C)(C)C)n1C | 2,069,365,604 | [C][C][=C][N][=C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][N][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][S][C] |
C[C@@H]1CN(CC(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)CCN(Cc2ccccc2)C1 | 1,658,665,549 | [C][C@@H1][C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=C] |
C[C@H](F)CCN[C@H](CNC(=O)c1ccc(N(C)C)c(F)c1)C1CC1 | 1,402,369,491 | [C][C@H1][Branch1][C][F][C][C][N][C@H1][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][F][=C][Ring1][#Branch2][C][C][C][Ring1][Ring1] |
Cc1cc(CN)nc(N2CCN(C(C)C)CC2)c1 | 2,027,493,867 | [C][C][=C][C][Branch1][Ring1][C][N][=N][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][=C][Ring1][P] |
CC(=O)N[C@@H](C)C(=O)NC[C@H]1[C@@H]2CN(c3ccc(C#N)cn3)C[C@H]12 | 1,114,495,319 | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C@@H1][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C@H1][Ring1][=C][Ring1][=N] |
CC/C=C/CCN1C[C@@H](NC(=O)CCn2cc(C)cn2)C(C)(C)C1 | 1,717,589,113 | [C][C][/C][=C][/C][C][N][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][C] |
N#Cc1ccc(N2CCN(C(=O)CCCCCNC(N)=O)CC2)cn1 | 802,627,344 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][C][N][C][Branch1][C][N][=O][C][C][Ring1][P][C][=N][Ring2][Ring1][#Branch1] |