smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@@H](CCCO)n1nnc(C=O)c1CC1CC1 | 958,540,277 | [C][C@@H1][Branch1][Branch1][C][C][C][O][N][N][=N][C][Branch1][Ring1][C][=O][=C][Ring1][#Branch1][C][C][C][C][Ring1][Ring1] |
COCC1(CN2[C@@H](C)COC[C@@H]2C)CCC1 | 361,317,981 | [C][O][C][C][Branch1][=C][C][N][C@@H1][Branch1][C][C][C][O][C][C@@H1][Ring1][#Branch1][C][C][C][C][Ring1][=N] |
CO[C@@H]1CN(C(=O)Cc2c(F)cccc2C#N)[C@@](C)(CO)C1 | 601,778,086 | [C][O][C@@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][#N][C@@][Branch1][C][C][Branch1][Ring1][C][O][C][Ring2][Ring1][Ring2] |
COCc1ccc(CN2CC[C@@H]2CNC(=O)C(C2CC2)C2CC2)cc1 | 1,483,692,031 | [C][O][C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][C][C@@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch1] |
COc1cc(F)cc(CNC(=O)Cc2c(Cl)cccc2OC)c1 | 160,832,579 | [C][O][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][Branch1] |
CCO[C@@H](C)C(=O)c1cc(F)n(C)n1 | 1,930,881,131 | [C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][N][Branch1][C][C][N][=Ring1][#Branch1] |
CCON(CCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1ccccc1 | 1,473,555,943 | [C][C][O][N][Branch2][Ring1][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCCN[C@H](CC[C@@H]1C[C@@H]1C)c1nnn(C)n1 | 2,017,241,848 | [C][C][C][N][C@H1][Branch1][=Branch2][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1] |
CC[C@H](C)[C@@H](CO)NCC(CC)(CC)CO | 1,993,420,251 | [C][C][C@H1][Branch1][C][C][C@@H1][Branch1][Ring1][C][O][N][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][O] |
C[C@@H](O)C1CCN([C@H](C)[C@]2(C)CCN2)CC1 | 1,978,238,834 | [C][C@@H1][Branch1][C][O][C][C][C][N][Branch1][=C][C@H1][Branch1][C][C][C@][Branch1][C][C][C][C][N][Ring1][Branch1][C][C][Ring1][=N] |
COCCCCN(C)[C@@H](CCO)C(F)F | 1,875,984,477 | [C][O][C][C][C][C][N][Branch1][C][C][C@@H1][Branch1][Ring2][C][C][O][C][Branch1][C][F][F] |
CC[C@](C)(O)CN(Cc1ccccc1)C(=O)Nc1ccc(C(=O)NCCC(=O)OC)cc1 | 1,622,737,528 | [C][C][C@][Branch1][C][C][Branch1][C][O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O][C][C][=C][Ring1][#C] |
CN(C[C@H](O)c1ccccc1Br)S(=O)(=O)[C@H]1C[C@@H]1c1cccc(F)c1 | 1,669,741,152 | [C][N][Branch1][#C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
CCOC(=O)c1sc([C@@H]2CCN(C(=O)C[C@H](NC(N)=O)c3cccc(C)c3)C2)nc1C | 1,558,121,103 | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring2][Branch1][C@@H1][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring2][=N][C][=Ring2][Ring1][=Branch2][C] |
Cc1nccnc1[C@@H](C)N1C(=O)N[C@](C)(Cc2ccc(F)cc2)C1=O | 925,061,102 | [C][C][=N][C][=C][N][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C][=O] |
CC(C)(C)OC(=O)N[C@@H]1CSC[C@H]1C(=O)O | 257,872,408 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][S][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O] |
CC[C@@H]([C@@H](C)O)N(C)C[C@@]12COC[C@@H]1C2 | 1,959,157,311 | [C][C][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][Branch1][C][C][C][C@@][C][O][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1] |
CC(C)(CNS(C)(=O)=O)N1C(=O)NC(=O)C2(CC2)C1=O | 708,226,983 | [C][C][Branch1][C][C][Branch1][O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][#Branch2][=O] |
Cc1cc(CN(C)[C@@H]2CO[C@H]3C[C@@H]2C3)no1 | 1,986,060,424 | [C][C][=C][C][Branch1][P][C][N][Branch1][C][C][C@@H1][C][O][C@H1][C][C@@H1][Ring1][=Branch1][C][Ring1][Ring2][=N][O][Ring1][#C] |
Cc1cc(N[C@H](C)[C@H](O)CO)c(C)s1 | 2,209,859,436 | [C][C][=C][C][Branch1][N][N][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][O][=C][Branch1][C][C][S][Ring1][=N] |
O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)C1CCS(=O)(=O)CC1 | 732,931,496 | [O][=C][Branch2][Ring1][O][N][C][C][N][C][=Branch1][C][=O][S][/C][=Branch1][O][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=C][=O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2] |
CCc1nnc(C)cc1[C@@H](O)C12CC(OC)(C1)C2 | 2,321,585,213 | [C][C][C][=N][N][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C][C][C][Branch1][Ring1][O][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][#Branch1] |
CC(C)[C@@H](OC(=O)c1ccc2nc(C(F)F)[nH]c2c1)C(=O)N[C@H]1CCS(=O)(=O)C1 | 733,536,593 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][NH1][C][Ring1][Branch2][=C][Ring1][N][C][=Branch1][C][=O][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
CN(C)CCN(Cc1cccs1)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 | 437,288,289 | [C][N][Branch1][C][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N] |
O=C(NCC=CC1CC1)c1n[nH]c(C2CC2)n1 | 1,911,925,706 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][C][C][Ring1][Ring1][C][=N][NH1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] |
COc1ccc(C(=O)NOc2ccccc2F)cc1S(=O)(=O)N[C@@H]1CCCC[C@@H]1C | 1,594,740,827 | [C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C] |
C=CCNC(=O)Cn1c(COc2ccccc2F)nnc1N1CCC[C@@H](NC(C)=O)C1 | 1,722,706,070 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][N][=C][Ring1][=C][N][C][C][C][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][#Branch2] |
CO[C@@H](CC(C)C)C(=O)N1CC[C@H](NCCCCC(F)(F)F)C1 | 1,265,928,840 | [C][O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=C][N][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=C] |
N#Cc1ccc(NNC(=O)[C@@]23CCC(=O)N2CCS3)nc1 | 924,821,397 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][N][C][=Branch1][C][=O][C@@][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][S][Ring1][=Branch2][N][=C][Ring2][Ring1][Ring1] |
C[C@H](Br)[C@@H](NCC1=CSC2=NCCN12)C(F)(F)F | 2,074,738,590 | [C][C@H1][Branch1][C][Br][C@@H1][Branch1][#C][N][C][C][=C][S][C][=N][C][C][N][Ring1][Branch2][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CCN(CCNCC(N)=O)C(=O)c1ccn(CC(F)F)n1 | 1,568,751,601 | [C][C][N][Branch1][#Branch2][C][C][N][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][N][=Ring1][=Branch2] |
CCn1cnc(CNCc2cccc(CO)c2)c1 | 902,205,679 | [C][C][N][C][=N][C][Branch1][S][C][N][C][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][=C][Ring1][S] |
Nc1c(F)cc(F)cc1C(=O)Nc1ccc(-c2nc[nH]n2)cc1F | 1,448,620,037 | [N][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][F] |
C[C@H](CC(F)(F)F)NC(=O)c1cnc(C(=O)OC(C)(C)C)cn1 | 338,446,928 | [C][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring1][=N] |
CCN(C[C@@H]1CCCNC1)[C@H]1CC[C@@H]1OC | 724,125,974 | [C][C][N][Branch1][#Branch2][C][C@@H1][C][C][C][N][C][Ring1][=Branch1][C@H1][C][C][C@@H1][Ring1][Ring2][O][C] |
Cc1noc(C)c1CN1CCN(C)C[C@@H](C)C1 | 1,995,651,313 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][=Branch2] |
COCCSc1ccc([C@@H](C)NC(=O)NCc2ccc(N3CCOCC3)cc2C(F)(F)F)cc1 | 728,948,564 | [C][O][C][C][S][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][=N] |
C[C@]1(C(F)F)C[C@H]1C(=O)N1CC[C@H](OCCCBr)C1 | 2,142,062,342 | [C][C@][Branch1][=Branch1][C][Branch1][C][F][F][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch1][O][C][C][C][Br][C][Ring1][#Branch2] |
CC(C)[C@H](C(=O)O)[C@@H](N)CC1CCNCC1 | 1,978,464,581 | [C][C][Branch1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][N][C][C][C][C][N][C][C][Ring1][=Branch1] |
N[C@@H]1C[C@H](C(=O)NC2[C@H]3CCC[C@H]2CC3)[C@@H]2C[C@@H]12 | 2,047,463,322 | [N][C@@H1][C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C@H1][Ring1][=Branch1][C][C][Ring1][#Branch1][C@@H1][C][C@@H1][Ring1][P][Ring1][Ring1] |
O=C1CCN(C(=O)N2[C@H]3C=CC[C@H]2CC3)C1 | 2,244,053,720 | [O][=C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C@H1][C][=C][C][C@H1][Ring1][=Branch1][C][C][Ring1][#Branch1][C][Ring1][#C] |
N#CC1(NC(=O)CN[C@@H](C2CC2)[C@@H](CO)C2CC2)CCCCC1 | 451,587,503 | [N][#C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][Branch1][Ring1][C][O][C][C][C][Ring1][Ring1][C][C][C][C][C][Ring2][Ring1][Branch1] |
COC[C@@H](C)[C@@H](C)N=c1cccc(O)[nH]1 | 1,960,240,775 | [C][O][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][=C][C][=C][C][=C][Branch1][C][O][NH1][Ring1][#Branch1] |
Cc1ccc(C(=O)N2CCOCC2)cc1NC(=O)C(=O)N1CCC(CN2CCCC2)CC1 | 606,032,736 | [C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][N] |
C=CCn1c(CC(C)(C)O)nnc1N(C)[C@H](C)CS(C)(=O)=O | 1,340,297,515 | [C][=C][C][N][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][=N][N][=C][Ring1][#Branch2][N][Branch1][C][C][C@H1][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] |
C=CCCC(=O)N1CCO[C@@H]2CN(Cc3nccn3CC)C[C@@H]21 | 1,217,475,596 | [C][=C][C][C][C][=Branch1][C][=O][N][C][C][O][C@@H1][C][N][Branch1][O][C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C@@H1][Ring1][=N][Ring1][P] |
Oc1ccc2nc(CCn3cnnc3)[nH]c2c1 | 1,942,767,770 | [O][C][=C][C][=C][N][=C][Branch1][#Branch2][C][C][N][C][=N][N][=C][Ring1][Branch1][NH1][C][Ring1][N][=C][Ring1][S] |
Cc1cc(O)nc(C)c1C(=O)N[C@@H](C)C[C@@H](C)NC(=O)C1CCCC1 | 1,396,245,000 | [C][C][=C][C][Branch1][C][O][=N][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] |
C/C(=C\c1ccccc1)CN(C)C(=O)c1cscc1C(F)(F)F | 1,537,241,274 | [C][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CC[C@H](C)S(=O)(=O)CC[C@H]1CCCCN1 | 379,805,274 | [C][C][C@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1] |
CCCNc1cc(N2CC(C3CN(C(=O)OC(C)(C)C)C3)C2)ncn1 | 2,075,886,458 | [C][C][C][N][C][=C][C][Branch2][Ring1][#C][N][C][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][C][Ring1][#C][=N][C][=N][Ring2][Ring1][Branch1] |
Cn1cc(C(=O)Cc2cccnc2)cn1 | 53,130,150 | [C][N][C][=C][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][Ring1][=C] |
CC(C)(CCO)NC(=N)NC1CCCCC1 | 125,788,577 | [C][C][Branch1][C][C][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=N][N][C][C][C][C][C][C][Ring1][=Branch1] |
CC[C@H](C)CNCCC1CCN(C(=O)c2ccnc3ccnn23)CC1 | 1,267,909,167 | [C][C][C@H1][Branch1][C][C][C][N][C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][Ring1][P] |
C[C@@H](O)[C@@H](C)N(C)C1CC(n2cccn2)C1 | 1,985,541,177 | [C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][=Branch2] |
Cn1nc(CN[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)cc1Cl | 1,364,442,449 | [C][N][N][=C][Branch2][Ring1][=Branch2][C][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1][Cl] |
CC(C)c1ccc(CCC(=O)N[C@H](C)CNC(=O)c2cnco2)cc1 | 1,386,400,552 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] |
CC(C)(C)OC(=O)N[C@@H](CCO)C(=O)NCCC1CCCCCC1 | 2,018,026,512 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][C][Ring1][#Branch1] |
CC(C)(COc1cc(N)ncn1)[C@H]1CCCN1 | 2,012,560,927 | [C][C][Branch1][C][C][Branch1][=C][C][O][C][=C][C][Branch1][C][N][=N][C][=N][Ring1][#Branch1][C@H1][C][C][C][N][Ring1][Branch1] |
C=C/C(C)=C\CC(=O)NC[C@@H]1CN(Cc2cc(F)ccc2C)CCO1 | 1,482,194,657 | [C][=C][/C][Branch1][C][C][=C][\C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][=C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][C][O][Ring1][#C] |
COc1ccc([C@H]2CCCCCN2C(=O)Cc2cccc(OCc3cccnc3)c2)cc1 | 538,846,660 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C@H1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][=C] |
CC1(NC[C@@H]2CCCCN2)CC(F)(F)C1 | 720,934,625 | [C][C][Branch1][O][N][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=C] |
N#CCN[C@@H]1CCC[C@@H](NC(=O)Cc2cnn3ccccc23)C1 | 981,142,400 | [N][#C][C][N][C@@H1][C][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring1] |
CC(=O)c1cccnc1N(C)C[C@H]1CCN1C | 2,013,528,362 | [C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][C@H1][C][C][N][Ring1][Ring2][C] |
COC(=O)[C@@H]1CC[C@H](O[C@H]2CCC[C@@]2(C)O)C1 | 2,006,335,689 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch1][=N][O][C@H1][C][C][C][C@@][Ring1][Branch1][Branch1][C][C][O][C][Ring1][=N] |
COCCCC(=O)N[C@H]1CCCN(c2cncc(C#N)n2)[C@H]1C | 1,123,546,539 | [C][O][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=N][C][=C][N][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C@H1][Ring1][=C][C] |
Cc1nn(C)c2ncc(C(=O)N3CCCO3)cc12 | 125,418,946 | [C][C][=N][N][Branch1][C][C][C][=N][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][O][Ring1][Branch1][C][=C][Ring1][P][Ring1][=N] |
Cc1nc(C(=O)NCCCC[C@H](C)NC(=O)c2ccoc2C)co1 | 1,682,005,544 | [C][C][=N][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=C][O][Ring2][Ring1][#Branch1] |
COc1ccc(Cl)cc1N1CC[C@H](NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)C1 | 555,170,024 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1] |
CCc1ccccc1CC(=O)NC[C@@H](NC(=O)[C@@H]1C[C@H]1CC)C1CC1 | 1,427,957,030 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][C][C][Ring1][Ring1] |
Cc1c[nH]nc1NC(=O)Nc1nccs1 | 174,353,473 | [C][C][=C][NH1][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] |
CN(CCNC(=O)CC[C@@H]1CCOC1)CCc1ccccc1Cl | 1,442,371,865 | [C][N][Branch1][P][C][C][N][C][=Branch1][C][=O][C][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
Cc1ccc(F)cc1CNC[C@@H](C)N(C)C(=O)[C@H]1CCN(C)[C@@H](C)C1 | 1,438,683,678 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2] |
N#Cc1ccc(N2CC[C@@H]3CCN(C(=O)C4=CCCC4)C[C@@H]32)nn1 | 1,044,991,634 | [N][#C][C][=C][C][=C][Branch2][Ring1][O][N][C][C][C@@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Branch1][C][C@@H1][Ring1][=N][Ring1][S][N][=N][Ring2][Ring1][=Branch1] |
Cc1ncn(C)c1[C@H](CN)N1C[C@H]2CC[C@H]2C1 | 2,015,154,115 | [C][C][N][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C@H1][Branch1][Ring1][C][N][N][C][C@H1][C][C][C@H1][Ring1][Ring2][C][Ring1][#Branch1] |
COc1ccccc1OCC(=O)Nc1cccc(NC(=O)CCCc2sccc2C)c1 | 438,896,113 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][S][C][=C][C][=Ring1][Branch1][C][=C][Ring2][Ring1][C] |
CCc1nc(CN(C(C)=O)[C@@H]2CCN(C(=O)NCc3cn4c(C)cccc4n3)C2)no1 | 514,016,170 | [C][C][C][=N][C][Branch2][Ring2][O][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C@@H1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][N][C][Branch1][C][C][=C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][Ring2][Ring1][Ring1][=N][O][Ring2][Ring1][=N] |
O=C(O)[C@@](NC[C@@H]1CCN1Cc1ccccc1)(C(F)F)C1CCC1 | 2,305,945,052 | [O][=C][Branch1][C][O][C@@][Branch2][Ring1][C][N][C][C@@H1][C][C][N][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch1][C][Branch1][C][F][F][C][C][C][C][Ring1][Ring2] |
CCN(CCNCc1ncnn1C)C(=O)[C@]1(C)CCC(=O)N1 | 1,273,596,422 | [C][C][N][Branch1][=N][C][C][N][C][C][=N][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1] |
CC[C@@H](C)c1nnc(N(C)Cc2ccccc2O)n1CC1(O)CCCCC1 | 1,495,135,790 | [C][C][C@@H1][Branch1][C][C][C][=N][N][=C][Branch1][#C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][Ring1][#C][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1] |
CCCCCNC(=O)C1CCN(C(=O)C(=O)Nc2cccn(CC(F)(F)F)c2=O)CC1 | 465,325,032 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][=O][C][C][Ring2][Ring1][#Branch1] |
CC[C@@H](CN(C)C)N[C@H]1CCN2CC[C@H]1C2 | 1,937,193,655 | [C][C][C@@H1][Branch1][#Branch1][C][N][Branch1][C][C][C][N][C@H1][C][C][N][C][C][C@H1][Ring1][#Branch1][C][Ring1][Branch1] |
CCC1(CNC(=O)C[C@@H](C)C(C)(C)N)COC1 | 2,249,828,631 | [C][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][N][C][O][C][Ring1][#C] |
CC(C)(C)OC(=O)NCc1nnc(COc2cccc(N)c2)s1 | 1,992,514,688 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=N][N][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][S][Ring1][=C] |
CN[C@@H](c1cc(Cl)sc1C)C1CC(OCc2ccccc2)C1 | 1,958,670,694 | [C][N][C@@H1][Branch1][N][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][C][C][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] |
CO[C@]1(CN2C(=O)N[C@H](CCC3OCCO3)C2=O)CCOC1 | 924,833,067 | [C][O][C@][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][C][O][C][C][O][Ring1][Branch1][C][Ring1][=N][=O][C][C][O][C][Ring2][Ring1][Ring2] |
Cc1nc([C@@H]2CCN(C(=O)[C@H](Br)C(C)(C)C)C2)no1 | 927,330,473 | [C][C][=N][C][Branch2][Ring1][#Branch2][C@@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C@H1][Branch1][C][Br][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][=N][O][Ring2][Ring1][C] |
Oc1nnc(CN[C@@H]2C[C@H]3CC[C@H]2C32CC2)o1 | 2,023,061,023 | [O][C][=N][N][=C][Branch2][Ring1][C][C][N][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][Ring1][O][Ring1][S] |
C[C@H](Oc1ccnc2cccnc12)[C@@H]1C[C@@H]1N | 1,908,464,389 | [C][C@H1][Branch1][S][O][C][=C][C][=N][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C@@H1][C][C@@H1][Ring1][Ring1][N] |
O=C1Nc2ccc(F)cc2[C@H]1CC(=O)N1CCOC[C@H](C2CCC2)C1 | 1,468,408,808 | [O][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][O] |
CN(C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(I)c1 | 694,967,414 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][C][Branch1][C][I][=C][Ring1][S] |
CCC(=O)N[C@@H]1CCCN(c2nnc(C3CCCC3)n2CCS(=O)(=O)NC(C)C)C1 | 1,613,051,177 | [C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Ring2][Ring1][=Branch2] |
Cc1csc(CNCc2ccc3ncccc3c2)c1Br | 2,157,008,092 | [C][C][=C][S][C][Branch2][Ring1][C][C][N][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring2][Ring1][C][Br] |
CC[C@H](C)[C@H](C)N[C@@H](CC(=O)O)[C@@H](C)OC | 1,979,151,987 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][C] |
C[C@H](N(C)C(=O)c1ccsc1Br)C12CCC(CC1)C2 | 2,101,372,314 | [C][C@H1][Branch1][P][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][Br][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1] |
CC1(C)CN([C@@H]2CCN(c3cccc(=N)[nH]3)C2)C1 | 2,056,760,661 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][Branch1][C@@H1][C][C][N][Branch1][N][C][=C][C][=C][C][=Branch1][C][=N][NH1][Ring1][#Branch1][C][Ring1][N][C][Ring1][P] |
COC(=O)NCC(=O)N1CCO[C@]2(CCN(C(=O)CCNc3ccc(C)cc3C)C2)C1 | 1,779,119,297 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1] |
CCN(CCCNC(=O)c1cc(C)n(C)c1C)[C@@H](C)c1nnc(C)o1 | 1,731,322,095 | [C][C][N][Branch2][Ring1][#Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Ring1][#Branch1][C][C@@H1][Branch1][C][C][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1] |
O=S(=O)(CCF)Nc1cc(F)ccc1O | 1,974,864,507 | [O][=S][=Branch1][C][=O][Branch1][Ring2][C][C][F][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O] |
CC[C@@H]1CCO[C@@H]1C(=O)N[C@@H](C)CNC(=O)CCNC(N)=O | 1,372,868,389 | [C][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][C][N][=O] |