smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CNC(=O)CCn1c(CCl)nc2cccc(Br)c21 | 697,753,349 | [C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][Ring1][C][Cl][=N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][Ring1][N] |
CCCN(Cc1ccccc1)Cc1ccc([C@@H](C)CNC2CC2)cc1 | 384,347,941 | [C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][N][C@@H1][Branch1][C][C][C][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N] |
CC[C@]12CO[C@](CN(C)[C@H]3CC[C@@H](O)C3)(C1)C2 | 2,025,095,791 | [C][C][C@][C][O][C@][Branch1][S][C][N][Branch1][C][C][C@H1][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][Branch1][Ring2][C][Ring1][=C][C][Ring1][#C] |
N[C@@H]1C[C@H]2C[C@H]1C[C@H]2Cc1nnc2ccccn12 | 2,049,457,749 | [N][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] |
COc1ccc([C@@H](N)[C@@H](O)c2cc(Br)c(C)s2)cn1 | 2,091,196,197 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][N][C@@H1][Branch1][C][O][C][=C][C][Branch1][C][Br][=C][Branch1][C][C][S][Ring1][#Branch1][C][=N][Ring1][P] |
Cc1cc(CN2CC(CNC(=O)[C@@H](F)Cc3ccccc3)C2)sn1 | 1,391,528,514 | [C][C][C][=C][Branch2][Ring1][=C][C][N][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][F][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][S][N][=Ring2][Ring1][#Branch1] |
CC1CC(CCN2CC[C@@H](NC3CC3)C2=O)C1 | 1,949,851,969 | [C][C][C][C][Branch2][Ring1][Ring1][C][C][N][C][C][C@@H1][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][=O][C][Ring1][S] |
C[C@H](C(=O)N(C)CCCNCCS(C)(=O)=O)n1cccn1 | 1,275,883,243 | [C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][C][=C][C][=N][Ring1][Branch1] |
CS[C@H](C)CCNC(=O)[C@@H]1CNCC[C@@H]1C | 694,326,328 | [C][S][C@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][N][C][C][C@@H1][Ring1][=Branch1][C] |
CCNC[C@@H](COC)N1CCC[C@@H]1CC | 232,396,404 | [C][C][N][C][C@@H1][Branch1][Ring2][C][O][C][N][C][C][C][C@@H1][Ring1][Branch1][C][C] |
CC[C@@H]1C[C@H]1CC[C@H](NC)[C@H](O)c1ncc[nH]1 | 2,303,566,664 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][C@H1][Branch1][Ring1][N][C][C@H1][Branch1][C][O][C][=N][C][=C][NH1][Ring1][Branch1] |
CN[C@@H](c1cnsn1)C(C)(C)N(C)C | 1,886,511,359 | [C][N][C@@H1][Branch1][Branch2][C][C][=N][S][N][=Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C] |
CS(=O)(=O)N1CC[C@@H](N2[C@H](C(=O)O)CC[C@@H]2C(=O)O)C1 | 703,425,504 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][Ring2][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][Branch2][C][=Branch1][C][=O][O][C][Ring1][S] |
CC(=O)c1ccc(C(=O)N2CCCC[C@H]2CCc2ccccc2)cc1 | 89,879,641 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] |
CCNCC1(N2CC[C@H]3C[C@H]32)CCOCC1 | 706,974,079 | [C][C][N][C][C][Branch1][O][N][C][C][C@H1][C][C@H1][Ring1][Ring1][Ring1][=Branch1][C][C][O][C][C][Ring1][N] |
Oc1cc(CC2CCC2)n([C@H]2CCOC2)n1 | 2,069,873,035 | [O][C][C][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][N][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][N][=Ring1][#C] |
CC(C)(C)OC(=O)N1CC[C@]2(CCC[C@@H]2C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CC#N)[C@H]3C2)C1 | 1,786,368,395 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@][Branch2][Ring2][Ring1][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch1][#Branch2][C][N][C][=Branch1][C][=O][C][C][#N][C@H1][Ring1][N][C][Ring1][S][C][Ring2][Ring1][O] |
CCOc1ccncc1[C@@H](O)c1cc(C)[nH]n1 | 1,948,484,112 | [C][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1] |
COc1ccc(CC(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)c2ccc(NC(C)=O)o2)C3)c(C#N)c1 | 1,780,687,346 | [C][O][C][=C][C][=C][Branch2][Ring2][=N][C][C][=Branch1][C][=O][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][O][Ring1][=Branch2][C][Ring2][Ring1][Branch1][C][Branch1][Ring1][C][#N][=C][Ring2][Ring2][C] |
C[C@@H](CCCNC(=O)C(C)(C)F)NC(=O)c1cc(F)c(F)c(F)c1 | 1,510,104,944 | [C][C@@H1][Branch1][P][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][F][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2] |
Cc1cnc(C)c(NC(=O)C(=O)N2CCN3C(=O)NC[C@H]3C2)c1 | 651,611,766 | [C][C][=C][N][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] |
C[C@@H]1OC[C@]2(CC[C@H](CNC(=O)N[C@@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)O2)[C@@H]1C | 1,565,372,176 | [C][C@@H1][O][C][C@][Branch2][Ring2][Branch2][C][C][C@H1][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][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][O][Ring2][Ring1][Branch2][C@@H1][Ring2][Ring1][N][C] |
Cc1nccnc1[C@H](C)N1CC[C@@H](C(C)(C)N)C1 | 2,084,179,714 | [C][C][=N][C][=C][N][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][N][C][Ring1][=Branch2] |
CCCCCC[C@H](O)[C@@H](NCC)c1cc(C)cc(Br)c1 | 2,190,632,932 | [C][C][C][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring2][N][C][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][Br][=C][Ring1][Branch2] |
CC(=O)C(C)(C)CN1CCO[C@@H](C(C)C)C1 | 708,882,012 | [C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][C][O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2] |
CC(C)(CCO[C@@H]1COC[C@@H]1CN)C1CC1 | 1,939,190,228 | [C][C][Branch1][C][C][Branch1][=N][C][C][O][C@@H1][C][O][C][C@@H1][Ring1][Branch1][C][N][C][C][C][Ring1][Ring1] |
COc1ccc(F)cc1CN1CCN(C(=O)[C@H]2c3ccccc3C(=O)OC2(C)C)CC1 | 1,540,498,296 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][O][Branch1][C][C][C][C][C][Ring2][Ring1][Branch1] |
COc1cc(SC)ccc1NC(=O)C(=O)NCc1ccnc(N2CCN(C)CC2)c1 | 446,457,454 | [C][O][C][=C][C][Branch1][Ring1][S][C][=C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][=N] |
C[C@H]1CCN(C(=O)C(=O)NC2CCN(CCN(C)C)CC2)CCN1Cc1ccccc1 | 556,017,784 | [C][C@H1][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][C][Ring1][O][C][C][N][Ring2][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CN[C@@H](c1ccc2nc(C)cn2n1)[C@H](C)N(C)C | 2,046,116,838 | [C][N][C@@H1][Branch1][P][C][C][=C][C][=N][C][Branch1][C][C][=C][N][Ring1][=Branch1][N][=Ring1][#Branch2][C@H1][Branch1][C][C][N][Branch1][C][C][C] |
COC(C)(C)CCOC[C@H](N)C(F)(F)F | 1,908,739,969 | [C][O][C][Branch1][C][C][Branch1][C][C][C][C][O][C][C@H1][Branch1][C][N][C][Branch1][C][F][Branch1][C][F][F] |
Nc1ccc2c(c1)CC[C@@]2(O)c1cncs1 | 698,592,097 | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@@][Ring1][=Branch1][Branch1][C][O][C][=C][N][=C][S][Ring1][Branch1] |
CC1CC(C(=O)N(C)CCCNC(=O)CC(C)(C)C(F)(F)F)C1 | 1,283,624,435 | [C][C][C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][=Branch1] |
CC(C)OCCN(C)[C@H](C)CNC(=O)[C@]1(C)CCOc2ccccc21 | 1,448,133,463 | [C][C][Branch1][C][C][O][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] |
CCOc1cc2c(cc1NC(=O)C(=O)N1CCC(C(=O)NCCOC)CC1)O[C@H](C)C2 | 617,502,984 | [C][C][O][C][=C][C][=C][Branch2][Ring1][P][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][C][Ring1][=N][O][C@H1][Branch1][C][C][C][Ring2][Ring1][#Branch2] |
CN[C@H]1CCC[C@@H](NC(=O)Cc2ccccc2)C1 | 715,660,733 | [C][N][C@H1][C][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S] |
COCC[C@H](N)C(=O)N[C@@H]1C[C@H]2CCC[C@H]1C2 | 2,026,272,036 | [C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C][C][C@H1][Ring1][#Branch1][C][Ring1][=Branch1] |
CO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1Nc1ccnc2ncccc12 | 2,058,673,543 | [C][O][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][N][N][C][=C][C][=N][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
CCOCCCNCC1SCCS1 | 692,808,789 | [C][C][O][C][C][C][N][C][C][S][C][C][S][Ring1][Branch1] |
CCCOc1ccc(/C=C(\C#N)C(=O)N[C@@H](C)COC)c(C)c1 | 849,176,722 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][/C][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][O][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] |
CC(C)[C@H]1CCC[C@H](NS(=O)(=O)c2cccc(C(N)=O)c2)CC1 | 345,991,465 | [C][C][Branch1][C][C][C@H1][C][C][C][C@H1][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2] |
CC1(F)CN(C(=O)Nc2ccn3ccnc3c2)C1 | 685,652,717 | [C][C][Branch1][C][F][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][N][C][=C][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][Ring1][P] |
N[C@H](CC(=O)N1CCC[C@H]1C1CCC1)C(F)F | 724,757,822 | [N][C@H1][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C][C][C][Ring1][Ring2][C][Branch1][C][F][F] |
Cc1cc(F)c(C(=O)N2CC[C@H](CNC(=O)CNC(N)=O)[C@H]2c2cccnc2)cc1F | 1,814,230,611 | [C][C][=C][C][Branch1][C][F][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][C][N][=O][C@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N][F] |
CCn1c([C@@H]2CCCN2C(=O)NCc2nc(-c3ccccc3F)cs2)nc2ccccc21 | 426,895,834 | [C][C][N][C][Branch2][Ring1][S][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][S][Ring1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=C] |
C[C@H](CCCNC(=O)CC1(C)CC1)NC(=O)C(C)(C)c1cccnc1 | 1,280,843,917 | [C][C@H1][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CC[C@H](CNCc1cnc(C)nc1)N1CCCC1 | 340,405,453 | [C][C][C@H1][Branch1][#C][C][N][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1] |
COCC[S@](=O)CCNC(=O)N1C[C@H]2C[C@H]1[C@H]2C(=O)O | 2,207,018,506 | [C][O][C][C][S@][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Ring1][Branch1][C@H1][Ring1][Ring2][C][=Branch1][C][=O][O] |
Cc1cc(S(=O)(=O)CC2COC2)ccc1F | 259,361,698 | [C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][Ring1][Ring2][=C][C][=C][Ring1][=C][F] |
CC(C)CC(=O)N1CCC(NC(=O)[C@H](CC(N)=O)NC(=O)OCc2ccccc2)CC1 | 756,777,271 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch2] |
CCOc1ccc(CN2CCC3=C(CCC(=O)N3)C2)cc1OCC | 852,300,084 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][C][=C][Branch1][#Branch2][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][O][C][=C][Ring2][Ring1][C][O][C][C] |
CC[C@@H]1C[C@H]1C(=O)N1CC[C@@H](CC)[C@@H]1C(=O)O | 1,946,231,013 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Ring1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O] |
CC1(C)CN(C(=O)CCC(=O)c2cccc(F)c2)C[C@]2(CCOC2)O1 | 280,683,490 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][O][Ring2][Ring1][Branch2] |
CCCC(=O)CNC(=O)Cc1ccccc1 | 716,685,604 | [C][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)C(=O)NC[C@@H]1CCN(C(C)C)C1 | 540,977,550 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2] |
COc1c(C)cccc1CNC(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1 | 654,079,878 | [C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N] |
Cc1c(C(=O)OC[C@@H]2C[C@]23CCOC3)cnn1-c1ccccc1F | 1,646,885,491 | [C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C@@H1][C][C@][Ring1][Ring1][C][C][O][C][Ring1][Branch1][C][=N][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
Cc1nc2c(s1)CCC[C@H]2C(=O)N[C@@H](c1c(C)nn(-c2ccccc2)c1C)C(F)(F)F | 486,113,498 | [C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=Branch1][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][C][Branch1][C][F][Branch1][C][F][F] |
C[C@H](CS(=O)(=O)N(C)C)NC(=O)[C@]12CCC[C@H]1CNC2 | 2,151,098,171 | [C][C@H1][Branch1][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][N][C][=Branch1][C][=O][C@][C][C][C][C@H1][Ring1][Branch1][C][N][C][Ring1][Branch2] |
CN(C[C@@H]1CCN1C(=O)C1=CCOCC1)C(=O)c1cc(C#N)c[nH]1 | 977,524,803 | [C][N][Branch2][Ring1][Ring2][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring1][#Branch1] |
CC1CC(n2cc(CO[C@@H]3CCNC3)nn2)C1 | 1,948,146,678 | [C][C][C][C][Branch2][Ring1][Ring1][N][C][=C][Branch1][#Branch2][C][O][C@@H1][C][C][N][C][Ring1][Branch1][N][=N][Ring1][N][C][Ring1][S] |
CC[C@H](C)NC(=O)N1CC(n2cc(C)cn2)C1 | 2,003,902,652 | [C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][O][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1][C][Ring1][#Branch2] |
O=S(=O)(NCC1CCC(O)CC1)c1ccc(Br)cc1Br | 227,642,368 | [O][=S][=Branch1][C][=O][Branch1][=C][N][C][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Br] |
Cc1cnc(CN2CCN(C(=O)OC(C)(C)C)C[C@](C)(F)C2)o1 | 295,668,822 | [C][C][=C][N][=C][Branch2][Ring1][S][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@][Branch1][C][C][Branch1][C][F][C][Ring1][S][O][Ring2][Ring1][=Branch1] |
C[C@H](CC(=O)N(C)C)NC[C@@H]1CCCCCO1 | 1,947,248,574 | [C][C@H1][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][C][C@@H1][C][C][C][C][C][O][Ring1][#Branch1] |
C=C(Br)CN1C[C@H](O)[C@H](NC(=O)c2cc(C)nn2C)C1 | 1,083,358,073 | [C][=C][Branch1][C][Br][C][N][C][C@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][Ring1][S] |
CCn1ccnc1CN(C)CC12CC(C1)[C@@H](C)O2 | 2,068,643,152 | [C][C][N][C][=C][N][=C][Ring1][Branch1][C][N][Branch1][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C@@H1][Branch1][C][C][O][Ring1][#Branch1] |
O=C(O)CC(F)(F)CC(=O)N1CC[C@H]1C1CC1 | 2,001,034,324 | [O][=C][Branch1][C][O][C][C][Branch1][C][F][Branch1][C][F][C][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][C][C][Ring1][Ring1] |
C1C[C@@H]2CNC[C@@H]2[C@H](N[C@@H]2C[C@@H]3C[C@@H]3C2)C1 | 1,938,648,427 | [C][C][C@@H1][C][N][C][C@@H1][Ring1][Branch1][C@H1][Branch1][N][N][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][Ring1][S] |
C[C@H](CCN)Oc1nc(C2CC2)ns1 | 1,885,784,625 | [C][C@H1][Branch1][Ring2][C][C][N][O][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][S][Ring1][Branch2] |
COCCN1CCC[C@@H]1CNC(=O)N1CCC[C@@H]1c1ccc(F)cc1 | 111,865,243 | [C][O][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
Cn1ncnc1C(=O)[C@H]1C[C@@H]1C(F)(F)F | 1,935,089,164 | [C][N][N][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F] |
CN[C@H](c1nncn1C(C)C)[C@@H](O)c1cc(Br)cs1 | 2,227,897,550 | [C][N][C@H1][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1] |
C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)CN[C@H](Cc1ccc(Cl)cc1)c1ccccn1 | 541,195,137 | [C][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] |
CC1(C)C[C@@](NC[C@H]2CCN2Cc2ccccc2)(C(=O)O)C(C)(C)O1 | 2,322,167,184 | [C][C][Branch1][C][C][C][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][=O][O][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Branch2] |
CC[C@](O)(CNC(=O)OC(C)(C)C)C(=O)c1ccc2c(n1)CCCC2 | 2,263,236,486 | [C][C][C@][Branch1][C][O][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1] |
COCCC(=O)N1C[C@]2(C)CN(C[C@@H]3CC[C@@H]4C[C@H]4C3)C[C@]2(C)C1 | 1,394,350,365 | [C][O][C][C][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][N][Branch1][=N][C][C@@H1][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][#Branch1][C][C@][Ring1][=C][Branch1][C][C][C][Ring2][Ring1][C] |
CCCN1CCC[C@@H]1C(=O)NC[C@H](C)NCc1cc(C)cc(C)c1 | 1,398,944,345 | [C][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2] |
CC(C)C(=O)N1CC[C@H](CNCCC2CC2)C1 | 1,731,652,184 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][Ring1][C][Ring1][N] |
C[C@H](CCN)C(=O)C[C@@H]1COCCC1(F)F | 1,980,797,289 | [C][C@H1][Branch1][Ring2][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][O][C][C][C][Ring1][=Branch1][Branch1][C][F][F] |
C[C@H](C(=O)N1CCC([C@@H]2CCCCN2C(=O)Cc2cncnc2)CC1)N1C[C@H]2C[C@H]2C1 | 1,825,287,204 | [C][C@H1][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][N][C][C@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1] |
CC(=O)NCCC(=O)NC1(c2ccc(NC(=O)CCN3CCN(C)CC3)cc2)CCC1 | 1,787,913,112 | [C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C][C][C][Ring2][Ring1][=Branch1] |
CCOC[C@H]1CCCN(c2nnc(C(C)C)n2CCCNC(=O)c2cccc(O)c2)C1 | 1,314,417,692 | [C][C][O][C][C@H1][C][C][C][N][Branch2][Ring2][C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring2][Ring1][O] |
CC[C@H](CNC(=O)[C@@H]1[C@H]2CCCC[C@H]21)NC(=O)CCCn1cccc1 | 1,450,880,780 | [C][C][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=C][C][=C][Ring1][Branch1] |
COC(=O)[C@@H]1CCC[C@H](C(=O)N2CCOC[C@@]3(CN(C(=O)c4cccc([C@H](C)C#N)c4)CCO3)C2)C1 | 1,840,716,623 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch2][Ring2][P][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch2][Ring1][S][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][C@H1][Branch1][C][C][C][#N][=C][Ring1][#Branch2][C][C][O][Ring2][Ring1][C][C][Ring2][Ring1][Branch2][C][Ri... |
C[C@]1(CC(=O)O)CCN1S(=O)(=O)[C@H]1CCS(=O)(=O)C1 | 2,229,508,421 | [C][C@][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
CCc1nc(C(=O)Nc2ncccc2N)cs1 | 1,190,032,798 | [C][C][C][=N][C][Branch1][#C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][N][=C][S][Ring1][#C] |
Cn1cc(CC[C@@H](N)C[C@@](C)(NC(=O)OC(C)(C)C)C2CC2)cn1 | 687,133,609 | [C][N][C][=C][Branch2][Ring1][P][C][C][C@@H1][Branch1][C][N][C][C@@][Branch1][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][=N][Ring2][Ring1][#Branch1] |
C[C@@H]1CCNC[C@@H]1CN1CC[C@H](n2cccc2)C1 | 2,051,787,996 | [C][C@@H1][C][C][N][C][C@@H1][Ring1][=Branch1][C][N][C][C][C@H1][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][#Branch2] |
COc1ccc([C@H](N)c2ccoc2CNC(=O)OC(C)(C)C)cn1 | 1,946,720,976 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C@H1][Branch1][C][N][C][C][=C][O][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring2][Ring1][=Branch1] |
CC(C)(C)OC(=O)N[C@H]1C[C@H]1C(=O)c1ncc(C(F)(F)F)cn1 | 1,977,987,643 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2] |
CC(=O)Nc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4ccc(C)cc4)C3)C2)o1 | 1,837,453,972 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][#Branch2][C][O][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][S][C][Ring2][Ring1][Branch1][O][Ring2][Ring1][N] |
C=C(Br)CN1CCC[C@H]1CNC(=O)CNC(=O)NC | 1,377,402,828 | [C][=C][Branch1][C][Br][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C] |
Cc1cnn2c(NC[C@]34CNC[C@@H]3C4)ccnc12 | 2,038,431,228 | [C][C][C][=N][N][C][Branch1][=N][N][C][C@][C][N][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][=C][C][=N][C][=Ring1][P][Ring1][=C] |
O=S(=O)(c1cccc2ccccc12)N1CC[C@H]2C[C@H]1c1cc(-c3ccc(F)cc3)ccc12 | 195,421,819 | [O][=S][=Branch1][C][=O][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C@H1][C][C@H1][Ring1][=Branch1][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][=N][Ring1][S] |
O=C(CCNC(=O)N1CCC(F)(c2cccnc2)CC1)N1CCN(c2ncccn2)CC1 | 490,710,319 | [O][=C][Branch2][Ring1][=N][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] |
CCS(=O)(=O)CCCC(=O)[C@@H](CNC(=O)OC(C)(C)C)C(C)C | 405,814,818 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C] |
CCn1nccc1CN[C@@H]1[C@@H]2CCN[C@@H]2C1(C)C | 1,875,720,057 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][N][C@@H1][C@@H1][C][C][N][C@@H1][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C] |
COc1ccc([C@H](C)N[C@@H]2CCC[C@H](N(C)C)C2)cc1NC(C)=O | 161,102,417 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][N][C@@H1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][N][C][Branch1][C][C][=O] |
C=C(C)CN[C@@H]1CCCCCN(C(=O)COc2cnn(C)c2)C1 | 1,088,369,396 | [C][=C][Branch1][C][C][C][N][C@@H1][C][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring2][Ring1][C] |