smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCN[C@@H]1CC[C@@H](CC)C[C@@H]1Cc1nn(C)nc1Br | 2,226,981,127 | [C][C][N][C@@H1][C][C][C@@H1][Branch1][Ring1][C][C][C][C@@H1][Ring1][Branch2][C][C][=N][N][Branch1][C][C][N][=C][Ring1][=Branch1][Br] |
Cn1cc(N)c(-c2nc(CC3CCC3)no2)n1 | 725,199,767 | [C][N][C][=C][Branch1][C][N][C][Branch1][P][C][=N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][=N][O][Ring1][#Branch2][=N][Ring1][S] |
CN(C)CCN(Cc1ccc(F)cc1F)C(=O)COc1ccc(S(N)(=O)=O)cc1 | 676,194,797 | [C][N][Branch1][C][C][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] |
O=S1(=O)CCC(Nc2ccccc2OCc2cscn2)CC1 | 894,122,642 | [O][=S][=Branch1][C][=O][C][C][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring2][Ring1][Branch1] |
CC=CCCCN1CCS(=O)(=O)[C@H](C)[C@H]1C | 1,970,332,893 | [C][C][=C][C][C][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][Branch1][C][C][C@H1][Ring1][=Branch2][C] |
Cc1ccccc1CO[C@H](C)C(=O)N1CCc2cc(Cl)nnc2C1 | 862,092,510 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][Cl][=N][N][=C][Ring1][#Branch1][C][Ring1][O] |
Cc1cc(F)cc(C(=O)N[C@@H]2C[C@H](C)N(c3ccccc3)C2=O)c1N | 1,630,090,673 | [C][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][=C][Ring2][Ring1][#Branch1][N] |
CCn1ncnc1C[C@@](C)(F)C[C@H]1CCCN1 | 395,827,836 | [C][C][N][N][=C][N][=C][Ring1][Branch1][C][C@@][Branch1][C][C][Branch1][C][F][C][C@H1][C][C][C][N][Ring1][Branch1] |
Cc1cc(=O)oc(C)c1C(=O)NC[C@@H](NCCC(C)(C)C)C1CC1 | 1,370,195,287 | [C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][N][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
CC(C)(C)c1ccnc(OCCNC2CC2)n1 | 2,002,025,691 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][Branch1][#Branch2][O][C][C][N][C][C][C][Ring1][Ring1][=N][Ring1][=N] |
C=CC(=O)N1C[C@H](C)[C@H](C(=O)O)C[C@@H]1C | 1,933,153,052 | [C][=C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring1][#Branch2][C] |
CCc1ccc(-n2c(=C(C#N)C(=O)NC(C)C)sc(=Cc3cnn(C(C)(C)C)c3)c2=O)cc1 | 917,781,132 | [C][C][C][=C][C][=C][Branch2][Ring2][S][N][C][=Branch1][S][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][S][C][=Branch2][Ring1][Ring1][=C][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][Ring2][Ring1][Branch2][=O][C][=C][Ring2][Ring1][#C] |
CN(C)c1ccc(Cn2c(Cc3ccncc3)nnc2N(C)CCCc2ccccn2)cn1 | 1,517,003,599 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][N][Branch1][C][C][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][Ring2][Ring1][=C] |
CCCC[C@H](N)CCN1C[C@H]2COC[C@H]2C1 | 1,937,035,236 | [C][C][C][C][C@H1][Branch1][C][N][C][C][N][C][C@H1][C][O][C][C@H1][Ring1][Branch1][C][Ring1][Branch2] |
Cc1cc(C(=O)N(CCN(C)C)Cc2cccc(Cl)c2)nc(C)n1 | 347,854,551 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][C][Branch1][C][C][=N][Ring2][Ring1][#Branch1] |
CC(C)C1(CNCCOCCN(C)C)CCC1 | 687,279,289 | [C][C][Branch1][C][C][C][Branch1][=N][C][N][C][C][O][C][C][N][Branch1][C][C][C][C][C][C][Ring1][=C] |
C[C@@H]1CN(Cc2cnn(C)c2)C[C@H]1CCNC(=O)C#CC1CC1 | 1,102,963,151 | [C][C@@H1][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C@H1][Ring1][N][C][C][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1] |
C=CCOC[C@H](NC(=O)[C@H]1CCCN1C1CCCC1)C(=O)O | 909,765,657 | [C][=C][C][O][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O] |
CCC[C@@](COC)(N[C@@H]1C[C@H]1C1CC1)C(=O)O | 2,306,008,133 | [C][C][C][C@@][Branch1][Ring2][C][O][C][Branch1][N][N][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O] |
CN(Cc1cccc(Br)c1)C(=O)[C@H]1CCC[C@H]1CN | 89,458,311 | [C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][C][C][C][C@H1][Ring1][Branch1][C][N] |
O[C@@]1(c2cnc3n2CCCC3)CCCOC1 | 1,938,252,427 | [O][C@@][Branch1][=C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][C][O][C][Ring1][#C] |
CCN(CCNc1nc(C)cc(C#N)n1)C(=O)c1cncs1 | 1,106,692,364 | [C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=N][C][Branch1][C][C][=C][C][Branch1][Ring1][C][#N][=N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][N][=C][S][Ring1][Branch1] |
CC(C)c1ccccc1C(=O)N[C@@H](C)[C@H](C)NCc1ccn(C)n1 | 1,505,618,507 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] |
CCCNC[C@H]1CC[C@H](NC(=O)[C@@H](C)OCc2ccncc2)CC1 | 1,501,712,138 | [C][C][C][N][C][C@H1][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] |
C[C@H](F)[C@@H](N)CN1CCOC2(CCCC2)C1 | 1,988,649,381 | [C][C@H1][Branch1][C][F][C@@H1][Branch1][C][N][C][N][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2] |
C[C@@H](C[C@H]1CCCN1)NC1CCOCC1 | 86,495,506 | [C][C@@H1][Branch1][=Branch2][C][C@H1][C][C][C][N][Ring1][Branch1][N][C][C][C][O][C][C][Ring1][=Branch1] |
CC(C)[C@]1(C)CCN1CCC[C@H]1CNCCO1 | 2,252,723,367 | [C][C][Branch1][C][C][C@][Branch1][C][C][C][C][N][Ring1][Branch1][C][C][C][C@H1][C][N][C][C][O][Ring1][=Branch1] |
CN(C[C@@H]1CCN1C(=O)c1ccc(N(C)C)cc1)C(=O)C=C1CCC1 | 1,684,079,659 | [C][N][Branch2][Ring1][O][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Ring2] |
CN([C@H]1[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21)[C@](C)(CN)C1(C)CCC1 | 2,018,781,512 | [C][N][Branch2][Ring1][#Branch2][C@H1][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][N][Ring1][=N][C@][Branch1][C][C][Branch1][Ring1][C][N][C][Branch1][C][C][C][C][C][Ring1][Branch1] |
NC[C@@H]1C[C@@H]1[C@H](O)Cc1cccc(Cl)c1 | 715,575,372 | [N][C][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][Branch1][C][O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
CN(CCN(C)C(=O)c1cc2ccccc2[nH]1)C[C@H]1C[C@@]12CCOC2 | 1,422,228,402 | [C][N][Branch2][Ring1][Branch2][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C@H1][C][C@@][Ring1][Ring1][C][C][O][C][Ring1][Branch1] |
C[C@H]1Cc2ccccc2[C@H]1NC(=O)N1CCC(Cn2cncn2)CC1 | 332,980,801 | [C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring1][N] |
C[C@@H]1CCN(C(=O)C(=O)NC/C=C\CNC(=O)c2cnn[nH]2)C1 | 1,747,280,457 | [C][C@@H1][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C][=C][N][=N][NH1][Ring1][Branch1][C][Ring2][Ring1][=Branch1] |
Cc1ccnc(CN[C@H]2CC[C@H](N)C2)c1C | 1,936,354,864 | [C][C][=C][C][=N][C][Branch1][=N][C][N][C@H1][C][C][C@H1][Branch1][C][N][C][Ring1][=Branch1][=C][Ring1][=C][C] |
C[C@@H]1[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2CN1[C@H](CN)C1CCCC1 | 2,018,914,879 | [C][C@@H1][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][N][C][N][Ring1][#C][C@H1][Branch1][Ring1][C][N][C][C][C][C][C][Ring1][Branch1] |
CO[C@@H](COC[C@H]1CNCCO1)C1CCCC1 | 1,945,173,230 | [C][O][C@@H1][Branch1][N][C][O][C][C@H1][C][N][C][C][O][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] |
C[C@@H]1[C@H](N)CCN1[C@@H]1CCN(C(C)(C)C)C1 | 1,894,334,961 | [C][C@@H1][C@H1][Branch1][C][N][C][C][N][Ring1][=Branch1][C@@H1][C][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2] |
CC1(F)CCN(C[C@](N)(C(=O)O)C2CC2)CC1 | 1,946,953,116 | [C][C][Branch1][C][F][C][C][N][Branch2][Ring1][C][C][C@][Branch1][C][N][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1][C][C][Ring1][S] |
N#CCN1CC[C@H]2[C@H](CCCN2C(=O)c2ccc(C(N)=O)nc2)C1 | 1,021,753,164 | [N][#C][C][N][C][C][C@H1][C@H1][Branch2][Ring1][#Branch2][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][Ring1][=Branch2][C][Ring2][Ring1][Branch1] |
CC(C)c1cccc(OCC(=O)NCC2(C)CCC(C)(C)CC2)c1 | 1,536,373,994 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1] |
CC(C)[C@@H](CN)C(=O)N[C@H]1CN(Cc2ccccc2)CC2(CCC2)C1 | 2,033,737,395 | [C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][N][C][=Branch1][C][=O][N][C@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][S] |
NC(=O)C1CCN(c2ncccc2CNC(=O)C(=O)N2CCC[C@@H]2Cc2ccccc2)CC1 | 553,167,225 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring2][Ring1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=C] |
O=C(C1CC(C2CC2)C1)N1C[C@@H]2CCCN[C@@H]2C1 | 2,315,350,521 | [O][=C][Branch1][=C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch1][N][C][C@@H1][C][C][C][N][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2] |
Cc1c[nH]c(C(=O)N(C)CCCN(C)c2ccc(C#N)cn2)n1 | 1,112,189,806 | [C][C][=C][NH1][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=N][Ring2][Ring1][=Branch1] |
Cc1cccc(NC(=O)[C@H](C)OC(=O)CCSc2ccccc2Br)c1C | 744,758,401 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=C][Ring2][Ring1][Branch2][C] |
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H](C)C#N | 171,783,954 | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][#N] |
C1=C[C@H](CN(Cc2ccccc2)C2COC2)NC1 | 1,880,167,182 | [C][=C][C@H1][Branch2][Ring1][Ring2][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][Ring1][Ring2][N][C][Ring2][Ring1][C] |
CCCC1(C(=O)N[C@H]2C[C@@H](NC(=O)c3cc(C(C)(C)C)n[nH]3)C2)CC1 | 1,372,631,870 | [C][C][C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][=Branch2][C][Ring1][S][C][C][Ring2][Ring1][=Branch1] |
COc1ccccc1N1CC[C@@H](NC(=O)C(=O)N2CCN([C@@H](C)c3nccs3)CC2)C1 | 569,280,085 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C@@H1][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][C][Ring2][Ring1][#Branch1] |
COCCN(C[C@@H]1CCN[C@@H]1C(C)C)C1CC1 | 2,246,578,125 | [C][O][C][C][N][Branch1][=C][C][C@@H1][C][C][N][C@@H1][Ring1][Branch1][C][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
O=C(NCc1cc(Cl)ccc1Br)[C@@H]1NC[C@H]2CC[C@H]21 | 2,100,892,918 | [O][=C][Branch1][#C][N][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Br][C@@H1][N][C][C@H1][C][C][C@H1][Ring1][Ring2][Ring1][#Branch1] |
Cc1cccc([C@H](C)NC/C=C/CNC(=O)c2cnn3cccnc23)c1 | 1,497,654,779 | [C][C][=C][C][=C][C][Branch2][Ring1][N][C@H1][Branch1][C][C][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][C][=N][N][C][=C][C][=N][C][=Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2] |
C[C@@H](N[C@@H]1CCC[C@@H](O)[C@H]1O)c1cc(Br)ccc1F | 2,333,441,531 | [C][C@@H1][Branch1][=C][N][C@@H1][C][C][C][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F] |
CCN1CCC[C@H]1CNC1CC(n2ccnc2)C1 | 1,968,370,702 | [C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2] |
Cc1ccc(NC(=O)CN(C)C(=O)C(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)cc1 | 437,137,691 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][N][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=Ring1][=N][C][=C][Ring2][Ring1][=C] |
O=C(NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1ccc([N+](=O)[O-])c3c1OCO3)C2)[C@@H]1[C@H]2COC[C@H]21 | 1,782,802,160 | [O][=C][Branch2][Ring2][=N][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C][O][Ring1][Branch1][C][Ring2][Ring1][Branch2][C@@H1][C@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][=Bra... |
Cc1nnc(CC(=O)Nc2cc([C@H]3CCCCN3C(=O)c3ccc4c(c3)CNC4=O)[nH]n2)o1 | 1,817,535,949 | [C][C][=N][N][=C][Branch2][Ring2][=C][C][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][=N][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][Ring1][=Branch1][=O][NH1][N][=Ring2][Ring1][#Branch1][O][Ring2][Ring1][S] |
C[C@@H]1CN(c2c(F)cccc2C(=N)N)C[C@H]1F | 2,247,109,462 | [C][C@@H1][C][N][Branch1][P][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=N][N][C][C@H1][Ring1][#C][F] |
CC[C@H](NC(=O)c1cnc2ccnn2c1C(F)F)[C@H]1CCCOC1 | 1,412,273,101 | [C][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=N][C][=C][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][C][Branch1][C][F][F][C@H1][C][C][C][O][C][Ring1][=Branch1] |
CC(C)[C@@H]1NCC[C@@H]1NC(=O)[C@@H]1C2C[C@@H]3C1[C@@H]3C2 | 2,071,110,927 | [C][C][Branch1][C][C][C@@H1][N][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][C][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
C[C@](O)(CO)COc1ccc(Cl)cc1F | 1,960,831,496 | [C][C@][Branch1][C][O][Branch1][Ring1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] |
CC(=O)Nc1c(C)ccc(N[C@H](C)c2ccc(Br)cc2C(F)(F)F)c1C | 682,909,963 | [C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][Branch2][Ring1][=Branch2][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Branch1][C] |
CCSc1cccc(NC(=O)C(N)=O)c1 | 181,195,917 | [C][C][S][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][N][=O][=C][Ring1][N] |
Cc1ccc(OC2CCN(c3nnc(-c4ncccc4C)n3Cc3cccs3)CC2)cc1 | 579,569,453 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][O][C][C][C][N][Branch2][Ring1][O][C][=N][N][=C][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][#C] |
Cc1nnccc1CN1CCCC[C@H]1[C@H](C)O | 2,251,611,031 | [C][C][=N][N][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C@H1][Branch1][C][C][O] |
CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H](C(=O)NC[C@@H]2CCCO2)CC1 | 1,964,826,191 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][S] |
CO[C@@H]1CC[C@H]1N[C@H](C(=O)O)C1(C)CC1 | 1,930,416,325 | [C][O][C@@H1][C][C][C@H1][Ring1][Ring2][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Ring1][Ring2] |
CCC1CCC2(CC1)NC(=O)N(CC(=O)NS(=O)(=O)c1ccc(Cl)cn1)C2=O | 732,610,033 | [C][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=O] |
CC(C)SCC(=O)N[C@@H]1CC[C@H](CNC(=O)/C=C\c2ccc[nH]2)C1 | 1,344,266,853 | [C][C][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][NH1][Ring1][Branch1][C][Ring1][S] |
C[C@@H](N)[C@@H](O)[C@H]1CCCN1C(=O)OC(C)(C)C | 1,951,730,631 | [C][C@@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC[C@H](N)Cc1cnc(N2CC[C@H]3CC[C@H]32)nc1 | 1,924,437,319 | [C][C][C@H1][Branch1][C][N][C][C][=C][N][=C][Branch1][N][N][C][C][C@H1][C][C][C@H1][Ring1][Ring2][Ring1][#Branch1][N][=C][Ring1][=N] |
Cc1ccc(OCCC(=O)N[C@H](C)[C@@H](C)NCc2ccon2)cc1C | 1,409,356,115 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][C][C][=C][O][N][=Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1][C] |
CC1CC(C)(C[C@](C)(O)C[C@@H]2COCCN2)C1 | 2,246,451,129 | [C][C][C][C][Branch1][C][C][Branch2][Ring1][C][C][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][Ring1][S] |
CN(C[C@@H]1CCC[C@@H]2C[C@H]21)c1cnc(N)c(N)n1 | 2,085,477,377 | [C][N][Branch1][=N][C][C@@H1][C][C][C][C@@H1][C][C@H1][Ring1][Ring1][Ring1][#Branch1][C][=C][N][=C][Branch1][C][N][C][Branch1][C][N][=N][Ring1][Branch2] |
CCN(CC)C[C@@H](O)c1cc(C)nnc1C | 1,975,772,051 | [C][C][N][Branch1][Ring1][C][C][C][C@@H1][Branch1][C][O][C][=C][C][Branch1][C][C][=N][N][=C][Ring1][#Branch1][C] |
COCCNC(=N)N1CCc2c(C)cccc2C1 | 2,051,566,408 | [C][O][C][C][N][C][=Branch1][C][=N][N][C][C][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O] |
O=C(O)C1CC(O)(c2ccc(F)c(F)c2F)C1 | 125,066,247 | [O][=C][Branch1][C][O][C][C][C][Branch1][C][O][Branch1][S][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][Ring1][=C] |
CC[C@@H]1CN(C[C@@H]2CCCCN2C)CCC1=O | 1,942,439,020 | [C][C][C@@H1][C][N][Branch1][O][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C][C][C][Ring1][=C][=O] |
Cc1ccc(=N[C@@H]2CCN(C(=O)OC(C)(C)C)[C@@H](C3CC3)C2)[nH]n1 | 2,021,206,820 | [C][C][C][=C][C][=Branch2][Ring1][S][=N][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][S][NH1][N][=Ring2][Ring1][#Branch1] |
COCCCNC(=O)[C@@H](C#N)C(=O)CCc1ccc(C#N)cc1 | 125,137,441 | [C][O][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] |
C=C/C(C)=C/CC(=O)NC1(CNC(=O)[C@]23CCCC[C@H]2OCC3)CC1 | 1,738,966,330 | [C][=C][/C][Branch1][C][C][=C][/C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@][C][C][C][C][C@H1][Ring1][=Branch1][O][C][C][Ring1][=Branch2][C][C][Ring1][S] |
Nc1cc(Br)c(F)cc1NC[C@]12CCCC[C@H]1CC2 | 2,273,383,395 | [N][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][=C][Ring1][Branch2][N][C][C@][C][C][C][C][C@H1][Ring1][=Branch1][C][C][Ring1][Branch2] |
C[C@@H]1C[C@]2(C(=O)NC[C@@H](O)C3CCC3)C[C@@H]12 | 1,977,046,053 | [C][C@@H1][C][C@][Branch1][P][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][C][C][C][Ring1][Ring2][C][C@@H1][Ring1][#C][Ring1][=N] |
CCNCCOCCOCc1ccc(I)c(Br)c1 | 2,325,201,630 | [C][C][N][C][C][O][C][C][O][C][C][=C][C][=C][Branch1][C][I][C][Branch1][C][Br][=C][Ring1][Branch2] |
Cc1coc([C@@H](NN)c2ccsn2)c1 | 716,114,823 | [C][C][=C][O][C][Branch1][=N][C@@H1][Branch1][Ring1][N][N][C][C][=C][S][N][=Ring1][Branch1][=C][Ring1][=N] |
CO[C@](C)(CO)CNc1ccc2c(c1)ncn2C | 2,219,492,492 | [C][O][C@][Branch1][C][C][Branch1][Ring1][C][O][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C] |
CC(C)[C@H](O)C(C)(C)CN(C)C[C@@H]1CCOC1 | 2,301,945,065 | [C][C][Branch1][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][C@@H1][C][C][O][C][Ring1][Branch1] |
CCOCc1nnc(N2CCN(CC(F)(F)F)CC2)n1Cc1ccc(Cl)c(OC)c1 | 1,516,606,095 | [C][C][O][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][N][Ring1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] |
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1c(F)ccc(O)c1F)C2)c1ccn(C(F)F)n1 | 1,798,163,955 | [O][=C][Branch2][Ring2][=Branch1][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][F][C][Ring2][Ring1][Ring1][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][F][F][N][=Ring1][Branch2] |
CCOCCCN1CC[C@H](NC(=O)c2ncoc2C2CC2)[C@H]1CC | 1,656,749,374 | [C][C][O][C][C][C][N][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C@H1][Ring1][S][C][C] |
C[C@H]([C@H]1CC1(C)C)N(C)C1[C@H]2CNC[C@H]1C2 | 2,244,290,711 | [C][C@H1][Branch1][#Branch2][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C][N][Branch1][C][C][C][C@H1][C][N][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch1] |
CC1=NO[C@@H](CNS(=O)(=O)[C@H]2CC(=O)N(C3CC3)C2)C1 | 867,349,981 | [C][C][=N][O][C@@H1][Branch2][Ring1][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][Ring2][Ring1][Ring1] |
CC1(C)CC[C@@H](N(CCCO)C2CCC2)CN1 | 1,950,238,470 | [C][C][Branch1][C][C][C][C][C@@H1][Branch1][=C][N][Branch1][Branch1][C][C][C][O][C][C][C][C][Ring1][Ring2][C][N][Ring1][S] |
C[C@H](CN(C)C)N1C[C@H]2CCCC[C@]2(CO)C1 | 2,216,727,700 | [C][C@H1][Branch1][#Branch1][C][N][Branch1][C][C][C][N][C][C@H1][C][C][C][C][C@][Ring1][=Branch1][Branch1][Ring1][C][O][C][Ring1][O] |
CCCc1nc([C@@H](O)CCOCC)ns1 | 1,959,653,749 | [C][C][C][C][=N][C][Branch1][#Branch2][C@@H1][Branch1][C][O][C][C][O][C][C][=N][S][Ring1][N] |
O=C(NCc1noc(-c2cccc(Br)c2)n1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 | 477,128,792 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][=N][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][Ring1][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=C][Ring1][N] |
CC[C@@](N)(COC)CN(C)[C@H](C)CF | 2,241,727,381 | [C][C][C@@][Branch1][C][N][Branch1][Ring2][C][O][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][F] |
CC[C@H]1CCCC[C@@H]1C(=O)NCCC1(CNC(=O)c2cocn2)CC1 | 1,452,578,499 | [C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][O][C][=N][Ring1][Branch1][C][C][Ring1][N] |
CCN[C@H](C)c1nnc([C@]2(C)CCCO2)o1 | 87,231,322 | [C][C][N][C@H1][Branch1][C][C][C][=N][N][=C][Branch1][O][C@][Branch1][C][C][C][C][C][O][Ring1][=Branch1][O][Ring1][O] |
COc1ccccc1-c1nn(C)cc1C(=O)NS(=O)(=O)c1cnc(NC(C)=O)s1 | 805,947,689 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][Ring1][=Branch2] |