smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCN(CC(F)(F)F)[C@H]1CCCCN(C(=O)CCc2ccc(OC)cc2OC)C1=O | 1,855,419,811 | [C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C@H1][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][Ring2][Ring1][Branch1][=O] |
CCN(c1nnc(CC(C)C)n1C[C@H]1CCc2nccn2C1)C1CC1 | 1,515,422,331 | [C][C][N][Branch2][Ring1][=C][C][=N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][C][C@H1][C][C][C][=N][C][=C][N][Ring1][Branch1][C][Ring1][=Branch2][C][C][C][Ring1][Ring1] |
CCN(C(=O)CCn1ccccc1=O)[C@H](C)Cc1ccc(OC)cc1 | 108,983,161 | [C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] |
CC[C@H](CC(=O)NC[C@H](C)CNC(=O)CC1(O)CCC1)C(C)(C)C | 1,432,966,780 | [C][C][C@H1][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] |
C#CCCCC(=O)N[C@@H]1CCCN(C(=O)[C@@H]2[C@H]3COC[C@H]32)[C@H]1C | 1,756,622,667 | [C][#C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C@H1][Ring1][=C][C] |
CN(C)c1ccncc1[C@@H](N)[C@@]1(NC(=O)OC(C)(C)C)CC[C@@H]2C[C@@H]21 | 2,317,401,106 | [C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][N][C@@][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][=C] |
C[C@H]1CC[C@@H]1C(=O)NC[C@@]1(O)CC[C@@H](C)C1 | 2,211,332,374 | [C][C@H1][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@@][Branch1][C][O][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1] |
CCN(C(=O)C[C@H](C)n1cccc1)[C@@H]1CCN(C(=O)C2(C)CC2)C1 | 1,416,154,715 | [C][C][N][Branch1][P][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][N][C][=C][C][=C][Ring1][Branch1][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][O] |
C1C[C@H]2C[C@@H](C1)N2C[C@@H]1C[C@H]2COCC[C@@H]2O1 | 2,021,532,871 | [C][C][C@H1][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][Ring1][Branch1][C][C@@H1][C][C@H1][C][O][C][C][C@@H1][Ring1][=Branch1][O][Ring1][=Branch2] |
CC(C(=O)N1CCC(NC(=O)CC[C@@H]2CCCCO2)CC1)=C1CCC1 | 1,758,292,742 | [C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][C][Ring1][P][=C][C][C][C][Ring1][Ring2] |
CC[C@@H]1CC[C@H](CNC[C@@]2(C)CNC[C@@H]2C)O1 | 1,911,041,440 | [C][C][C@@H1][C][C][C@H1][Branch1][#C][C][N][C][C@@][Branch1][C][C][C][N][C][C@@H1][Ring1][=Branch1][C][O][Ring1][#C] |
CC(C)(C)CC(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)CCn1cccc1 | 1,427,237,200 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][Ring1][Branch1] |
CC(C)C(=O)NCCn1c(-c2ccccn2)nnc1N1CCC(NC(=O)C2CC2)CC1 | 1,706,238,865 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][N] |
C[C@@H]1CN(C)CC[C@H]1N(C)C1(CN)CCC1 | 385,159,113 | [C][C@@H1][C][N][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][N][Branch1][C][C][C][Branch1][Ring1][C][N][C][C][C][Ring1][=Branch1] |
O=C(CSc1nnc(-c2ccc3ccccc3c2)o1)N[C@@H](CO)[C@@H](O)C1CCCCC1 | 1,642,804,142 | [O][=C][Branch2][Ring1][#Branch2][C][S][C][=N][N][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][Ring1][#C][N][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1] |
C[C@@H](CBr)N1CCN(c2nc3c(s2)CCCC3)CC1 | 2,113,064,494 | [C][C@@H1][Branch1][Ring1][C][Br][N][C][C][N][Branch1][S][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][#C] |
CCN(Cc1ccc(C(=O)N(C)C)cc1)c1nnc(C)n1CCC(=O)NC1CCCCC1 | 1,295,577,963 | [C][C][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] |
CCc1noc(C[C@]2(O)CCCN([C@@H]3CCN(c4ccc(Cl)c(Cl)c4)C3=O)C2)n1 | 856,675,789 | [C][C][C][=N][O][C][Branch2][Ring2][=Branch2][C][C@][Branch1][C][O][C][C][C][N][Branch2][Ring1][=Branch2][C@@H1][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=N][=O][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][O] |
C#CCO[C@@H](C)C(=O)N[C@@]1(CO)CCCN(C(=O)CCCC=C)C1 | 1,055,946,840 | [C][#C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@][Branch1][Ring1][C][O][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][C][=C][C][Ring1][#C] |
Cc1cc(CN2CCCC3(C2)CN(C(=O)CCCC(C)C)C3)nn1C | 1,369,149,096 | [C][C][=C][C][Branch2][Ring1][#C][C][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][C][Ring1][=N][=N][N][Ring2][Ring1][#Branch1][C] |
CSc1nccc([C@@]2(OCCN)CC[C@@H]2OCc2ccccc2)n1 | 2,252,267,403 | [C][S][C][=N][C][=C][C][Branch2][Ring1][#Branch1][C@@][Branch1][Branch1][O][C][C][N][C][C][C@@H1][Ring1][Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] |
CCN[C@H](C[C@@H]1C[C@@H]1OC)[C@](C)(O)CC1CC1 | 2,014,595,964 | [C][C][N][C@H1][Branch1][=Branch2][C][C@@H1][C][C@@H1][Ring1][Ring1][O][C][C@][Branch1][C][C][Branch1][C][O][C][C][C][C][Ring1][Ring1] |
C=CCCCC(=O)N1C[C@H](O)[C@@H](N(C)C(=O)C2(F)CCOCC2)C1 | 1,049,000,279 | [C][=C][C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring2][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][F][C][C][O][C][C][Ring1][#Branch1][C][Ring1][P] |
CO[C@H](C)CN(C)[C@H](CN)C1CC2(CC2)C1 | 1,986,287,709 | [C][O][C@H1][Branch1][C][C][C][N][Branch1][C][C][C@H1][Branch1][Ring1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1] |
CCc1nn(C)c(C[C@@H](O)C(C)(C)C(F)F)c1Br | 698,478,168 | [C][C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][C][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][F][=C][Ring1][#C][Br] |
O=C(c1ncc(Cl)s1)[C@H](O)c1ccc(-c2cccs2)s1 | 2,237,919,104 | [O][=C][Branch1][O][C][=N][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][#Branch2] |
CCNC(=S)NCC(=O)N1CCCC[C@@H]1c1cc(NC(=O)Cc2cc(C)no2)n[nH]1 | 1,815,714,859 | [C][C][N][C][=Branch1][C][=S][N][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][=N][NH1][Ring1][#C] |
CN(C[C@@](C)(N)C(C)(C)O)c1ccc(F)cc1 | 2,008,798,210 | [C][N][Branch1][P][C][C@@][Branch1][C][C][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
COC[C@H](O)[C@H](N)C[C@@H]1CCC[C@@H]1C | 1,930,298,201 | [C][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C] |
CCCC1(NC(=O)C2(OC)CCNCC2)CC1 | 379,437,105 | [C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][C][C][N][C][C][Ring1][Branch2][C][C][Ring1][=C] |
CC[C@@H](OC)C(=O)NCCCN(C)C(=O)C1CCC(C)(C)CC1 | 1,758,344,350 | [C][C][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2] |
CC[C@H](C)CC(=O)NC1(C)CCN(CCOC[C@@H]2CCCO2)CC1 | 1,569,571,378 | [C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][N][Branch1][N][C][C][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][S] |
CCCC[C@H](C)N[C@@H]1CCC[C@H]1C(N)=O | 1,962,117,199 | [C][C][C][C][C@H1][Branch1][C][C][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][N][=O] |
COc1cccc(-c2nnc(CCCN)o2)c1 | 11,585,934 | [C][O][C][=C][C][=C][C][Branch1][=C][C][=N][N][=C][Branch1][Branch1][C][C][C][N][O][Ring1][=Branch2][=C][Ring1][#C] |
NN[C@@H](C[C@@H]1CCC12CCC2)c1ccnnc1 | 2,022,100,318 | [N][N][C@@H1][Branch1][=N][C][C@@H1][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring2][C][=C][C][=N][N][=C][Ring1][=Branch1] |
CC1=C[C@H](CN2C(=O)C3=C(CCCC3)C2=O)[C@H](C(C)C)C[C@H]1Cc1nc2cccc(C)c2[nH]1 | 2,356,286,891 | [C][C][=C][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][C@H1][Ring2][Ring1][Branch1][C][C][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] |
CC1CC([C@@H](N)CN2CC[C@H]3C[C@H]2CO3)C1 | 1,994,087,169 | [C][C][C][C][Branch2][Ring1][C][C@@H1][Branch1][C][N][C][N][C][C][C@H1][C][C@H1][Ring1][=Branch1][C][O][Ring1][Branch1][C][Ring1][#C] |
C[C@H](NC(=O)Cc1cc2ccccc2o1)[C@H](C)NC(=O)C(C)(F)F | 1,508,457,812 | [C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][F][F] |
CCOP(=O)(OCC)[C@@H](O)CN1CCC[C@H]1CN1CCCCC1 | 851,747,591 | [C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][C@@H1][Branch1][C][O][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][C][C][C][Ring1][=Branch1] |
CC1(C)C[C@]1(C)[C@H](CN)N1CC[C@@H]2COC[C@@H]21 | 2,021,414,713 | [C][C][Branch1][C][C][C][C@][Ring1][Ring2][Branch1][C][C][C@H1][Branch1][Ring1][C][N][N][C][C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][Branch2] |
C/C=C(/C)C(=O)NC[C@H]1C[C@@H](NC(=O)[C@H](C)Oc2cccc(F)c2)C1 | 1,702,493,953 | [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][P] |
CC1(C)CC[C@@H](C(=O)NC(C)(C)C2CC2)N1 | 1,982,925,659 | [C][C][Branch1][C][C][C][C][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][Ring1][N][Ring1][#C] |
CCOc1ccc(OCC)c([C@@H](C)N[C@H]2CCOC3(CCCC3)C2)c1 | 127,114,034 | [C][C][O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C@H1][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] |
CCSCCC(=O)N1C[C@H]2C[C@@H](NCC(=O)NCC#N)C[C@H]1C2 | 1,108,627,844 | [C][C][S][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][Branch1][O][N][C][C][=Branch1][C][=O][N][C][C][#N][C][C@H1][Ring1][#C][C][Ring1][=C] |
CC[C@@H](C)c1nnc(N2CCCN(Cc3noc(C)n3)CC2)n1C[C@H](OC)C(C)(C)C | 1,545,507,410 | [C][C][C@@H1][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][C][C][N][Branch1][N][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][N][Ring2][Ring1][Ring1][C][C@H1][Branch1][Ring1][O][C][C][Branch1][C][C][Branch1][C][C][C] |
Cc1ccc(N2N=C(Br)C[C@@H]2C(=O)N2CCCCCCNC(=O)CC2)cc1 | 1,648,596,804 | [C][C][=C][C][=C][Branch2][Ring1][#C][N][N][=C][Branch1][C][Br][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][Ring1][N][C][=C][Ring2][Ring1][#Branch2] |
Cc1ccc(C)c(C2=NO[C@H](C(=O)NNc3cc(Cl)ccn3)C2)c1 | 1,566,872,642 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][C][=N][O][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][N][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][C][Ring1][S][=C][Ring2][Ring1][#Branch1] |
CC(C)OC[C@H](N)[C@@H](O)CCCC1CC1 | 1,929,415,644 | [C][C][Branch1][C][C][O][C][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C][C][C][C][C][C][Ring1][Ring1] |
CC(=O)N[C@@H](C)C(=O)N[C@@H]1CN(C(=O)c2ccc(C)o2)C[C@H]1O | 1,384,718,340 | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][C@H1][Ring1][=N][O] |
CCOC(=O)c1c(NC(=O)CN[C@H](COC)[C@H]2CCCOC2)sc2c1CC[C@H](C)C2 | 1,654,810,160 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C@H1][Branch1][Ring2][C][O][C][C@H1][C][C][C][O][C][Ring1][=Branch1][S][C][=C][Ring2][Ring1][Ring2][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1] |
CCCNC(=O)Cn1c(-c2ccccc2C)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1 | 1,695,438,382 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Ring1][N][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N] |
CN[C@H](CC(=O)NC1CC(COCc2ccccc2)C1)C(F)(F)F | 1,944,664,578 | [C][N][C@H1][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][Branch1][C][F][Branch1][C][F][F] |
O=C(Cn1cccn1)N1CC[C@@]2(CCCCN2Cc2ccccc2)C1 | 1,853,261,437 | [O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C@@][Branch1][P][C][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] |
CC[C@](CN)([C@@H]1CCOC1)N(C)C[C@@H]1C[C@@H]1C | 310,187,654 | [C][C][C@][Branch1][Ring1][C][N][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][N][Branch1][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C] |
NC[C@H]1[C@H]2CN(Cc3cnn(C4CC4)c3)CC[C@@H]21 | 2,066,702,002 | [N][C][C@H1][C@H1][C][N][Branch1][S][C][C][C][=N][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][Branch2][C][C][C@@H1][Ring1][#C][Ring1][S] |
C[C@@H](C(=O)N[C@@]1(C)CCN(c2nccnc2C#N)C1)n1cncn1 | 1,110,752,426 | [C][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][C][C][N][Branch1][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][C][Ring1][=C][N][C][=N][C][=N][Ring1][Branch1] |
C[C@H](c1nc(Cc2ccc(F)cc2)no1)N1CCC[C@@H](N(C)C)C1 | 1,413,957,265 | [C][C@H1][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][=N][N][C][C][C][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring1][=Branch2] |
C[C@@H](N)CCCCN1CCN(C)C2(CC2)C1 | 1,987,899,475 | [C][C@@H1][Branch1][C][N][C][C][C][C][N][C][C][N][Branch1][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch2] |
CCC(C)(C)c1ccc([C@@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)cc1 | 963,841,036 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][#Branch1][C@@H1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][Ring1][#C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][N] |
CCCNC[C@@H](C)O[C@@H](COC)C(C)(C)O | 2,244,909,932 | [C][C][C][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][Ring2][C][O][C][C][Branch1][C][C][Branch1][C][C][O] |
COc1ccc(CN[C@H]2C[C@H](NC(=O)[C@@H]3CCC(=O)N3)C2)cc1C#N | 1,020,950,695 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C@H1][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1][C][#N] |
Cc1c([N+](=O)[O-])ccnc1CS[C@@H](C)CN | 386,561,370 | [C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][N][=C][Ring1][=Branch2][C][S][C@@H1][Branch1][C][C][C][N] |
CC[C@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CCc2cccc(C)n2)CCN1CCOC | 1,293,584,331 | [C][C][C@H1][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][N][Ring1][O][C][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][C][N][Ring2][Ring1][#Branch2][C][C][O][C] |
CO[C@@H]1CC[C@@H]2OCCN(CC(=O)N3CCc4sccc4[C@H]3c3ccccc3)[C@H]2C1 | 534,381,514 | [C][O][C@@H1][C][C][C@@H1][O][C][C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C@H1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Ring1][Branch2][C][Ring2][Ring1][N] |
Cc1cc(C(=O)N[C@H](CNC(=O)/C=C/C2CC2)C(C)(C)C)c(C)[nH]1 | 1,739,098,804 | [C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][/C][=C][/C][C][C][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][C][NH1][Ring2][Ring1][#Branch1] |
Cc1ccc(C(=O)N[C@@H]2CC[C@H](CO)C2)n1C | 1,942,367,690 | [C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1][N][Ring1][#C][C] |
CCC[C@@]1(NCC[C@H]2CCCNC2)CCOC1 | 378,847,450 | [C][C][C][C@@][Branch1][N][N][C][C][C@H1][C][C][C][N][C][Ring1][=Branch1][C][C][O][C][Ring1][=C] |
Cc1cocc1C(=O)N[C@@H]1CCC[C@H]1N | 705,262,589 | [C][C][=C][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][N] |
COc1cc(Br)cc([C@]2(N)CC[C@H]3CN(C)C[C@@H]32)c1 | 2,136,332,503 | [C][O][C][=C][C][Branch1][C][Br][=C][C][Branch2][Ring1][Ring1][C@][Branch1][C][N][C][C][C@H1][C][N][Branch1][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2][=C][Ring1][P] |
O=C(c1cc(S(=O)(=O)NCc2ccccc2)ccc1O)N1CCC[C@H]1c1cccnc1 | 1,628,954,086 | [O][=C][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][P][O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] |
Cc1coc(C(=O)N[C@H]2CCC[C@H](N)CC2)c1 | 1,946,690,421 | [C][C][=C][O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Branch1][C][N][C][C][Ring1][Branch2][=C][Ring1][S] |
CS[C@H](C)C(=O)NC[C@H]1CCCN1C(=O)C(C)(C)CC(F)F | 1,415,739,656 | [C][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][F][F] |
CCC1(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)[C@@H](C)OCC2CC2)CC1 | 1,452,801,464 | [C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][=Branch1] |
Cc1cc(=O)c(C(=O)NC[C@@H]2C[C@@H]2[C@H]2C[C@@H]2C)nn1-c1ccccc1 | 899,418,383 | [C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][C][C@@H1][Ring1][Ring1][C][=N][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1cccc([C@H](CNC(=O)NCCS(=O)(=O)NC(C)(C)C)N2CCOCC2)c1 | 515,462,480 | [C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][N] |
CCC1CCC(OC(=O)[C@H](O)[C@@H](C)N)CC1 | 2,212,623,053 | [C][C][C][C][C][C][Branch1][#C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][N][C][C][Ring1][=C] |
COC(=O)[C@@H]1CC=C[C@H](OC(=O)[C@@H]2C[C@@H]2F)C1 | 1,526,024,663 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][=C][C@H1][Branch1][N][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][F][C][Ring1][=N] |
CCNc1ncc(F)c(NC[C@@H]2CCOC2)n1 | 132,915,140 | [C][C][N][C][=N][C][=C][Branch1][C][F][C][Branch1][#Branch2][N][C][C@@H1][C][C][O][C][Ring1][Branch1][=N][Ring1][=C] |
COC(=O)c1c(OC)ccc(S(=O)(=O)NCc2cnc(-c3ccccc3)s2)c1OC | 1,337,119,143 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][=C][Ring2][Ring1][Branch2][O][C] |
CCn1cccc1C(=O)N1CCCN(C(=O)C(C)=C2CCC2)CC1 | 941,001,560 | [C][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][C][C][Ring1][Ring2][C][C][Ring1][#C] |
CNC[C@]1(C)CCN(CCCn2ccnc2)C1 | 230,905,221 | [C][N][C][C@][Branch1][C][C][C][C][N][Branch1][O][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=C] |
CC1(N=c2ccc(C(F)(F)F)n[nH]2)CC(O)C1 | 1,972,053,496 | [C][C][Branch2][Ring1][Ring2][N][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][NH1][Ring1][#Branch2][C][C][Branch1][C][O][C][Ring1][S] |
C=CCn1c(S)nc2cc(C(=O)N(C)[C@@H](C)c3ccc(Cl)cc3Cl)ccc2c1=O | 43,731,420 | [C][=C][C][N][C][Branch1][C][S][=N][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=Branch2][=O] |
C[C@@]1(C(=O)O)C[C@H](Nc2ncc(Cl)cc2Br)CCO1 | 2,092,419,407 | [C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][=C][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br][C][C][O][Ring2][Ring1][C] |
Cc1csc([C@H](C)NC(=O)N2CC[C@@](CO)(c3ccccc3)C2)n1 | 361,974,126 | [C][C][=C][S][C][Branch2][Ring1][#C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C@@][Branch1][Ring1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=N][Ring2][Ring1][#Branch1] |
Cc1nnc(CC(=O)N[C@@H](C)CNC(=O)C2CCN(C)CC2)o1 | 1,408,211,964 | [C][C][=N][N][=C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][O][Ring2][Ring1][=Branch1] |
Cc1cc(CN[C@@H](CNC(=O)C2(CCF)CC2)C2CC2)sn1 | 1,389,656,478 | [C][C][C][=C][Branch2][Ring1][O][C][N][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][S][N][=Ring2][Ring1][Branch1] |
NC/C=C/CNc1nccc2ccc(O)cc12 | 236,179,199 | [N][C][/C][=C][/C][N][C][=N][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][O][Ring1][#Branch1] |
CN(C(=O)c1ccncc1NN)[C@H]1C[C@@H]2C[C@@H]2C1 | 2,222,648,300 | [C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][N][N][C@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
CS[C@H](C)C(=O)NC/C=C\CN[C@@H](C)c1nc2ccccc2o1 | 1,497,533,586 | [C][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C@@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] |
O=C(c1ccnn1C(F)F)[C@@]1(O)C=CCC1 | 1,903,332,907 | [O][=C][Branch1][=N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][F][F][C@@][Branch1][C][O][C][=C][C][C][Ring1][=Branch1] |
Cc1cccc([C@@H](O)CNc2ccc(Cl)cc2Br)c1 | 2,113,304,953 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][O][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br][=C][Ring2][Ring1][C] |
O=C(Nc1cc(C(F)(F)F)ccc1-n1cccn1)c1cccc(Oc2nccs2)c1 | 605,616,350 | [O][=C][Branch2][Ring1][O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][O][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][N] |
CCN(CC)S(=O)(=O)CCNc1cc(Br)ccc1C | 311,849,922 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C] |
C#CCCCCC(=O)NCCN(c1ncc(F)cn1)C1CC1 | 1,101,313,344 | [C][#C][C][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
CC(C)Nc1ccc(C(=O)Nc2ccc(NS(=O)(=O)Cc3ccccc3)cn2)cn1 | 477,464,030 | [C][C][Branch1][C][C][N][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][P][C][=N][Ring2][Ring1][#Branch2] |
O[C@@H](c1c(F)cccc1Br)C1(CC(F)(F)F)CCC1 | 2,116,776,992 | [O][C@@H1][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br][C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Ring1][=Branch2] |
CCC1(NC(=O)c2ccnc(N)c2F)CCC1 | 97,875,536 | [C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][F][C][C][C][Ring1][#C] |
CC[C@@H](N)C(C)(C)CN1CCO[C@H](C2CC2)C1 | 2,014,758,312 | [C][C][C@@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][C][N][C][C][O][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] |
Cc1cc(C(=O)N[C@H]2CCCC23CNC3)sc1Br | 1,918,966,558 | [C][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C][Ring1][Branch1][C][N][C][Ring1][Ring2][S][C][=Ring1][S][Br] |