smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCO[C@H](CNC[C@@H]1CCCN(C(=O)c2cccn2CC)C1)C1CC1 | 1,480,305,041 | [C][C][O][C@H1][Branch2][Ring1][O][C][N][C][C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][#C][C][C][C][Ring1][Ring1] |
COC(=O)CCc1c(C)nn(-c2ccc(C(=O)N[C@@H](CC(C)C)CN(C)C)cc2)c1C | 1,640,179,983 | [C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][N][Branch1][C][C][C][C][=C][Ring2][Ring1][C][C][=Ring2][Ring1][Branch2][C] |
CC(=O)N/C(C)=C/C(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H]1C[C@H]1c1ccc(F)c(F)c1)CCO2 | 1,782,620,794 | [C][C][=Branch1][C][=O][N][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][N][C][C][C@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][O][Ring2][Ring1][Ring2] |
COC[C@](OCCN)(c1ccc[nH]1)C1CC1 | 2,245,734,920 | [C][O][C][C@][Branch1][Branch1][O][C][C][N][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][C][C][C][Ring1][Ring1] |
O=C(N[C@@H]1CCN(c2cnnc(O)c2Cl)C1)C(F)(F)c1ccc(Br)cc1 | 1,606,642,216 | [O][=C][Branch2][Ring1][#Branch1][N][C@@H1][C][C][N][Branch1][=N][C][=C][N][=N][C][Branch1][C][O][=C][Ring1][#Branch1][Cl][C][Ring1][=N][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
COC[C@H]1CCN(c2nnc([C@@H]3CCOC3)n2Cc2ccsc2Br)C1 | 1,315,914,160 | [C][O][C][C@H1][C][C][N][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][C][=C][S][C][=Ring1][Branch1][Br][C][Ring2][Ring1][=Branch1] |
CN(C[C@H]1C[C@@H]1CF)c1cnccc1C=O | 1,989,260,046 | [C][N][Branch1][=Branch2][C][C@H1][C][C@@H1][Ring1][Ring1][C][F][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=O] |
CCO[C@@H]1CN(C(=O)c2ccc[nH]2)C[C@H]1CNCCC1=CCCCC1 | 1,691,741,160 | [C][C][O][C@@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][C@H1][Ring1][N][C][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1] |
Cc1ccc(NC(=O)C[C@@H]2C[C@H](N)CCO2)cc1Br | 1,966,800,309 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C@@H1][C][C@H1][Branch1][C][N][C][C][O][Ring1][#Branch1][C][=C][Ring1][P][Br] |
Cc1ncoc1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnc(O)c2ccn(C)c12 | 1,798,428,655 | [C][C][N][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][O][C][C][=C][N][Branch1][C][C][C][Ring1][O][=Ring1][=Branch1] |
CCCNC(=O)[C@H](C)N1CC(N(C)C(=O)[C@@H]2CCN(C)C2=O)C1 | 1,277,645,482 | [C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][#C] |
COc1ccc(S(=O)(=O)N(C)Cc2ccc3c(c2)OCO3)cc1[C@]1(C)NC(=O)NC1=O | 615,152,756 | [C][O][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][C@][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O] |
CSCC(=O)NC[C@]1(C)CCN(C(=O)c2occc2C(C)C)C1 | 1,394,440,596 | [C][S][C][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][Branch1][C][C][C][C][Ring1][S] |
CS[C@@H]1CC[C@@H](N[C@H](C)CCN)C1 | 1,928,531,067 | [C][S][C@@H1][C][C][C@@H1][Branch1][=Branch2][N][C@H1][Branch1][C][C][C][C][N][C][Ring1][O] |
CC(C)C(=O)NCC1(N[C@H](C)C(=O)Nc2ccc(Cl)cc2)CC1 | 1,401,922,270 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=Branch1][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][S] |
CC(C)(C)OC(=O)NC[C@@H]1CC[C@]1(O)C(=O)C[C@H]1Cc2ccccc21 | 2,075,795,560 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][Branch2] |
C[C@H]1C[C@H](N2[C@H]3CC[C@@H]2CN(C)C3)C[C@@H](C)N1 | 2,213,952,917 | [C][C@H1][C][C@H1][Branch1][S][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][Branch2][C][C@@H1][Branch1][C][C][N][Ring1][S] |
CCCNCCCN[C@H]1CS[C@H](C)C1 | 397,867,348 | [C][C][C][N][C][C][C][N][C@H1][C][S][C@H1][Branch1][C][C][C][Ring1][=Branch1] |
CCOCc1nnc(N2CCc3ccc(Br)cc3C2)n1C[C@@H](C1CC1)N(C)C | 1,710,699,452 | [C][C][O][C][C][=N][N][=C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][O][N][Ring1][S][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C] |
C[C@@H](CC(=O)N1CCC[C@@H](O)C1)c1cccnc1 | 336,154,359 | [C][C@@H1][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CC(C)Cn1nc(C(=O)N2CCC[C@@H]2c2cccc3ccccc23)c2ccccc2c1=O | 500,554,041 | [C][C][Branch1][C][C][C][N][N][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][O][=O] |
COCCNCc1cc(Cl)c2c(c1)OCO2 | 36,804,077 | [C][O][C][C][N][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1] |
CCN(C)c1ccc(CN2CCC(N(C)C(=O)OC(C)(C)C)CC2)cc1 | 773,757,920 | [C][C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][C][C][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] |
COCCCn1c(S)nc2cc(C(=O)N[C@H]3c4ccccc4CC[C@@H]3F)ccc2c1=O | 1,644,389,459 | [C][O][C][C][C][N][C][Branch1][C][S][=N][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@@H1][Ring1][#Branch2][F][=C][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=Branch2][=O] |
CCCn1nnnc1CN1CC(O)(CNC(=O)[C@H]2C[C@@H]2C)C1 | 1,368,300,750 | [C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][N][C][C][Branch1][C][O][Branch1][=N][C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][C][Ring1][=N] |
CCCC[C@@H](N)CN1CCN(C)[C@H](C)C1 | 82,485,396 | [C][C][C][C][C@@H1][Branch1][C][N][C][N][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2] |
C[C@@]12CC[C@@](Nc3cnnc(Cl)n3)(CO1)C2 | 1,988,669,510 | [C][C@@][C][C][C@@][Branch1][=N][N][C][=C][N][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1][Branch1][Branch1][C][O][Ring1][=C][C][Ring1][#C] |
Cc1ccoc1CN(C)c1nnccc1C#N | 383,637,682 | [C][C][C][=C][O][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=N][N][=C][C][=C][Ring1][=Branch1][C][#N] |
CC(C)Oc1cccc(CN(C)C(=O)C(=O)NCCCN2CCC[C@H]2C(=O)N(C)C)c1 | 563,710,015 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring2][Ring1][O] |
CC(C)[C@@H](N)CCN[C@@]1(C)CCO[C@H]1C | 1,928,015,020 | [C][C][Branch1][C][C][C@@H1][Branch1][C][N][C][C][N][C@@][Branch1][C][C][C][C][O][C@H1][Ring1][=Branch1][C] |
CC(C)(C)N(CCC(N)=S)C(=O)c1ccc(Br)o1 | 2,050,637,642 | [C][C][Branch1][C][C][Branch1][C][C][N][Branch1][Branch2][C][C][C][Branch1][C][N][=S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1] |
CC[C@H](CNC(=O)Cc1cn(C)nc1C)NC(=O)c1cnon1 | 1,531,262,203 | [C][C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=N][O][N][=Ring1][Branch1] |
COC[C@H](c1ccccc1)N1C(=O)N[C@H](c2ccc(OC)cc2)C1=O | 349,388,831 | [C][O][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][=C][=O] |
CC(=O)NCCN(C)C[C@H]1CCC[C@H](C)O1 | 2,210,939,233 | [C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C@H1][C][C][C][C@H1][Branch1][C][C][O][Ring1][#Branch1] |
C[C@@H](N)[C@@H](O)c1cccnc1 | 20,216,940 | [C][C@@H1][Branch1][C][N][C@@H1][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1] |
Cc1c[nH]c(C(=O)N[C@]2(CO)CCCN([C@@H](C)C(N)=O)C2)n1 | 1,380,748,322 | [C][C][=C][NH1][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@][Branch1][Ring1][C][O][C][C][C][N][Branch1][#Branch2][C@@H1][Branch1][C][C][C][Branch1][C][N][=O][C][Ring1][=N][=N][Ring2][Ring1][Branch1] |
C[C@H](CNC[C@H](N)[C@@H]1C[C@@H]2C[C@@H]2C1)OC(F)F | 2,020,254,313 | [C][C@H1][Branch2][Ring1][C][C][N][C][C@H1][Branch1][C][N][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][O][C][Branch1][C][F][F] |
C[C@H]1C[C@@H](O)CN(C(=O)NOC/C=C/Cl)C1 | 1,251,657,134 | [C][C@H1][C][C@@H1][Branch1][C][O][C][N][Branch1][O][C][=Branch1][C][=O][N][O][C][/C][=C][/Cl][C][Ring1][#C] |
CNC(=O)[C@@]1(C)CCN(C(=O)C(=O)Nc2cc(Br)c(F)cc2C(=O)OC)C1 | 501,461,121 | [C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][#Branch1] |
CCn1cnc(C(=O)[C@](O)(CC)[C@@H]2C[C@H]2C)c1 | 1,943,304,550 | [C][C][N][C][=N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@][Branch1][C][O][Branch1][Ring1][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=C][Ring1][#C] |
NC[C@H](Nc1nccnc1C1CC1)C1CCC1 | 717,632,652 | [N][C][C@H1][Branch1][#C][N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][Ring2] |
Cc1c(Cl)cccc1NC(=O)CN[C@H](c1cccc(C(F)(F)F)c1)C1CCOCC1 | 521,669,193 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][C][O][C][C][Ring1][=Branch1] |
O=C(C1CC(C(F)F)C1)N1CCC[C@H](CO)C1 | 2,217,483,402 | [O][=C][Branch1][=C][C][C][C][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][#Branch1][N][C][C][C][C@H1][Branch1][Ring1][C][O][C][Ring1][Branch2] |
CN(CC(=O)NCc1ccccc1)C(=O)C(=O)Nc1cccc(Cl)c1S(C)(=O)=O | 441,105,102 | [C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] |
CCO[C@@H](CN1CCC[C@H](NC(=O)c2cc3occc3[nH]2)C1)C1CC1 | 1,369,818,714 | [C][C][O][C@@H1][Branch2][Ring1][=C][C][N][C][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][O][C][=C][C][=Ring1][Branch1][NH1][Ring1][Branch2][C][Ring1][P][C][C][C][Ring1][Ring1] |
CN1CCC[C@@](CN)(N2CC[C@H]3CC[C@H]2C3)C1 | 2,003,124,433 | [C][N][C][C][C][C@@][Branch1][Ring1][C][N][Branch1][=N][N][C][C][C@H1][C][C][C@H1][Ring1][#Branch1][C][Ring1][Branch1][C][Ring1][S] |
Cn1ncc(NC(=O)C(=O)NCCCCC#N)c1C(F)(F)F | 1,320,657,438 | [C][N][N][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][#N][=C][Ring1][P][C][Branch1][C][F][Branch1][C][F][F] |
Cc1nc2cc(O)nn2c(C)c1CNC(=O)c1c(F)c(F)c(Br)c(F)c1F | 1,628,928,847 | [C][C][=N][C][=C][C][Branch1][C][O][=N][N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][#Branch2][F] |
Cc1cc(C)c(C(=O)N[C@H]2CC[C@@H](C)N(C(=O)COC(C)(C)C)C2)[nH]1 | 1,428,536,039 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][NH1][Ring2][Ring1][Branch2] |
C[C@@H](C(=O)N1CC[C@@H](CNC(=O)C2CCCC2)[C@@H]1c1cccnc1)N1CCN(C)CC1 | 1,806,182,182 | [C][C@@H1][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C@@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] |
C=CCO[C@H](C)C(=O)N1CC(O)(CNC(=O)c2cnc(C3CC3)o2)C1 | 1,043,648,331 | [C][=C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][C][Ring1][P] |
O=C(COc1ccc2c(c1)CCCC2)N1CCC[C@@H](c2ncon2)C1 | 1,363,537,417 | [O][=C][Branch2][Ring1][Ring1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][N][C][C][C][C@@H1][Branch1][Branch2][C][N][=C][O][N][=Ring1][Branch1][C][Ring1][O] |
CC1(CCNC[C@@H]2[C@H]3C[C@@H](N)C[C@H]32)CC1 | 1,961,157,262 | [C][C][Branch2][Ring1][C][C][C][N][C][C@@H1][C@H1][C][C@@H1][Branch1][C][N][C][C@H1][Ring1][=Branch1][Ring1][#Branch1][C][C][Ring1][=C] |
C/C(=C/C(=O)Nc1nc2c(s1)C[C@H](NC(=O)CSc1ncccn1)CC2)C(=O)O | 1,828,077,912 | [C][/C][=Branch2][Ring2][Branch2][=C][/C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][C][C][=Branch1][C][=O][O] |
C[C@@H]1CCC[C@H]1OCCO[C@@H]1CCCNC1 | 1,982,599,591 | [C][C@@H1][C][C][C][C@H1][Ring1][Branch1][O][C][C][O][C@@H1][C][C][C][N][C][Ring1][=Branch1] |
CC(C)N(C)CC(=O)NC[C@@H](C)CNc1ncccc1C#N | 1,104,000,534 | [C][C][Branch1][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N] |
C[C@](N)(c1ccc(F)c(Br)c1)[C@@H]1CCCC(F)(F)C1 | 2,107,537,227 | [C][C@][Branch1][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][C@@H1][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2] |
Cc1cc(N)ccc1NC(=O)/C=C/C(=O)O | 709,226,961 | [C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][O] |
N#Cc1cnc(NC2CC(CNC(=O)C[C@H]3CCC(=O)NC3)C2)cn1 | 1,092,241,796 | [N][#C][C][=C][N][=C][Branch2][Ring1][=N][N][C][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][C][Ring1][S][C][=N][Ring2][Ring1][#Branch1] |
O=C(O)C[C@]12CC[C@H]1CN(C(=O)[C@H]1C=CCC1)C2 | 2,086,339,707 | [O][=C][Branch1][C][O][C][C@][C][C][C@H1][Ring1][Ring2][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][C][=C][C][C][Ring1][Branch1][C][Ring1][=C] |
Cc1cc(C(=O)N2CCC[C@H](CCNC[C@H]3CCCCO3)C2)ccn1 | 1,732,282,421 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=N][C][C][N][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][Ring1][S][=C][C][=N][Ring2][Ring1][Branch2] |
C[C@@H]1c2c(cnn2C)CN1[C@@H]1CNCC(C)(C)C1 | 2,049,483,720 | [C][C@@H1][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][N][Ring1][=Branch2][C@@H1][C][N][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] |
CO[C@@H]1C[C@@H](C(=O)O)N([C@@H](C)C2CC=CC2)C1 | 1,910,990,486 | [C][O][C@@H1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][N][C@@H1][Branch1][C][C][C][C][C][=C][C][Ring1][Branch1][C][Ring1][#C] |
CCCn1cc([C@H](NC)C2[C@H](C)[C@H]2C)nn1 | 1,978,539,754 | [C][C][C][N][C][=C][Branch1][#C][C@H1][Branch1][Ring1][N][C][C][C@H1][Branch1][C][C][C@H1][Ring1][Ring2][C][N][=N][Ring1][=N] |
CC[C@@H]1CN([C@@H](C)[C@@H]2CCCO2)CCN1 | 83,060,649 | [C][C][C@@H1][C][N][Branch1][N][C@@H1][Branch1][C][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][N][Ring1][=N] |
CCC1(COC(=O)[C@@H]2CS(=O)(=O)CN2C(C)=O)COC1 | 1,849,057,536 | [C][C][C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][N][Ring1][#Branch1][C][Branch1][C][C][=O][C][O][C][Ring2][Ring1][C] |
Cn1nc(CNC[C@H](CO)C2CC2)cc1C1CC1 | 1,973,369,686 | [C][N][N][=C][Branch1][=C][C][N][C][C@H1][Branch1][Ring1][C][O][C][C][C][Ring1][Ring1][C][=C][Ring1][=C][C][C][C][Ring1][Ring1] |
Cc1cc(C#N)nc(N2C[C@H]3C(CNC(=O)c4cnsn4)[C@@H]3C2)n1 | 1,068,157,271 | [C][C][=C][C][Branch1][Ring1][C][#N][=N][C][Branch2][Ring1][#Branch2][N][C][C@H1][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=N][S][N][=Ring1][Branch1][C@@H1][Ring1][N][C][Ring1][#C][=N][Ring2][Ring1][#Branch1] |
CCCC1(C(=O)NC/C=C\CNC(=O)c2ccn(C)c2CC)CC1 | 1,298,516,689 | [C][C][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][C][Ring2][Ring1][Branch1] |
O=C(CCOc1ccc(Cl)cc1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 | 501,720,539 | [O][=C][Branch1][#C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch2][Ring1][=Branch1][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N][C][C][C][Ring1][Ring1] |
Cn1cc(CNC[C@H]2CC[C@H](CNC(=O)C[C@H]3C=CCC3)CC2)cn1 | 1,484,392,488 | [C][N][C][=C][Branch2][Ring1][N][C][N][C][C@H1][C][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C@H1][C][=C][C][C][Ring1][Branch1][C][C][Ring1][S][C][=N][Ring2][Ring1][Branch2] |
CN=c1cc(COC[C@@H]2CC23CCC3)nc(C)[nH]1 | 2,318,825,013 | [C][N][=C][C][=C][Branch1][=C][C][O][C][C@@H1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring2][N][=C][Branch1][C][C][NH1][Ring1][S] |
CCC[C@H](C)Sc1nnc(N)n1C | 233,344,977 | [C][C][C][C@H1][Branch1][C][C][S][C][=N][N][=C][Branch1][C][N][N][Ring1][=Branch1][C] |
COc1cc(-c2cc(C(=O)N3CC[C@@H](Oc4nccs4)C3)no2)cc(OC)c1OC | 1,891,403,053 | [C][O][C][=C][C][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=Branch2][O][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][O][=N][O][Ring2][Ring1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C] |
CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)COC(=O)c2cnn[nH]2)c1 | 805,605,266 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][N][=N][NH1][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] |
CC1CC2(C1)CC(CNc1ccccc1I)C2 | 2,250,445,776 | [C][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C][Branch1][N][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][I][C][Ring1][=C] |
CO[C@@H](CN[C@@H](C)CNC(=O)c1ccc(C)nc1C1CC1)C1CCC1 | 1,491,539,065 | [C][O][C@@H1][Branch2][Ring1][=N][C][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][Ring2] |
Cc1csc(N(C(=O)c2ccc(Oc3ccc(Br)cc3)nc2)C2CC2)n1 | 460,361,275 | [C][C][=C][S][C][Branch2][Ring2][Ring2][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][=C][Ring1][=C][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][=Branch2] |
CC(C)Oc1cc(OCCCN)c(N)cc1F | 2,021,672,871 | [C][C][Branch1][C][C][O][C][=C][C][Branch1][=Branch1][O][C][C][C][N][=C][Branch1][C][N][C][=C][Ring1][N][F] |
CC(C)Oc1cncc(C(=O)N2C[C@H](C)O[C@]3(CCO[C@H](C)C3)C2)c1 | 431,258,801 | [C][C][Branch1][C][C][O][C][=C][N][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C@][Branch1][O][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][Ring1][=N][=C][Ring2][Ring1][Branch1] |
CCc1nc(CNC(=O)N(CC)[C@@H](C)Cc2ccc(OC)cc2)n[nH]1 | 297,458,583 | [C][C][C][=N][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C@@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][NH1][Ring2][Ring1][#Branch1] |
O=C(NCc1nnc2n1CCC2)NNc1cccc(C(=O)O)c1 | 1,608,476,972 | [O][=C][Branch1][#C][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][N][N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2] |
CC1CC(C)(NC(=O)C(F)(F)[C@@H]2CCNC2)C1 | 1,973,434,373 | [C][C][C][C][Branch1][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C@@H1][C][C][N][C][Ring1][Branch1][C][Ring1][S] |
CC(C)CC[C@@H](O)[C@@H]1COC(C)(C)CN1 | 1,960,417,620 | [C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][C][O][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][Branch2] |
Cc1ccc(CNS(=O)(=O)c2cnn3cc(Br)cnc23)c2ccccc12 | 1,655,661,814 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][C][=C][Branch1][C][Br][C][=N][C][=Ring1][#Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][=Branch1] |
C=C(Br)CNC1(CNC(=O)[C@H]2CCCO2)CCC1 | 1,368,460,134 | [C][=C][Branch1][C][Br][C][N][C][Branch1][=C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][C][C][C][Ring1][=N] |
CCc1nnc(N2C[C@H]3CC[C@@H](OC)[C@H]3C2)n1C[C@H]1CCC[C@H]1OC | 1,460,495,978 | [C][C][C][=N][N][=C][Branch1][P][N][C][C@H1][C][C][C@@H1][Branch1][Ring1][O][C][C@H1][Ring1][#Branch1][C][Ring1][#Branch2][N][Ring1][#C][C][C@H1][C][C][C][C@H1][Ring1][Branch1][O][C] |
O=C(c1ccc(-c2ccc(OC(F)F)cc2)s1)N1CCCC[C@H]1c1noc(C2CC2)n1 | 606,229,523 | [O][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][S][Ring1][#C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] |
CCN(CC)CC[C@@]1(C(=O)/C=C/c2ccc(N(C)C)cc2)CCOC1=O | 299,833,577 | [C][C][N][Branch1][Ring1][C][C][C][C][C@@][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][O][C][Ring2][Ring1][C][=O] |
Cc1ncc(C(=O)NCCC[C@@H](C)NC(=O)C(C)(C)C2CCC2)n1C | 1,336,221,448 | [C][C][=N][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring2][N][Ring2][Ring1][#Branch1][C] |
Cc1n[nH]c(C)c1CCC(=O)N[C@H](C)CN(C)C(=O)/C=C/C(C)(C)C | 1,510,495,339 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H]1CN(C[C@@H]2CCC(F)(F)[C@H]2N)CC[C@H]1O | 1,945,875,674 | [C][C@@H1][C][N][Branch1][S][C][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C@H1][Ring1][#Branch1][N][C][C][C@H1][Ring1][#C][O] |
C[C@H]1CO[C@H](C)CN1[C@@H](CN)[C@H]1CCSC1 | 2,210,637,518 | [C][C@H1][C][O][C@H1][Branch1][C][C][C][N][Ring1][#Branch1][C@@H1][Branch1][Ring1][C][N][C@H1][C][C][S][C][Ring1][Branch1] |
CCNc1nccc(C(=O)N2CCCCCC2)n1 | 723,330,614 | [C][C][N][C][=N][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=N][Ring1][#C] |
CC(C)CNC1(C(=O)O)C[C@H]2CC[C@H](C1)N2C | 103,082,354 | [C][C][Branch1][C][C][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch2][N][Ring1][=Branch1][C] |
CC[C@]1(CN2CC(N(C)C3CC3)C2)CCNC1 | 2,005,179,418 | [C][C][C@][Branch2][Ring1][Ring1][C][N][C][C][Branch1][#Branch2][N][Branch1][C][C][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][C][N][C][Ring1][#C] |
COC(C)(C)CN[C@H](C)C1(OC)CCOCC1 | 453,144,987 | [C][O][C][Branch1][C][C][Branch1][C][C][C][N][C@H1][Branch1][C][C][C][Branch1][Ring1][O][C][C][C][O][C][C][Ring1][Branch2] |
CN(C)[C@@H]1CCN(CC[C@@H](O)c2cccc(Br)c2)C1 | 220,286,853 | [C][N][Branch1][C][C][C@@H1][C][C][N][Branch2][Ring1][C][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][S] |
Cc1ccc2nc(CN[C@@H]3CCNC3)[nH]c2c1 | 334,842,574 | [C][C][=C][C][=C][N][=C][Branch1][#Branch2][C][N][C@@H1][C][C][N][C][Ring1][Branch1][NH1][C][Ring1][N][=C][Ring1][S] |
CC[C@@H](CC(C)C)C(=O)N1[C@H]2CC[C@H]1CN(C(=O)c1coc(C)n1)C2 | 1,493,805,577 | [C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Ring1][Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring1][#C] |