smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@H](C[S@@](C)=O)NC(=O)c1nc2c(s1)C[C@H](C(C)(C)C)CC2 | 1,773,542,357 | [C][C@H1][Branch1][#Branch1][C][S@@][Branch1][C][C][=O][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][O] |
Nc1snnc1[C@H](O)[C@@H]1CCCC[C@H]1F | 1,962,543,287 | [N][C][S][N][=N][C][=Ring1][Branch1][C@H1][Branch1][C][O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][F] |
CC(C)C(=O)Nc1ccc(NC(=O)C(=O)N[C@@H]2CCC[C@H]2C)cc1 | 105,747,632 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][C][=C][Ring2][Ring1][C] |
CCC[C@](N)(CO[C@@H]1CC[C@@H]2C[C@@H]2C1)C(=O)O | 2,026,507,559 | [C][C][C][C@][Branch1][C][N][Branch1][=C][C][O][C@@H1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1][C][=Branch1][C][=O][O] |
CC(=O)N(CCC(=O)N1CC2(CCC2)OC[C@@H]1C)Cc1ccccc1 | 617,947,762 | [C][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][C@@H1][Ring1][=Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCCNC(=N)NCCC1(F)CCC1 | 705,372,334 | [C][C][C][N][C][=Branch1][C][=N][N][C][C][C][Branch1][C][F][C][C][C][Ring1][Branch1] |
CCC(=O)N(C)c1ccccc1C(=O)NC[C@@H](O)c1cccc(C)c1 | 121,723,063 | [C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] |
NC1(CN2CCC[C@@]3(CO)CCC[C@H]23)CCC1 | 2,249,810,030 | [N][C][Branch2][Ring1][Ring1][C][N][C][C][C][C@@][Branch1][Ring1][C][O][C][C][C][C@H1][Ring1][O][Ring1][#Branch1][C][C][C][Ring1][S] |
CCCCCCOC(=O)[C@@]1(NC)CCOC1 | 380,675,572 | [C][C][C][C][C][C][O][C][=Branch1][C][=O][C@@][Branch1][Ring1][N][C][C][C][O][C][Ring1][#Branch1] |
O=C(CC[C@H](NS(=O)(=O)c1ccc2nc(O)nc(O)c2c1)C(=O)O)c1ccccc1 | 562,489,296 | [O][=C][Branch2][Ring2][Branch2][C][C][C@H1][Branch2][Ring1][=N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][O][N][=C][Branch1][C][O][C][Ring1][Branch2][=C][Ring1][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@H](C(F)F)N(C)C(=O)[C@@H]1CCC[C@]1(C)N | 1,895,708,104 | [C][C@H1][Branch1][=Branch1][C][Branch1][C][F][F][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][C@][Ring1][Branch1][Branch1][C][C][N] |
CC(C)[C@H](C)[C@H](C)C(=O)[C@@H](C)N1CCNCC1 | 2,301,899,353 | [C][C][Branch1][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][C][N][C][C][Ring1][=Branch1] |
CCCC1(CNC(=O)[C@H]2CSC(=O)N2)CC1 | 160,566,989 | [C][C][C][C][Branch1][P][C][N][C][=Branch1][C][=O][C@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Ring1][=N] |
O=C(C1C2(CC2)C12CC2)N1CCCC[C@H](CO)C1 | 720,248,571 | [O][=C][Branch1][S][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][Branch1][C][C][Ring1][Ring1][N][C][C][C][C][C@H1][Branch1][Ring1][C][O][C][Ring1][=Branch2] |
CN(C[C@@H]1OC[C@@H]2CCC[C@@H]21)CC(F)(F)CN | 2,213,189,628 | [C][N][Branch1][=C][C][C@@H1][O][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][Branch2][C][C][Branch1][C][F][Branch1][C][F][C][N] |
C[C@H]1CCN[C@@H]1CSCCc1cnccn1 | 2,245,100,283 | [C][C@H1][C][C][N][C@@H1][Ring1][Branch1][C][S][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1] |
Cn1ncc(C(=O)C2C[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C2)c1F | 2,214,674,810 | [C][N][N][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][C][C][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][Ring1][#C][=C][Ring2][Ring1][=Branch1][F] |
CC[C@H]1COC[C@H]1NS(=O)(=O)c1cc(Br)c(C)cc1Br | 699,904,161 | [C][C][C@H1][C][O][C][C@H1][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][C][C][=C][Ring1][Branch2][Br] |
CC[C@]1(C(=O)O)CCCN1C[C@H]1OCC[C@@H]1C | 1,947,062,705 | [C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][N][Ring1][Branch2][C][C@H1][O][C][C][C@@H1][Ring1][Branch1][C] |
CNC(=O)[C@@H]1CCCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H](C2CCCCC2)N(C)C)C1 | 1,503,755,531 | [C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring2][Branch1][C][=N][N][=C][Branch1][O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][N][Ring1][O][C][C@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][C][C][C][C][Ring2][Ring1][N] |
CC[C@H]1NC[C@]1(O)C(=O)c1c(Br)ccc(Cl)c1F | 2,076,337,355 | [C][C][C@H1][N][C][C@][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][F] |
CCCC(C)(C)NC(=O)N1C[C@@H](C)[C@H]1C(=O)O | 1,949,946,633 | [C][C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O] |
C[C@@H](O)[C@@H]1CCCN(CC(=O)c2ccccc2Br)C1 | 689,018,778 | [C][C@@H1][Branch1][C][O][C@@H1][C][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Ring1][S] |
NC(=O)CC(=O)NC[C@@H]1CCCC[C@@H]1NC(=O)C1=CCOCC1 | 1,298,899,550 | [N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][O][C][C][Ring1][=Branch1] |
CC(F)(F)[C@H](N)CNC[C@H]1C[C@@]1(C)C(F)F | 1,986,632,465 | [C][C][Branch1][C][F][Branch1][C][F][C@H1][Branch1][C][N][C][N][C][C@H1][C][C@@][Ring1][Ring1][Branch1][C][C][C][Branch1][C][F][F] |
C[C@@H]1OCC[C@]1(O)CN1CC(CC2CC2)C1 | 1,980,506,991 | [C][C@@H1][O][C][C][C@][Ring1][Branch1][Branch1][C][O][C][N][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][Branch2] |
COCC(=O)NC1CCN(c2nnc(Cc3cccnc3)n2C[C@H]2CCCOC2)CC1 | 1,300,917,004 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][N][C][C@H1][C][C][C][O][C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch2] |
Cc1ncc(Cl)c(C(=O)N(C)CCCN(C)Cc2ccco2)n1 | 553,404,814 | [C][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][=N][Ring2][Ring1][=Branch1] |
C=C[C@@H](CO)NC(=O)c1cc(C(C)C)nc2c1c(=O)nc(O)n2CC | 291,811,602 | [C][=C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][=C][Branch1][C][O][N][Ring1][Branch2][C][C] |
C[C@](N)(CCOC1CC2(CCC2)C1)C(=O)O | 1,985,540,861 | [C][C@][Branch1][C][N][Branch1][P][C][C][O][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1][C][=Branch1][C][=O][O] |
CCCN[C@@H](c1nn(C)nc1Br)[C@H]1[C@H]2CC[C@H]1N(C(=O)OC(C)(C)C)C2 | 2,227,458,722 | [C][C][C][N][C@@H1][Branch1][N][C][=N][N][Branch1][C][C][N][=C][Ring1][=Branch1][Br][C@H1][C@H1][C][C][C@H1][Ring1][Branch1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] |
C[C@H](N)c1cc(-c2c(Cl)ncn2C)no1 | 1,962,501,094 | [C][C@H1][Branch1][C][N][C][=C][C][Branch1][N][C][=C][Branch1][C][Cl][N][=C][N][Ring1][=Branch1][C][=N][O][Ring1][N] |
CC#CCCNC(=O)NCc1ccccc1CS(C)(=O)=O | 361,496,711 | [C][C][#C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O] |
NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(Br)n1 | 1,622,043,915 | [N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][Br][=N][Ring1][=Branch1] |
CC(C)(F)C(=O)N1CC[C@@](C)(CNC(=O)[C@@H]2C[C@H]2C(C)(C)C)C1 | 1,390,261,366 | [C][C][Branch1][C][C][Branch1][C][F][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][P] |
CC[C@@H](F)C(=O)N(C)C[C@@H](O)CN(C)CC(=O)NC1CC1 | 1,423,524,335 | [C][C][C@@H1][Branch1][C][F][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] |
C[C@H](O)[C@@H](NC(=O)N1CCc2sc(CNC(=O)OC(C)(C)C)nc2C1)c1ccccc1 | 1,254,799,817 | [C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][N][C][C][C][S][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][C][=Ring1][=C][C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(=O)N[C@H](CC(=O)N[C@H]1CSC1(C)C)c1ccc(Cl)cc1 | 276,211,488 | [C][C][=Branch1][C][=O][N][C@H1][Branch1][P][C][C][=Branch1][C][=O][N][C@H1][C][S][C][Ring1][Ring2][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
CC(C)COCCOC(=O)[C@H]1CCc2[nH]nc(C(F)(F)F)c2C1 | 800,192,908 | [C][C][Branch1][C][C][C][O][C][C][O][C][=Branch1][C][=O][C@H1][C][C][C][NH1][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][=Branch2][C][Ring1][=N] |
C[C@H](C[C@H](O)[C@H]1[C@H]2CC[C@@H](C2)N1C(=O)OC(C)(C)C)CC(C)(C)C | 1,946,620,218 | [C][C@H1][Branch2][Ring1][S][C][C@H1][Branch1][C][O][C@H1][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C] |
CO[C@@]1(CNCCN2CCOC2=O)CCCS(=O)(=O)C1 | 2,194,317,430 | [C][O][C@@][Branch1][=N][C][N][C][C][N][C][C][O][C][Ring1][Branch1][=O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring2][Ring1][C] |
O=C(O)[C@@H]1C[C@]12C[C@H]2NC(=O)[C@@]12CCCC[C@@H]1C2 | 2,312,961,410 | [O][=C][Branch1][C][O][C@@H1][C][C@][Ring1][Ring1][C][C@H1][Ring1][Ring1][N][C][=Branch1][C][=O][C@@][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1] |
CC(C)(C)OC(=O)N1CCC[C@]2([C@H](O)CCC3=CCCCC3)C[C@@H]2C1 | 2,030,310,459 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@][Branch1][#C][C@H1][Branch1][C][O][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][C@@H1][Ring1][=N][C][Ring2][Ring1][C] |
CCn1ncc(Br)c1[C@H](N)[C@](C)(O)Cc1ccsc1 | 2,091,920,628 | [C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C@H1][Branch1][C][N][C@][Branch1][C][C][Branch1][C][O][C][C][C][=C][S][C][=Ring1][Branch1] |
NN[C@H](C=C1CCCC1)C[C@H]1COCCO1 | 1,983,508,408 | [N][N][C@H1][Branch1][=Branch2][C][=C][C][C][C][C][Ring1][Branch1][C][C@H1][C][O][C][C][O][Ring1][=Branch1] |
C#CCCCNC(=O)Nc1ccc(S(=O)(=O)[C@@H](C)C#N)cc1 | 806,457,843 | [C][#C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N][C][=C][Ring1][=N] |
O=C(NCc1cccnc1-n1ccnc1)C(=O)NC1CCN(CCc2ccccc2)CC1 | 787,140,852 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] |
CON1CCC(NC[C@@H](CO)CC(C)C)CC1 | 1,963,488,888 | [C][O][N][C][C][C][Branch1][=C][N][C][C@@H1][Branch1][Ring1][C][O][C][C][Branch1][C][C][C][C][C][Ring1][#C] |
COc1ccc(-c2ccc(/C=c3\sc4n(c3=O)[C@@H](c3cccs3)C(C(=O)Nc3ccccc3)=C(C)N=4)o2)c([N+](=O)[O-])c1 | 111,467,969 | [C][O][C][=C][C][=C][Branch2][Branch1][=Branch2][C][=C][C][=C][Branch2][Ring2][=C][/C][=C][\S][C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][N][=Ring2][Ring1][#Branc... |
CCOC(=O)/C=C\c1ccc(NCc2cnc(OC)nc2C)cc1 | 798,387,954 | [C][C][O][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][Branch1][S][N][C][C][=C][N][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][C][C][=C][Ring1][P] |
CCCCN(CC(=O)N1CCN(C(=O)OCC)CC1)Cc1ccccc1O | 801,595,067 | [C][C][C][C][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O] |
O=Cc1cn(Cc2ccccc2F)cn1 | 107,372,537 | [O][=C][C][=C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=N][Ring1][=N] |
N[C@H]1CN(C(=O)C2CCC2)C2(CCCC2)C1 | 1,927,014,264 | [N][C@H1][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#C] |
CCOCCOc1cccnc1C(N)=S | 130,485,835 | [C][C][O][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][N][=S] |
COC[C@H](C)NC1CCC(NC(=O)c2cc3c(o2)CCCC3)CC1 | 1,398,835,395 | [C][O][C][C@H1][Branch1][C][C][N][C][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][C] |
COc1ccc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CN4CCCCC4)[C@H]3C2)cc1F | 1,786,710,515 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1][C@H1][Ring1][S][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][N][F] |
Cc1nnc([C@H](C)N(C)CC2(CO)CC2)s1 | 338,342,222 | [C][C][=N][N][=C][Branch2][Ring1][Ring1][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch1][S][Ring1][#C] |
C[C@H](O[C@H]1CCC(F)(F)C1)[C@@H]1CNCCO1 | 1,978,352,138 | [C][C@H1][Branch1][#C][O][C@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C@@H1][C][N][C][C][O][Ring1][=Branch1] |
CCCCCCC(=O)N[C@@H]1CCCN(C(=O)Cn2ccnc2C)[C@H]1C | 1,281,218,657 | [C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][C@H1][Ring1][#C][C] |
O=C(NC1(CNCCCCCF)CCCC1)c1cnn2ccncc12 | 1,481,897,506 | [O][=C][Branch2][Ring1][Ring1][N][C][Branch1][=Branch2][C][N][C][C][C][C][C][F][C][C][C][C][Ring1][=N][C][C][=N][N][C][=C][N][=C][C][=Ring1][=Branch2][Ring1][=Branch1] |
CCn1cnnc1CN[C@H]1C[C@H](OC)C1(C)C | 1,948,100,437 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C@H1][C][C@H1][Branch1][Ring1][O][C][C][Ring1][=Branch1][Branch1][C][C][C] |
COc1cc(OC)cc(N2CCCN(C(=O)CN3C(=O)[C@H]4CCCC[C@H]4C3=O)CC2)c1 | 468,382,036 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring2][Ring2][N][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=N] |
C[C@@]1(O)[C@H]2C[C@@H]1CN(C(=O)c1cc(F)c(Br)cc1F)C2 | 2,286,199,067 | [C][C@@][Branch1][C][O][C@H1][C][C@@H1][Ring1][Branch1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F][C][Ring1][P] |
C[C@@H]1CN(C[C@H]2C[C@H]3CCC[C@H]2CC3)[C@H](C)CN1Cc1ccccc1 | 2,316,884,700 | [C][C@@H1][C][N][Branch1][#C][C][C@H1][C][C@H1][C][C][C][C@H1][Ring1][#Branch1][C][C][Ring1][#Branch1][C@H1][Branch1][C][C][C][N][Ring1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
FC1CC(CNCC[C@@H]2CCNC2)C1 | 1,929,700,371 | [F][C][C][C][Branch1][N][C][N][C][C][C@@H1][C][C][N][C][Ring1][Branch1][C][Ring1][=N] |
C[C@]1(O)CCN(c2ccc(Br)c(Cl)c2F)C[C@@H]1O | 2,219,608,271 | [C][C@][Branch1][C][O][C][C][N][Branch1][S][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2][F][C][C@@H1][Ring1][S][O] |
NN[C@@H](Cc1ccncc1)[C@H]1O[C@H]2CC[C@H]1C2 | 2,307,416,679 | [N][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C@H1][O][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
Cc1ccc2nc(N(CCN)CC(C)C)nn2c1 | 2,030,265,517 | [C][C][C][=C][C][=N][C][Branch1][=N][N][Branch1][Ring2][C][C][N][C][C][Branch1][C][C][C][=N][N][Ring1][=N][C][=Ring1][P] |
CN=c1cc(C)cc(N[C@@H]2CN(C(=O)OC(C)(C)C)CC2(C)C)[nH]1 | 2,005,735,083 | [C][N][=C][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][N][N][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][Branch1][C][C][C][NH1][Ring2][Ring1][=Branch1] |
O=C(NOCC1(F)CCC1)c1ccccn1 | 1,875,895,980 | [O][=C][Branch1][=N][N][O][C][C][Branch1][C][F][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] |
C[C@H]1CCC(=O)N1C[C@H](CN)C1CCCC1 | 397,153,731 | [C][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C@H1][Branch1][Ring1][C][N][C][C][C][C][C][Ring1][Branch1] |
Cc1cc(C)n(CCNCCc2coc(C)n2)n1 | 2,054,694,133 | [C][C][C][=C][Branch1][C][C][N][Branch1][S][C][C][N][C][C][C][=C][O][C][Branch1][C][C][=N][Ring1][=Branch1][N][=Ring1][P] |
COC[C@@H]1CC[C@H]1N(C)C[C@@H]1C[C@H]2CC[C@H]1O2 | 2,026,296,868 | [C][O][C][C@@H1][C][C][C@H1][Ring1][Ring2][N][Branch1][C][C][C][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1] |
O=C(O)[C@H]1CC[C@H](CN2CC(CCCO)C2)C1 | 2,216,701,483 | [O][=C][Branch1][C][O][C@H1][C][C][C@H1][Branch1][=C][C][N][C][C][Branch1][Branch1][C][C][C][O][C][Ring1][Branch2][C][Ring1][=C] |
CO[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1c(C)nn(C)c1C)C2)c1ccccc1 | 1,795,171,250 | [C][O][C@@H1][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1nccc(C(=O)N2CCO[C@@]3(CCN(C(=O)c4ccc5nccn5c4)C3)C2)c1F | 1,778,011,302 | [C][O][C][=N][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=N][C][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C][Ring1][S][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=N][F] |
Cc1cc(F)c(Br)cc1S(=O)(=O)NCCCCF | 360,260,313 | [C][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][F] |
C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)CN1CCN(CC(=O)N(C)C2CCCCC2)CC1 | 489,076,780 | [C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][P] |
CNCCc1cncn1C[C@H](C)N1CCCC1 | 2,250,287,601 | [C][N][C][C][C][=C][N][=C][N][Ring1][Branch1][C][C@H1][Branch1][C][C][N][C][C][C][C][Ring1][Branch1] |
CC(C)N(C)CCCN1CC2(CCCNC2)C1 | 2,013,440,868 | [C][C][Branch1][C][C][N][Branch1][C][C][C][C][C][N][C][C][Branch1][Branch2][C][C][C][N][C][Ring1][=Branch1][C][Ring1][=Branch2] |
CCN(CCNC(=O)c1cc(C)c(C)cn1)Cc1nc(C)oc1C | 1,420,417,249 | [C][C][N][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=N][Ring1][Branch2][C][C][N][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C] |
C[C@@H](CCC(=N)NO)N1[C@H]2CC[C@@H]1C[C@H](O)C2 | 1,949,279,017 | [C][C@@H1][Branch1][=Branch2][C][C][C][=Branch1][C][=N][N][O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch1][C][O][C][Ring1][Branch2] |
C1NC[C@@H]2C[C@@H](N[C@@H]3C[C@H]4C[C@H]3[C@@H]3C[C@@H]43)C[C@H]12 | 1,996,801,233 | [C][N][C][C@@H1][C][C@@H1][Branch1][S][N][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C@@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1][C][C@H1][Ring1][P][Ring1][=C] |
CCC[C@H](NC)[C@H](O)[C@H](CCC)OC | 1,929,497,803 | [C][C][C][C@H1][Branch1][Ring1][N][C][C@H1][Branch1][C][O][C@H1][Branch1][Ring2][C][C][C][O][C] |
CCCc1c(NC)ncnc1N1C[C@H](NC(=O)OC(C)(C)C)C[C@H]1C | 2,053,539,947 | [C][C][C][C][=C][Branch1][Ring1][N][C][N][=C][N][=C][Ring1][Branch2][N][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][=N][C] |
CC[C@](C)(OCCC(=O)O)c1cc(Cl)c(Cl)c(Cl)c1 | 2,275,233,476 | [C][C][C@][Branch1][C][C][Branch1][=Branch2][O][C][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2] |
CCOCCOC1CN(C(=O)C(=O)N(C)CC2CN(C)C2)C1 | 1,118,519,046 | [C][C][O][C][C][O][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C][Ring1][Branch1][C][Ring1][S] |
CN(C(=O)COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccc([N+](=O)[O-])cc1 | 11,870,240 | [C][N][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] |
COC1CCC(CC(=O)NC/C=C/CNCc2nc(C)oc2C)CC1 | 1,669,224,357 | [C][O][C][C][C][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][C][N][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][C][Ring2][Ring1][#Branch1] |
CC(C)n1nccc1C=C1CO[C@]2(CCNC2)C1 | 2,081,964,731 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=C][C][O][C@][Branch1][#Branch1][C][C][N][C][Ring1][Branch1][C][Ring1][=Branch2] |
C[C@H](c1nscc1Br)N(C)C(=O)C[C@@H]1COC[C@H]1NC(=O)OC(C)(C)C | 2,131,405,240 | [C][C@H1][Branch1][=Branch2][C][=N][S][C][=C][Ring1][Branch1][Br][N][Branch1][C][C][C][=Branch1][C][=O][C][C@@H1][C][O][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@H](CN)[C@@H](F)C(=O)Nc1ncccc1Cl | 1,977,375,290 | [C][C@H1][Branch1][Ring1][C][N][C@@H1][Branch1][C][F][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl] |
C[C@H](CN(C)[C@H](C)c1nc(-c2ccco2)no1)NC(=O)CC1CC1 | 1,445,667,185 | [C][C@H1][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1] |
CC(=O)N1CCCN(Cc2ccc(-c3ncco3)cc2F)CC1 | 328,598,725 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][C][=C][Ring1][O][F][C][C][Ring2][Ring1][Ring2] |
Cc1ncc(-c2ccccc2)cc1NC(=O)C(=O)N(C)[C@H](C)c1ccc(C(F)(F)F)cc1 | 535,547,657 | [C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] |
CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H]3CC3(F)F)C2)C1 | 1,778,143,054 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][Ring1][N][C][Ring1][P] |
C=CCn1c(C[C@H]2CCNC(=O)C2)nnc1N(C)C[C@@H](C)C(=O)NC | 1,342,208,312 | [C][=C][C][N][C][Branch1][=N][C][C@H1][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=N][N][=C][Ring1][=N][N][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C] |
Cc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CCN2CCN(C)CC2)cc1C | 1,795,445,461 | [C][C][=C][C][=C][Branch2][Ring2][=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][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=N][C] |
CCCn1nnnc1CN1CC(O)(CNC(=O)[C@H](C)C2CC2)C1 | 1,484,266,220 | [C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][N][C][C][Branch1][C][O][Branch1][S][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1][C][Ring1][=C] |
C[C@H](CCN)CCNC(=O)[C@H]1C[C@H]2C=C[C@H]1C2 | 2,248,434,107 | [C][C@H1][Branch1][Ring2][C][C][N][C][C][N][C][=Branch1][C][=O][C@H1][C][C@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |