Datasets:
jablonkagroup
/
pubchem-smiles-molecular-formula

Dataset card Data Studio Files Community
1
CID
int64
1
172M
smiles
large_stringlengths
1
3.78k
molecular_formula
large_stringlengths
1
110
⌀
88,731,383
CCC(C)(C)c1ccc(OCC(N)[CH-]N)c(C(C)(C)CC)c1.NCC[N-]C(=O)O.[Co+2]
C22H40CoN4O3
88,731,384
O/C=C/COP(O)O
C3H7O4P
88,731,385
Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N)cc1.Cl
C19H32ClN5O4S
88,731,386
Cc1ccc(S(=O)(=O)N(C(=O)[C@@H](N)CC(C)C)[C@H](C=O)CCCN=C(N)N)cc1.Cl
C19H32ClN5O4S
88,731,387
ClCC1CO1.Oc1ccc(O)cc1
C9H11ClO3
88,731,388
O=S(=O)([O-])[O-].[NH3+]CCCCCCCCCCO.[NH3+]CCCCCCCCCCO
C20H48N2O6S
88,731,389
CCCCCCCCCCOS(=O)(=O)[O-].O.[NH4+]
C10H27NO5S
88,731,390
CCCCCCCCCCO.N.O=S(=O)(O)O
C10H27NO5S
88,731,391
O=C(O)/C=C\C(=O)NCCCCCCCCCCCCCCCNC(=O)/C=C\C(=O)O
C23H38N2O6
88,731,392
CC(C)C[C@H](NCc1cccnc1)C(=O)N[C@H](C=O)CCCN=C(N)N.Cl
C18H31ClN6O2
88,731,393
CC(C)C[C@H](NCc1cccnc1)C(=O)N[C@H](C=O)CCCN=C(N)N
C18H30N6O2
88,731,394
Br.O=C1CC=CC=C1CCOC1=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCCCC1.O=C1CC=CC=C1CCOC1=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCCCC1
C66H69BrO4P2+2
88,731,395
O=C1CC=CC=C1CCOC1=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCCCC1
C33H34O2P+
88,731,396
CC(C)C[C@H](N)C(=O)N(Cc1cccnc1)[C@H](C=O)CCCN=C(N)N.Cl
C18H31ClN6O2
88,731,397
Cc1nnc(/C(S)=C/C2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(N)C3OC2)s1
C25H22N4O4S2
88,731,398
CCCOP(O)OOc1ccccc1O
C9H13O5P
88,731,399
C=COOC(C)OC.CCOCC
C9H20O4
88,731,400
C=COC=C.CCOOOC
C7H14O4
88,731,401
CCOOOC
C3H8O3
88,731,402
NC(=O)NCP(=O)(O)O.NC(N)=O
C3H11N4O5P
88,731,403
NC(=O)NC(NC(N)=O)P(=O)(O)O
C3H9N4O5P
88,731,404
CCOP(=S)(OCC)N(C1CCCC1)S(=O)CNC(=O)O/N=C(\C)SC
C14H28N3O5PS3
88,731,405
CCOP(=S)(OCC)C1(NS(=O)CNC(=O)O/N=C(\C)SC)CCCC1
C14H28N3O5PS3
88,731,406
COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O.[Pb]
C14H12O6PbS
88,731,407
COC(=O)C(C)Cl.[Sn]
C4H7ClO2Sn
88,731,408
CCCCCCCCCCCCC/C=C/C(CC(=O)O)C(=O)O.[Ni]
C19H34NiO4
88,731,409
CCc1cccc(CC)c1N/C(N)=N/C(=S)NC(C)C
C15H24N4S
88,731,410
CCCCOCCO.CCCCOCCOc1cccc2cc(C#N)c(=O)oc12
C22H31NO6
88,731,411
Cc1ccc([N+](=O)[O-])c(C)c1COC(=O)[C@H]1[C@@H](C=C(Cl)Cl)C1(C)C
C17H19Cl2NO4
88,731,412
CCCCCCCCCCCCCCOS(=O)(=O)[O-].O.[K+]
C14H31KO5S
88,731,413
N=NCOS(=O)NN
CH6N4O2S
88,731,414
Cc1ccc(C#N)c(C)c1COC(=O)[C@@H]1[C@H](C=C(Cl)C(F)(F)F)C1(C)C
C19H19ClF3NO2
88,731,415
Cc1ccccc1N(c1ccccc1C)c1ccccc1C=O
C21H19NO
88,731,416
Cc1ccc(C#N)c(C)c1COC(=O)[C@H]1[C@@H](/C=C(\Cl)C(F)(F)F)C1(C)C
C19H19ClF3NO2
88,731,417
CCOC(=S)S.O=C(O)Cl
C4H7ClO3S2
88,731,418
O=C(O)Cl.O=C(S)S
C2H3ClO3S2
88,731,419
O=C(Cl)OC(=S)S
C2HClO2S2
88,731,420
CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3coc(N)n3)[C@H]2SC1
C15H15N5O8S
88,731,421
O=C(O)Cl.O=C(O)c1cccc2c1Cc1ccccc1O2
C15H11ClO5
88,731,422
CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3coc(N)n3)[C@@H]2SC1
C15H15N5O8S
88,731,423
C=CC(=O)OCCOc1cc(C/C=C\C)c(CCc2cc(C)c(OCCOC(=O)C=C)cc2C/C=C/C)cc1C
C34H42O6
88,731,424
CC(=O)OCC1(C(=O)O)CS[C@@H]2C(NC(=O)/C(=N/O)c3coc(N)n3)C(=O)N2C1
C15H17N5O8S
88,731,425
C/C=C/C(=O)NOCCCC
C8H15NO2
88,731,426
C=Cc1cccnc1C=O.c1c[nH]cn1
C11H11N3O
88,731,427
CC1NC1=O.COc1ccc2c(c1)C(O)CCC2
C14H19NO3
88,731,428
O=CNCc1cccc(OC=C(Cl)Cl)c1
C10H9Cl2NO2
88,731,429
CCOC(=O)C1(C(C)CCc2ccccc2Cl)CO1
C15H19ClO3
88,731,430
CCOC(=O)C1(C(C)CC)OC1c1ccccc1Cl
C15H19ClO3
88,731,431
C.N[P+](N)=O.N[P+](N)=O
CH12N4O2P2+2
88,731,432
NP(N)(=O)CP(N)(N)=O
CH10N4O2P2
88,731,433
CCc1cccc(CC)c1N/C(N)=N/C(=S)NC
C13H20N4S
88,731,434
CCCO.CCCOC(C)(C)C
C10H24O2
88,731,435
CCCOC(=NO)c1ccccc1C(=O)OC1CCCCC1
C17H23NO4
88,731,436
CCCc1ccccc1C(=O)NOC(=O)OC1CCCCC1
C17H23NO4
88,731,437
CC(C)CCl.P
C4H12ClP
88,731,438
CCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1Cl.[Cl-]
C21H36Cl3N
88,731,439
CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccnc(C)c3)CS[C@H]12)c1csc(N)n1
C19H19N7O5S2
88,731,440
CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccnc(C)c3)CS[C@H]12)c1csc(N)n1
C19H20N7O5S2+
88,731,441
CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccnc(C)c3)CS[C@@H]12)c1csc(N)n1
C19H19N7O5S2
88,731,442
Cc1ccccc1OC(COCC[N+](C)(C)Cc1ccccc1)(CC(C)C)CC(C)C.O.[Cl-]
C28H46ClNO3
88,731,443
N#CC(C#N)CNNC(=O)NN
C5H8N6O
88,731,444
C=C(C)C(=O)NC1(Cl)C=CC(C(=O)CC(=O)Nc2ccccc2)=CC1
C19H19ClN2O3
88,731,445
CC/C=C(\C)C(=O)OCCCCCCCCC
C15H28O2
88,731,446
CC(C)CCCCCOP(=S)([S-])OCCCCCC(C)C.CC(C)CCCCCOP(=S)([S-])OCCCCCC(C)C.[Sn+2]
C32H68O4P2S4Sn
88,731,447
CC(C)(C)CC(C)(C)OP(O)(=S)SC(C)(C)CC(C)(C)C.[Sn]
C16H35O2PS2Sn
88,731,448
CCCCCC(C)(C)OP(=S)([S-])OC(C)(C)CCCCC.CCCCCC(C)(C)OP(=S)([S-])OC(C)(C)CCCCC.[Sn+2]
C32H68O4P2S4Sn
88,731,449
CCCCC(CCCC)C(=O)O[Sn]Cl
C10H19ClO2Sn
88,731,450
CCn1c2ccccc2c2cccc(/C=C/c3c4ccccc4cc4ccccc34)c21
C30H23N
88,731,451
Cc1cccc(Cl)c1/C=N/OCC(=O)O
C10H10ClNO3
88,731,452
Cc1cccc(C)c1N/C(N)=N/C(=S)NCc1ccccc1
C17H20N4S
88,731,453
Cc1ccc(S(=O)(=O)N(SNCC=Nc2cc(Cl)ccc2C)c2ccccc2)cc1
C22H22ClN3O2S2
88,731,454
O=C(Nc1cccc(Cl)c1)OCC#CCCl.[U]
C11H9Cl2NO2U
88,731,455
CCCCCCNC(S)=[NH+]CCCCCC.CCCCCCNC(S)=[NH+]CCCCCC.COP([O-])[O-]
C27H61N4O3PS2
88,731,456
ClC1=C(Cl)C(Cl)C(Cl)(SC2(Cl)C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl)C(Cl)=C1Cl
C12H2Cl12S
88,731,457
CCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cc(C)nc(C)c3)CS[C@H]12)c1cnc(N)nc1
C22H24N8O5S
88,731,458
CCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cc(C)nc(C)c3)CS[C@H]12)c1cnc(N)nc1
C22H25N8O5S+
88,731,459
CCON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cc(C)nc(C)c3)CS[C@@H]12)c1cnc(N)nc1
C22H24N8O5S
88,731,460
CCCC(O)O.CCCC(O)O
C8H20O4
88,731,461
CCCCCCCCCCCCCCCCCC(=O)C(C)(O)CC(C)(O)C(=O)[O-].[Na+]
C24H45NaO5
88,731,462
CCCOCCC(=O)C(=O)Cl
C7H11ClO3
88,731,463
OCC[N+]([S-])(CCO)CCO
C6H15NO3S
88,731,464
CCN(C(=O)c1ccc(C(C)(C)c2ccc(O)cc2)cc1)c1ccc(C(=O)Cl)cc1
C25H24ClNO3
88,731,465
CC(CC(=O)C(=O)Cl)c1ccccc1
C11H11ClO2
88,731,466
O=C(C(Cl)O/N=C/c1ccccc1Cl)N1CCOCC1
C13H14Cl2N2O3
88,731,467
CCOC(=O)Nc1cccc(Cl)c1.CCOC(=O)Nc1cccc(Cl)c1.OCC#CC#CCO
C24H26Cl2N2O6
88,731,468
CCc1cccc(CC)c1OP([O-])(=S)[S-].[Sn+2]
C10H13O2PS2Sn
88,731,469
NC(=O)CCOCCOCCOCCCO
C10H21NO5
88,731,470
N#CCC(N)(CCO)CCO
C7H14N2O2
88,731,471
CC1(C)CCCCC1OP(O)(=S)S.[Sn]
C8H17O2PS2Sn
88,731,472
CC(C)C[C@H](NCc1cccc(Cl)c1)C(=O)N[C@H](C=O)CCCN=C(N)N.Cl
C19H31Cl2N5O2
88,731,473
CC(C)C[C@H](NCc1cccc(Cl)c1)C(=O)N[C@H](C=O)CCCN=C(N)N
C19H30ClN5O2
88,731,474
CC(C)C[C@H](N)C(=O)N(Cc1cccc(Cl)c1)[C@H](C=O)CCCN=C(N)N.Cl
C19H31Cl2N5O2
88,731,475
CC(C)C[C@H](NCc1ccncc1)C(=O)N[C@H](C=O)CCCN=C(N)N.Cl
C18H31ClN6O2
88,731,476
CC(C)C[C@H](NCc1ccncc1)C(=O)N[C@H](C=O)CCCN=C(N)N
C18H30N6O2
88,731,477
CC(C)C[C@H](N)C(=O)N(Cc1ccncc1)[C@H](C=O)CCCN=C(N)N.Cl
C18H31ClN6O2
88,731,478
C/C(=C/C(C)(C)c1ccccc1O)c1ccccc1O
C18H20O2
88,731,479
CCCCCCCCCCCCS(=O)(=O)OC(C)CN
C15H33NO3S
88,731,480
CCCSC(=O)N(CCC)CCC.CCSC(=O)N(CC(C)C)CC(C)C
C21H44N2O2S2
88,731,481
COP(=O)(OC)C(OP(=O)(O)O)c1ccc(C(=O)c2ccc(Cl)cc2)cc1
C16H17ClO8P2
88,731,482
C=C.O=[N+]([O-])O.O=[N+]([O-])[O-]
C2H5N2O6-