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
⌀
88,731,282
CCCCCCNOP(C)(=O)OC
C8H20NO3P
88,731,283
C1COCCN1.CCOC1=CC(Cl)C(OCC)=CC1=[N+]=[N-].[Zn+2]
C14H22ClN3O3Zn+2
88,731,284
C1COCCN1.CCOC1=CC(=[N+]=[N-])C(OCC)C=[C-]1.[Cl-].[Zn+2]
C14H22ClN3O3Zn
88,731,285
Br.COC(=O)COC1=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCC1.COC(=O)COC1=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCC1
C52H53BrO6P2+2
88,731,286
CCCCCCCCCCC(NC(C)=O)C(=O)[O-].[Na+]
C14H26NNaO3
88,731,287
CCOC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)CO
C29H60O10
88,731,288
NCC(=O)NC(=O)C(Cl)O/N=C/c1ccccc1Cl
C11H11Cl2N3O3
88,731,289
COC1=C([PH+](c2ccccc2)c2ccccc2)CCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccccc1
C34H39O4PS
88,731,290
COC1=C(P(c2ccccc2)c2ccccc2)CCCCC1
C20H23OP
88,731,291
CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccncc3)CS[C@H]12)c1csc(N)n1)C(=O)O
C21H21N7O7S2
88,731,292
CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccncc3)CS[C@H]12)c1csc(N)n1)C(=O)O
C21H22N7O7S2+
88,731,293
CC/C=C/C(OC(C)(C)C)C(=O)O
C10H18O3
88,731,294
CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccncc3)CS[C@@H]12)c1csc(N)n1)C(=O)O
C21H21N7O7S2
88,731,295
CC(C)(C)OC/C=C/CCC(=O)O
C10H18O3
88,731,296
CC/C=C(\CC(=O)O)OC(C)(C)C
C10H18O3
88,731,297
CCCCCCCCON(C#N)C1C=CC=C/C1=C\c1ccccc1
C22H28N2O
88,731,298
C=CC(=O)OCC1CO1.C=CC=CCC(=C)C(=O)OC
C15H20O5
88,731,299
CCOC(=O)OC(C)N
C5H11NO3
88,731,300
CC(C)C[C@H](NC(=O)Cc1ccccc1O)C(=O)N[C@H](C=O)CCCN=C(N)N.Cl
C20H32ClN5O4
88,731,301
CC(C)C[C@H](N)C(=O)N(C(=O)Cc1ccccc1O)[C@H](C=O)CCCN=C(N)N.Cl
C20H32ClN5O4
88,731,302
C1CCC([N-]C2CCCC2)C1.Cl[Pt]Cl
C10H18Cl2NPt-
88,731,303
CCNC(=O)C(Cl)O/N=C/c1ccccc1Cl
C11H12Cl2N2O2
88,731,304
CC(=O)N(c1cccs1)C1C(=O)N2CC(C[n+]3ccncc3)(C(=O)[O-])CS[C@H]12
C18H18N4O4S2
88,731,305
CC(=O)N(c1cccs1)C1C(=O)N2CC(C[n+]3ccncc3)(C(=O)O)CS[C@H]12
C18H19N4O4S2+
88,731,306
CC(C)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N.Cl
C18H30ClN5O4S
88,731,307
CC(=NCC(C)O)S(=O)(=O)O.CCCS(=O)(=O)O
C8H19NO7S2
88,731,308
CC(O)C(C)NC(C)S(=O)(=O)O
C6H15NO4S
88,731,309
CC(O)CN=CCS(=O)(=O)O.CCCS(=O)(=O)O
C8H19NO7S2
88,731,310
CC(C)C[C@H](N)C(=O)N([C@H](C=O)CCCN=C(N)N)S(=O)(=O)c1ccccc1.Cl
C18H30ClN5O4S
88,731,311
CC(C)C[C@H](N)C(=O)N[C@H](C=O)CCCN=C(N)N.Cl
C12H26ClN5O2
88,731,312
CC(O)CN(CCO)C(C)S(=O)(=O)O
C7H17NO5S
88,731,313
O=C(C(Cl)O/N=C/c1ccccc1Cl)N1CC1
C11H10Cl2N2O2
88,731,314
CC(C)CC(COCC[N+](C)(C)C(=O)c1ccccc1)(CC(C)C)Oc1ccccc1.[Cl-]
C27H40ClNO3
88,731,315
CN(C)C(=O)C(Cl)O/N=C/c1ccccc1Cl
C11H12Cl2N2O2
88,731,316
O=S(=O)([O-])CC[S+](CCS(=O)(=O)[O-])CCS(=O)(=O)[O-].[Na+].[Na+]
C6H12Na2O9S4
88,731,317
O=S(=O)(O)CC[S+](CCS(=O)(=O)O)CCS(=O)(=O)O.[Na].[Na]
C6H15Na2O9S4+
88,731,318
CCOC(=O)C1(CC(C)CCCc2cccc(Cl)c2)CO1
C17H23ClO3
88,731,319
CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccnc(N(CCO)CCO)c3)CS[C@H]12)c1csc(N)n1
C22H26N8O7S2
88,731,320
CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccnc(N(CCO)CCO)c3)CS[C@H]12)c1csc(N)n1
C22H27N8O7S2+
88,731,321
CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C(N(C)C)[n+]3ccncc3)CS[C@H]12)c1nsc(N)n1
C19H21N9O5S2
88,731,322
CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C(N(C)C)[n+]3ccncc3)CS[C@H]12)c1nsc(N)n1
C19H22N9O5S2+
88,731,323
CC(C)Cc1cccc(C(=O)[N+](C)(C)C(C)OCCOc2ccccc2)c1CC(C)C.[Cl-]
C27H40ClNO3
88,731,324
CC(C)Cc1cccc(C(=O)[N+](C)(C)C(C)OCCOc2ccccc2)c1CC(C)C
C27H40NO3+
88,731,325
C/C=C/C(=O)OCC(O)CC(C)(C)c1ccc(CC(O)COC(=O)c2c3ccccc3cc3ccccc23)cc1
C34H36O6
88,731,326
CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C(N(C)C)[n+]3ccncc3)CS[C@@H]12)c1nsc(N)n1
C19H21N9O5S2
88,731,327
CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccnc(N(CCO)CCO)c3)CS[C@@H]12)c1csc(N)n1
C22H26N8O7S2
88,731,328
C[Si](C)(C)C(C(N)=O)[Si](C)(C)C.C[Si](C)(C)CC(N)=O
C13H34N2O2Si3
88,731,329
CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ccccc4c3)CS[C@H]12)c1coc(N)n1
C23H20N6O6S
88,731,330
CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccc4ccccc4c3)CS[C@H]12)c1coc(N)n1
C23H21N6O6S+
88,731,331
C[Si](C)(C)C(C(N)=O)C(C(N)=O)([Si](C)(C)C)[Si](C)(C)C
C13H32N2O2Si3
88,731,332
CNC(=O)O/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccncc3)CS[C@H]12)c1csc(N)n1
C19H18N8O6S2
88,731,333
CNC(=O)O/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccncc3)CS[C@H]12)c1csc(N)n1
C19H19N8O6S2+
88,731,334
CNC(=O)ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccncc3)CS[C@@H]12)c1csc(N)n1
C19H18N8O6S2
88,731,335
CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ccccc4c3)CS[C@@H]12)c1coc(N)n1
C23H20N6O6S
88,731,336
CC(=O)[CH-]C(C)=O.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[Rh]
C13H15O10Rh-9
88,731,337
CCCCC(CC)Cc1cccc(-c2cccc(/C=C/C(=O)O)c2)c1C#N
C24H27NO2
88,731,338
O=C(/C=C/c1ccccc1)OS(=O)(=O)O
C9H8O5S
88,731,339
ON=C1CCC2=C1CC1CNC3=CCCC2=C31
C14H16N2O
88,731,340
CN1CCN(CC(O)C#N)CC1
C8H15N3O
88,731,342
O=C1CCCC/C1=C1/C=CC=CC1P(c1ccccc1)c1ccccc1
C24H23OP
88,731,343
CCC(=O)OCCOC(N)=O
C6H11NO4
88,731,344
O=C1C=C(OOC(=O)c2ccccc2)C(=O)O1
C11H6O6
88,731,345
CCCCCCCCCCCCCCCCC[N+](C)(C)CCCC[Si](OC)(OC)OC.[Cl-]
C26H58ClNO3Si
88,731,346
CCOC(=O)/C(=C\C(Cl)(Cl)Cl)C(C)C
C9H13Cl3O2
88,731,347
CCCCCCCCCCCCN(CCCCCCCCCCCC)CCOC(CCCCCCC)Cc1ccccc1S(=O)(=O)O
C41H77NO4S
88,731,348
CCCCCCCCO[N+](=O)[O-].[NH4+]
C8H21N2O3+
88,731,349
COC1=C(OC)C(=S)c2cccc(-c3ccncc3)c2C1=O
C17H13NO3S
88,731,350
CCCCCCCCO[N+](=O)OCCCCCCCC.N
C16H37N2O3+
88,731,351
Nc1ccc([N+](=O)[O-])cc1C(=O)O.c1cc[n-]c1
C11H10N3O4-
88,731,352
CCCC(=O)N[C@@](CC)(CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N.Cl
C18H36ClN5O3
88,731,353
Clc1nccnc1C1CNCCO1
C8H10ClN3O
88,731,354
CC(=NCC(O)CO)S(=O)(=O)O.CCCS(=O)(=O)O
C8H19NO8S2
88,731,355
CCOP(=O)(O)C(Br)c1ccc(OC)c(OC)c1
C11H16BrO5P
88,731,356
CCCS(=O)(=O)O.O=S(=O)(O)CC=NCC(O)CO
C8H19NO8S2
88,731,357
CCC=COCCCOc1cccc2cc(-c3nn[nH]n3)c(=O)oc12
C17H18N4O4
88,731,358
Nc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccccc4)CS[C@H]23)cs1
C18H16N6O5S2
88,731,359
Nc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)O)=C(C[n+]4ccccc4)CS[C@H]23)cs1
C18H17N6O5S2+
88,731,360
CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccnc(NCCO)c3)CS[C@H]12)c1csc(N)n1
C20H22N8O6S2
88,731,361
CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccnc(NCCO)c3)CS[C@H]12)c1csc(N)n1
C20H23N8O6S2+
88,731,362
Nc1nc(C(=NO)C(=O)NC2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccccc4)CS[C@@H]23)cs1
C18H16N6O5S2
88,731,363
Nc1nc(C(=NO)C(=O)NC2C(=O)N3C(C(=O)O)=C(C[n+]4ccccc4)CS[C@@H]23)cs1
C18H17N6O5S2+
88,731,364
CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccnc(NCCO)c3)CS[C@@H]12)c1csc(N)n1
C20H22N8O6S2
88,731,365
Nc1nc(/C(=N\O)C(=O)NC2C(=O)N3CC(C[n+]4ccccc4)(C(=O)[O-])CS[C@H]23)cs1
C18H18N6O5S2
88,731,366
Nc1nc(/C(=N\O)C(=O)NC2C(=O)N3CC(C[n+]4ccccc4)(C(=O)O)CS[C@H]23)cs1
C18H19N6O5S2+
88,731,367
CC(=O)OC[C@H]1O[C@@H](Sc2ccc(NC(=O)CCCCCCCCC(=O)Nc3ccc(S[C@@H]4O[C@H](COC(C)=O)[C@@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
C74H96N2O36S2
88,731,368
CCCCCCCCCCC(N)C(=O)OC(=O)CC.CCNCC
C19H40N2O3
88,731,369
CCCCCCCCCCC(N)C(=O)OC(=O)CC
C15H29NO3
88,731,370
CCC(=S)NOC(=O)N(C)S(=O)N(C1CCCCC1)P(=S)(OC)OC
C13H26N3O5PS3
88,731,371
CCCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccnc(NCC)c3)CS[C@H]12)c1csc(N)n1
C22H26N8O5S2
88,731,372
CCCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccnc(NCC)c3)CS[C@H]12)c1csc(N)n1
C22H27N8O5S2+
88,731,373
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O[N+](=O)[O-])C(=O)COS(C)(=O)=O
C22H31NO8S
88,731,374
COP(=S)(OC)C1(NS(=O)CNC(=O)O/N=C(\C)SC)CCCCC1
C13H26N3O5PS3
88,731,375
CCCCCCCCCCC(Cl)C(=O)[O-].CCCCCCCCCCC(Cl)C(=O)[O-].C[Sn+2]C
C26H50Cl2O4Sn
88,731,376
CCCON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccnc(NCC)c3)CS[C@@H]12)c1csc(N)n1
C22H26N8O5S2
88,731,377
CCC(=S)NOC(=O)NCS(=O)N(C1CCCCC1)P(=S)(OC)OC
C13H26N3O5PS3
88,731,378
C=C(C)CCO/C(=C\C)CC
C10H18O
88,731,379
C=C([As])C(=O)OC(=O)[C@H](COC(=O)[C@@H](N)CO)NC(=O)c1cccc(O)c1O
C16H17AsN2O9
88,731,380
CC(N(C(CO)CO)C(CO)CO)S(=O)(=O)O
C8H19NO7S
88,731,381
C=CC(O)OP(OC(O)C=C)OC(O)C=C
C9H15O6P
88,731,382
CCC(O)c1nc(Cl)nc(Cl)n1
C6H7Cl2N3O