spec2struct
Collection
2 items
•
Updated
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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 |
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