CID
int64 1
172M
| smiles
large_stringlengths 1
3.78k
| molecular_formula
large_stringlengths 1
110
⌀ |
|---|---|---|
88,731,483 | O=C(CCCC(=O)Nc1ccc([C@]2(S)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1)Nc1ccc([C@]2(S)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1 | C29H34N2O14S2 |
88,731,484 | C#CCNC(=S)/N=C(\N)Nc1c(C)cccc1CC | C14H18N4S |
88,731,485 | CCOC(=O)/C(Cl)=C(/CC)C(=O)OCC | C10H15ClO4 |
88,731,486 | O=C([O-])c1cccc(S(=O)(=O)O)c1C(=O)[O-].[Fe+2] | C8H4FeO7S |
88,731,487 | NNC(=O)C(Cl)O/N=C/c1ccccc1Cl | C9H9Cl2N3O2 |
88,731,488 | FC(F)=C(F)c1c(F)c(F)c(F)c2c(F)c(F)c(F)c(F)c12 | C12F10 |
88,731,489 | FC(F)=C(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F | C7F14 |
88,731,490 | NC(=O)CC[C@](N)(C(=O)O)C(=O)CO/N=C/c1c(Cl)cccc1Cl | C14H15Cl2N3O5 |
88,731,491 | CCO.ClCCl.O=CO | C4H10Cl2O3 |
88,731,492 | O=C(C(Cl)O/N=C/c1ccccc1Cl)N1CCCC1 | C13H14Cl2N2O2 |
88,731,493 | O=C(O)CO/N=C/c1c(Br)cccc1I | C9H7BrINO3 |
88,731,494 | CN1C(=O)CS/C1=N/C(=O)Nc1c(Br)cccc1Br | C11H9Br2N3O2S |
88,731,495 | CCCCCCCC(=O)OC1(N)C=CC(C#N)/C(=C\c2ccccc2)C1 | C22H28N2O2 |
88,731,496 | CCCCOC(=O)C(C(CCCC)C(=O)O)=P(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1 | C30H35O7P |
88,731,501 | CC1(N2CC2C#N)CC=C(C(=O)O)O1 | C9H10N2O3 |
88,731,502 | CC[P+](CC)(CC)CCCCCCCCCCCCCCP(c1ccccc1)c1ccccc1 | C32H53P2+ |
88,731,503 | C=C(C)C(=O)OCC[NH2+]C(C)(C)CC[Si](OC)(OC)OC.[Cl-] | C14H30ClNO5Si |
88,731,504 | CCS(=O)(=O)c1nc2ccc(S(=O)(=O)O)cc2s1.Cl | C9H10ClNO5S3 |
88,731,505 | CCCCCCCCCCCCCC(P(c1ccccc1)c1ccccc1)[P+](CC)(CC)CC | C32H53P2+ |
88,731,506 | O=C(CS([OH2+])(c1ccccc1)c1ccccc1)c1ccccc1.[Cl-] | C20H19ClO2S |
88,731,507 | CN(C)C(=S)SCCCN | C6H14N2S2 |
88,731,508 | CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4c(N)cccc4c3)CS[C@H]12)c1coc(N)n1 | C23H21N7O6S |
88,731,509 | CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccc4c(N)cccc4c3)CS[C@H]12)c1coc(N)n1 | C23H22N7O6S+ |
88,731,510 | CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4c(N)cccc4c3)CS[C@@H]12)c1coc(N)n1 | C23H21N7O6S |
88,731,511 | O=C1COC(=S)N1c1ccc(S(=O)(=O)O)cc1 | C9H7NO5S2 |
88,731,512 | CC(C)(C)C(=O)C(Oc1cccc(C(=O)O)c1)C(=O)Nc1ccc(Cl)cc1Cl | C20H19Cl2NO5 |
88,731,513 | CCCCCP(O)(=S)Cl | C5H12ClOPS |
88,731,514 | CCCCCSP(=O)(O)O.Cl | C5H14ClO3PS |
88,731,515 | CCCCCP(O)(O)=S.Cl | C5H14ClO2PS |
88,731,516 | CCN1CN(CC#CCS(=O)(=O)O)c2cc(Cl)c(Cl)cc21.CC[n+]1c(C=CC=C2Nc3ccccc3S2)sc2ccccc21.[OH-] | C32H32Cl2N4O4S3 |
88,731,517 | CC(=O)O.CCOC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C | C33H61N7O12 |
88,731,518 | CCOC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C | C31H57N7O10 |
88,731,519 | CCCCCc1ccccc1S(=O)(=O)O.[Na] | C11H16NaO3S |
88,731,521 | NN1OC=NC1/C(=N\O)C(=O)O | C4H6N4O4 |
88,731,522 | CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccncc3)CS[C@H]12)c1nccc(N)n1)C(=O)O | C22H22N8O7S |
88,731,523 | CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccncc3)CS[C@H]12)c1nccc(N)n1)C(=O)O | C22H23N8O7S+ |
88,731,524 | CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N.Cl | C19H30ClN5O3 |
88,731,525 | O=P(O)(Cl)N1CCCCC1 | C5H11ClNO2P |
88,731,526 | CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccncc3)CS[C@@H]12)c1nccc(N)n1)C(=O)O | C22H22N8O7S |
88,731,527 | CC(C)C[C@H](N)C(=O)N(C(=O)c1ccccc1)[C@H](C=O)CCCN=C(N)N.Cl | C19H30ClN5O3 |
88,731,528 | CC(C)Cc1ccc(N=S(=O)=O)c(CC(C)C)c1 | C14H21NO2S |
88,731,529 | CO[C@]1(NC(=O)COc2ccccc2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CC=O)COC21 | C31H28N2O8 |
88,731,530 | CO[C@@]1(NC(=O)COc2ccccc2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CC=O)COC21 | C31H28N2O8 |
88,731,531 | OP(O)(=S)NCCCCSCl | C4H11ClNO2PS2 |
88,731,533 | C=C(C)/C=C/N1C(C)(C)CC(O)CC1(C)CC | C15H27NO |
88,731,534 | OCc1c(CO)c(CBr)c(CBr)c(CBr)c1CBr | C12H14Br4O2 |
88,731,535 | O=P(O)(O)NP(=O)(O)Oc1cc2ccccc2c2cc3ccccc3cc12 | C18H15NO6P2 |
88,731,536 | CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ccc(N)cc4c3)CS[C@H]12)c1noc(N)n1 | C22H20N8O6S |
88,731,537 | CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccc4ccc(N)cc4c3)CS[C@H]12)c1noc(N)n1 | C22H21N8O6S+ |
88,731,538 | CC(C)=O.COCNC(=O)C=CCC(C)=O | C11H19NO4 |
88,731,539 | CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ccc(N)cc4c3)CS[C@@H]12)c1noc(N)n1 | C22H20N8O6S |
88,731,540 | CC(C)C[C@H](NC(=O)c1cccs1)C(=O)N[C@H](C=O)CCCN=C(N)N.Cl | C17H28ClN5O3S |
88,731,541 | CC([N+](CCO)(CCO)CCO)S(=O)(=O)O.C[N+](C)(C)CC(=O)[O-] | C13H31N2O8S+ |
88,731,542 | C[N+](C)(C)CC(=O)[O-].O=S(=O)(O)C[N+](CCO)(CCO)CCO | C12H29N2O8S+ |
88,731,543 | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NO)CC[C@@H]43)[C@@H]1CCC2=CC#N | C20H26N2O |
88,731,544 | CCC.OCCOCCO | C7H18O3 |
88,731,545 | O=C(OO)OCCCCc1ccccc1 | C11H14O4 |
88,731,546 | O=C1OC(=O)C2CC=CCC12.O=C1OC(=O)C2CCC=CC12 | C16H16O6 |
88,731,547 | C#C[C@]1(OC(C)=O)C=C[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21CC | C23H30O2 |
88,731,548 | CCCN(C(=O)c1ccc(C(C)(C)c2ccc(O)cc2)cc1)c1cccc(C(=O)Cl)c1 | C26H26ClNO3 |
88,731,549 | Br.C=CC[CH2-].C=N.F[CH-]F.[Mg+2] | C6H12BrF2MgN |
88,731,550 | CCOC1=CC(=[N+]=[N-])C(OCC)C=C1Sc1ccc(C)cc1.[Cl-] | C17H20ClN2O2S- |
88,731,551 | CC(C)c1cccc(O)c1.O=S(=O)(O)C(F)(F)F.OO | C10H15F3O6S |
88,731,552 | CCCCCC(C)(O)C1(CCC2(CO)CCOO2)CCCSS1 | C17H32O4S2 |
88,731,553 | C=C(C)C(=O)Cl.[Pb] | C4H5ClOPb |
88,731,554 | CO[Si](OC)(OC)OCCCNCCNCCN | C10H27N3O4Si |
88,731,555 | CC(C)OP(=S)([S-])OC(C)C.CC(C)OP(=S)([S-])OC(C)C.[Sn+2] | C12H28O4P2S4Sn |
88,731,556 | CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccnc(N(C)C)c3)CS[C@H]12)c1csc(N)n1 | C20H22N8O5S2 |
88,731,557 | CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccnc(N(C)C)c3)CS[C@H]12)c1csc(N)n1 | C20H23N8O5S2+ |
88,731,558 | CCOC(=O)CN(CP)C(=O)C(F)(F)F.Cl.Cl | C7H13Cl2F3NO3P |
88,731,559 | CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccnc(N(C)C)c3)CS[C@@H]12)c1csc(N)n1 | C20H22N8O5S2 |
88,731,560 | C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3.OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | C50H82O29 |
88,731,561 | COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(c3ccccc3)S(=O)(=O)O)[C@H]2SC1 | C16H16N2O8S2 |
88,731,562 | COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(c3ccccc3)S(=O)(=O)O)[C@@H]2SC1 | C16H16N2O8S2 |
88,731,564 | O=C(Cc1cccs1)NC1(CN2C=[C+]C=CC2)C(=O)N2C(C(=O)[O-])=CCS[C@H]21 | C19H17N3O4S2 |
88,731,565 | O=C(Cc1cccs1)NC1(CN2C=[C+]C=CC2)C(=O)N2C(C(=O)O)=CCS[C@H]21 | C19H18N3O4S2+ |
88,731,567 | CCOC(=NO)c1ccccc1CC | C11H15NO2 |
88,731,568 | CCC(C)ONC(=O)c1ccccc1 | C11H15NO2 |
88,731,569 | CN(C)P=O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1 | C14H19N4O3P |
88,731,570 | Cc1c[n+](CC2(C(=O)[O-])CS[C@@H]3C(N)C(=O)N3C2)ccn1 | C13H16N4O3S |
88,731,571 | Cc1c[n+](CC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)ccn1 | C13H17N4O3S+ |
88,731,572 | C=CCC(CCCC)c1ccccc1S(=O)(=O)[O-].[Na+] | C14H19NaO3S |
88,731,573 | C=CCc1cccc(S(=O)(=O)[O-])c1CCCCC.[Na+] | C14H19NaO3S |
88,731,574 | CC(=O)CCC(=O)O.O=[Cr](=O)(O)O | C5H10CrO7 |
88,731,575 | Nc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccnc(N(CCO)CCO)c4)CS[C@H]23)cs1 | C21H24N8O7S2 |
88,731,576 | Nc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)O)=C(C[n+]4ccnc(N(CCO)CCO)c4)CS[C@H]23)cs1 | C21H25N8O7S2+ |
88,731,577 | CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(=O)N3CCN(C)CC3)CS(=O)[C@H]12)c1ccco1 | C21H25N5O9S |
88,731,578 | CC(O)/C(=C/c1nc2ccccc2[nH]1)n1cnc2ccccc21 | C18H16N4O |
88,731,579 | Nc1nc(C(=NO)C(=O)NC2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccnc(N(CCO)CCO)c4)CS[C@@H]23)cs1 | C21H24N8O7S2 |
88,731,580 | Nc1nc(C(=NO)C(=O)NC2C(=O)N3C(C(=O)O)=C(C[n+]4ccnc(N(CCO)CCO)c4)CS[C@@H]23)cs1 | C21H25N8O7S2+ |
88,731,581 | CC(=O)NOCc1ccccc1CCCOc1cccc(CN2CCCCC2)c1 | C24H32N2O3 |
88,731,582 | C=CC(N)=O.CCCNC(=O)/C(C)=C(/C)N | C11H21N3O2 |
88,731,583 | C=CC(=O)O[Si](C)CCC | C7H13O2Si |
88,731,584 | CCCCSC(=O)CCC(=O)SCCCC | C12H22O2S2 |
88,731,585 | C=CC(=O)OC(CC)C[Si] | C7H11O2Si |
88,731,586 | CCCCC(CC(=O)O)C(=O)S | C8H14O3S |
88,731,587 | C/C=C(\CC)OC1=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCCC1.[Br-] | C29H32BrOP |
88,731,588 | C/C=C(\CC)OC1=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCCC1 | C29H32OP+ |
88,731,589 | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@](S)(c3cccc([C@]4(S)O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)c3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | C30H46O20S2 |
88,731,590 | CN(C)CCCC(CNC(=O)N(CCCl)N=O)(C1CCCCC1)C1CCCCC1.O=C(O)/C=C\C(=O)O | C26H45ClN4O6 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.