AID int64 587 594 | CID int64 199 136M | SMILES large_stringlengths 10 273 | InChI large_stringlengths 40 468 | InChIKey large_stringlengths 27 27 | SMILES_sanitized large_stringlengths 8 226 |
|---|---|---|---|---|---|
590 | 3,676 | CCN(CC)CC(=O)NC1=C(C=CC=C1C)C | InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) | NNJVILVZKWQKPM-UHFFFAOYSA-N | CCN(CC)CC(=O)Nc1c(C)cccc1C |
590 | 3,698 | C1=CN=CC=C1C2=CNC(=O)C(=C2)N | InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14) | RNLQIBCLLYYYFJ-UHFFFAOYSA-N | Nc1cc(-c2ccncc2)c[nH]c1=O |
590 | 3,715 | CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O | InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) | CGIGDMFJXJATDK-UHFFFAOYSA-N | COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 |
590 | 3,797 | CC(C)N(CCC(=O)C1=CC2=CC=CC=C2C=C1)CC3=CC=CC=C3 | InChI=1S/C23H25NO/c1-18(2)24(17-19-8-4-3-5-9-19)15-14-23(25)22-13-12-20-10-6-7-11-21(20)16-22/h3-13,16,18H,14-15,17H2,1-2H3 | JSASWRWALCMOQP-UHFFFAOYSA-N | CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1 |
590 | 4,075 | C1=CC(=C(C=C1N)C(=O)O)O | InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) | KBOPZPXVLCULAV-UHFFFAOYSA-N | Nc1ccc(O)c(C(=O)O)c1 |
590 | 4,375 | CNC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2 | InChI=1S/C13H11N3O/c1-14-13(17)11-6-9-8-4-2-3-5-10(8)16-12(9)7-15-11/h2-7,16H,1H3,(H,14,17) | QMCOPDWHWYSJSA-UHFFFAOYSA-N | CNC(=O)c1cc2c(cn1)[nH]c1ccccc12 |
590 | 4,431 | COC1=CC=CC=C1N2CCN(CC2)CCCCN3C(=O)C4=CC=CC=C4C3=O | InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3 | SJDOMIRMMUGQQK-UHFFFAOYSA-N | COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1 |
590 | 4,628 | CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O | InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) | KYGZCKSPAKDVKC-UHFFFAOYSA-N | CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 |
590 | 4,629 | C[N+](C)(C)CC#CCN1CCCC1=O | InChI=1S/C11H19N2O/c1-13(2,3)10-5-4-8-12-9-6-7-11(12)14/h6-10H2,1-3H3/q+1 | CANZROMYQDHYHR-UHFFFAOYSA-N | C[N+](C)(C)CC#CCN1CCCC1=O |
590 | 4,838 | C1CNCCC1S(=O)(=O)O | InChI=1S/C5H11NO3S/c7-10(8,9)5-1-3-6-4-2-5/h5-6H,1-4H2,(H,7,8,9) | UGBJGGRINDTHIH-UHFFFAOYSA-N | O=S(=O)(O)C1CCNCC1 |
590 | 4,849 | C1CCN(C1)C2=C(C(=CC(=C2)C(=O)O)S(=O)(=O)N)OC3=CC=CC=C3 | InChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23) | UJEWTUDSLQGTOA-UHFFFAOYSA-N | NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1 |
590 | 4,893 | COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC | InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) | IENZQIKPVFGBNW-UHFFFAOYSA-N | COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC |
590 | 4,909 | CCC1(C(=O)NCNC1=O)C2=CC=CC=C2 | InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) | DQMZLTXERSFNPB-UHFFFAOYSA-N | CCC1(c2ccccc2)C(=O)NCNC1=O |
590 | 4,913 | CCN(CC)CCNC(=O)C1=CC=C(C=C1)N | InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17) | REQCZEXYDRLIBE-UHFFFAOYSA-N | CCN(CC)CCNC(=O)c1ccc(N)cc1 |
590 | 4,926 | CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31 | InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3 | ZGUGWUXLJSTTMA-UHFFFAOYSA-N | CN(C)CCCN1c2ccccc2Sc2ccccc21 |
590 | 4,943 | CC(C)C1=C(C(=CC=C1)C(C)C)O | InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3 | OLBCVFGFOZPWHH-UHFFFAOYSA-N | CC(C)c1cccc(C(C)C)c1O |
590 | 4,976 | CNCCCC1C2=CC=CC=C2C=CC3=CC=CC=C13 | InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3 | BWPIARFWQZKAIA-UHFFFAOYSA-N | CNCCCC1c2ccccc2C=Cc2ccccc21 |
590 | 5,011 | C1CN(CCN1)C2=NC3=CC=CC=C3C=C2 | InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2 | XRXDAJYKGWNHTQ-UHFFFAOYSA-N | c1ccc2nc(N3CCNCC3)ccc2c1 |
590 | 5,013 | CN1CCN(CC1)C2=NC3=CC=CC=C3C=C2 | InChI=1S/C14H17N3/c1-16-8-10-17(11-9-16)14-7-6-12-4-2-3-5-13(12)15-14/h2-7H,8-11H2,1H3 | HOMWNUXPSJQSSU-UHFFFAOYSA-N | CN1CCN(c2ccc3ccccc3n2)CC1 |
590 | 5,073 | CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F | InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 | RAPZEAPATHNIPO-UHFFFAOYSA-N | Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2 |
590 | 5,191 | CCN(CC)CCOC(=O)C1=CC(=C(C=C1OC)N)Cl | InChI=1S/C14H21ClN2O3/c1-4-17(5-2)6-7-20-14(18)10-8-11(15)12(16)9-13(10)19-3/h8-9H,4-7,16H2,1-3H3 | FFNWMBDISAYHDC-UHFFFAOYSA-N | CCN(CC)CCOC(=O)c1cc(Cl)c(N)cc1OC |
590 | 5,230 | CP(=O)(CCCN)O | InChI=1S/C4H12NO2P/c1-8(6,7)4-2-3-5/h2-5H2,1H3,(H,6,7) | NHVRIDDXGZPJTJ-UHFFFAOYSA-N | CP(=O)(O)CCCN |
590 | 5,265 | C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29) | DKGZKTPJOSAWFA-UHFFFAOYSA-N | O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1 |
590 | 5,320 | CC(=O)NS(=O)(=O)C1=CC=C(C=C1)N | InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11) | SKIVFJLNDNKQPD-UHFFFAOYSA-N | CC(=O)NS(=O)(=O)c1ccc(N)cc1 |
590 | 5,323 | COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC | InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) | ZZORFUFYDOWNEF-UHFFFAOYSA-N | COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 |
590 | 5,329 | CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N | InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) | JLKIGFTWXXRPMT-UHFFFAOYSA-N | Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 |
590 | 5,339 | C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O | InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25) | NCEXYHBECQHGNR-UHFFFAOYSA-N | O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O |
590 | 5,379 | CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F | InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) | XUBOMFCQGDBHNK-UHFFFAOYSA-N | COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 |
590 | 5,401 | COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC | InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22) | VCKUSRYTPJJLNI-UHFFFAOYSA-N | COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC |
590 | 5,533 | C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl | InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 | PHLBKPHSAVXXEF-UHFFFAOYSA-N | O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12 |
590 | 5,546 | C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N | InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) | FNYLWPVRPXGIIP-UHFFFAOYSA-N | Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1 |
590 | 5,560 | C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl | InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16) | LMJSLTNSBFUCMU-UHFFFAOYSA-N | NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O |
590 | 5,585 | CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C | InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3 | FMHHVULEAZTJMA-UHFFFAOYSA-N | Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 |
590 | 5,610 | C1=CC(=CC=C1CCN)O | InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 | DZGWFCGJZKJUFP-UHFFFAOYSA-N | NCCc1ccc(O)cc1 |
590 | 5,639 | CN1C(=CC(=O)N(C1=O)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC | InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3 | ICMGLRUYEQNHPF-UHFFFAOYSA-N | COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1 |
590 | 5,745 | CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O | InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 | ITRJWOMZKQRYTA-RFZYENFJSA-N | CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C |
590 | 5,853 | COP(=O)(C(C(Cl)(Cl)Cl)O)OC | InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 | NFACJZMKEDPNKN-UHFFFAOYSA-N | COP(=O)(OC)C(O)C(Cl)(Cl)Cl |
590 | 6,088 | CNCCC1=CNC2=CC=CC=C21 | InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3 | NCIKQJBVUNUXLW-UHFFFAOYSA-N | CNCCc1c[nH]c2ccccc12 |
590 | 6,100 | CC[N+](C)(C)CC1=CC=CC=C1Br.CC1=CC=C(C=C1)S(=O)(=O)[O-] | InChI=1S/C11H17BrN.C7H8O3S/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1 | KVWNWTZZBKCOPM-UHFFFAOYSA-M | CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1 |
590 | 6,114 | CC(C[N+](C)(C)C)OC(=O)C.[Cl-] | InChI=1S/C8H18NO2.ClH/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1 | JHPHVAVFUYTVCL-UHFFFAOYSA-M | CC(=O)OC(C)C[N+](C)(C)C |
590 | 6,199 | C1=CC(=O)OC2=CC3=C(C=CO3)C=C21 | InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H | ZCCUUQDIBDJBTK-UHFFFAOYSA-N | O=c1ccc2cc3ccoc3cc2o1 |
590 | 6,234 | C1[C@H](C(=O)NO1)N | InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1 | DYDCUQKUCUHJBH-UWTATZPHSA-N | N[C@@H]1CONC1=O |
590 | 6,249 | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C | InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 | AVKUERGKIZMTKX-NJBDSQKTSA-N | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O |
590 | 6,322 | C(C[C@@H](C(=O)O)N)CN=C(N)N | InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 | ODKSFYDXXFIFQN-BYPYZUCNSA-N | NC(N)=NCCC[C@H](N)C(=O)O |
590 | 6,759 | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@H]([C@H]([C@H](CO)O)O)O | InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m1/s1 | AUNGANRZJHBGPY-MBNYWOFBSA-N | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C |
590 | 6,760 | COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC | InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3 | SLSIBLKBHNKZTB-UHFFFAOYSA-N | COc1ccc2c(OC)c3ccoc3nc2c1OC |
590 | 8,515 | C1=CC=C2C(=C1)C3=NNC4=CC=CC(=C43)C2=O | InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16) | ACPOUJIDANTYHO-UHFFFAOYSA-N | O=C1c2ccccc2-c2n[nH]c3cccc1c23 |
590 | 8,588 | CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31 | InChI=1S/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3 | OXEUETBFKVCRNP-UHFFFAOYSA-N | CCn1c2ccccc2c2cc(N)ccc21 |
590 | 8,980 | CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl | InChI=1S/C17H21NO.ClH/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,17H,13-14H2,1-2H3;1H | PCHPORCSPXIHLZ-UHFFFAOYSA-N | CN(C)CCOC(c1ccccc1)c1ccccc1 |
590 | 9,066 | CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=N2.Cl | InChI=1S/C16H21N3.ClH/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15;/h3-11H,12-14H2,1-2H3;1H | FSSICIQKZGUEAE-UHFFFAOYSA-N | CN(C)CCN(Cc1ccccc1)c1ccccn1 |
590 | 11,373 | C1=CC2=C(C=CC(=C2)N)N=C1 | InChI=1S/C9H8N2/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,10H2 | RJSRSRITMWVIQT-UHFFFAOYSA-N | Nc1ccc2ncccc2c1 |
590 | 11,790 | C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C4=CC=CC=C4C=C3 | InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H | VFMMPHCGEFXGIP-UHFFFAOYSA-N | O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 |
590 | 12,492 | C[C@@H]1CCC[C@@H](N1NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N)C | InChI=1S/C14H20ClN3O3S/c1-9-4-3-5-10(2)18(9)17-14(19)11-6-7-12(15)13(8-11)22(16,20)21/h6-10H,3-5H2,1-2H3,(H,17,19)(H2,16,20,21)/t9-,10+ | LBXHRAWDUMTPSE-AOOOYVTPSA-N | C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 |
590 | 14,987 | CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)CO | InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15-/m1/s1 | BIXJFIJYBLJTMK-MEBBXXQBSA-N | CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21 |
590 | 15,548 | CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC | InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 | KGPAYJZAMGEDIQ-UHFFFAOYSA-N | COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC |
590 | 15,732 | C1=CC=C(C=C1)C2=CN=C(O2)C3=CC=C(C=C3)C4=NC=C(O4)C5=CC=CC=C5 | InChI=1S/C24H16N2O2/c1-3-7-17(8-4-1)21-15-25-23(27-21)19-11-13-20(14-12-19)24-26-16-22(28-24)18-9-5-2-6-10-18/h1-16H | MASVCBBIUQRUKL-UHFFFAOYSA-N | c1ccc(-c2cnc(-c3ccc(-c4ncc(-c5ccccc5)o4)cc3)o2)cc1 |
590 | 16,230 | C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N.Cl | InChI=1S/C6H8ClN7O.ClH/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;/h(H4,8,9,13)(H4,10,11,14,15);1H | ACHKKGDWZVCSNH-UHFFFAOYSA-N | NC(N)=NC(=O)c1nc(Cl)c(N)nc1N |
590 | 16,231 | C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N | InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) | XSDQTOBWRPYKKA-UHFFFAOYSA-N | NC(N)=NC(=O)c1nc(Cl)c(N)nc1N |
590 | 20,926 | CCOC(=O)C1=CC2=C(N1)C=CC(=C2)OC | InChI=1S/C12H13NO3/c1-3-16-12(14)11-7-8-6-9(15-2)4-5-10(8)13-11/h4-7,13H,3H2,1-2H3 | NPIUAXNFAUGNHP-UHFFFAOYSA-N | CCOC(=O)c1cc2cc(OC)ccc2[nH]1 |
590 | 24,360 | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O | InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 | VSJKWCGYPAHWDS-FQEVSTJZSA-N | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 |
590 | 26,596 | CCCCC1=CC2=C(C=C1)N=C(N2)NC(=O)OC | InChI=1S/C13H17N3O2/c1-3-4-5-9-6-7-10-11(8-9)15-12(14-10)16-13(17)18-2/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17) | YRWLZFXJFBZBEY-UHFFFAOYSA-N | CCCCc1ccc2nc(NC(=O)OC)[nH]c2c1 |
590 | 31,116 | CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C | InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1 | HEFIYUQVAZFDEE-MKTPKCENSA-N | CC(C)[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O |
590 | 32,324 | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@H](C3=CC=C(C=C3)O)N)C(=O)O)C | InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10+,11-,14+/m0/s1 | LSQZJLSUYDQPKJ-BBGACYKPSA-N | CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O |
590 | 34,312 | C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N | InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) | CTRLABGOLIVAIY-UHFFFAOYSA-N | NC(=O)N1c2ccccc2CC(=O)c2ccccc21 |
590 | 35,375 | C1=CC=C(C(=C1)C(=O)OCCOCCO)NC2=CC=CC(=C2)C(F)(F)F | InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2 | XILVEPYQJIOVNB-UHFFFAOYSA-N | O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1 |
590 | 44,383 | COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC.Cl | InChI=1S/C19H25N5O4.ClH/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22);1H | IWSWDOUXSCRCKW-UHFFFAOYSA-N | COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC |
590 | 44,600 | C1=CC(=CC=C1[C@H](CC(=O)O)CN)Cl | InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m1/s1 | KPYSYYIEGFHWSV-MRVPVSSYSA-N | NC[C@@H](CC(=O)O)c1ccc(Cl)cc1 |
590 | 51,039 | C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl | InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1 | QYIYFLOTGYLRGG-GPCCPHFNSA-N | N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1 |
590 | 53,276 | CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N | InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20) | JUUFBMODXQKSTD-UHFFFAOYSA-N | CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N |
590 | 53,278 | CC(=O)N[C@@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC | InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m1/s1 | IAKHMKGGTNLKSZ-MRXNPFEDSA-N | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=O)CC2 |
590 | 60,699 | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN(C)C)O)N=C4C3=C2)O.Cl | InChI=1S/C23H23N3O5.ClH/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20;/h5-8,27,30H,4,9-11H2,1-3H3;1H/t23-;/m0./s1 | DGHHQBMTXTWTJV-BQAIUKQQSA-N | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1 |
590 | 62,547 | C1CC2=CC=C(C3=CC=CC1=C23)N | InChI=1S/C12H11N/c13-11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5,13H2 | JEUAWMJVEYFVNJ-UHFFFAOYSA-N | Nc1ccc2c3c(cccc13)CC2 |
590 | 62,935 | C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl.Cl | InChI=1S/C19H22ClN5O.ClH/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25;/h1-3,5-7,9,15H,4,8,10-14H2;1H | OHHDIOKRWWOXMT-UHFFFAOYSA-N | O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12 |
590 | 62,978 | COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC.CS(=O)(=O)O | InChI=1S/C23H25N5O5.CH4O3S/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;1-5(2,3)4/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);1H3,(H,2,3,4) | VJECBOKJABCYMF-UHFFFAOYSA-N | COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC |
590 | 63,204 | C1=CC=C(C=C1)C2=NC(=O)NC3=C2C=C(C=C3)Cl | InChI=1S/C14H9ClN2O/c15-10-6-7-12-11(8-10)13(17-14(18)16-12)9-4-2-1-3-5-9/h1-8H,(H,16,17,18) | DBKIXSRJBMRMMF-UHFFFAOYSA-N | O=c1nc(-c2ccccc2)c2cc(Cl)ccc2[nH]1 |
590 | 63,430 | C1=CC=C(C=C1)C2=NC(=O)NC3=CC=CC=C32 | InChI=1S/C14H10N2O/c17-14-15-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10/h1-9H,(H,15,16,17) | FHUBTSLLILWICW-UHFFFAOYSA-N | O=c1nc(-c2ccccc2)c2ccccc2[nH]1 |
590 | 64,798 | C1=CC=C(C=C1)C(CC(=O)O)C2=CC=CC=C2 | InChI=1S/C15H14O2/c16-15(17)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,16,17) | BZQGAPWJKAYCHR-UHFFFAOYSA-N | O=C(O)CC(c1ccccc1)c1ccccc1 |
590 | 64,961 | C1=CC=C2C(=C1)C3=C(N2)C=NC=C3 | InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H | AIFRHYZBTHREPW-UHFFFAOYSA-N | c1ccc2c(c1)[nH]c1cnccc12 |
590 | 65,335 | C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl.Cl | InChI=1S/C14H14ClNS.ClH/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14;/h1-4,6,8H,5,7,9-10H2;1H | MTKNGOHFNXIVOS-UHFFFAOYSA-N | Clc1ccccc1CN1CCc2sccc2C1 |
590 | 65,752 | C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4 | InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2 | ACVGWSKVRYFWRP-UHFFFAOYSA-N | O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12 |
590 | 65,981 | CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O | InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 | FAEKWTJYAYMJKF-QHCPKHFHSA-N | CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O |
590 | 66,722 | C1=CC=C2C=C(C(=CC2=C1)C(=O)NCCO)O | InChI=1S/C13H13NO3/c15-6-5-14-13(17)11-7-9-3-1-2-4-10(9)8-12(11)16/h1-4,7-8,15-16H,5-6H2,(H,14,17) | VYHNSPUVKZPCDZ-UHFFFAOYSA-N | O=C(NCCO)c1cc2ccccc2cc1O |
590 | 66,799 | CC1=CC(=C(C=C1N)N)CC2=C(C=C(C(=C2)C)N)N | InChI=1S/C15H20N4/c1-8-3-10(14(18)6-12(8)16)5-11-4-9(2)13(17)7-15(11)19/h3-4,6-7H,5,16-19H2,1-2H3 | HGVQBXSOAUVVNX-UHFFFAOYSA-N | Cc1cc(Cc2cc(C)c(N)cc2N)c(N)cc1N |
590 | 68,094 | CC1=C2C(=C3C=CC(=O)C=C3N2)C=CN1 | InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3 | LBBJNGFCXDOYMQ-UHFFFAOYSA-N | Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12 |
590 | 68,230 | CC1(C=CC2=C(O1)C3=CC=CC=C3NC2=O)C | InChI=1S/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16) | PXNMNABLQWUMCX-UHFFFAOYSA-N | CC1(C)C=Cc2c(c3ccccc3[nH]c2=O)O1 |
590 | 68,540 | C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N.O.O.Cl | InChI=1S/C6H8ClN7O.ClH.2H2O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;;;/h(H4,8,9,13)(H4,10,11,14,15);1H;2*1H2 | LTKVFMLMEYCWMK-UHFFFAOYSA-N | NC(N)=NC(=O)c1nc(Cl)c(N)nc1N |
590 | 68,546 | COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC.Cl | InChI=1S/C19H21N5O4.ClH/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22);1H | WFXFYZULCQKPIP-UHFFFAOYSA-N | COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC |
590 | 68,551 | CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42.Cl | InChI=1S/C18H20N2.ClH/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19;/h2-9,18H,10-13H2,1H3;1H | YNPFMWCWRVTGKJ-UHFFFAOYSA-N | CN1CCN2c3ccccc3Cc3ccccc3C2C1 |
590 | 71,166 | CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC4=C(C=C(N=C4C=C3)C)N)N | InChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28) | HOUSDILKOJMENG-UHFFFAOYSA-N | Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1 |
590 | 71,412 | CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O.Cl | InChI=1S/C19H24N2O3.ClH/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24;/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24);1H | WQVZLXWQESQGIF-UHFFFAOYSA-N | CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1 |
590 | 72,276 | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O | InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 | PFTAWBLQPZVEMU-UKRRQHHQSA-N | Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 |
590 | 72,440 | CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@H](CCC(=O)O)C(=O)O | InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m1/s1 | FBOZXECLQNJBKD-CYBMUJFWSA-N | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 |
590 | 72,624 | CC(=O)N[C@@H]1CCC2=CC(=C(C(=C2C3=C1[C@@H]4[C@H]3C=C(C4=O)OC)OC)OC)OC | InChI=1S/C22H25NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8-9,12-13,18H,6-7H2,1-5H3,(H,23,24)/t12-,13+,18-/m0/s1 | VKPVZFOUXUQJMW-JCGVRSQUSA-N | COC1=C[C@H]2C3=C([C@H]2C1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c13 |
590 | 72,894 | C1=CC=C(C(=C1)N)S(=O)(=O)N | InChI=1S/C6H8N2O2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) | YAZSBRQTAHVVGE-UHFFFAOYSA-N | Nc1ccccc1S(N)(=O)=O |
590 | 73,314 | CC(C)CN(C)C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N | InChI=1S/C11H18ClN7O/c1-5(2)4-19(3)9-7(12)16-6(8(13)17-9)10(20)18-11(14)15/h5H,4H2,1-3H3,(H2,13,17)(H4,14,15,18,20) | RVIUMPLAOXSSGN-UHFFFAOYSA-N | CC(C)CN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl |
590 | 73,397 | CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC | InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/t17-/m0/s1 | KGPAYJZAMGEDIQ-KRWDZBQOSA-N | COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1OC |
590 | 73,453 | CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O | InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1 | UJYGDMFEEDNVBF-OGGGUQDZSA-N | CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 |
590 | 74,592 | CCN1C2=CC=CC3=C2C(=CC=C3)C1=O | InChI=1S/C13H11NO/c1-2-14-11-8-4-6-9-5-3-7-10(12(9)11)13(14)15/h3-8H,2H2,1H3 | BYZKRKXJSNSHEE-UHFFFAOYSA-N | CCN1C(=O)c2cccc3cccc1c23 |
590 | 77,553 | CC(=O)C1=CC2=CC=CC=C2OC1=O | InChI=1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3 | CSPIFKKOBWYOEX-UHFFFAOYSA-N | CC(=O)c1cc2ccccc2oc1=O |
590 | 78,735 | COC1=C(C(=C(C(=C1)C(=O)OC)N)OC)OC | InChI=1S/C11H15NO5/c1-14-7-5-6(11(13)17-4)8(12)10(16-3)9(7)15-2/h5H,12H2,1-4H3 | UPVUQELOASQBMY-UHFFFAOYSA-N | COC(=O)c1cc(OC)c(OC)c(OC)c1N |
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