inchi stringlengths 12 2.63k | inchi_key stringlengths 27 27 | isometric_smiles stringlengths 2 3.5k ⌀ | mol_formula stringlengths 1 26 | canonical_smiles stringlengths 1 1.1k ⌀ | iupac_name stringlengths 5 1.3k ⌀ | jchem_name stringlengths 5 2.25k ⌀ | classyfire_classification stringlengths 185 2.81k ⌀ | patent_count stringlengths 8 804 ⌀ | compound_name stringclasses 485
values |
|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C18H21N7O3/c1-11(2)27-18(26)15-14(25(23-20-15)17-16(19)21-28-22-17)10-24-8-7-12-5-3-4-6-13(12)9-24/h3-6,11H,7-10H2,1-2H3,(H2,19,21) | AXTPHIGRLIBRCH-UHFFFAOYSA-N | CC(C)OC(=O)C1=C(N(N=N1)C2=NON=C2N)CN3CCC4=CC=CC=C4C3 | C18H21N7O3 | CC(C)OC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc2C1 | propan-2-yl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)triazole-4-carboxylate | propan-2-yl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxylate | {"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0002448","CHEMONTID:0003886","CHEMONTID:0003890","CHEMONTID:0000099","CHEMONTID:0002056","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0002239","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0001137","CHEMONTID:0000323","CHEMONTID:0004557","CHEMONTID:000245... | null | null |
InChI=1S/C19H15Cl2F3N4O2S/c1-11(30)28(10-29)27(2)16-5-12(3-4-25-16)17-26-9-18(31-17,19(22,23)24)13-6-14(20)8-15(21)7-13/h3-8,10H,9H2,1-2H3 | AXTVLTUNQFLEHW-UHFFFAOYSA-N | CN(N(C=O)C(C)=O)C1=CC(=CC=N1)C1=NCC(S1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F | C19H15Cl2F3N4O2S | CN(N(C=O)C(C)=O)C1=CC(=CC=N1)C1=NCC(S1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F | null | N'-{4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-2-yl]pyridin-2-yl}-N-formyl-N'-methylacetohydrazide | null | null | null |
InChI=1S/C18H17Cl2F3N4O4/c1-9(16(29)31-25(2)3)30-13-7-12(11(21)6-10(13)19)27-15(28)8-14(18(20,22)23)26-5-4-24-17(26)27/h6-9H,4-5H2,1-3H3 | AXTYPEZQKGLZMH-UHFFFAOYSA-N | CC(OC1=C(Cl)C=C(F)C(=C1)N1C2=NCCN2C(=CC1=O)C(F)(F)Cl)C(=O)ON(C)C | C18H17Cl2F3N4O4 | null | null | dimethylamino 2-{2-chloro-5-[5-(chlorodifluoromethyl)-7-oxo-2H,3H,7H,8H-imidazo[1,2-a]pyrimidin-8-yl]-4-fluorophenoxy}propanoate | null | null | null |
InChI=1S/C16H8F6N2O4/c17-8-2-1-3-9(18)12(8)13(25)24-14(26)23-7-4-5-10-11(6-7)28-16(21,22)15(19,20)27-10/h1-6H,(H2,23,24,25,26) | AXTYRZGOLNFOOR-UHFFFAOYSA-N | FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C2OC(F)(F)C(F)(F)OC2=C1 | C16H8F6N2O4 | C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC3=C(C=C2)OC(C(O3)(F)F)(F)F)F | 2,6-difluoro-N-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]benzamide | 3-(2,6-difluorobenzoyl)-1-(2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxin-6-yl)urea | null | {"us":2} | null |
InChI=1S/C22H8BF10.2Cl.Zr/c24-13-11(14(25)18(29)21(32)17(13)28)23(9-5-1-2-6-9,10-7-3-4-8-10)12-15(26)19(30)22(33)20(31)16(12)27;;;/h1-8H;;;/q-3;2*-1;+4 | AXTYZIYFVPUBHT-UHFFFAOYSA-N | [Zr+4]123456789([Cl-])([Cl-])[C--]%10([B+3]([C--]11[CH]2=[CH]3[CH]4=[CH]51)([C-]1=C(C(=C(C(=C1F)F)F)F)F)[C-]1=C(C(=C(C(=C1F)F)F)F)F)[CH]6=[CH]7[CH]8=[CH]9%10 |c:8,12,18,20,30,32,41,45,t:16,28,(10.99,15.86,;13.45,14.44,;13.45,17.27,;7.43,21.25,;5.31,15.76,;7.24,10.46,;9.55,11.81,;12.25,11.81,;14.56,10.46,;10.9,8.34,;3.9... | C22H8BCl2F10Zr | [Zr+4]123456789([Cl-])([Cl-])[C--]%10([B+3]([C--]11[CH]2=[CH]3[CH]4=[CH]51)([C-]1=C(C(=C(C(=C1F)F)F)F)F)[C-]1=C(C(=C(C(=C1F)F)F)F)F)[CH]6=[CH]7[CH]8=[CH]9%10 | null | null | null | null | null |
InChI=1S/C41H56N4O5S/c1-5-7-9-11-13-15-19-31-22-25-38(50-26-18-14-12-10-8-6-2)39(27-31)51(48,49)45-35-21-17-16-20-33(35)40-42-29-36(44-40)34-28-32(23-24-37(34)46)43-41(47)30(3)4/h16-17,20-25,27-30,45-46H,5-15,18-19,26H2,1-4H3,(H,42,44)(H,43,47) | AXTZVEPCESSFNU-UHFFFAOYSA-N | CCCCCCCCOC1=C(C=C(CCCCCCCC)C=C1)[S](=O)(=O)NC1=C(C=CC=C1)C1=NC=C(N1)C1=CC(NC(=O)C(C)C)=CC=C1O | C41H56N4O5S | null | null | N-[4-hydroxy-3-(2-{2-[5-octyl-2-(octyloxy)benzenesulfonamido]phenyl}-1H-imidazol-5-yl)phenyl]-2-methylpropanamide | null | null | null |
InChI=1S/C49H86N14O11/c1-7-28(5)39(62-43(68)34(15-10-12-22-51)58-42(67)33(14-9-11-21-50)57-41(66)32(52)25-30-17-19-31(64)20-18-30)46(71)59-35(16-13-23-56-49(54)55)44(69)63-40(29(6)8-2)47(72)60-36(26-38(53)65)45(70)61-37(48(73)74)24-27(3)4/h17-20,27-29,32-37,39-40,64H,7-16,21-26,50-52H2,1-6H3,(H2,53,65)(H,57,66)(H,58,67... | AXUAIOXKUUONEM-FCVRBATRSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(O)=O | C49H86N14O11 | null | null | (2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]hexanamido]hexanamido]-3-methylpentanamido]-5-carbamimidamidopentanamido]-3-methylpentanamido]-3-carbamoylpropanamido]-4-methylpentanoic acid | null | null | null |
InChI=1S/C40H66N12O15S2/c1-17(2)8-23(34(60)45-22(6-7-29(42)55)33(59)49-26(40(66)67)11-30(56)57)46-35(61)24(9-18(3)4)47-36(62)25(10-20-12-43-16-44-20)48-38(64)28(15-69)51-39(65)31(19(5)54)52-37(63)27(13-53)50-32(58)21(41)14-68/h12,16-19,21-28,31,53-54,68-69H,6-11,13-15,41H2,1-5H3,(H2,42,55)(H,43,44)(H,45,60)(H,46,61)(H,... | AXUHJYKFMZXLFI-ZZUNFPESSA-N | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O | C40H66N12O15S2 | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S,3R)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-sulfanylpropanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]-4-methylpentanamido]-4-carbamoylbutanamido]butanedioic acid | null | null | null |
InChI=1S/C27H37N3O3/c1-20(31)23-11-7-12-24(19-23)29-26(32)28-14-8-15-30-16-13-22(18-25(30)27(2,3)33)17-21-9-5-4-6-10-21/h4-7,9-12,19,22,25,33H,8,13-18H2,1-3H3,(H2,28,29,32)/t22-,25-/m1/s1 | AXUHRCROLFVLAP-PRRFRYGXSA-N | CC(=O)C1=CC=CC(NC(=O)NCCCN2CC[C@H](CC3=CC=CC=C3)C[C@@H]2C(C)(C)O)=C1 | C27H37N3O3 | CC(=O)C1=CC=CC(NC(=O)NCCCN2CCC(CC3=CC=CC=C3)CC2C(C)(C)O)=C1 | 1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-2-(2-hydroxypropan-2-yl)piperidin-1-yl]propyl]urea | 3-(3-acetylphenyl)-1-{3-[(2R,4S)-4-benzyl-2-(2-hydroxypropan-2-yl)piperidin-1-yl]propyl}urea | {"alternativeParents":["CHEMONTID:0004298","CHEMONTID:0001935","CHEMONTID:0000119","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0003899","CHEMONTID:0001670","CHEMONTID:0000517","CHEMONTID:0002239","CHEMONTID:0001897","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003090","... | null | null |
InChI=1S/C20H15ClF3N5O2S/c1-3-32-18-16(13-10-26-19(21)28(2)17(13)30)27-14-8-12(6-7-29(14)18)31-15-5-4-11(9-25-15)20(22,23)24/h4-10H,3H2,1-2H3 | AXULFTDSCLMBPX-UHFFFAOYSA-N | CCSC1=C(N=C2C=C(OC3=CC=C(C=N3)C(F)(F)F)C=CN12)C1=CN=C(Cl)N(C)C1=O | C20H15ClF3N5O2S | null | null | 2-chloro-5-[3-(ethylsulfanyl)-7-{[5-(trifluoromethyl)pyridin-2-yl]oxy}imidazo[1,2-a]pyridin-2-yl]-3-methyl-3,4-dihydropyrimidin-4-one | null | null | null |
InChI=1S/C28H37ClFN3O3.C4H4O4/c1-35-26-11-10-24(20-25(26)29)31-27(34)21-33-17-15-32(16-18-33)14-5-19-36-28(12-3-2-4-13-28)22-6-8-23(30)9-7-22;5-3(6)1-2-4(7)8/h6-11,20H,2-5,12-19,21H2,1H3,(H,31,34);1-2H,(H,5,6)(H,7,8)/b;2-1- | AXUMCRCEJLSOBT-BTJKTKAUSA-N | OC(=O)\C=C/C(O)=O.COC1=C(Cl)C=C(NC(=O)CN2CCN(CCCOC3(CCCCC3)C3=CC=C(F)C=C3)CC2)C=C1 | C32H41ClFN3O7 | null | null | (2Z)-but-2-enedioic acid; N-(3-chloro-4-methoxyphenyl)-2-[4-(3-{[1-(4-fluorophenyl)cyclohexyl]oxy}propyl)piperazin-1-yl]acetamide | null | null | null |
InChI=1S/C42H26O/c1-2-15-28-27(13-1)14-11-23-31(28)40-33-19-5-7-21-35(33)41(36-22-8-6-20-34(36)40)32-18-4-3-16-29(32)37-24-12-25-38-30-17-9-10-26-39(30)43-42(37)38/h1-26H/i1D,2D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,17D,19D,20D,21D,22D,23D,24D,25D,26D | AXUMLVHTICCIMO-PKWMIOIDSA-N | [2H]C1=C([2H])C([2H])=C2C(OC3=C(C([2H])=C([2H])C([2H])=C23)C2=C(C=CC=C2)C2=C3C([2H])=C([2H])C([2H])=C([2H])C3=C(C3=C([2H])C([2H])=C([2H])C4=C3C([2H])=C([2H])C([2H])=C4[2H])C3=C2C([2H])=C([2H])C([2H])=C3[2H])=C1[2H] | C42H26O | null | null | 6-(2-{10-[(2,3,4,5,6,7,8-²H₇)naphthalen-1-yl](1,2,3,4,5,6,7,8-²H₈)anthracen-9-yl}phenyl)(²H₇)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene | null | null | null |
InChI=1S/C24H31N3O4S/c1-23(2,3)19(26-22(32)31-16-11-13-9-7-8-10-15(13)25-16)20(28)27-12-14-17(24(14,4)5)18(27)21(29)30-6/h7-11,14,17-19,25H,12H2,1-6H3,(H,26,32)/t14-,17-,18-,19+/m0/s1 | AXUPNUZPZWITTK-UDTPNQRGSA-N | [H][C@]12CN([C@H](C(=O)OC)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=S)OC1=CC2=CC=CC=C2N1)C(C)(C)C | C24H31N3O4S | null | null | methyl (1R,2S,5S)-3-[(2S)-2-{[(1H-indol-2-yloxy)methanethioyl]amino}-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate | null | null | null |
InChI=1S/C16H18ClFN4O2/c1-2-24-16(23)10-20-13-8-14(12(18)7-11(13)17)21-15(9-19)22-5-3-4-6-22/h7-8,20H,2-6,10H2,1H3 | AXUPVKUFCNXCOJ-UHFFFAOYSA-N | CCOC(=O)CNC1=C(Cl)C=C(F)C(=C1)N=C(C#N)N1CCCC1 | C16H18ClFN4O2 | null | null | ethyl 2-[(2-chloro-5-{[cyano(pyrrolidin-1-yl)methylidene]amino}-4-fluorophenyl)amino]acetate | null | null | null |
InChI=1S/C24H22N4O2S/c1-5-17-7-6-8-22(28-24(29)27(4)25-26-28)21(17)15-30-19-11-9-18(10-12-19)20-13-14-31-23(20)16(2)3/h1,6-14,16H,15H2,2-4H3 | AXURNCYLIOYOOS-UHFFFAOYSA-N | CC(C)C1=C(C=CS1)C1=CC=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C=C1 | C24H22N4O2S | null | null | 1-[3-ethynyl-2-({4-[2-(propan-2-yl)thiophen-3-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C39H24N4O3.Pt/c1-41-19-20-42(25-41)33-22-27(21-31-29-13-5-7-15-35(29)45-38(31)33)43(26-11-3-2-4-12-26)34-24-28(44-37-17-9-10-18-40-37)23-32-30-14-6-8-16-36(30)46-39(32)34;/h2-21,23H,1H3;/q-4;+4 | AXUUSAMFZQEIFD-UHFFFAOYSA-N | CN1C=CN2C3=C4OC5=CC=CC=C5C4=CC4=[C-]3[Pt+4]3([C-]5=C(OC6=CC=CC=[N]36)C=C3C(OC6=CC=CC=C36)=C5N4C3=CC=CC=C3)=[C--]12 |c:2,5,10,12,16,18,22,27,33,39,44,51,53,t:8,25,29,37,41,49,(8.71,13.36,;7.4,12.54,;5.97,13.11,;4.99,11.92,;6.04,10.68,;6.01,9.49,;4.81,9.14,;3.42,9.81,;2.35,8.71,;.82,8.76,;,7.45,;.72,6.09,;2.26,6.04,;3.08... | C39H24N4O3Pt | null | null | 3-methyl-19-phenyl-9,22,32-trioxa-3,6,19,38λ⁵-tetraaza-1-platinaundecacyclo[18.18.1.1¹,⁷.0²,⁶.0⁸,¹⁶.0¹⁰,¹⁵.0²¹,²⁹.0²³,²⁸.0³¹,³⁹.0³³,³⁸.0¹⁸,⁴⁰]tetraconta-1,4,7,10,12,14,16,18(40),20,23,25,27,29,31(39),33,35,37-heptadecaene-1,1,1,1-tetrakis(ylium)-2,2,39,40-tetrauid-38-yl | null | null | null |
InChI=1S/C15H11ClF6N2O2S/c16-10-7-24-11(9-4-2-1-3-8(9)10)14(19,12(23)25)27(26)6-5-13(17,18)15(20,21)22/h1-4,7H,5-6H2,(H2,23,25) | AXUWDFQWUWINAD-UHFFFAOYSA-N | NC(=O)C(F)(C1=NC=C(Cl)C2=C1C=CC=C2)[S](=O)CCC(F)(F)C(F)(F)F | C15H11ClF6N2O2S | null | null | 2-(4-chloroisoquinolin-1-yl)-2-fluoro-2-(3,3,4,4,4-pentafluorobutanesulfinyl)acetamide | null | null | null |
InChI=1S/C10H6F3N5OS/c1-18(8(19)6-2-3-15-16-6)9-5(4-14)7(17-20-9)10(11,12)13/h2-3H,1H3,(H,15,16) | AXVAHCLVQJLDSK-UHFFFAOYSA-N | CN(C(=O)C1=NNC=C1)C1=C(C#N)C(=NS1)C(F)(F)F | C10H6F3N5OS | null | null | N-[4-cyano-3-(trifluoromethyl)-1,2-thiazol-5-yl]-N-methyl-1H-pyrazole-3-carboxamide | null | null | null |
InChI=1S/C14H16O3/c15-12-8-14(10-4-3-7-16-9-10)17-13-6-2-1-5-11(12)13/h1-2,5-6,10,14H,3-4,7-9H2/t10-,14-/m0/s1 | AXVAIFZEGYKQME-JEVNKCSWSA-N | [H][C@@]1(CCCOC1)[C@]1([H])CC(=O)C2=CC=CC=C2O1 | C14H16O3 | null | null | (2S)-2-[(3S)-oxan-3-yl]-3,4-dihydro-2H-1-benzopyran-4-one | null | null | null |
InChI=1S/C41H46Cl2N2Si/c1-40(2,3)29-23-24-37(35(25-29)41(4,5)6)45(38-28-34(46(7,8)9)27-36(42)39(38)43)33-22-16-21-32(26-33)44(30-17-12-10-13-18-30)31-19-14-11-15-20-31/h10-28H,1-9H3 | AXVBIISPUMVKIT-UHFFFAOYSA-N | CC(C)(C)C1=CC(=C(C=C1)N(C1=CC(=CC=C1)N(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC(=CC(Cl)=C1Cl)[Si](C)(C)C)C(C)(C)C | C41H46Cl2N2Si | CC(C)(C)C1=CC(=C(C=C1)N(C1=CC(=CC=C1)N(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC(=CC(Cl)=C1Cl)[Si](C)(C)C)C(C)(C)C | null | N1-(2,4-di-tert-butylphenyl)-N1-[2,3-dichloro-5-(trimethylsilyl)phenyl]-N3,N3-diphenylbenzene-1,3-diamine | null | null | null |
InChI=1S/C32H32N4O4/c1-22-20-23(2)35-31(34-22)40-29(30(38)39)32(25-15-7-4-8-16-25)26-17-9-10-18-27(26)36(28(37)21-33-32)19-11-14-24-12-5-3-6-13-24/h3-10,12-13,15-18,20,29,33H,11,14,19,21H2,1-2H3,(H,38,39)/t29-,32+/m1/s1 | AXVBSGVXXMZTEC-CWZWAYQXSA-N | CC1=CC(C)=NC(O[C@H](C(O)=O)[C@]2(NCC(=O)N(CCCC3=CC=CC=C3)C3=CC=CC=C23)C2=CC=CC=C2)=N1 | C32H32N4O4 | null | null | (2S)-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-2-[(5S)-2-oxo-5-phenyl-1-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-yl]acetic acid | null | null | null |
InChI=1S/C22H27N3O5S/c1-13-18(23-14(2)31-13)11-30-16-6-4-15(5-7-16)22(3)8-9-25(21(22)27)19-12-29-10-17(19)20(26)24-28/h4-7,17,19,28H,8-12H2,1-3H3,(H,24,26) | AXVBUCVYZLNPLJ-UHFFFAOYSA-N | CC1=NC(COC2=CC=C(C=C2)C2(C)CCN(C3COCC3C(=O)NO)C2=O)=C(C)S1 | C22H27N3O5S | null | null | 4-(3-{4-[(2,5-dimethyl-1,3-thiazol-4-yl)methoxy]phenyl}-3-methyl-2-oxopyrrolidin-1-yl)-N-hydroxyoxolane-3-carboxamide | null | null | null |
InChI=1S/C36H54N10O10/c1-10-19(6)29(43-34(55)27(17(2)3)41-26(50)15-37-21(8)48)35-45-46-36(56-35)44-31(52)23-12-11-13-24(14-23)40-30(51)20(7)38-33(54)28(18(4)5)42-32(53)25(16-47)39-22(9)49/h11-14,17-20,25,27-29,47H,10,15-16H2,1-9H3,(H,37,48)(H,38,54)(H,39,49)(H,40,51)(H,41,50)(H,42,53)(H,43,55)(H,44,46,52)/t19-,20-,25-,... | AXVCEWUXNMJEEP-HNOASDITSA-N | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CNC(C)=O)C(C)C)C1=NN=C(NC(=O)C2=CC(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(C)=O)C(C)C)=CC=C2)O1 | C36H54N10O10 | null | null | 3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-hydroxypropanamido]-3-methylbutanamido]propanamido]-N-{5-[(1S,2S)-1-[(2S)-2-(2-acetamidoacetamido)-3-methylbutanamido]-2-methylbutyl]-1,3,4-oxadiazol-2-yl}benzamide | null | null | null |
InChI=1S/C22H24N6O3S2/c1-4-14(2)12-24-19-9-8-16-17(25-19)11-15(21(29)26-16)18-13-32-22(27-18)28(3)33(30,31)20-7-5-6-10-23-20/h5-11,13-14H,4,12H2,1-3H3,(H,24,25)(H,26,29) | AXVFZEMTCYHKRX-UHFFFAOYSA-N | CCC(C)CNC1=CC=C2NC(=O)C(=CC2=N1)C1=CSC(=N1)N(C)[S](=O)(=O)C1=CC=CC=N1 | C22H24N6O3S2 | null | null | N-methyl-N-(4-{6-[(2-methylbutyl)amino]-2-oxo-1,2-dihydro-1,5-naphthyridin-3-yl}-1,3-thiazol-2-yl)pyridine-2-sulfonamide | null | null | null |
InChI=1S/C24H37BrO3/c1-22(27)8-9-24(13-28-3)14(11-22)4-5-15-18(24)6-7-23(2)20(15)16-10-17(16)21(23)19(26)12-25/h14-18,20-21,27H,4-13H2,1-3H3/t14-,15-,16?,17?,18+,20-,21?,22-,23+,24-/m1/s1 | AXVGTZDEIJIEOW-PJGACRRASA-N | C[C@]1(CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C5CC5C4C(=O)CBr)C)COC)O | C24H37BrO3 | CC1(CCC2(C(C1)CCC3C2CCC4(C3C5CC5C4C(=O)CBr)C)COC)O | 2-bromo-1-[(1R,2S,7S,10S,11R,14R,16R)-14-hydroxy-11-(methoxymethyl)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone | 2-bromo-1-[(1R,2S,7S,10S,11R,14R,16R)-14-hydroxy-11-(methoxymethyl)-7,14-dimethylpentacyclo[8.8.0.0²,⁷.0³,⁵.0¹¹,¹⁶]octadecan-6-yl]ethan-1-one | null | null | null |
InChI=1S/C16H10Br2N2O/c17-10-3-1-9(2-4-10)15-8-13(16(19)21)12-7-11(18)5-6-14(12)20-15/h1-8H,(H2,19,21) | AXVJVCREJAFBKL-UHFFFAOYSA-N | C1=CC(=CC=C1C2=NC3=C(C=C(C=C3)Br)C(=C2)C(=O)N)Br | C16H10Br2N2O | C1=CC(=CC=C1C2=NC3=C(C=C(C=C3)Br)C(=C2)C(=O)N)Br | 6-bromo-2-(4-bromophenyl)quinoline-4-carboxamide | 6-bromo-2-(4-bromophenyl)quinoline-4-carboxamide | {"alternativeParents":["CHEMONTID:0002553","CHEMONTID:0002317","CHEMONTID:0004403","CHEMONTID:0001322","CHEMONTID:0001098","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0001662","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"... | null | null |
InChI=1S/C20H35P2.CO.2Cl.Ir/c1-15(2)21(16(3)4)13-19-10-9-11-20(12-19)14-22(17(5)6)18(7)8;1-2;;;/h9-11,15-18H,13-14H2,1-8H3;;;;/q-1;;2*-1;+3 | AXVLGWWKDQHQFG-UHFFFAOYSA-N | CC(C)[P]1(CC2=CC=CC3=[C-]2[Ir+3]1([Cl-])([Cl-])(C#[O])[P](C3)(C(C)C)C(C)C)C(C)C |c:7,9,t:5,(6.03,12.71,;5.01,13.3,;5.01,14.47,;4,12.71,;1.33,12.71,;1.33,11.16,;,10.38,;,8.83,;1.33,8.05,;2.67,8.83,;2.67,10.38,;4,11.16,;8.47,13.74,;7.96,12.6,;6.35,11.16,;7.52,11.16,;5.33,10.38,;5.33,8.83,;4.26,1.18,;5.27,1.76,;4.26,,;4.6... | C21H35Cl2IrOP2 | null | null | null | null | null | null |
InChI=1S/C17H11F2N5O2/c1-3-10-4-5-20-12(13-16(25-2)22-7-6-21-13)14(10)26-17-23-8-11(9-24-17)15(18)19/h1,4-9,15H,2H3 | AXVNHBMUOHYHHV-UHFFFAOYSA-N | COC1=NC=CN=C1C1=C(OC2=NC=C(C=N2)C(F)F)C(=CC=N1)C#C | C17H11F2N5O2 | null | null | 2-(3-{[5-(difluoromethyl)pyrimidin-2-yl]oxy}-4-ethynylpyridin-2-yl)-3-methoxypyrazine | null | null | null |
InChI=1S/C32H31F2N3O4/c1-37(18-20-12-15-35-16-13-20)19-24-26(21-6-4-3-5-7-21)32(23-10-8-22(9-11-23)29(33)34)31(39,28(24)38)27-25(40-2)14-17-36-30(27)41-32/h3-17,24,26,28-29,38-39H,18-19H2,1-2H3/t24-,26-,28-,31+,32+/m1/s1 | AXVRXIWAHKUNGG-DGHKXPIJSA-N | COC1=C2C(O[C@]3([C@@H]([C@@H](CN(C)CC4=CC=NC=C4)[C@@H](O)[C@@]23O)C2=CC=CC=C2)C2=CC=C(C=C2)C(F)F)=NC=C1 | C32H31F2N3O4 | COC1=C2C(OC3(C(C(CN(C)CC4=CC=NC=C4)C(O)C23O)C2=CC=CC=C2)C2=CC=C(C=C2)C(F)F)=NC=C1 | null | (2S,3R,4S,5S,6R)-6-[4-(difluoromethyl)phenyl]-12-methoxy-4-({methyl[(pyridin-4-yl)methyl]amino}methyl)-5-phenyl-7-oxa-9-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol | null | null | null |
InChI=1S/C4H6F2/c1-3(5)4(2)6/h4H,1H2,2H3 | AXVVWOPLKNHSQW-UHFFFAOYSA-N | CC(F)C(F)=C | C4H6F2 | CC(C(=C)F)F | 2,3-difluorobut-1-ene | 2,3-difluorobut-1-ene | {"alternativeparents":["CHEMONTID:0003906","CHEMONTID:0001517","CHEMONTID:0004522","CHEMONTID:0004150","CHEMONTID:0001027"],"class":"CHEMONTID:0002868","directparent":"CHEMONTID:0002861","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0002861... | {"ca":18,"cn":16,"ep":36,"in":10,"jp":20,"us":36,"wo":23} | null |
InChI=1S/C23H18F6N6O4S/c1-12-6-4-7-15(35-21(36)34(2)32-33-35)14(12)11-38-20(39-23(27,28)29)31-30-19(22(24,25)26)18-10-13-16(37-3)8-5-9-17(13)40-18/h4-10H,11H2,1-3H3 | AXVXVWROBIOXIZ-UHFFFAOYSA-N | COC1=C2C=C(SC2=CC=C1)C(=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)OC(F)(F)F)C(F)(F)F | C23H18F6N6O4S | null | null | 1-methyl-4-{3-methyl-2-[({2-[2,2,2-trifluoro-1-(4-methoxy-1-benzothiophen-2-yl)ethylidene]hydrazin-1-ylidene}(trifluoromethoxy)methoxy)methyl]phenyl}-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C22H19ClF7N3O3S2/c1-3-8-33-12-14(15(34)10-18(33)37-22(29,30)20(24,25)21(26,27)28)19-16(38(35,36)4-2)5-6-17(31-19)32-9-7-13(23)11-32/h5-7,9-12H,3-4,8H2,1-2H3 | AXWBEMUBXIJCFE-UHFFFAOYSA-N | CCCN1C=C(C(=O)C=C1SC(F)(F)C(F)(F)C(F)(F)F)C1=C(C=CC(=N1)N1C=CC(Cl)=C1)[S](=O)(=O)CC | C22H19ClF7N3O3S2 | null | null | 6-(3-chloro-1H-pyrrol-1-yl)-3-(ethanesulfonyl)-6'-[(1,1,2,2,3,3,3-heptafluoropropyl)sulfanyl]-1'-propyl-1',4'-dihydro-[2,3'-bipyridin]-4'-one | null | null | null |
InChI=1S/C47H29NS/c1-2-15-32(16-3-1)48-42-24-12-9-21-37(42)45-46(48)36-20-8-10-22-39(36)47(45)40-23-11-13-25-43(40)49-44-27-26-31(29-41(44)47)38-28-30-14-4-5-17-33(30)34-18-6-7-19-35(34)38/h1-29H | AXWBKEISFJGYOK-UHFFFAOYSA-N | S1C2=CC=CC=C2C2(C3=CC=CC=C3C3=C2C2=CC=CC=C2N3C2=CC=CC=C2)C2=CC(=CC=C12)C1=C2C=CC=CC2=C2C=CC=CC2=C1 | C47H29NS | null | null | 2'-(phenanthren-9-yl)-5-phenyl-5H-spiro[indeno[1,2-b]indole-10,9'-thioxanthene] | null | null | null |
InChI=1S/C11H15FO3/c1-2-8-15-10(14)11(12)7-5-3-4-6-9(11)13/h2H,1,3-8H2 | AXWBPVOSNBTNKD-UHFFFAOYSA-N | FC1(CCCCCC1=O)C(=O)OCC=C | C11H15FO3 | C=CCOC(=O)C1(CCCCCC1=O)F | prop-2-enyl 1-fluoro-2-oxocycloheptane-1-carboxylate | prop-2-en-1-yl 1-fluoro-2-oxocycloheptane-1-carboxylate | null | null | null |
InChI=1S/C29H34N4O5/c1-19-17-20(23-5-2-3-6-25(23)31-19)18-38-22-10-8-21(9-11-22)29(36)13-16-33(28(29)35)26-7-4-14-30-15-12-24(26)27(34)32-37/h2-3,5-6,8-11,17,24,26,30,36-37H,4,7,12-16,18H2,1H3,(H,32,34) | AXWIIJULJPUKDQ-UHFFFAOYSA-N | CC1=NC2=C(C=CC=C2)C(COC2=CC=C(C=C2)C2(O)CCN(C3CCCNCCC3C(=O)NO)C2=O)=C1 | C29H34N4O5 | null | null | N-hydroxy-5-(3-hydroxy-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl)azocane-4-carboxamide | null | null | null |
InChI=1S/C19H20N4O5S/c1-12(2)14-8-22-23(11-14)18-16(27-13(3)24)6-5-7-17(18)28-19-20-9-15(10-21-19)29(4,25)26/h5-12H,1-4H3 | AXWKLTHYYGBTFM-UHFFFAOYSA-N | CC(C)C1=CN(N=C1)C1=C(OC2=NC=C(C=N2)[S](C)(=O)=O)C=CC=C1OC(C)=O | C19H20N4O5S | null | null | 3-[(5-methanesulfonylpyrimidin-2-yl)oxy]-2-[4-(propan-2-yl)-1H-pyrazol-1-yl]phenyl acetate | null | null | null |
InChI=1S/C21H24ClN3O4/c1-21(2,3)29-20(27)24-15-7-8-18-16(12-15)17(9-10-28-18)25-19(26)23-14-6-4-5-13(22)11-14/h4-8,11-12,17H,9-10H2,1-3H3,(H,24,27)(H2,23,25,26) | AXWMJNDDYKMEPN-UHFFFAOYSA-N | CC(C)(C)OC(=O)NC1=CC=C2OCCC(NC(=O)NC3=CC(Cl)=CC=C3)C2=C1 | C21H24ClN3O4 | null | null | tert-butyl N-(4-{[(3-chlorophenyl)carbamoyl]amino}-3,4-dihydro-2H-1-benzopyran-6-yl)carbamate | null | {"ep":1} | null |
InChI=1S/C33H22N2/c1-2-8-23(9-3-1)24-14-16-25(17-15-24)26-18-20-27(21-19-26)33-32-22-28-10-4-6-12-30(28)35(32)31-13-7-5-11-29(31)34-33/h1-22H | AXWWTJFODVMAJA-UHFFFAOYSA-N | C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C4=NC5=CC=CC=C5N6C4=CC7=CC=CC=C76 | C33H22N2 | C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C4=NC5=CC=CC=C5N6C4=CC7=CC=CC=C76 | 6-[4-(4-phenylphenyl)phenyl]indolo[1,2-a]quinoxaline | 6-(4-{[1,1'-biphenyl]-4-yl}phenyl)indolo[1,2-a]quinoxaline | null | null | null |
InChI=1S/C25H17BF7N3/c1-2-34(15-7-4-3-5-8-15)14-12-16-10-11-18-19(17-9-6-13-35(17)26(32,33)36(16)18)20-21(27)23(29)25(31)24(30)22(20)28/h3-14H,2H2,1H3 | AXWXKHCARVHURO-UHFFFAOYSA-N | CCN(C=CC1=[N]2C(C=C1)=C(C1=CC=C[N-]1[B+3]2([F-])[F-])C1=C(F)C(F)=C(F)C(F)=C1F)C1=CC=CC=C1 | C25H17BF7N3 | null | null | null | null | null | null |
InChI=1S/C19H11ClF9N3/c20-14-8-31-9-15(32-5-4-30-10-32)13(14)7-16(21,22)11-2-1-3-12(6-11)17(23,24)18(25,26)19(27,28)29/h1-6,8-10H,7H2 | AXWYXCFQBLYEAN-UHFFFAOYSA-N | FC(F)(F)C(F)(F)C(F)(F)C1=CC=CC(=C1)C(F)(F)CC1=C(Cl)C=NC=C1N1C=CN=C1 | C19H11ClF9N3 | null | null | 3-chloro-4-{2,2-difluoro-2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]ethyl}-5-(1H-imidazol-1-yl)pyridine | null | null | null |
InChI=1S/C22H26Cl4N2/c23-19-7-5-17(9-21(19)25)13-27-11-15-1-2-16(4-3-15)12-28-14-18-6-8-20(24)22(26)10-18/h5-10,15-16,27-28H,1-4,11-14H2 | AXXAFONYOGCJOE-UHFFFAOYSA-N | ClC1=C(Cl)C=C(CNCC2CCC(CNCC3=CC(Cl)=C(Cl)C=C3)CC2)C=C1 | C22H26Cl4N2 | C1CC(CCC1CNCC2=CC(=C(C=C2)Cl)Cl)CNCC3=CC(=C(C=C3)Cl)Cl | N-[(3,4-dichlorophenyl)methyl]-1-[4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine | [(3,4-dichlorophenyl)methyl]({[4-({[(3,4-dichlorophenyl)methyl]amino}methyl)cyclohexyl]methyl})amine | null | null | null |
InChI=1S/C18H13ClF9NO/c19-12-5-2-6-13(8-12)29(14(17(23,24)25)15(30)18(26,27)28)9-10-3-1-4-11(7-10)16(20,21)22/h1-8,14-15,30H,9H2 | AXXAMLALHHRQJF-UHFFFAOYSA-N | OC(C(N(CC1=CC(=CC=C1)C(F)(F)F)C1=CC(Cl)=CC=C1)C(F)(F)F)C(F)(F)F | C18H13ClF9NO | null | null | 3-[(3-chlorophenyl)({[3-(trifluoromethyl)phenyl]methyl})amino]-1,1,1,4,4,4-hexafluorobutan-2-ol | null | null | null |
InChI=1S/C21H21F3N2O5S2/c1-6-7-26-18(27)14(15(31-20(28)30-4)17(25-26)21(22,23)24)13-11-8-10(2)9-12(29-3)16(11)33-19(13)32-5/h8-9H,6-7H2,1-5H3 | AXXBFDGURIJUDM-UHFFFAOYSA-N | CCCN1N=C(C(OC(=O)OC)=C(C2=C(SC)SC3=C(OC)C=C(C)C=C23)C1=O)C(F)(F)F | C21H21F3N2O5S2 | null | null | 5-[7-methoxy-5-methyl-2-(methylsulfanyl)-1-benzothiophen-3-yl]-6-oxo-1-propyl-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl methyl carbonate | null | null | null |
InChI=1S/C21H32N4O2.C4H6O6/c1-15(2)25-13-17-6-5-7-18(19(17)23-25)20(26)22-12-16-8-10-24(11-9-16)14-21(3,4)27;5-1(3(7)8)2(6)4(9)10/h5-7,13,15-16,27H,8-12,14H2,1-4H3,(H,22,26);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1 | AXXDAEJDNNAIGO-LREBCSMRSA-N | O[C@H]([C@@H](O)C(O)=O)C(O)=O.CC(C)N1C=C2C=CC=C(C(=O)NCC3CCN(CC(C)(C)O)CC3)C2=N1 | C25H38N4O8 | null | null | (2R,3R)-2,3-dihydroxybutanedioic acid; N-{[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl}-2-(propan-2-yl)-2H-indazole-7-carboxamide | null | null | null |
InChI=1S/C24H20BrN7O3S/c1-34-19-9-5-3-7-17(19)28-24(36)32-22-29-21(27-15-12-10-14(25)11-13-15)30-23(31-22)35-18-8-4-2-6-16(18)20(26)33/h2-13H,1H3,(H2,26,33)(H3,27,28,29,30,31,32,36) | AXXDFPIPBAYJEV-UHFFFAOYSA-N | COC1=C(NC(=S)NC2=NC(NC3=CC=C(Br)C=C3)=NC(OC3=C(C=CC=C3)C(N)=O)=N2)C=CC=C1 | C24H20BrN7O3S | null | null | 2-({4-[(4-bromophenyl)amino]-6-{[(2-methoxyphenyl)carbamothioyl]amino}-1,3,5-triazin-2-yl}oxy)benzamide | null | null | null |
InChI=1S/C15H10F3IN4O2S/c1-24-10-5-20-14(21-6-10)25-13-3-2-9(19)4-12(13)23-8-11(7-22-23)26-15(16,17)18/h2-8H,1H3 | AXXFFERICHWJGS-UHFFFAOYSA-N | COC1=CN=C(OC2=C(C=C(I)C=C2)N2C=C(SC(F)(F)F)C=N2)N=C1 | C15H10F3IN4O2S | null | null | 2-(4-iodo-2-{4-[(trifluoromethyl)sulfanyl]-1H-pyrazol-1-yl}phenoxy)-5-methoxypyrimidine | null | null | null |
InChI=1S/C24H41N3O2/c1-6-15-25-22(29)27(5)20-10-8-17-16-7-9-19-24(3,14-12-21(28)26(19)4)18(16)11-13-23(17,20)2/h16-20H,6-15H2,1-5H3,(H,25,29)/t16-,17-,18-,19+,20-,23-,24+/m0/s1 | AXXFOVLMZSBWPH-FOHPXRQLSA-N | CCCNC(=O)N(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)N4C)C)C | C24H41N3O2 | CCCNC(=O)N(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 1-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-1-methyl-3-propylurea | 1-[(4aR,4bS,6aS,7S,9aS,9bR,11aR)-1,4a,6a-trimethyl-2-oxo-hexadecahydro-1H-indeno[5,4-f]quinolin-7-yl]-1-methyl-3-propylurea | {"alternativeParents":["CHEMONTID:0003245","CHEMONTID:0003252","CHEMONTID:0003056","CHEMONTID:0003787","CHEMONTID:0001581","CHEMONTID:0000164","CHEMONTID:0001664","CHEMONTID:0000517","CHEMONTID:0002452","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"... | null | null |
InChI=1S/C30H24P2Se/c33-32(27-19-9-3-10-20-27,28-21-11-4-12-22-28)30-24-14-13-23-29(30)31(25-15-5-1-6-16-25)26-17-7-2-8-18-26/h1-24H | AXXIGRHGHMBHNB-UHFFFAOYSA-N | C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3[P+](C4=CC=CC=C4)(C5=CC=CC=C5)[Se-] | C30H24P2Se | C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3[P+](C4=CC=CC=C4)(C5=CC=CC=C5)[Se-] | (2-diphenylphosphanylphenyl)-diphenyl-selenidophosphanium | [2-(diphenylphosphanyl)phenyl]diphenyl-λ⁵-phosphaneselone | {"alternativeParents":["CHEMONTID:0000401","CHEMONTID:0003865","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0001814","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0001814","substituents":["Triphenylphosphine","Ph... | null | null |
InChI=1S/C23H19NO/c1-15-12-16(2)23-19(18-10-6-7-11-22(18)25)14-20(24-21(23)13-15)17-8-4-3-5-9-17/h3-14,25H,1-2H3 | AXXKUMZWMDXSQP-UHFFFAOYSA-N | CC1=CC2=C(C(C)=C1)C(=CC(=N2)C1=CC=CC=C1)C1=C(O)C=CC=C1 | C23H19NO | null | null | 2-(5,7-dimethyl-2-phenylquinolin-4-yl)phenol | null | null | null |
InChI=1S/C32H34ClF3N10O6/c1-2-22-27(42-12-14-43(15-13-42)28(51)26-23(47)4-3-7-37-26)29(52)46-31(39-30(40-46)44-10-8-41(9-11-44)18-25(49)50)45(22)17-24(48)38-21-6-5-19(16-20(21)33)32(34,35)36/h3-7,16,47H,2,8-15,17-18H2,1H3,(H,38,48)(H,49,50) | AXXNTSGEPGSXNL-UHFFFAOYSA-N | CCC1=C(C(=O)N2C(=NC(=N2)N3CCN(CC3)CC(=O)O)N1CC(=O)NC4=C(C=C(C=C4)C(F)(F)F)Cl)N5CCN(CC5)C(=O)C6=C(C=CC=N6)O | C32H34ClF3N10O6 | CCC1=C(C(=O)N2C(=NC(=N2)N3CCN(CC3)CC(=O)O)N1CC(=O)NC4=C(C=C(C=C4)C(F)(F)F)Cl)N5CCN(CC5)C(=O)C6=C(C=CC=N6)O | 2-[4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]acetic acid | 2-{4-[4-({[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl}methyl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl}acetic acid | null | null | null |
InChI=1S/C28H29ClN4O8/c1-28(2,3)33(23(35)17-9-6-5-7-10-17)32(22(34)18-13-15-20(29)16-14-18)27(38)41-25(21-30-31(4)26(37)39-21)40-24(36)19-11-8-12-19/h5-7,9-10,13-16,19,25H,8,11-12H2,1-4H3 | AXXPTHRACONVMO-UHFFFAOYSA-N | CN1N=C(OC1=O)C(OC(=O)C1CCC1)OC(=O)N(N(C(=O)C1=CC=CC=C1)C(C)(C)C)C(=O)C1=CC=C(Cl)C=C1 | C28H29ClN4O8 | null | null | ({[N-tert-butyl-N'-(4-chlorobenzoyl)-1-phenylformohydrazido]carbonyl}oxy)(4-methyl-5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)methyl cyclobutanecarboxylate | null | null | null |
InChI=1S/C15H16O/c1-10-14(16)9-8-12-7-6-11-4-2-3-5-13(11)15(10)12/h2-5,12H,6-9H2,1H3 | AXXQAQVLCYQMQZ-UHFFFAOYSA-N | CC1=C2C(CCC1=O)CCC1=CC=CC=C21 | C15H16O | CC1=C2C(CCC3=CC=CC=C32)CCC1=O | 4-methyl-2,9,10,10a-tetrahydro-1H-phenanthren-3-one | 4-methyl-1,2,3,9,10,10a-hexahydrophenanthren-3-one | {"alternativeparents":["CHEMONTID:0000048","CHEMONTID:0004325","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000025","directparent":"CHEMONTID:0000223","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homopolycyclic compounds","subclass":"CHEMONTID:0000223","substituent... | null | null |
InChI=1S/C30H24OP.C6H6O/c1-5-13-25(14-6-1)31-26-21-23-30(24-22-26)32(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29;7-6-4-2-1-3-5-6/h1-24H;1-5,7H/q+1;/p-1 | AXXSJPZMGJBCFH-UHFFFAOYSA-M | [O-]C1=CC=CC=C1.O(C1=CC=CC=C1)C1=CC=C(C=C1)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C36H29O2P | null | null | (4-phenoxyphenyl)triphenylphosphanium benzenolate | null | null | null |
InChI=1S/C19H16ClF6NO/c1-10(2)14-9-27-8-11(3)13(14)7-16(21)12-4-5-17(15(20)6-12)28-19(25,26)18(22,23)24/h4-10H,1-3H3 | AXXUETOGICVPDJ-UHFFFAOYSA-N | CC(C)C1=CN=CC(C)=C1C=C(F)C1=CC(Cl)=C(OC(F)(F)C(F)(F)F)C=C1 | C19H16ClF6NO | null | null | 4-{2-[3-chloro-4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-2-fluoroethenyl}-3-methyl-5-(propan-2-yl)pyridine | null | null | null |
InChI=1S/2C6H14PS2.2Mo.3O.S/c2*1-5(2)7(8,9)6(3)4;;;;;;/h2*5-6H,1-4H3;;;;;;/q2*-1;2*+3;;;2*-2 | AXXUHYHZPHEUMN-UHFFFAOYSA-N | CC(C)[P]1(=[S][Mo+3]2(=O)([O--][Mo+3]3(=O)([S-][P](=[S]3)(C(C)C)C(C)C)[S--]2)[S-]1)C(C)C | C12H28Mo2O3P2S5 | null | null | null | null | null | null |
InChI=1S/C34H52O4/c1-29(2)17-18-31(5)19-20-33(7)22(23(31)21-29)9-10-25-32(6)15-14-26(38-28(37)12-11-27(35)36)30(3,4)24(32)13-16-34(25,33)8/h9,11-12,23-26H,10,13-21H2,1-8H3,(H,35,36)/b12-11-/t23-,24-,25+,26-,31+,32-,33+,34+/m0/s1 | AXXUVFJVWBUYGM-VTFKMCBASA-N | [H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)\C=C/C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C | C34H52O4 | null | null | (2Z)-4-{[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-oxobut-2-enoic acid | null | null | null |
InChI=1S/C19H24N4O3/c1-13(24)20-15-8-6-7-14(11-15)17-12-23(22-21-17)18-10-5-3-2-4-9-16(18)19(25)26/h6-8,11-12,16,18H,2-5,9-10H2,1H3,(H,20,24)(H,25,26)/t16-,18+/m1/s1 | AXXYIWBPLSLGDP-AEFFLSMTSA-N | CC(=O)NC1=CC=CC(=C1)C1=CN(N=N1)[C@H]1CCCCCC[C@H]1C(O)=O | C19H24N4O3 | null | null | (1R,2S)-2-[4-(3-acetamidophenyl)-1H-1,2,3-triazol-1-yl]cyclooctane-1-carboxylic acid | null | null | null |
InChI=1S/C21H18N6O2/c1-26(15-7-5-9-23-12-15)21(28)18-13-24-20(27(18)2)19-10-17(25-29-19)16-8-4-3-6-14(16)11-22/h3-9,12-13,19H,10H2,1-2H3 | AXXYNBLMOMTCSL-UHFFFAOYSA-N | CN(C(=O)C1=CN=C(C2CC(=NO2)C2=C(C=CC=C2)C#N)N1C)C1=CN=CC=C1 | C21H18N6O2 | null | null | 2-[3-(2-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N,1-dimethyl-N-(pyridin-3-yl)-1H-imidazole-5-carboxamide | null | null | null |
InChI=1S/C27H25Cl2NO4/c1-26(2)23(32)22(24(33)27(3,4)25(26)34)21(31)13-18(17-10-5-6-11-20(17)29)19(14-30)15-8-7-9-16(28)12-15/h5-12,18-19,32H,13H2,1-4H3 | AXYFAJXADYFVGE-UHFFFAOYSA-N | CC1(C)C(O)=C(C(=O)CC(C(C#N)C2=CC(Cl)=CC=C2)C2=C(Cl)C=CC=C2)C(=O)C(C)(C)C1=O | C27H25Cl2NO4 | null | null | 3-(2-chlorophenyl)-2-(3-chlorophenyl)-5-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-5-oxopentanenitrile | null | null | null |
InChI=1S/C18H15P.C10H15.CN.NO.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-7(2)9(4)10(5)8(6)3;2*1-2;/h1-15H;1-5H3;;;/q;2*-1;2*+1 | AXYIMIKUDJJPJS-UHFFFAOYSA-N | [Re+]1234([P](C5=CC=CC=C5)(C5=CC=CC=C5)C5=CC=CC=C5)([C-]#N)([C]5(=[C]1([C]2(=[C]3(C)[C-]45C)C)C)C)[N]#[O+] |c:4,6,11,13,18,20,t:2,9,16,(4.23,5.92,;6.69,4.5,;7.92,5.21,;7.92,6.75,;9.25,7.52,;10.59,6.75,;10.59,5.21,;9.25,4.44,;6.69,3.08,;5.35,2.31,;5.35,.77,;6.69,,;8.02,.77,;8.02,2.31,;8.66,3.38,;8.66,1.84,;9.99,1.07,;11... | C29H30N2OPRe | [Re+]1234([P](C5=CC=CC=C5)(C5=CC=CC=C5)C5=CC=CC=C5)([C-]#N)([C]5(=[C]1([C]2(=[C]3(C)[C-]45C)C)C)C)[N]#[O+] | null | null | null | null | null |
InChI=1S/C19H19ClN4O3/c1-5-23-18(26)13(9-21-23)16(25)15-19(27)24(12(4)17(20)22-15)14-8-10(2)6-7-11(14)3/h6-9,26H,5H2,1-4H3 | AXYOHJGHEIMSQI-UHFFFAOYSA-N | CCN1N=CC(C(=O)C2=NC(Cl)=C(C)N(C2=O)C2=C(C)C=CC(C)=C2)=C1O | C19H19ClN4O3 | null | null | 5-chloro-1-(2,5-dimethylphenyl)-3-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)-6-methyl-1,2-dihydropyrazin-2-one | null | null | null |
InChI=1S/C19H8ClF6N3O3/c20-14-5-10(18(21,22)23)7-28-17(14)31-11-3-1-2-9(4-11)12(6-27)15(30)16-13(8-29-32-16)19(24,25)26/h1-5,7-8,12H | AXYOYTWOKVHPJJ-UHFFFAOYSA-N | FC(F)(F)C1=C(ON=C1)C(=O)C(C#N)C1=CC(OC2=C(Cl)C=C(C=N2)C(F)(F)F)=CC=C1 | C19H8ClF6N3O3 | FC(F)(F)C1=C(ON=C1)C(=O)C(C#N)C1=CC(OC2=C(Cl)C=C(C=N2)C(F)(F)F)=CC=C1 | null | 2-(3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)-3-oxo-3-[4-(trifluoromethyl)-1,2-oxazol-5-yl]propanenitrile | null | null | null |
InChI=1S/C31H33N9O/c1-20-14-29(40(38-20)28-16-26-21(15-23(28)17-32)8-9-35-30(26)33)31(41)37-24-6-7-27(36-18-24)25-5-3-2-4-22(25)19-39-12-10-34-11-13-39/h2-9,14-16,18,34H,10-13,17,19,32H2,1H3,(H2,33,35)(H,37,41) | AXYQFFIOIPIRAZ-UHFFFAOYSA-N | CC1=NN(C(=C1)C(=O)NC1=CN=C(C=C1)C1=C(CN2CCNCC2)C=CC=C1)C1=CC2=C(C=CN=C2N)C=C1CN | C31H33N9O | null | null | 1-[1-amino-6-(aminomethyl)isoquinolin-7-yl]-3-methyl-N-(6-{2-[(piperazin-1-yl)methyl]phenyl}pyridin-3-yl)-1H-pyrazole-5-carboxamide | null | null | null |
InChI=1S/C20H24N4S2/c1-4-16(3)23-24-20(26-14-17-11-6-5-7-12-17)22-19(25)21-18-13-9-8-10-15(18)2/h5-13H,4,14H2,1-3H3,(H2,21,22,24,25) | AXYQXUDHQGMIBF-UHFFFAOYSA-N | CCC(C)=NN=C(NC(=S)NC1=C(C)C=CC=C1)SCC1=CC=CC=C1 | C20H24N4S2 | null | null | 1-[(benzylsulfanyl)[2-(butan-2-ylidene)hydrazin-1-ylidene]methyl]-3-(2-methylphenyl)thiourea | null | null | null |
InChI=1S/C32H36F3N9O5/c1-18-13-19(39-26-27-37-16-24(43(27)8-7-36-26)22-15-38-40-25(22)32(33,34)35)5-6-21(18)28(46)41-9-11-42(12-10-41)29(47)23-14-20(45)17-44(23)30(48)49-31(2,3)4/h5-8,13,15-16,20,23,45H,9-12,14,17H2,1-4H3,(H,36,39)(H,38,40)/t20-,23+/m1/s1 | AXYSHPTUOYSICL-OFNKIYASSA-N | CC1=C(C=CC(NC2=NC=CN3C(=CN=C23)C2=CNN=C2C(F)(F)F)=C1)C(=O)N1CCN(CC1)C(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C | C32H36F3N9O5 | CC1=C(C=CC(NC2=NC=CN3C(=CN=C23)C2=CNN=C2C(F)(F)F)=C1)C(=O)N1CCN(CC1)C(=O)C1CC(O)CN1C(=O)OC(C)(C)C | null | tert-butyl (2S,4R)-4-hydroxy-2-{4-[2-methyl-4-({3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl}amino)benzoyl]piperazine-1-carbonyl}pyrrolidine-1-carboxylate | null | null | null |
InChI=1S/C19H18F6N2O/c1-27-4-2-3-16(27)11-28-17-7-13(9-26-10-17)12-5-14(18(20,21)22)8-15(6-12)19(23,24)25/h5-10,16H,2-4,11H2,1H3/t16-/m0/s1 | AXYSPQALCJKBDE-INIZCTEOSA-N | CN1CCC[C@H]1COC2=CN=CC(=C2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F | C19H18F6N2O | CN1CCC[C@H]1COc1cncc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 | 3-[3,5-bis(trifluoromethyl)phenyl]-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine | 3-[3,5-bis(trifluoromethyl)phenyl]-5-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyridine | {"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0000128","CHEMONTID:0003449","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0002317","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat... | {"ca":1,"de":1,"jp":3,"us":3,"wo":1} | null |
InChI=1S/C16H13ClO4S/c17-14-8-6-13(7-9-14)16(19)11-22(20,21)10-15(18)12-4-2-1-3-5-12/h1-9H,10-11H2 | AXYZCWWCTVLUAZ-UHFFFAOYSA-N | ClC1=CC=C(C=C1)C(=O)C[S](=O)(=O)CC(=O)C1=CC=CC=C1 | C16H13ClO4S | null | null | 1-(4-chlorophenyl)-2-(2-oxo-2-phenylethanesulfonyl)ethan-1-one | null | null | null |
InChI=1S/C17H16ClFN2O5S/c1-24-9-6-20-17(21-7-9)25-14-12(19)3-2-10-13(14)11(8-27-5-4-18)16(23)26-15(10)22/h2-3,6-7,11,16,23H,4-5,8H2,1H3 | AXZAZMWBOQLLIW-UHFFFAOYSA-N | COC1=CN=C(OC2=C3C(CSCCCl)C(O)OC(=O)C3=CC=C2F)N=C1 | C17H16ClFN2O5S | null | null | 4-{[(2-chloroethyl)sulfanyl]methyl}-6-fluoro-3-hydroxy-5-[(5-methoxypyrimidin-2-yl)oxy]-3,4-dihydro-1H-2-benzopyran-1-one | null | null | null |
InChI=1S/C19H18Cl2N2O3/c1-3-11-6-10(2)14(23-9-12(20)8-22-23)7-13(11)19(21)17(24)15-4-5-16(26-15)18(19)25/h6-9,15-16H,3-5H2,1-2H3 | AXZMQQXKSIKFKZ-UHFFFAOYSA-N | CCC1=C(C=C(N2C=C(Cl)C=N2)C(C)=C1)C1(Cl)C(=O)C2CCC(O2)C1=O | C19H18Cl2N2O3 | null | null | 3-chloro-3-[5-(4-chloro-1H-pyrazol-1-yl)-2-ethyl-4-methylphenyl]-8-oxabicyclo[3.2.1]octane-2,4-dione | null | null | null |
InChI=1S/C20H18O2/c1-15(12-19(21)16-8-4-2-5-9-16)18-13-20(22-14-18)17-10-6-3-7-11-17/h2-13,20H,14H2,1H3/b15-12+/t20-/m0/s1 | AXZQAPROUZBOHK-IURSYISVSA-N | C\C(=C/C(=O)C1=CC=CC=C1)C1=C[C@H](OC1)C1=CC=CC=C1 | C20H18O2 | null | null | (2E)-1-phenyl-3-[(5S)-5-phenyl-2,5-dihydrofuran-3-yl]but-2-en-1-one | null | null | null |
InChI=1S/C25H26F2N4O4S/c1-6-33-21-9-7-8-20(31-25(32)30(5)28-29-31)19(21)13-34-22-11-14(2)17(10-15(22)3)18-12-23(35-24(26)27)36-16(18)4/h7-12,24H,6,13H2,1-5H3 | AXZRBTKTXFQCNU-UHFFFAOYSA-N | CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C2=C(C)SC(OC(F)F)=C2)C(C)=C1 | C25H26F2N4O4S | null | null | 1-[2-({4-[5-(difluoromethoxy)-2-methylthiophen-3-yl]-2,5-dimethylphenoxy}methyl)-3-ethoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C17H14BrFN2O5/c18-6-1-2-7-24-14-13-11(15(22)26-16(14)23)4-3-5-12(13)25-17-20-8-10(19)9-21-17/h1,3-6,8-9,14-15,22H,2,7H2 | AXZVCHMXSHKAKV-UHFFFAOYSA-N | OC1OC(=O)C(OCCC=CBr)C2=C(OC3=NC=C(F)C=N3)C=CC=C12 | C17H14BrFN2O5 | null | null | 4-[(4-bromobut-3-en-1-yl)oxy]-5-[(5-fluoropyrimidin-2-yl)oxy]-1-hydroxy-3,4-dihydro-1H-2-benzopyran-3-one | null | null | null |
InChI=1S/C19H13ClF6N2O3/c1-2-29-14-9-27-8-11(17-28-5-6-30-17)15(14)16(18(21,22)23)10-3-4-13(12(20)7-10)31-19(24,25)26/h3-9,16H,2H2,1H3 | AYAAKAFQXLAAFG-UHFFFAOYSA-N | CCOC1=C(C(C2=CC(Cl)=C(OC(F)(F)F)C=C2)C(F)(F)F)C(=CN=C1)C1=NC=CO1 | C19H13ClF6N2O3 | null | null | 4-{1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl}-3-ethoxy-5-(1,3-oxazol-2-yl)pyridine | null | null | null |
InChI=1S/C21H32Cl2OS2/c1-2-3-4-5-6-7-8-9-14-25-15-10-11-21(24)26-17-18-12-13-19(22)20(23)16-18/h12-13,16H,2-11,14-15,17H2,1H3 | AYAFJTIVDDYULL-UHFFFAOYSA-N | CCCCCCCCCCSCCCC(=O)SCC1=CC(Cl)=C(Cl)C=C1 | C21H32Cl2OS2 | null | null | 4-(decylsulfanyl)-1-{[(3,4-dichlorophenyl)methyl]sulfanyl}butan-1-one | null | null | null |
InChI=1S/C18H17NO3S2/c1-24(21,22)19-12-13-4-2-5-14(10-13)17-8-9-18(23-17)15-6-3-7-16(20)11-15/h2-11,19-20H,12H2,1H3 | AYAKUGUBHMNPLK-UHFFFAOYSA-N | C[S](=O)(=O)NCC1=CC=CC(=C1)C1=CC=C(S1)C1=CC(O)=CC=C1 | C18H17NO3S2 | CS(=O)(=O)NCc1cccc(-c2ccc(-c3cccc(O)c3)s2)c1 | N-[[3-[5-(3-hydroxyphenyl)thiophen-2-yl]phenyl]methyl]methanesulfonamide | N-({3-[5-(3-hydroxyphenyl)thiophen-2-yl]phenyl}methyl)methanesulfonamide | {"alternativeParents":["CHEMONTID:0003481","CHEMONTID:0004646","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004647","intermediateNodes":[],"kingdom":"CHEMONT... | null | null |
InChI=1S/C18H16ClF2N3O2/c19-13-9-23-17(24-10-13)26-16-14(20)6-5-12-11-25-18(21,15(12)16)7-3-1-2-4-8-22/h5-6,9-10H,1-4,7,11H2 | AYALAKXWRHLZLP-UHFFFAOYSA-N | FC1=CC=C2COC(F)(CCCCCC#N)C2=C1OC1=NC=C(Cl)C=N1 | C18H16ClF2N3O2 | null | null | 6-{7-[(5-chloropyrimidin-2-yl)oxy]-1,6-difluoro-1,3-dihydro-2-benzofuran-1-yl}hexanenitrile | null | null | null |
InChI=1S/C19H16F15NO3/c1-5-9-10(11(7(3)8(4)35-9)38-12(36)37-6-2)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h5-6H2,1-4H3 | AYAPNVVSHKZQKC-UHFFFAOYSA-N | CCOC(=O)OC1=C(C)C(C)=NC(CC)=C1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | C19H16F15NO3 | null | null | ethyl 2-ethyl-5,6-dimethyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)pyridin-4-yl carbonate | null | null | null |
InChI=1S/C16H10Cl5F3N6O2S/c1-2-33(29-14(32)27-13(31)15(19,20)21)11-9(5-25)28-30(12(11)26)10-7(17)3-6(4-8(10)18)16(22,23)24/h3-4H,2,26H2,1H3,(H,27,31,32) | AYARUYUYCYXMBF-UHFFFAOYSA-N | CC[S](=NC(=O)NC(=O)C(Cl)(Cl)Cl)C1=C(N)N(N=C1C#N)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F | C16H10Cl5F3N6O2S | null | null | 1-({5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}(ethyl)-λ⁴-sulfanylidene)-3-(2,2,2-trichloroacetyl)urea | null | null | null |
InChI=1S/C12H16O2/c1-4-10(3)14-12(13)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3 | AYASXGIVXFMQBW-UHFFFAOYSA-N | CCC(C)OC(=O)C1=CC=C(C=C1)C | C12H16O2 | CCC(C)OC(=O)C1=CC=C(C=C1)C | butan-2-yl 4-methylbenzoate | butan-2-yl 4-methylbenzoate | {"alternativeParents":["CHEMONTID:0000321","CHEMONTID:0001091","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001350","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":... | {"ep":1,"us":1} | null |
InChI=1S/C24H28N2O5S/c1-6-14-26-23(27)20(21(31-24(28)29-4)22(25-26)30-8-3)19-17-11-9-10-15(7-2)16(17)12-13-18(19)32-5/h9-13H,6-8,14H2,1-5H3 | AYAUPJXRBJCDRW-UHFFFAOYSA-N | CCCN1N=C(OCC)C(OC(=O)OC)=C(C1=O)C1=C(SC)C=CC2=C1C=CC=C2CC | C24H28N2O5S | null | null | 3-ethoxy-5-[5-ethyl-2-(methylsulfanyl)naphthalen-1-yl]-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl methyl carbonate | null | null | null |
InChI=1S/C12H19OPS2/c1-10(2)15-14(16-11(3)4)13-12-8-6-5-7-9-12/h5-11H,1-4H3 | AYAVAECJZPYRSZ-UHFFFAOYSA-N | CC(C)SP(OC1=CC=CC=C1)SC(C)C | C12H19OPS2 | CC(C)SP(OC1=CC=CC=C1)SC(C)C | null | phenyl bis(propan-2-ylsulfanyl)phosphinite | null | null | null |
InChI=1S/C21H17Br2F3N6O3S/c1-30-19(35-20(25)26)17(18(27-30)34-3)10-7-14(24)16(8-13(10)23)36-9-11-12(22)5-4-6-15(11)32-21(33)31(2)28-29-32/h4-8,20H,9H2,1-3H3 | AYAWNXOHTNRGEH-UHFFFAOYSA-N | COC1=NN(C)C(OC(F)F)=C1C1=C(Br)C=C(SCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C(F)=C1 | C21H17Br2F3N6O3S | null | null | 1-{3-bromo-2-[({5-bromo-4-[5-(difluoromethoxy)-3-methoxy-1-methyl-1H-pyrazol-4-yl]-2-fluorophenyl}sulfanyl)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C25H25F2N3O6/c1-5-11-30-23(31)20(21(22(29-30)33-6-2)36-25(32)34-14(3)4)19-16(13-28)8-7-15-9-10-17(12-18(15)19)35-24(26)27/h7-10,12,14,24H,5-6,11H2,1-4H3 | AYAYHNREVNQRTM-UHFFFAOYSA-N | CCCN1N=C(OCC)C(OC(=O)OC(C)C)=C(C1=O)C1=C(C=CC2=C1C=C(OC(F)F)C=C2)C#N | C25H25F2N3O6 | null | null | 5-[2-cyano-7-(difluoromethoxy)naphthalen-1-yl]-3-ethoxy-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl propan-2-yl carbonate | null | null | null |
InChI=1S/BrH.6Br.3Na.2Zn/h1H;;;;;;;;;;;/q;6*-1;3*+1;2*+2/p-1 | AYBDOEMENSYVFA-UHFFFAOYSA-M | [Na+].[Na+].[Na+].[Br-][Zn++]([Br-])([Br-])[Br-][Zn++]([Br-])([Br-])[Br-] | Br7Na3Zn2 | null | null | null | null | null | null |
InChI=1S/C66H47N3/c1-4-16-48(17-5-1)51-28-38-56(39-29-51)67(57-40-30-52(31-41-57)49-18-6-2-7-19-49)58-42-32-54(33-43-58)55-36-46-60(47-37-55)69-64-25-13-11-23-62(64)61-22-10-12-24-63(61)68(65-26-14-15-27-66(65)69)59-44-34-53(35-45-59)50-20-8-3-9-21-50/h1-47H | AYBGIKTUOQRPLZ-UHFFFAOYSA-N | C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)N1C2=CC=CC=C2N(C2=CC=C(C=C2)C2=CC=CC=C2)C2=CC=CC=C2C2=CC=CC=C12 | C66H47N3 | null | null | N,N-bis({[1,1'-biphenyl]-4-yl})-4'-(15-{[1,1'-biphenyl]-4-yl}-8,15-diazatetracyclo[14.4.0.0²,⁷.0⁹,¹⁴]icosa-1(20),2,4,6,9,11,13,16,18-nonaen-8-yl)-[1,1'-biphenyl]-4-amine | null | null | null |
InChI=1S/C20H14Br2O2/c1-23-19-9-15-13(7-17(19)21)11-5-3-4-6-12(11)14-8-18(22)20(24-2)10-16(14)15/h3-10H,1-2H3 | AYBJDTCFUGSUDC-UHFFFAOYSA-N | COC1=CC2=C3C=C(OC)C(Br)=CC3=C3C=CC=CC3=C2C=C1Br | C20H14Br2O2 | COC1=CC2=C3C=C(OC)C(Br)=CC3=C3C=CC=CC3=C2C=C1Br | null | 2,7-dibromo-3,6-dimethoxytriphenylene | null | null | null |
InChI=1S/C23H22FN3O2/c1-15-3-2-11-27(15)12-10-20-14-18-13-17(6-9-21(18)28-20)22-25-23(29-26-22)16-4-7-19(24)8-5-16/h4-9,13-15H,2-3,10-12H2,1H3/t15-/m1/s1 | AYBKWLIHGFBJJT-OAHLLOKOSA-N | C[C@@H]1CCCN1CCC2=CC3=C(O2)C=CC(=C3)C4=NOC(=N4)C5=CC=C(C=C5)F | C23H22FN3O2 | CC1CCCN1CCC2=CC3=C(O2)C=CC(=C3)C4=NOC(=N4)C5=CC=C(C=C5)F | 5-(4-fluorophenyl)-3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-1,2,4-oxadiazole | 5-(4-fluorophenyl)-3-(2-{2-[(2R)-2-methylpyrrolidin-1-yl]ethyl}-1-benzofuran-5-yl)-1,2,4-oxadiazole | {"alternativeParents":["CHEMONTID:0000301","CHEMONTID:0001100","CHEMONTID:0003899","CHEMONTID:0003449","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004354","... | {"ca":1,"ep":2,"jp":2,"us":4,"wo":2} | null |
InChI=1S/C13H17NO3/c1-4-13(12(16)17-3,14-10(2)15)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H,14,15) | AYBOFSPBQGIOFV-UHFFFAOYSA-N | CCC(C1=CC=CC=C1)(C(=O)OC)NC(=O)C | C13H17NO3 | CCC(C1=CC=CC=C1)(C(=O)OC)NC(=O)C | methyl 2-acetamido-2-phenylbutanoate | methyl 2-acetamido-2-phenylbutanoate | null | null | null |
InChI=1S/C69H110N22O19S/c1-12-31(3)51(88-59(100)42(70)18-16-23-76-69(73)74)65(106)81-36(8)56(97)83-45(22-24-111-11)61(102)90-53(37(9)92)67(108)82-33(5)55(96)79-34(6)57(98)85-47(26-40-29-75-30-78-40)63(104)87-46(25-39-28-77-43-19-15-14-17-41(39)43)62(103)84-44(20-21-49(71)94)60(101)80-35(7)58(99)86-48(27-50(72)95)64(105... | AYBQZEKOFFIJOK-TYCJGVJESA-N | CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(O)=O | C69H110N22O19S | null | null | (2S,3R)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-methylpentanamido]propanamido]-4-(methylsulfanyl)butanamido]-3-hydroxybutanamido]propanamido]propanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(1H-indol-3-yl)pro... | null | null | null |
InChI=1S/C18H13N5O/c24-17-10-5-13-3-1-2-4-16(13)18(17)22-21-14-6-8-15(9-7-14)23-19-11-12-20-23/h1-12,24H | AYBVYHQHOWZASC-UHFFFAOYSA-N | OC1=C(N=NC2=CC=C(C=C2)N2N=CC=N2)C2=C(C=CC=C2)C=C1 | C18H13N5O | OC1=C(N=NC2=CC=C(C=C2)N2N=CC=N2)C2=C(C=CC=C2)C=C1 | null | 1-{2-[4-(2H-1,2,3-triazol-2-yl)phenyl]diazen-1-yl}naphthalen-2-ol | null | null | null |
InChI=1S/C26H26ClF3N4O4S/c1-6-20-24(39-5)12-22(38-20)15-10-17(26(28,29)30)23(11-18(15)27)36-13-16-19(34-25(35)33(4)31-32-34)8-7-9-21(16)37-14(2)3/h7-12,14H,6,13H2,1-5H3 | AYBVZNYAYKHSLC-UHFFFAOYSA-N | CCC1=C(SC)C=C(O1)C1=CC(=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F | C26H26ClF3N4O4S | CCC1=C(SC)C=C(O1)C1=CC(=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F | null | 1-[2-({5-chloro-4-[5-ethyl-4-(methylsulfanyl)furan-2-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-(propan-2-yloxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C42H74N12O13S/c1-10-21(6)33(54-37(61)25(12-14-30(45)56)48-39(63)27(17-19(2)3)51-35(59)23(8)47-34(58)22(7)43)41(65)50-24(11-13-29(44)55)36(60)52-28(18-31(46)57)40(64)49-26(15-16-68-9)38(62)53-32(20(4)5)42(66)67/h19-28,32-33H,10-18,43H2,1-9H3,(H2,44,55)(H2,45,56)(H2,46,57)(H,47,58)(H,48,63)(H,49,64)(H,50,65)(H,5... | AYBWZNWKWGVTSL-SDIMUABKSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(O)=O | C42H74N12O13S | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]propanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-3-methylpentanamido]-4-carbamoylbutanamido]-3-carbamoylpropanamido]-4-(methylsulfanyl)butanamido]-3-methylbutanoic acid | null | null | null |
InChI=1S/C57H77N13O16S/c1-30(2)48(69-52(80)37(19-20-44(59)73)64-49(77)36(58)24-32-11-15-34(71)16-12-32)55(83)67-39(27-45(60)74)50(78)62-29-47(76)63-41(25-33-13-17-35(72)18-14-33)56(84)70-22-7-10-43(70)54(82)66-40(28-46(61)75)53(81)65-38(21-23-87-3)51(79)68-42(57(85)86)26-31-8-5-4-6-9-31/h4-6,8-9,11-18,30,36-43,48,71-72... | AYCAIEHZTCEKMH-AOWZRKGDSA-N | CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O | C57H77N13O16S | null | null | (2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-4-carbamoylbutanamido]-3-methylbutanamido]-3-carbamoylpropanamido]acetamido}-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]-4-(methylsulfanyl)butanamido]-3-phenylpropanoic ac... | null | null | null |
InChI=1S/C23H17NO5/c1-28-21-12-15(11-19(22(21)29-2)18-7-4-10-24-14-18)8-9-20(25)16-5-3-6-17(13-16)23(26)27/h3-7,10-14H,1-2H3,(H,26,27) | AYCBYCQGOUNYEG-UHFFFAOYSA-N | COC1=CC(=CC(C2=CN=CC=C2)=C1OC)C#CC(=O)C1=CC(=CC=C1)C(O)=O | C23H17NO5 | null | null | 3-{3-[3,4-dimethoxy-5-(pyridin-3-yl)phenyl]prop-2-ynoyl}benzoic acid | null | null | null |
InChI=1S/C20H17ClFN7O3S/c1-10-7-12(18(23-8-10)24-11(2)30)16-17(22)33-19(25-16)32-9-13-14(21)5-4-6-15(13)29-20(31)28(3)26-27-29/h4-8H,9H2,1-3H3,(H,23,24,30) | AYCFAKRBSDOTBN-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=NC(=C(F)S2)C2=C(NC(C)=O)N=CC(C)=C2)C(Cl)=CC=C1 | C20H17ClFN7O3S | null | null | N-[3-(2-{[2-chloro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-5-fluoro-1,3-thiazol-4-yl)-5-methylpyridin-2-yl]acetamide | null | null | null |
InChI=1S/C37H36Cl3N5O5/c1-50-32-15-24(29(38)14-23(32)17-42-30(20-46)37(48)49)19-45-31-7-3-5-27(34(31)36(40)44-45)28-6-2-4-26(35(28)39)22-10-8-21(9-11-22)16-41-18-25-12-13-33(47)43-25/h2-11,14-15,25,30,41-42,46H,12-13,16-20H2,1H3,(H,43,47)(H,48,49)/t25-,30-/m0/s1 | AYCIRDBZRXCCDU-QCDSWUKFSA-N | COC1=CC(=C(C=C1CN[C@@H](CO)C(=O)O)Cl)CN2C3=CC=CC(=C3C(=N2)Cl)C4=CC=CC(=C4Cl)C5=CC=C(C=C5)CNC[C@@H]6CCC(=O)N6 | C37H36Cl3N5O5 | COC1=CC(=C(C=C1CNC(CO)C(=O)O)Cl)CN2C3=CC=CC(=C3C(=N2)Cl)C4=CC=CC(=C4Cl)C5=CC=C(C=C5)CNCC6CCC(=O)N6 | (2S)-2-[[5-chloro-4-[[3-chloro-4-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid | (2S)-2-[({5-chloro-4-[(3-chloro-4-{2-chloro-4'-[({[(2S)-5-oxopyrrolidin-2-yl]methyl}amino)methyl]-[1,1'-biphenyl]-3-yl}-1H-indazol-1-yl)methyl]-2-methoxyphenyl}methyl)amino]-3-hydroxypropanoic acid | null | null | null |
InChI=1S/C17H12BrF3N2O.C9H4Cl3NO2S/c1-9-15(10-4-3-5-11(19)6-10)23(17(18)22-9)16-13(20)7-12(24-2)8-14(16)21;10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h3-8H,1-2H3;1-4H | AYCLJJJJFZBNMO-UHFFFAOYSA-N | ClC(Cl)(Cl)SN1C(=O)C2=CC=CC=C2C1=O.COC1=CC(F)=C(N2C(Br)=NC(C)=C2C2=CC(F)=CC=C2)C(F)=C1 | C26H16BrCl3F3N3O3S | null | null | 2-[(trichloromethyl)sulfanyl]-2,3-dihydro-1H-isoindole-1,3-dione; 2-bromo-1-(2,6-difluoro-4-methoxyphenyl)-5-(3-fluorophenyl)-4-methyl-1H-imidazole | null | null | null |
InChI=1S/C27H26FN3O4S/c1-3-8-22-21(4-2)29-27(36-22)23-25(33)24(32)20(16-31(23)15-17-9-6-5-7-10-17)26(34)30-35-19-13-11-18(28)12-14-19/h5-7,9-14,16,33H,3-4,8,15H2,1-2H3,(H,30,34) | AYCNDRWQNSMCDV-UHFFFAOYSA-N | CCCC1=C(CC)N=C(S1)C1=C(O)C(=O)C(=CN1CC1=CC=CC=C1)C(=O)NOC1=CC=C(F)C=C1 | C27H26FN3O4S | null | null | 1-benzyl-6-(4-ethyl-5-propyl-1,3-thiazol-2-yl)-N-(4-fluorophenoxy)-5-hydroxy-4-oxo-1,4-dihydropyridine-3-carboxamide | null | null | null |
InChI=1S/C24H18BrN5O/c25-20-9-5-4-6-17(20)14-30-24-21(23(26)27-15-28-24)22(29-30)16-10-12-19(13-11-16)31-18-7-2-1-3-8-18/h1-13,15H,14H2,(H2,26,27,28) | AYCQSAFXOWZGEV-UHFFFAOYSA-N | C1=CC=C(C=C1)OC2=CC=C(C=C2)C3=NN(C4=NC=NC(=C34)N)CC5=CC=CC=C5Br | C24H18BrN5O | C1=CC=C(C=C1)OC2=CC=C(C=C2)C3=NN(C4=NC=NC(=C34)N)CC5=CC=CC=C5Br | 1-[(2-bromophenyl)methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine | 1-[(2-bromophenyl)methyl]-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | null | null | null |
InChI=1S/C11H15N5O2/c1-17-11-14-9(12)7-6-13-16(10(7)15-11)8-4-2-3-5-18-8/h6,8H,2-5H2,1H3,(H2,12,14,15) | AYCRMCTUDKZTQU-UHFFFAOYSA-N | COC1=NC(N)=C2C=NN(C3CCCCO3)C2=N1 | C11H15N5O2 | COC1=NC2=C(C=NN2C3CCCCO3)C(=N1)N | 6-methoxy-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine | 6-methoxy-1-(oxan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | {"alternativeParents":["CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0002012","CHEMONTID:0003886","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004387","intermediateNodes":[],"kingdom":"CHEMONT... | null | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.