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/C18H15F5N4O3/c1-2-4-11-9-24-8-6-12(11)27-16(28)30-15(26-27)14-13(5-3-7-25-14)29-10-17(19,20)18(21,22)23/h3,5-9H,2,4,10H2,1H3 | AKVYCSWAIIFTBW-UHFFFAOYSA-N | CCCC1=CN=CC=C1N1N=C(OC1=O)C1=C(OCC(F)(F)C(F)(F)F)C=CC=N1 | C18H15F5N4O3 | null | null | 5-[3-(2,2,3,3,3-pentafluoropropoxy)pyridin-2-yl]-3-(3-propylpyridin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one | null | null | null |
InChI=1S/C7H13.2CH3.Al/c1-4-5-6-7(2)3;;;/h2H,4-6H2,1,3H3;2*1H3; | AKWBAHZRSJEUCC-UHFFFAOYSA-N | CCCCC(=C[Al](C)C)C | C9H19Al | CCCCC(=C[Al](C)C)C | dimethyl(2-methylhex-1-enyl)alumane | dimethyl[(1E)-2-methylhex-1-en-1-yl]alumane | null | {"cn":2,"tw":1} | null |
InChI=1S/C74H116N20O21S/c1-9-39(5)60(92-62(102)41(7)83-70(110)55-19-15-26-94(55)73(113)54(36-96)91-72(112)61(40(6)10-2)93-63(103)45(76)24-27-116-8)71(111)81-34-57(98)84-47(20-22-56(77)97)65(105)86-48(21-23-59(100)101)66(106)89-52(30-43-32-78-37-82-43)69(109)90-53(35-95)64(104)80-33-58(99)85-50(28-38(3)4)67(107)88-51(29... | AKWCOVRVZAGNGI-CTRKHFPVSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCCCN)C(O)=O | C74H116N20O21S | null | null | (2S)-6-amino-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-methylpentanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}propanamido]-3-methylpentanamido]acetamido}-4-carbamoylbutanamido]-4-carboxybutanamido]-3-(1H-... | null | null | null |
InChI=1S/C24H27ClN6O2S/c1-29(2)14-23(32)30(3)16-7-8-19(18(25)11-16)27-24(33)21-13-22(34-4)28-31(21)17-6-5-15-9-10-26-20(15)12-17/h5-8,11-13,26H,9-10,14H2,1-4H3,(H,27,33) | AKWDLPKMNABPHR-UHFFFAOYSA-N | CSC1=NN(C(=C1)C(=O)NC1=C(Cl)C=C(C=C1)N(C)C(=O)CN(C)C)C1=CC=C2CCNC2=C1 | C24H27ClN6O2S | CSC1=NN(C(=C1)C(=O)NC1=C(Cl)C=C(C=C1)N(C)C(=O)CN(C)C)C1=CC=C2CCNC2=C1 | null | N-{2-chloro-4-[2-(dimethylamino)-N-methylacetamido]phenyl}-1-(2,3-dihydro-1H-indol-6-yl)-3-(methylsulfanyl)-1H-pyrazole-5-carboxamide | null | null | null |
InChI=1S/C23H21BrN2O3/c1-5-13-26-23(28)21(22(14(4)25-26)29-18(27)7-3)20-17(24)12-11-16-10-8-9-15(6-2)19(16)20/h2,8-12H,5,7,13H2,1,3-4H3 | AKWFTPDRTUEBBG-UHFFFAOYSA-N | CCCN1N=C(C)C(OC(=O)CC)=C(C1=O)C1=C(Br)C=CC2=C1C(=CC=C2)C#C | C23H21BrN2O3 | null | null | 5-(2-bromo-8-ethynylnaphthalen-1-yl)-3-methyl-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl propanoate | null | null | null |
InChI=1S/C5H10N4O.ClH/c1-10-5-4-7-9(8-5)3-2-6;/h4H,2-3,6H2,1H3;1H | AKWHGEZQMJKXPP-UHFFFAOYSA-N | COC1=NN(N=C1)CCN.Cl | C5H11ClN4O | COC1=NN(N=C1)CCN.Cl | 2-(4-methoxytriazol-2-yl)ethanamine;hydrochloride | 2-(4-methoxy-2H-1,2,3-triazol-2-yl)ethan-1-amine hydrochloride | null | null | null |
InChI=1S/C22H27N7O6S2/c1-28(20(32)13-24-8-9-30)15-5-4-14(25-12-15)10-18(31)21-26-22(36-3)27-29(21)17-7-6-16(35-2)11-19(17)37(23,33)34/h4-7,11-12,24,30H,8-10,13H2,1-3H3,(H2,23,33,34) | AKWHMQZZJDAQHR-UHFFFAOYSA-N | COC1=CC(=C(C=C1)N1N=C(SC)N=C1C(=O)CC1=CC=C(C=N1)N(C)C(=O)CNCCO)[S](N)(=O)=O | C22H27N7O6S2 | COC1=CC(=C(C=C1)N1N=C(SC)N=C1C(=O)CC1=CC=C(C=N1)N(C)C(=O)CNCCO)S(N)(=O)=O | null | 2-[(2-hydroxyethyl)amino]-N-(6-{2-[1-(4-methoxy-2-sulfamoylphenyl)-3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]-2-oxoethyl}pyridin-3-yl)-N-methylacetamide | null | null | null |
InChI=1S/C17H21NO3/c1-5-12(2)18-9-8-13-6-7-14(10-16(13)18)15(11-20-3)17(19)21-4/h6-12H,5H2,1-4H3 | AKWPICBSTPLCAW-UHFFFAOYSA-N | CCC(C)N1C=CC2=CC=C(C=C12)C(=COC)C(=O)OC | C17H21NO3 | null | null | methyl 2-[1-(butan-2-yl)-1H-indol-6-yl]-3-methoxyprop-2-enoate | null | null | null |
InChI=1S/C10H11FN2O3/c11-5-6-12-10(14)7-8-1-3-9(4-2-8)13(15)16/h1-4H,5-7H2,(H,12,14)/i11-1 | AKWUPLLVTXJMDY-KXMUYVCJSA-N | [18F]CCNC(=O)CC1=CC=C(C=C1)[N](=O)=O | C10H11FN2O3 | null | null | N-[2-(¹⁸F)fluoroethyl]-2-(4-nitrophenyl)acetamide | null | null | null |
InChI=1S/C24H24N10O6S/c1-32(22(36)14-33-5-7-40-8-6-33)17-12-26-20(27-13-17)11-19(35)18-10-21(41(25,38)39)31-34(18)16-4-2-3-15(9-16)23-28-24(37)30-29-23/h2-4,9-10,12-13H,5-8,11,14H2,1H3,(H2,25,38,39) | AKWXPODZUZJFLF-UHFFFAOYSA-N | CN(C(=O)CN1CCOCC1)C1=CN=C(CC(=O)C2=CC(=NN2C2=CC(=CC=C2)C2=NC(=O)N=N2)[S](N)(=O)=O)N=C1 | C24H24N10O6S | null | null | N-methyl-2-(morpholin-4-yl)-N-[2-(2-oxo-2-{1-[3-(3-oxo-3H-1,2,4-triazol-5-yl)phenyl]-3-sulfamoyl-1H-pyrazol-5-yl}ethyl)pyrimidin-5-yl]acetamide | null | null | null |
InChI=1S/C18H21NO2/c1-12-10-19(2)11-15-9-14-8-7-13-5-3-4-6-16(13)17(14)21-18(12,15)20/h3-8,12,15,20H,9-11H2,1-2H3 | AKWYNBYKNYDPEL-UHFFFAOYSA-N | CC1CN(C)CC2CC3=C(OC12O)C1=CC=CC=C1C=C3 | C18H21NO2 | null | null | 2,4-dimethyl-2,3,4,4a,12,12a-hexahydro-1H-5-oxa-2-azatetraphen-4a-ol | null | null | null |
InChI=1S/C30H28O4S/c31-27-26(34-29(28(27)32)35-25-19-11-4-12-20-25)21-33-30(22-13-5-1-6-14-22,23-15-7-2-8-16-23)24-17-9-3-10-18-24/h1-20,26-29,31-32H,21H2/t26-,27-,28+,29-/m0/s1 | AKWYOQYXASITCW-FKWFRFQNSA-N | O[C@H]1[C@H](COC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)O[C@@H](SC2=CC=CC=C2)[C@@H]1O | C30H28O4S | null | null | (2S,3R,4R,5S)-2-(phenylsulfanyl)-5-[(triphenylmethoxy)methyl]oxolane-3,4-diol | null | null | null |
InChI=1S/C23H14F3N5OS/c24-22-30-13-19(33-22)14-32-31-21(23(25,26)18-11-27-15-28-12-18)20-9-8-17(10-29-20)7-6-16-4-2-1-3-5-16/h1-5,8-13,15H,14H2 | AKWZKAHUIDZELL-UHFFFAOYSA-N | FC1=NC=C(CON=C(C2=CC=C(C=N2)C#CC2=CC=CC=C2)C(F)(F)C2=CN=CN=C2)S1 | C23H14F3N5OS | null | null | {2,2-difluoro-1-[5-(2-phenylethynyl)pyridin-2-yl]-2-(pyrimidin-5-yl)ethylidene}[(2-fluoro-1,3-thiazol-5-yl)methoxy]amine | null | null | null |
InChI=1S/C28H29ClN2O3/c29-21-10-8-20(9-11-21)28-26(19-6-2-1-3-7-19)22(18-32)24(17-31-14-4-5-15-31)27(28,33)23-12-13-30-16-25(23)34-28/h1-3,6-13,16,22,24,26,32-33H,4-5,14-15,17-18H2/t22-,24-,26+,27-,28-/m0/s1 | AKXFSBQNEBCKGF-CRHAAGMTSA-N | OC[C@H]1[C@H](CN2CCCC2)[C@@]2(O)C3=CC=NC=C3O[C@]2([C@@H]1C1=CC=CC=C1)C1=CC=C(Cl)C=C1 | C28H29ClN2O3 | null | null | (2R,3R,4R,5S,6R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-5-phenyl-3-[(pyrrolidin-1-yl)methyl]-7-oxa-10-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-2-ol | null | null | null |
InChI=1S/C22H26N6OS/c1-14-8-15-10-18(30-21(15)17(9-14)29-3)19-16(11-27-6-4-26(2)5-7-27)12-28-20(19)22(23)24-13-25-28/h8-10,12-13H,4-7,11H2,1-3H3,(H2,23,24,25) | AKXGEYBQTHJGSZ-UHFFFAOYSA-N | CC1=CC2=C(C(=C1)OC)SC(=C2)C3=C4C(=NC=NN4C=C3CN5CCN(CC5)C)N | C22H26N6OS | CC1=CC2=C(C(=C1)OC)SC(=C2)C3=C4C(=NC=NN4C=C3CN5CCN(CC5)C)N | 5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine | 5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine | {"alternativeParents":["CHEMONTID:0004293","CHEMONTID:0000138","CHEMONTID:0003482","CHEMONTID:0003358","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0003886","CHEMONTID:0004107","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004150"],"directParent":"... | {"ep":1,"us":1,"wo":1} | null |
InChI=1S/C18H13BrF9N3OS/c1-2-33-11-7-9(19)3-4-10(11)30-6-5-13-29-12(8-31(13)14(30)32)15(20,21)16(22,23)17(24,25)18(26,27)28/h3-4,7-8H,2,5-6H2,1H3 | AKXIRXJLBIGDAP-UHFFFAOYSA-N | CCSC1=C(C=CC(Br)=C1)N1CCC2=NC(=CN2C1=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | C18H13BrF9N3OS | null | null | 6-[4-bromo-2-(ethylsulfanyl)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5H,6H,7H,8H-imidazo[1,2-c]pyrimidin-5-one | null | null | null |
InChI=1S/C10H6F6N2/c11-9(12,13)8(10(14,15)16)18-5-17-6-3-1-2-4-7(6)18/h1-5,8H | AKXKYZNAVWEXGR-UHFFFAOYSA-N | C1=CC=C2C(=C1)N=CN2C(C(F)(F)F)C(F)(F)F | C10H6F6N2 | C1=CC=C2C(=C1)N=CN2C(C(F)(F)F)C(F)(F)F | 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)benzimidazole | 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,3-benzodiazole | {"alternativeParents":["CHEMONTID:0002311","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0000294","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ... | null | null |
InChI=1S/C54H36N2OS/c1-3-11-41(12-4-1)55(42-13-5-2-6-14-42)43-26-19-37(20-27-43)38-21-28-44(29-22-38)56(46-32-33-52-49(36-46)47-15-7-9-17-51(47)57-52)45-30-23-39(24-31-45)40-25-34-54-50(35-40)48-16-8-10-18-53(48)58-54/h1-36H | AKXNNTMPJRWNTB-UHFFFAOYSA-N | O1C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C2SC3=CC=CC=C3C2=C1 | C54H36N2OS | O1C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C2SC3=CC=CC=C3C2=C1 | null | N4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-N4',N4'-diphenyl-N4-(4-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}phenyl)-[1,1'-biphenyl]-4,4'-diamine | null | null | null |
InChI=1S/C10H7F5N2O6S/c11-1-2(12)4(14)8(5(15)3(1)13)24(22,23)17-7(10(20)21)6(16)9(18)19/h6-7,17H,16H2,(H,18,19)(H,20,21)/t6-,7+/m0/s1 | AKXRXJBXWQKMKU-NKWVEPMBSA-N | N[C@@H]([C@@H](N[S](=O)(=O)C1=C(F)C(F)=C(F)C(F)=C1F)C(O)=O)C(O)=O | C10H7F5N2O6S | null | null | (2S,3R)-2-amino-3-(2,3,4,5,6-pentafluorobenzenesulfonamido)butanedioic acid | null | null | null |
InChI=1S/C17H15ClF3NO2/c18-8-12-13(17(19,20)21)11-7-9-3-1-5-22-6-2-4-10(14(9)22)15(11)24-16(12)23/h7H,1-6,8H2 | AKXVGHRIBXXWKE-UHFFFAOYSA-N | FC(F)(F)C1=C(CCl)C(=O)OC2=C3CCCN4CCCC(C=C12)=C34 | C17H15ClF3NO2 | null | null | 5-(chloromethyl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,5,7,9(17)-tetraen-4-one | null | null | null |
InChI=1S/C22H22ClF2I2N5O/c1-11(2)32-10-13(8-28-32)15-6-12(7-16(26)18(15)27)9-31(14-4-5-14)22(33)17-19(21(24)25)29-30(3)20(17)23/h6-8,10-11,14,21H,4-5,9H2,1-3H3 | AKYIKUGWLIPXPB-UHFFFAOYSA-N | CC(C)N1C=C(C=N1)C1=C(I)C(I)=CC(CN(C2CC2)C(=O)C2=C(Cl)N(C)N=C2C(F)F)=C1 | C22H22ClF2I2N5O | null | null | 5-chloro-N-cyclopropyl-3-(difluoromethyl)-N-({3,4-diiodo-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]phenyl}methyl)-1-methyl-1H-pyrazole-4-carboxamide | null | null | null |
InChI=1S/C19H13ClN2OS/c20-18-9-7-14-15-10-12(6-8-16(15)21-19(14)22-18)17(23)11-24-13-4-2-1-3-5-13/h1-10H,11H2,(H,21,22) | AKYOKRSDVWALRK-UHFFFAOYSA-N | ClC1=CC=C2C(NC3=CC=C(C=C23)C(=O)CSC2=CC=CC=C2)=N1 | C19H13ClN2OS | C1=CC=C(C=C1)SCC(=O)C2=CC3=C(C=C2)NC4=C3C=CC(=N4)Cl | 1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)-2-phenylsulfanylethanone | 1-{2-chloro-9H-pyrido[2,3-b]indol-6-yl}-2-(phenylsulfanyl)ethan-1-one | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000213","CHEMONTID:0002497","CHEMONTID:0002359","CHEMONTID:0003671","CHEMONTID:0004532","CHEMONTID:0003863","CHEMONTID:0001030","CHEMONTID:0002279","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0003260","CHEMONTID:0003940","CHEMONTID:000... | {"ep":1,"ca":1,"us":2} | null |
InChI=1S/C28H28O2P2.C6H5.2CH4O.BF4.Br.Rh/c1-29-25-17-9-11-19-27(25)31(23-13-5-3-6-14-23)21-22-32(24-15-7-4-8-16-24)28-20-12-10-18-26(28)30-2;1-2-4-6-5-3-1;2*1-2;2-1(3,4)5;;/h3-20H,21-22H2,1-2H3;1-5H;2*2H,1H3;;;/q;-1;;;2*-1;+1/p+2/t31-,32-;;;;;;/m0....../s1 | AKYPWUIRLRAUEP-UTHAVPMNSA-P | CO.[F-][B+3]([F-])([F-])[F-].COC1=C(C=CC=C1)[P@@]1(CC[P@]2(C3=CC=CC=C3[O](C)[Rh+3]12([Br-])([OH]C)[C-]1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 |r,wU:15.46,wD:18.39,15.13,c:9,11,20,22,35,37,42,44,49,51,t:7,18,33,40,47,(6.49,15.87,;8.03,15.87,;5.72,1.54,;7.26,1.54,;8.8,1.54,;7.26,,;7.26,3.08,;6.48,4.62,;6.48,6.16,;7.81,6.93,;7... | C36H43BBrF4O4P2Rh | null | null | [6-(benzen-1-uid-1-yl)-5-(2-methoxyphenyl)-7-methyl-6-(methyl-λ³-oxy)-2,5-diphenyl-7λ³-oxa-2λ⁵,5λ⁵-diphospha-6-rhodatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-6,6,6-tris(ylium)-6-yl]-λ³-bromanidyl; [tris(λ²-fluoranidyl)-λ¹-boranetriiumyl]-λ²-fluoranide; methanol | null | null | null |
InChI=1S/C60H41N3/c1-3-17-42(18-4-1)45-21-15-23-48(39-45)61(49-24-16-22-46(40-49)43-19-5-2-6-20-43)47-35-33-44(34-36-47)51-38-37-50(62-56-29-11-7-25-52(56)53-26-8-12-30-57(53)62)41-60(51)63-58-31-13-9-27-54(58)55-28-10-14-32-59(55)63/h1-41H | AKYQSFRQMPIPAA-UHFFFAOYSA-N | C1=CC=C(C=C1)C1=CC=CC(=C1)N(C1=CC=C(C=C1)C1=C(C=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12)N1C2=CC=CC=C2C2=CC=CC=C12)C1=CC(=CC=C1)C1=CC=CC=C1 | C60H41N3 | null | null | N,N-bis({[1,1'-biphenyl]-3-yl})-2',4'-bis(9H-carbazol-9-yl)-[1,1'-biphenyl]-4-amine | null | null | null |
InChI=1S/C19H21N5O3/c1-13-10-15(12-26-13)17-5-9-27-24(17)18(25)14-3-7-23(8-4-14)19-21-6-2-16(11-20)22-19/h2,6,10,12,14,17H,3-5,7-9H2,1H3/t17-/m0/s1 | AKYSMSWQVRLEJM-KRWDZBQOSA-N | CC1=CC(=CO1)[C@@H]2CCON2C(=O)C3CCN(CC3)C4=NC=CC(=N4)C#N | C19H21N5O3 | CC1=CC(=CO1)C2CCON2C(=O)C3CCN(CC3)C4=NC=CC(=N4)C#N | 2-[4-[(3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile | 2-{4-[(3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl}pyrimidine-4-carbonitrile | null | null | null |
InChI=1S/C5H5.6CO.Cl2Ge.Co.Ru/c1-2-4-5-3-1;6*1-2;1-3-2;;/h1-5H;;;;;;;;;/q-1;;;;;;;;;+1 | AKYUHJIVAQHYOH-UHFFFAOYSA-N | [Ru+]1234([CH]5=[CH]1[CH]2=[CH]3[CH-]45)(C#[O])(C#[O])[Ge](Cl)(Cl)[Co](C#[O])(C#[O])(C#[O])C#[O] | C11H5Cl2CoGeO6Ru | [Ru+]1234([CH]5=[CH]1[CH]2=[CH]3[CH-]45)(C#[O])(C#[O])[Ge](Cl)(Cl)[Co](C#[O])(C#[O])(C#[O])C#[O] | null | 1-{dichloro[tetrakis(hydroxymethyl)cobaltio]germyl}-1,1-bis(hydroxymethyl)-1-ruthenapentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexa-3,5-dien-1-ylium-2-uide | null | null | null |
InChI=1S/C24H19F3N8O3S2/c1-2-39(37)23-21(33-22(36)17-9-16(5-6-18(17)28)40(38)24(25,26)27)32-20-8-3-14(11-34(20)23)19-7-4-15(10-30-19)35-13-29-12-31-35/h3-13H,2,28H2,1H3,(H,33,36) | AKYVXVCVXXCZJK-UHFFFAOYSA-N | CC[S](=O)C1=C(NC(=O)C2=CC(=CC=C2N)[S](=O)C(F)(F)F)N=C2C=CC(=CN12)C1=CC=C(C=N1)N1C=NC=N1 | C24H19F3N8O3S2 | null | null | 2-amino-N-[3-(ethanesulfinyl)-6-[5-(1H-1,2,4-triazol-1-yl)pyridin-2-yl]imidazo[1,2-a]pyridin-2-yl]-5-trifluoromethanesulfinylbenzamide | null | null | null |
InChI=1S/C24H28NO5P/c1-5-29-31(27,30-6-2)23-21(18-13-9-7-10-14-18)20(24(26)28-4)17(3)25-22(23)19-15-11-8-12-16-19/h7-16,21,25H,5-6H2,1-4H3 | AKYWAWLUZASMNF-UHFFFAOYSA-N | CCO[P](=O)(OCC)C1=C(NC(C)=C(C1C1=CC=CC=C1)C(=O)OC)C1=CC=CC=C1 | C24H28NO5P | null | null | methyl 5-(diethoxyphosphoryl)-2-methyl-4,6-diphenyl-1,4-dihydropyridine-3-carboxylate | null | null | null |
InChI=1S/C25H26F2N2O5/c1-8-14-12-25(4,5)19-15(10-9-11-16(19)33-24(26)27)17(14)18-20(34-23(31)13(2)3)21(32-7)28-29(6)22(18)30/h1,9-11,13,24H,12H2,2-7H3 | AKYWCMNLXNQMQT-UHFFFAOYSA-N | COC1=NN(C)C(=O)C(=C1OC(=O)C(C)C)C1=C(CC(C)(C)C2=C(OC(F)F)C=CC=C12)C#C | C25H26F2N2O5 | null | null | 5-[5-(difluoromethoxy)-2-ethynyl-4,4-dimethyl-3,4-dihydronaphthalen-1-yl]-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate | null | null | null |
InChI=1S/C18H22ClN3O/c1-11(2)22-6-4-18(22,3)15-9-12-8-13(19)10-14-16(12)21(15)7-5-20-17(14)23/h8-11H,4-7H2,1-3H3,(H,20,23) | AKYWZEVMOMMZBX-UHFFFAOYSA-N | CC(C)N1CCC1(C)C1=CC2=CC(Cl)=CC3=C2N1CCNC3=O | C18H22ClN3O | null | null | 6-chloro-2-[2-methyl-1-(propan-2-yl)azetidin-2-yl]-1,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraen-9-one | null | null | null |
InChI=1S/C27H36ClNOS2/c1-6-20(3)10-9-13-25(7-2)32-27(29-23-12-8-11-21(4)16-23)14-15-31-26-18-22(28)17-24(19-26)30-5/h8,11-12,14-20,25H,6-7,9-10,13H2,1-5H3/b15-14+,29-27? | AKYXNLLUHOIERR-OZWCSWSWSA-N | CCC(C)CCCC(CC)SC(\C=C\SC1=CC(OC)=CC(Cl)=C1)=NC1=CC(C)=CC=C1 | C27H36ClNOS2 | null | null | (2E)-3-[(3-chloro-5-methoxyphenyl)sulfanyl]-1-[(7-methylnonan-3-yl)sulfanyl]-N-(3-methylphenyl)prop-2-en-1-imine | null | null | null |
InChI=1S/C22H17F3N2O/c23-22(24,25)19-14-20(17-11-5-2-6-12-17)27(21(28)18(19)15-26)13-7-10-16-8-3-1-4-9-16/h1-6,8-9,11-12,14H,7,10,13H2 | AKYYQXDZCWILGZ-UHFFFAOYSA-N | C1=CC=C(C=C1)CCCN2C(=CC(=C(C2=O)C#N)C(F)(F)F)C3=CC=CC=C3 | C22H17F3N2O | C1=CC=C(C=C1)CCCN2C(=CC(=C(C2=O)C#N)C(F)(F)F)C3=CC=CC=C3 | 2-oxo-6-phenyl-1-(3-phenylpropyl)-4-(trifluoromethyl)pyridine-3-carbonitrile | 2-oxo-6-phenyl-1-(3-phenylpropyl)-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003972","CHEMONTID:0001160","CHEMONTID:0000367","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents... | {"jp":2,"wo":1,"ep":3,"ca":1,"us":2} | null |
InChI=1S/C46H82N10O11/c1-13-27(11)37(43(63)51-31(46(66)67)21-24(5)6)52-34(58)22-49-42(62)35(25(7)8)53-44(64)38(28(12)14-2)55-40(60)30(20-23(3)4)50-41(61)32-16-15-19-56(32)45(65)36(26(9)10)54-39(59)29(47)17-18-33(48)57/h23-32,35-38H,13-22,47H2,1-12H3,(H2,48,57)(H,49,62)(H,50,61)(H,51,63)(H,52,58)(H,53,64)(H,54,59)(H,55,... | AKYZFJZDFKUEBG-NCVLUCSGSA-N | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O | C46H82N10O11 | null | null | (2S)-2-[(2S,3S)-2-{2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-methylpentanamido]-3-methylbutanamido]acetamido}-3-methylpentanamido]-4-methylpentanoic acid | null | null | null |
InChI=1S/C26H24N6O2S2/c1-3-15-31-23(19-35-25(31)29-27-13-5-9-21-11-7-17-33-21)24-20-36-26(32(24)16-4-2)30-28-14-6-10-22-12-8-18-34-22/h3-14,17-20H,1-2,15-16H2 | AKZBGCUXSRTMBP-UHFFFAOYSA-N | C=CCN1C(SC=C1C1=CSC(=NN=CC=CC2=CC=CO2)N1CC=C)=NN=CC=CC1=CC=CO1 | C26H24N6O2S2 | C=CCN1C(SC=C1C1=CSC(=NN=CC=CC2=CC=CO2)N1CC=C)=NN=CC=CC1=CC=CO1 | null | 2-{2-[3-(furan-2-yl)prop-2-en-1-ylidene]hydrazin-1-ylidene}-4-(2-{2-[3-(furan-2-yl)prop-2-en-1-ylidene]hydrazin-1-ylidene}-3-(prop-2-en-1-yl)-2,3-dihydro-1,3-thiazol-4-yl)-3-(prop-2-en-1-yl)-2,3-dihydro-1,3-thiazole | null | null | null |
InChI=1S/C15H17BN2O2/c1-3-15(17-18(2)9-11-4-5-11)12-6-7-13-10-20-16(19)14(13)8-12/h1,6-8,11,19H,4-5,9-10H2,2H3 | AKZGEVMNZWLTOU-UHFFFAOYSA-N | CN(CC1CC1)N=C(C#C)C1=CC=C2COB(O)C2=C1 | C15H17BN2O2 | null | null | 6-{1-[2-(cyclopropylmethyl)-2-methylhydrazin-1-ylidene]prop-2-yn-1-yl}-1,3-dihydro-2,1-benzoxaborol-1-ol | null | null | null |
InChI=1S/C20H28BrNO12/c1-9-16(22-19(28)14(31-11(3)24)6-7-29-10(2)23)17(32-12(4)25)18(34-15(27)8-21)20(30-9)33-13(5)26/h9,14,16-18,20H,6-8H2,1-5H3,(H,22,28)/t9-,14+,16-,17+,18+,20+/m1/s1 | AKZHUNGELKZDMA-HOZCYLACSA-N | C[C@H]1O[C@@H](OC(C)=O)[C@@H](OC(=O)CBr)[C@@H](OC(C)=O)[C@@H]1NC(=O)[C@H](CCOC(C)=O)OC(C)=O | C20H28BrNO12 | CC1OC(OC(C)=O)C(OC(=O)CBr)C(OC(C)=O)C1NC(=O)C(CCOC(C)=O)OC(C)=O | null | (1S)-3-(acetyloxy)-1-{[(2R,3R,4S,5S,6S)-4,6-bis(acetyloxy)-5-[(2-bromoacetyl)oxy]-2-methyloxan-3-yl]carbamoyl}propyl acetate | null | null | null |
InChI=1S/C22H19F9N6O/c1-10-6-12(8-36(13-4-5-13)19(38)14-9-35(3)32-16(14)20(23,24)25)11(2)15(7-10)37-33-17(21(26,27)28)18(34-37)22(29,30)31/h6-7,9,13H,4-5,8H2,1-3H3 | AKZHWQFZUZQNGQ-UHFFFAOYSA-N | CN1C=C(C(=O)N(CC2=CC(C)=CC(N3N=C(C(=N3)C(F)(F)F)C(F)(F)F)=C2C)C2CC2)C(=N1)C(F)(F)F | C22H19F9N6O | null | null | N-({3-[4,5-bis(trifluoromethyl)-2H-1,2,3-triazol-2-yl]-2,5-dimethylphenyl}methyl)-N-cyclopropyl-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide | null | null | null |
InChI=1S/C26H20FN3O2/c1-26(2)9-8-20(25(26)32)24(31)12-21(17-5-3-4-16(10-17)13-28)22(15-30)18-6-7-19(14-29)23(27)11-18/h3-8,10-11,21-22H,9,12H2,1-2H3 | AKZKHLALSMBIQP-UHFFFAOYSA-N | CC1(C)CC=C(C(=O)CC(C(C#N)C2=CC(F)=C(C=C2)C#N)C2=CC(=CC=C2)C#N)C1=O | C26H20FN3O2 | null | null | 4-[1-cyano-2-(3-cyanophenyl)-4-(4,4-dimethyl-5-oxocyclopent-1-en-1-yl)-4-oxobutyl]-2-fluorobenzonitrile | null | null | null |
InChI=1S/C15H11N3O/c19-15(10-12-3-1-2-6-16-12)11-4-5-13-14(9-11)18-8-7-17-13/h1-9H,10H2 | AKZMHONFBDHASZ-UHFFFAOYSA-N | O=C(CC1=CC=CC=N1)C1=CC2=C(C=C1)N=CC=N2 | C15H11N3O | C1=CC=NC(=C1)CC(=O)C2=CC3=NC=CN=C3C=C2 | 2-pyridin-2-yl-1-quinoxalin-6-ylethanone | 2-(pyridin-2-yl)-1-(quinoxalin-6-yl)ethan-1-one | {"alternativeParents":["CHEMONTID:0003671","CHEMONTID:0000089","CHEMONTID:0000067","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000486","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat... | null | null |
InChI=1S/C57H40N2O/c1-57(2)51-24-14-13-22-46(51)47-31-29-41(35-52(47)57)58(37-15-5-3-6-16-37)39-25-27-40(28-26-39)59(38-17-7-4-8-18-38)42-30-32-50-54(36-42)60-53-34-33-49-45-21-10-9-19-43(45)44-20-11-12-23-48(44)55(49)56(50)53/h3-36H,1-2H3 | AKZNWTGFDMZIKK-UHFFFAOYSA-N | CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=CC=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C2C(OC3=CC=C4C5=CC=CC=C5C5=CC=CC=C5C4=C23)=C1 | C57H40N2O | CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=CC=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C2C(OC3=CC=C4C5=CC=CC=C5C5=CC=CC=C5C4=C23)=C1 | null | N1-(9,9-dimethyl-9H-fluoren-2-yl)-N4-{22-oxahexacyclo[12.11.0.0²,⁷.0⁸,¹³.0¹⁵,²³.0¹⁶,²¹]pentacosa-1(25),2,4,6,8,10,12,14,16,18,20,23-dodecaen-19-yl}-N1,N4-diphenylbenzene-1,4-diamine | null | null | null |
InChI=1S/C12H14N4O2S.CH4O6S2/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11;2-8(3)6-1-7-9(4)5/h3-7H,13H2,1-2H3,(H,14,15,16);1H2,(H,2,3)(H,4,5) | AKZWJABMBHNAJP-UHFFFAOYSA-N | O[S](=O)OCO[S](O)=O.CC1=CC(C)=NC(N[S](=O)(=O)C2=CC=C(N)C=C2)=N1 | C13H18N4O8S3 | null | null | 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzene-1-sulfonamide; [(sulfinooxy)methoxy]sulfinic acid | null | null | null |
InChI=1S/C19H16O2/c1-11-9-15-16(10-12(11)2)19(21)17(13(3)18(15)20)14-7-5-4-6-8-14/h4-10H,1-3H3 | AKZYFRLQMHLXDK-UHFFFAOYSA-N | CC1=C(C)C=C2C(=O)C(=C(C)C(=O)C2=C1)C1=CC=CC=C1 | C19H16O2 | null | null | 2,6,7-trimethyl-3-phenyl-1,4-dihydronaphthalene-1,4-dione | null | null | null |
InChI=1S/C22H13Cl2FO3S/c1-29(27)15-6-2-12(3-7-15)22-20(13-4-9-17(23)18(24)10-13)21(26)16-8-5-14(25)11-19(16)28-22/h2-11H,1H3 | ALAABWRQOGQFFY-UHFFFAOYSA-N | CS(=O)C1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)F)C4=CC(=C(C=C4)Cl)Cl | C22H13Cl2FO3S | CS(=O)C1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)F)C4=CC(=C(C=C4)Cl)Cl | 3-(3,4-dichlorophenyl)-7-fluoro-2-(4-methylsulfinylphenyl)chromen-4-one | 3-(3,4-dichlorophenyl)-7-fluoro-2-(4-methanesulfinylphenyl)-4H-chromen-4-one | {"alternativeParents":["CHEMONTID:0001615","CHEMONTID:0000144","CHEMONTID:0004632","CHEMONTID:0002564","CHEMONTID:0000481","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0000491","CHEMONTID:0004140","CHEMONTID:0003130","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:000394... | {"de":1,"ep":2,"jp":1,"us":1} | null |
InChI=1S/C28H32N2O3/c1-20(31)24-13-14-27(29(18-24)16-22-9-5-3-6-10-22)26-15-25(21(2)32)19-30(28(26)33)17-23-11-7-4-8-12-23/h3-12,18-19,26-28,33H,13-17H2,1-2H3 | ALAACPGXYMEPBR-UHFFFAOYSA-N | CC(=O)C1=CN(CC2=CC=CC=C2)C(CC1)C1CC(=CN(CC2=CC=CC=C2)C1O)C(C)=O | C28H32N2O3 | CC(=O)C1=CN(CC2=CC=CC=C2)C(CC1)C1CC(=CN(CC2=CC=CC=C2)C1O)C(C)=O | null | 1-{5'-acetyl-1,1'-dibenzyl-2'-hydroxy-1H,1'H,2H,2'H,3H,3'H,4H,4'H-[2,3'-bipyridin]-5-yl}ethan-1-one | null | null | null |
InChI=1S/C21H18F3N5O2S/c22-21(23,24)11-13-5-7-14(8-6-13)15-9-10-28-12-25-27-19(28)18(15)20(32)26-16-3-1-2-4-17(16)29(30)31/h1-8,12,15,18H,9-11H2,(H,26,32) | ALACWYBRIUMURB-UHFFFAOYSA-N | FC(F)(F)CC1=CC=C(C=C1)C1CCN2C=NN=C2C1C(=S)NC1=C(C=CC=C1)[N](=O)=O | C21H18F3N5O2S | null | null | N-(2-nitrophenyl)-7-[4-(2,2,2-trifluoroethyl)phenyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-8-carbothioamide | null | null | null |
InChI=1S/C22H37NO3/c1-7-16(4)14-12-10-11-13-15-20-17(5)21(26-22(24)25-6)18(8-2)19(9-3)23-20/h16H,7-15H2,1-6H3 | ALAFYZFQSYDIRY-UHFFFAOYSA-N | CCC(C)CCCCCCC1=NC(CC)=C(CC)C(OC(=O)OC)=C1C | C22H37NO3 | null | null | 2,3-diethyl-5-methyl-6-(7-methylnonyl)pyridin-4-yl methyl carbonate | null | null | null |
InChI=1S/C10H8N2O3/c1-6(13)12-9-7(5-11-12)3-2-4-8(9)10(14)15/h2-5H,1H3,(H,14,15) | ALAGKFZASGDYEK-UHFFFAOYSA-N | CC(=O)N1C2=C(C=CC=C2C(=O)O)C=N1 | C10H8N2O3 | CC(=O)N1C2=C(C=CC=C2C(=O)O)C=N1 | 1-acetylindazole-7-carboxylic acid | 1-acetyl-1H-indazole-7-carboxylic acid | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002448","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0003922","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Benzopyrazole","Indazole","Benzenoid","Azole","Pyrazole"... | null | null |
InChI=1S/C22H38O2/c1-15(16-6-4-7-17(10-16)20-13-23-20)12-22(2,3)19-9-5-8-18(11-19)21-14-24-21/h15-21H,4-14H2,1-3H3 | ALAGSFONDKPCNO-UHFFFAOYSA-N | CC(CC(C)(C)C1CCCC(C1)C1CO1)C1CCCC(C1)C1CO1 | C22H38O2 | null | null | 2-(3-{2-methyl-4-[3-(oxiran-2-yl)cyclohexyl]pentan-2-yl}cyclohexyl)oxirane | null | null | null |
InChI=1S/C23H32N8OS.ClH/c1-30-11-3-4-17(30)9-10-24-20-19-21(28-29-22(19)33-2)27-23(26-20)25-16-5-7-18(8-6-16)31-12-14-32-15-13-31;/h5-8,17H,3-4,9-15H2,1-2H3,(H3,24,25,26,27,28,29);1H | ALAGYEBKWAFLHH-UHFFFAOYSA-N | Cl.CSC1=NNC2=NC(NC3=CC=C(C=C3)N3CCOCC3)=NC(NCCC3CCCN3C)=C12 | C23H33ClN8OS | null | null | N4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(methylsulfanyl)-N6-[4-(morpholin-4-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine hydrochloride | null | null | null |
InChI=1S/C23H21Cl2F2N5O2/c1-12(28-23(33)15-11-32(2)30-20(15)22(26)27)8-14-9-16(24)19(21(25)29-14)17-10-18(34-31-17)13-6-4-3-5-7-13/h3-7,9,11-12,18,22H,8,10H2,1-2H3,(H,28,33) | ALAITEJJTHVWJO-UHFFFAOYSA-N | CC(CC1=NC(Cl)=C(C2=NOC(C2)C2=CC=CC=C2)C(Cl)=C1)NC(=O)C1=CN(C)N=C1C(F)F | C23H21Cl2F2N5O2 | null | null | N-{1-[4,6-dichloro-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)pyridin-2-yl]propan-2-yl}-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide | null | null | null |
InChI=1S/C25H24N4O2S/c1-17-7-8-24(18(2)13-17)32(30,31)29-12-10-22-20(16-29)9-11-26-25(22)28-21-14-19-5-3-4-6-23(19)27-15-21/h3-9,11,13-15H,10,12,16H2,1-2H3,(H,26,28) | ALAIWNSOIASITO-UHFFFAOYSA-N | CC1=CC(=C(C=C1)S(=O)(=O)N2CCC3=C(C2)C=CN=C3NC4=CC5=CC=CC=C5N=C4)C | C25H24N4O2S | CC1=CC(=C(C=C1)S(=O)(=O)N2CCC3=C(C2)C=CN=C3NC4=CC5=CC=CC=C5N=C4)C | 6-(2,4-dimethylphenyl)sulfonyl-N-quinolin-3-yl-7,8-dihydro-5H-2,6-naphthyridin-1-amine | 6-(2,4-dimethylbenzenesulfonyl)-N-(quinolin-3-yl)-5,6,7,8-tetrahydro-2,6-naphthyridin-1-amine | null | {"wo":1} | null |
InChI=1S/C25H34O7/c1-13(26)19-11-21(29)25(30)18-7-6-16-10-17(31-14(2)27)8-9-23(16,4)20(18)12-22(24(19,25)5)32-15(3)28/h6,17-20,22,30H,7-12H2,1-5H3/t17-,18+,19+,20-,22+,23-,24-,25+/m0/s1 | ALALBVUUFRFIAM-WDHSSXQMSA-N | [H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])C[C@@H](OC(C)=O)[C@]1(C)[C@H](CC(=O)[C@]21O)C(C)=O)OC(C)=O | C25H34O7 | [H]C12CC=C3CC(CCC3(C)C1([H])CC(OC(C)=O)C1(C)C(CC(=O)C21O)C(C)=O)OC(C)=O | null | (1S,3aS,3bR,7S,9aR,9bS,11R,11aS)-1-acetyl-7-(acetyloxy)-3a-hydroxy-9a,11a-dimethyl-3-oxo-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-11-yl acetate | null | null | null |
InChI=1S/C56H35N3O2/c1-5-17-36(18-6-1)53-57-54(37-19-7-2-8-20-37)59-55(58-53)51-44-33-38(29-30-40(44)34-45-43-25-13-15-27-48(43)61-52(45)51)39-31-32-50-47(35-39)56(41-21-9-3-10-22-41,42-23-11-4-12-24-42)46-26-14-16-28-49(46)60-50/h1-35H | ALALRIJKEPDEKY-UHFFFAOYSA-N | O1C2=CC=CC=C2C2=CC3=CC=C(C=C3C(=C12)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C2OC3=CC=CC=C3C(C3=CC=CC=C3)(C3=CC=CC=C3)C2=C1 | C56H35N3O2 | O1C2=CC=CC=C2C2=CC3=CC=C(C=C3C(=C12)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C2OC3=CC=CC=C3C(C3=CC=CC=C3)(C3=CC=CC=C3)C2=C1 | null | 2-[5-(9,9-diphenyl-9H-xanthen-2-yl)-17-oxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-2-yl]-4,6-diphenyl-1,3,5-triazine | null | null | null |
InChI=1S/C32H38F3N3O2S/c1-19(2)30(32(39)40)38-17-24(27(18-38)22-5-4-6-25(33)13-22)16-37-11-9-21(10-12-37)31-20(3)36-29(41-31)14-23-7-8-26(34)15-28(23)35/h4-8,13,15,19,21,24,27,30H,9-12,14,16-18H2,1-3H3,(H,39,40)/t24-,27+,30+/m0/s1 | ALAMLMRTBRMHFN-FHFHAPQWSA-N | CC(C)[C@@H](N1C[C@H](CN2CCC(CC2)C2=C(C)N=C(CC3=C(F)C=C(F)C=C3)S2)[C@H](C1)C1=CC(F)=CC=C1)C(O)=O | C32H38F3N3O2S | CC(C)C(N1CC(CN2CCC(CC2)C2=C(C)N=C(CC3=C(F)C=C(F)C=C3)S2)C(C1)C1=CC(F)=CC=C1)C(O)=O | null | (2R)-2-[(3S,4S)-3-[(4-{2-[(2,4-difluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl}piperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid | null | null | null |
InChI=1S/C37H42FN5O6/c1-37(2,3)49-36(45)42-12-10-41(11-13-42)30-9-8-25-19-32(30)47-16-6-14-46-23-26-17-24(22-44)18-28(38)34(26)29-20-27-31(21-39-29)43(40-35(25)27)33-7-4-5-15-48-33/h8-9,17-22,33H,4-7,10-16,23H2,1-3H3 | ALAVLERXKVUOBP-UHFFFAOYSA-N | CC(C)(C)OC(=O)N1CCN(CC1)C1=CC=C2C=C1OCCCOCC1=CC(C=O)=CC(F)=C1C1=NC=C3N(N=C2C3=C1)C1CCCCO1 | C37H42FN5O6 | CC(C)(C)OC(=O)N1CCN(CC1)C1=CC=C2C=C1OCCCOCC1=CC(C=O)=CC(F)=C1C1=NC=C3N(N=C2C3=C1)C1CCCCO1 | null | tert-butyl 4-[17-fluoro-15-formyl-23-(oxan-2-yl)-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.1²,⁶.0¹³,¹⁸.0²²,²⁵]heptacosa-1(24),2,4,6(27),13,15,17,19,21,25-decaen-5-yl]piperazine-1-carboxylate | null | null | null |
InChI=1S/C23H25ClN2O5/c1-31-23(30)19(9-5-6-14-25-20(27)15-24)26-22(29)18-12-10-17(11-13-18)21(28)16-7-3-2-4-8-16/h2-4,7-8,10-13,19H,5-6,9,14-15H2,1H3,(H,25,27)(H,26,29)/t19-/m0/s1 | ALAWILGUJFBBMN-IBGZPJMESA-N | COC(=O)[C@H](CCCCNC(=O)CCl)NC(=O)C1=CC=C(C=C1)C(=O)C1=CC=CC=C1 | C23H25ClN2O5 | null | null | methyl (2S)-2-[(4-benzoylphenyl)formamido]-6-(2-chloroacetamido)hexanoate | null | null | null |
InChI=1S/C19H17NO5/c1-10(2)24-13-6-4-12(5-7-13)20-15-9-16(22)14-8-17(11(3)21)25-19(14)18(15)23/h4-10,20H,1-3H3 | ALAXCNBOTDSHSO-UHFFFAOYSA-N | CC(C)OC1=CC=C(C=C1)NC2=CC(=O)C3=C(C2=O)OC(=C3)C(=O)C | C19H17NO5 | CC(=O)c1cc2c(o1)C(=O)C(Nc1ccc(OC(C)C)cc1)=CC2=O | 2-acetyl-6-(4-propan-2-yloxyanilino)-1-benzofuran-4,7-dione | 2-acetyl-6-{[4-(propan-2-yloxy)phenyl]amino}-4,7-dihydro-1-benzofuran-4,7-dione | null | null | null |
InChI=1S/C22H26N6O3S/c1-16-6-5-7-17(14-16)19-15-21(25-24-19)23-22(29)28-12-10-27(11-13-28)20-9-4-3-8-18(20)26-32(2,30)31/h3-9,14-15,26H,10-13H2,1-2H3,(H2,23,24,25,29) | ALAYNMWBXWBKRH-UHFFFAOYSA-N | CC1=CC=CC(=C1)C1=NNC(NC(=O)N2CCN(CC2)C2=C(N[S](C)(=O)=O)C=CC=C2)=C1 | C22H26N6O3S | null | null | 4-(2-methanesulfonamidophenyl)-N-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperazine-1-carboxamide | null | null | null |
InChI=1S/C19H22N6O5S/c20-17(21)12-4-6-14(7-5-12)31(29,30)24-10-16(26)25-15(19(27)28)9-11-2-1-3-13(8-11)18(22)23/h1-8,15,24H,9-10H2,(H3,20,21)(H3,22,23)(H,25,26)(H,27,28)/t15-/m0/s1 | ALBBEOUDFZPYNJ-HNNXBMFYSA-N | NC(=N)C1=CC=C(C=C1)[S](=O)(=O)NCC(=O)N[C@@H](CC1=CC(=CC=C1)C(N)=N)C(O)=O | C19H22N6O5S | null | null | (2S)-2-[2-(4-carbamimidoylbenzenesulfonamido)acetamido]-3-(3-carbamimidoylphenyl)propanoic acid | null | null | null |
InChI=1S/C8H9N3/c1-9-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,9,10,11) | ALBBQFWHUCTZFM-UHFFFAOYSA-N | CNC1=NC2=CC=CC=C2N1 | C8H9N3 | CNC1=NC2=CC=CC=C2N1 | N-methyl-1H-benzimidazol-2-amine | N-methyl-1H-1,3-benzodiazol-2-amine | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002458","CHEMONTID:0002448","CHEMONTID:0001225","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0004150"],"substituents":["Benzimidazole","Secondary aliphatic/aromatic amine","Benzenoid","Aminoimidazole","Heteroaromatic compound","Imidazol... | {"de":5,"no":9,"ch":2,"jp":11,"wo":21,"cn":11,"ep":26,"gb":4,"ca":12,"nl":1,"us":38} | null |
InChI=1S/C23H18ClF4N5OS/c1-12-7-8-20(24)29-21(12)14-10-16(23(26,27)28)19(9-13(14)2)35-11-15-17(25)5-4-6-18(15)33-22(34)32(3)30-31-33/h4-10H,11H2,1-3H3 | ALBCFAPKHNAMIS-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(CSC2=C(C=C(C(C)=C2)C2=C(C)C=CC(Cl)=N2)C(F)(F)F)C(F)=CC=C1 | C23H18ClF4N5OS | null | null | 1-[2-({[4-(6-chloro-3-methylpyridin-2-yl)-5-methyl-2-(trifluoromethyl)phenyl]sulfanyl}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C19H8BrF5N2O/c1-2-9-5-10(6-14(16(9)20)19(23,24)25)17-13(8-26-27-17)18(28)12-4-3-11(21)7-15(12)22/h1,3-8H,(H,26,27) | ALBDWLURSPJESY-UHFFFAOYSA-N | FC1=CC(F)=C(C=C1)C(=O)C1=CNN=C1C1=CC(=C(Br)C(=C1)C#C)C(F)(F)F | C19H8BrF5N2O | null | null | 3-[4-bromo-3-ethynyl-5-(trifluoromethyl)phenyl]-4-(2,4-difluorobenzoyl)-1H-pyrazole | null | null | null |
InChI=1S/C23H26BrF3N2O4S/c1-6-9-16-17(13-10-8-11-15(23(25,26)27)14(13)12-22(16,3)4)18-19(33-34(5,31)32)20(24)28-29(7-2)21(18)30/h8,10-11H,6-7,9,12H2,1-5H3 | ALBITDDFBDCFRB-UHFFFAOYSA-N | CCCC1=C(C2=CC=CC(=C2CC1(C)C)C(F)(F)F)C1=C(O[S](C)(=O)=O)C(Br)=NN(CC)C1=O | C23H26BrF3N2O4S | null | null | 3-bromo-5-[3,3-dimethyl-2-propyl-5-(trifluoromethyl)-3,4-dihydronaphthalen-1-yl]-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate | null | null | null |
InChI=1S/C16H18Cl2N6O.2ClH/c17-12-3-1-2-11(13(12)18)14-15(19)20-16(22-21-14)24-5-4-23-6-7-25-9-10(23)8-24;;/h1-3,10H,4-9H2,(H2,19,20,22);2*1H/t10-;;/m0../s1 | ALBPEGZUVMQDPV-XRIOVQLTSA-N | [H][C@]12COCCN1CCN(C2)C1=NN=C(C(N)=N1)C1=C(Cl)C(Cl)=CC=C1.Cl.Cl | C16H20Cl4N6O | null | null | 3-[(9aS)-octahydropyrazino[2,1-c][1,4]oxazin-8-yl]-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-amine dihydrochloride | null | null | null |
InChI=1S/C19H15BrF4N2O4S/c1-8-6-9-4-5-10(21)7-11(9)12(15(8)31-19(22,23)24)13-14(30-18(28)29-3)16(20)25-26(2)17(13)27/h4-5,7-8H,6H2,1-3H3 | ALBRZVAHJOPIKQ-UHFFFAOYSA-N | COC(=O)OC1=C(C(=O)N(C)N=C1Br)C1=C(SC(F)(F)F)C(C)CC2=CC=C(F)C=C12 | C19H15BrF4N2O4S | null | null | 3-bromo-5-{7-fluoro-3-methyl-2-[(trifluoromethyl)sulfanyl]-3,4-dihydronaphthalen-1-yl}-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate | null | null | null |
InChI=1S/C17H21NO2/c1-12(2)11-14(15-9-6-10-20-15)16(17(18)19)13-7-4-3-5-8-13/h3-10,12,14,16H,11H2,1-2H3,(H2,18,19) | ALBSYPHEMFLMOX-UHFFFAOYSA-N | CC(C)CC(C(C(N)=O)C1=CC=CC=C1)C1=CC=CO1 | C17H21NO2 | null | null | 3-(furan-2-yl)-5-methyl-2-phenylhexanamide | null | null | null |
InChI=1S/C17H12F3IN2/c1-9-4-3-5-11(6-9)23-10(2)22-17(21)16(23)12-7-14(19)15(20)8-13(12)18/h3-8H,1-2H3 | ALBYMAMUAWDODQ-UHFFFAOYSA-N | CC1=NC(I)=C(N1C1=CC(C)=CC=C1)C1=C(F)C=C(F)C(F)=C1 | C17H12F3IN2 | null | null | 4-iodo-2-methyl-1-(3-methylphenyl)-5-(2,4,5-trifluorophenyl)-1H-imidazole | null | null | null |
InChI=1S/C21H12BrF6IN4O3/c1-32-19(34)33(31-30-32)15-4-2-3-14(22)12(15)9-35-16-6-5-10(7-13(16)20(23,24)25)11-8-17(29)36-18(11)21(26,27)28/h2-8H,9H2,1H3 | ALBYSDKXAWRUSI-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(OC(I)=C2)C(F)(F)F)C(F)(F)F)C(Br)=CC=C1 | C21H12BrF6IN4O3 | null | null | 1-[3-bromo-2-({4-[5-iodo-2-(trifluoromethyl)furan-3-yl]-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C26H23F3N6O4S/c1-5-40(38,39)23-21(35-15(2)20-14-18(26(27,28)29)10-12-33(20)25(35)37)31-24-30-19(11-13-34(23)24)16-6-8-17(9-7-16)22(36)32(3)4/h6-14H,5H2,1-4H3 | ALCAAINEVJSZHV-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2N=C(C=CN12)C1=CC=C(C=C1)C(=O)N(C)C)N1C(C)=C2C=C(C=CN2C1=O)C(F)(F)F | C26H23F3N6O4S | CCS(=O)(=O)C1=C(N=C2N=C(C=CN12)C1=CC=C(C=C1)C(=O)N(C)C)N1C(C)=C2C=C(C=CN2C1=O)C(F)(F)F | null | 4-[3-(ethanesulfonyl)-2-[1-methyl-3-oxo-7-(trifluoromethyl)-2H,3H-imidazo[1,5-a]pyridin-2-yl]imidazo[1,2-a]pyrimidin-7-yl]-N,N-dimethylbenzamide | null | null | null |
InChI=1S/C18H20O4/c1-13(19)21-17-10-6-9-16(18(17)22-14(2)20)12-11-15-7-4-3-5-8-15/h3-5,7-8,16-18H,6,9-10H2,1-2H3 | ALCADLFFZHJMSY-UHFFFAOYSA-N | CC(=O)OC1CCCC(C#CC2=CC=CC=C2)C1OC(C)=O | C18H20O4 | null | null | 2-(acetyloxy)-6-(2-phenylethynyl)cyclohexyl acetate | null | null | null |
InChI=1S/C28H30ClN7O2/c1-19(2)31-16-27(37)33(3)23-8-7-20-9-11-35(25(20)15-23)28(38)26-14-22(17-34-12-10-30-18-34)32-36(26)24-6-4-5-21(29)13-24/h4-8,10,12-15,18-19,31H,9,11,16-17H2,1-3H3 | ALCDRZMWXMCEQD-UHFFFAOYSA-N | CC(C)NCC(=O)N(C)C1=CC=C2CCN(C(=O)C3=CC(CN4C=CN=C4)=NN3C3=CC(Cl)=CC=C3)C2=C1 | C28H30ClN7O2 | null | null | N-{1-[1-(3-chlorophenyl)-3-[(1H-imidazol-1-yl)methyl]-1H-pyrazole-5-carbonyl]-2,3-dihydro-1H-indol-6-yl}-N-methyl-2-[(propan-2-yl)amino]acetamide | null | null | null |
InChI=1S/C9H14N2O5/c1-15-8(13)10-5-3-4-6(7(5)12)11(10)9(14)16-2/h5-7,12H,3-4H2,1-2H3/t5-,6+,7+ | ALCDUHZYZGZCDU-ZMONIFLSSA-N | [H][C@]12CC[C@]([H])([C@@H]1O)N(N2C(=O)OC)C(=O)OC | C9H14N2O5 | [H]C12CCC([H])(C1O)N(N2C(=O)OC)C(=O)OC | null | 2,3-dimethyl (1R,4S,7R)-7-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate | null | null | null |
InChI=1S/C24H30N2O3S/c1-19-23(18-30-17-16-28-21-8-5-4-6-9-21)29-24(25-19)20-10-12-22(13-11-20)27-15-7-14-26(2)3/h4-6,8-13H,7,14-18H2,1-3H3 | ALCGUFFJDXVJHT-UHFFFAOYSA-N | CN(C)CCCOC1=CC=C(C=C1)C1=NC(C)=C(CSCCOC2=CC=CC=C2)O1 | C24H30N2O3S | CC1=C(OC(=N1)C2=CC=C(C=C2)OCCCN(C)C)CSCCOC3=CC=CC=C3 | N,N-dimethyl-3-[4-[4-methyl-5-(2-phenoxyethylsulfanylmethyl)-1,3-oxazol-2-yl]phenoxy]propan-1-amine | dimethyl({3-[4-(4-methyl-5-{[(2-phenoxyethyl)sulfanyl]methyl}-1,3-oxazol-2-yl)phenoxy]propyl})amine | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0002641","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0003862","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0004150"],"substituents":["Phenyl-1,3-oxazo... | {"wo":1,"us":2} | null |
InChI=1S/C33H51NO8/c1-18-21-10-13-32(6)28(31(21,5)12-11-23(18)36)24(37)16-22-27(25(42-19(2)35)17-33(22,32)7)20(29(39)41-15-14-34)8-9-26(38)30(3,4)40/h18,21-26,28,36-38,40H,8-13,15-17H2,1-7H3/b27-20-/t18-,21-,22-,23+,24+,25-,26?,28-,31-,32-,33-/m0/s1 | ALCIRKLOHCDQIE-FQJRCBCNSA-N | [H][C@@]12C[C@@H](O)[C@@]3([H])[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@]4([H])CC[C@]3(C)[C@@]1(C)C[C@H](OC(C)=O)\C2=C(\CCC(O)C(C)(C)O)C(=O)OCC#N | C33H51NO8 | [H]C12CC(O)C3([H])C4(C)CCC(O)C(C)C4([H])CCC3(C)C1(C)CC(OC(C)=O)C2=C(CCC(O)C(C)(C)O)C(=O)OCC#N | null | cyanomethyl 2-[(1Z,2S,3aS,3bS,5aS,6S,7R,9aS,9bS,10R,11aR)-2-(acetyloxy)-7,10-dihydroxy-3a,3b,6,9a-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-ylidene]-5,6-dihydroxy-6-methylheptanoate | null | null | null |
InChI=1S/C13H16N4OS/c1-17(13(14)19-3)16-8-9-7-15-12-5-4-10(18-2)6-11(9)12/h4-8,14-15H,1-3H3/b14-13?,16-8+ | ALCKQBMXIDCTLZ-UAKDMAGSSA-N | COC1=CC=C2NC=C(\C=N\N(C)C(=N)SC)C2=C1 | C13H16N4OS | null | null | (E)-[(5-methoxy-1H-indol-3-yl)methylidene]({methyl[(methylsulfanyl)methanimidoyl]amino})amine | null | null | null |
InChI=1S/C20H17NO5/c1-4-11-7-10(2)8-13(25-3)14(11)16-18(22)15-12-5-6-20(26-12,9-21-24)17(15)19(16)23/h1,5-9,12,15,17,23-24H,2-3H3 | ALCNFYUBTMITKA-UHFFFAOYSA-N | COC1=CC(C)=CC(C#C)=C1C1=C(O)C2C(C3OC2(C=NO)C=C3)C1=O | C20H17NO5 | null | null | 4-(2-ethynyl-6-methoxy-4-methylphenyl)-5-hydroxy-7-[(hydroxyimino)methyl]-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one | null | null | null |
InChI=1S/C18H20F3N3O4/c1-3-25-14-10-22-9-13(16-26-5-4-6-27-16)15(14)11(2)12-7-23-17(24-8-12)28-18(19,20)21/h7-11,16H,3-6H2,1-2H3 | ALCPAISVCIKJFO-UHFFFAOYSA-N | CCOC1=C(C(C)C2=CN=C(OC(F)(F)F)N=C2)C(=CN=C1)C1OCCCO1 | C18H20F3N3O4 | CCOC1=C(C(C)C2=CN=C(OC(F)(F)F)N=C2)C(=CN=C1)C1OCCCO1 | null | 5-{1-[3-(1,3-dioxan-2-yl)-5-ethoxypyridin-4-yl]ethyl}-2-(trifluoromethoxy)pyrimidine | null | null | null |
InChI=1S/C16H16ClN5O6/c1-9(14(23)26-2)28-13-10(8-18)7-11(17)12(19-13)22-15(24)20-3-5-27-6-4-21(20)16(22)25/h7,9H,3-6H2,1-2H3 | ALCQMCCAKRFTNK-UHFFFAOYSA-N | COC(=O)C(C)OC1=NC(N2C(=O)N3CCOCCN3C2=O)=C(Cl)C=C1C#N | C16H16ClN5O6 | null | null | methyl 2-[(5-chloro-3-cyano-6-{1,3-dioxo-hexahydro-1H-[1,2,4]triazolo[1,2-d][1,4,5]oxadiazepin-2-yl}pyridin-2-yl)oxy]propanoate | null | null | null |
InChI=1S/C11H17F3N6O/c12-11(13,14)7-17-10(16)18-9-4-6-20(19-9)5-2-1-3-8(15)21/h4,6H,1-3,5,7H2,(H2,15,21)(H3,16,17,18,19) | ALCSGJCIESECFD-UHFFFAOYSA-N | C1=CN(N=C1NC(=NCC(F)(F)F)N)CCCCC(=O)N | C11H17F3N6O | NC(=O)CCCCn1ccc(/N=C(\N)NCC(F)(F)F)n1 | 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanamide | 5-{3-[N'-(2,2,2-trifluoroethyl)carbamimidamido]-1H-pyrazol-1-yl}pentanamide | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0001164","CHEMONTID:0002484","CHEMONTID:0003152","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0000117","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents":["Imidolactam","Az... | {"de":2,"fi":3,"jp":2,"wo":4,"cn":1,"ep":10,"ca":5,"us":11} | null |
InChI=1S/C15H14N2O2S/c1-20-14-7-4-12(5-8-14)11-16-17-15(18)9-6-13-3-2-10-19-13/h2-11H,1H3,(H,17,18)/b9-6+,16-11+ | ALCWGGYLDWMUPX-KCJIIOMUSA-N | CSC1=CC=C(\C=N\NC(=O)\C=C\C2=CC=CO2)C=C1 | C15H14N2O2S | null | null | (2E)-3-(furan-2-yl)-N'-[(1E)-[4-(methylsulfanyl)phenyl]methylidene]prop-2-enehydrazide | null | null | null |
InChI=1S/C21H25ClN6O2/c1-14(12-24-15(2)13-29)25-20-10-16(7-9-28(20)30)19-6-8-23-21(27-19)26-18-5-3-4-17(22)11-18/h3-11,14-15,24-25,29H,12-13H2,1-2H3,(H,23,26,27) | ALCXTAQFYYTVIX-UHFFFAOYSA-N | CC(CO)NCC(C)NC1=CC(=CC=[N]1=O)C1=NC(NC2=CC(Cl)=CC=C2)=NC=C1 | C21H25ClN6O2 | null | null | 4-{2-[(3-chlorophenyl)amino]pyrimidin-4-yl}-2-({1-[(1-hydroxypropan-2-yl)amino]propan-2-yl}amino)-1λ⁵-pyridin-1-one | null | null | null |
InChI=1S/C36H32F5N5O2/c1-3-23-27(37)9-4-18-12-22(47)13-24(29(18)23)30-28(38)14-25-32(31(30)39)43-35(44-34(25)45-15-19-5-6-20(16-45)42-19)48-17-36(2)26(33(40)41)10-11-46(36)21-7-8-21/h1,4,9,12-14,19-21,42,47H,5-8,10-11,15-17H2,2H3 | ALCYNQLALNZTAI-UHFFFAOYSA-N | CC1(COC2=NC3=C(C=C(F)C(=C3F)C3=CC(O)=CC4=C3C(C#C)=C(F)C=C4)C(=N2)N2CC3CCC(C2)N3)N(CCC1=C(F)F)C1CC1 | C36H32F5N5O2 | null | null | 4-(2-{[1-cyclopropyl-3-(difluoromethylidene)-2-methylpyrrolidin-2-yl]methoxy}-4-{3,8-diazabicyclo[3.2.1]octan-3-yl}-6,8-difluoroquinazolin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol | null | null | null |
InChI=1S/C18H20F2N6O3/c1-4-13(15(25-29-17(19)20)16-21-9-10-22-16)24-23-11-12-7-5-6-8-14(12)26(2)18(27)28-3/h5-11,17H,4H2,1-3H3,(H,21,22)/b23-11+,24-13+,25-15- | ALDAGCZVFNMVSF-ILOKIMPISA-N | CC/C(=N\N=C\C1=C(C=CC=C1)N(C)C(=O)OC)/C(=N/OC(F)F)/C1=NC=CN1 | C18H20F2N6O3 | null | null | methyl N-{2-[(1E)-[(E)-2-[(1Z)-1-[(difluoromethoxy)imino]-1-(1H-imidazol-2-yl)butan-2-ylidene]hydrazin-1-ylidene]methyl]phenyl}-N-methylcarbamate | null | null | null |
InChI=1S/C9H5BrF2N2/c10-4-5-8(12)6(11)3-7-9(5)14-2-1-13-7/h1-3H,4H2 | ALDBBXSOWPHMSZ-UHFFFAOYSA-N | C1=CN=C2C(=N1)C=C(C(=C2CBr)F)F | C9H5BrF2N2 | C1=CN=C2C(=N1)C=C(C(=C2CBr)F)F | 5-(bromomethyl)-6,7-difluoroquinoxaline | 5-(bromomethyl)-6,7-difluoroquinoxaline | null | null | null |
InChI=1S/C22H27Cl3N4O4/c1-5-9-33-28-16(6-2)20(29-32-7-3)19-18(21(24)26-27-22(19)25)17-13(4)11-14(12-15(17)23)31-10-8-30/h11-12,30H,5-10H2,1-4H3 | ALDBUBSZHHCSJU-UHFFFAOYSA-N | CCCON=C(CC)C(=NOCC)C1=C(Cl)N=NC(Cl)=C1C1=C(C)C=C(OCCO)C=C1Cl | C22H27Cl3N4O4 | null | null | 2-{3-chloro-4-[3,6-dichloro-5-(6-ethyl-3,8-dioxa-4,7-diazaundeca-4,6-dien-5-yl)pyridazin-4-yl]-5-methylphenoxy}ethan-1-ol | null | null | null |
InChI=1S/C24H31N5O4S/c1-15-24(34)29-12-6-10-19(29)22(32)27-17(13-16-7-3-2-4-8-16)23(33)28-11-5-9-18(28)21(31)25-14-20(30)26-15/h2-4,7-8,15,17-19H,5-6,9-14H2,1H3,(H,25,31)(H,26,30)(H,27,32)/t15-,17-,18+,19+/m1/s1 | ALDFDCFJNIBBSJ-YSHGAJCASA-N | [H][C@@]12CCCN1C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@]1([H])CCCN1C(=S)[C@@H](C)NC(=O)CNC2=O | C24H31N5O4S | null | null | (3R,6S,12R,18S)-3-benzyl-12-methyl-11-sulfanylidene-1,4,10,13,16-pentaazatricyclo[16.3.0.0⁶,¹⁰]henicosane-2,5,14,17-tetrone | null | null | null |
InChI=1S/C19H17F6N5O4S/c1-3-35(32,33)12-5-6-13(29-8-4-7-26-29)28-16(12)30-11(2)27-14(9-15(30)31)34-10-18(21,22)17(20)19(23,24)25/h4-9,17H,3,10H2,1-2H3 | ALDFJRNGOLEMOZ-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C(C=C1)N1C=CC=N1)N1C(C)=NC(OCC(F)(F)C(F)C(F)(F)F)=CC1=O | C19H17F6N5O4S | null | null | 3-[3-(ethanesulfonyl)-6-(1H-pyrazol-1-yl)pyridin-2-yl]-6-(2,2,3,4,4,4-hexafluorobutoxy)-2-methyl-3,4-dihydropyrimidin-4-one | null | null | null |
InChI=1S/C21H19Cl4N5O5P2/c1-3-35-17(31)11-29-18(21(36(22)23)37(24)25)15-9-12(2)7-8-16(15)26-20(32)19(29)28-27-13-5-4-6-14(10-13)30(33)34/h4-10,19H,3,11H2,1-2H3,(H,26,32)/t19-/m1/s1 | ALDLDMZKTNQETP-LJQANCHMSA-N | CCOC(=O)CN1[C@@H](N=NC2=CC(=CC=C2)[N](=O)=O)C(=O)NC2=CC=C(C)C=C2C1=C(P(Cl)Cl)P(Cl)Cl | C21H19Cl4N5O5P2 | CCOC(=O)CN1C(N=NC2=CC(=CC=C2)N(=O)=O)C(=O)NC2=CC=C(C)C=C2C1=C(P(Cl)Cl)P(Cl)Cl | null | ethyl 2-[(3S)-5-[bis(dichlorophosphanyl)methylidene]-7-methyl-3-[2-(3-nitrophenyl)diazen-1-yl]-2-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-yl]acetate | null | null | null |
InChI=1S/C18H14ClF2N3O3S/c1-10(19)4-5-28-18(9-22)6-12-14(26-17-23-7-11(20)8-24-17)3-2-13(21)15(12)16(25)27-18/h2-3,7-8,10H,4-6H2,1H3 | ALDLDVLMEWLOGV-UHFFFAOYSA-N | CC(Cl)CCSC1(CC2=C(OC3=NC=C(F)C=N3)C=CC(F)=C2C(=O)O1)C#N | C18H14ClF2N3O3S | null | null | 3-[(3-chlorobutyl)sulfanyl]-8-fluoro-5-[(5-fluoropyrimidin-2-yl)oxy]-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carbonitrile | null | null | null |
InChI=1S/C19H17ClFN3O5S/c1-26-14-6-10(7-15(27-2)17(14)28-3)18-23-24-19(29-18)30-9-16(25)22-11-4-5-13(21)12(20)8-11/h4-8H,9H2,1-3H3,(H,22,25) | ALDMSJVXSJROCI-UHFFFAOYSA-N | COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)SCC(=O)NC3=CC(=C(C=C3)F)Cl | C19H17ClFN3O5S | COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)SCC(=O)NC3=CC(=C(C=C3)F)Cl | N-(3-chloro-4-fluorophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide | N-(3-chloro-4-fluorophenyl)-2-{[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide | {"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0003282","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0003863","CHEMONTID:0001100","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0002925","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0003260","CHEMONTID:000414... | null | null |
InChI=1S/C8H6N4O2/c9-8-11-6(13)4-2-1-3-10-5(4)7(14)12-8/h1-3H,(H3,9,11,12,13,14) | ALDPMARDSFRCFR-UHFFFAOYSA-N | C1=CC2=C(C(=O)NC(=NC2=O)N)N=C1 | C8H6N4O2 | C1=CC2=C(C(=O)NC(=NC2=O)N)N=C1 | 7-amino-8H-pyrido[2,3-e][1,3]diazepine-5,9-dione | 7-amino-5H,6H,9H-pyrido[2,3-e][1,3]diazepine-5,9-dione | null | null | null |
InChI=1S/C120H190N32O36S/c1-17-60(11)94(148-117(185)97(64(15)155)149-99(167)69(122)27-23-42-128-120(126)127)114(182)132-62(13)98(166)143-81(55-153)118(186)152-44-25-31-83(152)109(177)136-71(29-21-22-41-121)100(168)131-54-88(161)151-43-24-30-82(151)110(178)146-93(59(9)10)113(181)147-95(61(12)18-2)115(183)137-73(37-39-85... | ALDRONDMTLJCFM-OINVCPFISA-N | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[... | C120H190N32O36S | null | null | (3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-{2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-hydroxybutanamido]-3-methylpentanamido]propanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}hexanamid... | null | null | null |
InChI=1S/C41H62N8O17S/c1-6-19(4)32(48-36(60)26(15-21-7-9-22(51)10-8-21)45-40(64)33(20(5)50)49-34(58)23(42)16-30(56)57)39(63)46-27(17-67)37(61)43-24(11-13-28(52)53)35(59)47-31(18(2)3)38(62)44-25(41(65)66)12-14-29(54)55/h7-10,18-20,23-27,31-33,50-51,67H,6,11-17,42H2,1-5H3,(H,43,61)(H,44,62)(H,45,64)(H,46,63)(H,47,59)(H,4... | ALDSCQMOCVQEAZ-LLWIOAJWSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(O)=O | C41H62N8O17S | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S,3S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-3-carboxypropanamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-sulfanylpropanamido]-4-carboxybutanamido]-3-methylbutanamido]pentanedioic acid | null | null | null |
InChI=1S/C23H30NO3/c1-18(2)21(19-11-7-5-8-12-19)24(25)22(3,20-13-9-6-10-14-20)17-23(4)26-15-16-27-23/h5-14,18,21H,15-17H2,1-4H3 | ALDUPOLBKJNYLG-UHFFFAOYSA-N | CC(C)C(N([O])C(C)(CC1(C)OCCO1)C1=CC=CC=C1)C1=CC=CC=C1 | C23H30NO3 | CC(C)C(C1=CC=CC=C1)N(C(C)(CC2(OCCO2)C)C3=CC=CC=C3)[O] | N-$l^{1}-oxidanyl-2-methyl-N-[1-(2-methyl-1,3-dioxolan-2-yl)-2-phenylpropan-2-yl]-1-phenylpropan-1-amine | {[1-(2-methyl-1,3-dioxolan-2-yl)-2-phenylpropan-2-yl](2-methyl-1-phenylpropyl)amino}oxidanyl | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004472","CHEMONTID:0001316","CHEMONTID:0004140","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0004150"],"substituents":["Phenylpropane","Ketal","Meta-dioxolane","Oxacycle","Organoheterocyclic compound","Acetal","Organic nitrogen compound","Organic oxygen co... | null | null |
InChI=1S/C20H21FN4O/c1-5-8-20(4)24-18(15-7-6-14(21)9-17(15)26-20)16-11-22-19-13(3)12(2)10-23-25(16)19/h6-7,9-11H,5,8H2,1-4H3 | ALDWQLDXHRNCON-UHFFFAOYSA-N | CCCC1(C)OC2=CC(F)=CC=C2C(=N1)C1=CN=C2N1N=CC(C)=C2C | C20H21FN4O | CCCC1(C)OC2=CC(F)=CC=C2C(=N1)C1=CN=C2N1N=CC(C)=C2C | null | 4-{7,8-dimethylimidazo[1,2-b]pyridazin-3-yl}-7-fluoro-2-methyl-2-propyl-2H-1,3-benzoxazine | null | null | null |
InChI=1S/C17H13F4N5O3S2/c1-30-4-5-31(28)13-11(17(19,20)21)3-2-10(12(13)18)14(27)24-16-26-25-15(29-16)9-6-22-8-23-7-9/h2-3,6-8H,4-5H2,1H3,(H,24,26,27) | ALDXLBVLTLOPGK-UHFFFAOYSA-N | CSCC[S](=O)C1=C(C=CC(C(=O)NC2=NN=C(O2)C2=CN=CN=C2)=C1F)C(F)(F)F | C17H13F4N5O3S2 | null | null | 2-fluoro-3-[2-(methylsulfanyl)ethanesulfinyl]-N-[5-(pyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide | null | null | null |
InChI=1S/C28H30N4O5/c1-5-35-28(33)32(34-4)26-15-11-10-14-24(26)20-29-30-21(3)27(31-36-6-2)37-25-18-16-23(17-19-25)22-12-8-7-9-13-22/h7-20H,5-6H2,1-4H3/b29-20+,30-21+,31-27- | ALEAIVXSKYKGRI-XWWUAWSDSA-N | CCO\N=C(/OC1=CC=C(C=C1)C1=CC=CC=C1)\C(\C)=N\N=C\C1=C(C=CC=C1)N(OC)C(=O)OCC | C28H30N4O5 | CCON=C(OC1=CC=C(C=C1)C1=CC=CC=C1)C(C)=NN=CC1=C(C=CC=C1)N(OC)C(=O)OCC | null | [1,1'-biphenyl]-4-yl (Z,2E)-N-ethoxy-2-[(E)-2-({2-[(ethoxycarbonyl)(methoxy)amino]phenyl}methylidene)hydrazin-1-ylidene]propanimidate | null | null | null |
InChI=1S/C21H19BrN4O3S/c1-13-20(30-3)11-19(29-13)14-7-9-15(10-8-14)28-12-16-17(22)5-4-6-18(16)26-21(27)25(2)23-24-26/h4-11H,12H2,1-3H3 | ALEHVXLDBNQBMU-UHFFFAOYSA-N | CSC1=C(C)OC(=C1)C1=CC=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1 | C21H19BrN4O3S | null | null | 1-[3-bromo-2-({4-[5-methyl-4-(methylsulfanyl)furan-2-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C28H48O2/c1-18(2)6-5-7-19(3)22-10-11-23-21-9-8-20-16-25(29)26-17-28(20,14-15-30-26)24(21)12-13-27(22,23)4/h18-26,29H,5-17H2,1-4H3 | ALEJCMXAACPURB-UHFFFAOYSA-N | CC(C)CCCC(C)C1CCC2C3CCC4CC(O)C5CC4(CCO5)C3CCC12C | C28H48O2 | null | null | 5-methyl-6-(6-methylheptan-2-yl)-17-oxapentacyclo[14.3.1.0¹,¹³.0²,¹⁰.0⁵,⁹]icosan-15-ol | null | null | null |
InChI=1S/C12H13F/c1-2-10-11-6-4-3-5-9(11)7-8-12(10)13/h3-6H,2,7-8H2,1H3 | ALEOOJYWBGPTIH-UHFFFAOYSA-N | CCC1=C(CCC2=CC=CC=C21)F | C12H13F | CCC1=C(CCC2=CC=CC=C21)F | 4-ethyl-3-fluoro-1,2-dihydronaphthalene | 4-ethyl-3-fluoro-1,2-dihydronaphthalene | null | null | null |
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