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/C20H20F6N2O3/c21-19(22,23)13-8-4-7-11-12(9-14(20(24,25)26)28-15(11)13)17(29)16(18(30)31)27-10-5-2-1-3-6-10/h4,7-10,16-17,27,29H,1-3,5-6H2,(H,30,31) | BAVNDZJGWANXCW-UHFFFAOYSA-N | OC(C(NC1CCCCC1)C(O)=O)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F | C20H20F6N2O3 | OC(C(NC1CCCCC1)C(O)=O)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F | null | 3-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(cyclohexylamino)-3-hydroxypropanoic acid | null | null | null |
InChI=1S/C8H7Cl2N3O/c1-4-6(9)12-8-5(3-14)2-11-13(8)7(4)10/h2,14H,3H2,1H3 | BAVOUSOIBQXSBP-UHFFFAOYSA-N | CC1=C(Cl)N2N=CC(CO)=C2N=C1Cl | C8H7Cl2N3O | CC1=C(N2C(=C(C=N2)CO)N=C1Cl)Cl | (5,7-dichloro-6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanol | {5,7-dichloro-6-methylpyrazolo[1,5-a]pyrimidin-3-yl}methanol | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001893","CHEMONTID:0001030","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0003073"],"substituents":["Pyrazolo[1,5-a]pyrimidine","Halopyrimidine","Aryl chlori... | {"no":1,"jp":2,"ep":3,"ca":1,"us":4} | null |
InChI=1S/C25H26ClN7O3/c1-2-22(34)30-20-5-3-4-6-21(20)31-24-19(26)15-27-25(32-24)29-18-9-7-17(8-10-18)28-23(35)16-33-11-13-36-14-12-33/h2-10,15H,1,11-14,16H2,(H,28,35)(H,30,34)(H2,27,29,31,32) | BAVPLHGWFQZVQT-UHFFFAOYSA-N | C=CC(=O)NC1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=CC=C(C=C3)NC(=O)CN4CCOCC4 | C25H26ClN7O3 | C=CC(=O)NC1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=CC=C(C=C3)NC(=O)CN4CCOCC4 | N-[2-[[5-chloro-2-[4-[(2-morpholin-4-ylacetyl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide | N-(2-{[5-chloro-2-({4-[2-(morpholin-4-yl)acetamido]phenyl}amino)pyrimidin-4-yl]amino}phenyl)prop-2-enamide | null | null | null |
InChI=1S/C23H20F3IN4O3S/c1-12-9-19(13(2)8-14(12)20-10-16(21(27)35-20)23(24,25)26)34-11-15-17(6-5-7-18(15)33-4)31-22(32)30(3)28-29-31/h5-10H,11H2,1-4H3 | BAVTZUHUXLDKPV-UHFFFAOYSA-N | COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C2=CC(=C(I)S2)C(F)(F)F)C(C)=C1 | C23H20F3IN4O3S | null | null | 1-[2-({4-[5-iodo-4-(trifluoromethyl)thiophen-2-yl]-2,5-dimethylphenoxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C39H71N11O13S2/c1-7-20(6)29(42)37(60)49-27(17-65)36(59)48-26(16-64)35(58)45-23(13-28(41)53)32(55)44-22(12-18(2)3)31(54)46-25(15-52)34(57)50-30(19(4)5)38(61)47-24(14-51)33(56)43-21(39(62)63)10-8-9-11-40/h18-27,29-30,51-52,64-65H,7-17,40,42H2,1-6H3,(H2,41,53)(H,43,56)(H,44,55)(H,45,58)(H,46,54)(H,47,61)(H,48,59)... | BAVWOELVWVKTIX-GSQNLYDVSA-N | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(O)=O | C39H71N11O13S2 | null | null | (2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-sulfanylpropanamido]-3-sulfanylpropanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-methylbutanamido]-3-hydroxypropanamido]hexanoic acid | null | null | null |
InChI=1S/2C18H12F3N2O2.2C4H9.Sn/c2*1-11-15(16(24)12-5-3-2-4-6-12)17(25)23(22-11)14-9-7-13(8-10-14)18(19,20)21;2*1-3-4-2;/h2*2-10H,1H3;2*1,3-4H2,2H3;/q4*-1;+4 | BAVXUMCPWDCXJE-UHFFFAOYSA-N | CCC[CH2-][Sn+4]123([CH2-]CCC)[O]=C4[C-](C(C)=NN4C4=CC=C(C=C4)C(F)(F)F)C(=[O]1)C1=CC=CC=C1.CC1=NN(C(=[O]2)[C-]1C(=[O]3)C1=CC=CC=C1)C1=CC=C(C=C1)C(F)(F)F | C44H42F6N4O4Sn | null | null | 2,2-bis(butan-1-uid-1-yl)-5,5'-dimethyl-4,4'-diphenyl-7,7'-bis[4-(trifluoromethyl)phenyl]-4a,4'a,7,7'-tetrahydro-2,2'-spirobi[[1,3,2]dioxastannino[4,5-c]pyrazole]-2,2,2,2-tetrakis(ylium)-4a,4'a-diide | null | null | null |
InChI=1S/C23H20Cl2F2N4O3S2/c1-4-36-19-7-5-6-16(31-23(32)30(2)28-29-31)13(19)11-33-17-9-14(24)12(8-15(17)25)21-20(35-3)10-18(34-21)22(26)27/h5-10,22H,4,11H2,1-3H3 | BAWARGCKIPKAIG-UHFFFAOYSA-N | CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C2=C(SC)C=C(O2)C(F)F)C(Cl)=C1 | C23H20Cl2F2N4O3S2 | null | null | 1-[2-({2,5-dichloro-4-[5-(difluoromethyl)-3-(methylsulfanyl)furan-2-yl]phenoxy}methyl)-3-(ethylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C35H49NSi3/c1-24-28-11-8-9-12-30(28)31-23-39(32-14-10-13-29(24)33(31)32)35(37(2,3)4,38(5,6)7)15-16-36(39)34-20-25-17-26(21-34)19-27(18-25)22-34/h8-14,25-27H,15-23H2,1-7H3 | BAWBHESZFRNTCP-UHFFFAOYSA-N | CC1=C2C=CC=CC2=C2C[Si]3(N(CCC3([Si](C)(C)C)[Si](C)(C)C)C34CC5CC(CC(C5)C3)C4)C3=C2C1=CC=C3 | C35H49NSi3 | CC1=C2C=CC=CC2=C2C[Si]3(N(CCC3([Si](C)(C)C)[Si](C)(C)C)C34CC5CC(CC(C5)C3)C4)C3=C2C1=CC=C3 | null | 1-(adamantan-1-yl)-8'-methyl-3,3-bis(trimethylsilyl)spiro[1,2-azasilolidine-2,14'-tetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadecane]-1',3',5',7',9',11',13'(16')-heptaene | null | null | null |
InChI=1S/C26H16F6N4O8S2.2Na/c27-25(28,29)17-11-15(3-7-21(17)37)33-35-19-5-1-13(9-23(19)45(39,40)41)14-2-6-20(24(10-14)46(42,43)44)36-34-16-4-8-22(38)18(12-16)26(30,31)32;;/h1-12,37-38H,(H,39,40,41)(H,42,43,44);; | BAWFFXPOFDRZLI-UHFFFAOYSA-N | [Na].[Na].OC1=C(C=C(C=C1)N=NC1=C(C=C(C=C1)C1=CC(=C(C=C1)N=NC1=CC(=C(O)C=C1)C(F)(F)F)[S](O)(=O)=O)[S](O)(=O)=O)C(F)(F)F | C26H16F6N4Na2O8S2 | null | null | 4,4'-bis({2-[4-hydroxy-3-(trifluoromethyl)phenyl]diazen-1-yl})-[1,1'-biphenyl]-3,3'-disulfonic acid disodium | null | null | null |
InChI=1S/C18H18O6/c1-21-12-7-5-11(6-8-12)17(19)14-9-13(22-2)10-15(23-3)16(14)18(20)24-4/h5-10H,1-4H3 | BAWFMOKPGHGVPZ-UHFFFAOYSA-N | COC(=O)C1=C(C=C(OC)C=C1OC)C(=O)C1=CC=C(OC)C=C1 | C18H18O6 | null | null | methyl 2,4-dimethoxy-6-(4-methoxybenzoyl)benzoate | null | null | null |
InChI=1S/C15H9BrF2N4O3/c16-10-6-19-15(20-7-10)24-12-5-9(8-23)1-2-11(12)22-13(3-4-21-22)25-14(17)18/h1-8,14H | BAWJDXOBWXMOMF-UHFFFAOYSA-N | FC(F)OC1=CC=NN1C1=C(OC2=NC=C(Br)C=N2)C=C(C=O)C=C1 | C15H9BrF2N4O3 | FC(F)OC1=CC=NN1C1=C(OC2=NC=C(Br)C=N2)C=C(C=O)C=C1 | null | 3-[(5-bromopyrimidin-2-yl)oxy]-4-[5-(difluoromethoxy)-1H-pyrazol-1-yl]benzaldehyde | null | null | null |
InChI=1S/C11H7BrN2O/c1-14-3-2-8-9(11(14)15)4-7(6-13)5-10(8)12/h2-5H,1H3 | BAWJTYXXWCCDCB-UHFFFAOYSA-N | CN1C=CC2=C(Br)C=C(C=C2C1=O)C#N | C11H7BrN2O | null | null | 5-bromo-2-methyl-1-oxo-1,2-dihydroisoquinoline-7-carbonitrile | null | null | null |
InChI=1S/C27H33N3O6/c1-7-17-11-9-10-12-19(17)22(36-8-2)16-29-21-15-18(24(32)35-6)13-14-20(21)23(31)30(26(29)34)27(3,4)25(33)28-5/h9-15,22H,7-8,16H2,1-6H3,(H,28,33) | BAWMFELTRFOYMX-UHFFFAOYSA-N | CCOC(CN1C(=O)N(C(=O)C2=CC=C(C=C12)C(=O)OC)C(C)(C)C(=O)NC)C1=C(CC)C=CC=C1 | C27H33N3O6 | null | null | methyl 1-[2-ethoxy-2-(2-ethylphenyl)ethyl]-3-[1-methyl-1-(methylcarbamoyl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylate | null | null | null |
InChI=1S/C17H15BrN2O3S/c1-9-3-10(2)13(17-19-5-11(18)6-20-17)4-12(9)16-14(21)7-24(23)8-15(16)22/h3-6,21H,7-8H2,1-2H3 | BAWRSXQTJBKRGB-UHFFFAOYSA-N | CC1=CC(C)=C(C=C1C1=C(O)C[S](=O)CC1=O)C1=NC=C(Br)C=N1 | C17H15BrN2O3S | null | null | 4-[5-(5-bromopyrimidin-2-yl)-2,4-dimethylphenyl]-5-hydroxy-3,6-dihydro-2H-1λ⁴-thiopyran-1,3-dione | null | null | null |
InChI=1S/6C5H7N2.2C4H8O.2Ce/c6*1-4-3-5(2)7-6-4;2*1-2-4-5-3-1;;/h6*3H,1-2H3;2*1-4H2;;/q;;;;2*-1;;;2*+1 | BAWSPOYLXOJWFW-UHFFFAOYSA-N | [Ce+3]123456([N]78=C(C)C=C([N-]17[Ce+3]81789([N]22=C(C)C=C([N-]312)C)([O]1CCCC1)[N]1=C(C)C=C([N-]71)C)C)([O]1CCCC1)[N]1=C(C)C=C([N-]41)C.CC1=[N]5[N-]6C(=C1)C.CC1=[N]8[N-]9C(=C1)C | C38H58Ce2N12O2 | null | null | null | null | null | null |
InChI=1S/C45H74N16O15/c1-20(2)12-29(39(70)61-35(23(6)64)43(74)57-30(14-25-16-50-19-53-25)40(71)59-33(21(3)4)44(75)76)56-37(68)28(9-10-32(65)66)55-42(73)34(22(5)63)60-38(69)27(8-7-11-51-45(47)48)54-41(72)31(17-62)58-36(67)26(46)13-24-15-49-18-52-24/h15-16,18-23,26-31,33-35,62-64H,7-14,17,46H2,1-6H3,(H,49,52)(H,50,53)(H,... | BAWUVBLREVCKPG-ZIEGCYDVSA-N | CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=CN=CN1)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C(C)C)C(O)=O | C45H74N16O15 | null | null | (4S)-4-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-hydroxybutanamido]-4-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-methylbutyl]carbamoyl}but... | null | null | null |
InChI=1S/C14H10N2O4S/c17-11-15-14(18)16(12-7-3-1-4-8-12)21(19,20)13-9-5-2-6-10-13/h1-10H | BAWXBYRHIGHKBN-UHFFFAOYSA-N | O=C=NC(=O)N(C1=CC=CC=C1)[S](=O)(=O)C1=CC=CC=C1 | C14H10N2O4S | C1=CC=C(C=C1)N(C(=O)N=C=O)S(=O)(=O)C2=CC=CC=C2 | 1-(benzenesulfonyl)-3-(oxomethylidene)-1-phenylurea | N,S-diphenylcarbamoyl isocyanate | null | null | null |
InChI=1S/C14H23OPS2/c1-4-6-12-18-16(17-11-5-2)15-14-9-7-13(3)8-10-14/h7-10H,4-6,11-12H2,1-3H3 | BAWYPVPGTIHJKL-UHFFFAOYSA-N | CCCCSP(OC1=CC=C(C)C=C1)SCCC | C14H23OPS2 | null | null | 4-methylphenyl (butylsulfanyl)(propylsulfanyl)phosphinite | null | null | null |
InChI=1S/C6H5FN2O2/c1-11-6(10)5-8-2-4(7)3-9-5/h2-3H,1H3 | BAWZGVWTHJYDFE-UHFFFAOYSA-N | COC(=O)C1=NC=C(C=N1)F | C6H5FN2O2 | COC(=O)C1=NC=C(C=N1)F | methyl 5-fluoropyrimidine-2-carboxylate | null | {"intermediateNodes":["CHEMONTID:0001319"],"alternativeParents":["CHEMONTID:0001893","CHEMONTID:0001031","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Pyrimidine-2-carb... | {"tw":1,"wo":1,"us":4} | null |
InChI=1S/C21H20N2O/c1-17-10-8-9-15-20(17)22-16-21(24)23(18-11-4-2-5-12-18)19-13-6-3-7-14-19/h2-15,22H,16H2,1H3 | BAXAFLQETKXFTG-UHFFFAOYSA-N | CC1=C(NCC(=O)N(C2=CC=CC=C2)C2=CC=CC=C2)C=CC=C1 | C21H20N2O | CC1=CC=CC=C1NCC(=O)N(C2=CC=CC=C2)C3=CC=CC=C3 | 2-(2-methylanilino)-N,N-diphenylacetamide | 2-[(2-methylphenyl)amino]-N,N-diphenylacetamide | {"alternativeParents":["CHEMONTID:0000285","CHEMONTID:0003924","CHEMONTID:0000284","CHEMONTID:0003964","CHEMONTID:0002458","CHEMONTID:0001664","CHEMONTID:0002452","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002309","intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"]... | null | null |
InChI=1S/C23H27N3O2/c27-18(15-24-13-6-14-25(23(24)28)17-7-5-8-17)16-26-21-11-3-1-9-19(21)20-10-2-4-12-22(20)26/h1-4,9-12,17-18,27H,5-8,13-16H2 | BAXCTHOLASDYRL-UHFFFAOYSA-N | C1CC(C1)N2CCCN(C2=O)CC(CN3C4=CC=CC=C4C5=CC=CC=C53)O | C23H27N3O2 | C1CC(C1)N2CCCN(C2=O)CC(CN3C4=CC=CC=C4C5=CC=CC=C53)O | 1-(3-carbazol-9-yl-2-hydroxypropyl)-3-cyclobutyl-1,3-diazinan-2-one | 1-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-3-cyclobutyl-1,3-diazinan-2-one | null | {"us":1} | null |
InChI=1S/C60H39NOS/c1-4-15-40(16-5-1)42-27-29-43(30-28-42)46-32-35-56(53(38-46)51-24-14-23-50-49-22-11-13-26-59(49)63-60(50)51)61(47-33-36-58-54(39-47)48-21-10-12-25-57(48)62-58)55-34-31-45(41-17-6-2-7-18-41)37-52(55)44-19-8-3-9-20-44/h1-39H | BAXGATCVSWZMKR-UHFFFAOYSA-N | O1C2=CC=CC=C2C2=CC(=CC=C12)N(C1=C(C=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=C(C=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=C2SC3=CC=CC=C3C2=CC=C1 | C60H39NOS | O1C2=CC=CC=C2C2=CC(=CC=C12)N(C1=C(C=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=C(C=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=C2SC3=CC=CC=C3C2=CC=C1 | null | N-(4-{[1,1'-biphenyl]-4-yl}-2-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-N-{5-phenyl-[1,1'-biphenyl]-2-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine | null | null | null |
InChI=1S/C23H24ClFN6O2/c1-5-15-8-7-9-20(31-23(32)29(4)27-28-31)17(15)13-33-21-11-18(24)16(10-14(21)3)22-19(25)12-30(6-2)26-22/h7-12H,5-6,13H2,1-4H3 | BAXGRNQAROMIDV-UHFFFAOYSA-N | CCN1C=C(F)C(=N1)C1=CC(C)=C(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C=C1Cl | C23H24ClFN6O2 | null | null | 1-(2-{[5-chloro-4-(1-ethyl-4-fluoro-1H-pyrazol-3-yl)-2-methylphenoxy]methyl}-3-ethylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C46H29N5/c47-30-31-11-8-16-36(27-31)44-48-45(37-17-9-14-34(28-37)32-12-2-1-3-13-32)50-46(49-44)38-18-10-15-35(29-38)33-23-25-39(26-24-33)51-42-21-6-4-19-40(42)41-20-5-7-22-43(41)51/h1-29H | BAXJBXWQYVAHQR-UHFFFAOYSA-N | N#CC1=CC=CC(=C1)C1=NC(=NC(=N1)C1=CC=CC(=C1)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=CC(=CC=C1)C1=CC=CC=C1 | C46H29N5 | null | null | 3-(4-{[1,1'-biphenyl]-3-yl}-6-[4'-(9H-carbazol-9-yl)-[1,1'-biphenyl]-3-yl]-1,3,5-triazin-2-yl)benzonitrile | null | null | null |
InChI=1S/C19H33NO2.Cl.Mo.2O/c1-18(2,3)15-11-14(13-20(7)9-10-22-8)17(21)16(12-15)19(4,5)6;;;;/h11-12,21H,9-10,13H2,1-8H3;;;;/q;-1;+2;;/p-1 | BAXRFCXWHXPFBX-UHFFFAOYSA-M | C[O]1CC[N]2(C)CC3=CC(=CC(=C3[O-][Mo++]12([Cl-])(=O)=O)C(C)(C)C)C(C)(C)C | C19H32ClMoNO4 | null | null | null | null | null | null |
InChI=1S/C17H24ClN3O4/c1-5-11(2)10-20-17(23)25-13-6-7-14(18)12(8-13)9-15(21-24-4)16(22)19-3/h6-8,11H,5,9-10H2,1-4H3,(H,19,22)(H,20,23)/b21-15+ | BAXWYCBTWPXCOO-RCCKNPSSSA-N | CCC(C)CNC(=O)OC1=CC=C(Cl)C(C\C(=N/OC)C(=O)NC)=C1 | C17H24ClN3O4 | null | null | 4-chloro-3-[(2E)-2-(methoxyimino)-2-(methylcarbamoyl)ethyl]phenyl N-(2-methylbutyl)carbamate | null | null | null |
InChI=1S/C34H29F7N6O4/c1-31(2,3)51-30(49)44-24-13-33(37,38)21-12-22(35)20(27-45-46-29(50-27)32(4,5)16-42)11-25(21)47(28(24)48)15-17-6-8-18(9-7-17)26-23(36)10-19(14-43-26)34(39,40)41/h6-12,14,24H,13,15H2,1-5H3,(H,44,49)/t24-/m0/s1 | BAXYHDQAEMPAST-DEOSSOPVSA-N | CC(C)(C)OC(=O)N[C@H]1CC(C2=C(C=C(C(=C2)F)C3=NN=C(O3)C(C)(C)C#N)N(C1=O)CC4=CC=C(C=C4)C5=C(C=C(C=N5)C(F)(F)F)F)(F)F | C34H29F7N6O4 | CC(C)(C)OC(=O)NC1CC(C2=C(C=C(C(=C2)F)C3=NN=C(O3)C(C)(C)C#N)N(C1=O)CC4=CC=C(C=C4)C5=C(C=C(C=N5)C(F)(F)F)F)(F)F | tert-butyl N-[(3S)-8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,5,7-trifluoro-1-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxo-3,4-dihydro-1-benzazepin-3-yl]carbamate | tert-butyl N-[(3S)-8-[5-(1-cyano-1-methylethyl)-1,3,4-oxadiazol-2-yl]-5,5,7-trifluoro-1-({4-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]phenyl}methyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]carbamate | null | null | null |
InChI=1S/C19H19NOS/c1-15(12-16-8-4-2-5-9-16)19-20(18(21)14-22-19)13-17-10-6-3-7-11-17/h2-12,19H,13-14H2,1H3/b15-12+ | BAXZLQUAOUWPRL-NTCAYCPXSA-N | C\C(=C/C1=CC=CC=C1)C1SCC(=O)N1CC1=CC=CC=C1 | C19H19NOS | null | null | 3-benzyl-2-[(1E)-1-phenylprop-1-en-2-yl]-1,3-thiazolidin-4-one | null | null | null |
InChI=1S/C36H48O5Si/c1-7-17-31-34(41-42(5,6)36(2,3)4)35(39-26-30-22-15-10-16-23-30)33(38-25-29-20-13-9-14-21-29)32(40-31)27-37-24-28-18-11-8-12-19-28/h7-16,18-23,31-35H,1,17,24-27H2,2-6H3/t31-,32-,33+,34+,35+/m1/s1 | BAYAKQMSVIZUPX-VABIIVNOSA-N | CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](CC=C)O[C@H](COCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@@H]1OCC1=CC=CC=C1 | C36H48O5Si | CC(C)(C)[Si](C)(C)OC1C(CC=C)OC(COCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C1OCC1=CC=CC=C1 | [(2R,3S,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl]oxy-tert-butyl-dimethylsilane | {[(2R,3S,4S,5S,6R)-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]-2-(prop-2-en-1-yl)oxan-3-yl]oxy}(tert-butyl)dimethylsilane | null | null | null |
InChI=1S/C41H73N17O13/c1-5-19(2)30(57-36(68)24(11-8-16-50-41(46)47)53-34(66)22-9-6-14-48-22)38(70)56-26(17-28(43)61)37(69)52-20(3)32(64)58-31(21(4)59)39(71)55-23(10-7-15-49-40(44)45)35(67)54-25(12-13-27(42)60)33(65)51-18-29(62)63/h19-26,30-31,48,59H,5-18H2,1-4H3,(H2,42,60)(H2,43,61)(H,51,65)(H,52,69)(H,53,66)(H,54,67)(... | BAYCWMIHFFLYDP-AJEQCDFBSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(O)=O | C41H73N17O13 | null | null | 2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-5-carbamimidamido-2-{[(2S)-pyrrolidin-2-yl]formamido}pentanamido]-3-methylpentanamido]-3-carbamoylpropanamido]propanamido]-3-hydroxybutanamido]pentanamido]-4-carbamoylbutanamido]acetic acid | null | null | null |
InChI=1S/C20H25N3OS/c1-4-10-25(11-5-2)23-20(24)16-12-14(6-3)13-17-18(16)22-19(21-17)15-8-7-9-15/h3,12-13,15H,4-5,7-11H2,1-2H3,(H,21,22) | BAYDFLOYOSBDPE-UHFFFAOYSA-N | CCC[S](CCC)=NC(=O)C1=C2NC(=NC2=CC(=C1)C#C)C1CCC1 | C20H25N3OS | null | null | 2-cyclobutyl-N-(dipropyl-λ⁴-sulfanylidene)-5-ethynyl-1H-1,3-benzodiazole-7-carboxamide | null | null | null |
InChI=1S/C27H28BFO4/c1-26(2)27(3,4)33-28(32-26)22(11-16-25(30)31-24-14-12-23(29)13-15-24)18-19-9-10-20-7-5-6-8-21(20)17-19/h5-10,12-15,17-18H,11,16H2,1-4H3/b22-18+ | BAYJRIUJZYECDJ-RELWKKBWSA-N | CC1(C)OB(OC1(C)C)C(\CCC(=O)OC1=CC=C(F)C=C1)=C\C1=CC2=C(C=CC=C2)C=C1 | C27H28BFO4 | CC1(C)OB(OC1(C)C)C(CCC(=O)OC1=CC=C(F)C=C1)=CC1=CC2=C(C=CC=C2)C=C1 | null | 4-fluorophenyl (4Z)-5-(naphthalen-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate | null | null | null |
InChI=1S/C9H9NO3S/c1-5-2-3-6(11)8-10(5)4-7(14-8)9(12)13/h2-3,7H,4H2,1H3,(H-,11,12,13) | BAYLTOOZMZEKSG-UHFFFAOYSA-N | CC1=[N+]2CC(SC2=C(C=C1)O)C(=O)[O-] | C9H9NO3S | CC1=[N+]2CC(SC2=C(C=C1)O)C(=O)[O-] | 8-hydroxy-5-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-2-carboxylate | 8-hydroxy-5-methyl-2H,3H-4λ⁵-[1,3]thiazolo[3,2-a]pyridin-4-ylium-2-carboxylate | {"alternativeParents":["CHEMONTID:0004825","CHEMONTID:0004152","CHEMONTID:0003863","CHEMONTID:0001764","CHEMONTID:0004144","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003610","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"... | null | null |
InChI=1S/C7H12N2O2S.ClH/c1-2-5(6(10)11)12-7-8-3-4-9-7;/h5H,2-4H2,1H3,(H,8,9)(H,10,11);1H | BAYOEGXIRJEHLC-UHFFFAOYSA-N | CCC(C(=O)O)SC1=NCCN1.Cl | C7H13ClN2O2S | CCC(C(=O)O)SC1=NCCN1.Cl | 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butanoic acid;hydrochloride | 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butanoic acid hydrochloride | null | null | null |
InChI=1S/C26H24FNO3/c1-4-14-9-13(2)5-8-17(14)20-23(29)21-22(24(20)30)26(3)11-19(25(21)31-26)18-10-16(27)7-6-15(18)12-28/h5-10,19,21-22,25,29H,4,11H2,1-3H3 | BAYPZSOWTNRBLG-UHFFFAOYSA-N | CCC1=C(C=CC(C)=C1)C1=C(O)C2C3OC(C)(CC3C3=C(C=CC(F)=C3)C#N)C2C1=O | C26H24FNO3 | CCC1=C(C=CC(C)=C1)C1=C(O)C2C3OC(C)(CC3C3=C(C=CC(F)=C3)C#N)C2C1=O | null | 2-[4-(2-ethyl-4-methylphenyl)-5-hydroxy-1-methyl-3-oxo-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-8-yl]-4-fluorobenzonitrile | null | null | null |
InChI=1S/C26H30BrF3N2O3S/c1-4-22(17-7-9-18(27)10-8-17)36(34,35)31-19-11-12-21-20(15-19)24(3,26(28,29)30)16-23(33)32(21)25(5-2)13-6-14-25/h7-12,15,22,31H,4-6,13-14,16H2,1-3H3 | BAYQQPFYLZGNSB-UHFFFAOYSA-N | CCC(C1=CC=C(Br)C=C1)[S](=O)(=O)NC1=CC=C2N(C(=O)CC(C)(C2=C1)C(F)(F)F)C1(CC)CCC1 | C26H30BrF3N2O3S | CCC(C1=CC=C(Br)C=C1)S(=O)(=O)NC1=CC=C2N(C(=O)CC(C)(C2=C1)C(F)(F)F)C1(CC)CCC1 | null | 1-(4-bromophenyl)-N-[1-(1-ethylcyclobutyl)-4-methyl-2-oxo-4-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]propane-1-sulfonamide | null | null | null |
InChI=1S/C23H21F5N6O4/c1-4-19-29-11-20(36-3)33(19)13-8-9-18(15(10-13)23(26,27)28)37-12-14-16(34-22(35)32(2)30-31-34)6-5-7-17(14)38-21(24)25/h5-11,21H,4,12H2,1-3H3 | BAYRPSWMWSNFRY-UHFFFAOYSA-N | CCC1=NC=C(OC)N1C1=CC(=C(OCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=C1)C(F)(F)F | C23H21F5N6O4 | null | null | 1-[3-(difluoromethoxy)-2-{[4-(2-ethyl-5-methoxy-1H-imidazol-1-yl)-2-(trifluoromethyl)phenoxy]methyl}phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C12H15NO/c1-8(9(2)14)11-7-13-12-6-4-3-5-10(11)12/h3-9,13-14H,1-2H3 | BAYRZSDJTJCCFH-UHFFFAOYSA-N | CC(O)C(C)C1=CNC2=CC=CC=C12 | C12H15NO | CC(C1=CNC2=CC=CC=C21)C(C)O | 3-(1H-indol-3-yl)butan-2-ol | 3-(1H-indol-3-yl)butan-2-ol | null | null | null |
InChI=1S/C17H16N2O4/c1-21-6-7-23-14-8-11-4-3-5-18-16(11)17-15(14)13(22-2)9-12(10-20)19-17/h3-5,8-10H,6-7H2,1-2H3 | BAZBATRNIZIRSY-UHFFFAOYSA-N | COCCOC1=C2C(=CC(=NC2=C3C(=C1)C=CC=N3)C=O)OC | C17H16N2O4 | COCCOC1=C2C(=CC(=NC2=C3C(=C1)C=CC=N3)C=O)OC | 4-methoxy-5-(2-methoxyethoxy)-1,10-phenanthroline-2-carbaldehyde | 4-methoxy-5-(2-methoxyethoxy)-1,10-phenanthroline-2-carbaldehyde | {"alternativeParents":["CHEMONTID:0001253","CHEMONTID:0002212","CHEMONTID:0002341","CHEMONTID:0003213","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001626","intermediateNodes":[],"kingdom":"CHEMONT... | {"ep":1,"jp":1,"us":1,"wo":1} | null |
InChI=1S/C20H14F3N7O4S2/c1-2-36(33,34)18-16(27-19-26-15(6-9-28(18)19)29-8-3-7-24-29)30-17(31)14-5-4-13(10-12(14)11-25-30)35(32)20(21,22)23/h3-11H,2H2,1H3 | BAZJNRCCGWLEHE-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2N=C(C=CN12)N1C=CC=N1)N1N=CC2=CC(=CC=C2C1=O)[S](=O)C(F)(F)F | C20H14F3N7O4S2 | null | null | 2-[3-(ethanesulfonyl)-7-(1H-pyrazol-1-yl)imidazo[1,2-a]pyrimidin-2-yl]-6-trifluoromethanesulfinyl-1,2-dihydrophthalazin-1-one | null | null | null |
InChI=1S/C28H26ClF3N6O3/c1-15-11-16-6-10-37(2)23(16)21(26(40)34-19-13-27(19)7-4-8-27)22(15)35-25(39)18-12-20(41-14-28(30,31)32)36-38(18)24-17(29)5-3-9-33-24/h3,5-6,9-12,19H,4,7-8,13-14H2,1-2H3,(H,34,40)(H,35,39) | BAZKCFURXADOHW-UHFFFAOYSA-N | CN1C=CC2=CC(C)=C(NC(=O)C3=CC(OCC(F)(F)F)=NN3C3=C(Cl)C=CC=N3)C(C(=O)NC3CC33CCC3)=C12 | C28H26ClF3N6O3 | CN1C=CC2=CC(C)=C(NC(=O)C3=CC(OCC(F)(F)F)=NN3C3=C(Cl)C=CC=N3)C(C(=O)NC3CC33CCC3)=C12 | null | 6-[1-(3-chloropyridin-2-yl)-3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-amido]-1,5-dimethyl-N-{spiro[2.3]hexan-1-yl}-1H-indole-7-carboxamide | null | null | null |
InChI=1S/C20H18Cl2F2N2O3S/c1-2-30(28)7-6-29-18(27)8-13(19-15(21)10-26-11-16(19)22)14(9-25)12-4-3-5-17(23)20(12)24/h3-5,10-11,13-14H,2,6-8H2,1H3/t13-,14+,30?/m1/s1 | BAZMULAGJJHIDY-JBKKFUPTSA-N | CC[S](=O)CCOC(=O)C[C@H]([C@@H](C#N)C1=C(F)C(F)=CC=C1)C1=C(Cl)C=NC=C1Cl | C20H18Cl2F2N2O3S | null | null | 2-(ethanesulfinyl)ethyl (3R,4R)-4-cyano-3-(3,5-dichloropyridin-4-yl)-4-(2,3-difluorophenyl)butanoate | null | null | null |
InChI=1S/C25H22F2N14/c1-14-29-5-6-40(14)17-8-18(26)23(19(27)9-17)38-11-21-22(30-12-38)20(10-39-13-31-36-37-39)35-41(21)16-4-2-3-15(7-16)24-32-25(28)34-33-24/h2-9,13,30H,10-12H2,1H3,(H3,28,32,33,34) | BAZOOWMFVKKFSU-UHFFFAOYSA-N | CC1=NC=CN1C1=CC(F)=C(N2CNC3=C(C2)N(N=C3CN2C=NN=N2)C2=CC(=CC=C2)C2=NN=C(N)N2)C(F)=C1 | C25H22F2N14 | null | null | 5-(3-{6-[2,6-difluoro-4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-[(1H-1,2,3,4-tetrazol-1-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-1-yl}phenyl)-4H-1,2,4-triazol-3-amine | null | null | null |
InChI=1S/C65H46N2S/c1-45-16-15-23-53(44-45)48-30-38-55(39-31-48)66(54-36-28-47(29-37-54)46-17-5-2-6-18-46)56-40-32-51(33-41-56)64-62(49-19-7-3-8-20-49)63(50-21-9-4-10-22-50)65(68-64)52-34-42-57(43-35-52)67-60-26-13-11-24-58(60)59-25-12-14-27-61(59)67/h2-44H,1H3 | BAZREMLDCQNYJH-UHFFFAOYSA-N | CC1=CC=CC(=C1)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=C(C(=C(S1)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1 | C65H46N2S | null | null | N-{[1,1'-biphenyl]-4-yl}-N-(4-{5-[4-(9H-carbazol-9-yl)phenyl]-3,4-diphenylthiophen-2-yl}phenyl)-3'-methyl-[1,1'-biphenyl]-4-amine | null | null | null |
InChI=1S/C32H37N5O4/c1-22-8-7-9-23(14-22)17-34-30(39)28(19-35-31(40)41-32(2,3)4)36-29(38)16-27-18-33-21-37(27)20-24-12-13-25-10-5-6-11-26(25)15-24/h5-15,18,21,28H,16-17,19-20H2,1-4H3,(H,34,39)(H,35,40)(H,36,38) | BAZRJTHBFZVCSY-UHFFFAOYSA-N | CC1=CC=CC(CNC(=O)C(CNC(=O)OC(C)(C)C)NC(=O)CC2=CN=CN2CC2=CC3=C(C=CC=C3)C=C2)=C1 | C32H37N5O4 | null | null | tert-butyl N-(2-{[(3-methylphenyl)methyl]carbamoyl}-2-(2-{1-[(naphthalen-2-yl)methyl]-1H-imidazol-5-yl}acetamido)ethyl)carbamate | null | null | null |
InChI=1S/C19H17Br2IN2O5/c1-4-13(25)29-17-15(19(26)24(5-2)23-18(17)22)14-10-6-9(20)7-11(21)16(10)28-8-12(14)27-3/h6-7H,4-5,8H2,1-3H3 | BAZWCNUWBQHRPS-UHFFFAOYSA-N | CCN1N=C(I)C(OC(=O)CC)=C(C1=O)C1=C(COC2=C(Br)C=C(Br)C=C12)OC | C19H17Br2IN2O5 | null | null | 5-(6,8-dibromo-3-methoxy-2H-chromen-4-yl)-1-ethyl-3-iodo-6-oxo-1,6-dihydropyridazin-4-yl propanoate | null | null | null |
InChI=1S/C20H37BrO2/c1-23-20(22)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21/h6,8H,2-5,7,9-19H2,1H3 | BAZXECUQSCBYHH-UHFFFAOYSA-N | null | C20H37BrO2 | null | methyl 19-bromononadec-7-enoate | methyl 19-bromononadec-7-enoate | null | null | null |
InChI=1S/C21H21Br2NO4/c1-4-20(14-9-10-18(22)19(23)11-14)24-28-12-15-7-5-6-8-16(15)17(13-26-2)21(25)27-3/h5-11,13H,4,12H2,1-3H3/b17-13-,24-20- | BBAFJVDOSLKHCF-GABJZRJRSA-N | CC\C(=N\OCC1=C(C=CC=C1)C(=C\OC)\C(=O)OC)C1=CC(Br)=C(Br)C=C1 | C21H21Br2NO4 | null | null | methyl (2Z)-2-[2-({[(Z)-[1-(3,4-dibromophenyl)propylidene]amino]oxy}methyl)phenyl]-3-methoxyprop-2-enoate | null | null | null |
InChI=1S/C19H12ClF4N3O4/c1-30-17-15(20)14(18(29)27(26-17)10-5-3-2-4-6-10)16(28)25-13-9-11(7-8-12(13)21)31-19(22,23)24/h2-9H,1H3,(H,25,28) | BBAHOEHFRFSBDR-UHFFFAOYSA-N | COC1=NN(C2=CC=CC=C2)C(=O)C(C(=O)NC2=CC(OC(F)(F)F)=CC=C2F)=C1Cl | C19H12ClF4N3O4 | COC1=NN(C2=CC=CC=C2)C(=O)C(C(=O)NC2=CC(OC(F)(F)F)=CC=C2F)=C1Cl | null | 5-chloro-N-[2-fluoro-5-(trifluoromethoxy)phenyl]-6-methoxy-3-oxo-2-phenyl-2,3-dihydropyridazine-4-carboxamide | null | null | null |
InChI=1S/C18H18N4O2/c1-13-6-4-8-15(10-13)24-18-20-12-16(22(18)3)17(23)21(2)14-7-5-9-19-11-14/h4-12H,1-3H3 | BBAHZVWQTOVGTF-UHFFFAOYSA-N | CN(C(=O)C1=CN=C(OC2=CC(C)=CC=C2)N1C)C1=CN=CC=C1 | C18H18N4O2 | null | null | N,1-dimethyl-2-(3-methylphenoxy)-N-(pyridin-3-yl)-1H-imidazole-5-carboxamide | null | null | null |
InChI=1S/C21H18N4O3S/c1-13-17(21(28)24(2)23-13)18(26)16-10-22-19(15-8-9-29-12-15)25(20(16)27)11-14-6-4-3-5-7-14/h3-10,12,28H,11H2,1-2H3 | BBAMWLBKDYBBJX-UHFFFAOYSA-N | CN1N=C(C)C(C(=O)C2=CN=C(N(CC3=CC=CC=C3)C2=O)C2=CSC=C2)=C1O | C21H18N4O3S | null | null | 3-benzyl-5-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-(thiophen-3-yl)-3,4-dihydropyrimidin-4-one | null | null | null |
InChI=1S/C36H51N7O8/c1-6-48-31(49-7-2)24-43(23-28-13-10-12-27-14-11-19-38-32(27)28)33(45)29(15-8-9-18-39-35(47)51-36(3,4)5)41-30(44)25-50-42-34(46)40-22-26-16-20-37-21-17-26/h10-14,16-17,19-21,29,31H,6-9,15,18,22-25H2,1-5H3,(H,39,47)(H,41,44)(H2,40,42,46)/t29-/m0/s1 | BBANSCIQWPNWTM-LJAQVGFWSA-N | CCOC(CN(CC1=CC=CC2=C1N=CC=C2)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CONC(=O)NCC1=CC=NC=C1)OCC | C36H51N7O8 | null | null | tert-butyl N-[(5S)-5-[(2,2-diethoxyethyl)[(quinolin-8-yl)methyl]carbamoyl]-5-{2-[({[(pyridin-4-yl)methyl]carbamoyl}amino)oxy]acetamido}pentyl]carbamate | null | null | null |
InChI=1S/C14H30N3O5PS/c1-7-15(8-2)24-23(20,16(9-3)13(18)21-11-5)17(10-4)14(19)22-12-6/h7-12H2,1-6H3 | BBAROBBKEDLZCF-UHFFFAOYSA-N | CCOC(=O)N(CC)[P](=O)(SN(CC)CC)N(CC)C(=O)OCC | C14H30N3O5PS | CCOC(=O)N(CC)P(=O)(SN(CC)CC)N(CC)C(=O)OCC | null | ethyl N-{[(diethylamino)sulfanyl][(ethoxycarbonyl)(ethyl)amino]phosphoryl}-N-ethylcarbamate | null | null | null |
InChI=1S/C20H15F3N8O4S2/c1-3-37(34,35)18-15(27-14-4-5-24-10-30(14)18)13-9-26-19-29(2)16(28-31(19)17(13)32)11-6-12(8-25-7-11)36(33)20(21,22)23/h4-10H,3H2,1-2H3 | BBASYWHEZGZHRV-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2C=CN=CN12)C1=CN=C2N(C)C(=NN2C1=O)C1=CN=CC(=C1)[S](=O)C(F)(F)F | C20H15F3N8O4S2 | null | null | 6-[3-(ethanesulfonyl)imidazo[1,2-c]pyrimidin-2-yl]-3-methyl-2-(5-trifluoromethanesulfinylpyridin-3-yl)-3H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one | null | null | null |
InChI=1S/C15H10F3N3O/c16-15(17,18)12-3-1-2-10(7-12)6-11-4-5-19-8-13(11)14-20-9-22-21-14/h1-5,7-9H,6H2 | BBAWJDWFNUPUGA-UHFFFAOYSA-N | FC(F)(F)C1=CC=CC(CC2=CC=NC=C2C2=NOC=N2)=C1 | C15H10F3N3O | null | null | 3-(1,2,4-oxadiazol-3-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}pyridine | null | null | null |
InChI=1S/C39H36FN3O5/c1-45-38-24-29(7-14-37(38)48-25-27-3-2-4-30(40)21-27)28-6-12-33-35(23-28)41-34-13-5-26(22-36(34)42-39(33)44)15-18-47-32-10-8-31(9-11-32)43-16-19-46-20-17-43/h2-14,21-24,41H,15-20,25H2,1H3,(H,42,44) | BBAYYJFWNVKLQJ-UHFFFAOYSA-N | COC1=C(C=CC(=C1)C2=CC3=C(C=C2)C(=O)NC4=C(N3)C=CC(=C4)CCOC5=CC=C(C=C5)N6CCOCC6)OCC7=CC(=CC=C7)F | C39H36FN3O5 | COC1=C(C=CC(=C1)C2=CC3=C(C=C2)C(=O)NC4=C(N3)C=CC(=C4)CCOC5=CC=C(C=C5)N6CCOCC6)OCC7=CC(=CC=C7)F | 9-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one | 14-{4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl}-6-{2-[4-(morpholin-4-yl)phenoxy]ethyl}-2,9-diazatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-10-one | {"alternativeParents":["CHEMONTID:0000370","CHEMONTID:0004097","CHEMONTID:0004670","CHEMONTID:0000284","CHEMONTID:0000138","CHEMONTID:0003901","CHEMONTID:0004113","CHEMONTID:0004742","CHEMONTID:0001100","CHEMONTID:0000128","CHEMONTID:0001336","CHEMONTID:0001031","CHEMONTID:0002453","CHEMONTID:0003890","CHEMONTID:000034... | {"us":2} | null |
InChI=1S/C24H30N2O4/c1-16-11-17(2)13-20(12-16)22(28)26(15-21(27)25-24(3,4)5)14-18-7-9-19(10-8-18)23(29)30-6/h7-13H,14-15H2,1-6H3,(H,25,27) | BBAZJJBHUJILBS-UHFFFAOYSA-N | COC(=O)C1=CC=C(CN(CC(=O)NC(C)(C)C)C(=O)C2=CC(C)=CC(C)=C2)C=C1 | C24H30N2O4 | null | null | methyl 4-({N-[(tert-butylcarbamoyl)methyl]-1-(3,5-dimethylphenyl)formamido}methyl)benzoate | null | null | null |
InChI=1S/C11H8N2O3S/c14-10(13-9-5-12-6-17-9)7-3-1-2-4-8(7)11(15)16/h1-6H,(H,13,14)(H,15,16) | BBBKELQHEHGPRD-UHFFFAOYSA-N | OC(=O)C1=C(C=CC=C1)C(=O)NC1=CN=CS1 | C11H8N2O3S | C1=CC=C(C(=C1)C(=O)NC2=CN=CS2)C(=O)O | 2-(1,3-thiazol-5-ylcarbamoyl)benzoic acid | 2-[(1,3-thiazol-5-yl)carbamoyl]benzoic acid | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002565","CHEMONTID:0000321","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Benzamide","Benzoic acid","Benzoyl",... | {"wo":1} | null |
InChI=1S/C13H20ClO5PS/c1-5-20(15,19-10(2)3)9-18-21(16,17)13-11(4)7-6-8-12(13)14/h6-8,10H,5,9H2,1-4H3 | BBBOZYASBWOVHK-UHFFFAOYSA-N | CCP(=O)(COS(=O)(=O)C1=C(C=CC=C1Cl)C)OC(C)C | C13H20ClO5PS | CCP(=O)(COS(=O)(=O)C1=C(C=CC=C1Cl)C)OC(C)C | [ethyl(propan-2-yloxy)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate | 1-chloro-2-({[ethyl(propan-2-yloxy)phosphoryl]methoxy}sulfonyl)-3-methylbenzene | {"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0002237","CHEMONTID:0001091","CHEMONTID:0001099","CHEMONTID:0001178","CHEMONTID:0001030","CHEMONTID:0001157","CHEMONTID:0003015","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004309","... | {"ca":1,"de":3,"ep":4,"us":2} | null |
InChI=1S/C13H19NO4/c1-9(6-13(15)17-3)8-18-12-7-10(14)4-5-11(12)16-2/h4-5,7,9H,6,8,14H2,1-3H3 | BBBRUWMJBFPGGL-UHFFFAOYSA-N | CC(CC(=O)OC)COC1=C(C=CC(=C1)N)OC | C13H19NO4 | CC(CC(=O)OC)COC1=C(C=CC(=C1)N)OC | methyl 4-(5-amino-2-methoxyphenoxy)-3-methylbutanoate | methyl 4-(5-amino-2-methoxyphenoxy)-3-methylbutanoate | {"alternativeParents":["CHEMONTID:0003999","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0003417","CHEMONTID:0000128","CHEMONTID:0003416","CHEMONTID:0000347","CHEMONTID:0001137","CHEMONTID:0002450","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004670","... | {"ep":3,"jp":2,"us":1,"wo":2} | null |
InChI=1S/C21H22F3IN2O7/c1-5-34-21(2,3)10-33-17(29)9-32-19(30)11-6-14(12(22)7-13(11)25)27-16(28)8-15(18(23)24)26(4)20(27)31/h6-8,18H,5,9-10H2,1-4H3 | BBBSZQDMBHGXFK-UHFFFAOYSA-N | CCOC(C)(C)COC(=O)COC(=O)C1=C(I)C=C(F)C(=C1)N1C(=O)C=C(C(F)F)N(C)C1=O | C21H22F3IN2O7 | null | null | 2-ethoxy-2-methylpropyl 2-{5-[4-(difluoromethyl)-3-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl]-4-fluoro-2-iodobenzoyloxy}acetate | null | null | null |
InChI=1S/C10H15NO2S/c1-9(2)14(12,13)8-5-10-3-6-11-7-4-10/h3-4,6-7,9H,5,8H2,1-2H3 | BBBUSSQIIWVLGK-UHFFFAOYSA-N | CC(C)S(=O)(=O)CCC1=CC=NC=C1 | C10H15NO2S | CC(C)S(=O)(=O)CCC1=CC=NC=C1 | 4-(2-propan-2-ylsulfonylethyl)pyridine | 4-[2-(propane-2-sulfonyl)ethyl]pyridine | null | null | null |
InChI=1S/C22H17N3O5.C19H10Cl2F3N3O3S/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23;20-13-5-2-6-26-15(13)27(9-12-8-25-18(21)31-12)17(29)14(16(26)28)10-3-1-4-11(7-10)30-19(22,23)24/h3-11,13-14H,1-2H3;1-8H,9H2/b17-13+; | BBBVWPIATAXWOG-IWSIBTJSSA-N | CO\C=C(\C(=O)OC)C1=C(OC2=NC=NC(OC3=C(C=CC=C3)C#N)=C2)C=CC=C1.FC(F)(F)OC1=CC=CC(=C1)[C-]1C(=O)N2C=CC=C(Cl)C2=[N+](CC2=CN=C(Cl)S2)C1=O | C41H27Cl2F3N6O8S | null | null | 9-chloro-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-dioxo-3-[3-(trifluoromethoxy)phenyl]-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide; methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate | null | null | null |
InChI=1S/C7H10N2O4/c1-2-13-6(11)4-3-5(10)9-7(12)8-4/h4H,2-3H2,1H3,(H2,8,9,10,12) | BBCAFBXQQMMNPR-UHFFFAOYSA-N | CCOC(=O)C1CC(=O)NC(=O)N1 | C7H10N2O4 | CCOC(=O)C1CC(=O)NC(=O)N1 | ethyl 2,6-dioxo-1,3-diazinane-4-carboxylate | ethyl 2,6-dioxo-1,3-diazinane-4-carboxylate | null | null | null |
InChI=1S/C26H20Cl2F9N7O6S/c1-6-11-14(17-38-22(50-41-17)26(35,36)37)40-44(15-12(27)7-10(8-13(15)28)25(32,33)34)18(11)39-23(47)49-21(19(51)43(5)42(3)4)48-20(46)16(45)9(2)24(29,30)31/h1,7-9,16,21,45H,2-5H3,(H,39,47) | BBCAWRRWQLAHLH-UHFFFAOYSA-N | CC(C(O)C(=O)OC(OC(=O)NC1=C(C#C)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C1=NOC(=N1)C(F)(F)F)C(=S)N(C)N(C)C)C(F)(F)F | C26H20Cl2F9N7O6S | CC(C(O)C(=O)OC(OC(=O)NC1=C(C#C)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C1=NOC(=N1)C(F)(F)F)C(=S)N(C)N(C)C)C(F)(F)F | null | [({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-5-yl}carbamoyl)oxy][(dimethylamino)(methyl)carbamothioyl]methyl 4,4,4-trifluoro-2-hydroxy-3-methylbutanoate | null | null | null |
InChI=1S/C28H35N3O4S/c1-5-34-24-8-6-7-23(15-24)26-16-29-28(36-26)30-17-20(3)31(21(4)18-30)11-12-35-25-13-22(14-27(32)33)10-9-19(25)2/h6-10,13,15-16,20-21H,5,11-12,14,17-18H2,1-4H3,(H,32,33)/t20-,21+ | BBCGFRLZDUSGAX-OYRHEFFESA-N | CCOC1=CC=CC(=C1)C1=CN=C(S1)N1C[C@H](C)N(CCOC2=CC(CC(O)=O)=CC=C2C)[C@H](C)C1 | C28H35N3O4S | CCOC1=CC=CC(=C1)C1=CN=C(S1)N1CC(C)N(CCOC2=CC(CC(O)=O)=CC=C2C)C(C)C1 | 2-[3-[2-[(2R,6S)-4-[5-(3-ethoxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethylpiperazin-1-yl]ethoxy]-4-methylphenyl]acetic acid | 2-(3-{2-[(2R,6S)-4-[5-(3-ethoxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethylpiperazin-1-yl]ethoxy}-4-methylphenyl)acetic acid | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0003901","CHEMONTID:0001091","CHEMONTID:0002635","CHEMONTID:0003357","CHEMONTID:0000128","CHEMONTID:0004003","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:000... | {"us":2} | null |
InChI=1S/C34H32N2O8/c37-31(38)27-12-4-6-14-29(27)33(41)43-22-8-20-36(26-18-16-25(17-19-26)35-24-10-2-1-3-11-24)21-9-23-44-34(42)30-15-7-5-13-28(30)32(39)40/h1-7,10-19,35H,8-9,20-23H2,(H,37,38)(H,39,40) | BBCGFRYMIKHMGB-UHFFFAOYSA-N | OC(=O)C1=C(C=CC=C1)C(=O)OCCCN(CCCOC(=O)C1=C(C=CC=C1)C(O)=O)C1=CC=C(NC2=CC=CC=C2)C=C1 | C34H32N2O8 | null | null | 2-[(3-{[3-(2-carboxybenzoyloxy)propyl][4-(phenylamino)phenyl]amino}propoxy)carbonyl]benzoic acid | null | null | null |
InChI=1S/C40H54N4O7/c1-39(2,3)50-31-22-20-29(21-23-31)25-33(43-35(45)32(41)19-13-14-24-42-38(48)51-40(4,5)6)36(46)44-34(26-28-15-9-7-10-16-28)37(47)49-27-30-17-11-8-12-18-30/h7-12,15-18,20-23,32-34H,13-14,19,24-27,41H2,1-6H3,(H,42,48)(H,43,45)(H,44,46)/t32-,33-,34-/m0/s1 | BBCPLBYMQXKDSP-AFEGWXKPSA-N | CC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(OC(C)(C)C)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1 | C40H54N4O7 | CC(C)(C)OC(=O)NCCCCC(N)C(=O)NC(CC1=CC=C(OC(C)(C)C)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1 | null | benzyl (2S)-2-[(2S)-2-[(2S)-2-amino-6-{[(tert-butoxy)carbonyl]amino}hexanamido]-3-[4-(tert-butoxy)phenyl]propanamido]-3-phenylpropanoate | null | null | null |
InChI=1S/C20H17F4N7O2/c1-11-8-12(30-10-25-19(26-30)18(23)24)6-7-16(11)33-9-14-13(17(21)22)4-3-5-15(14)31-20(32)29(2)27-28-31/h3-8,10,17-18H,9H2,1-2H3 | BBCRZKQQFPNXCB-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=C2)N2C=NC(=N2)C(F)F)C(=CC=C1)C(F)F | C20H17F4N7O2 | null | null | 1-[3-(difluoromethyl)-2-({4-[3-(difluoromethyl)-1H-1,2,4-triazol-1-yl]-2-methylphenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C30H32ClFN6O/c31-29-27(35-38(28-5-1-2-19-39-28)30(29)22-4-3-14-33-20-22)21-34-24-8-12-26(13-9-24)37-17-15-36(16-18-37)25-10-6-23(32)7-11-25/h3-4,6-14,20,28,34H,1-2,5,15-19,21H2 | BBCVFAINEGZOOB-UHFFFAOYSA-N | FC1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(NCC2=NN(C3CCCCO3)C(=C2Cl)C2=CN=CC=C2)C=C1 | C30H32ClFN6O | FC1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(NCC2=NN(C3CCCCO3)C(=C2Cl)C2=CN=CC=C2)C=C1 | null | N-{[4-chloro-1-(oxan-2-yl)-5-(pyridin-3-yl)-1H-pyrazol-3-yl]methyl}-4-[4-(4-fluorophenyl)piperazin-1-yl]aniline | null | null | null |
InChI=1S/C16H16N6O/c1-16(2)8-11-12(13-17-6-7-22(13)16)10(9-20-11)14(23)21-15-18-4-3-5-19-15/h3-7,9,20H,8H2,1-2H3,(H,18,19,21,23) | BBCXVYKQBGAOAS-UHFFFAOYSA-N | CC1(CC2=C(C(=CN2)C(=O)NC3=NC=CC=N3)C4=NC=CN41)C | C16H16N6O | CC1(CC2=C(C(=CN2)C(=O)NC3=NC=CC=N3)C4=NC=CN41)C | 7,7-dimethyl-N-pyrimidin-2-yl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene-12-carboxamide | 7,7-dimethyl-N-(pyrimidin-2-yl)-3,6,10-triazatricyclo[7.3.0.0²,⁶]dodeca-1(9),2,4,11-tetraene-12-carboxamide | {"alternativeParents":["CHEMONTID:0002257","CHEMONTID:0000075","CHEMONTID:0002311","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002556","intermediateNodes":[],"kingdom":"CHEMONT... | {"ca":1,"ep":1,"jp":1,"us":3} | null |
InChI=1S/C28H37NOS2/c1-6-11-23-12-7-8-17-26(23)31-19-18-27(32-21(2)22-13-9-14-22)29-24-15-10-16-25(20-24)30-28(3,4)5/h7-8,10,12,15-22H,6,9,11,13-14H2,1-5H3/b19-18+,29-27? | BBCYRSAOVMGKHB-UYYVZCORSA-N | CCCC1=C(S\C=C\C(SC(C)C2CCC2)=NC2=CC(OC(C)(C)C)=CC=C2)C=CC=C1 | C28H37NOS2 | null | null | (2E)-N-[3-(tert-butoxy)phenyl]-1-[(1-cyclobutylethyl)sulfanyl]-3-[(2-propylphenyl)sulfanyl]prop-2-en-1-imine | null | null | null |
InChI=1S/C17H18N2O3/c1-12-6-8-13(9-7-12)11-15(17(21)22-2)19-16(20)14-5-3-4-10-18-14/h3-10,15H,11H2,1-2H3,(H,19,20)/t15-/m0/s1 | BBCZJZDTSKVUKM-HNNXBMFYSA-N | CC1=CC=C(C=C1)C[C@@H](C(=O)OC)NC(=O)C2=CC=CC=N2 | C17H18N2O3 | CC1=CC=C(C=C1)CC(C(=O)OC)NC(=O)C2=CC=CC=N2 | methyl (2S)-3-(4-methylphenyl)-2-(pyridine-2-carbonylamino)propanoate | methyl (2S)-3-(4-methylphenyl)-2-[(pyridin-2-yl)formamido]propanoate | {"alternativeParents":["CHEMONTID:0000394","CHEMONTID:0001189","CHEMONTID:0000188","CHEMONTID:0001322","CHEMONTID:0004817","CHEMONTID:0001091","CHEMONTID:0000324","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0001831","CHEMONTID:0004150","CHEMONTID:000394... | null | null |
InChI=1S/C21H20BrN3O4/c1-13-4-2-3-5-16(13)17(9-20(26)29-12-14-6-7-14)18(10-23)15-8-19(25(27)28)21(22)24-11-15/h2-5,8,11,14,17-18H,6-7,9,12H2,1H3/t17-,18+/m0/s1 | BBDCGXFWBLKJSD-ZWKOTPCHSA-N | CC1=C(C=CC=C1)[C@H](CC(=O)OCC1CC1)[C@H](C#N)C1=CN=C(Br)C(=C1)[N](=O)=O | C21H20BrN3O4 | null | null | cyclopropylmethyl (3R,4S)-4-(6-bromo-5-nitropyridin-3-yl)-4-cyano-3-(2-methylphenyl)butanoate | null | null | null |
InChI=1S/C16H20ClNO/c1-11-4-3-5-13(8-11)10-16(19)18-15-7-6-14(17)9-12(15)2/h5-7,9,11H,3-4,8,10H2,1-2H3,(H,18,19) | BBDFWZNMFTZHRK-UHFFFAOYSA-N | CC1CCC=C(CC(=O)NC2=C(C)C=C(Cl)C=C2)C1 | C16H20ClNO | null | null | N-(4-chloro-2-methylphenyl)-2-(5-methylcyclohex-1-en-1-yl)acetamide | null | null | null |
InChI=1S/C16H20F3N3O3S/c1-4-5-8-22(2)15(26-10-13(23)25-3)21-14(24)11-9-20-7-6-12(11)16(17,18)19/h6-7,9H,4-5,8,10H2,1-3H3 | BBDGVFBVWFSBHS-UHFFFAOYSA-N | CCCCN(C)C(SCC(=O)OC)=NC(=O)C1=CN=CC=C1C(F)(F)F | C16H20F3N3O3S | null | null | methyl 2-({[butyl(methyl)amino]({[4-(trifluoromethyl)pyridine-3-carbonyl]imino})methyl}sulfanyl)acetate | null | null | null |
InChI=1S/C21H22F3N3O3S/c1-12-6-8-31-19(12)20(28)26-13(2)9-15-16(29-3)10-14(11-17(15)30-4)27-18(5-7-25-27)21(22,23)24/h5-8,10-11,13H,9H2,1-4H3,(H,26,28) | BBDINKZEJDAWCD-UHFFFAOYSA-N | COC1=CC(=CC(OC)=C1CC(C)NC(=O)C1=C(C)C=CS1)N1N=CC=C1C(F)(F)F | C21H22F3N3O3S | null | null | N-(1-{2,6-dimethoxy-4-[5-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}propan-2-yl)-3-methylthiophene-2-carboxamide | null | null | null |
InChI=1S/C26H30F2N4O/c27-21-15-22(28)17-23(16-21)30-25(33)31-26(6-7-26)8-12-32-10-4-18(5-11-32)13-19-1-2-24-20(14-19)3-9-29-24/h1-3,9,14-18,29H,4-8,10-13H2,(H2,30,31,33) | BBDIYAJDEDHDQD-UHFFFAOYSA-N | FC1=CC(NC(=O)NC2(CCN3CCC(CC4=CC=C5NC=CC5=C4)CC3)CC2)=CC(F)=C1 | C26H30F2N4O | null | null | 1-(3,5-difluorophenyl)-3-[1-(2-{4-[(1H-indol-5-yl)methyl]piperidin-1-yl}ethyl)cyclopropyl]urea | null | null | null |
InChI=1S/C34H40N2O5/c37-19-26(38)18-36-16-15-28-31(39)17-30(36)32-27-13-7-8-14-29(27)35-33(32)34(28,22-40-20-24-9-3-1-4-10-24)23-41-21-25-11-5-2-6-12-25/h1-14,26,28,30-31,35,37-39H,15-23H2/t26?,28-,30+,31+/m0/s1 | BBDIZNBVUFBNAP-CJVMWZLWSA-N | [H][C@]12CCN(CC(O)CO)[C@]([H])(C[C@H]1O)C1=C(NC3=CC=CC=C13)C2(COCC1=CC=CC=C1)COCC1=CC=CC=C1 | C34H40N2O5 | [H]C12CCN(CC(O)CO)C([H])(CC1O)C1=C(NC3=CC=CC=C13)C2(COCC1=CC=CC=C1)COCC1=CC=CC=C1 | null | 3-[(1R,12R,17R)-11,11-bis[(benzyloxy)methyl]-17-hydroxy-9,15-diazatetracyclo[10.3.2.0²,¹⁰.0³,⁸]heptadeca-2(10),3,5,7-tetraen-15-yl]propane-1,2-diol | null | null | null |
InChI=1S/C24H25BrN4O4/c1-6-20-14(2)15(3)23(33-20)16-10-11-22(18(25)12-16)32-13-17-19(8-7-9-21(17)31-5)29-24(30)28(4)26-27-29/h7-12H,6,13H2,1-5H3 | BBDMLBJMRKQMCQ-UHFFFAOYSA-N | CCC1=C(C)C(C)=C(O1)C1=CC(Br)=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1 | C24H25BrN4O4 | null | null | 1-(2-{[2-bromo-4-(5-ethyl-3,4-dimethylfuran-2-yl)phenoxy]methyl}-3-methoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C25H14F5N3O/c26-19-5-4-18(22(27)11-19)14-33-23(12-21(25(28,29)30)20(13-31)24(33)34)17-3-1-2-16(10-17)15-6-8-32-9-7-15/h1-12H,14H2 | BBDUTILJEFJJLG-UHFFFAOYSA-N | C1=CC(=CC(=C1)C2=CC(=C(C(=O)N2CC3=C(C=C(C=C3)F)F)C#N)C(F)(F)F)C4=CC=NC=C4 | C25H14F5N3O | C1=CC(=CC(=C1)C2=CC(=C(C(=O)N2CC3=C(C=C(C=C3)F)F)C#N)C(F)(F)F)C4=CC=NC=C4 | 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-(3-pyridin-4-ylphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile | 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[3-(pyridin-4-yl)phenyl]-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003972","CHEMONTID:0001160","CHEMONTID:0001100","CHEMONTID:0000367","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000... | {"jp":1,"wo":1,"ep":2,"ca":1,"us":3} | null |
InChI=1S/C29H31N2.HI/c1-5-31-22-21-23(24-16-11-13-18-26(24)31)15-9-7-6-8-10-20-28-29(2,3)25-17-12-14-19-27(25)30(28)4;/h6-22H,5H2,1-4H3;1H/q+1;/p-1 | BBDZABKVZBXQPQ-UHFFFAOYSA-M | [I-].CC[N+]1=CC=C(C=CC=CC=CC=C2N(C)C3=CC=CC=C3C2(C)C)C2=C1C=CC=C2 | C29H31IN2 | null | null | 1-ethyl-4-[7-(1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]quinolin-1-ium iodide | null | null | null |
InChI=1S/C19H16F4N8O2/c1-10-7-11(20)8-14(31-18(32)29(2)27-28-31)12(10)9-33-15-4-6-30(26-15)16-13(24)3-5-25-17(16)19(21,22)23/h3-8H,9H2,1-2H3,(H2,24,25) | BBDZTBAXLCZLEN-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=C(N=CC=C2N)C(F)(F)F)C(C)=CC(F)=C1 | C19H16F4N8O2 | null | null | 1-{2-[({1-[4-amino-2-(trifluoromethyl)pyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]-5-fluoro-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C10H16O2/c1-5-4-6(11)7-8(9(5)12)10(7,2)3/h4,6-9,11-12H,1-3H3 | BBEAOEJUTUVTFE-UHFFFAOYSA-N | CC1=CC(C2C(C1O)C2(C)C)O | C10H16O2 | CC1=CC(C2C(C1O)C2(C)C)O | 3,7,7-trimethylbicyclo[4.1.0]hept-3-ene-2,5-diol | 3,7,7-trimethylbicyclo[4.1.0]hept-3-ene-2,5-diol | {"alternativeParents":["CHEMONTID:0001661","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001564","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homopolycyclic compounds","subclass":"CHEMONTID:0001549","substituents":["Carane monoterpenoid","Bicyclic monoterpenoid","Secondary alco... | null | null |
InChI=1S/C40H16N8O16.Cr/c49-33(50)17-1-9-10(2-18(17)34(51)52)26-41-25(9)45-27-11-3-19(35(53)54)20(36(55)56)4-12(11)29(42-27)47-31-15-7-23(39(61)62)24(40(63)64)8-16(15)32(44-31)48-30-14-6-22(38(59)60)21(37(57)58)5-13(14)28(43-30)46-26;/h1-8H,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);/q-2;+... | BBEDJPXGMZPADU-UHFFFAOYSA-N | [O-]C(=O)C1=CC2=C3N=C4C5=CC(C([O-])=O)=C(C=C5C5=[N]4[Cr++]46[N-]7C(=N5)C5=CC(C([O-])=O)=C(C=C5C7=NC5=[N]4C(=NC([N-]36)=C2C=C1C([O-])=O)C1=CC(C([O-])=O)=C(C=C51)C([O-])=O)C([O-])=O)C([O-])=O.[H+].[H+].[H+].[H+].[H+].[H+].[H+].[H+] | C40H16CrN8O16 | [H+].[H+].[H+].[H+].[H+].[H+].[H+].[H+].[O-]C(=O)C1=CC2=C3N=C4C5=CC(C([O-])=O)=C(C=C5C5=[N]4[Cr++]46[N-]7C(=N5)C5=CC(C([O-])=O)=C(C=C5C7=NC5=[N]4C(=NC([N-]36)=C2C=C1C([O-])=O)C1=CC(C([O-])=O)=C(C=C51)C([O-])=O)C([O-])=O)C([O-])=O | null | null | null | null | null |
InChI=1S/C17H10N4O3/c18-4-10-1-2-14-12(3-10)16-15(8-22-14)23-17(24-16)13(5-19)11-6-20-9-21-7-11/h1-3,6-7,9,15-16H,8H2 | BBEFPVCDJHKWLV-UHFFFAOYSA-N | N#CC(=C1OC2COC3=CC=C(C=C3C2O1)C#N)C1=CN=CN=C1 | C17H10N4O3 | null | null | 4-[cyano(pyrimidin-5-yl)methylidene]-3,5,8-trioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-triene-12-carbonitrile | null | null | null |
InChI=1S/C27H22F2N6O5S/c1-40-27(37)22-13-23(35(34-22)15-7-6-14-8-9-32-25(30)17(14)10-15)26(36)33-21-12-19(28)18(11-20(21)29)16-4-2-3-5-24(16)41(31,38)39/h2-7,10-13H,8-9H2,1H3,(H2,30,32)(H,33,36)(H2,31,38,39) | BBEFSYKGQPAGDE-UHFFFAOYSA-N | COC(=O)C1=NN(C(=C1)C(=O)NC1=C(F)C=C(C(F)=C1)C1=C(C=CC=C1)[S](N)(=O)=O)C1=CC=C2CCN=C(N)C2=C1 | C27H22F2N6O5S | COC(=O)C1=NN(C(=C1)C(=O)NC1=C(F)C=C(C(F)=C1)C1=C(C=CC=C1)S(N)(=O)=O)C1=CC=C2CCN=C(N)C2=C1 | null | methyl 1-(1-amino-3,4-dihydroisoquinolin-7-yl)-5-({2,5-difluoro-2'-sulfamoyl-[1,1'-biphenyl]-4-yl}carbamoyl)-1H-pyrazole-3-carboxylate | null | null | null |
InChI=1S/2C10H11NS.2HI.2I.2Pd/c2*1-8(2)11-7-12-10-6-4-3-5-9(10)11;;;;;;/h2*3-6,8H,1-2H3;2*1H;;;;/q2*-2;;;2*-1;2*+4/p-2 | BBEIWZLBBURGIP-UHFFFAOYSA-L | CC(C)N1C2=CC=CC=C2S[C--]1=[Pd+4]1([I-])[I-][Pd+4]([I-])([I-]1)=[C--]1SC2=CC=CC=C2N1C(C)C | C20H22I4N2Pd2S2 | null | null | null | null | null | null |
InChI=1S/C12H15N5O/c1-8-6-13-7-9(2)10(8)15-16-12(18)11-14-4-5-17(11)3/h4-7H,1-3H3,(H,13,15)(H,16,18) | BBEJBINHVVJSAQ-UHFFFAOYSA-N | CN1C=CN=C1C(=O)NNC1=C(C)C=NC=C1C | C12H15N5O | null | null | N'-(3,5-dimethylpyridin-4-yl)-1-methyl-1H-imidazole-2-carbohydrazide | null | null | null |
InChI=1S/C23H27N5O4S/c1-15-5-3-4-6-19(15)20-11-16-12-24-23(25-17-7-9-27(13-17)33(2,30)31)26-21(16)28(22(20)29)18-8-10-32-14-18/h3-6,11-12,17-18H,7-10,13-14H2,1-2H3,(H,24,25,26)/t17-,18?/m0/s1 | BBELANLAUTZWGC-ZENAZSQFSA-N | CC1=C(C=CC=C1)C1=CC2=CN=C(N[C@H]3CCN(C3)[S](C)(=O)=O)N=C2N(C2CCOC2)C1=O | C23H27N5O4S | CC1=C(C=CC=C1)C1=CC2=CN=C(NC3CCN(C3)S(C)(=O)=O)N=C2N(C2CCOC2)C1=O | 6-(2-methylphenyl)-2-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one | 2-{[(3S)-1-methanesulfonylpyrrolidin-3-yl]amino}-6-(2-methylphenyl)-8-(oxolan-3-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one | {"alternativeParents":["CHEMONTID:0004417","CHEMONTID:0001091","CHEMONTID:0001262","CHEMONTID:0001160","CHEMONTID:0004439","CHEMONTID:0001585","CHEMONTID:0001157","CHEMONTID:0004144","CHEMONTID:0001967","CHEMONTID:0000218","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:000244... | {"br":1,"ca":2,"ep":2,"in":1,"wo":1} | null |
InChI=1S/C24H21ClF3N7O2/c1-12-9-14(30-23(37)31-15-4-6-18(25)17(10-15)24(26,27)28)3-5-16(12)22-29-8-7-20(33-22)32-21-11-19(13(2)36)34-35-21/h3-11,13,36H,1-2H3,(H2,30,31,37)(H2,29,32,33,34,35) | BBELCMSUKJSVER-UHFFFAOYSA-N | CC1=C(C=CC(=C1)NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)C3=NC=CC(=N3)NC4=NNC(=C4)C(C)O | C24H21ClF3N7O2 | CC1=C(C=CC(=C1)NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)C3=NC=CC(=N3)NC4=NNC(=C4)C(C)O | 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-[[5-(1-hydroxyethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-3-methylphenyl]urea | 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-{[3-(1-hydroxyethyl)-1H-pyrazol-5-yl]amino}pyrimidin-2-yl)-3-methylphenyl]urea | null | {"us":2} | null |
InChI=1S/C10H10O3/c11-9-7-5-3-1-2-4-6(5)8(7)10(12)13-9/h1-2,5-8H,3-4H2/t5-,6+,7+,8- | BBENQAMPKYACCD-SOSBWXJGSA-N | [H][C@]12CC=CC[C@@]1([H])[C@]1([H])C(=O)OC(=O)[C@]21[H] | C10H10O3 | [H]C12CC=CCC1([H])C1([H])C(=O)OC(=O)C21[H] | null | (1R,2S,6R,7S)-4-oxatricyclo[5.4.0.0²,⁶]undec-9-ene-3,5-dione | null | null | null |
InChI=1S/2C31H29N2.C14H11N2.Ir/c2*1-20-11-10-14-23-27(20)24-17-22(21-12-6-4-7-13-21)18-25-28(24)33-26(19-32-29(23)33)31(30(25,2)3)15-8-5-9-16-31;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;/h2*4,6-7,10-13,17-19H,5,8-9,15-16H2,1-3H3;2-7,9-10H,1H3;/q2*-1;-3;+5/i2*2D3,3D3;1D3; | BBEOMKBQCNJWKJ-ULOYSLTRSA-N | C12=C3C(C)=CC=[C-]1[Ir+5]14(=[C--]5N(C6=CC=CC=C6N5C([2H])([2H])[2H])C5=CC=CC=[C-]15)([C-]1=CC=C(C5=C1C1=[N]4C=C4C6(C(C7=C(C5=CC(C5=CC=CC=C5)=C7)N14)(C([2H])([2H])[2H])C([2H])([2H])[2H])CCCCC6)C)[N]1=C2N2C4=C(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C5(CCCCC5)C2=C1)C=C(C1=CC=CC=C1)C=C34 | C76H69IrN6 | null | null | null | null | null | null |
InChI=1S/C29H28N2O2/c1-2-18-33-29(23-14-8-4-9-15-23,24-16-10-5-11-17-24)28(32)30-27-25-20-31(21-26(25)27)19-22-12-6-3-7-13-22/h1,3-17,25-27H,18-21H2,(H,30,32)/t25-,26+,27+ | BBERWWOTEAMMKM-UQWUFBTJSA-N | [H][C@@]12CN(CC3=CC=CC=C3)C[C@]1([H])[C@H]2NC(=O)C(OCC#C)(C1=CC=CC=C1)C1=CC=CC=C1 | C29H28N2O2 | [H]C12CN(CC3=CC=CC=C3)CC1([H])C2NC(=O)C(OCC#C)(C1=CC=CC=C1)C1=CC=CC=C1 | null | N-[(1R,5S,6S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2,2-diphenyl-2-(prop-2-yn-1-yloxy)acetamide | null | null | null |
InChI=1S/C60H38N2O/c1-4-13-39(14-5-1)46-27-29-53-54-30-28-47(36-56(54)52-22-11-10-21-51(52)55(53)35-46)44-19-12-20-45(31-44)50-33-48(40-15-6-2-7-16-40)32-49(34-50)41-23-25-42(26-24-41)57-37-59-58(38-61-57)62-60(63-59)43-17-8-3-9-18-43/h1-38H/i2D,6D,7D,15D,16D | BBEWSPTWGOZDES-RGKSOHIZSA-N | [2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=CC(=CC(=C1)C1=CC=C(C=C1)C1=NC=C2N=C(OC2=C1)C1=CC=CC=C1)C1=CC=CC(=C1)C1=CC2=C3C=CC=CC3=C3C=C(C=CC3=C2C=C1)C1=CC=CC=C1 | C60H38N2O | null | null | 2-phenyl-6-(4-{5-[(2,3,4,5,6-²H₅)phenyl]-3'-(7-phenyltriphenylen-2-yl)-[1,1'-biphenyl]-3-yl}phenyl)-[1,3]oxazolo[4,5-c]pyridine | null | null | null |
InChI=1S/C18H20N6O4/c1-27-13-3-4-14(21-17(13)28-2)20-12-9-15(22-24-8-6-19-16(12)24)23-7-5-11(10-23)18(25)26/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H,20,21)(H,25,26) | BBEYDPIGKUBGOK-UHFFFAOYSA-N | COC1=C(N=C(C=C1)NC2=CC(=NN3C2=NC=C3)N4CCC(C4)C(=O)O)OC | C18H20N6O4 | COC1=C(N=C(C=C1)NC2=CC(=NN3C2=NC=C3)N4CCC(C4)C(=O)O)OC | 1-[8-[(5,6-dimethoxypyridin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidine-3-carboxylic acid | 1-{8-[(5,6-dimethoxypyridin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl}pyrrolidine-3-carboxylic acid | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0000283","CHEMONTID:0001924","CHEMONTID:0000128","CHEMONTID:0002311","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents... | {"jp":1,"wo":1,"cn":2,"ca":1,"us":2} | null |
InChI=1S/C11H12N2S/c1-13(2)11(14)10-6-4-3-5-9(10)7-8-12/h3-6H,7H2,1-2H3 | BBEYDWPWDLASKL-UHFFFAOYSA-N | CN(C)C(=S)C1=C(CC#N)C=CC=C1 | C11H12N2S | null | null | 2-(cyanomethyl)-N,N-dimethylbenzene-1-carbothioamide | null | null | null |
InChI=1S/C24H30N4O4S/c1-4-18-15-24(3,5-2)28(17-18)23(30)27-33(31,32)21-10-8-19(9-11-21)12-14-26-22(29)20-7-6-13-25-16-20/h6-11,13,16-17H,4-5,12,14-15H2,1-3H3,(H,26,29)(H,27,30) | BBFANNBERZPBEJ-UHFFFAOYSA-N | CCC1=CN(C(=O)N[S](=O)(=O)C2=CC=C(CCNC(=O)C3=CN=CC=C3)C=C2)C(C)(CC)C1 | C24H30N4O4S | null | null | N-[2-(4-{[(2,4-diethyl-2-methyl-2,3-dihydro-1H-pyrrole-1-carbonyl)amino]sulfonyl}phenyl)ethyl]pyridine-3-carboxamide | null | null | null |
InChI=1S/C17H12Cl2F3N3O/c1-3-5-11-14(9-23)24-25(16(11)26-6-4-2)15-12(18)7-10(8-13(15)19)17(20,21)22/h3-4,7-8H,1-2,5-6H2 | BBFAVRIJKQMFRN-UHFFFAOYSA-N | FC(F)(F)C1=CC(Cl)=C(N2N=C(C#N)C(CC=C)=C2OCC=C)C(Cl)=C1 | C17H12Cl2F3N3O | null | null | 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(prop-2-en-1-yl)-5-(prop-2-en-1-yloxy)-1H-pyrazole-3-carbonitrile | null | null | null |
InChI=1S/C16H13ClO2/c17-12-6-7-14-15(10-12)19-9-8-13(16(14)18)11-4-2-1-3-5-11/h1-7,10,13H,8-9H2 | BBFBDRSFNGSGQG-UHFFFAOYSA-N | ClC1=CC=C2C(OCCC(C3=CC=CC=C3)C2=O)=C1 | C16H13ClO2 | null | null | 8-chloro-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-one | null | null | null |
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