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/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6-,7+,8-,9+,10+,11-,12-/m1/s1 | AYRXSINWFIIFAE-OOTFEHQKSA-N | OC[C@H]1O[C@@H](OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O)[C@H](O)[C@@H](O)[C@H]1O | C12H22O11 | OCC1OC(OCC(O)C(O)C(O)C(O)C=O)C(O)C(O)C1O | null | (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal | null | null | null |
InChI=1S/C44H69N9O17S/c1-19(2)31(45)39(64)52-33(21(5)54)41(66)47-25(13-15-29(57)58)36(61)48-27(17-24-11-9-8-10-12-24)38(63)46-26(14-16-30(59)60)37(62)51-34(22(6)55)43(68)53-35(23(7)56)42(67)50-32(20(3)4)40(65)49-28(18-71)44(69)70/h8-12,19-23,25-28,31-35,54-56,71H,13-18,45H2,1-7H3,(H,46,63)(H,47,66)(H,48,61)(H,49,65)(H,... | AYSACFHIJWKLAV-SRQBBKHOSA-N | CC(C)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(O)=O | C44H69N9O17S | null | null | (4S)-4-[(2S,3R)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxybutanamido]-4-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1S,2R)-1-{[(1S,2R)-1-{[(1S)-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]carbamoyl}-2-phenylethyl]carbamoyl}butanoic acid | null | null | null |
InChI=1S/C18H17FN2O2.C14H20ClNO2/c1-9-5-6-13-10(2)7-12(19)8-14(13)15(9)16-17(22)11(3)20-21(4)18(16)23;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h5-8,22H,1-4H3;6-8H,4-5,9-10H2,1-3H3 | AYSCGFIKODUSCD-UHFFFAOYSA-N | CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C.CN1N=C(C)C(O)=C(C1=O)C1=C(C)C=CC2=C1C=C(F)C=C2C | C32H37ClFN3O4 | null | null | 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide; 4-(7-fluoro-2,5-dimethylnaphthalen-1-yl)-5-hydroxy-2,6-dimethyl-2,3-dihydropyridazin-3-one | null | null | null |
InChI=1S/C74H72N4O14/c1-39(2)29-55(73(83)85-27-25-75-35-49-37-87-49)77-69(79)51-31-57(89-45-17-9-41(5)10-18-45)63-65-59(91-47-21-13-43(7)14-22-47)33-53-62-54(72(82)78(71(53)81)56(30-40(3)4)74(84)86-28-26-76-36-50-38-88-50)34-60(92-48-23-15-44(8)16-24-48)66(68(62)65)64-58(90-46-19-11-42(6)12-20-46)32-52(70(77)80)61(51)6... | AYSDFWPWSLNALG-UHFFFAOYSA-N | CC1=CC=C(C=C1)OC2=C3C4=C(C=C5C6=C4C(=C(C=C6C(=O)N(C5=O)C(CC(C)C)C(=O)OCCNCC7CO7)OC8=CC=C(C=C8)C)C9=C(C=C1C(=C39)C(=C2)C(=O)N(C1=O)C(CC(C)C)C(=O)OCCNCC1CO1)OC1=CC=C(C=C1)C)OC1=CC=C(C=C1)C | C74H72N4O14 | CC1=CC=C(C=C1)OC2=C3C4=C(C=C5C6=C4C(=C(C=C6C(=O)N(C5=O)C(CC(C)C)C(=O)OCCNCC7CO7)OC8=CC=C(C=C8)C)C9=C(C=C1C(=C39)C(=C2)C(=O)N(C1=O)C(CC(C)C)C(=O)OCCNCC1CO1)OC1=CC=C(C=C1)C)OC1=CC=C(C=C1)C | 2-(oxiran-2-ylmethylamino)ethyl 4-methyl-2-[18-[4-methyl-1-[2-(oxiran-2-ylmethylamino)ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate | 2-{[(oxiran-2-yl)methyl]amino}ethyl 4-methyl-2-{18-[4-methyl-1-(2-{[(oxiran-2-yl)methyl]amino}ethoxy)-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.2��,���.0��,����.0���,���.0����,����.0�����,�����]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl}pentano... | null | null | null |
InChI=1S/C26H25NO4/c1-17-7-10-20(11-8-17)27-25(19-9-14-23-24(15-19)31-16-30-23)21(26(27)29)12-13-22(28)18-5-3-2-4-6-18/h2-11,14-15,21-22,25,28H,12-13,16H2,1H3 | AYSKFMQIFIEBIS-UHFFFAOYSA-N | CC1=CC=C(C=C1)N1C(C(CCC(O)C2=CC=CC=C2)C1=O)C1=CC=C2OCOC2=C1 | C26H25NO4 | null | null | 4-(2H-1,3-benzodioxol-5-yl)-3-(3-hydroxy-3-phenylpropyl)-1-(4-methylphenyl)azetidin-2-one | null | null | null |
InChI=1S/C25H25N9S/c1-3-20-19-9-11-33(22-8-7-17(14-28-22)23-27-10-12-32(23)2)15-21(19)34(31-20)18-6-4-5-16(13-18)24-29-30-25(26)35-24/h4-8,10,12-14H,3,9,11,15H2,1-2H3,(H2,26,30) | AYSPBKXBEWNLOK-UHFFFAOYSA-N | CCC1=NN(C2=C1CCN(C2)C1=CC=C(C=N1)C1=NC=CN1C)C1=CC(=CC=C1)C1=NN=C(N)S1 | C25H25N9S | null | null | 5-(3-{3-ethyl-6-[5-(1-methyl-1H-imidazol-2-yl)pyridin-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl}phenyl)-1,3,4-thiadiazol-2-amine | null | null | null |
InChI=1S/C41H64N12O14/c1-19(2)31(38(64)49-25(40(66)67)12-9-15-46-41(44)45)53-39(65)32(20(3)4)52-33(59)21(5)47-36(62)26(17-28(43)54)51-35(61)24(13-14-29(55)56)48-37(63)27(18-30(57)58)50-34(60)23(42)16-22-10-7-6-8-11-22/h6-8,10-11,19-21,23-27,31-32H,9,12-18,42H2,1-5H3,(H2,43,54)(H,47,62)(H,48,63)(H,49,64)(H,50,60)(H,51,6... | AYSPUIZSHXVVBM-GVMYPRIVSA-N | CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O | C41H64N12O14 | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-carboxypropanamido]-4-carboxybutanamido]-3-carbamoylpropanamido]propanamido]-3-methylbutanamido]-3-methylbutanamido]-5-carbamimidamidopentanoic acid | null | null | null |
InChI=1S/C19H17F4N5O4S/c1-2-33(30,31)16-14(25-12-7-10(13(20)21)3-6-26(12)16)28-18(29)27-9-24-15(32-17(22)23)11(27)8-19(28)4-5-19/h3,6-7,9,13,17H,2,4-5,8H2,1H3 | AYSUWTLHXNGUBA-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C(F)F)N1C(=O)N2C=NC(OC(F)F)=C2CC11CC1 | C19H17F4N5O4S | null | null | 1'-(difluoromethoxy)-6'-[7-(difluoromethyl)-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-6',8'-dihydro-5'H-spiro[cyclopropane-1,7'-imidazo[1,5-c]pyrimidin]-5'-one | null | null | null |
InChI=1S/C28H30N4O4/c1-35-19-6-7-20-22(18-19)27(34)25-21-4-2-3-5-23(21)29-28(26(20)25)32-12-10-31(11-13-32)24(33)8-9-30-14-16-36-17-15-30/h2-7,18H,8-17H2,1H3 | AYSWHGBNDBAXGD-UHFFFAOYSA-N | COC1=CC2=C(C=C1)C3=C(C2=O)C4=CC=CC=C4N=C3N5CCN(CC5)C(=O)CCN6CCOCC6 | C28H30N4O4 | COc1ccc2c(c1)C(=O)c1c-2c(N2CCN(C(=O)CCN3CCOCC3)CC2)nc2ccccc12 | 9-methoxy-6-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]indeno[1,2-c]quinolin-11-one | 9-methoxy-6-{4-[3-(morpholin-4-yl)propanoyl]piperazin-1-yl}-11H-indeno[1,2-c]quinolin-11-one | {"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0000053","CHEMONTID:0001878","CHEMONTID:0001322","CHEMONTID:0000138","CHEMONTID:0003670","CHEMONTID:0003901","CHEMONTID:0000283","CHEMONTID:0000128","CHEMONTID:0003886","CHEMONTID:0000392","CHEMONTID:0004144","CHEMONTID:0001664","CHEMONTID:0002239","CHEMONTID:000116... | null | null |
InChI=1S/C22H24N2O3S/c1-14(25)26-16-9-10-17-18(11-16)27-19(15-7-5-4-6-8-15)12-22(17)13-21(2,3)23-20(28)24-22/h4-11,19H,12-13H2,1-3H3,(H2,23,24,28) | AYSYGLFCZRLLKZ-UHFFFAOYSA-N | CC(=O)OC1=CC=C2C(OC(CC22CC(C)(C)NC(=S)N2)C2=CC=CC=C2)=C1 | C22H24N2O3S | CC(=O)Oc1ccc2c(c1)OC(c1ccccc1)CC21CC(C)(C)N=C(S)N1 | (4,4-dimethyl-2'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate | 4',4'-dimethyl-2-phenyl-6'-sulfanylidene-2,3-dihydrospiro[1-benzopyran-4,2'-[1,5]diazinan]-7-yl acetate | {"alternativeParents":["CHEMONTID:0003410","CHEMONTID:0000128","CHEMONTID:0002389","CHEMONTID:0002279","CHEMONTID:0001209","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"... | null | null |
InChI=1S/C30H24F3N5O3/c1-19-7-6-10-27(38-30(39)37(2)35-36-38)25(19)18-40-28-12-11-22(15-26(28)33)29(21-8-4-3-5-9-21)34-41-17-20-13-23(31)16-24(32)14-20/h3-16H,17-18H2,1-2H3 | AYSZBUQKMXUJBJ-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(F)C=C(C=C2)C(=NOCC2=CC(F)=CC(F)=C2)C2=CC=CC=C2)C(C)=CC=C1 | C30H24F3N5O3 | null | null | 1-(2-{[4-({[(3,5-difluorophenyl)methoxy]imino}(phenyl)methyl)-2-fluorophenoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C36H62N10O14/c1-16(2)12-21(30(53)40-18(5)36(59)60)42-34(57)28(19(6)49)45-26(51)13-39-29(52)20(9-10-25(37)50)41-31(54)22(14-47)43-32(55)24-8-7-11-46(24)35(58)23(15-48)44-33(56)27(38)17(3)4/h16-24,27-28,47-49H,7-15,38H2,1-6H3,(H2,37,50)(H,39,52)(H,40,53)(H,41,54)(H,42,57)(H,43,55)(H,44,56)(H,45,51)(H,59,60)/t18-... | AYTCBSCONPPDOW-AVNYYUKMSA-N | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(O)=O | C36H62N10O14 | null | null | (2S)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-4-carbamoylbutanamido]acetamido}-3-hydroxybutanamido]-4-methylpentanamido]propanoic acid | null | null | null |
InChI=1S/C33H56N10O15/c1-6-15(4)26(43-33(58)27(16(5)45)41-22(48)11-36-21(47)10-37-28(53)17(34)13-44)32(57)42-25(14(2)3)31(56)39-18(7-8-23(49)50)30(55)40-19(9-20(35)46)29(54)38-12-24(51)52/h14-19,25-27,44-45H,6-13,34H2,1-5H3,(H2,35,46)(H,36,47)(H,37,53)(H,38,54)(H,39,56)(H,40,55)(H,41,48)(H,42,57)(H,43,58)(H,49,50)(H,51... | AYTDKLRVYMCIHC-SOBIDEFUSA-N | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(O)=O | C33H56N10O15 | null | null | (4S)-4-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-(2-{2-[(2S)-2-amino-3-hydroxypropanamido]acetamido}acetamido)-3-hydroxybutanamido]-3-methylpentanamido]-3-methylbutanamido]-4-{[(1S)-2-carbamoyl-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid | null | null | null |
InChI=1S/C19H13F3N4O2/c1-12-11-14(17-24-18(28-26-17)19(20,21)22)7-8-15(12)16(25-27-10-9-23)13-5-3-2-4-6-13/h2-8,11H,10H2,1H3 | AYTLBPPUMFJZEA-UHFFFAOYSA-N | CC1=C(C=CC(=C1)C1=NOC(=N1)C(F)(F)F)C(=NOCC#N)C1=CC=CC=C1 | C19H13F3N4O2 | null | null | 2-{[({2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}(phenyl)methylidene)amino]oxy}acetonitrile | null | null | null |
InChI=1S/C16H20ClN3O3/c1-19-8-6-14(11-7-9-23-10-11)20(16(19)22)15(21)18-13-5-3-2-4-12(13)17/h2-5,11,14H,6-10H2,1H3,(H,18,21) | AYTSUZBBQWIWKE-UHFFFAOYSA-N | CN1CCC(C2CCOC2)N(C(=O)NC2=C(Cl)C=CC=C2)C1=O | C16H20ClN3O3 | null | null | N-(2-chlorophenyl)-3-methyl-2-oxo-6-(oxolan-3-yl)-1,3-diazinane-1-carboxamide | null | null | null |
InChI=1S/C31H35Cl2N3O4S/c1-21-2-14-27(15-3-21)35-31(38)36-41(39,40)28-16-4-22(5-17-28)18-19-34-30(37)20-29(23-6-10-25(32)11-7-23)24-8-12-26(33)13-9-24/h4-13,16-17,21,27,29H,2-3,14-15,18-20H2,1H3,(H,34,37)(H2,35,36,38)/t21-,27- | AYTXETKQXAUWLM-GBWRQWNLSA-N | C[C@H]1CC[C@@H](CC1)NC(=O)N[S](=O)(=O)C1=CC=C(CCNC(=O)CC(C2=CC=C(Cl)C=C2)C2=CC=C(Cl)C=C2)C=C1 | C31H35Cl2N3O4S | null | null | 3,3-bis(4-chlorophenyl)-N-(2-{4-[({[(1r,4r)-4-methylcyclohexyl]carbamoyl}amino)sulfonyl]phenyl}ethyl)propanamide | null | null | null |
InChI=1S/C22H34N6O12/c1-10(21(38)28-6-2-3-14(28)20(37)26-12(22(39)40)7-17(33)34)24-19(36)13(9-29)27-18(35)11(4-5-16(31)32)25-15(30)8-23/h10-14,29H,2-9,23H2,1H3,(H,24,36)(H,25,30)(H,26,37)(H,27,35)(H,31,32)(H,33,34)(H,39,40)/t10-,11-,12-,13-,14-/m0/s1 | AYUATYVJDMUXLJ-PEDHHIEDSA-N | C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(O)=O | C22H34N6O12 | null | null | (2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-carboxybutanamido]-3-hydroxypropanamido]propanoyl]pyrrolidin-2-yl]formamido}butanedioic acid | null | null | null |
InChI=1S/C25H26F4N2O4/c1-6-34-19-9-7-8-16(12-21(32)33-5)18(19)13-35-20-11-14(2)17(10-15(20)3)23-22(25(27,28)29)24(26)31(4)30-23/h7-11H,6,12-13H2,1-5H3 | AYUBQBVPLHMFED-UHFFFAOYSA-N | CCOC1=CC=CC(CC(=O)OC)=C1COC1=CC(C)=C(C=C1C)C1=NN(C)C(F)=C1C(F)(F)F | C25H26F4N2O4 | null | null | methyl 2-[3-ethoxy-2-({4-[5-fluoro-1-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2,5-dimethylphenoxy}methyl)phenyl]acetate | null | null | null |
InChI=1S/C48H74N2O12/c1-15-36-48(11)38(28(3)26-57-48)30(5)39(51)27(2)23-47(10,56-21-17-19-34-18-16-20-49-25-34)43(62-45-40(52)35(50(12)13)22-29(4)58-45)31(6)41(32(7)44(54)60-36)61-37-24-46(9,55-14)42(53)33(8)59-37/h16,18,20,25,27,29-33,35-38,40-43,45,52-53H,3,15,21-24,26H2,1-2,4-14H3/t27-,29-,30?,31+,32?,33+,35+,36-,37... | AYUCGDHZQIAADF-QYAWFIDDSA-N | [H][C@@]12C(C)C(=O)[C@H](C)C[C@@](C)(OCC#CC3=CN=CC=C3)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)C(C)C(=O)O[C@H](CC)[C@@]1(C)OCC2=C | C48H74N2O12 | [H]C12C(C)C(=O)C(C)CC(C)(OCC#CC3=CN=CC=C3)C(OC3OC(C)CC(C3O)N(C)C)C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C1(C)OCC2=C | null | (3aS,6R,8R,9R,10S,11S,15R,15aS)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-15-ethyl-11-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-4,6,8,10,12,15a-hexamethyl-3-methylidene-8-{[3-(pyridin-3-yl)prop-2-yn-1-yl]oxy}-tetradecahydro-2H-furo[2,3-c]oxacyclotetradecane-5,13-dione | null | null | null |
InChI=1S/C27H29NO2/c1-11-15(2)16(3)17(4)18(5)19(6)20(7)21(8)22(9)23-12-13-24-25(14-23)27(30)28(10)26(24)29/h11-12,24-25H,1-9,13-14H2,10H3/t24-,25+/m1/s1 | AYUCZPLJVHVSIO-XCWNELLESA-N | [H][C@@]12CC=C(C[C@]1([H])C(=O)N(C)C2=O)C(=C)C(=C)C(=C)C(=C)C(=C)C(=C)C(=C)C(=C)C=C | C27H29NO2 | null | null | (3aS,7aR)-5-(3,4,5,6,7,8,9-heptamethylideneundeca-1,10-dien-2-yl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione | null | null | null |
InChI=1S/C39H65N9O16S/c1-6-19(4)30(47-34(58)23(10-12-29(53)54)43-32(56)21(40)15-49)38(62)48-13-7-8-27(48)37(61)45-25(16-50)35(59)46-26(17-65)36(60)41-20(5)31(55)42-22(9-11-28(51)52)33(57)44-24(39(63)64)14-18(2)3/h18-27,30,49-50,65H,6-17,40H2,1-5H3,(H,41,60)(H,42,55)(H,43,56)(H,44,57)(H,45,61)(H,46,59)(H,47,58)(H,51,52)... | AYUGKAJIEHQDKU-FVAWXPFKSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O | C39H65N9O16S | null | null | (4S)-4-[(2S)-2-amino-3-hydroxypropanamido]-4-{[(2S,3S)-1-[(2S)-2-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1S)-1-carboxy-3-methylbutyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl}butanoic acid | null | null | null |
InChI=1S/C17H20Cl2N2O3S/c1-3-21(14-6-4-5-12(2)9-14)8-7-20-25(23,24)16-11-13(18)10-15(19)17(16)22/h4-6,9-11,20,22H,3,7-8H2,1-2H3 | AYUGRQJDVIBAMY-UHFFFAOYSA-N | CCN(CCN[S](=O)(=O)C1=C(O)C(Cl)=CC(Cl)=C1)C1=CC(C)=CC=C1 | C17H20Cl2N2O3S | CCN(CCNS(=O)(=O)C1=CC(=CC(=C1O)Cl)Cl)C2=CC=CC(=C2)C | 3,5-dichloro-N-[2-(N-ethyl-3-methylanilino)ethyl]-2-hydroxybenzenesulfonamide | 3,5-dichloro-N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-hydroxybenzene-1-sulfonamide | {"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0002772","CHEMONTID:0002771","CHEMONTID:0002564","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0003964","CHEMONTID:0001585","CHEMONTID:0001030","CHEMONTID:0003137","CHEMONTID:0000323","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"... | {"wo":2} | null |
InChI=1S/C22H19F6N5O3S/c1-10-17(33(32-20(10)37-3)16-8-12(18(29)34)4-5-30-16)11(2)31-19(35)13-6-14(21(23,24)25)9-15(7-13)36-22(26,27)28/h4-9,11H,1-3H3,(H2,29,34)(H,31,35)/t11-/m1/s1 | AYUHOWHYVXGHSS-LLVKDONJSA-N | CSC1=NN(C([C@@H](C)NC(=O)C2=CC(=CC(OC(F)(F)F)=C2)C(F)(F)F)=C1C)C1=CC(=CC=N1)C(N)=O | C22H19F6N5O3S | null | null | 2-[4-methyl-3-(methylsulfanyl)-5-[(1R)-1-{[3-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]formamido}ethyl]-1H-pyrazol-1-yl]pyridine-4-carboxamide | null | null | null |
InChI=1S/C28H39NO2S2/c1-8-9-13-21(2)22(3)33-27(18-19-32-24-15-12-14-23(20-24)30-7)29-25-16-10-11-17-26(25)31-28(4,5)6/h10-12,14-22H,8-9,13H2,1-7H3/b19-18+,29-27? | AYUMYOVVBZTITM-UYYVZCORSA-N | CCCCC(C)C(C)SC(\C=C\SC1=CC(OC)=CC=C1)=NC1=C(OC(C)(C)C)C=CC=C1 | C28H39NO2S2 | null | null | (2E)-N-[2-(tert-butoxy)phenyl]-3-[(3-methoxyphenyl)sulfanyl]-1-[(3-methylheptan-2-yl)sulfanyl]prop-2-en-1-imine | null | null | null |
InChI=1S/C18H15Cl2NO2/c1-2-3-11-23-17(22)12-13-7-4-5-10-16(13)21-18-14(19)8-6-9-15(18)20/h2-11,21H,1,12H2/b11-3+ | AYUNGWXAUMVYJD-QDEBKDIKSA-N | C=C/C=C/OC(=O)CC1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl | C18H15Cl2NO2 | C=CC=COC(=O)CC1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl | [(1E)-buta-1,3-dienyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate | (1E)-buta-1,3-dien-1-yl 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetate | null | null | null |
InChI=1S/2C19H19N3O2.Gd.3NO3/c2*1-14-16(13-20-17-11-7-8-12-18(17)24-3)19(23)22(21(14)2)15-9-5-4-6-10-15;;3*2-1(3)4/h2*4-13H,1-3H3;;;;/q;;+3;3*-1 | AYUPVGKPDBAKQB-UHFFFAOYSA-N | C12=[O][Gd+3]3([N](C4=C(OC)C=CC=C4)=CC1=C(C)N(C)N2C1=CC=CC=C1)([N](C1=C(OC)C=CC=C1)=CC1=C(C)N(C)N(C1=[O]3)C1=CC=CC=C1)([O-][N](=O)=O)([O-][N](=O)=O)[O-][N](=O)=O | C38H38GdN9O13 | null | null | null | null | null | null |
InChI=1S/C10H15ClO/c1-2-5-10(12)8-6-3-4-7-9(8)11/h2-7H2,1H3 | AYUQIUWIBYMGJV-UHFFFAOYSA-N | CCCC(=O)C1=C(Cl)CCCC1 | C10H15ClO | null | null | 1-(2-chlorocyclohex-1-en-1-yl)butan-1-one | null | null | null |
InChI=1S/C16H9N3O2S2/c20-19(21)11-5-1-4-10-14(11)18-16(13-7-3-9-23-13)15(17-10)12-6-2-8-22-12/h1-9H | AYUVLLZLJCWFLW-UHFFFAOYSA-N | C1=CC2=C(C(=C1)[N+](=O)[O-])N=C(C(=N2)C3=CC=CS3)C4=CC=CS4 | C16H9N3O2S2 | C1=CC2=C(C(=C1)[N+](=O)[O-])N=C(C(=N2)C3=CC=CS3)C4=CC=CS4 | 5-nitro-2,3-dithiophen-2-ylquinoxaline | 5-nitro-2,3-bis(thiophen-2-yl)quinoxaline | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004612","CHEMONTID:0000067","CHEMONTID:0002448","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"substituents... | {"jp":4,"ep":6,"us":6} | null |
InChI=1S/C64H42N2O/c1-5-17-43(18-6-1)54-40-56(44-19-7-2-8-20-44)63(47-21-9-3-10-22-47)57(41-54)45-31-33-46(34-32-45)59-42-60(66-64(65-59)48-23-11-4-12-24-48)53-28-16-27-51(38-53)49-25-15-26-50(37-49)52-35-36-62-58(39-52)55-29-13-14-30-61(55)67-62/h1-42H | AYUXVOCYHHNJRP-UHFFFAOYSA-N | O1C2=CC=CC=C2C2=CC(=CC=C12)C1=CC=CC(=C1)C1=CC=CC(=C1)C1=CC(=NC(=N1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=C(C2=CC=CC=C2)C(=CC(=C1)C1=CC=CC=C1)C1=CC=CC=C1 | C64H42N2O | O1C2=CC=CC=C2C2=CC(=CC=C12)C1=CC=CC(=C1)C1=CC=CC(=C1)C1=CC(=NC(=N1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=C(C2=CC=CC=C2)C(=CC(=C1)C1=CC=CC=C1)C1=CC=CC=C1 | null | 4-(4-{2,5-diphenyl-[1,1'-biphenyl]-3-yl}phenyl)-6-(3'-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-[1,1'-biphenyl]-3-yl)-2-phenylpyrimidine | null | null | null |
InChI=1S/C31H29B2F10NO2/c1-29(2,3)44-14-33(17-19(34)23(38)27(42)24(39)20(17)35,18-21(36)25(40)28(43)26(41)22(18)37)16(13-15-11-9-8-10-12-15)32-45-30(4,5)31(6,7)46-32/h8-12,16H,13H2,1-7H3 | AYUZKSSCYZHAGK-UHFFFAOYSA-N | CC(C)(C)[N+]#[C-][B+3]([CH-](CC1=CC=CC=C1)B1OC(C)(C)C(C)(C)O1)([C-]1=C(F)C(F)=C(F)C(F)=C1F)[C-]1=C(F)C(F)=C(F)C(F)=C1F | C31H29B2F10NO2 | null | null | 1-{[(tert-butylazaniumylidyne)methanuidyl](2,3,4,5,6-pentafluorobenzen-1-uid-1-yl)[2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethan-1-uid-1-yl]-λ¹-boranetriiumyl}-2,3,4,5,6-pentafluorobenzen-1-uide | null | null | null |
InChI=1S/C16H24Cl2N2O3.ClH/c1-4-5-6-8-22-12-10-13(17)15(14(18)11-12)19-16(21)23-9-7-20(2)3;/h10-11H,4-9H2,1-3H3,(H,19,21);1H | AYUZUQYNRVPRHN-UHFFFAOYSA-N | Cl.CCCCCOC1=CC(Cl)=C(NC(=O)OCCN(C)C)C(Cl)=C1 | C16H25Cl3N2O3 | null | null | 2-(dimethylamino)ethyl N-[2,6-dichloro-4-(pentyloxy)phenyl]carbamate hydrochloride | null | null | null |
InChI=1S/2C6H8B.CO.Ti/c2*1-7-5-3-2-4-6-7;1-2;/h2*2-6H,1H3;;/q2*-1;;+2 | AYVBYKBMLHPTLS-UHFFFAOYSA-N | [B]12([CH]3=[CH]4[CH]5=[CH]6[Ti++]134513457([B]8([CH]1=[CH]3[CH]4=[CH]5[CH-]78)C)(C#[O])[CH-]26)C | C13H16B2OTi | [B]12([CH]3=[CH]4[CH]5=[CH]6[Ti++]134513457([B]8([CH]1=[CH]3[CH]4=[CH]5[CH-]78)C)(C#[O])[CH-]26)C | null | 1-(hydroxymethyl)-2,2'-dimethyl-2λ⁴,2'λ⁴-dibora-1-titana-1,1'-spirobi[hexacyclo[3.2.0.0¹,³.0¹,⁴.0¹,⁶.0²,⁷]heptane]-3,3',5,5'-tetraene-1,1-bis(ylium)-7,7'-diuide | null | null | null |
InChI=1S/C56H36N4/c1-3-19-41-37(15-1)17-13-29-47(41)59-53-33-31-40(58-51-27-11-7-23-45(51)46-24-8-12-28-52(46)58)36-56(53)60(48-30-14-18-38-16-2-4-20-42(38)48)54-34-32-39(35-55(54)59)57-49-25-9-5-21-43(49)44-22-6-10-26-50(44)57/h1-36H | AYVCXGYBLIFWFJ-UHFFFAOYSA-N | C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=C2N(C3=CC=CC4=C3C=CC=C4)C3=CC(=CC=C3N(C3=CC=CC4=C3C=CC=C4)C2=C1)N1C2=CC=CC=C2C2=CC=CC=C12 | C56H36N4 | C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=C2N(C3=CC=CC4=C3C=CC=C4)C3=CC(=CC=C3N(C3=CC=CC4=C3C=CC=C4)C2=C1)N1C2=CC=CC=C2C2=CC=CC=C12 | null | 2,7-bis(9H-carbazol-9-yl)-5,10-bis(naphthalen-1-yl)-5,10-dihydrophenazine | null | null | null |
InChI=1S/C21H17N3O4/c1-25-17-5-3-13(7-19(17)26-2)16-11-23-10-14(9-22)21(16)24-15-4-6-18-20(8-15)28-12-27-18/h3-8,10-11H,12H2,1-2H3,(H,23,24) | AYVCYBNEDAUCGX-UHFFFAOYSA-N | COC1=C(C=C(C=C1)C2=C(C(=CN=C2)C#N)NC3=CC4=C(C=C3)OCO4)OC | C21H17N3O4 | COC1=C(C=C(C=C1)C2=C(C(=CN=C2)C#N)NC3=CC4=C(C=C3)OCO4)OC | 4-(1,3-benzodioxol-5-ylamino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile | 4-[(2H-1,3-benzodioxol-5-yl)amino]-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile | {"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0000296","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0003972","CHEMONTID:0000283","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0002451","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:0004557","CHEMONTID:000415... | {"ca":2,"ep":2,"jp":1,"us":1,"wo":2} | null |
InChI=1S/C11H12N2O/c1-3-9-4-6-10(7-5-9)11-12-8(2)13-14-11/h4-7H,3H2,1-2H3 | AYVFKRGRKMAYCG-UHFFFAOYSA-N | CCC1=CC=C(C=C1)C2=NC(=NO2)C | C11H12N2O | CCC1=CC=C(C=C1)C2=NC(=NO2)C | 5-(4-ethylphenyl)-3-methyl-1,2,4-oxadiazole | null | null | {"us":4} | null |
InChI=1S/C21H22ClFO5/c1-4-10-27-15-7-9-18(23)16(12-15)14-6-8-17(22)19(11-14)28-20(13-25-3)21(24)26-5-2/h6-9,11-13H,4-5,10H2,1-3H3/b20-13- | AYVFYQWBKKNXFC-MOSHPQCFSA-N | CCCOC1=CC=C(F)C(=C1)C1=CC(O\C(=C/OC)C(=O)OCC)=C(Cl)C=C1 | C21H22ClFO5 | null | null | ethyl (2Z)-2-({4-chloro-2'-fluoro-5'-propoxy-[1,1'-biphenyl]-3-yl}oxy)-3-methoxyprop-2-enoate | null | null | null |
InChI=1S/C10H19ClO5/c1-12-5-6-7(13-2)8(14-3)9(15-4)10(11)16-6/h6-10H,5H2,1-4H3/t6-,7-,8+,9+,10-/m1/s1/i10D | AYVGBFNKMYRAHI-LIRQXBLISA-N | [2H][C@]1(Cl)O[C@H](COC)[C@@H](OC)[C@H](OC)[C@@H]1OC | C10H19ClO5 | null | null | (2R,3S,4S,5R,6R)-2-chloro-3,4,5-trimethoxy-6-(methoxymethyl)(2-²H)oxane | null | null | null |
InChI=1S/C83H106Cl3N13O15S/c1-12-47(2)70-78(108)94-65(41-53-24-19-27-58(85)38-53)80(110)97(9)49(4)73(103)96-71(50(5)100)79(109)91-64(44-55-46-87-61-30-17-16-29-60(55)61)76(106)92-66(42-54-25-20-28-59(86)39-54)81(111)98(10)68(43-51-21-14-13-15-22-51)77(107)89-62(33-36-115(11,113)114)74(104)90-63(40-52-23-18-26-57(84)37-... | AYVNVPWXTSBZEY-VNZPTPHQSA-N | [H][C@]1(NC(=O)[C@H](C)N(C)C(=O)[C@H](CC2=CC(Cl)=CC=C2)NC(=O)[C@@]([H])(NC(=O)[C@H](C)NC(=O)C[C@H](NC(=O)[C@H](CC2=CC(Cl)=CC=C2)NC(=O)[C@H](CC[S](C)(=O)=O)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC2=CC(Cl)=CC=C2)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC1=O)C(=O)N1CCC(CC1)C(C)(C)C)[C@@H](C)CC)[C@@H](C)O | C83H106Cl3N13O15S | null | null | (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-9-benzyl-27-[(2S)-butan-2-yl]-34-(4-tert-butylpiperidine-1-carbonyl)-3,12,24-tris[(3-chlorophenyl)methyl]-18-[(1R)-1-hydroxyethyl]-15-[(1H-indol-3-yl)methyl]-6-(2-methanesulfonylethyl)-10,21,22,30-tetramethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotetratriacontan-2,5,8,11... | null | null | null |
InChI=1S/C16H14F2N4O3S/c1-10-6-21-22(9-10)13-5-3-4-12(15(17)18)14(13)25-16-19-7-11(8-20-16)26(2,23)24/h3-9,15H,1-2H3 | AYVNVWCCMYKIFA-UHFFFAOYSA-N | CC1=CN(N=C1)C1=C(OC2=NC=C(C=N2)[S](C)(=O)=O)C(=CC=C1)C(F)F | C16H14F2N4O3S | null | null | 2-[2-(difluoromethyl)-6-(4-methyl-1H-pyrazol-1-yl)phenoxy]-5-methanesulfonylpyrimidine | null | null | null |
InChI=1S/C21H13N3O3/c1-22-16-8-9-17-19-18(12-4-2-3-5-13(12)21(25)20(16)19)14-10-11(24(26)27)6-7-15(14)23-17/h2-10,22H,1H3 | AYVNXUJTNUDFEM-UHFFFAOYSA-N | CNC1=C2C(=O)C3=CC=CC=C3C3=C4C=C(C=CC4=NC(C=C1)=C23)[N](=O)=O | C21H13N3O3 | CNC1=C2C(=O)C3=CC=CC=C3C3=C4C=C(C=CC4=NC(C=C1)=C23)N(=O)=O | null | 12-(methylamino)-4-nitro-8-azapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁵,²⁰]henicosa-1,3,5,7,9(21),10,12,15,17,19-decaen-14-one | null | null | null |
InChI=1S/C49H31N3O/c1-3-11-32(12-4-1)34-15-9-17-40(28-34)47-50-48(41-18-10-16-35(29-41)39-25-26-44-43-19-7-8-20-45(43)53-46(44)31-39)52-49(51-47)42-24-23-37-27-36(21-22-38(37)30-42)33-13-5-2-6-14-33/h1-31H/i1D,3D,4D,7D,8D,9D,10D,11D,12D,15D,16D,17D,18D,19D,20D,25D,26D,29D,31D | AYVPCTRHZPIUQK-NYAYQQBASA-N | [2H]C1=C(C(=C(C(=C1[2H])[2H])C2=CC(=C(C(=C2[2H])[2H])[2H])C3=NC(=NC(=N3)C4=CC5=C(C=C4)C=C(C=C5)C6=CC=CC=C6)C7=C(C(=C(C(=C7[2H])C8=C(C9=C(C(=C8[2H])[2H])C1=C(C(=C(C(=C1O9)[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H] | C49H31N3O | C1=CC=C(C=C1)C2=CC(=CC=C2)C3=NC(=NC(=N3)C4=CC5=C(C=C4)C=C(C=C5)C6=CC=CC=C6)C7=CC=CC(=C7)C8=CC9=C(C=C8)C1=CC=CC=C1O9 | 2-(6-phenylnaphthalen-2-yl)-4-[2,3,4,6-tetradeuterio-5-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-6-[2,3,4-trideuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine | 2-[(2',3',4,4',5,5',6,6'-²H₈)-[1,1'-biphenyl]-3-yl]-4-{3-[(3,4,6,10,11,12,13-²H₇)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl](2,4,5,6-²H₄)phenyl}-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine | null | null | null |
InChI=1S/C19H25NO5/c1-4-23-17(18(21)24-5-2)12-11-16-15(20(3)19(22)25-16)13-14-9-7-6-8-10-14/h6-10,12,15-16H,4-5,11,13H2,1-3H3/b17-12+/t15-,16-/m1/s1 | AYVPVKDAOCHTIB-BWJIRVQHSA-N | CCOC(=O)C(\OCC)=C/C[C@H]1OC(=O)N(C)[C@@H]1CC1=CC=CC=C1 | C19H25NO5 | CCOC(=O)C(OCC)=CCC1OC(=O)N(C)C1CC1=CC=CC=C1 | null | ethyl (2E)-4-[(4R,5R)-4-benzyl-3-methyl-2-oxo-1,3-oxazolidin-5-yl]-2-ethoxybut-2-enoate | null | null | null |
InChI=1S/C22H24ClN9OS2/c1-2-33-21-30-11-9-22(16(25)15(11)35-21)4-7-32(8-5-22)19-12(10-24)29-20(18(27)31-19)34-13-3-6-28-17(26)14(13)23/h3,6,16H,2,4-5,7-9,25H2,1H3,(H2,26,28)(H2,27,31)/t16-/m1/s1 | AYVWPQLZVXYVRL-MRXNPFEDSA-N | CCOC1=NC2=C(S1)[C@@H](N)C1(C2)CCN(CC1)C1=NC(N)=C(SC2=CC=NC(N)=C2Cl)N=C1C#N | C22H24ClN9OS2 | null | null | 5-amino-3-[(6S)-6-amino-2-ethoxy-4,6-dihydrospiro[cyclopenta[d][1,3]thiazole-5,4'-piperidin]-1'-yl]-6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazine-2-carbonitrile | null | null | null |
InChI=1S/C21H14Cl2F3N7O/c1-10-9-14(29-11(2)16(10)33-31-18(22)19(23)32-33)12-5-3-4-6-13(12)30-20(34)15-17(21(24,25)26)28-8-7-27-15/h3-9H,1-2H3,(H,30,34) | AYVXZRWPNZDRGK-UHFFFAOYSA-N | CC1=C(N2N=C(Cl)C(Cl)=N2)C(C)=NC(=C1)C1=C(NC(=O)C2=NC=CN=C2C(F)(F)F)C=CC=C1 | C21H14Cl2F3N7O | null | null | N-{2-[5-(4,5-dichloro-2H-1,2,3-triazol-2-yl)-4,6-dimethylpyridin-2-yl]phenyl}-3-(trifluoromethyl)pyrazine-2-carboxamide | null | null | null |
InChI=1S/C17H21Cl2N3O4S/c1-9(2)26-17(23)13(19)8-15-12(18)6-7-14(20-15)16-10(3)11(4)22(21-16)27(5,24)25/h6-7,9,13H,8H2,1-5H3 | AYWCPPNHDKJLPM-UHFFFAOYSA-N | CC(C)OC(=O)C(Cl)CC1=NC(=CC=C1Cl)C1=NN(C(C)=C1C)[S](C)(=O)=O | C17H21Cl2N3O4S | null | null | propan-2-yl 2-chloro-3-[3-chloro-6-(1-methanesulfonyl-4,5-dimethyl-1H-pyrazol-3-yl)pyridin-2-yl]propanoate | null | null | null |
InChI=1S/C58H40N4/c1-58(2)50-25-8-6-19-44(50)45-34-33-42(36-51(45)58)60(41-18-12-15-38(35-41)57-59-52-26-9-11-28-54(52)61(57)39-16-4-3-5-17-39)40-31-29-37(30-32-40)43-21-13-23-48-49-24-14-22-47-46-20-7-10-27-53(46)62(55(43)48)56(47)49/h3-36H,1-2H3 | AYWDKJBANQQLKN-UHFFFAOYSA-N | CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1=C2N3C4=CC=CC=C4C4=C3C(=CC=C4)C2=CC=C1)C1=CC(=CC=C1)C1=NC2=CC=CC=C2N1C1=CC=CC=C1 | C58H40N4 | null | null | N-(4-{1-azapentacyclo[10.6.1.0²,⁷.0⁸,¹⁹.0¹³,¹⁸]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-3-yl}phenyl)-9,9-dimethyl-N-[3-(1-phenyl-1H-1,3-benzodiazol-2-yl)phenyl]-9H-fluoren-2-amine | null | null | null |
InChI=1S/C13H16O4/c1-10(14)8-13(15)17-9-12(16-2)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3/t12-/m0/s1 | AYWFNZGYLKUCLR-LBPRGKRZSA-N | CO[C@@H](COC(=O)CC(C)=O)C1=CC=CC=C1 | C13H16O4 | COC(COC(=O)CC(C)=O)C1=CC=CC=C1 | [(2R)-2-methoxy-2-phenylethyl] 3-oxobutanoate | (2R)-2-methoxy-2-phenylethyl 3-oxobutanoate | {"alternativeParents":["CHEMONTID:0000324","CHEMONTID:0001114","CHEMONTID:0000133","CHEMONTID:0000118","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002542","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat... | {"ep":1,"fi":1,"gb":1,"us":2} | null |
InChI=1S/C9H11NO3.BrH/c10-3-8-5-1-2-7(11)9(12)6(5)4-13-8;/h1-2,8,11-12H,3-4,10H2;1H | AYWFZRWMQBAYCO-UHFFFAOYSA-N | Br.NCC1OCC2=C(O)C(O)=CC=C12 | C9H12BrNO3 | null | null | 1-(aminomethyl)-1,3-dihydro-2-benzofuran-4,5-diol hydrobromide | null | null | null |
InChI=1S/C15H20N4O5/c1-5-13(20)23-11-6-7-18(22-4)14(21)19(11)12-8-10(17-24-12)15(2,3)9-16/h8,11H,5-7H2,1-4H3 | AYWPLQOPYANCDZ-UHFFFAOYSA-N | CCC(=O)OC1CCN(OC)C(=O)N1C1=CC(=NO1)C(C)(C)C#N | C15H20N4O5 | null | null | 3-[3-(1-cyano-1-methylethyl)-1,2-oxazol-5-yl]-1-methoxy-2-oxo-1,3-diazinan-4-yl propanoate | null | null | null |
InChI=1S/C20H20F2N2O3/c1-12-6-4-5-7-15(12)16(9-18(25)27-20(21)22)17(10-23)14-8-13(2)19(26-3)24-11-14/h4-8,11,16-17,20H,9H2,1-3H3/t16-,17+/m1/s1 | AYWSNITWGNKWCS-LQKAMQBPSA-N | COC1=NC=C(C=C1C)[C@H](C#N)[C@H](CC(=O)OC(F)F)C1=C(C)C=CC=C1 | C20H20F2N2O3 | null | null | difluoromethyl (3S,4R)-4-cyano-4-(6-methoxy-5-methylpyridin-3-yl)-3-(2-methylphenyl)butanoate | null | null | null |
InChI=1S/C19H24N6O5/c1-13-7-4-5-8-14(13)23-17(27)12-30-25-15(11-20)18(28)24-19(29)22-10-6-2-3-9-16(21)26/h4-5,7-8H,2-3,6,9-10,12H2,1H3,(H2,21,26)(H,23,27)(H2,22,24,28,29) | AYWVMSQILFGTCA-UHFFFAOYSA-N | CC1=C(NC(=O)CON=C(C#N)C(=O)NC(=O)NCCCCCC(N)=O)C=CC=C1 | C19H24N6O5 | null | null | 2-{[(5-carbamoylpentyl)carbamoyl]amino}-N-(2-methylphenyl)-2-oxoethanecarbonimidoyl cyanide | null | null | null |
InChI=1S/C22H17F3N6O4S/c1-3-36(34,35)21-19(27-17-5-4-14(12-30(17)21)13-6-8-29(33)9-7-13)31-20(32)16-10-15(22(23,24)25)11-26-18(16)28(31)2/h4-12H,3H2,1-2H3 | AYWVMWNGRZIRDB-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1=CC=[N](=O)C=C1)N1N(C)C2=NC=C(C=C2C1=O)C(F)(F)F | C22H17F3N6O4S | null | null | 4-[3-(ethanesulfonyl)-2-[1-methyl-3-oxo-5-(trifluoromethyl)-1H,2H,3H-pyrazolo[3,4-b]pyridin-2-yl]imidazo[1,2-a]pyridin-6-yl]-1λ⁵-pyridin-1-one | null | null | null |
InChI=1S/C14H23ClN6O2S/c1-2-3-4-5-6-7-8-9-18-20(14(16)19-21(22)23)11-12-10-17-13(15)24-12/h9-10H,2-8,11H2,1H3,(H2,16,19) | AYWWLLXCSUFIPS-UHFFFAOYSA-N | CCCCCCCCC=NN(CC1=CN=C(Cl)S1)C(=N)N[N](=O)=O | C14H23ClN6O2S | null | null | N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-nitro-N'-(nonylideneamino)guanidine | null | null | null |
InChI=1S/C23H23Cl2N3O3S/c1-5-7-16-20(31-23(30)12(3)4)19(22(29)28(27-16)8-6-2)18-14-9-13(24)10-15(25)21(14)32-17(18)11-26/h9-10,12H,5-8H2,1-4H3 | AYWXWGRUVKCILO-UHFFFAOYSA-N | CCCN1N=C(CCC)C(OC(=O)C(C)C)=C(C2=C(SC3=C(Cl)C=C(Cl)C=C23)C#N)C1=O | C23H23Cl2N3O3S | null | null | 5-(5,7-dichloro-2-cyano-1-benzothiophen-3-yl)-6-oxo-1,3-dipropyl-1,6-dihydropyridazin-4-yl 2-methylpropanoate | null | null | null |
InChI=1S/C22H18ClF3N6O10S/c1-4-5-12-16(31(29-17(12)32(38)39)18-13(23)6-11(7-27-18)22(24,25)26)28-21(37)42-20(19(43)30(3)8-14(34)35)41-15(36)9-40-10(2)33/h6-7,20H,8-9H2,1-3H3,(H,28,37)(H,34,35) | AYWYMHMKZKNWPZ-UHFFFAOYSA-N | CC#CC1=C(NC(=O)OC(OC(=O)COC(C)=O)C(=S)N(C)CC(O)=O)N(N=C1[N](=O)=O)C1=C(Cl)C=C(C=N1)C(F)(F)F | C22H18ClF3N6O10S | CC#CC1=C(NC(=O)OC(OC(=O)COC(C)=O)C(=S)N(C)CC(O)=O)N(N=C1N(=O)=O)C1=C(Cl)C=C(C=N1)C(F)(F)F | null | 2-(2-{[2-(acetyloxy)acetyl]oxy}-2-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-nitro-4-(prop-1-yn-1-yl)-1H-pyrazol-5-yl}carbamoyl)oxy]-N-methylethanethioamido)acetic acid | null | null | null |
InChI=1S/C24H17FN6O3S/c25-16-4-3-5-17(13-16)30-11-10-19(29-30)15-8-9-18-21(14-34-23(18)12-15)27-28-24(35)26-20-6-1-2-7-22(20)31(32)33/h1-13H,14H2,(H2,26,28,35) | AYWZHJJRXFJAFU-UHFFFAOYSA-N | FC1=CC=CC(=C1)N1C=CC(=N1)C1=CC=C2C(COC2=C1)=NNC(=S)NC1=C(C=CC=C1)[N](=O)=O | C24H17FN6O3S | null | null | 3-({6-[1-(3-fluorophenyl)-1H-pyrazol-3-yl]-2,3-dihydro-1-benzofuran-3-ylidene}amino)-1-(2-nitrophenyl)thiourea | null | null | null |
InChI=1S/C6H13NO.ClH/c1-6(8)2-4-7-5-3-6;/h7-8H,2-5H2,1H3;1H | AYXAEOAVYSHGSB-UHFFFAOYSA-N | CC1(CCNCC1)O.Cl | C6H14ClNO | CC1(CCNCC1)O.Cl | 4-methylpiperidin-4-ol;hydrochloride | 4-methylpiperidin-4-ol hydrochloride | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001670","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0003921","CHEMONTID:0004150"],"substituents":["Piperidine","Tertiary alcohol","Azacycle","Secondary amine","Secondary aliphatic amine","Organic nitrogen compound","Organic oxygen compound","Hydrocarbon d... | {"no":3,"il":1,"uy":2,"in":5,"jp":17,"za":1,"cn":10,"ep":28,"co":1,"cr":1,"sg":1,"wo":28,"ea":1,"ca":12,"nl":2,"us":71} | null |
InChI=1S/C18H21F3N10O3/c1-5-7-15-23-25-26-30(15)12(3)22-24-16(34-18(19,20)21)33-10-13-11(2)8-6-9-14(13)31-17(32)29(4)27-28-31/h6,8-9H,5,7,10H2,1-4H3 | AYXDHIPUOSRRRQ-UHFFFAOYSA-N | CCCC1=NN=NN1C(C)=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)OC(F)(F)F | C18H21F3N10O3 | null | null | 1-methyl-4-{3-methyl-2-[({2-[1-(5-propyl-1H-1,2,3,4-tetrazol-1-yl)ethylidene]hydrazin-1-ylidene}(trifluoromethoxy)methoxy)methyl]phenyl}-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C20H33NO2/c1-8-19(22)23-20-15(6)16(7)21-18(12-10-14(4)5)17(20)11-9-13(2)3/h13-14H,8-12H2,1-7H3 | AYXLUHACCQSXRM-UHFFFAOYSA-N | CCC(=O)OC1=C(C)C(C)=NC(CCC(C)C)=C1CCC(C)C | C20H33NO2 | null | null | 2,3-dimethyl-5,6-bis(3-methylbutyl)pyridin-4-yl propanoate | null | null | null |
InChI=1S/C21H18ClN3O4S/c1-13-6-2-5-9-16(13)28-12-19(26)24-25-21(30)23-20(27)18-11-10-17(29-18)14-7-3-4-8-15(14)22/h2-11H,12H2,1H3,(H,24,26)(H2,23,25,27,30) | AYXOWUMXALEZGD-UHFFFAOYSA-N | CC1=CC=CC=C1OCC(=O)NNC(=S)NC(=O)C2=CC=C(O2)C3=CC=CC=C3Cl | C21H18ClN3O4S | CC1=CC=CC=C1OCC(=O)NNC(=S)NC(=O)C2=CC=C(O2)C3=CC=CC=C3Cl | 5-(2-chlorophenyl)-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide | N-[({[5-(2-chlorophenyl)furan-2-yl]formamido}methanethioyl)amino]-2-(2-methylphenoxy)acetamide | {"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004758","CHEMONTID:0001091","CHEMONTID:0000128","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001207","CHEMONTID:0004144","CHEMONTID:0001165","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0001516","CHEMONTID:0004557","CHEMONTID:0001831","CHEMONTID:000000... | null | null |
InChI=1S/C21H32N2O2/c1-4-21(5-2,25-3)19-12-9-14-22(19)23-15-13-18(20(23)24)16-17-10-7-6-8-11-17/h6-8,10-11,18-19H,4-5,9,12-16H2,1-3H3/t18-,19+/m1/s1 | AYXRAILEGIKDIP-MOPGFXCFSA-N | CCC(CC)([C@@H]1CCCN1N2CC[C@@H](C2=O)CC3=CC=CC=C3)OC | C21H32N2O2 | CCC(CC)(C1CCCN1N2CCC(C2=O)CC3=CC=CC=C3)OC | (3S)-3-benzyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]pyrrolidin-2-one | (2'S,3S)-3-benzyl-2'-(3-methoxypentan-3-yl)-[1,1'-bipyrrolidin]-2-one | null | null | null |
InChI=1S/C24H48NO9P/c1-11-32-35(30,33-12-2)20(22(3,4)5)25(23(6,7)8)34-18(17-24(9,10)21(28)29)19(27)31-16-14-13-15-26/h18,20,26H,11-17H2,1-10H3,(H,28,29) | AYXSTHAXYBCVOQ-UHFFFAOYSA-N | CCO[P](=O)(OCC)C(N(OC(CC(C)(C)C(O)=O)C(=O)OCCCCO)C(C)(C)C)C(C)(C)C | C24H48NO9P | null | null | 4-({tert-butyl[1-(diethoxyphosphoryl)-2,2-dimethylpropyl]amino}oxy)-5-(4-hydroxybutoxy)-2,2-dimethyl-5-oxopentanoic acid | null | null | null |
InChI=1S/C15H11BrO2/c1-10-2-4-11(5-3-10)14(17)15(18)12-6-8-13(16)9-7-12/h2-9H,1H3 | AYXTYJUQIFFTQM-UHFFFAOYSA-N | CC1=CC=C(C=C1)C(=O)C(=O)C1=CC=C(Br)C=C1 | C15H11BrO2 | CC1=CC=C(C=C1)C(=O)C(=O)C2=CC=C(C=C2)Br | 1-(4-bromophenyl)-2-(4-methylphenyl)ethane-1,2-dione | 1-(4-bromophenyl)-2-(4-methylphenyl)ethane-1,2-dione | {"alternativeparents":["CHEMONTID:0000321","CHEMONTID:0003670","CHEMONTID:0001091","CHEMONTID:0001098","CHEMONTID:0001029","CHEMONTID:0001223","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000253","directparent":"CHEMONTID:0000253","intermediatenodes":[],"kingdom":"CHEMONTID:0000000",... | {"de":3,"gb":1,"nl":1,"us":3} | null |
InChI=1S/C9H6F3N3O.3C6H11.C2H2N3.Sn/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13;3*1-2-4-6-5-3-1;1-3-2-5-4-1;/h1,3,5H,4H2,(H,15,16);3*1H,2-6H2;1-2H;/q;;;;-1;+1 | AYXWBLFQAFZWSW-UHFFFAOYSA-N | FC(F)(F)C1=CC=NC=C1C(=O)NCC#N.C1CCC(CC1)[Sn](C1CCCCC1)(C1CCCCC1)N1C=NC=N1 |c:6,8,39,41,t:4,(,13.3,;1.33,14.07,;.56,15.4,;2.67,14.84,;2.1,12.74,;1.33,11.4,;2.1,10.07,;3.64,10.07,;4.41,11.4,;3.64,12.74,;4.41,14.07,;3.64,15.4,;5.95,14.07,;6.72,15.4,;8.26,15.4,;9.8,15.4,;.28,4.62,;1.05,3.29,;2.59,3.29,;3.36,4.62,;2.59,5.95... | C29H41F3N6OSn | FC(F)(F)C1=CC=NC=C1C(=O)NCC#N.C1CCC(CC1)[Sn](C1CCCCC1)(C1CCCCC1)N1C=NC=N1 | null | 1-(tricyclohexylstannyl)-1H-1,2,4-triazole; N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide | null | null | null |
InChI=1S/C15H19NO2/c1-18-15-10-7-11(15)9-12(15)8(10)14(7,9)13(17)16-5-3-2-4-6-16/h7-12H,2-6H2,1H3 | AYXZBQFOQUEYQE-UHFFFAOYSA-N | COC12C3C4C1C5C2C3C45C(=O)N6CCCCC6 | C15H19NO2 | COC12C3C4C1C5C2C3C45C(=O)N6CCCCC6 | (4-methoxycuban-1-yl)-piperidin-1-ylmethanone | 1-(8-methoxycubane-1-carbonyl)piperidine | null | null | null |
InChI=1S/C10H8O3S.Mn/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h1-7H,(H,11,12,13); | AYXZNQMXYVAFCQ-UHFFFAOYSA-N | [Mn].O[S](=O)(=O)C1=CC2=C(C=CC=C2)C=C1 | C10H8MnO3S | null | null | naphthalene-2-sulfonic acid manganese | null | null | null |
InChI=1S/C27H27ClFN7O2/c1-34-7-9-36(10-8-34)21-12-19(28)11-20(13-21)32-27(37)33-25-4-3-22(14-24(25)29)38-23-5-6-30-26(15-23)18-16-31-35(2)17-18/h3-6,11-17H,7-10H2,1-2H3,(H2,32,33,37) | AYXZTZAOZWDFJT-UHFFFAOYSA-N | CN1C=C(C=N1)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC(Cl)=CC(=C3)N3CCN(C)CC3)C=C2)=CC=N1 | C27H27ClFN7O2 | CN1CCN(CC1)C2=CC(=CC(=C2)Cl)NC(=O)NC3=C(C=C(C=C3)OC4=CC(=NC=C4)C5=CN(N=C5)C)F | 1-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxyphenyl]urea | 1-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-(2-fluoro-4-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}phenyl)urea | {"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0002006","CHEMONTID:0002463","CHEMONTID:0001935","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001099","CHEMONTID:0001100","CHEMONTID:0003358","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:000008... | {"cn":1,"jp":1,"us":3,"wo":2} | null |
InChI=1S/C21H18F3N7O3S2/c1-13-7-6-10-16(31-20(32)30(2)27-28-31)15(13)11-33-19(35-12-14-8-4-3-5-9-14)25-18-17(26-29-36-18)34-21(22,23)24/h3-10H,11-12H2,1-2H3 | AYYBJYMRQIDEQF-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC(SCC2=CC=CC=C2)=NC2=C(OC(F)(F)F)N=NS2)C(C)=CC=C1 | C21H18F3N7O3S2 | null | null | 1-(2-{[(benzylsulfanyl)({[4-(trifluoromethoxy)-1,2,3-thiadiazol-5-yl]imino})methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C21H19F2N5O3S/c1-11-6-5-7-16(28-21(29)27(3)25-26-28)14(11)10-31-17-9-15(22)13(8-12(17)2)18-19(30-4)32-20(23)24-18/h5-9H,10H2,1-4H3 | AYYBXXSMJCBYMY-UHFFFAOYSA-N | COC1=C(N=C(F)S1)C1=CC(C)=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C1F | C21H19F2N5O3S | null | null | 1-(2-{[5-fluoro-4-(2-fluoro-5-methoxy-1,3-thiazol-4-yl)-2-methylphenoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C16H19NO5/c1-21-14-10-11(5-7-13(14)18)6-8-15(19)17-9-3-4-12(17)16(20)22-2/h5-8,10,12,18H,3-4,9H2,1-2H3/b8-6+ | AYYHSFKYJBKTPS-SOFGYWHQSA-N | COC(=O)C1CCCN1C(=O)\C=C\C1=CC(OC)=C(O)C=C1 | C16H19NO5 | COC(=O)C1CCCN1C(=O)C=CC1=CC(OC)=C(O)C=C1 | methyl 1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate | methyl 1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate | {"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060","CHEMONTID:0001189"],"alternativeParents":["CHEMONTID:0004322","CHEMONTID:0000394","CHEMONTID:0001391","CHEMONTID:0000190","CHEMONTID:0000037","CHEMONTID:0002416","CHEMONTID:0004742","CHEMONTID:0003023","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0004... | null | null |
InChI=1S/C17H28N4O6/c1-3-4-5-6-8-19(2)16(25)21-12(18)7-9-20(17(21)26)15-14(24)13(23)11(10-22)27-15/h7,9,11,13-15,18,22-24H,3-6,8,10H2,1-2H3/t11-,13-,14+,15-/m1/s1 | AYYLZYKVZSQIJH-REBRKWNGSA-N | CCCCCCN(C)C(=O)N1C(=N)C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C1=O | C17H28N4O6 | null | null | 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-hexyl-6-imino-N-methyl-2-oxo-1,2,3,6-tetrahydropyrimidine-1-carboxamide | null | null | null |
InChI=1S/C22H19Cl2F3N6OS/c1-4-11-6-5-7-16(33-22(34)32(3)29-30-33)14(11)10-35-17-9-15(23)12(8-13(17)20(25)26)19-18(24)21(27)31(2)28-19/h5-9,20H,4,10H2,1-3H3 | AYYRCDJJJUCAJV-UHFFFAOYSA-N | CCC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=C(C=C(C2=NN(C)C(F)=C2Cl)C(Cl)=C1)C(F)F | C22H19Cl2F3N6OS | null | null | 1-[2-({[5-chloro-4-(4-chloro-5-fluoro-1-methyl-1H-pyrazol-3-yl)-2-(difluoromethyl)phenyl]sulfanyl}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C23H34N2/c1-2-9-20(10-3-1)19-22-12-6-7-15-24(22)16-8-17-25-18-14-21-11-4-5-13-23(21)25/h4-5,11,13-14,18,20,22H,1-3,6-10,12,15-17,19H2 | AYYVUVCLSDKPFN-UHFFFAOYSA-N | C(CN1C=CC2=CC=CC=C12)CN1CCCCC1CC1CCCCC1 | C23H34N2 | null | null | 1-{3-[2-(cyclohexylmethyl)piperidin-1-yl]propyl}-1H-indole | null | null | null |
InChI=1S/C22H19Cl2N5O3/c1-3-31-15-9-7-14(8-10-15)19-11-18(24)21(12-25-19)32-13-16-17(23)5-4-6-20(16)29-22(30)28(2)26-27-29/h4-12H,3,13H2,1-2H3 | AYYWILJYPDYWFY-UHFFFAOYSA-N | CCOC1=CC=C(C=C1)C1=NC=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C(Cl)=C1 | C22H19Cl2N5O3 | null | null | 1-[3-chloro-2-({[4-chloro-6-(4-ethoxyphenyl)pyridin-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/2C25H23N2.C21H13N2.Ir/c2*1-15-13-19-22-21(16(15)2)17-7-3-4-8-18(17)23-26-14-20(27(22)23)25-11-5-9-24(19,25)10-6-12-25;1-2-6-15(7-3-1)16-10-11-18-19(14-16)17-8-4-5-9-20(17)23-21(18)12-13-22-23;/h2*3-4,7,13-14H,5-6,9-12H2,1-2H3;1-8,10-14H;/q3*-1;+3/i2*2D3;; | AYYXHLGLCGARIE-HDJPHVNYSA-N | [N]=12[Ir+3]34([N]5=C6N7C(C89C(CCC8)(CCC9)C8=C7C(C7=C6[C-]3=CC=C7)=C(C([2H])([2H])[2H])C(C)=C8)=C5)([C-]3=CC=CC5=C3N3C(=CC=[N]43)C3=CC=C(C=C53)C3=CC=CC=C3)[C-]3=CC=CC4=C3C=1N1C(C35C(CCC3)(CCC5)C3=C1C4=C(C([2H])([2H])[2H])C(C)=C3)=C2 | C71H59IrN6 | null | null | null | null | null | null |
InChI=1S/C29H38F3NS2/c1-7-9-26(14-10-20(3)8-2)35-28(33-25-13-11-21(4)22(5)19-25)16-17-34-27-15-12-24(18-23(27)6)29(30,31)32/h11-13,15-20,26H,7-10,14H2,1-6H3/b17-16+,33-28? | AYYXLJSSPAPOLL-WYBOTXFPSA-N | CCCC(CCC(C)CC)SC(\C=C\SC1=C(C)C=C(C=C1)C(F)(F)F)=NC1=CC(C)=C(C)C=C1 | C29H38F3NS2 | null | null | (2E)-N-(3,4-dimethylphenyl)-3-{[2-methyl-4-(trifluoromethyl)phenyl]sulfanyl}-1-[(7-methylnonan-4-yl)sulfanyl]prop-2-en-1-imine | null | null | null |
InChI=1S/C10H10ClNS/c1-12(2)10-5-7-3-4-8(11)6-9(7)13-10/h3-6H,1-2H3 | AYZBAVVRYFUZNO-UHFFFAOYSA-N | CN(C)C1=CC2=CC=C(Cl)C=C2S1 | C10H10ClNS | null | null | 6-chloro-N,N-dimethyl-1-benzothiophen-2-amine | null | null | null |
InChI=1S/C28H35N3O2S/c1-21-17-19-25(20-18-21)34(32,33)30-28-26(22-11-5-2-6-12-22)27(29-23-13-7-3-8-14-23)31(28)24-15-9-4-10-16-24/h2,5-6,11-12,17-20,23-24,26H,3-4,7-10,13-16H2,1H3 | AYZBDSLADZLUJK-UHFFFAOYSA-N | CC1=CC=C(C=C1)[S](=O)(=O)N=C1C(C(=NC2CCCCC2)N1C1CCCCC1)C1=CC=CC=C1 | C28H35N3O2S | CC1=CC=C(C=C1)S(=O)(=O)N=C2C(C(=NC3CCCCC3)N2C4CCCCC4)C5=CC=CC=C5 | N-(1-cyclohexyl-4-cyclohexylimino-3-phenylazetidin-2-ylidene)-4-methylbenzenesulfonamide | N-[1-cyclohexyl-4-(cyclohexylimino)-3-phenylazetidin-2-ylidene]-4-methylbenzene-1-sulfonamide | {"alternativeParents":["CHEMONTID:0003276","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0003886","CHEMONTID:0001157","CHEMONTID:0000270","CHEMONTID:0003633","CHEMONTID:0003152","CHEMONTID:0001045","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002200","intermediateNodes":[... | null | null |
InChI=1S/C19H16Br2F3IN4OS/c1-4-31-17-15(27-18-26-14(25)13(21)8-28(17)18)29(9(2)3)16(30)10-5-11(19(22,23)24)7-12(20)6-10/h5-9H,4H2,1-3H3 | AYZDDAUIVFDIEC-UHFFFAOYSA-N | CCSC1=C(N=C2N=C(I)C(Br)=CN12)N(C(C)C)C(=O)C1=CC(=CC(Br)=C1)C(F)(F)F | C19H16Br2F3IN4OS | null | null | 3-bromo-N-[6-bromo-3-(ethylsulfanyl)-7-iodoimidazo[1,2-a]pyrimidin-2-yl]-N-(propan-2-yl)-5-(trifluoromethyl)benzamide | null | null | null |
InChI=1S/C3H7N5/c1-2-4-3-5-7-8-6-3/h2H2,1H3,(H2,4,5,6,7,8) | AYZFMCOIISJDHU-UHFFFAOYSA-N | CCNC1=NNN=N1 | C3H7N5 | CCNC1=NNN=N1 | N-ethyl-2H-tetrazol-5-amine | N-ethyl-1H-1,2,3,4-tetrazol-5-amine | {"intermediateNodes":["CHEMONTID:0002451"],"alternativeParents":["CHEMONTID:0000111","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0004150"],"substituents":["Secondary aliphatic/aromatic amine","Heteroaromatic compound","Tetrazole","Azole","Azacycle","Organoheterocyclic compound","Organopnictog... | {"de":4,"no":2,"in":1,"jp":1,"wo":10,"cn":2,"ep":4,"gb":1,"ca":3,"us":15} | null |
InChI=1S/C22H29BrSi/c1-18(21-10-12-22(23)13-11-21)16-20(14-15-24(2,3)4)17-19-8-6-5-7-9-19/h10-13,19H,5-9,17H2,1-4H3 | AYZJTTJZPNFFAJ-UHFFFAOYSA-N | CC(=C=C(CC1CCCCC1)C#C[Si](C)(C)C)C1=CC=C(Br)C=C1 | C22H29BrSi | CC(=C=C(CC1CCCCC1)C#C[Si](C)(C)C)C1=CC=C(Br)C=C1 | null | [5-(4-bromophenyl)-3-(cyclohexylmethyl)hexa-3,4-dien-1-yn-1-yl]trimethylsilane | null | null | null |
InChI=1S/C45H44N4O4/c1-46(2)34-19-16-32(17-20-34)13-12-30-8-10-31(11-9-30)14-15-33-18-23-37(40(26-33)45(52)49(7)29-43(50)51)44-38-24-21-35(47(3)4)27-41(38)53-42-28-36(48(5)6)22-25-39(42)44/h8-28H,29H2,1-7H3/b13-12+,15-14+ | AYZMWGFNMPOKJF-SQIWNDBBSA-N | CN(C)C1=CC=C(\C=C\C2=CC=C(\C=C\C3=CC(C(=O)N(C)CC([O-])=O)=C(C=C3)C3=C4C=CC(=CC4=[O+]C4=C3C=CC(=C4)N(C)C)N(C)C)C=C2)C=C1 | C45H44N4O4 | null | null | 9-{2-[(carboxylatomethyl)(methyl)carbamoyl]-4-[(E)-2-{4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl}ethenyl]phenyl}-3,6-bis(dimethylamino)-10λ⁴-xanthen-10-ylium | null | null | null |
InChI=1S/C7H7ClN2O/c8-4-5-1-2-10-6(3-5)7(9)11/h1-3H,4H2,(H2,9,11) | AYZNVBQOQPCOOA-UHFFFAOYSA-N | C1=CN=C(C=C1CCl)C(=O)N | C7H7ClN2O | C1=CN=C(C=C1CCl)C(=O)N | 4-(chloromethyl)pyridine-2-carboxamide | null | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004817","CHEMONTID:0004144","CHEMONTID:0001662","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001026"],"substituents":["Pyridinecarboxamide","2-heteroaryl carboxamide","Heteroa... | {"ca":1} | null |
InChI=1S/C23H30ClN5O2/c1-4-29(16(2)3)22(30)18-11-17(24)5-6-19(18)31-20-12-26-15-27-21(20)28-13-23(14-28)7-9-25-10-8-23/h5-6,11-12,15-16,25H,4,7-10,13-14H2,1-3H3 | AYZRFPZFZWWIEK-UHFFFAOYSA-N | CCN(C(C)C)C(=O)C1=C(C=CC(=C1)Cl)OC2=CN=CN=C2N3CC4(C3)CCNCC4 | C23H30ClN5O2 | CCN(C(C)C)C(=O)C1=C(C=CC(=C1)Cl)OC2=CN=CN=C2N3CC4(C3)CCNCC4 | 5-chloro-2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy-N-ethyl-N-propan-2-ylbenzamide | 5-chloro-2-[(4-{2,7-diazaspiro[3.5]nonan-2-yl}pyrimidin-5-yl)oxy]-N-ethyl-N-(propan-2-yl)benzamide | null | null | null |
InChI=1S/C27H27N5O2S/c1-17-25(14-15-26(28-17)35-21-12-10-19(11-13-21)18-6-7-18)34-16-23-22(20-8-9-20)4-3-5-24(23)32-27(33)31(2)29-30-32/h3-5,10-15,18,20H,6-9,16H2,1-2H3 | AYZSXQQKRPYUJX-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(C)N=C(SC3=CC=C(C=C3)C3CC3)C=C2)C(=CC=C1)C1CC1 | C27H27N5O2S | null | null | 1-{3-cyclopropyl-2-[({6-[(4-cyclopropylphenyl)sulfanyl]-2-methylpyridin-3-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C18H32O/c1-12-13-6-8-17(2,3)10-15(13)19-16-11-18(4,5)9-7-14(12)16/h12-16H,6-11H2,1-5H3 | AYZYBMGMYGXPQT-UHFFFAOYSA-N | CC1C2CCC(C)(C)CC2OC2CC(C)(C)CCC12 | C18H32O | null | null | 3,3,6,6,9-pentamethyl-dodecahydro-1H-xanthene | null | null | null |
InChI=1S/C9H13N5O3/c10-1-4-8(12)14(3-13-4)9-6(11)7(16)5(2-15)17-9/h3,5-7,9,15-16H,2,11-12H2/t5-,6+,7-,9-/m1/s1 | AZACYIMJDYGKIQ-JVZYCSMKSA-N | N[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC(C#N)=C1N | C9H13N5O3 | NC1C(O)C(CO)OC1N1C=NC(C#N)=C1N | 5-amino-1-[(2R,3S,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonitrile | 5-amino-1-[(2R,3S,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-4-carbonitrile | {"alternativeParents":["CHEMONTID:0002311","CHEMONTID:0001225","CHEMONTID:0001967","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0001897","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002203","intermediateNodes":[... | null | null |
InChI=1S/C20H16Cl2F2N4S/c1-3-4-17-5-6-18(29-17)19(20(23,24)28-8-7-25-13-28)26-27(2)12-14-9-15(21)11-16(22)10-14/h5-11,13H,12H2,1-2H3 | AZACZUXYBSFTKF-UHFFFAOYSA-N | CC#CC1=CC=C(S1)C(=NN(C)CC1=CC(Cl)=CC(Cl)=C1)C(F)(F)N1C=CN=C1 | C20H16Cl2F2N4S | CC#CC1=CC=C(S1)C(=NN(C)CC1=CC(Cl)=CC(Cl)=C1)C(F)(F)N1C=CN=C1 | null | 1-(2-{2-[(3,5-dichlorophenyl)methyl]-2-methylhydrazin-1-ylidene}-1,1-difluoro-2-[5-(prop-1-yn-1-yl)thiophen-2-yl]ethyl)-1H-imidazole | null | null | null |
InChI=1S/C33H48N10O9/c1-16(2)26(35)32(50)42-23(12-21-14-36-15-37-21)31(49)39-17(3)27(45)38-18(4)28(46)41-22(11-20-9-7-6-8-10-20)30(48)40-19(5)29(47)43-24(33(51)52)13-25(34)44/h6-10,14-19,22-24,26H,11-13,35H2,1-5H3,(H2,34,44)(H,36,37)(H,38,45)(H,39,49)(H,40,48)(H,41,46)(H,42,50)(H,43,47)(H,51,52)/t17-,18-,19-,22-,23-,24... | AZAFSCQXRQSFOL-YNLPFACESA-N | CC(C)[C@H](N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(O)=O | C33H48N10O9 | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanamido]propanamido]propanamido]-3-phenylpropanamido]propanamido]-3-carbamoylpropanoic acid | null | null | null |
InChI=1S/C34H43Cl2F2N5O5Si/c1-34(46,28-24(37)14-13-23(35)29(28)38)15-16-39-25-9-7-6-8-10-27(44)41-26-19-21(40-33(45)47-2)11-12-22(26)30-31(36)43(32(25)42-30)20-48-17-18-49(3,4)5/h6-7,11-14,19,25,39,46H,8-10,15-18,20H2,1-5H3,(H,40,45)(H,41,44)/b7-6+/t25-,34?/m0/s1 | AZAHFLLEYLCTLN-KIARAXHNSA-N | COC(=O)NC1=CC=C2C3=C(Cl)N(COCC[Si](C)(C)C)C(=N3)[C@H](C\C=C\CCC(=O)NC2=C1)NCCC(C)(O)C1=C(F)C(Cl)=CC=C1F | C34H43Cl2F2N5O5Si | CC(CCNC1CC=CCCC(=O)NC2=C(C=CC(=C2)NC(=O)OC)C3=C(N(C1=N3)COCC[Si](C)(C)C)Cl)(C4=C(C=CC(=C4F)Cl)F)O | null | methyl N-[(12E,15S)-18-chloro-15-{[3-(3-chloro-2,6-difluorophenyl)-3-hydroxybutyl]amino}-9-oxo-17-{[2-(trimethylsilyl)ethoxy]methyl}-8,17,19-triazatricyclo[14.2.1.0²,⁷]nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-yl]carbamate | {"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0001099","CHEMONTID:0001100","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0002311","CHEMONTID:0001670","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0001852","CHEMONTID:0000160","CHEMONTID:0001663","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:000399... | {"ep":2} | null |
InChI=1S/C16H22N4O4/c1-6-24-8-7-11-9(2)13(18-19(4)15(11)22)14(21)12-10(3)17-20(5)16(12)23/h23H,6-8H2,1-5H3 | AZAKOLCYYZEMSU-UHFFFAOYSA-N | CCOCCC1=C(C)C(=NN(C)C1=O)C(=O)C1=C(O)N(C)N=C1C | C16H22N4O4 | null | null | 4-(2-ethoxyethyl)-6-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-2,5-dimethyl-2,3-dihydropyridazin-3-one | null | null | null |
InChI=1S/C28H14N4/c1-5-15-19-9-3-11-29-27(19)31-23-14-22-18-8-2-6-16-20-10-4-12-30-28(20)32(26(16)18)24(22)13-21(23)17(7-1)25(15)31/h1-14H | AZASAXNKGMMUDX-UHFFFAOYSA-N | C1=CC2=C3C(=C1)C4=CC5=C(C=C4N3C6=C2C=CC=N6)C7=CC=CC8=C7N5C9=C8C=CC=N9 | C28H14N4 | C1=CC2=C3C(=C1)C4=CC5=C(C=C4N3C6=C2C=CC=N6)C7=CC=CC8=C7N5C9=C8C=CC=N9 | 5,7,20,22-tetrazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene | 5,7,20,22-tetraazanonacyclo[18.10.1.1⁵,¹².0²,¹⁹.0⁴,¹⁷.0⁶,¹¹.0²¹,²⁶.0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene | null | null | null |
InChI=1S/C25H35NO.C14H17F4IO/c1-2-3-4-5-6-7-8-9-10-11-22-27-25-16-14-23(15-17-25)12-13-24-18-20-26-21-19-24;1-2-3-4-5-6-7-8-20-14-11(17)9(15)13(19)10(16)12(14)18/h12-21H,2-11,22H2,1H3;2-8H2,1H3/b13-12+; | AZAUNPZXTSESAF-UEIGIMKUSA-N | CCCCCCCCOC1=C(F)C(F)=C(I)C(F)=C1F.CCCCCCCCCCCCOC1=CC=C(\C=C\C2=CC=NC=C2)C=C1 | C39H52F4INO2 | null | null | 1,2,4,5-tetrafluoro-3-iodo-6-(octyloxy)benzene; 4-[(E)-2-[4-(dodecyloxy)phenyl]ethenyl]pyridine | null | null | null |
InChI=1S/C15H11BrN6O3/c1-3-9-4-5-12(13(20-9)11-8-17-14(16)21(11)2)25-15-18-6-10(7-19-15)22(23)24/h3-8H,1H2,2H3 | AZAXSLNXLAVYLX-UHFFFAOYSA-N | CN1C(Br)=NC=C1C1=C(OC2=NC=C(C=N2)[N](=O)=O)C=CC(C=C)=N1 | C15H11BrN6O3 | null | null | 2-{[2-(2-bromo-1-methyl-1H-imidazol-5-yl)-6-ethenylpyridin-3-yl]oxy}-5-nitropyrimidine | null | null | null |
InChI=1S/C43H50N4O8S/c1-48-34-14-12-29(36-28-33(45-55-36)31-26-39(50-3)42(52-5)40(27-31)51-4)24-38(34)54-23-9-17-47-20-18-46(19-21-47)16-8-22-53-35-15-13-30(25-37(35)49-2)43-44-32-10-6-7-11-41(32)56-43/h6-7,10-15,24-27,36H,8-9,16-23,28H2,1-5H3 | AZAXUYQEVKQAFQ-UHFFFAOYSA-N | COC1=CC=C(C=C1OCCCN1CCN(CCCOC2=C(OC)C=C(C=C2)C2=NC3=CC=CC=C3S2)CC1)C1CC(=NO1)C1=CC(OC)=C(OC)C(OC)=C1 | C43H50N4O8S | null | null | 2-(3-methoxy-4-{3-[4-(3-{2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy}propyl)piperazin-1-yl]propoxy}phenyl)-1,3-benzothiazole | null | null | null |
InChI=1S/C21H16BrNO2/c1-2-25-20-10-7-14-5-3-4-6-18(14)21(20)19-12-17(24)11-16-9-8-15(22)13-23(16)19/h3-13H,2H2,1H3 | AZBASKLKYDNHKW-UHFFFAOYSA-N | CCOC1=C(C2=CC(=O)C=C3C=CC(Br)=CN23)C2=C(C=CC=C2)C=C1 | C21H16BrNO2 | null | null | 7-bromo-4-(2-ethoxynaphthalen-1-yl)-2H-quinolizin-2-one | null | null | null |
InChI=1S/C20H15F6IN4O/c21-19(22,23)11-31-10-12(9-29-31)14-6-5-13(30-17(14)20(24,25)26)7-8-28-18(32)15-3-1-2-4-16(15)27/h1-6,9-10H,7-8,11H2,(H,28,32) | AZBBFTIBEANXLN-UHFFFAOYSA-N | FC(F)(F)CN1C=C(C=N1)C1=C(N=C(CCNC(=O)C2=C(I)C=CC=C2)C=C1)C(F)(F)F | C20H15F6IN4O | null | null | 2-iodo-N-(2-{5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-6-(trifluoromethyl)pyridin-2-yl}ethyl)benzamide | null | null | null |
InChI=1S/C27H25ClN2O4S3/c1-19-7-12-23(13-8-19)36(31,32)29-26-16-11-22(35-18-21-5-3-4-6-25(21)28)17-27(26)30-37(33,34)24-14-9-20(2)10-15-24/h3-17,29-30H,18H2,1-2H3 | AZBGWPBQORWCEU-UHFFFAOYSA-N | CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=C(C=C2)SCC3=CC=CC=C3Cl)NS(=O)(=O)C4=CC=C(C=C4)C | C27H25ClN2O4S3 | CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=C(C=C2)SCC3=CC=CC=C3Cl)NS(=O)(=O)C4=CC=C(C=C4)C | N-[4-[(2-chlorophenyl)methylsulfanyl]-2-[(4-methylphenyl)sulfonylamino]phenyl]-4-methylbenzenesulfonamide | N-(4-{[(2-chlorophenyl)methyl]sulfanyl}-2-(4-methylbenzenesulfonamido)phenyl)-4-methylbenzene-1-sulfonamide | {"alternativeParents":["CHEMONTID:0000038","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0002359","CHEMONTID:0001099","CHEMONTID:0003863","CHEMONTID:0001585","CHEMONTID:0001030","CHEMONTID:0003137","CHEMONTID:0003260","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"... | {"us":1,"wo":2} | null |
InChI=1S/C18H28O4/c1-4-14(20)18(22)8-5-6-12-15-11(16(15,2)3)7-9-17(12,21)13(18)10-19/h10-13,15,21-22H,4-9H2,1-3H3/t11-,12+,13+,15-,17-,18-/m1/s1 | AZBNLEGYTRXRQC-OGGAVRHQSA-N | CCC(=O)[C@]1(CCC[C@H]2[C@H]3[C@H](C3(C)C)CC[C@@]2([C@@H]1C=O)O)O | C18H28O4 | CCC(=O)C1(CCCC2C3C(C3(C)C)CCC2(C1C=O)O)O | (1S,2R,4R,7R,8S,9R)-7,9-dihydroxy-3,3-dimethyl-9-propanoyltricyclo[5.5.0.02,4]dodecane-8-carbaldehyde | (1S,2R,4R,7R,8S,9R)-7,9-dihydroxy-3,3-dimethyl-9-propanoyltricyclo[5.5.0.0²,⁴]dodecane-8-carbaldehyde | null | null | null |
InChI=1S/C30H34N6O6/c1-4-36-24(16-20(2)33-36)27(37)32-29-31-23-17-22(28(38)40-3)18-25-26(23)35(29)14-8-12-34(13-9-15-41-25)30(39)42-19-21-10-6-5-7-11-21/h5-7,10-11,16-18H,4,8-9,12-15,19H2,1-3H3,(H,31,32,37) | AZBOPFPHKRETKC-UHFFFAOYSA-N | CCN1N=C(C)C=C1C(=O)NC1=NC2=CC(=CC3=C2N1CCCN(CCCO3)C(=O)OCC1=CC=CC=C1)C(=O)OC | C30H34N6O6 | null | null | 6-benzyl 15-methyl 11-(1-ethyl-3-methyl-1H-pyrazole-5-amido)-2-oxa-6,10,12-triazatricyclo[8.6.1.0¹³,¹⁷]heptadeca-1(17),11,13,15-tetraene-6,15-dicarboxylate | null | null | null |
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