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chemical-structure

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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/C23H15F3O4/c1-28-16-10-6-15(7-11-16)21-20(18-4-2-3-5-19(18)29-22(21)27)14-8-12-17(13-9-14)30-23(24,25)26/h2-13H,1H3
AOSAIKQGFSULAT-UHFFFAOYSA-N
COC1=CC=C(C=C1)C2=C(C3=CC=CC=C3OC2=O)C4=CC=C(C=C4)OC(F)(F)F
C23H15F3O4
COC1=CC=C(C=C1)C2=C(C3=CC=CC=C3OC2=O)C4=CC=C(C=C4)OC(F)(F)F
3-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]chromen-2-one
3-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-2H-chromen-2-one
{"alternativeParents":["CHEMONTID:0002820","CHEMONTID:0000145","CHEMONTID:0003410","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0000481","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0004160","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0001517","CHEMONTID:000102...
null
null
InChI=1S/C11H16FN3O3.ClH/c1-3-18-10(17)11(6-12,15-8(2)16)4-9-5-13-7-14-9;/h5,7H,3-4,6H2,1-2H3,(H,13,14)(H,15,16);1H
AOSDFGXISRLLHK-UHFFFAOYSA-N
Cl.CCOC(=O)C(CF)(CC1=CN=CN1)NC(C)=O
C11H17ClFN3O3
CCOC(=O)C(CC1=CN=CN1)(CF)NC(=O)C.Cl
ethyl 2-acetamido-2-(fluoromethyl)-3-(1H-imidazol-5-yl)propanoate;hydrochloride
ethyl 2-acetamido-3-fluoro-2-[(1H-imidazol-5-yl)methyl]propanoate hydrochloride
{"alternativeparents":["CHEMONTID:0001189","CHEMONTID:0001227","CHEMONTID:0000324","CHEMONTID:0003922","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0001137","CHEMONTID:0004150","CHEMONTID:0003921","CHEMONTID:0003940","CHEMONTID:0001831","CHEMONTID:0001517","CHEMONTID:000102...
{"us":2}
null
InChI=1S/C45H77N13O18/c1-20(2)14-27(40(71)53-26(10-12-34(63)64)39(70)56-29(16-22(5)6)42(73)58-31(44(75)76)17-32(47)60)54-37(68)24(8-7-13-50-45(48)49)52-43(74)30(18-35(65)66)57-41(72)28(15-21(3)4)55-38(69)25(9-11-33(61)62)51-36(67)23(46)19-59/h20-31,59H,7-19,46H2,1-6H3,(H2,47,60)(H,51,67)(H,52,74)(H,53,71)(H,54,68)(H,55...
AOSDIHOYVYZOMT-NOFINNCCSA-N
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(O)=O
C45H77N13O18
CC(C)CC(NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(O)=O)NC(=O)C(CC(C)C)NC(=O)C(CCC(O)=O)NC(=O)C(N)CO)C(=O)NC(CCC(O)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(O)=O
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-carboxybutanamido]-4-methylpentanamido]-3-carboxypropanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-4-{[(1S)-1-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C25H29ClF3N3O/c26-21-11-10-17(16-20(21)25(27,28)29)19-8-4-5-9-22(19)32-14-12-24(13-15-32,23(30)33)31-18-6-2-1-3-7-18/h1-3,6-7,10-11,16,19,22,31H,4-5,8-9,12-15H2,(H2,30,33)/t19-,22-/m0/s1
AOSGSWZLDDIASW-DMCKPQHPSA-N
NC(=O)C1(CCN(CC1)[C@H]1CCCC[C@H]1C1=CC(=C(Cl)C=C1)C(F)(F)F)NC1=CC=CC=C1
C25H29ClF3N3O
NC(=O)C1(CCN(CC1)C1CCCCC1C1=CC(=C(Cl)C=C1)C(F)(F)F)NC1=CC=CC=C1
null
1-[(1S,2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclohexyl]-4-(phenylamino)piperidine-4-carboxamide
null
null
null
InChI=1S/C23H22F3N3O3/c1-5-13-7-6-8-16-15(13)10-9-14(11-27)17(16)18-19(32-22(31)12(2)3)20(23(24,25)26)28-29(4)21(18)30/h6-8,12H,5,9-10H2,1-4H3
AOSIKWYOSICMKZ-UHFFFAOYSA-N
CCC1=C2CCC(C#N)=C(C2=CC=C1)C1=C(OC(=O)C(C)C)C(=NN(C)C1=O)C(F)(F)F
C23H22F3N3O3
null
null
5-(2-cyano-5-ethyl-3,4-dihydronaphthalen-1-yl)-1-methyl-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C22H27N7O3S/c1-23-16-7-6-15(32-2)10-17(16)29-18(11-19(27-29)33-3)21(30)26-14-12-24-20(25-13-14)22(31)28-8-4-5-9-28/h6-7,10,12-13,18,23H,4-5,8-9,11H2,1-3H3,(H,26,30)
AOSPSGLRUQSIGO-UHFFFAOYSA-N
CNC1=C(C=C(OC)C=C1)N1N=C(CC1C(=O)NC1=CN=C(N=C1)C(=O)N1CCCC1)SC
C22H27N7O3S
CNC1=C(C=C(OC)C=C1)N1N=C(CC1C(=O)NC1=CN=C(N=C1)C(=O)N1CCCC1)SC
null
1-[5-methoxy-2-(methylamino)phenyl]-3-(methylsulfanyl)-N-[2-(pyrrolidine-1-carbonyl)pyrimidin-5-yl]-4,5-dihydro-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C20H15ClF5N7O4/c1-10-27-18(37-20(24,25)26)32(28-10)11-6-7-16(13(21)8-11)35-9-12-14(33-19(34)31(2)29-30-33)4-3-5-15(12)36-17(22)23/h3-8,17H,9H2,1-2H3
AOSPWVBGSBUYFR-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C=C2)N2N=C(C)N=C2OC(F)(F)F)C(OC(F)F)=CC=C1
C20H15ClF5N7O4
null
null
1-[2-({2-chloro-4-[3-methyl-5-(trifluoromethoxy)-1H-1,2,4-triazol-1-yl]phenoxy}methyl)-3-(difluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H14FN3O2/c1-9-5-12(16)8-19-13(9)15(10-3-4-10,14(20)21-2)11(6-17)7-18/h5,8,10-11H,3-4H2,1-2H3
AOSRGOYYSVVMOH-UHFFFAOYSA-N
COC(=O)C(C(C#N)C#N)(C1CC1)C1=C(C)C=C(F)C=N1
C15H14FN3O2
null
null
methyl 3,3-dicyano-2-cyclopropyl-2-(5-fluoro-3-methylpyridin-2-yl)propanoate
null
null
null
InChI=1S/C14H20O4/c1-4-16-12-9-10(5-6-11(12)15)13-17-8-7-14(2,3)18-13/h5-6,9,13,15H,4,7-8H2,1-3H3
AOSWFRVQIHFDEF-UHFFFAOYSA-N
CCOC1=C(O)C=CC(=C1)C1OCCC(C)(C)O1
C14H20O4
CCOC1=C(C=CC(=C1)C2OCCC(O2)(C)C)O
4-(4,4-dimethyl-1,3-dioxan-2-yl)-2-ethoxyphenol
4-(4,4-dimethyl-1,3-dioxan-2-yl)-2-ethoxyphenol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0004646","CHEMONTID:0001314","CHEMONTID:0004140","CHEMONTID:0001656","CHEMONTID:0004150"],"substituents":["Phenoxy compound","Phenol ether","1-hydroxy-2-unsubstituted benzenoid","Phenol","Alkyl aryl ether","Monocyclic benze...
{"cn":1}
null
InChI=1S/C37H28N4O2S.ClH/c42-36(30-14-5-4-13-29(30)25-10-2-1-3-11-25)39-27-19-17-26(18-20-27)37(43)41-23-21-33-35(31-15-6-7-16-32(31)41)40-34(44-33)24-28-12-8-9-22-38-28;/h1-20,22H,21,23-24H2,(H,39,42);1H
AOSZCVFYKQUBMQ-UHFFFAOYSA-N
Cl.O=C(NC1=CC=C(C=C1)C(=O)N1CCC2=C(N=C(CC3=CC=CC=N3)S2)C2=CC=CC=C12)C1=C(C=CC=C1)C1=CC=CC=C1
C37H29ClN4O2S
null
null
N-(4-{4-[(pyridin-2-yl)methyl]-5-thia-3,9-diazatricyclo[8.4.0.0²,⁶]tetradeca-1(14),2(6),3,10,12-pentaene-9-carbonyl}phenyl)-[1,1'-biphenyl]-2-carboxamide hydrochloride
null
null
null
InChI=1S/C19H18ClN3O3/c1-11(6-7-21)12(2)17-8-15-14(18(24)25-17)4-3-5-16(15)26-19-22-9-13(20)10-23-19/h3-5,9-12,17H,6,8H2,1-2H3
AOSZNSXMWOIGBL-UHFFFAOYSA-N
CC(CC#N)C(C)C1CC2=C(OC3=NC=C(Cl)C=N3)C=CC=C2C(=O)O1
C19H18ClN3O3
null
null
4-{5-[(5-chloropyrimidin-2-yl)oxy]-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl}-3-methylpentanenitrile
null
null
null
InChI=1S/C12H12O4/c1-6-3-7(2)10-8(4-6)5-9(11(13)14)12(15)16-10/h3-4,9H,5H2,1-2H3,(H,13,14)
AOTDZJXOIMHZES-UHFFFAOYSA-N
CC1=CC(=C2C(=C1)CC(C(=O)O2)C(=O)O)C
C12H12O4
CC1=CC(=C2C(=C1)CC(C(=O)O2)C(=O)O)C
6,8-dimethyl-2-oxo-3,4-dihydrochromene-3-carboxylic acid
6,8-dimethyl-2-oxo-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
{"alternativeParents":["CHEMONTID:0003410","CHEMONTID:0000346","CHEMONTID:0002448","CHEMONTID:0000133","CHEMONTID:0000050","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002642","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C30H21Cl2N5O3/c1-36-17-34-16-25(36)30(39,19-4-7-21(31)8-5-19)20-6-11-24-23(14-20)27(32)28(29(35-24)37-13-12-26(37)38)40-22-9-2-18(15-33)3-10-22/h2-11,14,16-17,39H,12-13H2,1H3
AOTGFRMZPWMERV-UHFFFAOYSA-N
CN1C=NC=C1C(O)(C1=CC=C(Cl)C=C1)C1=CC2=C(C=C1)N=C(N1CCC1=O)C(OC1=CC=C(C=C1)C#N)=C2Cl
C30H21Cl2N5O3
CN1C=NC=C1C(C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N=C(C(=C4Cl)OC5=CC=C(C=C5)C#N)N6CCC6=O)O
4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-oxoazetidin-1-yl)quinolin-3-yl]oxybenzonitrile
4-({4-chloro-6-[(4-chlorophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-2-(2-oxoazetidin-1-yl)quinolin-3-yl}oxy)benzonitrile
null
{"jp":1,"cn":1,"us":1}
null
InChI=1S/C13H15ClN4OS/c1-8(10-5-6-15-7-11(10)14)20(19)13-17-16-12(18(13)2)9-3-4-9/h5-9H,3-4H2,1-2H3
AOTHRPNHMCBQFC-UHFFFAOYSA-N
CC(C1=CC=NC=C1Cl)[S](=O)C1=NN=C(C2CC2)N1C
C13H15ClN4OS
null
null
3-chloro-4-{1-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfinyl]ethyl}pyridine
null
null
null
InChI=1S/C20H19ClF4N4O6S/c1-9(16(31)27-6-19(7-35-8-19)17(32)34-2)36-13-4-12(11(22)3-10(13)21)28-15(30)5-14(20(23,24)25)29(26)18(28)33/h3-5,9H,6-8,26H2,1-2H3,(H,27,31)
AOTIAORKPFPDHW-UHFFFAOYSA-N
COC(=O)C1(CNC(=O)C(C)SC2=CC(N3C(=O)C=C(N(N)C3=O)C(F)(F)F)=C(F)C=C2Cl)COC1
C20H19ClF4N4O6S
null
null
methyl 3-{[2-({5-[3-amino-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-chloro-4-fluorophenyl}sulfanyl)propanamido]methyl}oxetane-3-carboxylate
null
null
null
InChI=1S/C18H16F5N7O4S/c1-9-5-4-6-12(30-17(31)29(2)27-28-30)11(9)8-35-16(34-18(21,22)23)25-24-13(14(19)20)10-7-33-26-15(10)32-3/h4-7,14H,8H2,1-3H3
AOTKPNGFUYRMEK-UHFFFAOYSA-N
COC1=NOC=C1C(=NN=C(OC(F)(F)F)SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)F
C18H16F5N7O4S
null
null
1-(2-{[({2-[2,2-difluoro-1-(3-methoxy-1,2-oxazol-4-yl)ethylidene]hydrazin-1-ylidene}(trifluoromethoxy)methyl)sulfanyl]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C59H104N18O20/c1-9-30(6)47(76-43(80)27-66-51(88)34(16-10-13-19-60)71-57(94)46(29(4)5)77-53(90)36(18-12-15-21-62)69-50(87)33(63)23-41(64)78)58(95)74-37(22-28(2)3)54(91)73-38(24-42(65)79)55(92)70-35(17-11-14-20-61)52(89)68-31(7)48(85)67-32(8)49(86)72-39(25-44(81)82)56(93)75-40(59(96)97)26-45(83)84/h28-40,46-47H,...
AOTPBZLZLIMNEP-GOOQWKNTSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O
C59H104N18O20
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-carbamoylpropanamido]hexanamido]-3-methylbutanamido]hexanamido]acetamido}-3-methylpentanamido]-4-methylpentanamido]-3-carbamoylpropanamido]hexanamido]propanamido]propanamido]-3-carboxypro...
null
null
null
InChI=1S/C12H12N3O2.C5H5.Fe/c1-3-17-12(16)11(15-14)10-6-8(2)4-5-9(10)7-13;1-2-4-5-3-1;/h4-6,10H,3H2,1-2H3;1-5H;/q2*-1;+2
AOTPNEMAIFCRQZ-UHFFFAOYSA-N
[CH]12=[C]3(C)[CH-]4C([C]5(=[CH]1[Fe++]23451234[CH-]5[CH]1=[CH]2[CH]3=[CH]45)C#N)C(C(=O)OCC)=[N+]=[N-]
C17H17FeN3O2
[CH]12=[C]3(C)[CH-]4C([C]5(=[CH]1[Fe++]23451234[CH-]5[CH]1=[CH]2[CH]3=[CH]45)C#N)C(C(=O)OCC)=[N+]=[N-]
null
5'-cyano-6'-(1-diazo-2-ethoxy-2-oxoethyl)-2'-methyl-1-ferraspiro[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane-1,1'-pentacyclo[3.2.0.0¹,³.0¹,⁴.0²,⁷]heptane]-2,2',4,4'-tetraene-1,1-bis(ylium)-6,7'-diuide
null
null
null
InChI=1S/C21H23NOS/c1-3-4-5-9-12-20(17-13-15-19(23-2)16-14-17)22-21(24)18-10-7-6-8-11-18/h6-8,10-11,13-16,20H,3-5H2,1-2H3,(H,22,24)
AOTRYQJOYZVHHA-UHFFFAOYSA-N
CCCCC#CC(NC(=S)C1=CC=CC=C1)C1=CC=C(OC)C=C1
C21H23NOS
null
null
N-[1-(4-methoxyphenyl)hept-2-yn-1-yl]benzenecarbothioamide
null
null
null
InChI=1S/C17H25NO3/c1-6-12(3)18(13(4)7-2)16(19)14-9-8-10-15(11-14)17(20)21-5/h8-13H,6-7H2,1-5H3
AOTUKFQXSKCABC-UHFFFAOYSA-N
CCC(C)N(C(C)CC)C(=O)C1=CC(=CC=C1)C(=O)OC
C17H25NO3
null
null
methyl 3-[bis(butan-2-yl)carbamoyl]benzoate
null
null
null
InChI=1S/C16H22ClNO6S/c1-12-4-6-13(7-5-12)25(21,22)18-10-11-24-16(14(18)19,8-3-9-17)15(20)23-2/h4-7,14,19H,3,8-11H2,1-2H3/t14-,16-/m1/s1
AOTUUZVCYJPJLX-VTLFJGNJSA-N
COC(=O)[C@]1(CCCCl)OCCN([C@@H]1O)[S](=O)(=O)C1=CC=C(C)C=C1
C16H22ClNO6S
null
null
methyl (2R,3R)-2-(3-chloropropyl)-3-hydroxy-4-(4-methylbenzenesulfonyl)morpholine-2-carboxylate
null
null
null
InChI=1S/C23H24FN5O3S/c1-5-22-25-12-21(33-22)15-9-10-20(17(24)11-15)31-13-16-18(29-23(30)28(4)26-27-29)7-6-8-19(16)32-14(2)3/h6-12,14H,5,13H2,1-4H3
AOTVYIQBMFQGAB-UHFFFAOYSA-N
CCC1=NC=C(S1)C1=CC(F)=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1
C23H24FN5O3S
null
null
1-(2-{[4-(2-ethyl-1,3-thiazol-5-yl)-2-fluorophenoxy]methyl}-3-(propan-2-yloxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H25NO3S/c26-23(18-29-17-21-12-7-15-28-21)22(16-20-10-5-2-6-11-20)25-24(27)14-13-19-8-3-1-4-9-19/h1-12,15,22H,13-14,16-18H2,(H,25,27)/t22-/m0/s1
AOTWJTWMMYWMMM-QFIPXVFZSA-N
O=C(CCC1=CC=CC=C1)N[C@@H](CC1=CC=CC=C1)C(=O)CSCC1=CC=CO1
C24H25NO3S
O=C(CCC1=CC=CC=C1)NC(CC1=CC=CC=C1)C(=O)CSCC1=CC=CO1
N-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-3-phenylpropanamide
N-[(2S)-4-{[(furan-2-yl)methyl]sulfanyl}-3-oxo-1-phenylbutan-2-yl]-3-phenylpropanamide
{"alternativeParents":["CHEMONTID:0000331","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0001663","CHEMONTID:0000118","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0003862","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000188","intermediateNodes":[...
{"de":1,"jp":1}
null
InChI=1S/C20H18ClN3O3S/c1-12(2)5-4-8-27-20(11-22)16-14(17(25)18(20)26)6-3-7-15(16)28-19-23-9-13(21)10-24-19/h3,5-7,9-10,17,25H,4,8H2,1-2H3
AOUAGAOOJDUFKD-UHFFFAOYSA-N
CC(C)=CCCOC1(C#N)C(=O)C(O)C2=CC=CC(SC3=NC=C(Cl)C=N3)=C12
C20H18ClN3O3S
null
null
7-[(5-chloropyrimidin-2-yl)sulfanyl]-3-hydroxy-1-[(4-methylpent-3-en-1-yl)oxy]-2-oxo-2,3-dihydro-1H-indene-1-carbonitrile
null
null
null
InChI=1S/C30H54N4O8/c1-17(2)13-21(27(37)33-23(15-19(5)6)29(39)41-9)31-25(35)11-12-26(36)32-22(14-18(3)4)28(38)34-24(16-20(7)8)30(40)42-10/h17-24H,11-16H2,1-10H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)/t21-,22-,23+,24+/m1/s1
AOUCCEUPRAMWMH-LWSSLDFYSA-N
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)CCC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC
C30H54N4O8
null
null
methyl (2S)-2-[(2R)-2-(3-{[(1R)-1-{[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}propanamido)-4-methylpentanamido]-4-methylpentanoate
null
null
null
InChI=1S/C17H14ClFIN3O2S/c1-3-26(25)17-15(21-14-9-13(20)4-5-23(14)17)22(2)16(24)10-6-11(18)8-12(19)7-10/h4-9H,3H2,1-2H3
AOUFSIUFPZQXMS-UHFFFAOYSA-N
CC[S](=O)C1=C(N=C2C=C(I)C=CN12)N(C)C(=O)C1=CC(Cl)=CC(F)=C1
C17H14ClFIN3O2S
null
null
3-chloro-N-[3-(ethanesulfinyl)-7-iodoimidazo[1,2-a]pyridin-2-yl]-5-fluoro-N-methylbenzamide
null
null
null
InChI=1S/C22H23N5O2S/c1-5-18-21(30-13-23-18)16-9-10-20(15(3)11-16)29-12-17-14(2)7-6-8-19(17)27-22(28)26(4)24-25-27/h6-11,13H,5,12H2,1-4H3
AOUFZKCSTCCWNF-UHFFFAOYSA-N
CCC1=C(SC=N1)C1=CC(C)=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C1
C22H23N5O2S
null
null
1-(2-{[4-(4-ethyl-1,3-thiazol-5-yl)-2-methylphenoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H16BrN/c1-15(2,14-8-3-4-9-17-14)11-12-6-5-7-13(16)10-12/h3-10H,11H2,1-2H3
AOUIORZMNLDCIB-UHFFFAOYSA-N
CC(C)(CC1=CC(Br)=CC=C1)C1=CC=CC=N1
C15H16BrN
CC(C)(CC1=CC(Br)=CC=C1)C1=CC=CC=N1
null
2-[1-(3-bromophenyl)-2-methylpropan-2-yl]pyridine
null
null
null
InChI=1S/C29H36N6O4/c1-18-19(2)39-28(38)22-12-11-21(15-23(18)22)32-29-31-16-24(27(37)30-13-8-14-35(3)4)26(34-29)33-25(17-36)20-9-6-5-7-10-20/h5-7,9-12,15-16,18-19,25,36H,8,13-14,17H2,1-4H3,(H,30,37)(H2,31,32,33,34)/t18?,19?,25-/m1/s1
AOULDFLKUAINLP-ZPHNUYGRSA-N
CC1OC(=O)C2=CC=C(NC3=NC=C(C(=O)NCCCN(C)C)C(N[C@H](CO)C4=CC=CC=C4)=N3)C=C2C1C
C29H36N6O4
null
null
2-[(3,4-dimethyl-1-oxo-3,4-dihydro-1H-2-benzopyran-6-yl)amino]-N-[3-(dimethylamino)propyl]-4-{[(1S)-2-hydroxy-1-phenylethyl]amino}pyrimidine-5-carboxamide
null
null
null
InChI=1S/C27H27ClO2S/c1-5-18-12-20(19-6-8-22(28)9-7-19)10-15(2)25(18)26-24(29)13-23(27(26)30)17(4)21-11-16(3)31-14-21/h6-12,14,17,23,26H,5,13H2,1-4H3
AOUMIQBNYMSOKV-UHFFFAOYSA-N
CCC1=C(C2C(=O)CC(C(C)C3=CSC(C)=C3)C2=O)C(C)=CC(=C1)C1=CC=C(Cl)C=C1
C27H27ClO2S
null
null
2-{4'-chloro-3-ethyl-5-methyl-[1,1'-biphenyl]-4-yl}-4-[1-(5-methylthiophen-3-yl)ethyl]cyclopentane-1,3-dione
null
null
null
InChI=1S/C20H23ClN5O10PS2/c1-22-15(11-26(30)31)25(10-14-9-23-19(21)39-14)20(29)36-18(17(28)24-37(32,33-2)38-3)35-16(27)12-34-13-7-5-4-6-8-13/h4-9,11,18,22H,10,12H2,1-3H3,(H,24,28,32)/b15-11-
AOUMYZOMCMXLOH-PTNGSMBKSA-N
CN\C(=C\[N](=O)=O)N(CC1=CN=C(Cl)S1)C(=O)OC(OC(=O)COC1=CC=CC=C1)C(=O)N[P](=O)(OC)SC
C20H23ClN5O10PS2
null
null
({[(2-chloro-1,3-thiazol-5-yl)methyl][(Z)-1-(methylamino)-2-nitroethenyl]carbamoyl}oxy)({[methoxy(methylsulfanyl)phosphoryl]carbamoyl})methyl 2-phenoxyacetate
null
null
null
InChI=1S/C16H14N4O3/c1-22-12-4-2-3-11(9-12)19-16(21)13-14(20-23-15(13)17)10-5-7-18-8-6-10/h2-9H,17H2,1H3,(H,19,21)
AOUNBUMNIHWKSU-UHFFFAOYSA-N
COC1=CC=CC(=C1)NC(=O)C2=C(ON=C2C3=CC=NC=C3)N
C16H14N4O3
COC1=CC=CC(=C1)NC(=O)C2=C(ON=C2C3=CC=NC=C3)N
5-amino-N-(3-methoxyphenyl)-3-pyridin-4-yl-1,2-oxazole-4-carboxamide
5-amino-N-(3-methoxyphenyl)-3-(pyridin-4-yl)-1,2-oxazole-4-carboxamide
{"alternativeParents":["CHEMONTID:0003999","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0003890","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:000415...
{"ca":1,"ep":1,"no":1,"us":1,"wo":1}
null
InChI=1S/C19H14ClF5N2O2/c20-11-3-2-10(16(23)15(11)17(24)25)9-5-6-26-18(28)14(9)19(29)27-13-4-1-8(21)7-12(13)22/h1-4,7,9,14,17H,5-6H2,(H,26,28)(H,27,29)
AOUSUGVDLBDCNM-UHFFFAOYSA-N
FC(F)C1=C(Cl)C=CC(C2CCNC(=O)C2C(=O)NC2=C(F)C=C(F)C=C2)=C1F
C19H14ClF5N2O2
null
null
4-[4-chloro-3-(difluoromethyl)-2-fluorophenyl]-N-(2,4-difluorophenyl)-2-oxopiperidine-3-carboxamide
null
null
null
InChI=1S/C44H22F15N3/c45-40(46,47)29-14-10-23(11-15-29)34-8-3-9-35(36(34)24-12-16-30(17-13-24)41(48,49)50)27-18-28(22-33(21-27)44(57,58)59)39-61-37(25-4-1-6-31(19-25)42(51,52)53)60-38(62-39)26-5-2-7-32(20-26)43(54,55)56/h1-22H
AOUULUXDOUGWKR-UHFFFAOYSA-N
FC(F)(F)C1=CC=C(C=C1)C1=CC=CC(C2=CC(=CC(=C2)C(F)(F)F)C2=NC(=NC(=N2)C2=CC(=CC=C2)C(F)(F)F)C2=CC(=CC=C2)C(F)(F)F)=C1C1=CC=C(C=C1)C(F)(F)F
C44H22F15N3
null
null
2-[3-(trifluoromethyl)-5-[4'-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-[1,1'-biphenyl]-2-yl]phenyl]-4,6-bis[3-(trifluoromethyl)phenyl]-1,3,5-triazine
null
null
null
InChI=1S/C26H21ClF6N2O2S/c1-38-10-4-9-34-23(36)21-8-7-20(18-5-2-3-6-19(18)21)22-14-24(37-35-22,26(31,32)33)15-11-16(25(28,29)30)13-17(27)12-15/h2-3,5-8,11-13H,4,9-10,14H2,1H3,(H,34,36)/t24-/m1/s1
AOUUVNRGFWRJPV-XMMPIXPASA-N
CSCCCNC(=O)C1=CC=C(C2=NO[C@](C2)(C2=CC(=CC(Cl)=C2)C(F)(F)F)C(F)(F)F)C2=C1C=CC=C2
C26H21ClF6N2O2S
null
null
4-[(5R)-5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[3-(methylsulfanyl)propyl]naphthalene-1-carboxamide
null
null
null
InChI=1S/C7H4ClNO2/c8-5-2-6(10)4(3-9)1-7(5)11/h1-2,10-11H
AOVBRPXANMQGFD-UHFFFAOYSA-N
OC1=CC(C#N)=C(O)C=C1Cl
C7H4ClNO2
C1=C(C(=CC(=C1O)Cl)O)C#N
4-chloro-2,5-dihydroxybenzonitrile
4-chloro-2,5-dihydroxybenzonitrile
{"alternativeparents":["CHEMONTID:0003084","CHEMONTID:0002771","CHEMONTID:0002770","CHEMONTID:0001530","CHEMONTID:0001099","CHEMONTID:0004646","CHEMONTID:0001030","CHEMONTID:0000362","CHEMONTID:0000323","CHEMONTID:0001516","CHEMONTID:0004150"],"class":"CHEMONTID:0000134","directparent":"CHEMONTID:0004695","intermediate...
null
null
InChI=1S/C15H7BrCl3F2N3O/c1-25-9-5-4-8(14(18)22-9)24-12(13(16)23-15(24)19)10-7(20)3-2-6(17)11(10)21/h2-5H,1H3
AOVBSEWFRUIXIT-UHFFFAOYSA-N
COC1=NC(Cl)=C(C=C1)N1C(Cl)=NC(Br)=C1C1=C(F)C(Cl)=CC=C1F
C15H7BrCl3F2N3O
null
null
3-[4-bromo-2-chloro-5-(3-chloro-2,6-difluorophenyl)-1H-imidazol-1-yl]-2-chloro-6-methoxypyridine
null
null
null
InChI=1S/C12H15N/c1-4-11-9(3)10-7-8(2)5-6-12(10)13-11/h5-7,13H,4H2,1-3H3
AOVDIBSCXYCQQF-UHFFFAOYSA-N
CCC1=C(C)C2=CC(C)=CC=C2N1
C12H15N
CCC1=C(C2=C(N1)C=CC(=C2)C)C
2-ethyl-3,5-dimethyl-1H-indole
2-ethyl-3,5-dimethyl-1H-indole
{"alternativeparents":["CHEMONTID:0002257","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0004150"],"class":"CHEMONTID:0000211","directparent":"CHEMONTID:0004529","intermediatenodes":["CHEMONTID:0004196"],"kingdom":"CHEMONTID:0000000","molecularframework":...
null
null
InChI=1S/C19H29NO3/c1-6-12-22-13-10-9-11-17-14(4)19(23-18(21)8-3)16(7-2)15(5)20-17/h6H,1,7-13H2,2-5H3
AOVDJRVVTKSGMI-UHFFFAOYSA-N
CCC(=O)OC1=C(C)C(CCCCOCC=C)=NC(C)=C1CC
C19H29NO3
null
null
3-ethyl-2,5-dimethyl-6-[4-(prop-2-en-1-yloxy)butyl]pyridin-4-yl propanoate
null
null
null
InChI=1S/C24H23N7O5/c1-5-34-23(27-26-22(33-4)18-14-35-20-11-7-9-16(12-25)21(18)20)36-13-17-15(2)8-6-10-19(17)31-24(32)30(3)28-29-31/h6-11,14H,5,13H2,1-4H3
AOVFHRSJZPEDEY-UHFFFAOYSA-N
CCOC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(OC)C1=COC2=CC=CC(C#N)=C12
C24H23N7O5
null
null
3-[({[ethoxy({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy})methylidene]amino}imino)(methoxy)methyl]-1-benzofuran-4-carbonitrile
null
null
null
InChI=1S/C23H17Cl3F2N4O3/c1-11-6-13(14-7-20(25)35-21(14)26)17(24)8-19(11)34-10-15-12(16-9-23(16,27)28)4-3-5-18(15)32-22(33)31(2)29-30-32/h3-8,16H,9-10H2,1-2H3
AOVICVCXVOBISI-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=CC=CC(C2CC2(F)F)=C1COC1=C(C)C=C(C2=C(Cl)OC(Cl)=C2)C(Cl)=C1
C23H17Cl3F2N4O3
null
null
1-(2-{[5-chloro-4-(2,5-dichlorofuran-3-yl)-2-methylphenoxy]methyl}-3-(2,2-difluorocyclopropyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H16F5N7O3S/c1-3-40(38,39)21-19(33-22-32-17(8-9-35(21)22)16-7-4-13(11-30)12-31-16)36-20(37)15-6-5-14(10-18(15)34(36)2)23(25,26)24(27,28)29/h4-10,12H,3H2,1-2H3
AOVIZXCYZUOLDZ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(C=CN12)C1=CC=C(C=N1)C#N)N1N(C)C2=CC(=CC=C2C1=O)C(F)(F)C(F)(F)F
C24H16F5N7O3S
null
null
6-[3-(ethanesulfonyl)-2-[1-methyl-3-oxo-6-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-indazol-2-yl]imidazo[1,2-a]pyrimidin-7-yl]pyridine-3-carbonitrile
null
null
null
InChI=1S/C25H29NO6S/c1-23(2,3)32-22(28)26-20(21(27)31-4)14-17-10-12-18(13-11-17)24-15-25(24,16-24)33(29,30)19-8-6-5-7-9-19/h5-13,20H,14-16H2,1-4H3,(H,26,28)/t20-,24?,25?/m0/s1
AOVJSVRIORJPSL-LXKSKSEUSA-N
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)C23CC2(C3)S(=O)(=O)C4=CC=CC=C4)C(=O)OC
C25H29NO6S
CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)C23CC2(C3)S(=O)(=O)C4=CC=CC=C4)C(=O)OC
methyl (2S)-3-[4-[3-(benzenesulfonyl)-1-bicyclo[1.1.0]butanyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
methyl (2S)-3-{4-[3-(benzenesulfonyl)bicyclo[1.1.0]butan-1-yl]phenyl}-2-{[(tert-butoxy)carbonyl]amino}propanoate
null
null
null
InChI=1S/C30H36FN5O5/c1-3-4-16-38-26-11-10-24(27(31)17-26)18-36(19-25-21-39-22(2)32-25)28-33-30(41-34-28)12-14-35(15-13-30)29(37)40-20-23-8-6-5-7-9-23/h5-11,17,21H,3-4,12-16,18-20H2,1-2H3,(H,33,34)
AOVLLOZEQFBGFO-UHFFFAOYSA-N
CCCCOC1=CC(=C(C=C1)CN(CC2=COC(=N2)C)C3=NC4(CCN(CC4)C(=O)OCC5=CC=CC=C5)ON3)F
C30H36FN5O5
CCCCOC1=CC(=C(C=C1)CN(CC2=COC(=N2)C)C3=NC4(CCN(CC4)C(=O)OCC5=CC=CC=C5)ON3)F
benzyl 3-[(4-butoxy-2-fluorophenyl)methyl-[(2-methyl-1,3-oxazol-4-yl)methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
benzyl 3-{[(4-butoxy-2-fluorophenyl)methyl][(2-methyl-1,3-oxazol-4-yl)methyl]amino}-1-oxa-2,4,8-triazaspiro[4.5]dec-2-ene-8-carboxylate
null
null
null
InChI=1S/C35H28O6/c1-38-28-15-13-20(17-30(28)40-3)26-19-27(35(36)37)32(21-14-16-29(39-2)31(18-21)41-4)34-25-12-8-6-10-23(25)22-9-5-7-11-24(22)33(26)34/h5-19H,1-4H3,(H,36,37)
AOVMYBOKRMEZJF-UHFFFAOYSA-N
COC1=C(OC)C=C(C=C1)C1=CC(C(O)=O)=C(C2=CC(OC)=C(OC)C=C2)C2=C3C=CC=CC3=C3C=CC=CC3=C12
C35H28O6
null
null
1,4-bis(3,4-dimethoxyphenyl)triphenylene-2-carboxylic acid
null
null
null
InChI=1S/C13H12F3N5O3S/c14-13(15,16)12-19-11(21-24-12)10-6-8(20-23-10)2-1-5-25(22,18-7-17)9-3-4-9/h6,9H,1-5H2
AOVWGZCZJJWXBE-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=CC(CCC[S](=O)(=NC#N)C2CC2)=NO1
C13H12F3N5O3S
null
null
cyano[cyclopropyl(oxo)(3-{5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2-oxazol-3-yl}propyl)-λ⁶-sulfanylidene]amine
null
null
null
InChI=1S/C31H27N9O6.3C2HF3O2/c32-9-7-22-24-26(41)34-12-16-3-1-4-17(11-16)13-35-27(42)25-23(8-10-33)46-31(40-25)21-15-44-29(38-21)19-6-2-5-18(36-19)28-37-20(14-43-28)30(39-24)45-22;3*3-2(4,5)1(6)7/h1-6,11,14-15H,7-10,12-13,32-33H2,(H,34,41)(H,35,42);3*(H,6,7)
AOVYPSYSSCHTKQ-UHFFFAOYSA-N
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.NCCC1=C2N=C(O1)C1=COC(=N1)C1=NC(=CC=C1)C1=NC(=CO1)C1=NC(=C(CCN)O1)C(=O)NCC1=CC=CC(CNC2=O)=C1
C37H30F9N9O12
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.NCCC1=C2N=C(O1)C1=COC(=N1)C1=NC(=CC=C1)C1=NC(=CO1)C1=NC(=C(CCN)O1)C(=O)NCC1=CC=CC(CNC2=O)=C1
null
8,22-bis(2-aminoethyl)-3,7,23,27-tetraoxa-11,19,33,34,35,37,38-heptaazaheptacyclo[27.3.1.1²,⁵.1⁶,⁹.1¹³,¹⁷.1²¹,²⁴.1²⁵,²⁸]octatriaconta-1(33),2(38),4,6(37),8,13(36),14,16,21,24(35),25,28(34),29,31-tetradecaene-10,20-dione; tris(trifluoroacetic acid)
null
null
null
InChI=1S/C21H24F3N3OS.2CH4O3S/c1-25-8-10-26(11-9-25)13-16(14-28)27-17-4-2-3-5-19(17)29-20-7-6-15(12-18(20)27)21(22,23)24;2*1-5(2,3)4/h2-7,12,16,28H,8-11,13-14H2,1H3;2*1H3,(H,2,3,4)
AOWARRKTPHVPIP-UHFFFAOYSA-N
CN1CCN(CC(CO)N2C3=CC=CC=C3SC3=CC=C(C=C23)C(F)(F)F)CC1.C[S](O)(=O)=O.C[S](O)(=O)=O
C23H32F3N3O7S3
null
null
3-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propan-1-ol; bis(methanesulfonic acid)
null
null
null
InChI=1S/C33H42O9/c1-6-9-23-27(14-12-22(20(3)34)29(23)35)40-17-8-18-41-28-13-11-21-15-16-33(32(37)39-5,26-19-25(26)31(36)38-4)42-30(21)24(28)10-7-2/h11-14,25-26,35H,6-10,15-19H2,1-5H3
AOWAVOUTNMFHOM-UHFFFAOYSA-N
CCCC1=C(OCCCOC2=CC=C3CCC(OC3=C2CCC)(C2CC2C(=O)OC)C(=O)OC)C=CC(C(C)=O)=C1O
C33H42O9
CCCC1=C(C=CC(=C1O)C(=O)C)OCCCOC2=C(C3=C(CCC(O3)(C4CC4C(=O)OC)C(=O)OC)C=C2)CCC
methyl 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-(2-methoxycarbonylcyclopropyl)-8-propyl-3,4-dihydrochromene-2-carboxylate
methyl 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-[2-(methoxycarbonyl)cyclopropyl]-8-propyl-3,4-dihydro-2H-1-benzopyran-2-carboxylate
{"intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670","CHEMONTID:0004296"],"alternativeParents":["CHEMONTID:0003410","CHEMONTID:0002811","CHEMONTID:0000119","CHEMONTID:0004742","CHEMONTID:0003671","CHEMONTID:0000321","CHEMONTID:0002341","CHEMONTID:0004647","CHEMONTID:0000128","CHEMONTID:0000346","CHEMONTID:0002...
{"ep":1,"us":4}
null
InChI=1S/C32H21BN2O2S2SeTe/c1-34-20-8-3-5-10-24(20)38(36)26-16-29-18(14-22(26)34)33-19-15-23-27(39(37)25-11-6-4-9-21(25)35(23)2)17-31(19)41-30-13-7-12-28(40-29)32(30)33/h3-17H,1-2H3
AOWDYVAFMLNNLE-UHFFFAOYSA-N
CN1C2=CC=CC=C2[S](=O)C2=C1C=C1B3C4=CC5=C(C=C4[Te]C4=C3C([Se]C1=C2)=CC=C4)[S](=O)C1=CC=CC=C1N5C
C32H21BN2O2S2SeTe
null
null
5,33-dimethyl-12λ⁴,26λ⁴-dithia-16-selena-22-tellura-5,33-diaza-1-boranonacyclo[19.15.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹.0¹⁷,³⁷.0²³,³⁶.0²⁵,³⁴.0²⁷,³²]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene-12,26-dione
null
null
null
InChI=1S/C20H15NS2/c1-14-6-2-5-9-18(14)21-20-13-19(22-23-20)17-11-10-15-7-3-4-8-16(15)12-17/h2-13H,1H3
AOWFXILMPULOTI-UHFFFAOYSA-N
CC1=C(C=CC=C1)N=C1SSC(=C1)C1=CC2=C(C=CC=C2)C=C1
C20H15NS2
null
null
N-(2-methylphenyl)-5-(naphthalen-2-yl)-3H-1,2-dithiol-3-imine
null
null
null
InChI=1S/C20H22Cl2N2O4S/c1-29(26,27)24(13-15-4-2-6-18(21)19(15)22)16-9-7-14(8-10-16)20(25)23-12-17-5-3-11-28-17/h2,4,6-10,17H,3,5,11-13H2,1H3,(H,23,25)
AOWFYYRWJXIHKB-UHFFFAOYSA-N
CS(=O)(=O)N(CC1=C(C(=CC=C1)Cl)Cl)C2=CC=C(C=C2)C(=O)NCC3CCCO3
C20H22Cl2N2O4S
CS(=O)(=O)N(CC1=C(C(=CC=C1)Cl)Cl)C2=CC=C(C=C2)C(=O)NCC3CCCO3
4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
4-{N-[(2,3-dichlorophenyl)methyl]methanesulfonamido}-N-[(oxolan-2-yl)methyl]benzamide
null
null
null
InChI=1S/C18H19ClN2O3/c1-4-23-17(22)11-12(2)20-18-13(3)21-24-16(18)10-9-14-7-5-6-8-15(14)19/h5-11,20H,4H2,1-3H3/b10-9+,12-11+
AOWLLNPKSGBTIF-HULFFUFUSA-N
CCOC(=O)\C=C(/C)NC1=C(ON=C1C)\C=C\C1=C(Cl)C=CC=C1
C18H19ClN2O3
null
null
ethyl (2E)-3-({5-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl}amino)but-2-enoate
null
null
null
InChI=1S/C17H11Cl3F2N2O/c1-2-25-12-7-6-11(21)15(13(12)22)24-14(16(19)23-17(24)20)9-4-3-5-10(18)8-9/h3-8H,2H2,1H3
AOWNABYUGBRMIF-UHFFFAOYSA-N
CCOC1=CC=C(F)C(N2C(Cl)=NC(Cl)=C2C2=CC(Cl)=CC=C2)=C1F
C17H11Cl3F2N2O
null
null
2,4-dichloro-5-(3-chlorophenyl)-1-(3-ethoxy-2,6-difluorophenyl)-1H-imidazole
null
null
null
InChI=1S/C24H18F8N4O4/c1-3-13-15(10-39-20(13)23(27,28)29)12-7-8-18(14(9-12)21(25)26)38-11-16-17(36-22(37)35(2)33-34-36)5-4-6-19(16)40-24(30,31)32/h4-10,21H,3,11H2,1-2H3
AOWRFSGXTOTZFA-UHFFFAOYSA-N
CCC1=C(OC=C1C1=CC(C(F)F)=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C24H18F8N4O4
null
null
1-(2-{[2-(difluoromethyl)-4-[4-ethyl-5-(trifluoromethyl)furan-3-yl]phenoxy]methyl}-3-(trifluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H12FNO2S/c20-13-10-11-15-16-8-4-5-9-18(16)21-19(17(15)12-13)24(22,23)14-6-2-1-3-7-14/h1-12H
AOWRIVCUIQPGTO-UHFFFAOYSA-N
FC1=CC2=C(N=C3C=CC=CC3=C2C=C1)[S](=O)(=O)C1=CC=CC=C1
C19H12FNO2S
null
null
6-(benzenesulfonyl)-8-fluorophenanthridine
null
null
null
InChI=1S/C29H32N4O3S/c1-29(2,3)20-8-11-22-18(14-20)13-19-15-25(37-28(19)33-22)27(35)32-23(16-30)17-6-9-21(10-7-17)31-26(34)24-5-4-12-36-24/h4-7,9-10,12-13,15,20,23H,8,11,14,16,30H2,1-3H3,(H,31,34)(H,32,35)/t20-,23-/m1/s1
AOWSOFARWUVYBW-NFBKMPQASA-N
CC(C)(C)[C@@H]1CCC2=C(C1)C=C3C=C(SC3=N2)C(=O)N[C@H](CN)C4=CC=C(C=C4)NC(=O)C5=CC=CO5
C29H32N4O3S
CC(C)(C)C1CCC2=C(C1)C=C3C=C(SC3=N2)C(=O)NC(CN)C4=CC=C(C=C4)NC(=O)C5=CC=CO5
(6R)-N-[(1S)-2-amino-1-[4-(furan-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
(6R)-N-[(1S)-2-amino-1-[4-(furan-2-amido)phenyl]ethyl]-6-tert-butyl-5H,6H,7H,8H-thieno[2,3-b]quinoline-2-carboxamide
{"intermediateNodes":["CHEMONTID:0004712","CHEMONTID:0004755"],"alternativeParents":["CHEMONTID:0000344","CHEMONTID:0002018","CHEMONTID:0003482","CHEMONTID:0004817","CHEMONTID:0004758","CHEMONTID:0003899","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0004...
{"ca":1}
null
InChI=1S/C59H41N5O4/c1-65-38-21-25-51-46(29-38)47-30-39(66-2)22-26-52(47)63(51)36-17-13-34(14-18-36)50-33-60-55(59-58(50)61-56-44-11-7-5-9-42(44)43-10-6-8-12-45(43)57(56)62-59)35-15-19-37(20-16-35)64-53-27-23-40(67-3)31-48(53)49-32-41(68-4)24-28-54(49)64/h5-33H,1-4H3
AOWTYLNIXGOWGD-UHFFFAOYSA-N
COC1=CC=C2N(C3=CC=C(OC)C=C3C2=C1)C1=CC=C(C=C1)C1=CN=C(C2=CC=C(C=C2)N2C3=CC=C(OC)C=C3C3=CC(OC)=CC=C23)C2=NC3=C(N=C12)C1=CC=CC=C1C1=CC=CC=C31
C59H41N5O4
COC1=CC=C2N(C3=CC=C(OC)C=C3C2=C1)C1=CC=C(C=C1)C1=CN=C(C2=CC=C(C=C2)N2C3=CC=C(OC)C=C3C3=CC(OC)=CC=C23)C2=NC3=C(N=C12)C1=CC=CC=C1C1=CC=CC=C31
null
17,20-bis[4-(3,6-dimethoxy-9H-carbazol-9-yl)phenyl]-15,18,22-triazapentacyclo[12.8.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
null
null
null
InChI=1S/C18H14BrF3N2O3/c1-26-9-27-17(25)6-14(10-2-12(20)5-13(21)3-10)15(7-23)11-4-16(19)18(22)24-8-11/h2-5,8,14-15H,6,9H2,1H3/t14-,15-/m1/s1
AOWVHRCXHQJRND-HUUCEWRRSA-N
COCOC(=O)C[C@@H]([C@H](C#N)C1=CN=C(F)C(Br)=C1)C1=CC(F)=CC(F)=C1
C18H14BrF3N2O3
null
null
methoxymethyl (3S,4S)-4-(5-bromo-6-fluoropyridin-3-yl)-4-cyano-3-(3,5-difluorophenyl)butanoate
null
null
null
InChI=1S/C18H25NO3/c1-4-22-18(20)13-10-16-15-7-6-14(21-3)9-12(15)5-8-17(16)19(2)11-13/h6-7,9,13,16-17H,4-5,8,10-11H2,1-3H3
AOWYWGRFLAKKQM-UHFFFAOYSA-N
CCOC(=O)C1CC2C(CCC3=CC(OC)=CC=C23)N(C)C1
C18H25NO3
null
null
ethyl 8-methoxy-4-methyl-1H,2H,3H,4H,4aH,5H,6H,10bH-benzo[f]quinoline-2-carboxylate
null
null
null
InChI=1S/C26H28N4O3S/c1-16(2)33-24-7-5-6-22(30-26(31)29(4)27-28-30)21(24)14-32-23-11-10-19(12-17(23)3)20-13-25(34-15-20)18-8-9-18/h5-7,10-13,15-16,18H,8-9,14H2,1-4H3
AOWZZGXYMLTNRF-UHFFFAOYSA-N
CC(C)OC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C=C1)C1=CSC(=C1)C1CC1
C26H28N4O3S
null
null
1-(2-{[4-(5-cyclopropylthiophen-3-yl)-2-methylphenoxy]methyl}-3-(propan-2-yloxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H20N2O2.Cl.Mn/c31-27-15-13-19-7-1-3-9-21(19)23(27)17-29-25-11-5-6-12-26(25)30-18-24-22-10-4-2-8-20(22)14-16-28(24)32;;/h1-18,31-32H;;/q;-1;+3/p-2
AOXALIMOCWUTPQ-UHFFFAOYSA-L
[Cl-][Mn+3]123[O-]C4=CC=C5C=CC=CC5=C4C=[N]1C1=CC=CC=C1[N]2=CC1=C2C=CC=CC2=CC=C1[O-]3 |c:7,9,12,15,20,22,26,28,30,32,35,37,t:3,5,18,(3.43,3.56,;5.32,4.65,;6.64,5.04,;7.97,4.65,;9.3,5.43,;10.64,4.65,;10.64,3.1,;11.97,2.33,;11.97,.78,;10.64,,;9.3,.78,;9.3,2.33,;7.97,3.1,;6.64,2.33,;5.32,3.1,;2.66,3.1,;1.33,2.33,;,3.1,;,4....
C28H18ClMnN2O2
null
null
null
null
null
null
InChI=1S/C20H19N3O/c1-13-8-10-16(11-9-13)23-20-19(14(2)22-23)17(12-18(24)21-20)15-6-4-3-5-7-15/h3-11,17H,12H2,1-2H3,(H,21,24)
AOXCUKWGBQXPFM-UHFFFAOYSA-N
CC1=NN(C2=C1C(CC(=O)N2)C1=CC=CC=C1)C1=CC=C(C)C=C1
C20H19N3O
CC1=NN(C2=C1C(CC(=O)N2)C1=CC=CC=C1)C1=CC=C(C)C=C1
null
3-methyl-1-(4-methylphenyl)-4-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
null
null
null
InChI=1S/C21H19N5OS/c1-13-5-8-28-20(13)15-10-16-12-25(7-4-17(16)23-11-15)21-14(2)9-18-22-6-3-19(27)26(18)24-21/h3,5-6,8-11H,4,7,12H2,1-2H3
AOXGPOCTYXBUSN-UHFFFAOYSA-N
null
C21H19N5OS
null
8-methyl-7-[3-(3-methylthiophen-2-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimido[1,2-b]pyridazin-4-one
8-methyl-7-[3-(3-methylthiophen-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl]-4H-pyrimido[1,2-b]pyridazin-4-one
null
null
null
InChI=1S/C12H17N3O3S/c1-5(2)11(18)15-12(19)9(14)6-3-7(13)10(17)8(16)4-6/h3-4,9,12,16-17,19H,1,13-14H2,2H3,(H,15,18)
AOXJVJQRAPVDOB-UHFFFAOYSA-N
CC(=C)C(=O)NC(S)C(N)C1=CC(N)=C(O)C(O)=C1
C12H17N3O3S
null
null
N-[2-amino-2-(3-amino-4,5-dihydroxyphenyl)-1-sulfanylethyl]-2-methylprop-2-enamide
null
null
null
InChI=1S/C25H32N4O5/c1-25(2,3)34-24(32)29-13-10-18(11-14-29)22(30)28-19-8-5-7-17(15-19)16-27-23(31)21-20(33-4)9-6-12-26-21/h5-9,12,15,18H,10-11,13-14,16H2,1-4H3,(H,27,31)(H,28,30)
AOXKOSITCIRAAV-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC(CC1)C(=O)NC2=CC=CC(=C2)CNC(=O)C3=C(C=CC=N3)OC
C25H32N4O5
CC(C)(C)OC(=O)N1CCC(CC1)C(=O)NC2=CC=CC(=C2)CNC(=O)C3=C(C=CC=N3)OC
tert-butyl 4-[[3-[[(3-methoxypyridine-2-carbonyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate
tert-butyl 4-[(3-{[(3-methoxypyridin-2-yl)formamido]methyl}phenyl)carbamoyl]piperidine-1-carboxylate
null
null
null
InChI=1S/C17H18N4OS/c1-2-13(1)3-4-15-5-6-17(23-15)16(9-21-8-7-18-12-21)20-19-14-10-22-11-14/h5-8,12-14,19H,1-2,9-11H2
AOXMLNQJFWSQJL-UHFFFAOYSA-N
C(N1C=CN=C1)C(=NNC1COC1)C1=CC=C(S1)C#CC1CC1
C17H18N4OS
null
null
1-{2-[5-(2-cyclopropylethynyl)thiophen-2-yl]-2-[2-(oxetan-3-yl)hydrazin-1-ylidene]ethyl}-1H-imidazole
null
null
null
InChI=1S/C8H12.2C2H3N.2F6P.Pd/c1-2-4-6-8-7-5-3-1;2*1-2-3;2*1-7(2,3,4,5)6;/h1-2,7-8H,3-6H2;2*1H3;;;/q;;;2*-1;+2/b2-1-,8-7-;;;;;
AOXQRKGAQHRSTP-XRGHXPOKSA-N
[F-][P+5]([F-])([F-])([F-])([F-])[F-].[F-][P+5]([F-])([F-])([F-])([F-])[F-].CC#[N][Pd++]123([N]#CC)[CH]4=[CH]1CC[CH]2=[CH]3CC4
C12H18F12N2P2Pd
null
null
null
null
null
null
InChI=1S/C13H11BrCl3N3O2S/c1-23(21,22)20-13(14)10(17)12(19-20)11-8(16)5-7(15)9(18-11)4-6-2-3-6/h5-6H,2-4H2,1H3
AOXXZGJAMGOLRP-UHFFFAOYSA-N
C[S](=O)(=O)N1N=C(C(Cl)=C1Br)C1=C(Cl)C=C(Cl)C(CC2CC2)=N1
C13H11BrCl3N3O2S
null
null
2-(5-bromo-4-chloro-1-methanesulfonyl-1H-pyrazol-3-yl)-3,5-dichloro-6-(cyclopropylmethyl)pyridine
null
null
null
InChI=1S/C30H29F2N7O3/c1-4-23(40)37-11-13-38(14-12-37)28-18-16-20(32)26-24-19(31)6-5-7-21(24)33-10-15-42-22-8-9-34-25(17(2)3)27(22)39(29(18)35-26)30(41)36-28/h4-9,16-17,33H,1,10-15H2,2-3H3
AOXYQHVTHMZLJV-UHFFFAOYSA-N
CC(C)C1=NC=CC2=C1N3C4=NC(=C(C=C4C(=NC3=O)N5CCN(CC5)C(=O)C=C)F)C6=C(C=CC=C6F)NCCO2
C30H29F2N7O3
CC(C)C1=NC=CC2=C1N3C4=NC(=C(C=C4C(=NC3=O)N5CCN(CC5)C(=O)C=C)F)C6=C(C=CC=C6F)NCCO2
16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-8-oxa-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one
16,19-difluoro-22-[4-(prop-2-enoyl)piperazin-1-yl]-3-(propan-2-yl)-8-oxa-1,4,11,23,26-pentaazapentacyclo[16.6.2.0²,⁷.0¹²,¹⁷.0²¹,²⁵]hexacosa-2,4,6,12,14,16,18,20,22,25-decaen-24-one
null
null
null
InChI=1S/C20H19ClO2/c1-20(2,22)17-11-8-13-6-4-5-7-15(13)19(17)16-10-9-14(21)12-18(16)23-3/h4-12,22H,1-3H3
AOYASKFGBWYUTK-UHFFFAOYSA-N
COC1=C(C=CC(Cl)=C1)C1=C(C=CC2=C1C=CC=C2)C(C)(C)O
C20H19ClO2
null
null
2-[1-(4-chloro-2-methoxyphenyl)naphthalen-2-yl]propan-2-ol
null
null
null
InChI=1S/C24H28N2O6S/c1-8-16-10-15(3)18(17-9-14(2)12-25-13-17)11-19(16)24(26(29)30)20(27)22(4,5)33(31,32)23(6,7)21(24)28/h9-13H,8H2,1-7H3
AOYCJYPIFPZRIW-UHFFFAOYSA-N
CCC1=C(C=C(C(C)=C1)C1=CN=CC(C)=C1)C1(C(=O)C(C)(C)[S](=O)(=O)C(C)(C)C1=O)[N](=O)=O
C24H28N2O6S
null
null
4-[2-ethyl-4-methyl-5-(5-methylpyridin-3-yl)phenyl]-2,2,6,6-tetramethyl-4-nitro-1λ⁶-thiane-1,1,3,5-tetrone
null
null
null
InChI=1S/C22H19F3N8O4/c1-4-13-10-15(32-20(37-22(23,24)25)27-19(28-32)35-3)8-9-18(13)36-12-16-14(11-26)6-5-7-17(16)33-21(34)31(2)29-30-33/h5-10H,4,12H2,1-3H3
AOYDTXMPGVPRBY-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2C#N)N2N=NN(C)C2=O)C=CC(=C1)N1N=C(OC)N=C1OC(F)(F)F
C22H19F3N8O4
null
null
2-({2-ethyl-4-[3-methoxy-5-(trifluoromethoxy)-1H-1,2,4-triazol-1-yl]phenoxy}methyl)-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C28H37FN4O2/c1-19(2)22-8-4-10-24(16-22)31-28(35)32-26-17-30-12-11-25(26)27(34)33-13-5-7-21(18-33)14-20-6-3-9-23(29)15-20/h3-4,6,8-10,15-16,19,21,25-26,30H,5,7,11-14,17-18H2,1-2H3,(H2,31,32,35)
AOYKGCNWWGAMIY-UHFFFAOYSA-N
CC(C)C1=CC=CC(NC(=O)NC2CNCCC2C(=O)N2CCCC(CC3=CC(F)=CC=C3)C2)=C1
C28H37FN4O2
null
null
1-(4-{3-[(3-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-3-yl)-3-[3-(propan-2-yl)phenyl]urea
null
null
null
InChI=1S/C17H12F4N4O/c1-3-11-14(17(19,20)21)24-16(25-15(11)22)23-8(2)13-7-9-6-10(18)4-5-12(9)26-13/h1,4-8H,2H3,(H3,22,23,24,25)
AOYNESPRPWXANZ-UHFFFAOYSA-N
CC(NC1=NC(N)=C(C#C)C(=N1)C(F)(F)F)C1=CC2=CC(F)=CC=C2O1
C17H12F4N4O
null
null
5-ethynyl-N2-[1-(5-fluoro-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
null
null
null
InChI=1S/C27H27ClF4N4O5S/c1-14(15-8-6-5-7-9-15)34-21(37)13-41-24(39)23(26(2,3)4)42-19-11-18(17(29)10-16(19)28)35-22(38)12-20(27(30,31)32)36(33)25(35)40/h5-12,14,23H,13,33H2,1-4H3,(H,34,37)
AOYWHEKYVUMSEM-UHFFFAOYSA-N
CC(NC(=O)COC(=O)C(SC1=C(Cl)C=C(F)C(=C1)N1C(=O)C=C(N(N)C1=O)C(F)(F)F)C(C)(C)C)C1=CC=CC=C1
C27H27ClF4N4O5S
CC(NC(=O)COC(=O)C(SC1=C(Cl)C=C(F)C(=C1)N1C(=O)C=C(N(N)C1=O)C(F)(F)F)C(C)(C)C)C1=CC=CC=C1
null
[(1-phenylethyl)carbamoyl]methyl 2-({5-[3-amino-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-chloro-4-fluorophenyl}sulfanyl)-3,3-dimethylbutanoate
null
null
null
InChI=1S/C21H23NO4S3/c1-22(15-21(27-13-8-14-28-21)17-11-6-3-7-12-17)20(23)19-18(25-29(24)26-19)16-9-4-2-5-10-16/h2-7,9-12,18-19H,8,13-15H2,1H3/t18-,19+,29?/m0/s1
AOYXDUGDKOHIFI-VQSPDULUSA-N
CN(CC1(SCCCS1)C1=CC=CC=C1)C(=O)[C@@H]1O[S](=O)O[C@H]1C1=CC=CC=C1
C21H23NO4S3
CN(CC1(SCCCS1)C1=CC=CC=C1)C(=O)C1OS(=O)OC1C1=CC=CC=C1
null
(4R,5S)-N-methyl-2-oxo-5-phenyl-N-[(2-phenyl-1,3-dithian-2-yl)methyl]-1,3,2λ⁴-dioxathiolane-4-carboxamide
null
null
null
InChI=1S/C35H40N2O6/c1-35(2,3)43-34(39)37-19-17-30(32(23-37)42-24-25-11-12-26-8-5-6-9-28(26)22-25)27-13-15-29(16-14-27)40-20-21-41-33(38)31-10-7-18-36(31)4/h5-16,18,22,30,32H,17,19-21,23-24H2,1-4H3/t30-,32+/m1/s1
AOYYCDJYQBZGAD-VFJHNDTPSA-N
CN1C=CC=C1C(=O)OCCOC1=CC=C(C=C1)[C@H]1CCN(C[C@@H]1OCC1=CC2=C(C=CC=C2)C=C1)C(=O)OC(C)(C)C
C35H40N2O6
CN1C=CC=C1C(=O)OCCOC1=CC=C(C=C1)C1CCN(CC1OCC1=CC2=C(C=CC=C2)C=C1)C(=O)OC(C)(C)C
null
tert-butyl (3R,4R)-4-{4-[2-(1-methyl-1H-pyrrole-2-carbonyloxy)ethoxy]phenyl}-3-[(naphthalen-2-yl)methoxy]piperidine-1-carboxylate
null
null
null
InChI=1S/C22H17ClFNO3/c1-28-20-21(26)25(16-12-10-15(24)11-13-16)19-17(8-5-9-18(19)23)22(20,27)14-6-3-2-4-7-14/h2-13,20,27H,1H3
AOZBKUFOQISLRO-UHFFFAOYSA-N
COC1C(=O)N(C2=CC=C(F)C=C2)C2=C(Cl)C=CC=C2C1(O)C1=CC=CC=C1
C22H17ClFNO3
null
null
8-chloro-1-(4-fluorophenyl)-4-hydroxy-3-methoxy-4-phenyl-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C22H29N3O8S/c1-22(2)9-15(26)17(16(27)10-22)19(28)18-20(29)24(21(30)25(23-18)11-13-3-4-13)6-8-34(31,32)7-5-14-12-33-14/h13-14,26H,3-12H2,1-2H3
AOZFVMSRZPVEPF-UHFFFAOYSA-N
CC1(C)CC(O)=C(C(=O)C2=NN(CC3CC3)C(=O)N(CC[S](=O)(=O)CCC3CO3)C2=O)C(=O)C1
C22H29N3O8S
null
null
2-(cyclopropylmethyl)-6-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-4-{2-[2-(oxiran-2-yl)ethanesulfonyl]ethyl}-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
null
null
null
InChI=1S/C23H28N2O5/c1-7-25-21(26)20(19(13-24-25)29-22(27)30-23(3,4)5)17-10-8-9-16-14(2)11-15(28-6)12-18(16)17/h10-13H,7-9H2,1-6H3
AOZKDHQCJPOAJD-UHFFFAOYSA-N
CCN1N=CC(OC(=O)OC(C)(C)C)=C(C1=O)C1=CCCC2=C(C)C=C(OC)C=C12
C23H28N2O5
null
null
tert-butyl 1-ethyl-5-(7-methoxy-5-methyl-3,4-dihydronaphthalen-1-yl)-6-oxo-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C11H7ClN4O/c12-10-8(7-4-2-1-3-5-7)6-9-13-14-11(17)16(9)15-10/h1-6H,(H,14,17)
AOZLEGHKIUWXCI-UHFFFAOYSA-N
ClC1=NN2C(=O)NN=C2C=C1C1=CC=CC=C1
C11H7ClN4O
C1=CC=C(C=C1)C2=CC3=NNC(=O)N3N=C2Cl
6-chloro-7-phenyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
6-chloro-7-phenyl-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
null
null
null
InChI=1S/C18H14F7NO2/c1-10-6-26-7-13(27-8-14(19)20)15(10)16(9-28-16)11-3-2-4-12(5-11)17(21,22)18(23,24)25/h2-7,14H,8-9H2,1H3
AOZOSHJZDKHVJX-UHFFFAOYSA-N
CC1=C(C(OCC(F)F)=CN=C1)C1(CO1)C1=CC(=CC=C1)C(F)(F)C(F)(F)F
C18H14F7NO2
null
null
3-(2,2-difluoroethoxy)-5-methyl-4-{2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]oxiran-2-yl}pyridine
null
null
null
InChI=1S/C19H15F2N3O2/c1-2-26-18(25)8-16(12-3-5-15(20)6-4-12)17(10-23)14-7-13(9-22)19(21)24-11-14/h3-7,11,16-17H,2,8H2,1H3/t16-,17+/m1/s1
AOZQAVNMGRQCNF-SJORKVTESA-N
CCOC(=O)C[C@@H]([C@@H](C#N)C1=CN=C(F)C(=C1)C#N)C1=CC=C(F)C=C1
C19H15F2N3O2
null
null
ethyl (3S,4R)-4-cyano-4-(5-cyano-6-fluoropyridin-3-yl)-3-(4-fluorophenyl)butanoate
null
null
null
InChI=1S/C20H30N2O5/c1-14-9-7-8-10-16(14)13-22(15(2)11-18(24)26-6)17(23)12-21-19(25)27-20(3,4)5/h7-10,15H,11-13H2,1-6H3,(H,21,25)/t15-/m1/s1
AOZQHRSMGSHDJK-OAHLLOKOSA-N
CC1=CC=CC=C1CN([C@H](C)CC(=O)OC)C(=O)CNC(=O)OC(C)(C)C
C20H30N2O5
CC1=CC=CC=C1CN(C(C)CC(=O)OC)C(=O)CNC(=O)OC(C)(C)C
methyl (3R)-3-[(2-methylphenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate
methyl (3R)-3-(2-{[(tert-butoxy)carbonyl]amino}-N-[(2-methylphenyl)methyl]acetamido)butanoate
null
null
null
InChI=1S/C21H20ClN3O4/c1-13-14(2)25-29-19(13)20(26)23-11-15-5-9-18(10-6-15)24-21(27)28-12-16-3-7-17(22)8-4-16/h3-10H,11-12H2,1-2H3,(H,23,26)(H,24,27)
AOZWULPKQARTNL-UHFFFAOYSA-N
CC1=C(ON=C1C)C(=O)NCC2=CC=C(C=C2)NC(=O)OCC3=CC=C(C=C3)Cl
C21H20ClN3O4
CC1=C(ON=C1C)C(=O)NCC2=CC=C(C=C2)NC(=O)OCC3=CC=C(C=C3)Cl
(4-chlorophenyl)methyl N-[4-[[(3,4-dimethyl-1,2-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate
(4-chlorophenyl)methyl N-(4-{[(3,4-dimethyl-1,2-oxazol-5-yl)formamido]methyl}phenyl)carbamate
null
null
null
InChI=1S/C20H20ClFN4O3/c1-12(25-20(27)18-16(21)5-4-8-23-18)19(29-3)15-7-6-14(9-17(15)28-2)26-11-13(22)10-24-26/h4-12,19H,1-3H3,(H,25,27)
AOZXPFPZSFOWCU-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=C(Cl)C=CC=N1)C1=C(OC)C=C(C=C1)N1C=C(F)C=N1
C20H20ClFN4O3
null
null
3-chloro-N-{1-[4-(4-fluoro-1H-pyrazol-1-yl)-2-methoxyphenyl]-1-methoxypropan-2-yl}pyridine-2-carboxamide
null
null
null
InChI=1S/C24H23ClF6N2OS/c1-4-21(34)33-13(2)16-7-5-14(9-20(16)35-3)19-11-22(12-32-19,24(29,30)31)15-6-8-17(18(25)10-15)23(26,27)28/h5-10,13H,4,11-12H2,1-3H3,(H,33,34)
AOZYHQMVQHEKFB-UHFFFAOYSA-N
CCC(=O)NC(C)C1=C(SC)C=C(C=C1)C1=NCC(C1)(C1=CC(Cl)=C(C=C1)C(F)(F)F)C(F)(F)F
C24H23ClF6N2OS
null
null
N-[1-(4-{3-[3-chloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl}-2-(methylsulfanyl)phenyl)ethyl]propanamide
null
null
null
InChI=1S/C30H37ClN10O4S/c1-39-28(36-37-38-39)22-10-13-24(26(17-22)45-2)34-30(33-19-32)35-25-7-5-15-41(46(3,43)44)27(25)29(42)40-14-4-6-21(18-40)16-20-8-11-23(31)12-9-20/h8-13,17,21,25,27H,4-7,14-16,18H2,1-3H3,(H2,33,34,35)
APACEHWZIMBJSA-UHFFFAOYSA-N
COC1=C(NC(NC#N)=NC2CCCN(C2C(=O)N2CCCC(CC3=CC=C(Cl)C=C3)C2)[S](C)(=O)=O)C=CC(=C1)C1=NN=NN1C
C30H37ClN10O4S
null
null
N''-(2-{3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl}-1-methanesulfonylpiperidin-3-yl)-N'-cyano-N-[2-methoxy-4-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]guanidine
null
null
null
InChI=1S/C45H52N2O11/c1-31(49)47(38(50)25-36(46-44(52)58-45(2,3)4)43(51)56-30-35-23-15-8-16-24-35)42-41(55-29-34-21-13-7-14-22-34)40(54-28-33-19-11-6-12-20-33)39(37(26-48)57-42)53-27-32-17-9-5-10-18-32/h5-24,36-37,39-42,48H,25-30H2,1-4H3,(H,46,52)/t36-,37+,39+,40-,41+,42-/m0/s1
APAJBDYVXAEKKD-WIAYSRCBSA-N
CC(=O)N([C@H]1O[C@H](CO)[C@@H](OCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@H]1OCC1=CC=CC=C1)C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC1=CC=CC=C1
C45H52N2O11
CC(=O)N(C1OC(CO)C(OCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C1OCC1=CC=CC=C1)C(=O)CC(NC(=O)OC(C)(C)C)C(=O)OCC1=CC=CC=C1
null
benzyl (2S)-3-{acetyl[(2S,3R,4S,5R,6R)-3,4,5-tris(benzyloxy)-6-(hydroxymethyl)oxan-2-yl]carbamoyl}-2-{[(tert-butoxy)carbonyl]amino}propanoate
null
null
null
InChI=1S/C17H17ClN4O3/c1-3-14(10-20)21-16(23)17(24-4-2)8-15(22-25-17)12-5-11(9-19)6-13(18)7-12/h5-7,14H,3-4,8H2,1-2H3,(H,21,23)
APAJQLUCXULOSZ-UHFFFAOYSA-N
CCOC1(CC(=NO1)C1=CC(=CC(Cl)=C1)C#N)C(=O)NC(CC)C#N
C17H17ClN4O3
null
null
3-(3-chloro-5-cyanophenyl)-N-(1-cyanopropyl)-5-ethoxy-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C21H22NO5P/c1-3-25-28(24,26-4-2)20-19(15-10-6-8-12-18(15)27-21(20)23)16-13-22-17-11-7-5-9-14(16)17/h5-13,19-20,22H,3-4H2,1-2H3/t19-,20-/m1/s1
APAKWZPKKDDALP-WOJBJXKFSA-N
CCO[P](=O)(OCC)[C@@H]1[C@@H](C2=CNC3=CC=CC=C23)C2=CC=CC=C2OC1=O
C21H22NO5P
null
null
diethyl [(3R,4S)-4-(1H-indol-3-yl)-2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]phosphonate
null
null
null
InChI=1S/C15H13N3O/c16-8-15(5-6-15)14(19)13-11-4-2-1-3-10(11)12-7-17-9-18(12)13/h1-4,7,9,13-14,19H,5-6H2
APALRDBZEFSZDN-UHFFFAOYSA-N
C1CC1(C#N)C(C2C3=CC=CC=C3C4=CN=CN24)O
C15H13N3O
C1CC1(C#N)C(C2C3=CC=CC=C3C4=CN=CN24)O
1-[hydroxy(5H-imidazo[5,1-a]isoindol-5-yl)methyl]cyclopropane-1-carbonitrile
1-[hydroxy({5H-imidazo[4,3-a]isoindol-5-yl})methyl]cyclopropane-1-carbonitrile
null
null
null
InChI=1S/C29H27ClF4N2O4S/c1-17(26-23(30)8-5-9-24(26)31)12-18-10-11-19-14-21(35-27(37)28(2,3)38)16-36(25(19)13-18)41(39,40)22-7-4-6-20(15-22)29(32,33)34/h4-13,15,21,38H,14,16H2,1-3H3,(H,35,37)/b17-12+/t21-/m1/s1
APAMASHUVSOLCS-GUOCTKQSSA-N
C/C(=C\C1=CC2=C(C[C@H](CN2S(=O)(=O)C3=CC=CC(=C3)C(F)(F)F)NC(=O)C(C)(C)O)C=C1)/C4=C(C=CC=C4Cl)F
C29H27ClF4N2O4S
CC(=CC1=CC2=C(CC(CN2S(=O)(=O)C3=CC=CC(=C3)C(F)(F)F)NC(=O)C(C)(C)O)C=C1)C4=C(C=CC=C4Cl)F
N-[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-2-hydroxy-2-methylpropanamide
N-[(3R)-7-[(1E)-2-(2-chloro-6-fluorophenyl)prop-1-en-1-yl]-1-[3-(trifluoromethyl)benzenesulfonyl]-1,2,3,4-tetrahydroquinolin-3-yl]-2-hydroxy-2-methylpropanamide
null
null
null
InChI=1S/C45H42N4S4.Ni/c1-2-3-4-11-16-32-33-17-19-35(46-33)41(30-12-7-5-8-13-30)37-21-23-39(48-37)43(44-52-27-45(28-53-44)25-50-29-51-26-45)40-24-22-38(49-40)42(31-14-9-6-10-15-31)36-20-18-34(32)47-36;/h5-10,12-15,17-24,44H,2-4,11,16,25-29H2,1H3;/q-2;+2
APAOBGVTIWFDJO-UHFFFAOYSA-N
CCCCCCC1=C2C=CC(=C(C3=NC(=C(C4=NC(=C(C5=CC=C1[N-]5)C6=CC=CC=C6)C=C4)C7SCC8(CSCSC8)CS7)C=C3)C9=CC=CC=C9)[N-]2.[Ni+2]
C45H42N4NiS4
CCCCCCC1=C2C=CC(=C(C3=NC(=C(C4=NC(=C(C5=CC=C1[N-]5)C6=CC=CC=C6)C=C4)C7SCC8(CSCSC8)CS7)C=C3)C9=CC=CC=C9)[N-]2.[Ni+2]
5-hexyl-10,20-diphenyl-15-(2,4,8,10-tetrathiaspiro[5.5]undecan-3-yl)porphyrin-21,22-diide;nickel(2+)
null
{"alternativeParents":["CHEMONTID:0001863","CHEMONTID:0002279","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0002132","CHEMONTID:0003997","CHEMONTID:0003862","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003610","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000212","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C19H26/c1-2-4-7-13-18(12-6-3-1)16-10-11-17-19-14-8-5-9-15-19/h5-6,8-12,14-15,18H,1-4,7,13,16-17H2/b11-10-,12-6-/i10D,12D
APASAYPCHQAYKX-JEHAGEMUSA-N
[2H]\C(CC1CCCCCC\C=C1\[2H])=C\CC1=CC=CC=C1
C19H26
null
null
(1Z)-3-[(2Z)-4-phenyl(2-²H)but-2-en-1-yl](2-²H)cyclonon-1-ene
null
null
null
InChI=1S/C21H20ClF2NO2/c1-2-4-21(26)27-10-9-17(14-5-3-6-16(22)11-14)18(13-25)15-7-8-19(23)20(24)12-15/h3,5-8,11-12,17-18H,2,4,9-10H2,1H3/t17-,18-/m0/s1
APAUUAHDDFFGDK-YTXKPMTASA-N
CCCC(=O)OCC[C@H]([C@@H](C#N)C1=CC(F)=C(F)C=C1)C1=CC(Cl)=CC=C1
C21H20ClF2NO2
null
null
(3R,4R)-3-(3-chlorophenyl)-4-cyano-4-(3,4-difluorophenyl)butyl butanoate
null
null
null
InChI=1S/C15H14ClN5O3S/c1-9-5-18-15(19-6-9)24-12-4-10(25(3,22)23)7-17-13(12)11-8-21(2)20-14(11)16/h4-8H,1-3H3
APAVERKTBTZYCG-UHFFFAOYSA-N
CN1C=C(C(Cl)=N1)C1=C(OC2=NC=C(C)C=N2)C=C(C=N1)[S](C)(=O)=O
C15H14ClN5O3S
CN1C=C(C(Cl)=N1)C1=C(OC2=NC=C(C)C=N2)C=C(C=N1)S(C)(=O)=O
null
2-{[2-(3-chloro-1-methyl-1H-pyrazol-4-yl)-5-methanesulfonylpyridin-3-yl]oxy}-5-methylpyrimidine
null
null
null
InChI=1S/C19H25N3OS/c1-15-5-8-17(9-6-15)10-7-16(2)22(21-13-3-4-14-21)19(23)18-11-12-20-24-18/h5-6,8-9,11-12,16H,3-4,7,10,13-14H2,1-2H3
APAXEFCRFKYRFK-UHFFFAOYSA-N
CC(CCC1=CC=C(C)C=C1)N(N1CCCC1)C(=O)C1=CC=NS1
C19H25N3OS
null
null
N-[4-(4-methylphenyl)butan-2-yl]-N-(pyrrolidin-1-yl)-1,2-thiazole-5-carboxamide
null
null
null
InChI=1S/C27H28F2N4O4/c1-16(34)20(11-7-10-18-8-5-4-6-9-18)33-17(2)30-24-25(33)31-23(32-26(24)35)15-19-12-13-21(36-3)22(14-19)37-27(28)29/h4-6,8-9,12-14,20,27H,7,10-11,15H2,1-3H3,(H,31,32,35)
APAXEVDYPAVKDN-UHFFFAOYSA-N
CC1=NC2=C(N1C(CCCC3=CC=CC=C3)C(=O)C)N=C(NC2=O)CC4=CC(=C(C=C4)OC)OC(F)F
C27H28F2N4O4
CC1=NC2=C(N1C(CCCC3=CC=CC=C3)C(=O)C)N=C(NC2=O)CC4=CC(=C(C=C4)OC)OC(F)F
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-8-methyl-9-(2-oxo-6-phenylhexan-3-yl)-1H-purin-6-one
2-{[3-(difluoromethoxy)-4-methoxyphenyl]methyl}-8-methyl-9-(2-oxo-6-phenylhexan-3-yl)-6,9-dihydro-3H-purin-6-one
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{"ep":1,"us":1}
null