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chemical-structure

Dataset card Data Studio Files
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 Community
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/C23H25N7O5S/c1-14-10-22(25-29(14)19-12-24-21(34-3)11-20(19)36(4,32)33)35-13-17-16(15-8-9-15)6-5-7-18(17)30-23(31)28(2)26-27-30/h5-7,10-12,15H,8-9,13H2,1-4H3
AMAIAUUUMFLPKO-UHFFFAOYSA-N
COC1=NC=C(N2N=C(OCC3=C(C=CC=C3C3CC3)N3N=NN(C)C3=O)C=C2C)C(=C1)[S](C)(=O)=O
C23H25N7O5S
null
null
1-[3-cyclopropyl-2-({[1-(4-methanesulfonyl-6-methoxypyridin-3-yl)-5-methyl-1H-pyrazol-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H24N8O3S/c1-4-7-27-34(31,32)21-20(17-12-25-19(13-24-17)33-15-22(2,3)14-23)28-18-11-16(6-10-29(18)21)30-9-5-8-26-30/h5-6,8-13,27H,4,7,15H2,1-3H3
AMALAFAERKJYJB-UHFFFAOYSA-N
CCCN[S](=O)(=O)C1=C(N=C2C=C(C=CN12)N1C=CC=N1)C1=NC=C(OCC(C)(C)C#N)N=C1
C22H24N8O3S
null
null
2-[5-(2-cyano-2,2-dimethylethoxy)pyrazin-2-yl]-N-propyl-7-(1H-pyrazol-1-yl)imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C17H13N7O2/c25-7-10-1-3-19-14(10)23-16-12-5-18-6-13(12)17(22-9-21-16)24-15-11(8-26)2-4-20-15/h1-9,19-20H,(H2,21,22,23,24)
AMALVWCGPJEFAW-UHFFFAOYSA-N
O=CC1=C(NC2=NC=NC(NC3=C(C=O)C=CN3)=C3C=NC=C23)NC=C1
C17H13N7O2
O=CC1=C(NC2=NC=NC(NC3=C(C=O)C=CN3)=C3C=NC=C23)NC=C1
null
2-({5-[(3-formyl-1H-pyrrol-2-yl)amino]pyrrolo[3,4-e][1,3]diazepin-1-yl}amino)-1H-pyrrole-3-carbaldehyde
null
null
null
InChI=1S/C23H20ClF3N6O2S/c1-12-19(15-8-14(9-23(25,26)27)20(24)28-10-15)29-21(36-12)35-11-17-16(13-6-7-13)4-3-5-18(17)33-22(34)32(2)30-31-33/h3-5,8,10,13H,6-7,9,11H2,1-2H3
AMAMFRIEWFSWGL-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=C(C)S2)C2=CN=C(Cl)C(CC(F)(F)F)=C2)C(=CC=C1)C1CC1
C23H20ClF3N6O2S
null
null
1-{2-[({4-[6-chloro-5-(2,2,2-trifluoroethyl)pyridin-3-yl]-5-methyl-1,3-thiazol-2-yl}oxy)methyl]-3-cyclopropylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H15Cl2N5OS/c19-14-4-1-12(9-15(14)20)22-16(26)10-27-18-24-23-17(25(18)13-2-3-13)11-5-7-21-8-6-11/h1,4-9,13H,2-3,10H2,(H,22,26)
AMAQWZVVXCHOFQ-UHFFFAOYSA-N
ClC1=C(Cl)C=C(NC(=O)CSC2=NN=C(N2C2CC2)C2=CC=NC=C2)C=C1
C18H15Cl2N5OS
null
null
2-{[4-cyclopropyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3,4-dichlorophenyl)acetamide
null
null
null
InChI=1S/C15H18N2O4/c1-15(2,3)12-11(14(19)20)13(17(4)16-12)21-10-7-5-6-9(18)8-10/h5-8,18H,1-4H3,(H,19,20)
AMASVKFNETWQLM-UHFFFAOYSA-N
CN1N=C(C(C(O)=O)=C1OC1=CC(O)=CC=C1)C(C)(C)C
C15H18N2O4
null
null
3-tert-butyl-5-(3-hydroxyphenoxy)-1-methyl-1H-pyrazole-4-carboxylic acid
null
null
null
InChI=1S/C31H36N8O2/c1-38-29(35-36-37-38)27-8-7-26(18-28(27)41-2)33-30(40)34-31(19-24-5-3-4-6-25(24)20-31)12-16-39-15-11-23(21-39)17-22-9-13-32-14-10-22/h3-10,13-14,18,23H,11-12,15-17,19-21H2,1-2H3,(H2,33,34,40)
AMAUSXWTTJPPNL-UHFFFAOYSA-N
COC1=C(C=CC(NC(=O)NC2(CCN3CCC(CC4=CC=NC=C4)C3)CC3=CC=CC=C3C2)=C1)C1=NN=NN1C
C31H36N8O2
null
null
1-[3-methoxy-4-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]-3-[2-(2-{3-[(pyridin-4-yl)methyl]pyrrolidin-1-yl}ethyl)-2,3-dihydro-1H-inden-2-yl]urea
null
null
null
InChI=1S/C10H15N7O3S/c1-2-21-10(12)13-4-5-3-6(18)16-9(14-5)7(17(19)20)8(11)15-16/h3,10,13-14H,2,4,12H2,1H3,(H2,11,15)
AMAVRQMAQBPDNE-UHFFFAOYSA-N
CCSC(N)NCC1=CC(=O)N2N=C(N)C(=C2N1)[N](=O)=O
C10H15N7O3S
null
null
2-amino-5-({[amino(ethylsulfanyl)methyl]amino}methyl)-3-nitro-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
null
null
null
InChI=1S/C21H21ClFN3O3.ClH/c22-14-7-8-16-17(18(14)23)21(29-20(28)25-16)9-4-10-26(12-21)19(27)15(24)11-13-5-2-1-3-6-13;/h1-3,5-8,15H,4,9-12,24H2,(H,25,28);1H/t15-,21-;/m0./s1
AMAVZEMOLACWIE-NVJCMEIXSA-N
C1C[C@]2(CN(C1)C(=O)[C@H](CC3=CC=CC=C3)N)C4=C(C=CC(=C4F)Cl)NC(=O)O2.Cl
C21H22Cl2FN3O3
C1CC2(CN(C1)C(=O)C(CC3=CC=CC=C3)N)C4=C(C=CC(=C4F)Cl)NC(=O)O2.Cl
(4R)-1'-[(2S)-2-amino-3-phenylpropanoyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one;hydrochloride
(4R)-1'-[(2S)-2-amino-3-phenylpropanoyl]-6-chloro-5-fluoro-1,2-dihydrospiro[3,1-benzoxazine-4,3'-piperidin]-2-one hydrochloride
null
null
null
InChI=1S/C28H31N9O4/c1-16-10-23(37(34-16)9-8-25(29)38)21-15-35(2)27(33-21)26-19-14-31-36(3)22(19)12-20(32-26)28(39)30-13-17-6-7-18(40-4)11-24(17)41-5/h6-7,10-12,14-15H,8-9,13H2,1-5H3,(H2,29,38)(H,30,39)
AMAWHKFSZDIZIW-UHFFFAOYSA-N
CC1=NN(C(=C1)C2=CN(C(=N2)C3=C4C=NN(C4=CC(=N3)C(=O)NCC5=C(C=C(C=C5)OC)OC)C)C)CCC(=O)N
C28H31N9O4
CC1=NN(C(=C1)C2=CN(C(=N2)C3=C4C=NN(C4=CC(=N3)C(=O)NCC5=C(C=C(C=C5)OC)OC)C)C)CCC(=O)N
4-[4-[2-(3-amino-3-oxopropyl)-5-methylpyrazol-3-yl]-1-methylimidazol-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazolo[4,3-c]pyridine-6-carboxamide
4-{4-[1-(2-carbamoylethyl)-3-methyl-1H-pyrazol-5-yl]-1-methyl-1H-imidazol-2-yl}-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-1H-pyrazolo[4,3-c]pyridine-6-carboxamide
null
null
null
InChI=1S/C24H21ClN4O4S/c1-13-10-27-19(11-33-13)28(29-22(24(27)32)23(31)17(30)9-26-29)21-15-6-2-3-8-18(15)34-12-14-5-4-7-16(25)20(14)21/h2-9,13,19,21,31H,10-12H2,1H3/t13-,19+,21?/m0/s1
AMBAXUDGHWDTJZ-WXKLRLMISA-N
[H][C@@]12CO[C@@H](C)CN1C(=O)C1=C(O)C(=O)C=NN1N2C1C2=CC=CC=C2SCC2=CC=CC(Cl)=C12
C24H21ClN4O4S
null
null
(3R,6S)-2-{15-chloro-9-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}-11-hydroxy-6-methyl-5-oxa-1,2,8,14-tetraazatricyclo[8.4.0.0³,⁸]tetradeca-10,13-diene-9,12-dione
null
null
null
InChI=1S/C11H14N2O.HNO3/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11;2-1(3)4/h1-3,8-9,12H,4-7H2;(H,2,3,4)/t8-,9+;/m0./s1
AMBBEJSPTPWGLD-OULXEKPRSA-N
O[N](=O)=O.[H][C@@]12CNC[C@@]([H])(C1)C1=CC=CC(=O)N1C2
C11H15N3O4
C1C2CNCC1C3=CC=CC(=O)N3C2.[N+](=O)(O)[O-]
null
(1R,9S)-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-6-one; nitric acid
{"alternativeparents":["CHEMONTID:0001160","CHEMONTID:0003899","CHEMONTID:0000195","CHEMONTID:0000395","CHEMONTID:0004144","CHEMONTID:0001152","CHEMONTID:0002487","CHEMONTID:0000160","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000360...
null
null
InChI=1S/C28H29N7OS/c1-28(2)10-3-4-16-23-27(37-24(16)28)35(14-30-23)19-6-5-18(22-17(19)12-29-26(22)36)32-21-8-7-20-25(33-21)31-15-9-11-34(20)13-15/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,29,36)(H2,31,32,33)
AMBCGMRALGQNDS-UHFFFAOYSA-N
CC1(C)CCCC2=C1SC1=C2N=CN1C1=C2CNC(=O)C2=C(NC2=CC=C3N4CCC(C4)NC3=N2)C=C1
C28H29N7OS
null
null
4-{9,9-dimethyl-7-thia-3,5-diazatricyclo[6.4.0.0²,⁶]dodeca-1(8),2(6),3-trien-5-yl}-7-({1,6,8-triazatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-5-yl}amino)-2,3-dihydro-1H-isoindol-1-one
null
null
null
InChI=1S/C22H31N3O3/c1-21(2,3)28-20(27)25-13-9-15(10-14-25)16-7-8-17-18(23-16)22(19(26)24-17)11-5-4-6-12-22/h7-8,15H,4-6,9-14H2,1-3H3,(H,24,26)
AMBIYJZONGEVSS-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC(CC1)C2=NC3=C(C=C2)NC(=O)C34CCCCC4
C22H31N3O3
CC(C)(C)OC(=O)N1CCC(CC1)C2=NC3=C(C=C2)NC(=O)C34CCCCC4
tert-butyl 4-(2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,1'-cyclohexane]-5-yl)piperidine-1-carboxylate
tert-butyl 4-{2'-oxo-1',2'-dihydrospiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridin]-5'-yl}piperidine-1-carboxylate
null
null
null
InChI=1S/C23H30Cl3F3N4O/c1-5-16(23(27,28)29)14(4)18-19(22(26)32-31-21(18)25)20-17(24)12-15(13-30-20)34-11-9-8-10-33(6-2)7-3/h12-14,16H,5-11H2,1-4H3/t14?,16-/m0/s1
AMBIZNKMXXKDAP-WMCAAGNKSA-N
CC[C@@H](C(C)C1=C(Cl)N=NC(Cl)=C1C1=C(Cl)C=C(OCCCCN(CC)CC)C=N1)C(F)(F)F
C23H30Cl3F3N4O
CCC(C(C)C1=C(Cl)N=NC(Cl)=C1C1=C(Cl)C=C(OCCCCN(CC)CC)C=N1)C(F)(F)F
null
{4-[(5-chloro-6-{3,6-dichloro-5-[(3S)-3-(trifluoromethyl)pentan-2-yl]pyridazin-4-yl}pyridin-3-yl)oxy]butyl}diethylamine
null
null
null
InChI=1S/C20H21F3N4O/c1-14(4-5-15-6-8-16(12-24)9-7-15)27(26(2)3)19(28)17-10-11-25-13-18(17)20(21,22)23/h6-11,13-14H,4-5H2,1-3H3
AMBJVLPNHRDQTM-UHFFFAOYSA-N
CC(CCC1=CC=C(C=C1)C#N)N(N(C)C)C(=O)C1=CC=NC=C1C(F)(F)F
C20H21F3N4O
null
null
N-[4-(4-cyanophenyl)butan-2-yl]-N',N'-dimethyl-3-(trifluoromethyl)pyridine-4-carbohydrazide
null
null
null
InChI=1S/C10H10F5P/c1-3-16(4-2)10-8(14)6(12)5(11)7(13)9(10)15/h3-4H2,1-2H3
AMBJWYHVZPNLOE-UHFFFAOYSA-N
CCP(CC)C1=C(C(=C(C(=C1F)F)F)F)F
C10H10F5P
CCP(CC)C1=C(C(=C(C(=C1F)F)F)F)F
diethyl-(2,3,4,5,6-pentafluorophenyl)phosphane
diethyl(2,3,4,5,6-pentafluorophenyl)phosphane
{"alternativeParents":["CHEMONTID:0001031","CHEMONTID:0000401","CHEMONTID:0001517","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001100","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000035","substituents":["Fluorobenzene","Aryl ha...
{"ep":3,"wo":1}
null
InChI=1S/C18H16Br2N2O2/c19-12-15-11-18(20,16(23)21-13-7-3-1-4-8-13)17(24-15)22-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,21,23)/b22-17-/t15-,18-/m1/s1
AMCBEYITANUFNA-SYTIVONYSA-N
BrC[C@H]1C[C@@](Br)(C(=O)NC2=CC=CC=C2)\C(O1)=N\C1=CC=CC=C1
C18H16Br2N2O2
null
null
(2Z,3S,5R)-3-bromo-5-(bromomethyl)-N-phenyl-2-(phenylimino)oxolane-3-carboxamide
null
null
null
InChI=1S/C18H19F2N3OS/c1-17(2,3)24-22-16(18(19,20)23-11-10-21-12-23)15-9-8-14(25-15)7-6-13-4-5-13/h8-13H,4-5H2,1-3H3
AMCCBLYKTWPFMJ-UHFFFAOYSA-N
CC(C)(C)ON=C(C1=CC=C(S1)C#CC1CC1)C(F)(F)N1C=CN=C1
C18H19F2N3OS
null
null
(tert-butoxy)({1-[5-(2-cyclopropylethynyl)thiophen-2-yl]-2,2-difluoro-2-(1H-imidazol-1-yl)ethylidene})amine
null
null
null
InChI=1S/C20H23NO3S/c1-20(2,3)25(22)21-19(16-8-6-5-7-9-16)14-15-24-18-12-10-17(23-4)11-13-18/h5-13,19,21H,1-4H3/t19-,25+/m1/s1
AMCDREONUDWKTP-CLOONOSVSA-N
COC1=CC=C(OC#C[C@@H](N[S@@](=O)C(C)(C)C)C2=CC=CC=C2)C=C1
C20H23NO3S
null
null
(S)-N-[(1S)-3-(4-methoxyphenoxy)-1-phenylprop-2-yn-1-yl]-2-methylpropane-2-sulfinamide
null
null
null
InChI=1S/C6H10BF4.K/c1-6(2,3)4-5(8)7(9,10)11;/h4H,1-3H3;/q-1;+1
AMCFXVXFVZDXHI-UHFFFAOYSA-N
[K+].CC(C)(C)\C=[C-](/F)[B+3]([F-])([F-])[F-]
C6H10BF4K
null
null
potassium (1Z)-1-fluoro-3,3-dimethyl-1-[tris(λ²-fluoranidyl)-λ¹-boranetriiumyl]but-1-en-1-uide
null
null
null
InChI=1S/C7H11Br/c1-4-6(3)7(8)5-2/h5H,3-4H2,1-2H3/b7-5-
AMCJQDJHBNVGPN-ALCCZGGFSA-N
CCC(=C)C(\Br)=C\C
C7H11Br
null
null
(2Z)-3-bromo-4-methylidenehex-2-ene
null
null
null
InChI=1S/C30H22ClF5N4O4/c31-19-3-1-14(32)9-16(19)24-23-17(26(42)39-24)7-13(25(41)38-22-11-28(22)5-6-28)8-20(23)37-27(43)40-12-29(44,30(34,35)36)18-10-15(33)2-4-21(18)40/h1-4,7-10,22,24,44H,5-6,11-12H2,(H,37,43)(H,38,41)(H,39,42)/t22?,24-,29-/m1/s1/i12D2
AMCKHGTXFQQRSX-OZHMSRNCSA-N
[2H]C1([2H])N(C(=O)NC2=C3[C@H](NC(=O)C3=CC(=C2)C(=O)NC2CC22CC2)C2=C(Cl)C=CC(F)=C2)C2=CC=C(F)C=C2[C@@]1(O)C(F)(F)F
C30H22ClF5N4O4
[2H]C1([2H])N(C(=O)NC2=C3C(NC(=O)C3=CC(=C2)C(=O)NC2CC22CC2)C2=C(Cl)C=CC(F)=C2)C2=CC=C(F)C=C2C1(O)C(F)(F)F
null
(3S)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-({spiro[2.2]pentan-1-yl}carbamoyl)-2,3-dihydro-1H-isoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2,3-dihydro(2,2-²H₂)-1H-indole-1-carboxamide
null
null
null
InChI=1S/C18H31NO2/c1-4-5-6-9-12-17(20)13-10-7-8-11-14-18(21)19-15-16(2)3/h7-8,11,14,16H,4-6,9-10,12-13,15H2,1-3H3,(H,19,21)/b8-7+,14-11+
AMCKSJIHLFXIIZ-DQBULIGTSA-N
CCCCCCC(=O)CC\C=C\C=C\C(=O)NCC(C)C
C18H31NO2
CCCCCCC(=O)CC/C=C/C=C/C(=O)NCC(C)C
(2E,4E)-N-(2-methylpropyl)-8-oxotetradeca-2,4-dienamide
(2E,4E)-N-(2-methylpropyl)-8-oxotetradeca-2,4-dienamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001663","CHEMONTID:0000118","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["N-acyl-amine","Secondary carboxylic acid amide","Ketone","Carboxamide group","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compou...
null
LANYUAMIDE I
InChI=1S/C25H21BrINO4/c1-15(22(29)16-11-13-18(26)14-12-16)28-21-19(9-6-10-20(21)27)25(31,23(32-2)24(28)30)17-7-4-3-5-8-17/h3-15,23,31H,1-2H3
AMCLHOKDGYWIKG-UHFFFAOYSA-N
COC1C(=O)N(C(C)C(=O)C2=CC=C(Br)C=C2)C2=C(I)C=CC=C2C1(O)C1=CC=CC=C1
C25H21BrINO4
COC1C(=O)N(C(C)C(=O)C2=CC=C(Br)C=C2)C2=C(I)C=CC=C2C1(O)C1=CC=CC=C1
null
1-[1-(4-bromophenyl)-1-oxopropan-2-yl]-4-hydroxy-8-iodo-3-methoxy-4-phenyl-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/Ba.2H6O7Si2.Sr.4Zn/c;2*1-8(2,3)7-9(4,5)6;;;;;/h;2*1-6H;;;;;
AMCQPAGCEYPPSI-UHFFFAOYSA-N
[Zn].[Zn].[Zn].[Zn].[Ba].O[Si](O)(O)O[Si](O)(O)O.O[Si](O)(O)O[Si](O)(O)O.[Sr]
BaH12O14Si4SrZn4
null
null
bis([(trihydroxysilyl)oxy]silanetriol) barium strontium tetrazinc
null
null
null
InChI=1S/C17H11F4N3O4/c18-9-2-4-13(23-7-9)24-15(26)14-10(25)5-11(28-16(14)27)8-1-3-12(22-6-8)17(19,20)21/h1-4,6-7,11,25H,5H2,(H,23,24,26)
AMCQQCIRCFBJES-UHFFFAOYSA-N
OC1=C(C(=O)NC2=CC=C(F)C=N2)C(=O)OC(C1)C1=CN=C(C=C1)C(F)(F)F
C17H11F4N3O4
null
null
N-(5-fluoropyridin-2-yl)-4-hydroxy-2-oxo-6-[6-(trifluoromethyl)pyridin-3-yl]-5,6-dihydro-2H-pyran-3-carboxamide
null
null
null
InChI=1S/C32H28N6O3S/c1-22-17-26(31(25-12-7-11-24(18-25)19-33)34-41-20-23-9-5-4-6-10-23)15-16-29(22)40-21-27-28(13-8-14-30(27)42-3)38-32(39)37(2)35-36-38/h4-18H,20-21H2,1-3H3
AMCQQKMBUJHJQW-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C=C1)C(=NOCC1=CC=CC=C1)C1=CC(=CC=C1)C#N
C32H28N6O3S
null
null
3-{[(benzyloxy)imino](3-methyl-4-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(methylsulfanyl)phenyl]methoxy}phenyl)methyl}benzonitrile
null
null
null
InChI=1S/C25H34ClN3O/c1-2-20-9-13-24(14-10-20)28-25(30)27-15-3-4-16-29-17-5-6-22(19-29)18-21-7-11-23(26)12-8-21/h7-14,22H,2-6,15-19H2,1H3,(H2,27,28,30)
AMCRNVDYINJSAD-UHFFFAOYSA-N
CCC1=CC=C(NC(=O)NCCCCN2CCCC(CC3=CC=C(Cl)C=C3)C2)C=C1
C25H34ClN3O
null
null
1-(4-{3-[(4-chlorophenyl)methyl]piperidin-1-yl}butyl)-3-(4-ethylphenyl)urea
null
null
null
InChI=1S/C21H16F5N3O2/c1-29-7-6-14(11-2-3-12(10-27)15(8-11)21(24,25)26)18(20(29)31)19(30)28-17-5-4-13(22)9-16(17)23/h2-5,8-9,14,18H,6-7H2,1H3,(H,28,30)
AMCRRXVTGSZRFU-UHFFFAOYSA-N
CN1CCC(C(C(=O)NC2=C(F)C=C(F)C=C2)C1=O)C1=CC(=C(C=C1)C#N)C(F)(F)F
C21H16F5N3O2
null
null
4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2,4-difluorophenyl)-1-methyl-2-oxopiperidine-3-carboxamide
null
null
null
InChI=1S/C23H25BrF4N4O7/c1-5-16(21(36)38-7-6-30(4)19(34)11(2)3)39-20(35)12-8-15(14(25)9-13(12)24)31-18(33)10-17(23(26,27)28)32(29)22(31)37/h8-11,16H,5-7,29H2,1-4H3
AMCWHANCGYBKRA-UHFFFAOYSA-N
CCC(OC(=O)C1=C(Br)C=C(F)C(=C1)N1C(=O)C=C(N(N)C1=O)C(F)(F)F)C(=O)OCCN(C)C(=O)C(C)C
C23H25BrF4N4O7
CCC(OC(=O)C1=C(Br)C=C(F)C(=C1)N1C(=O)C=C(N(N)C1=O)C(F)(F)F)C(=O)OCCN(C)C(=O)C(C)C
null
2-(N,2-dimethylpropanamido)ethyl 2-{5-[3-amino-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-bromo-4-fluorobenzoyloxy}butanoate
null
null
null
InChI=1S/C20H28O2/c1-7-15(2)17(14-19(21)20(3,4)5)11-8-16-9-12-18(22-6)13-10-16/h9-10,12-13,15,17H,7,14H2,1-6H3/t15-,17-/m1/s1
AMCWVUQCIAEQPE-OLKMYRHASA-N
CC[C@@H](C)[C@@H](CC(=O)C(C)(C)C)C#CC1=CC=C(OC)C=C1
C20H28O2
null
null
(5R,6R)-5-[2-(4-methoxyphenyl)ethynyl]-2,2,6-trimethyloctan-3-one
null
null
null
InChI=1S/C21H34S/c1-3-4-5-6-7-8-9-10-11-12-18-22-19-17-21-15-13-20(2)14-16-21/h13-17,19H,3-12,18H2,1-2H3/b19-17-
AMCZQYGTZYLHDM-ZPHPHTNESA-N
CCCCCCCCCCCCS\C=C/C1=CC=C(C)C=C1
C21H34S
null
null
1-[(Z)-2-(dodecylsulfanyl)ethenyl]-4-methylbenzene
null
null
null
InChI=1S/C8H6N2O3S2/c11-7-6(9-12)15-8(14)10(7)4-5-2-1-3-13-5/h1-3,12H,4H2
AMDKPVQABZVQHO-UHFFFAOYSA-N
ON=C1SC(=S)N(CC2=CC=CO2)C1=O
C8H6N2O3S2
null
null
3-[(furan-2-yl)methyl]-5-(hydroxyimino)-2-sulfanylidene-1,3-thiazolidin-4-one
null
null
null
InChI=1S/C13H14BrNO3/c1-3-18-13(17)12(9(2)16)8-15-11-6-4-10(14)5-7-11/h4-8,15H,3H2,1-2H3/b12-8-
AMDKTRJOEQYGRW-WQLSENKSSA-N
CCOC(=O)C(=C/NC1=CC=C(Br)C=C1)\C(C)=O
C13H14BrNO3
CCOC(=O)C(=CNC1=CC=C(Br)C=C1)C(C)=O
ethyl (2Z)-2-[(4-bromoanilino)methylidene]-3-oxobutanoate
ethyl (2Z)-2-{[(4-bromophenyl)amino]methylidene}-3-oxobutanoate
null
{"wo":1,"ep":1,"us":2}
null
InChI=1S/C19H23N3O4S/c1-19(21-8-10-27-19)7-4-9-22-16(13-5-3-6-14(11-13)26-2)20-12-15(17(22)23)18(24)25/h3,5-6,11-12,21H,4,7-10H2,1-2H3,(H,24,25)
AMDPECDBAMWZHG-UHFFFAOYSA-N
COC1=CC=CC(=C1)C1=NC=C(C(O)=O)C(=O)N1CCCC1(C)NCCS1
C19H23N3O4S
null
null
2-(3-methoxyphenyl)-1-[3-(2-methyl-1,3-thiazolidin-2-yl)propyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
null
null
null
InChI=1S/C24H28N2O4/c1-7-17-23(30-19(27)8-2)22(24(28)26(9-3)25-17)21-18(29-6)11-10-16-13-14(4)12-15(5)20(16)21/h10-13H,7-9H2,1-6H3
AMDQAZAQSZOLFR-UHFFFAOYSA-N
CCN1N=C(CC)C(OC(=O)CC)=C(C1=O)C1=C(OC)C=CC2=C1C(C)=CC(C)=C2
C24H28N2O4
null
null
1,3-diethyl-5-(2-methoxy-6,8-dimethylnaphthalen-1-yl)-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C10H7BrCl2N2OS/c1-2-17(15-5-14)9-7(11)4-3-6(8(9)12)10(13)16/h3-4H,2H2,1H3
AMDQVULPWVNBMA-UHFFFAOYSA-N
CC[S](=NC#N)C1=C(Cl)C(=CC=C1Br)C(Cl)=O
C10H7BrCl2N2OS
null
null
4-bromo-2-chloro-3-(ethyl-λ⁴-sulfanyl)benzoyl chloride
null
null
null
InChI=1S/C55H37NO/c1-5-16-47-40(11-1)44-27-25-37(33-51(44)54(47)30-10-31-54)56(36-23-21-35(22-24-36)39-15-9-20-53-46(39)29-32-57-53)38-26-28-45-43-14-4-8-19-50(43)55(52(45)34-38)48-17-6-2-12-41(48)42-13-3-7-18-49(42)55/h1-9,11-29,32-34H,10,30-31H2
AMDWOGMVSXKZGL-UHFFFAOYSA-N
C1CC2(C1)C1=CC=CC=C1C1=CC=C(C=C21)N(C1=CC=C(C=C1)C1=C2C=COC2=CC=C1)C1=CC=C2C3=CC=CC=C3C3(C4=CC=CC=C4C4=CC=CC=C34)C2=C1
C55H37NO
C1CC2(C1)C1=CC=CC=C1C1=CC=C(C=C21)N(C1=CC=C(C=C1)C1=C2C=COC2=CC=C1)C1=CC=C2C3=CC=CC=C3C3(C4=CC=CC=C4C4=CC=CC=C34)C2=C1
null
N-[4-(1-benzofuran-4-yl)phenyl]-N-{spiro[cyclobutane-1,9'-fluoren]-2'-yl}-9,9'-spirobi[fluoren]-2-amine
null
null
null
InChI=1S/C42H24N4O2/c1-2-13-26-25(11-1)12-7-17-29(26)39-44-40(46-41(45-39)33-20-10-24-37-38(33)32-14-3-5-22-35(32)47-37)30-18-8-16-28-27(30)15-9-19-31(28)42-43-34-21-4-6-23-36(34)48-42/h1-24H/i3D,20D,22D,24D
AMEBFSQDGKYNHB-FNTBCBBPSA-N
[2H]C1=CC([2H])=C2OC3=C([2H])C=C([2H])C(=C3C2=C1)C1=NC(=NC(=N1)C1=CC=CC2=C1C=CC=C2C1=NC2=CC=CC=C2O1)C1=CC=CC2=C1C=CC=C2
C42H24N4O2
null
null
2-{5-[4-(naphthalen-1-yl)-6-[(4,6,10,12-²H₄)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl]-1,3,5-triazin-2-yl]naphthalen-1-yl}-1,3-benzoxazole
null
null
null
InChI=1S/C19H21BrF2N2O3/c1-18(2)10-4-3-9(13(18)5-10)8-26-19(21,22)17-24-15-12(16(23)25)6-11(20)7-14(15)27-17/h6-7,9-10,13H,3-5,8H2,1-2H3,(H2,23,25)
AMEFSXPLMMMHIJ-UHFFFAOYSA-N
CC1(C)C2CC1C(COC(F)(F)C1=NC3=C(C=C(Br)C=C3O1)C(N)=O)CC2
C19H21BrF2N2O3
null
null
6-bromo-2-[({6,6-dimethylbicyclo[3.1.1]heptan-2-yl}methoxy)difluoromethyl]-1,3-benzoxazole-4-carboxamide
null
null
null
InChI=1S/C32H29Cl2F3N8O10S/c1-16-8-19(9-16)25-26(17(2)46)41-45(27-21(33)10-20(12-39-27)32(35,36)37)28(25)40-31(49)55-30(54-24(47)15-56(3,52)53)29(48)43-7-6-42(23(43)14-44(50)51)13-18-4-5-22(34)38-11-18/h4-5,10-12,14,19,30H,1,6-9,13,15H2,2-3H3,(H,40,49)/b23-14+
AMEJAYUEQIXNTC-OEAKJJBVSA-N
CC(=O)C1=NN(C(NC(=O)OC(OC(=O)C[S](C)(=O)=O)C(=O)N2CCN(CC3=CN=C(Cl)C=C3)\C2=C/[N](=O)=O)=C1C1CC(=C)C1)C1=C(Cl)C=C(C=N1)C(F)(F)F
C32H29Cl2F3N8O10S
CC(=O)C1=NN(C(NC(=O)OC(OC(=O)CS(C)(=O)=O)C(=O)N2CCN(CC3=CN=C(Cl)C=C3)C2=CN(=O)=O)=C1C1CC(=C)C1)C1=C(Cl)C=C(C=N1)C(F)(F)F
null
1-[({3-acetyl-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(3-methylidenecyclobutyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-[(2E)-3-[(6-chloropyridin-3-yl)methyl]-2-(nitromethylidene)imidazolidin-1-yl]-2-oxoethyl 2-methanesulfonylacetate
null
null
null
InChI=1S/C24H23ClF4N4O5S/c1-5-39-22(35)21(37-12(2)3)31-20-16(7-6-8-30-20)38-17-10-15(14(26)9-13(17)25)33-19(34)11-18(24(27,28)29)32(4)23(33)36/h6-12,21H,5H2,1-4H3,(H,30,31)
AMEJNFWDECJBFU-UHFFFAOYSA-N
CCSC(=O)C(NC1=C(OC2=C(Cl)C=C(F)C(=C2)N2C(=O)C=C(N(C)C2=O)C(F)(F)F)C=CC=N1)OC(C)C
C24H23ClF4N4O5S
null
null
3-{4-chloro-5-[(2-{[2-(ethylsulfanyl)-2-oxo-1-(propan-2-yloxy)ethyl]amino}pyridin-3-yl)oxy]-2-fluorophenyl}-1-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
null
null
null
InChI=1S/C24H19F3N4O3/c1-4-30-23(33)15(11-28-30)22(32)20-24(34)31(19-9-12(2)5-7-17(19)26)21(13(3)29-20)14-6-8-16(25)18(27)10-14/h5-11,33H,4H2,1-3H3
AMEYLIAFZJPAGI-UHFFFAOYSA-N
CCN1N=CC(C(=O)C2=NC(C)=C(N(C2=O)C2=C(F)C=CC(C)=C2)C2=CC(F)=C(F)C=C2)=C1O
C24H19F3N4O3
null
null
6-(3,4-difluorophenyl)-3-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)-1-(2-fluoro-5-methylphenyl)-5-methyl-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C22H24N2OS/c1-4-12-24-18-7-5-6-17-20(18)16(10-11-23-22(17)26)21(24)15-8-9-19(25-3)14(2)13-15/h5-9,13H,4,10-12H2,1-3H3,(H,23,26)
AMFAFGMNYRYYRT-UHFFFAOYSA-N
CCCN1C2=CC=CC3=C2C(CCNC3=S)=C1C1=CC(C)=C(OC)C=C1
C22H24N2OS
null
null
2-(4-methoxy-3-methylphenyl)-3-propyl-3,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13)-tetraene-9-thione
null
null
null
InChI=1S/C7H10O3/c8-6-4-1-2-5(3-4)10-7(6)9/h4-6,8H,1-3H2/t4-,5+,6+/m0/s1
AMFBXADPJXUSPB-DWFKHXNSSA-N
[H][C@@]12CC[C@@]([H])(C1)[C@@H](O)C(=O)O2
C7H10O3
[H]C12CCC([H])(C1)C(O)C(=O)O2
null
(1R,4R,5S)-4-hydroxy-2-oxabicyclo[3.2.1]octan-3-one
null
null
null
InChI=1S/C20H19F3N2O4S/c1-5-13-16(28-10(4)26)15(18(27)25(6-2)24-13)14-11-7-9(3)8-12(21)17(11)30-19(14)29-20(22)23/h7-8,20H,5-6H2,1-4H3
AMFFYUZWVDHUAW-UHFFFAOYSA-N
CCN1N=C(CC)C(OC(C)=O)=C(C2=C(OC(F)F)SC3=C(F)C=C(C)C=C23)C1=O
C20H19F3N2O4S
null
null
5-[2-(difluoromethoxy)-7-fluoro-5-methyl-1-benzothiophen-3-yl]-1,3-diethyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C20H20F5N3/c1-11-9-26-10-13(18(2,3)4)16(11)19(21,22)17-27-14-8-12(20(23,24)25)6-7-15(14)28(17)5/h6-10H,1-5H3
AMFGTUFTXBKYNY-UHFFFAOYSA-N
CN1C2=CC=C(C=C2N=C1C(F)(F)C1=C(C)C=NC=C1C(C)(C)C)C(F)(F)F
C20H20F5N3
null
null
2-[(3-tert-butyl-5-methylpyridin-4-yl)difluoromethyl]-1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazole
null
null
null
InChI=1S/H2O4S.5H2O.V/c1-5(2,3)4;;;;;;/h(H2,1,2,3,4);5*1H2;/q;;;;;;+4/p-4
AMFKHOTZQBXASG-UHFFFAOYSA-J
O.O.O.O[V]1(O)O[S](=O)(=O)O1
H8O9SV
null
null
dihydroxy-1,3-dioxa-2λ⁶-thia-4-vanadacyclobutane-2,2-dione trihydrate
null
null
null
InChI=1S/C24H20F5N5O3/c1-3-18-20(37-15-9-7-14(8-10-15)22(25)26)11-12-21(30-18)36-13-16-17(24(27,28)29)5-4-6-19(16)34-23(35)33(2)31-32-34/h4-12,22H,3,13H2,1-2H3
AMFMZQVNQKJHLD-UHFFFAOYSA-N
CCC1=NC(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)=CC=C1OC1=CC=C(C=C1)C(F)F
C24H20F5N5O3
CCC1=NC(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)=CC=C1OC1=CC=C(C=C1)C(F)F
null
1-{2-[({5-[4-(difluoromethyl)phenoxy]-6-ethylpyridin-2-yl}oxy)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C10H15IO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7H,4-5H2,1-3H3/t6-,7-,10+/m1/s1
AMFNTFRPGOGQGZ-XSSZXYGBSA-N
[H][C@@]12CC[C@@](C)(C(=O)[C@@H]1I)C2(C)C
C10H15IO
[H]C12CCC(C)(C(=O)C1I)C2(C)C
null
(1R,3R,4S)-3-iodo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
null
null
null
InChI=1S/C23H32N2O7/c1-5-29-20(26)16-6-8-17(9-7-16)25-14-19(31-22(25)28)15-30-18-10-12-24(13-11-18)21(27)32-23(2,3)4/h6-9,18-19H,5,10-15H2,1-4H3
AMFOLTUDIBZGLI-UHFFFAOYSA-N
CCOC(=O)C1=CC=C(C=C1)N2CC(OC2=O)COC3CCN(CC3)C(=O)OC(C)(C)C
C23H32N2O7
CCOC(=O)C1=CC=C(C=C1)N2CC(OC2=O)COC3CCN(CC3)C(=O)OC(C)(C)C
tert-butyl 4-[[3-(4-ethoxycarbonylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate
tert-butyl 4-({3-[4-(ethoxycarbonyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methoxy)piperidine-1-carboxylate
null
null
null
InChI=1S/C23H24N6O3/c30-21-8-4-12-29(21)13-5-11-24-20-10-9-18(16-25-20)28-22(31)17-14-26-23(27-15-17)32-19-6-2-1-3-7-19/h1-3,6-7,9-10,14-16H,4-5,8,11-13H2,(H,24,25)(H,28,31)
AMFPTZZUMZXUAG-UHFFFAOYSA-N
C1CC(=O)N(C1)CCCNC2=NC=C(C=C2)NC(=O)C3=CN=C(N=C3)OC4=CC=CC=C4
C23H24N6O3
C1CC(=O)N(C1)CCCNC2=NC=C(C=C2)NC(=O)C3=CN=C(N=C3)OC4=CC=CC=C4
N-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridin-3-yl]-2-phenoxypyrimidine-5-carboxamide
N-(6-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}pyridin-3-yl)-2-phenoxypyrimidine-5-carboxamide
null
{"jp":1}
null
InChI=1S/C22H24N4O5/c1-14-8-16(11-23)10-18(9-14)31-13-15-2-4-17(5-3-15)26-7-6-24-20(22(26)29)19(12-27)21(28)25-30/h2-5,8-10,19-20,24,27,30H,6-7,12-13H2,1H3,(H,25,28)/t19-,20+/m0/s1
AMFUBFYNUIISKR-VQTJNVASSA-N
[H][C@@]1(NCCN(C1=O)C1=CC=C(COC2=CC(=CC(C)=C2)C#N)C=C1)[C@H](CO)C(=O)NO
C22H24N4O5
[H]C1(NCCN(C1=O)C1=CC=C(COC2=CC(=CC(C)=C2)C#N)C=C1)C(CO)C(=O)NO
null
(2R)-2-[(2R)-4-{4-[(3-cyano-5-methylphenoxy)methyl]phenyl}-3-oxopiperazin-2-yl]-N,3-dihydroxypropanamide
null
null
null
InChI=1S/C11H9BrN4O3S.C2H6OS/c1-6-9(12)20-11(13-6)15-10(17)14-7-2-4-8(5-3-7)16(18)19;1-4(2)3/h2-5H,1H3,(H2,13,14,15,17);1-2H3
AMFUICVZOCMERP-UHFFFAOYSA-N
C[S](C)=O.CC1=C(Br)SC(NC(=O)NC2=CC=C(C=C2)[N](=O)=O)=N1
C13H15BrN4O4S2
CC1=C(SC(=N1)NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])Br.CS(=O)C
1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea;methylsulfinylmethane
3-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-(4-nitrophenyl)urea; methanesulfinylmethane
null
null
null
InChI=1S/C25H21F3N6OS/c1-13-8-16(11-29)23(30-15(13)3)17-10-18(24(27)28)22(9-14(17)2)36-12-19-20(26)6-5-7-21(19)34-25(35)33(4)31-32-34/h5-10,24H,12H2,1-4H3
AMFXGCNQCZWWBF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(C=C(C(C)=C2)C2=C(C=C(C)C(C)=N2)C#N)C(F)F)C(F)=CC=C1
C25H21F3N6OS
CN1N=NN(C1=O)C1=C(CSC2=C(C=C(C(C)=C2)C2=C(C=C(C)C(C)=N2)C#N)C(F)F)C(F)=CC=C1
null
2-[5-(difluoromethyl)-4-({[2-fluoro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)-2-methylphenyl]-5,6-dimethylpyridine-3-carbonitrile
null
null
null
InChI=1S/2C40H33N2.C23H25N2.Ir/c2*1-27-37-40(25-28-15-7-4-8-16-28,26-29-17-9-5-10-18-29)39(2,3)34-24-23-31(30-19-11-6-12-20-30)35-32-21-13-14-22-33(32)38(41-27)42(37)36(34)35;1-15-11-16(2)13-17(12-15)18-14-24-25-20-10-8-7-9-19(20)22(3,4)23(5,6)21(18)25;/h2*4-21,23-24H,25-26H2,1-3H3;7-9,11-14H,1-6H3;/q3*-1;+3
AMFYWOYWARKDJX-UHFFFAOYSA-N
C=12C(C(C3=C4C(C5=C6[C-]([Ir+3]78([C-]9=CC=CC%10=C9N9[N]7=CC(C7=CC(C)=CC(C)=C7)=C9C(C%10(C)C)(C)C)([C-]7=CC=CC9=C7C7=[N]8C(=C8C(C(C%10=C(C9=C(C9=CC=CC=C9)C=C%10)N78)(C)C)(CC7=CC=CC=C7)CC7=CC=CC=C7)C)[N](C=1C)=C6N24)=CC=C5)=C(C1=CC=CC=C1)C=C3)(C)C)(CC1=CC=CC=C1)CC1=CC=CC=C1
C103H91IrN6
null
null
null
null
null
null
InChI=1S/C25H27FN4O2/c1-16(18-6-2-5-17(11-18)12-23(31)32)14-29-24(19-7-3-8-20(26)13-19)22-15-28-21-9-4-10-27-25(21)30-22/h2-11,13,16,22,24,28-29H,12,14-15H2,1H3,(H,27,30)(H,31,32)/t16?,22-,24+/m1/s1
AMFZKVGMUUTQMH-KVVHPSQQSA-N
CC(CN[C@H]([C@H]1CNC2=C(N1)N=CC=C2)C3=CC(=CC=C3)F)C4=CC=CC(=C4)CC(=O)O
C25H27FN4O2
CC(CNC(C1CNC2=C(N1)N=CC=C2)C3=CC(=CC=C3)F)C4=CC=CC(=C4)CC(=O)O
2-[3-[1-[[(S)-(3-fluorophenyl)-[(3R)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methyl]amino]propan-2-yl]phenyl]acetic acid
2-[3-(1-{[(S)-(3-fluorophenyl)[(3R)-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-3-yl]methyl]amino}propan-2-yl)phenyl]acetic acid
null
null
null
InChI=1S/C17H15F3N4O3/c1-22-7-11-14(15(21)25)24-16(27-11)9-3-5-10(26-2)13-8(9)4-6-12(23-13)17(18,19)20/h3-6,22H,7H2,1-2H3,(H2,21,25)
AMGCHWPBHACDMX-UHFFFAOYSA-N
CNCC1=C(N=C(O1)C2=C3C=CC(=NC3=C(C=C2)OC)C(F)(F)F)C(=O)N
C17H15F3N4O3
CNCC1=C(N=C(O1)C2=C3C=CC(=NC3=C(C=C2)OC)C(F)(F)F)C(=O)N
2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-(methylaminomethyl)-1,3-oxazole-4-carboxamide
2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[(methylamino)methyl]-1,3-oxazole-4-carboxamide
{"alternativeParents":["CHEMONTID:0002641","CHEMONTID:0004817","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0001662","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0001027","CHEMONTID:0004150","CHEMONTID:000151...
null
null
InChI=1S/C20H20O4/c1-2-18(20(23)16-11-7-4-8-12-16)24-19(22)14-13-17(21)15-9-5-3-6-10-15/h3-12,18H,2,13-14H2,1H3
AMGCMLDWCXFXKR-UHFFFAOYSA-N
CCC(OC(=O)CCC(=O)C1=CC=CC=C1)C(=O)C1=CC=CC=C1
C20H20O4
CCC(OC(=O)CCC(=O)C1=CC=CC=C1)C(=O)C1=CC=CC=C1
null
1-oxo-1-phenylbutan-2-yl 4-oxo-4-phenylbutanoate
null
null
null
InChI=1S/C26H33FN6O/c1-19(2)33-18-20(17-28-33)11-14-32-15-12-23(13-16-32)31(3)25-6-4-5-24(29-25)30-26(34)21-7-9-22(27)10-8-21/h4-10,17-19,23H,11-16H2,1-3H3,(H,29,30,34)
AMGFTXRDTIEQLE-UHFFFAOYSA-N
CC(C)N1C=C(C=N1)CCN2CCC(CC2)N(C)C3=CC=CC(=N3)NC(=O)C4=CC=C(C=C4)F
C26H33FN6O
CC(C)N1C=C(C=N1)CCN2CCC(CC2)N(C)C3=CC=CC(=N3)NC(=O)C4=CC=C(C=C4)F
4-fluoro-N-[6-[methyl-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]amino]-2-pyridinyl]benzamide
4-fluoro-N-{6-[methyl(1-{2-[1-(propan-2-yl)-1H-pyrazol-4-yl]ethyl}piperidin-4-yl)amino]pyridin-2-yl}benzamide
{"intermediateNodes":["CHEMONTID:0003096"],"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0003901","CHEMONTID:0000321","CHEMONTID:0000283","CHEMONTID:0003899","CHEMONTID:0001100","CHEMONTID:0000195","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001...
{"us":4}
null
InChI=1S/C21H15Cl2N3O/c22-15-7-10-18-14(11-15)12-20(25-18)13-5-8-16(9-6-13)24-21(27)26-19-4-2-1-3-17(19)23/h1-12,25H,(H2,24,26,27)
AMGMIKPBQPLHGU-UHFFFAOYSA-N
ClC1=CC=C2NC(=CC2=C1)C1=CC=C(NC(=O)NC2=C(Cl)C=CC=C2)C=C1
C21H15Cl2N3O
null
null
3-[4-(5-chloro-1H-indol-2-yl)phenyl]-1-(2-chlorophenyl)urea
null
null
null
InChI=1S/C28H31ClF3N9O3/c1-38-22(20-15-41(18-3-4-18)37-23(20)28(30,31)32)14-34-24(38)25(42)36-17-2-5-19(21(29)10-17)26(43)39-6-8-40(9-7-39)27(44)35-13-16-11-33-12-16/h2,5,10,14-16,18,33H,3-4,6-9,11-13H2,1H3,(H,35,44)(H,36,42)
AMGNZRFIMRPVNQ-UHFFFAOYSA-N
CN1C(=CN=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCN(CC3)C(=O)NCC4CNC4)Cl)C5=CN(N=C5C(F)(F)F)C6CC6
C28H31ClF3N9O3
CN1C(=CN=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCN(CC3)C(=O)NCC4CNC4)Cl)C5=CN(N=C5C(F)(F)F)C6CC6
N-(azetidin-3-ylmethyl)-4-[2-chloro-4-[[5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide
N-[(azetidin-3-yl)methyl]-4-(2-chloro-4-{5-[1-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-methyl-1H-imidazole-2-amido}benzoyl)piperazine-1-carboxamide
null
null
null
InChI=1S/C24H26FN5O3S2/c1-6-21-22(26-23(34-5)35-21)15-10-11-20(17(25)12-15)32-13-16-18(30-24(31)29(4)27-28-30)8-7-9-19(16)33-14(2)3/h7-12,14H,6,13H2,1-5H3
AMGPNAMFQHPEHQ-UHFFFAOYSA-N
CCC1=C(N=C(SC)S1)C1=CC(F)=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1
C24H26FN5O3S2
null
null
1-[2-({4-[5-ethyl-2-(methylsulfanyl)-1,3-thiazol-4-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/C24H27FN2O7/c1-5-33-22(31)19-14(2)18-20(30)27(13-17(28)29)24(3,4)23(32)26(21(18)34-19)12-8-10-15-9-6-7-11-16(15)25/h6-7,9,11H,5,8,10,12-13H2,1-4H3,(H,28,29)
AMGYFTKCTPAWTB-UHFFFAOYSA-N
CCOC(=O)C1=C(C)C2=C(O1)N(CCCC1=C(F)C=CC=C1)C(=O)C(C)(C)N(CC(O)=O)C2=O
C24H27FN2O7
null
null
2-[7-(ethoxycarbonyl)-1-[3-(2-fluorophenyl)propyl]-3,3,6-trimethyl-2,5-dioxo-1H,2H,3H,4H,5H-furo[2,3-e][1,4]diazepin-4-yl]acetic acid
null
null
null
InChI=1S/C19H14BrCl2FN2O3/c20-17-7-25-6-16(19(17)22)15(5-24)14(4-18(26)28-13-8-27-9-13)10-1-11(21)3-12(23)2-10/h1-3,6-7,13-15H,4,8-9H2/t14-,15+/m1/s1
AMHBZXDQBIRNSJ-PVRQQBJHSA-N
FC1=CC(=CC(Cl)=C1)[C@@H](CC(=O)OC1COC1)[C@H](C#N)C1=CN=CC(Br)=C1Cl
C19H14BrCl2FN2O3
null
null
oxetan-3-yl (3S,4S)-4-(5-bromo-4-chloropyridin-3-yl)-3-(3-chloro-5-fluorophenyl)-4-cyanobutanoate
null
null
null
InChI=1S/C18H17BrO6/c1-3-23-18(22)11(2)24-13-5-7-14(8-6-13)25-16-9-4-12(19)10-15(16)17(20)21/h4-11H,3H2,1-2H3,(H,20,21)
AMHDGFZJQXEDPF-UHFFFAOYSA-N
CCOC(=O)C(C)OC1=CC=C(OC2=C(C=C(Br)C=C2)C(O)=O)C=C1
C18H17BrO6
null
null
5-bromo-2-{4-[(1-ethoxy-1-oxopropan-2-yl)oxy]phenoxy}benzoic acid
null
null
null
InChI=1S/C29H29FN6O3/c1-5-24(38)34-11-13-35(14-12-34)28-19-16-32-21(25-20(30)7-6-8-23(25)37)15-22(19)36(29(39)33-28)27-18(4)9-10-31-26(27)17(2)3/h5-10,15-17,37H,1,11-14H2,2-4H3
AMHGJLQXDYDEFZ-UHFFFAOYSA-N
CC(C)C1=C(N2C(=O)N=C(N3CCN(CC3)C(=O)C=C)C3=CN=C(C=C23)C2=C(F)C=CC=C2O)C(C)=CC=N1
C29H29FN6O3
null
null
7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(propan-2-yl)pyridin-3-yl]-4-[4-(prop-2-enoyl)piperazin-1-yl]-1H,2H-pyrido[4,3-d]pyrimidin-2-one
null
null
null
InChI=1S/C17H23FN4O3/c1-5-7-8-10-20-14(13(18)11-12(3)15(20)23)22-16(24)19(4)21(9-6-2)17(22)25/h6,11H,2,5,7-10H2,1,3-4H3
AMHJCVOZUKQQPO-UHFFFAOYSA-N
CCCCCN1C(=O)C(C)=CC(F)=C1N1C(=O)N(C)N(CC=C)C1=O
C17H23FN4O3
null
null
4-(3-fluoro-5-methyl-6-oxo-1-pentyl-1,6-dihydropyridin-2-yl)-1-methyl-2-(prop-2-en-1-yl)-1,2,4-triazolidine-3,5-dione
null
null
null
InChI=1S/C19H36O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h13,16,18,20H,3-12,14-15,17H2,1-2H3/b16-13+
AMHJDXKTNBNKFS-DTQAZKPQSA-N
CCCCCCCCCC(O)\C=C\CCCCCC(=O)OC
C19H36O3
CCCCCCCCCC(O)C=CCCCCCC(=O)OC
null
methyl (7E)-9-hydroxyoctadec-7-enoate
null
null
null
InChI=1S/C17H21FN4O4/c1-24-9-10-26-13-5-3-12(4-6-13)21-17-20-11-14(18)16(22-17)19-8-7-15(23)25-2/h3-6,11H,7-10H2,1-2H3,(H2,19,20,21,22)
AMHKQMQNIYBRHK-UHFFFAOYSA-N
COCCOC1=CC=C(NC2=NC=C(F)C(NCCC(=O)OC)=N2)C=C1
C17H21FN4O4
null
null
methyl 3-[(5-fluoro-2-{[4-(2-methoxyethoxy)phenyl]amino}pyrimidin-4-yl)amino]propanoate
null
null
null
InChI=1S/C21H20ClFN2O/c1-5-18-20(16-9-8-15(23)12-17(16)22)21(25(6-2)24-18)26-19-10-7-13(3)11-14(19)4/h5,7-12H,1,6H2,2-4H3
AMHRUNFWSVSOHW-UHFFFAOYSA-N
CCN1N=C(C=C)C(=C1OC1=C(C)C=C(C)C=C1)C1=C(Cl)C=C(F)C=C1
C21H20ClFN2O
null
null
4-(2-chloro-4-fluorophenyl)-5-(2,4-dimethylphenoxy)-3-ethenyl-1-ethyl-1H-pyrazole
null
null
null
InChI=1S/C27H28ClNO3S/c1-6-16-12-18(17-7-9-19(28)10-8-17)11-15(2)22(16)23-21(30)13-20(24(23)31)27(3,4)25-26(32-5)29-14-33-25/h7-12,14,20,23H,6,13H2,1-5H3
AMHUKDWUVDNVNS-UHFFFAOYSA-N
CCC1=C(C2C(=O)CC(C2=O)C(C)(C)C2=C(OC)N=CS2)C(C)=CC(=C1)C1=CC=C(Cl)C=C1
C27H28ClNO3S
null
null
2-{4'-chloro-3-ethyl-5-methyl-[1,1'-biphenyl]-4-yl}-4-[2-(4-methoxy-1,3-thiazol-5-yl)propan-2-yl]cyclopentane-1,3-dione
null
null
null
InChI=1S/C9H7NOS/c1(8-3-4-12-6-8)2-9-5-10-7-11-9/h1-7H/b2-1+
AMHUYLKCJKNDHK-OWOJBTEDSA-N
O1C=NC=C1\C=C\C1=CSC=C1
C9H7NOS
C1=CSC=C1C=CC2=CN=CO2
5-[(E)-2-thiophen-3-ylethenyl]-1,3-oxazole
5-[(E)-2-(thiophen-3-yl)ethenyl]-1,3-oxazole
{"alternativeParents":["CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000083","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
null
null
InChI=1S/C36H32O6S/c1-3-41-35(39)27-19-15-23(16-20-27)29-30(31(37)24-11-7-5-8-12-24)33(26-17-21-28(22-18-26)36(40)42-4-2)43-34(29)32(38)25-13-9-6-10-14-25/h5-22,29-30,33-34H,3-4H2,1-2H3/t29-,30+,33+,34-/m0/s1
AMHVXKVYRBKYHM-KPIDMQLSSA-N
CCOC(=O)C1=CC=C(C=C1)[C@H]1S[C@@H]([C@H]([C@@H]1C(=O)C1=CC=CC=C1)C1=CC=C(C=C1)C(=O)OCC)C(=O)C1=CC=CC=C1
C36H32O6S
CCOC(=O)C1=CC=C(C=C1)C1SC(C(C1C(=O)C1=CC=CC=C1)C1=CC=C(C=C1)C(=O)OCC)C(=O)C1=CC=CC=C1
null
ethyl 4-[(2S,3R,4R,5S)-3,5-dibenzoyl-4-[4-(ethoxycarbonyl)phenyl]thiolan-2-yl]benzoate
null
null
null
InChI=1S/C28H35NO6/c1-5-17-31-20-24-26(32-18-6-2)27(33-19-7-3)25(29-21-11-9-8-10-12-21)28(35-24)34-23-15-13-22(30-4)14-16-23/h5-16,24-29H,1-3,17-20H2,4H3/t24-,25-,26-,27-,28+/m1/s1
AMHXQTVJTKIWJK-FXGKLIOSSA-N
COC1=CC=C(O[C@H]2O[C@H](COCC=C)[C@@H](OCC=C)[C@H](OCC=C)[C@H]2NC2=CC=CC=C2)C=C1
C28H35NO6
null
null
(2R,3R,4R,5S,6R)-2-(4-methoxyphenoxy)-N-phenyl-4,5-bis(prop-2-en-1-yloxy)-6-[(prop-2-en-1-yloxy)methyl]oxan-3-amine
null
null
null
InChI=1S/C18H21NO6/c1-11(20)24-15(16(21)23-5)13-10-19(17(22)25-18(2,3)4)14-9-7-6-8-12(13)14/h6-10,15H,1-5H3
AMICTSJJQCASRB-UHFFFAOYSA-N
COC(=O)C(OC(C)=O)C1=CN(C(=O)OC(C)(C)C)C2=CC=CC=C12
C18H21NO6
null
null
tert-butyl 3-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-1H-indole-1-carboxylate
null
null
null
InChI=1S/C19H19IN4O3/c1-4-23-18(26)15(10-22-23)16(25)14-9-21-17(11(2)3)24(19(14)27)13-7-5-6-12(20)8-13/h5-11,26H,4H2,1-3H3
AMIGCSKUZSHHBY-UHFFFAOYSA-N
CCN1N=CC(C(=O)C2=CN=C(C(C)C)N(C3=CC(I)=CC=C3)C2=O)=C1O
C19H19IN4O3
null
null
5-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)-3-(3-iodophenyl)-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C29H29ClN10OS/c30-28-35-24(17-4-1-5-18(14-17)26-36-29(31)38-37-26)25(42-28)27(41)34-22-11-10-21(15-33-22)39-13-12-32-23(39)16-40(19-6-2-7-19)20-8-3-9-20/h1,4-5,10-15,19-20H,2-3,6-9,16H2,(H,33,34,41)(H3,31,36,37,38)
AMIKMIRQSVBKBI-UHFFFAOYSA-N
NC1=NN=C(N1)C1=CC=CC(=C1)C1=C(SC(Cl)=N1)C(=O)NC1=CC=C(C=N1)N1C=CN=C1CN(C1CCC1)C1CCC1
C29H29ClN10OS
null
null
4-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-2-chloro-N-(5-{2-[(dicyclobutylamino)methyl]-1H-imidazol-1-yl}pyridin-2-yl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C20H22ClF3N6O4/c1-10(26-18(31)12-9-29(2)28-17(12)20(22,23)24)16(33-4)13-6-14(32-3)15(19(27-13)34-5)30-8-11(21)7-25-30/h6-10,16H,1-5H3,(H,26,31)
AMILVVVEJIXCRQ-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=CN(C)N=C1C(F)(F)F)C1=NC(OC)=C(N2C=C(Cl)C=N2)C(OC)=C1
C20H22ClF3N6O4
null
null
N-{1-[5-(4-chloro-1H-pyrazol-1-yl)-4,6-dimethoxypyridin-2-yl]-1-methoxypropan-2-yl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C18H12F6N6O2/c19-17(20,21)11-2-1-3-12(9-11)27-16-26-6-4-13(28-16)10-5-7-29(32)14(8-10)30(25)15(31)18(22,23)24/h1-9H,25H2,(H,26,27,28)
AMIOOHRHJBAKBG-UHFFFAOYSA-N
NN(C(=O)C(F)(F)F)C1=CC(=CC=[N]1=O)C1=NC(NC2=CC(=CC=C2)C(F)(F)F)=NC=C1
C18H12F6N6O2
null
null
2,2,2-trifluoro-N-[1-oxo-4-(2-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)-1λ⁵-pyridin-2-yl]acetohydrazide
null
null
null
InChI=1S/C20H13F4N7O3S2/c1-10-4-3-5-14(31-19(32)30(2)28-29-31)13(10)9-34-18-27-15(16(21)35-18)12-6-11(7-25)17(26-8-12)36(33)20(22,23)24/h3-6,8H,9H2,1-2H3
AMIPGBOUYCNJGO-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=C(F)S2)C2=CN=C(C(=C2)C#N)[S](=O)C(F)(F)F)C(C)=CC=C1
C20H13F4N7O3S2
null
null
5-(5-fluoro-2-{[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1,3-thiazol-4-yl)-2-trifluoromethanesulfinylpyridine-3-carbonitrile
null
null
null
InChI=1S/C26H17NO4/c1-31-21-13-6-5-12-20(21)27-25(29)19-11-7-10-16-14-15-18(23(22(16)19)26(27)30)24(28)17-8-3-2-4-9-17/h2-15H,1H3
AMIQMYSOJKVOAR-UHFFFAOYSA-N
COC1=C(C=CC=C1)N1C(=O)C2=CC=CC3=C2C(C1=O)=C(C=C3)C(=O)C1=CC=CC=C1
C26H17NO4
null
null
6-benzoyl-3-(2-methoxyphenyl)-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
null
null
null
InChI=1S/C20H21NO2/c1-2-10-21-13-18(22)14-23-20-9-5-8-17-11-15-6-3-4-7-16(15)12-19(17)20/h2-9,11-12,18,21-22H,1,10,13-14H2
AMIQRGIRLPZOEE-UHFFFAOYSA-N
OC(CNCC=C)COC1=CC=CC2=C1C=C1C=CC=CC1=C2
C20H21NO2
null
null
1-(anthracen-1-yloxy)-3-[(prop-2-en-1-yl)amino]propan-2-ol
null
{"gb":1}
null
InChI=1S/C24H31N3O5S2/c1-15(26-32-2)7-8-20-25-14-17(22(30)21-18(28)5-3-6-19(21)29)23(31)27(20)16-9-10-24(13-16)33-11-4-12-34-24/h14,16,28H,3-13H2,1-2H3
AMIRANUWFBMYQB-UHFFFAOYSA-N
CON=C(C)CCC1=NC=C(C(=O)C2=C(O)CCCC2=O)C(=O)N1C1CCC2(C1)SCCCS2
C24H31N3O5S2
null
null
3-{6,10-dithiaspiro[4.5]decan-2-yl}-5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-2-[3-(methoxyimino)butyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C7H4BrIO2/c8-6-5(11)2-1-4(3-10)7(6)9/h1-3,11H
AMISGEYWNLMHQS-UHFFFAOYSA-N
OC1=C(Br)C(I)=C(C=O)C=C1
C7H4BrIO2
C1=CC(=C(C(=C1C=O)I)Br)O
3-bromo-4-hydroxy-2-iodobenzaldehyde
3-bromo-4-hydroxy-2-iodobenzaldehyde
null
null
null
InChI=1S/C19H17ClFNO3/c1-24-19(23)25-10-9-17(14-3-2-4-16(21)11-14)18(12-22)13-5-7-15(20)8-6-13/h2-8,11,17-18H,9-10H2,1H3/t17-,18+/m1/s1
AMIZFFLKZVBLCY-MSOLQXFVSA-N
COC(=O)OCC[C@@H]([C@@H](C#N)C1=CC=C(Cl)C=C1)C1=CC(F)=CC=C1
C19H17ClFNO3
null
null
(2R,3S)-2-(4-chlorophenyl)-3-(3-fluorophenyl)-5-[(methoxycarbonyl)oxy]pentanenitrile
null
null
null
InChI=1S/C8H17N2O5P/c1-5-14-16(13,15-6-2)8(3,7(9)11)10(4)12/h4-6H2,1-3H3,(H2,9,11)
AMJBRQHLNVCGID-UHFFFAOYSA-N
CCO[P](=O)(OCC)C(C)(C(N)=O)[N](=C)=O
C8H17N2O5P
CCOP(=O)(OCC)C(C)(C(N)=O)N(=C)=O
null
N-[1-carbamoyl-1-(diethoxyphosphoryl)ethyl]methanimine oxide
null
null
null
InChI=1S/C19H30N4O2/c24-18(25)15-23-13-11-22(12-14-23)10-3-1-2-6-17-8-7-16-5-4-9-20-19(16)21-17/h7-8H,1-6,9-15H2,(H,20,21)(H,24,25)
AMJDRJOUVIUMDK-UHFFFAOYSA-N
C1CC2=C(NC1)N=C(C=C2)CCCCCN3CCN(CC3)CC(=O)O
C19H30N4O2
C1CC2=C(NC1)N=C(C=C2)CCCCCN3CCN(CC3)CC(=O)O
2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]piperazin-1-yl]acetic acid
2-{4-[5-(1,5,6,7-tetrahydro-1,8-naphthyridin-2-yl)pentyl]piperazin-1-yl}acetic acid
null
null
null
InChI=1S/C19H30O7/c1-22-18(20)17-15(24-9-12-4-5-12)14(23-8-11-2-3-11)16(19(21)26-17)25-10-13-6-7-13/h11-17,19,21H,2-10H2,1H3/t14-,15-,16+,17-,19?/m0/s1
AMJKVAZXCPEGPU-OOHXRKOZSA-N
COC(=O)[C@H]1OC(O)[C@H](OCC2CC2)[C@@H](OCC2CC2)[C@@H]1OCC1CC1
C19H30O7
null
null
methyl (2S,3S,4S,5R)-3,4,5-tris(cyclopropylmethoxy)-6-hydroxyoxane-2-carboxylate
null
null
null
InChI=1S/C18H20BrN3O/c1-12-6-4-5-7-13(12)15-14(19)10-22(21-15)17(2,3)16-20-11-18(23-16)8-9-18/h4-7,10H,8-9,11H2,1-3H3
AMJOOXRDYHKWJW-UHFFFAOYSA-N
CC1=C(C=CC=C1)C1=NN(C=C1Br)C(C)(C)C1=NCC2(CC2)O1
C18H20BrN3O
null
null
5-{2-[4-bromo-3-(2-methylphenyl)-1H-pyrazol-1-yl]propan-2-yl}-4-oxa-6-azaspiro[2.4]hept-5-ene
null
null
null
InChI=1S/C23H23F4NS2/c1-22(14-5-2-6-15-22)30-21(28-20-8-4-3-7-19(20)24)13-16-29-18-11-9-17(10-12-18)23(25,26)27/h3-4,7-13,16H,2,5-6,14-15H2,1H3/b16-13+,28-21?
AMJOYYYWPGLUET-FBNUEXDZSA-N
CC1(CCCCC1)SC(\C=C\SC1=CC=C(C=C1)C(F)(F)F)=NC1=C(F)C=CC=C1
C23H23F4NS2
null
null
(2E)-N-(2-fluorophenyl)-1-[(1-methylcyclohexyl)sulfanyl]-3-{[4-(trifluoromethyl)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C27H24N10/c1-16-9-10-19-21(13-31-36-27(19)33-17-6-4-7-18(12-17)37(2)3)23(16)34-25-20(8-5-11-28-25)24-22-14-32-35-26(22)30-15-29-24/h4-15H,1-3H3,(H,28,34)(H,33,36)(H,29,30,32,35)
AMJPFSFJRMSJST-UHFFFAOYSA-N
CN(C)C1=CC=CC(NC2=NN=CC3=C2C=CC(C)=C3NC2=C(C=CC=N2)C2=C3C=NNC3=NC=N2)=C1
C27H24N10
null
null
N1-[3-(dimethylamino)phenyl]-6-methyl-N5-(3-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyridin-2-yl)phthalazine-1,5-diamine
null
null
null
InChI=1S/C31H31ClN6O4S2/c1-4-38(2)18-23-8-5-6-11-24(23)19-12-13-20(25(32)15-19)16-26(39)28-29(43-27(35-28)17-34-44(3,40)41)21-9-7-10-22(14-21)30-36-37-31(33)42-30/h5-15,34H,4,16-18H2,1-3H3,(H2,33,37)
AMJQKRSTPJWXDX-UHFFFAOYSA-N
CCN(C)CC1=C(C=CC=C1)C1=CC(Cl)=C(CC(=O)C2=C(SC(CN[S](C)(=O)=O)=N2)C2=CC(=CC=C2)C2=NN=C(N)O2)C=C1
C31H31ClN6O4S2
null
null
N-({5-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-4-[2-(3-chloro-2'-{[ethyl(methyl)amino]methyl}-[1,1'-biphenyl]-4-yl)acetyl]-1,3-thiazol-2-yl}methyl)methanesulfonamide
null
null
null
InChI=1S/C15H23FN2/c1-17(2)12-15(11-16)8-9-18(13-15)10-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3
AMJQQXFBWBYNPN-UHFFFAOYSA-N
CN(C)CC1(CF)CCN(CC2=CC=CC=C2)C1
C15H23FN2
CN(C)CC1(CF)CCN(CC2=CC=CC=C2)C1
1-[1-benzyl-3-(fluoromethyl)pyrrolidin-3-yl]-N,N-dimethylmethanamine
{[1-benzyl-3-(fluoromethyl)pyrrolidin-3-yl]methyl}dimethylamine
{"alternativeParents":["CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0003449","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0000185","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"ep":2}
null
InChI=1S/C24H31NO4/c1-6-28-23(27)24(16(4)17(24)5)21-11-12-22(20-10-8-7-9-19(20)21)29-14-18(26)13-25-15(2)3/h7-12,15,18,25-26H,6,13-14H2,1-5H3
AMJSJLWWKSYJRS-UHFFFAOYSA-N
CCOC(=O)C1(C(=C1C)C)C2=CC=C(C3=CC=CC=C32)OCC(CNC(C)C)O
C24H31NO4
CCOC(=O)C1(C(=C1C)C)C2=CC=C(C3=CC=CC=C32)OCC(CNC(C)C)O
ethyl 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl]-2,3-dimethylcycloprop-2-ene-1-carboxylate
ethyl 1-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}naphthalen-1-yl)-2,3-dimethylcycloprop-2-ene-1-carboxylate
null
null
null
InChI=1S/C17H17F4NO/c1-3-4-13-10-22-8-7-14(13)16(18)12-5-6-15(11(2)9-12)23-17(19,20)21/h5-10,16H,3-4H2,1-2H3
AMJTVROVIZTFHG-UHFFFAOYSA-N
CCCC1=CN=CC=C1C(F)C1=CC(C)=C(OC(F)(F)F)C=C1
C17H17F4NO
null
null
4-{fluoro[3-methyl-4-(trifluoromethoxy)phenyl]methyl}-3-propylpyridine
null
null
null
InChI=1S/C23H33N5O3S/c1-5-12-28-13-10-23(16-24,11-14-28)26-21(29)18(15-22(2,3)4)25-20-17-8-6-7-9-19(17)32(30,31)27-20/h6-9,18H,5,10-15H2,1-4H3,(H,25,27)(H,26,29)/t18-/m0/s1
AMJXNMUVBHEQBX-SFHVURJKSA-N
CCCN1CCC(CC1)(C#N)NC(=O)[C@H](CC(C)(C)C)N=C2C3=CC=CC=C3S(=O)(=O)N2
C23H33N5O3S
CCCN1CCC(CC1)(C#N)NC(=O)C(CC(C)(C)C)N=C2C3=CC=CC=C3S(=O)(=O)N2
(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4,4-dimethylpentanamide
(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(1,1-dioxo-1λ⁶,2-benzothiazol-3-yl)amino]-4,4-dimethylpentanamide
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0000311","CHEMONTID:0000195","CHEMONTID:0001096","CHEMONTID:0003886","CHEMONTID:0002448","CHEMONTID:0000270","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0000...
{"us":2}
null
InChI=1S/4C4H9O.O.W/c4*1-3-4(2)5;;/h4*4H,3H2,1-2H3;;/q4*-1;;+4
AMJYXSDYCZYMEW-UHFFFAOYSA-N
CCC(C)O[W](=O)(OC(C)CC)(OC(C)CC)OC(C)CC
C16H36O5W
null
null
tetrakis(butan-2-yloxy)(oxo)tungsten
null
null
null
InChI=1S/C24H30N6O/c1-15-18(19-6-4-5-7-20(19)28-15)10-11-26-23-27-14-16(13-25)22(30-23)29-17-8-9-21(31)24(2,3)12-17/h4-7,14,17,21,28,31H,8-12H2,1-3H3,(H2,26,27,29,30)/t17-,21+/m1/s1
AMKAJVZAEZKDAE-UTKZUKDTSA-N
CC1=C(CCNC2=NC=C(C#N)C(N[C@@H]3CC[C@H](O)C(C)(C)C3)=N2)C2=CC=CC=C2N1
C24H30N6O
CC1=C(CCNC2=NC=C(C#N)C(NC3CCC(O)C(C)(C)C3)=N2)C2=CC=CC=C2N1
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2-methyl-1H-indol-3-yl)ethylamino]pyrimidine-5-carbonitrile
4-{[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino}-2-{[2-(2-methyl-1H-indol-3-yl)ethyl]amino}pyrimidine-5-carbonitrile
null
{"us":2}
null