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H3G
H3G
Name:(4-tert-butylpiperidin-1-yl)(phenyl)methanone
Formula:C16 H23 N O
SMILES:N1(CCC(CC1)C(C)(C)C)C(=O)c2ccccc2
InChi:InChI=1S/C16H23NO/c1-16(2,3)14-9-11-17(12-10-14)15(18)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
Definition date:2018-06-11
Last modified:2019-03-22
Release date:2019-03-27
Identifier:(4-tert-butylpiperidin-1-yl)(phenyl)methanone
H3J
H3J
Name:3-methyl-2-[(pyridin-3-yl)oxy]cyclopenta-2,4-dien-1-one
Formula:C11 H9 N O2
SMILES:n2cccc(OC=1C(C=CC=1C)=O)c2
InChi:InChI=1S/C11H9NO2/c1-8-4-5-10(13)11(8)14-9-3-2-6-12-7-9/h2-7H,1H3
Definition date:2018-06-11
Last modified:2019-03-22
Release date:2019-03-27
Identifier:3-methyl-2-[(pyridin-3-yl)oxy]cyclopenta-2,4-dien-1-one
H3V
H3V
Name:N-(1,2-oxazol-3-yl)-2-phenylacetamide
Formula:C11 H10 N2 O2
SMILES:N(C(Cc1ccccc1)=O)c2ccon2
InChi:InChI=1S/C11H10N2O2/c14-11(12-10-6-7-15-13-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13,14)
Definition date:2018-06-11
Last modified:2019-03-22
Release date:2019-03-27
Identifier:N-(1,2-oxazol-3-yl)-2-phenylacetamide
H3Y
H3Y
Name:(3aR,4S,6R,7R,8aR)-6-phenyloctahydro-1H-3a,7-epiminocyclohepta[c]pyrrol-4-ol
Formula:C15 H20 N2 O
SMILES:N1C3CC2C1(CNC2)C(O)CC3c4ccccc4
InChi:InChI=1S/C15H20N2O/c18-14-7-12(10-4-2-1-3-5-10)13-6-11-8-16-9-15(11,14)17-13/h1-5,11-14,16-18H,6-9H2/t11-,12-,13-,14+,15+/m1/s1
Definition date:2018-06-11
Last modified:2019-03-22
Release date:2019-03-27
Identifier:(3aR,4S,6R,7R,8aR)-6-phenyloctahydro-1H-3a,7-epiminocyclohepta[c]pyrrol-4-ol
H47
H47
Name:2-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)acetamide
Formula:C12 H12 N2 O3
SMILES:N(C(Cc1cccc(OC)c1)=O)c2ccon2
InChi:InChI=1S/C12H12N2O3/c1-16-10-4-2-3-9(7-10)8-12(15)13-11-5-6-17-14-11/h2-7H,8H2,1H3,(H,13,14,15)
Definition date:2018-06-11
Last modified:2019-03-22
Release date:2019-03-27
Identifier:2-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)acetamide
H4A
H4A
Name:(3aR,4R,6R,7R,8aR)-6-phenyloctahydro-1H-3a,7-epiminocyclohepta[c]pyrrol-4-ol
Formula:C15 H20 N2 O
SMILES:N1CC3C4(C1)C(O)CC(c2ccccc2)C(C3)N4
InChi:InChI=1S/C15H20N2O/c18-14-7-12(10-4-2-1-3-5-10)13-6-11-8-16-9-15(11,14)17-13/h1-5,11-14,16-18H,6-9H2/t11-,12-,13-,14-,15+/m1/s1
Definition date:2018-06-11
Last modified:2019-03-22
Release date:2019-03-27
Identifier:(3aR,4R,6R,7R,8aR)-6-phenyloctahydro-1H-3a,7-epiminocyclohepta[c]pyrrol-4-ol
H4D
H4D
Name:3-borono-5-{[(thiophen-2-yl)acetyl]amino}benzoic acid
Formula:C13 H12 B N O5 S
SMILES:N(C(=O)Cc1cccs1)c2cc(cc(c2)C(=O)O)B(O)O
InChi:InChI=1S/C13H12BNO5S/c16-12(7-11-2-1-3-21-11)15-10-5-8(13(17)18)4-9(6-10)14(19)20/h1-6,19-20H,7H2,(H,15,16)(H,17,18)
Definition date:2018-06-11
Last modified:2019-03-22
Release date:2019-03-27
Identifier:3-borono-5-{[(thiophen-2-yl)acetyl]amino}benzoic acid
H4Y
H4Y
Name:1-(4'-methoxy[1,1'-biphenyl]-2-yl)pyrrolidin-2-one
Formula:C17 H17 N O2
SMILES:N1(C(CCC1)=O)c3c(c2ccc(cc2)OC)cccc3
InChi:InChI=1S/C17H17NO2/c1-20-14-10-8-13(9-11-14)15-5-2-3-6-16(15)18-12-4-7-17(18)19/h2-3,5-6,8-11H,4,7,12H2,1H3
Definition date:2018-06-11
Last modified:2019-03-22
Release date:2019-03-27
Identifier:1-(4'-methoxy[1,1'-biphenyl]-2-yl)pyrrolidin-2-one
H54
H54
Name:2-(3-methylphenyl)-N-(pyridin-3-yl)acetamide
Formula:C14 H14 N2 O
SMILES:N(C(Cc1cccc(C)c1)=O)c2cccnc2
InChi:InChI=1S/C14H14N2O/c1-11-4-2-5-12(8-11)9-14(17)16-13-6-3-7-15-10-13/h2-8,10H,9H2,1H3,(H,16,17)
Definition date:2018-06-11
Last modified:2019-03-22
Release date:2019-03-27
Identifier:2-(3-methylphenyl)-N-(pyridin-3-yl)acetamide
H5G
H5G
Name:N-(3-chlorophenyl)-2-(3-hydroxyphenyl)acetamide
Formula:C14 H12 Cl N O2
SMILES:N(C(Cc1cccc(O)c1)=O)c2cccc(c2)Cl
InChi:InChI=1S/C14H12ClNO2/c15-11-4-2-5-12(9-11)16-14(18)8-10-3-1-6-13(17)7-10/h1-7,9,17H,8H2,(H,16,18)
Definition date:2018-06-11
Last modified:2019-03-22
Release date:2019-03-27
Identifier:N-(3-chlorophenyl)-2-(3-hydroxyphenyl)acetamide
FVV
FVV
Name:10-[(4-fluorophenyl)methyl]-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole
Formula:C17 H16 F N3
SMILES:c4(ccc(CN3C=1N(CCCN=1)c2c3cccc2)cc4)F
InChi:InChI=1S/C17H16FN3/c18-14-8-6-13(7-9-14)12-21-16-5-2-1-4-15(16)20-11-3-10-19-17(20)21/h1-2,4-9H,3,10-12H2
Definition date:2018-04-22
Last modified:2019-03-22
Release date:2019-03-27
Identifier:10-[(4-fluorophenyl)methyl]-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole
FXB
FXB
Name:5-propan-2-yl-4-prop-2-enoxy-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione
Formula:C21 H21 N O3
SMILES:CC(C)n1c2CCCC(=O)c2c3C(=O)c4cccc(OCC=C)c4c13
InChi:InChI=1S/C21H21NO3/c1-4-11-25-16-10-5-7-13-17(16)20-19(21(13)24)18-14(22(20)12(2)3)8-6-9-15(18)23/h4-5,7,10,12H,1,6,8-9,11H2,2-3H3
Definition date:2018-08-11
Last modified:2019-03-22
Release date:2019-03-27
Identifier:5-propan-2-yl-4-prop-2-enoxy-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione
FYB
FYB
Name:~{N}-[[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]methyl]-6-fluoranyl-4-oxidanylidene-chromene-2-carboxamide
Formula:C17 H16 F3 N O4
SMILES:C1C(F)(CCC(C1)(CNC(C=2Oc3ccc(F)cc3C(C=2)=O)=O)O)F
InChi:InChI=1S/C17H16F3NO4/c18-10-1-2-13-11(7-10)12(22)8-14(25-13)15(23)21-9-16(24)3-5-17(19,20)6-4-16/h1-2,7-8,24H,3-6,9H2,(H,21,23)
Definition date:2018-08-17
Last modified:2019-03-22
Release date:2019-03-27
Identifier:N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-6-fluoro-4-oxo-4H-1-benzopyran-2-carboxamide
H68
H68
Name:Tetrahydrocolumbamine
Formula:C20 H23 N O4
SMILES:COc1cc2CCN3Cc4c(C[CH]3c2cc1O)ccc(OC)c4OC
InChi:InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1
Definition date:2018-11-16
Last modified:2019-03-22
Release date:2019-03-27
Identifier:(13~{a}~{S})-3,9,10-trimethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[2,1-b]isoquinolin-2-ol
KCD
KCD
Name:7-(difluoromethoxy)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
Formula:C20 H24 F2 N2 O3
SMILES:CC(C)(C1CCC(CC1)NC(c3cnc2cc(OC(F)F)ccc2c3)=O)O
InChi:InChI=1S/C20H24F2N2O3/c1-20(2,26)14-4-6-15(7-5-14)24-18(25)13-9-12-3-8-16(27-19(21)22)10-17(12)23-11-13/h3,8-11,14-15,19,26H,4-7H2,1-2H3,(H,24,25)/t14-,15-
Definition date:2018-11-20
Last modified:2019-03-22
Release date:2019-03-27
Identifier:7-(difluoromethoxy)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
LUD
LUD
Name:N-{4-[(6aR)-3-amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzene-1-carbonyl}-L-glutamic acid
Formula:C20 H21 N7 O7
SMILES:N=4C2=C(N3C(N(c1ccc(cc1)C(NC(C(=O)O)CCC(O)=O)=O)CC3CN2)=O)C(=O)NC=4N
InChi:InChI=1S/C20H21N7O7/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t11-,12+/m1/s1
Definition date:2019-03-14
Last modified:2019-03-22
Release date:2019-03-27
Identifier:N-{4-[(6aR)-3-amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzene-1-carbonyl}-L-glutamic acid
LBD
LBD
Name:N-(3-tert-butyl-1H-pyrazol-5-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine
Formula:C20 H27 N7
SMILES:CC1CNCCN1c2nc(c3c(n2)cccc3)Nc4nnc(C(C)(C)C)c4
InChi:InChI=1S/C20H27N7/c1-13-12-21-9-10-27(13)19-22-15-8-6-5-7-14(15)18(24-19)23-17-11-16(25-26-17)20(2,3)4/h5-8,11,13,21H,9-10,12H2,1-4H3,(H2,22,23,24,25,26)/t13-/m1/s1
Definition date:2019-02-15
Last modified:2019-03-22
Release date:2019-03-27
Identifier:N-(3-tert-butyl-1H-pyrazol-5-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine
B0X
B0X
Name:3-[[6-(2,6-dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
Formula:C23 H21 N3 O4
SMILES:Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C)nc4C)cc13
InChi:InChI=1S/C23H21N3O4/c1-14-7-10-21(15(2)24-14)30-18-8-9-19-20(12-18)26(3)22(25-19)13-29-17-6-4-5-16(11-17)23(27)28/h4-12H,13H2,1-3H3,(H,27,28)
Definition date:2018-12-28
Last modified:2019-03-22
Release date:2019-03-27
Identifier:3-[[6-(2,6-dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
B1O
B1O
Name:3-[[6-(2,6-dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
Formula:C23 H20 F N3 O4
SMILES:Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C)nc4C)c(F)c13
InChi:InChI=1S/C23H20FN3O4/c1-13-7-9-18(14(2)25-13)31-19-10-8-17-22(21(19)24)27(3)20(26-17)12-30-16-6-4-5-15(11-16)23(28)29/h4-11H,12H2,1-3H3,(H,28,29)
Definition date:2018-12-28
Last modified:2019-03-22
Release date:2019-03-27
Identifier:3-[[6-(2,6-dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
X
X
Name:2'-DEOXY-N7-(8,9-DIHYDRO-9-HYDROXY-10-DEHYDROXY-AFLATOXIN)GUANOSINE MONOPHOSPHATE
Formula:C27 H27 N5 O14 P
SMILES:P(=O)(O)(O)OCC1OC(CC1O)n2c[n+](c3C(=O)NC(N)=Nc23)C8OC7Oc6cc(c5C=4CCC(=O)C=4C(Oc5c6C7C8O)=O)OC
InChi:InChI=1S/C27H26N5O14P/c1-41-11-5-12-17(21-16(11)8-2-3-9(33)15(8)25(37)45-21)18-20(35)24(46-26(18)44-12)32-7-31(22-19(32)23(36)30-27(28)29-22)14-4-10(34)13(43-14)6-42-47(38,39)40/h5,7,10,13-14,18,20,24,26,34-35H,2-4,6H2,1H3,(H4-,28,29,30,36,38,39,40)/p+1/t10-,13+,14+,18+,20+,24+,26-/m0/s1
Definition date:1999-07-08
Last modified:2019-03-15
Identifier:2'-deoxy-7-[(6aS,8R,9R,9aR)-9-hydroxy-4-methoxy-1,11-dioxo-1,2,3,6a,8,9,9a,11-octahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-8-yl]guanosine 5'-(dihydrogen phosphate)
YT4
YT4
Name:methyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanyl-propanoate
Formula:C12 H15 N O4 S
SMILES:COC(=O)[CH](CS)NC(=O)OCc1ccccc1
InChi:InChI=1S/C12H15NO4S/c1-16-11(14)10(8-18)13-12(15)17-7-9-5-3-2-4-6-9/h2-6,10,18H,7-8H2,1H3,(H,13,15)/t10-/m0/s1
Definition date:2018-03-20
Last modified:2019-03-15
Release date:2019-03-20
Identifier:methyl (2~{R})-2-(phenylmethoxycarbonylamino)-3-sulfanyl-propanoate
HQG
HQG
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
Formula:C15 H24 N5 O17 P3
SMILES:C2(C(C(C(COP(O)(=O)OP(O)(=O)OCC1C(C(C(OP(=O)(O)O)O1)O)O)O2)O)O)n3c4c(nc3)c(ncn4)N
InChi:InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
Definition date:2018-07-16
Last modified:2019-03-15
Release date:2019-03-20
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-3,4-dihydroxy-5-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
9TO
9TO
Name:N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine
Formula:C19 H16 N6 O
SMILES:c1ncccc1c4c(c3ccnc(Nc2ccc(OC)cc2)n3)cnn4
InChi:InChI=1S/C19H16N6O/c1-26-15-6-4-14(5-7-15)23-19-21-10-8-17(24-19)16-12-22-25-18(16)13-3-2-9-20-11-13/h2-12H,1H3,(H,22,25)(H,21,23,24)
Definition date:2018-07-30
Last modified:2019-03-15
Release date:2019-03-20
Identifier:N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine
8O3
8O3
Name:(R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)piperazin-2-one
Formula:C14 H16 F3 N3 O2
SMILES:C(=O)(CC(Cc1c(cc(F)c(c1)F)F)N)N2CC(NCC2)=O
InChi:InChI=1S/C14H16F3N3O2/c15-10-6-12(17)11(16)4-8(10)3-9(18)5-14(22)20-2-1-19-13(21)7-20/h4,6,9H,1-3,5,7,18H2,(H,19,21)/t9-/m1/s1
Definition date:2017-08-22
Last modified:2019-03-15
Release date:2019-03-20
Identifier:4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-2-one
8OL
8OL
Name:(S)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butoxymethyl)piperazin-2-one
Formula:C19 H26 F3 N3 O3
SMILES:C(CC(Cc1c(cc(c(c1)F)F)F)N)(=O)N2C(C(=O)NCC2)COC(C)(C)C
InChi:InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16+/m1/s1
Definition date:2017-08-22
Last modified:2019-03-15
Release date:2019-03-20
Identifier:(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butoxymethyl)piperazin-2-one

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