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DV3
DV3
Name:1,4-anhydro-2-deoxy-5-O-thiophosphono-D-erythro-pentitol
Formula:C5 H11 O5 P S
SMILES:O(P(S)(O)=O)CC1OCCC1O
InChi:InChI=1S/C5H11O5PS/c6-4-1-2-9-5(4)3-10-11(7,8)12/h4-6H,1-3H2,(H2,7,8,12)/t4-,5+/m0/s1
Definition date:2017-11-22
Last modified:2018-08-10
Release date:2018-08-15
Identifier:1,4-anhydro-2-deoxy-5-O-thiophosphono-D-erythro-pentitol
EMW
EMW
Name:(3~{S})-4-(6-azanyl-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl)-~{N}-(4-methoxy-2-methyl-phenyl)-3-methyl-piperazine-1-carboxamide
Formula:C20 H26 N8 O2
SMILES:COc1ccc(NC(=O)N2CCN([CH](C)C2)c3nc(N)nc4n(C)ncc34)c(C)c1
InChi:InChI=1S/C20H26N8O2/c1-12-9-14(30-4)5-6-16(12)23-20(29)27-7-8-28(13(2)11-27)18-15-10-22-26(3)17(15)24-19(21)25-18/h5-6,9-10,13H,7-8,11H2,1-4H3,(H,23,29)(H2,21,24,25)/t13-/m0/s1
Definition date:2018-03-29
Last modified:2018-08-10
Release date:2018-08-15
Identifier:(3~{S})-4-(6-azanyl-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl)-~{N}-(4-methoxy-2-methyl-phenyl)-3-methyl-piperazine-1-carboxamide
EOG
EOG
Name:1-(2-chlorophenyl)-N,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
Formula:C18 H14 Cl N5 O
SMILES:c31ccc(cc1n4c(c2c(cccc2)Cl)nnc4c(n3)C)C(NC)=O
InChi:InChI=1S/C18H14ClN5O/c1-10-16-22-23-17(12-5-3-4-6-13(12)19)24(16)15-9-11(18(25)20-2)7-8-14(15)21-10/h3-9H,1-2H3,(H,20,25)
Definition date:2018-01-24
Last modified:2018-08-10
Release date:2018-08-15
Identifier:1-(2-chlorophenyl)-N,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
EOJ
EOJ
Name:1-(2-chlorophenyl)-4-methyl-N-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
Formula:C27 H26 Cl N5 O
SMILES:C1C3(CC2CC(CC1C2)C3)NC(c4cc7c(cc4)nc(c6nnc(c5ccccc5Cl)n67)C)=O
InChi:InChI=1S/C27H26ClN5O/c1-15-24-31-32-25(20-4-2-3-5-21(20)28)33(24)23-11-19(6-7-22(23)29-15)26(34)30-27-12-16-8-17(13-27)10-18(9-16)14-27/h2-7,11,16-18H,8-10,12-14H2,1H3,(H,30,34)/t16-,17+,18-,27-
Definition date:2018-01-24
Last modified:2018-08-10
Release date:2018-08-15
Identifier:1-(2-chlorophenyl)-4-methyl-N-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
EOS
EOS
Name:1-[2-chloro-5-(2-methylpropoxy)phenyl]-N,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
Formula:C22 H22 Cl N5 O2
SMILES:c2c(ccc3nc(C)c4nnc(c1c(ccc(c1)OCC(C)C)Cl)n4c23)C(NC)=O
InChi:InChI=1S/C22H22ClN5O2/c1-12(2)11-30-15-6-7-17(23)16(10-15)21-27-26-20-13(3)25-18-8-5-14(22(29)24-4)9-19(18)28(20)21/h5-10,12H,11H2,1-4H3,(H,24,29)
Definition date:2018-01-24
Last modified:2018-08-10
Release date:2018-08-15
Identifier:1-[2-chloro-5-(2-methylpropoxy)phenyl]-N,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
EOY
EOY
Name:1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-N-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
Formula:C31 H34 Cl N5 O2
SMILES:c2c(ccc3nc(C)c4nnc(c1c(ccc(c1)OCC(C)C)Cl)n4c23)C(NC76CC5CC(CC(C5)C6)C7)=O
InChi:InChI=1S/C31H34ClN5O2/c1-17(2)16-39-23-5-6-25(32)24(12-23)29-36-35-28-18(3)33-26-7-4-22(11-27(26)37(28)29)30(38)34-31-13-19-8-20(14-31)10-21(9-19)15-31/h4-7,11-12,17,19-21H,8-10,13-16H2,1-3H3,(H,34,38)/t19-,20+,21-,31-
Definition date:2018-01-24
Last modified:2018-08-10
Release date:2018-08-15
Identifier:1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-N-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
EP7
EP7
Name:1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
Formula:C22 H22 Cl N5 O2
SMILES:c2c(ccc3nc(C)c4nnc(c1c(Cl)ccc(c1)OC)n4c23)C(NCC(C)C)=O
InChi:InChI=1S/C22H22ClN5O2/c1-12(2)11-24-22(29)14-5-8-18-19(9-14)28-20(13(3)25-18)26-27-21(28)16-10-15(30-4)6-7-17(16)23/h5-10,12H,11H2,1-4H3,(H,24,29)
Definition date:2018-01-24
Last modified:2018-08-10
Release date:2018-08-15
Identifier:1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
EPV
EPV
Name:1-(5-tert-butoxy-2-chlorophenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
Formula:C25 H28 Cl N5 O2
SMILES:c1c(ccc2nc(C)c3nnc(n3c12)c4cc(ccc4Cl)OC(C)(C)C)C(NCC(C)C)=O
InChi:InChI=1S/C25H28ClN5O2/c1-14(2)13-27-24(32)16-7-10-20-21(11-16)31-22(15(3)28-20)29-30-23(31)18-12-17(8-9-19(18)26)33-25(4,5)6/h7-12,14H,13H2,1-6H3,(H,27,32)
Definition date:2018-01-24
Last modified:2018-08-10
Release date:2018-08-15
Identifier:1-(5-tert-butoxy-2-chlorophenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
F8W
F8W
Name:4-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-2-[2-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-4-oxidanylidene-butanoic acid
Formula:C34 H50 N6 O11
SMILES:OC(=O)C(O)(CC(=O)NCCCCNCCCNC(=O)c1ccc(O)c(O)c1)CC(=O)NCCCCNCCCNC(=O)c2ccc(O)c(O)c2
InChi:InChI=1S/C34H50N6O11/c41-25-9-7-23(19-27(25)43)31(47)39-17-5-13-35-11-1-3-15-37-29(45)21-34(51,33(49)50)22-30(46)38-16-4-2-12-36-14-6-18-40-32(48)24-8-10-26(42)28(44)20-24/h7-10,19-20,35-36,41-44,51H,1-6,11-18,21-22H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,49,50)
Definition date:2018-06-10
Last modified:2018-08-10
Release date:2018-08-15
Identifier:4-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-2-[2-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-4-oxidanylidene-butanoic acid
FF2
FF2
Name:4-chloranyl-~{N}-oxidanyl-1-benzothiophene-2-carboxamide
Formula:C9 H6 Cl N O2 S
SMILES:ONC(=O)c1sc2cccc(Cl)c2c1
InChi:InChI=1S/C9H6ClNO2S/c10-6-2-1-3-7-5(6)4-8(14-7)9(12)11-13/h1-4,13H,(H,11,12)
Definition date:2018-06-26
Last modified:2018-08-10
Release date:2018-08-15
Identifier:4-chloranyl-~{N}-oxidanyl-1-benzothiophene-2-carboxamide
FG8
FG8
Name:(~{E})-3-[2-(4-chlorophenyl)sulfanylphenyl]-~{N}-oxidanyl-prop-2-enamide
Formula:C15 H12 Cl N O2 S
SMILES:ONC(=O)C=Cc1ccccc1Sc2ccc(Cl)cc2
InChi:InChI=1S/C15H12ClNO2S/c16-12-6-8-13(9-7-12)20-14-4-2-1-3-11(14)5-10-15(18)17-19/h1-10,19H,(H,17,18)/b10-5+
Definition date:2018-06-27
Last modified:2018-08-10
Release date:2018-08-15
Identifier:(~{E})-3-[2-(4-chlorophenyl)sulfanylphenyl]-~{N}-oxidanyl-prop-2-enamide
FGN
FGN
Name:(~{E})-3-[2-[[2,6-bis(chloranyl)phenyl]methoxy]phenyl]-~{N}-oxidanyl-prop-2-enamide
Formula:C16 H13 Cl2 N O3
SMILES:ONC(=O)C=Cc1ccccc1OCc2c(Cl)cccc2Cl
InChi:InChI=1S/C16H13Cl2NO3/c17-13-5-3-6-14(18)12(13)10-22-15-7-2-1-4-11(15)8-9-16(20)19-21/h1-9,21H,10H2,(H,19,20)/b9-8+
Definition date:2018-06-28
Last modified:2018-08-10
Release date:2018-08-15
Identifier:(~{E})-3-[2-[[2,6-bis(chloranyl)phenyl]methoxy]phenyl]-~{N}-oxidanyl-prop-2-enamide
FHY
FHY
Name:(2S,4aR,6R,7S,8R,8aS)-7-(acetylamino)-6-({2-(acetylamino)-3-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-4,6-O-[(1S)-1-carboxylic acidethylidene]-2-deoxy-beta-D-mannopyranosyl}oxy)-8-{[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy}-2-methylhexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid
Formula:C20 H32 N2 O13
SMILES:CC(=O)NC2C(OC)OC1COC(OC1C2OC3OC(CO)C(C(C3NC(C)=O)O)O)(C)C(O)=O
InChi:InChI=1S/C20H32N2O13/c1-7(24)21-11-14(27)13(26)9(5-23)32-18(11)34-16-12(22-8(2)25)17(30-4)33-10-6-31-20(3,19(28)29)35-15(10)16/h9-18,23,26-27H,5-6H2,1-4H3,(H,21,24)(H,22,25)(H,28,29)/t9-,10-,11-,12+,13-,14-,15-,16-,17-,18+,20+/m1/s1
Definition date:2018-04-02
Last modified:2018-08-10
Release date:2018-08-15
Identifier:(2S,4aR,6R,7S,8R,8aS)-7-(acetylamino)-6-({2-(acetylamino)-3-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-4,6-O-[(1S)-1-carboxylic acidethylidene]-2-deoxy-beta-D-mannopyranosyl}oxy)-8-{[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy}-2-methylhexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid
D5W
D5W
Name:(2~{S},3~{S})-2-[[(2~{S})-2-[3,5-bis(chloranyl)phenyl]-2-(dimethylamino)ethanoyl]amino]-~{N}-[[2-(iminomethyl)pyrimidin-4-yl]methyl]-3-methyl-pentanamide
Formula:C22 H28 Cl2 N6 O2
SMILES:CC[CH](C)[CH](NC(=O)[CH](N(C)C)c1cc(Cl)cc(Cl)c1)C(=O)NCc2ccnc(C=N)n2
InChi:InChI=1S/C22H28Cl2N6O2/c1-5-13(2)19(21(31)27-12-17-6-7-26-18(11-25)28-17)29-22(32)20(30(3)4)14-8-15(23)10-16(24)9-14/h6-11,13,19-20,25H,5,12H2,1-4H3,(H,27,31)(H,29,32)/b25-11-/t13-,19-,20-/m0/s1
Definition date:2017-12-26
Last modified:2018-08-10
Release date:2018-08-15
Identifier:(2~{S},3~{S})-2-[[(2~{S})-2-[3,5-bis(chloranyl)phenyl]-2-(dimethylamino)ethanoyl]amino]-~{N}-[[2-(iminomethyl)pyrimidin-4-yl]methyl]-3-methyl-pentanamide
FN8
FN8
Name:(~{Z})-5-[(1~{S},2~{S})-2-acetamido-1-oxidanyl-5-[oxidanyl(propanoyl)amino]pentoxy]-~{N},3-dimethyl-~{N}-oxidanyl-pent-2-enamide
Formula:C17 H31 N3 O7
SMILES:CCC(=O)N(O)CCC[CH](NC(C)=O)[CH](O)OCCC(C)=CC(=O)N(C)O
InChi:InChI=1S/C17H31N3O7/c1-5-15(22)20(26)9-6-7-14(18-13(3)21)17(24)27-10-8-12(2)11-16(23)19(4)25/h11,14,17,24-26H,5-10H2,1-4H3,(H,18,21)/b12-11-/t14-,17-/m0/s1
Definition date:2018-07-20
Last modified:2018-08-10
Release date:2018-08-15
Identifier:(~{Z})-5-[(1~{S},2~{S})-2-acetamido-1-oxidanyl-5-[oxidanyl(propanoyl)amino]pentoxy]-~{N},3-dimethyl-~{N}-oxidanyl-pent-2-enamide
FTJ
FTJ
Name:(2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid
Formula:C17 H13 Cl N2 O4
SMILES:OC(=O)C(Oc3ccc(Oc2nc1c(cc(cc1)Cl)nc2)cc3)C
InChi:InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)/t10-/m1/s1
Definition date:2018-04-17
Last modified:2018-08-10
Release date:2018-08-15
Identifier:(2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid
FTV
FTV
Name:(2R)-2-(2,4-dichlorophenoxy)propanoic acid
Formula:C9 H8 Cl2 O3
SMILES:Clc1c(ccc(c1)Cl)OC(C)C(O)=O
InChi:InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/t5-/m1/s1
Definition date:2018-04-17
Last modified:2018-08-10
Release date:2018-08-15
Identifier:(2R)-2-(2,4-dichlorophenoxy)propanoic acid
TX7
TX7
Name:2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-bromobenzoate
Formula:C21 H13 Br3 N2 O5
SMILES:O=[N+]([O-])c1c(cccc1)C(NCc2c(c(cc(c2)Br)Br)OC(c3ccc(Br)cc3)=O)=O
InChi:InChI=1S/C21H13Br3N2O5/c22-14-7-5-12(6-8-14)21(28)31-19-13(9-15(23)10-17(19)24)11-25-20(27)16-3-1-2-4-18(16)26(29)30/h1-10H,11H2,(H,25,27)
Definition date:2018-04-23
Last modified:2018-08-03
Release date:2018-08-08
Identifier:2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-bromobenzoate
ZUI
ZUI
Name:1-[1-[[5-(3-chloranylphenoxy)pyridin-3-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione
Formula:C22 H23 Cl N4 O3
SMILES:CC1=CN(C2CCN(CC2)Cc3cncc(Oc4cccc(Cl)c4)c3)C(=O)NC1=O
InChi:InChI=1S/C22H23ClN4O3/c1-15-13-27(22(29)25-21(15)28)18-5-7-26(8-6-18)14-16-9-20(12-24-11-16)30-19-4-2-3-17(23)10-19/h2-4,9-13,18H,5-8,14H2,1H3,(H,25,28,29)
Definition date:2017-04-25
Last modified:2018-08-03
Release date:2018-08-08
Identifier:1-[1-[[5-(3-chloranylphenoxy)pyridin-3-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione
ZW2
ZW2
Name:6-benzyl-3-hydroxythieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
Formula:C13 H10 N2 O3 S
SMILES:C1(=O)N(C(=O)Nc2c1cc(s2)Cc3ccccc3)O
InChi:InChI=1S/C13H10N2O3S/c16-12-10-7-9(6-8-4-2-1-3-5-8)19-11(10)14-13(17)15(12)18/h1-5,7,18H,6H2,(H,14,17)
Definition date:2017-08-16
Last modified:2018-08-03
Release date:2018-08-08
Identifier:6-benzyl-3-hydroxythieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
HDO
HDO
Name:1-hydroxydodecan-4-one
Formula:C12 H24 O2
SMILES:C(CCC(CCCCCCCC)=O)O
InChi:InChI=1S/C12H24O2/c1-2-3-4-5-6-7-9-12(14)10-8-11-13/h13H,2-11H2,1H3
Definition date:2017-09-05
Last modified:2018-08-03
Release date:2018-08-08
Identifier:1-hydroxydodecan-4-one
HHY
HHY
Name:3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid
Formula:C11 H10 N2 O3
SMILES:OC(=O)CCc1nnc(o1)c2ccccc2
InChi:InChI=1S/C11H10N2O3/c14-10(15)7-6-9-12-13-11(16-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)
Definition date:2018-07-02
Last modified:2018-08-03
Release date:2018-08-08
Identifier:3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid
HTV
HTV
Name:1-O-{6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid
Formula:C25 H24 Cl N O9
SMILES:c4c(ccc(c1cc2c(cc1Cl)ncc2C(=O)OC3C(C(O)C(C(O3)C(O)=O)O)O)c4)C5(CCC5)O
InChi:InChI=1S/C25H24ClNO9/c26-16-9-17-14(8-13(16)11-2-4-12(5-3-11)25(34)6-1-7-25)15(10-27-17)23(33)36-24-20(30)18(28)19(29)21(35-24)22(31)32/h2-5,8-10,18-21,24,27-30,34H,1,6-7H2,(H,31,32)/t18-,19-,20+,21-,24-/m0/s1
Definition date:2018-07-19
Last modified:2018-08-03
Release date:2018-08-08
Identifier:1-O-{6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid
HU7
HU7
Name:1-O-{6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid
Formula:C23 H24 Cl N3 O9
SMILES:n2c4cc(c(c1c(nc(cc1)N(C)C)OC)cc4c(c2)C(=O)OC3C(C(O)C(C(O3)C(=O)O)O)O)Cl
InChi:InChI=1S/C23H24ClN3O9/c1-27(2)15-5-4-9(20(26-15)34-3)10-6-11-12(8-25-14(11)7-13(10)24)22(33)36-23-18(30)16(28)17(29)19(35-23)21(31)32/h4-8,16-19,23,25,28-30H,1-3H3,(H,31,32)/t16-,17-,18+,19-,23-/m0/s1
Definition date:2018-07-19
Last modified:2018-08-03
Release date:2018-08-08
Identifier:1-O-{6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid
HUG
HUG
Name:1-O-(4,6-difluoro-5-{4-[(2S)-oxan-2-yl]phenyl}-1H-indole-3-carbonyl)-beta-D-glucopyranuronic acid
Formula:C26 H25 F2 N O9
SMILES:c4c(ccc(c3c(cc1c(c(cn1)C(=O)OC2C(C(O)C(C(O2)C(=O)O)O)O)c3F)F)c4)C5OCCCC5
InChi:InChI=1S/C26H25F2NO9/c27-14-9-15-18(19(28)17(14)12-6-4-11(5-7-12)16-3-1-2-8-36-16)13(10-29-15)25(35)38-26-22(32)20(30)21(31)23(37-26)24(33)34/h4-7,9-10,16,20-23,26,29-32H,1-3,8H2,(H,33,34)/t16-,20-,21-,22+,23-,26-/m0/s1
Definition date:2018-07-19
Last modified:2018-08-03
Release date:2018-08-08
Identifier:1-O-(4,6-difluoro-5-{4-[(2S)-oxan-2-yl]phenyl}-1H-indole-3-carbonyl)-beta-D-glucopyranuronic acid

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