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46Y
46Y
Name:4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile
Formula:C15 H22 N4 O
SMILES:N#Cc1c(cc(nc1NCCCN2CCOCC2)C)C
InChi:InChI=1S/C15H22N4O/c1-12-10-13(2)18-15(14(12)11-16)17-4-3-5-19-6-8-20-9-7-19/h10H,3-9H2,1-2H3,(H,17,18)
Definition date:2015-02-11
Last modified:2016-02-12
Release date:2016-02-17
Identifier:4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile
479
479
Name:4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide
Formula:C15 H16 N2 O2 S
SMILES:O=C(c1sccc1)CCC(=O)NC(c2cccnc2)C
InChi:InChI=1S/C15H16N2O2S/c1-11(12-4-2-8-16-10-12)17-15(19)7-6-13(18)14-5-3-9-20-14/h2-5,8-11H,6-7H2,1H3,(H,17,19)/t11-/m0/s1
Definition date:2015-02-11
Last modified:2016-02-12
Release date:2016-02-17
Identifier:4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide
47H
47H
Name:6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline
Formula:C13 H15 N O2
SMILES:O1c3c(OC1)cc2NC(C=C(c2c3)C)(C)C
InChi:InChI=1S/C13H15NO2/c1-8-6-13(2,3)14-10-5-12-11(4-9(8)10)15-7-16-12/h4-6,14H,7H2,1-3H3
Definition date:2015-02-11
Last modified:2016-02-12
Release date:2016-02-17
Identifier:6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline
47K
47K
Name:2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide
Formula:C14 H23 N3 O2
SMILES:O=C(Nc1onc(c1)C(C)C)CN2CCC(C)CC2
InChi:InChI=1S/C14H23N3O2/c1-10(2)12-8-14(19-16-12)15-13(18)9-17-6-4-11(3)5-7-17/h8,10-11H,4-7,9H2,1-3H3,(H,15,18)
Definition date:2015-02-11
Last modified:2016-02-12
Release date:2016-02-17
Identifier:2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide
E6A
E6A
Name:(2~{R},3~{R})-2-[(2~{S},3~{S})-3-bromanyl-1,4-bis(oxidanylidene)-2,3-dihydronaphthalen-2-yl]-3-oxidanyl-2,3-dihydronaphthalene-1,4-dione
Formula:C20 H13 Br O5
SMILES:O[CH]1[CH]([CH]2[CH](Br)C(=O)c3ccccc3C2=O)C(=O)c4ccccc4C1=O
InChi:InChI=1S/C20H13BrO5/c21-15-13(16(22)9-5-1-3-7-11(9)18(15)24)14-17(23)10-6-2-4-8-12(10)19(25)20(14)26/h1-8,13-15,20,26H/t13-,14+,15+,20-/m1/s1
Definition date:2015-10-20
Last modified:2016-02-12
Release date:2016-02-17
Identifier:(2~{R},3~{R})-2-[(2~{S},3~{S})-3-bromanyl-1,4-bis(oxidanylidene)-2,3-dihydronaphthalen-2-yl]-3-oxidanyl-2,3-dihydronaphthalene-1,4-dione
AZW
AZW
Name:4-{(E)-[4-(hydroxymethyl)phenyl]diazenyl}benzyl dihydrogen phosphate
Formula:C14 H15 N2 O5 P
SMILES:P(O)(OCc1ccc(cc1)N=Nc2ccc(cc2)CO)(O)=O
InChi:InChI=1S/C14H15N2O5P/c17-9-11-1-5-13(6-2-11)15-16-14-7-3-12(4-8-14)10-21-22(18,19)20/h1-8,17H,9-10H2,(H2,18,19,20)/b16-15+
Definition date:2015-12-04
Last modified:2016-02-12
Release date:2016-02-17
Identifier:4-{(E)-[4-(hydroxymethyl)phenyl]diazenyl}benzyl dihydrogen phosphate
V64
V64
Name:tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate
Formula:C29 H48 N6 O7
SMILES:O=C(OC(C)(C)C)NC1C(=O)NC(C(NC(CCC(NCCCCc2nnc(CC1)o2)=O)CO)=O)CC3CCCCC3
InChi:InChI=1S/C29H48N6O7/c1-29(2,3)42-28(40)33-21-13-15-25-35-34-24(41-25)11-7-8-16-30-23(37)14-12-20(18-36)31-27(39)22(32-26(21)38)17-19-9-5-4-6-10-19/h19-22,36H,4-18H2,1-3H3,(H,30,37)(H,31,39)(H,32,38)(H,33,40)/t20-,21-,22-/m0/s1
Definition date:2015-08-31
Last modified:2016-02-05
Release date:2016-02-10
Identifier:tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate
V66
V66
Name:tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate
Formula:C30 H50 N6 O7
SMILES:O=C(OC(C)(C)C)NC2C(=O)NC(CC1CCCCC1)C(NC(CCC(NCCCCCc3nnc(CC2)o3)=O)CO)=O
InChi:InChI=1S/C30H50N6O7/c1-30(2,3)43-29(41)34-22-14-16-26-36-35-25(42-26)12-8-5-9-17-31-24(38)15-13-21(19-37)32-28(40)23(33-27(22)39)18-20-10-6-4-7-11-20/h20-23,37H,4-19H2,1-3H3,(H,31,38)(H,32,40)(H,33,39)(H,34,41)/t21-,22-,23-/m0/s1
Definition date:2015-08-31
Last modified:2016-02-05
Release date:2016-02-10
Identifier:tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate
5SZ
5SZ
Name:6-[(1~{R})-1-[8-fluoranyl-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one
Formula:C20 H15 F N6 O2
SMILES:C[CH](N1C=Cc2ncccc2C1=O)c3nnc4n3cc(cc4F)c5onc(C)c5
InChi:InChI=1S/C20H15FN6O2/c1-11-8-17(29-25-11)13-9-15(21)19-24-23-18(27(19)10-13)12(2)26-7-5-16-14(20(26)28)4-3-6-22-16/h3-10,12H,1-2H3/t12-/m1/s1
Definition date:2015-11-25
Last modified:2016-02-05
Release date:2016-02-10
Identifier:6-[(1~{R})-1-[8-fluoranyl-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one
5T1
5T1
Name:6-[(1~{R})-1-[8-fluoranyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one
Formula:C23 H22 F N7 O3
SMILES:COCCOc1cnc2C=CN([CH](C)c3nnc4n3cc(cc4F)c5cnn(C)c5)C(=O)c2c1
InChi:InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1
Definition date:2015-11-25
Last modified:2016-02-05
Release date:2016-02-10
Identifier:6-[(1~{R})-1-[8-fluoranyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one
XNL
XNL
Name:(1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol
Formula:C19 H22 N2 O
SMILES:O[CH](Cn1c2ccccc2c3ccncc13)C4CCCCC4
InChi:InChI=1S/C19H22N2O/c22-19(14-6-2-1-3-7-14)13-21-17-9-5-4-8-15(17)16-10-11-20-12-18(16)21/h4-5,8-12,14,19,22H,1-3,6-7,13H2/t19-/m0/s1
Definition date:2015-11-19
Last modified:2016-02-05
Release date:2016-02-10
Identifier:(1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol
5Y2
5Y2
Name:~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide
Formula:C19 H19 N7 O
SMILES:CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1C
InChi:InChI=1S/C19H19N7O/c1-11-3-4-15(7-16(11)22-12(2)27)23-17-8-18(24-14-5-6-14)26-19(25-17)13(9-20)10-21-26/h3-4,7-8,10,14,24H,5-6H2,1-2H3,(H,22,27)(H,23,25)
Definition date:2016-01-03
Last modified:2016-02-05
Release date:2016-02-10
Identifier:~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide
5Y3
5Y3
Name:~{N}-[2-[2-azanylethyl(methyl)amino]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
Formula:C21 H25 N9 O
SMILES:CN(CCN)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O
InChi:InChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28)
Definition date:2016-01-03
Last modified:2016-02-05
Release date:2016-02-10
Identifier:~{N}-[2-[2-azanylethyl(methyl)amino]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
5Y4
5Y4
Name:~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethanamide
Formula:C23 H29 N9 O
SMILES:CN(C)CCN(C)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O
InChi:InChI=1S/C23H29N9O/c1-15(33)26-19-11-18(7-8-20(19)31(4)10-9-30(2)3)27-21-12-22(28-17-5-6-17)32-23(29-21)16(13-24)14-25-32/h7-8,11-12,14,17,28H,5-6,9-10H2,1-4H3,(H,26,33)(H,27,29)
Definition date:2016-01-03
Last modified:2016-02-05
Release date:2016-02-10
Identifier:~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethanamide
OTF
OTF
Name:(1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide
Formula:C20 H15 F2 N3 O2
SMILES:ONC(=O)[C]1(F)[CH]([CH]1c2ccc(cc2)c3ncc(F)cn3)c4ccccc4
InChi:InChI=1S/C20H15F2N3O2/c21-15-10-23-18(24-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)20(17,22)19(26)25-27/h1-11,16-17,27H,(H,25,26)/t16-,17-,20+/m1/s1
Definition date:2015-05-22
Last modified:2016-02-05
Release date:2016-02-10
Identifier:(1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide
LTQ
LTQ
Name:(4S)-3-{[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonyl}-N-hydroxy-1,3-thiazolidine-4-carboxamide
Formula:C16 H21 N5 O4 S2
SMILES:O=C(NO)C1CSCN1S(=O)(N2CCN(CC2)c3c(cc(cc3)C#N)C)=O
InChi:InChI=1S/C16H21N5O4S2/c1-12-8-13(9-17)2-3-14(12)19-4-6-20(7-5-19)27(24,25)21-11-26-10-15(21)16(22)18-23/h2-3,8,15,23H,4-7,10-11H2,1H3,(H,18,22)/t15-/m1/s1
Definition date:2015-08-04
Last modified:2016-02-05
Release date:2016-02-10
Identifier:(4S)-3-{[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonyl}-N-hydroxy-1,3-thiazolidine-4-carboxamide
1UC
1UC
Name:(2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid
Formula:C7 H7 N O5
SMILES:O=C(O)C(=C(/C=CC=O)C(=O)O)/N
InChi:InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1+,5-4+
Definition date:2013-06-05
Last modified:2016-02-05
Release date:2016-02-10
Identifier:(2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid
62V
62V
Name:6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine
Formula:C18 H13 Cl N2 O
SMILES:c1c(ccc(c1)Cl)C=2c4c(c3c(CN=2)onc3C)cccc4
InChi:InChI=1S/C18H13ClN2O/c1-11-17-14-4-2-3-5-15(14)18(20-10-16(17)22-21-11)12-6-8-13(19)9-7-12/h2-9H,10H2,1H3
Definition date:2016-01-18
Last modified:2016-02-05
Release date:2016-02-10
Identifier:6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine
64A
64A
Name:{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}propanedioic acid
Formula:C13 H16 N2 O7
SMILES:C1(=O)C(C)=CN(C(N1)=O)C2CCC(OC(C(=O)O)C(=O)O)C2
InChi:InChI=1S/C13H16N2O7/c1-6-5-15(13(21)14-10(6)16)7-2-3-8(4-7)22-9(11(17)18)12(19)20/h5,7-9H,2-4H2,1H3,(H,17,18)(H,19,20)(H,14,16,21)/t7-,8+/m1/s1
Definition date:2016-01-24
Last modified:2016-02-05
Release date:2016-02-10
Identifier:{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}propanedioic acid
5A6
5A6
Name:(2S)-2-amino-4-[5-(5-aminopentyl)-1,3,4-oxadiazol-2-yl]butanoic acid
Formula:C11 H20 N4 O3
SMILES:O=C(C(N)CCc1nnc(CCCCCN)o1)O
InChi:InChI=1S/C11H20N4O3/c12-7-3-1-2-4-9-14-15-10(18-9)6-5-8(13)11(16)17/h8H,1-7,12-13H2,(H,16,17)/t8-/m0/s1
Definition date:2015-08-28
Last modified:2016-02-05
Release date:2016-02-10
Identifier:(2S)-2-amino-4-[5-(5-aminopentyl)-1,3,4-oxadiazol-2-yl]butanoic acid
43Z
43Z
Name:Optactamide
Formula:C13 H15 Cl F N O3
SMILES:O=C(NCc1cccc(F)c1Cl)C2CC(O)C(O)C2
InChi:InChI=1S/C13H15ClFNO3/c14-12-7(2-1-3-9(12)15)6-16-13(19)8-4-10(17)11(18)5-8/h1-3,8,10-11,17-18H,4-6H2,(H,16,19)/t8-,10+,11-
Definition date:2015-02-03
Last modified:2016-02-05
Release date:2016-02-10
Identifier:(1r,3R,4S)-N-(2-chloro-3-fluorobenzyl)-3,4-dihydroxycyclopentanecarboxamide
50R
50R
Name:4-(4-iodophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide
Formula:C15 H11 I N2 O2 S
SMILES:c1(C(NC)=O)sc2cncc(c2c1)Oc3ccc(cc3)I
InChi:InChI=1S/C15H11IN2O2S/c1-17-15(19)13-6-11-12(7-18-8-14(11)21-13)20-10-4-2-9(16)3-5-10/h2-8H,1H3,(H,17,19)
Definition date:2015-07-08
Last modified:2016-02-05
Release date:2016-02-10
Identifier:4-(4-iodophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide
4LH
4LH
Name:N-(3-{[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]methyl}phenyl)prop-2-enamide
Formula:C26 H30 Cl N7 O2
SMILES:c3(Nc1c(OC)cc(cc1)N2CCN(C)CC2)ncc(c(n3)NCc4cc(NC(/C=C)=O)ccc4)Cl
InChi:InChI=1S/C26H30ClN7O2/c1-4-24(35)30-19-7-5-6-18(14-19)16-28-25-21(27)17-29-26(32-25)31-22-9-8-20(15-23(22)36-3)34-12-10-33(2)11-13-34/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,30,35)(H2,28,29,31,32)
Definition date:2015-04-10
Last modified:2016-02-05
Release date:2016-02-10
Identifier:N-(3-{[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]methyl}phenyl)prop-2-enamide
RSQ
RSQ
Name:5-formylcytidine 5'-(dihydrogen phosphate)
Formula:C10 H14 N3 O9 P
SMILES:P(O)(O)(OCC2C(C(C(N1C(N=C(N)C(C=O)=C1)=O)O2)O)O)=O
InChi:InChI=1S/C10H14N3O9P/c11-8-4(2-14)1-13(10(17)12-8)9-7(16)6(15)5(22-9)3-21-23(18,19)20/h1-2,5-7,9,15-16H,3H2,(H2,11,12,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1
Definition date:2010-01-25
Last modified:2016-02-04
Identifier:5-formylcytidine 5'-(dihydrogen phosphate)
5NE
5NE
Name:5-methylnaphthalene-1-carboxylic acid
Formula:C12 H10 O2
SMILES:O=C(O)c1cccc2c1cccc2C
InChi:InChI=1S/C12H10O2/c1-8-4-2-6-10-9(8)5-3-7-11(10)12(13)14/h2-7H,1H3,(H,13,14)
Definition date:2016-01-18
Last modified:2016-01-29
Release date:2016-02-03
Identifier:5-methylnaphthalene-1-carboxylic acid

223532

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