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6JH
6JH
Name:2-(2-phenoxypyridin-3-yl)[1,3]thiazolo[5,4-c]pyridine
Formula:C17 H11 N3 O S
SMILES:c1ccccc1Oc4c(c3nc2ccncc2s3)cccn4
InChi:InChI=1S/C17H11N3OS/c1-2-5-12(6-3-1)21-16-13(7-4-9-19-16)17-20-14-8-10-18-11-15(14)22-17/h1-11H
Definition date:2016-04-14
Last modified:2016-07-15
Release date:2016-07-20
Identifier:2-(2-phenoxypyridin-3-yl)[1,3]thiazolo[5,4-c]pyridine
6JJ
6JJ
Name:6-(2-phenoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Formula:C15 H10 N4 O S
SMILES:c1ccccc1Oc2ccccc2c4sc3n(cnn3)n4
InChi:InChI=1S/C15H10N4OS/c1-2-6-11(7-3-1)20-13-9-5-4-8-12(13)14-18-19-10-16-17-15(19)21-14/h1-10H
Definition date:2016-04-14
Last modified:2016-07-15
Release date:2016-07-20
Identifier:6-(2-phenoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CU6
CU6
Name:[CuII(biot-et-dpea)]2+
Formula:C26 H36 Cu N6 O4 S
SMILES:O.O.[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(CCc3ccccn3)CCc4ccccn4
InChi:InChI=1S/C26H36N6O2S.Cu.2H2O/c33-24(10-2-1-9-23-25-22(19-35-23)30-26(34)31-25)29-15-18-32(16-11-20-7-3-5-13-27-20)17-12-21-8-4-6-14-28-21
Definition date:2016-05-23
Last modified:2016-07-15
Release date:2016-07-20
6NW
6NW
Name:2'-O-methyl-5'-O-thiophosphonoadenosine
Formula:C11 H16 N5 O6 P S
SMILES:P(S)(=O)(OCC1OC(C(C1O)OC)n2cnc3c(N)ncnc23)O
InChi:InChI=1S/C11H16N5O6PS/c1-20-8-7(17)5(2-21-23(18,19)24)22-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H2,18,19,24)/t5-,7-,8-,11-/m1/s1
Definition date:2016-05-11
Last modified:2016-07-15
Release date:2016-07-20
Identifier:2'-O-methyl-5'-O-thiophosphonoadenosine
6OO
6OO
Name:2'-O-methyl-5'-O-thiophosphonocytidine
Formula:C10 H16 N3 O7 P S
SMILES:CO[CH]1[CH](O)[CH](CO[P](O)(S)=O)O[CH]1N2C=CC(=NC2=O)N
InChi:InChI=1S/C10H16N3O7PS/c1-18-8-7(14)5(4-19-21(16,17)22)20-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,22)/t5-,7-,8-,9-/m1/s1
Definition date:2016-05-13
Last modified:2016-07-15
Release date:2016-07-20
Identifier:[(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphinic acid
6OP
6OP
Name:1-[(5E)-5,6-dideoxy-2-O-(2-methoxyethyl)-6-phosphono-beta-D-ribo-hex-5-enofuranosyl]-5-methylpyrimidine-2,4(1H,3H)-dione
Formula:C14 H21 N2 O9 P
SMILES:P(O)(O)(=O)C=[C@H]C1C(O)C(OCCOC)C(O1)N2C=C(C(NC2=O)=O)C
InChi:InChI=1S/C14H21N2O9P/c1-8-7-16(14(19)15-12(8)18)13-11(24-5-4-23-2)10(17)9(25-13)3-6-26(20,21)22/h3,6-7,9-11,13,17H,4-5H2,1-2H3,(H,15,18,19)(H2,20,21,22)/b6-3+/t9-,10-,11-,13-/m1/s1
Definition date:2016-05-13
Last modified:2016-07-15
Release date:2016-07-20
Identifier:1-[(5E)-5,6-dideoxy-2-O-(2-methoxyethyl)-6-phosphono-beta-D-ribo-hex-5-enofuranosyl]-5-methylpyrimidine-2,4(1H,3H)-dione
6Q3
6Q3
Name:3-(2-AMINO-6-METHYL-PYRIMIDIN-4-YL)OXYPROPAN-1-OL
Formula:C8 H13 N3 O2
SMILES:Cc1cc(OCCCO)nc(N)n1
InChi:InChI=1S/C8H13N3O2/c1-6-5-7(11-8(9)10-6)13-4-2-3-12/h5,12H,2-4H2,1H3,(H2,9,10,11)
Definition date:2016-01-06
Last modified:2016-07-15
Release date:2016-07-20
Identifier:3-(2-azanyl-6-methyl-pyrimidin-4-yl)oxypropan-1-ol
6TC
6TC
Name:~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
Formula:C32 H32 N4 O3 S
SMILES:CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2c4ccc5sccc5c4)cc1
InChi:InChI=1S/C32H32N4O3S/c1-22(2)39-27-11-8-24(9-12-27)20-35(16-14-30(33)37)32(38)28-19-34-36(21-23-6-4-3-5-7-23)31(28)26-10-13-29-25(18-26)15-17-40-29/h3-13,15,17-19,22H,14,16,20-21H2,1-2H3,(H2,33,37)
Definition date:2016-06-20
Last modified:2016-07-15
Release date:2016-07-20
Identifier:~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
6U0
6U0
Name:[(2~{R},3~{S},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[1-[(2-phenyl-1~{H}-imidazol-5-yl)methyl]-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate
Formula:C17 H20 N5 O7 P
SMILES:O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)c2cn(Cc3[nH]c(nc3)c4ccccc4)nn2
InChi:InChI=1S/C17H20N5O7P/c23-14-13(9-28-30(25,26)27)29-16(15(14)24)12-8-22(21-20-12)7-11-6-18-17(19-11)10-4-2-1-3-5-10/h1-6,8,13-16,23-24H,7,9H2,(H,18,19)(H2,25,26,27)/t13-,14-,15-,16+/m1/s1
Definition date:2016-06-22
Last modified:2016-07-15
Release date:2016-07-20
Identifier:[(2~{R},3~{S},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[1-[(2-phenyl-1~{H}-imidazol-5-yl)methyl]-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate
C4Y
C4Y
Name:1-(4-aminobenzyl)-3-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}urea
Formula:C20 H24 N4 O2
SMILES:N(Cc1ccc(cc1)N)C(=O)NCC(=O)N2CCCC2c3ccccc3
InChi:InChI=1S/C20H24N4O2/c21-17-10-8-15(9-11-17)13-22-20(26)23-14-19(25)24-12-4-7-18(24)16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14,21H2,(H2,22,23,26)/t18-/m1/s1
Definition date:2015-07-02
Last modified:2016-07-15
Release date:2016-07-20
Identifier:1-(4-aminobenzyl)-3-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}urea
4NG
4NG
Name:[(3S,5S)-1,5-dihydroxy-2-oxopyrrolidin-3-yl]phosphonic acid
Formula:C4 H8 N O6 P
SMILES:C1(C(CC(N1O)O)P(O)(=O)O)=O
InChi:InChI=1S/C4H8NO6P/c6-3-1-2(12(9,10)11)4(7)5(3)8/h2-3,6,8H,1H2,(H2,9,10,11)/t2-,3-/m0/s1
Definition date:2015-04-20
Last modified:2016-07-15
Release date:2016-07-20
Identifier:[(3S,5S)-1,5-dihydroxy-2-oxopyrrolidin-3-yl]phosphonic acid
4QV
4QV
Name:5-hydroxy-1'H-1,2'-bibenzimidazol-2(3H)-one
Formula:C14 H10 N4 O2
SMILES:O=C1N(c2c(N1)cc(cc2)O)c4nc3ccccc3n4
InChi:InChI=1S/C14H10N4O2/c19-8-5-6-12-11(7-8)17-14(20)18(12)13-15-9-3-1-2-4-10(9)16-13/h1-7,19H,(H,15,16)(H,17,20)
Definition date:2015-05-13
Last modified:2016-07-15
Release date:2016-07-20
Identifier:5-hydroxy-1'H-1,2'-bibenzimidazol-2(3H)-one
4RJ
4RJ
Name:6-({4-[(Z)-{(2Z)-2-[(4-ethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene}methyl]pyridin-2-yl}amino)pyridine-3-carboxylic acid
Formula:C24 H21 N5 O3 S
SMILES:CCc4ccc(N=C1N(C(C(S1)=[C@H]c3cc(Nc2ncc(cc2)C(=O)O)ncc3)=O)C)cc4
InChi:InChI=1S/C24H21N5O3S/c1-3-15-4-7-18(8-5-15)27-24-29(2)22(30)19(33-24)12-16-10-11-25-21(13-16)28-20-9-6-17(14-26-20)23(31)32/h4-14H,3H2,1-2H3,(H,31,32)(H,25,26,28)/b19-12-,27-24-
Definition date:2015-05-15
Last modified:2016-07-15
Release date:2016-07-20
Identifier:6-({4-[(Z)-{(2Z)-2-[(4-ethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene}methyl]pyridin-2-yl}amino)pyridine-3-carboxylic acid
4RK
4RK
Name:(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-methyl-5-[(2-{[4-(1H-tetrazol-5-yl)phenyl]amino}pyridin-4-yl)methylidene]-1,3-thiazolidin-4-one
Formula:C25 H22 N8 O S
SMILES:CCc1ccc(cc1)N=C2N(C(C(S2)=[C@H]c5cc(Nc3ccc(cc3)c4nnnn4)ncc5)=O)C
InChi:InChI=1S/C25H22N8OS/c1-3-16-4-8-20(9-5-16)28-25-33(2)24(34)21(35-25)14-17-12-13-26-22(15-17)27-19-10-6-18(7-11-19)23-29-31-32-30-23/h4-15H,3H2,1-2H3,(H,26,27)(H,29,30,31,32)/b21-14-,28-25-
Definition date:2015-05-15
Last modified:2016-07-15
Release date:2016-07-20
Identifier:(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-methyl-5-[(2-{[4-(1H-tetrazol-5-yl)phenyl]amino}pyridin-4-yl)methylidene]-1,3-thiazolidin-4-one
4RM
4RM
Name:(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-(2-methoxyethyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
Formula:C20 H21 N3 O2 S
SMILES:O=C1N(CCOC)/C(SC1=[C@H]c2ccncc2)=N/c3ccc(cc3)CC
InChi:InChI=1S/C20H21N3O2S/c1-3-15-4-6-17(7-5-15)22-20-23(12-13-25-2)19(24)18(26-20)14-16-8-10-21-11-9-16/h4-11,14H,3,12-13H2,1-2H3/b18-14-,22-20-
Definition date:2015-05-15
Last modified:2016-07-15
Release date:2016-07-20
Identifier:(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-(2-methoxyethyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
4ZL
4ZL
Name:ethyl N-(benzylcarbamoyl)glycinate
Formula:C12 H16 N2 O3
SMILES:c1ccccc1CNC(NCC(=O)OCC)=O
InChi:InChI=1S/C12H16N2O3/c1-2-17-11(15)9-14-12(16)13-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,13,14,16)
Definition date:2015-07-02
Last modified:2016-07-15
Release date:2016-07-20
Identifier:ethyl N-(benzylcarbamoyl)glycinate
4ZM
4ZM
Name:ethyl N-{[3-(pyridin-4-yl)benzyl]carbamoyl}glycinate
Formula:C17 H19 N3 O3
SMILES:N(CC(OCC)=O)C(NCc1cc(ccc1)c2ccncc2)=O
InChi:InChI=1S/C17H19N3O3/c1-2-23-16(21)12-20-17(22)19-11-13-4-3-5-15(10-13)14-6-8-18-9-7-14/h3-10H,2,11-12H2,1H3,(H2,19,20,22)
Definition date:2015-07-02
Last modified:2016-07-15
Release date:2016-07-20
Identifier:ethyl N-{[3-(pyridin-4-yl)benzyl]carbamoyl}glycinate
4ZO
4ZO
Name:ethyl N-{[4-(acetylamino)benzyl]carbamoyl}glycinate
Formula:C14 H19 N3 O4
SMILES:C(=O)(C)Nc1ccc(cc1)CNC(NCC(=O)OCC)=O
InChi:InChI=1S/C14H19N3O4/c1-3-21-13(19)9-16-14(20)15-8-11-4-6-12(7-5-11)17-10(2)18/h4-7H,3,8-9H2,1-2H3,(H,17,18)(H2,15,16,20)
Definition date:2015-07-02
Last modified:2016-07-15
Release date:2016-07-20
Identifier:ethyl N-{[4-(acetylamino)benzyl]carbamoyl}glycinate
4ZP
4ZP
Name:ethyl N-{[3-(pyridin-3-yl)benzyl]carbamoyl}glycinate
Formula:C17 H19 N3 O3
SMILES:C(NC(NCC(=O)OCC)=O)c2cccc(c1cccnc1)c2
InChi:InChI=1S/C17H19N3O3/c1-2-23-16(21)12-20-17(22)19-10-13-5-3-6-14(9-13)15-7-4-8-18-11-15/h3-9,11H,2,10,12H2,1H3,(H2,19,20,22)
Definition date:2015-07-02
Last modified:2016-07-15
Release date:2016-07-20
Identifier:ethyl N-{[3-(pyridin-3-yl)benzyl]carbamoyl}glycinate
4ZT
4ZT
Name:ethyl N-[(4-aminobenzyl)carbamoyl]-L-methioninate
Formula:C15 H23 N3 O3 S
SMILES:N(C(NC(C(=O)OCC)CCSC)=O)Cc1ccc(cc1)N
InChi:InChI=1S/C15H23N3O3S/c1-3-21-14(19)13(8-9-22-2)18-15(20)17-10-11-4-6-12(16)7-5-11/h4-7,13H,3,8-10,16H2,1-2H3,(H2,17,18,20)/t13-/m0/s1
Definition date:2015-07-02
Last modified:2016-07-15
Release date:2016-07-20
Identifier:ethyl N-[(4-aminobenzyl)carbamoyl]-L-methioninate
4ZZ
4ZZ
Name:ethyl N-{[3-(3-aminopyridin-4-yl)benzyl]carbamoyl}glycinate
Formula:C17 H20 N4 O3
SMILES:c2(c1c(cncc1)N)cccc(c2)CNC(NCC(=O)OCC)=O
InChi:InChI=1S/C17H20N4O3/c1-2-24-16(22)11-21-17(23)20-9-12-4-3-5-13(8-12)14-6-7-19-10-15(14)18/h3-8,10H,2,9,11,18H2,1H3,(H2,20,21,23)
Definition date:2015-07-02
Last modified:2016-07-15
Release date:2016-07-20
Identifier:ethyl N-{[3-(3-aminopyridin-4-yl)benzyl]carbamoyl}glycinate
502
502
Name:ethyl N-{[(2-aminopyridin-4-yl)methyl]carbamoyl}glycinate
Formula:C11 H16 N4 O3
SMILES:C(NC(NCC(=O)OCC)=O)c1ccnc(c1)N
InChi:InChI=1S/C11H16N4O3/c1-2-18-10(16)7-15-11(17)14-6-8-3-4-13-9(12)5-8/h3-5H,2,6-7H2,1H3,(H2,12,13)(H2,14,15,17)
Definition date:2015-07-02
Last modified:2016-07-15
Release date:2016-07-20
Identifier:ethyl N-{[(2-aminopyridin-4-yl)methyl]carbamoyl}glycinate
50B
50B
Name:13-diphenylalkyl Berberine
Formula:C36 H34 N O4
SMILES:O1COc2c1cc5c(c2)c4c(c3c(c(OC)c(OC)cc3)c[n+]4CC5)CCCC(c6ccccc6)c7ccccc7
InChi:InChI=1S/C36H34NO4/c1-38-32-17-16-28-29(15-9-14-27(24-10-5-3-6-11-24)25-12-7-4-8-13-25)35-30-21-34-33(40-23-41-34)20-26(30)18-19-37(35)22-31(28)36(32)39-2/h3-8,10-13,16-17,20-22,27H,9,14-15,18-19,23H2,1-2H3/q+1
Definition date:2015-07-03
Last modified:2016-07-15
Release date:2016-07-20
Identifier:13-(4,4-diphenylbutyl)-9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium
EN0
EN0
Name:3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(Z)-2-fluoro-1-hydroxy-2-phosphonoethenyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
Formula:C14 H21 F N4 O11 P3 S
SMILES:Cc2ncc(C[n+]1c(c(sc1/C(O)=C(F)P(O)(O)=O)CCOP(=O)(O)OP(O)(=O)O)C)c(n2)N
InChi:InChI=1S/C14H20FN4O11P3S/c1-7-10(3-4-29-33(27,28)30-32(24,25)26)34-14(11(20)12(15)31(21,22)23)19(7)6-9-5-17-8(2)18-13(9)16/h5H,3-4,6H2,1-2H3,(H7-,16,17,18,20,21,22,23,24,25,26,27,28)/p+1
Definition date:2015-08-13
Last modified:2016-07-15
Release date:2016-07-20
Identifier:3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(Z)-2-fluoro-1-hydroxy-2-phosphonoethenyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
F2T
F2T
Name:2'-deoxy-2'-fluoro-5'-O-thiophosphonouridine
Formula:C9 H12 F N2 O7 P S
SMILES:P(S)(=O)(OCC1OC(C(C1O)F)N2C(=O)NC(=O)C=C2)O
InChi:InChI=1S/C9H12FN2O7PS/c10-6-7(14)4(3-18-20(16,17)21)19-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3H2,(H,11,13,15)(H2,16,17,21)/t4-,6-,7-,8-/m1/s1
Definition date:2016-05-13
Last modified:2016-07-15
Release date:2016-07-20
Identifier:2'-deoxy-2'-fluoro-5'-O-thiophosphonouridine

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