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VIS
VIS
Name:2-chloranyl-~{N}-(4-chloranyl-3-pyridin-2-yl-phenyl)-4-methylsulfonyl-benzamide
Formula:C19 H14 Cl2 N2 O3 S
SMILES:C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)Nc2ccc(Cl)c(c2)c3ccccn3
InChi:InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
Definition date:2016-06-03
Last modified:2016-07-15
Release date:2016-07-20
Identifier:2-chloranyl-~{N}-(4-chloranyl-3-pyridin-2-yl-phenyl)-4-methylsulfonyl-benzamide
UAN
UAN
Name:9-METHYL-2-(METHYLAMINO)-1H-PURIN-6-ONE
Formula:C7 H9 N5 O
SMILES:CNC1=Nc2n(C)cnc2C(=O)N1
InChi:InChI=1S/C7H9N5O/c1-8-7-10-5-4(6(13)11-7)9-3-12(5)2/h3H,1-2H3,(H2,8,10,11,13)
Definition date:2016-01-06
Last modified:2016-07-15
Release date:2016-07-20
Identifier:9-methyl-2-(methylamino)-1H-purin-6-one
LSH
LSH
Name:[(1R,5R,7R,8S)-7-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-8-oxidanyl-3,3-bis(oxidanylidene)-6-oxa-3$l^{6}-thia-2-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate
Formula:C11 H16 N3 O10 P S
SMILES:CC1=CN([CH]2O[C]3(CO[P](O)(O)=O)C[S](=O)(=O)N[CH]2[CH]3O)C(=O)NC1=O
InChi:InChI=1S/C11H16N3O10PS/c1-5-2-14(10(17)12-8(5)16)9-6-7(15)11(24-9,3-23-25(18,19)20)4-26(21,22)13-6/h2,6-7,9,13,15H,3-4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7+,9-,11+/m1/s1
Definition date:2015-08-05
Last modified:2016-07-15
Release date:2016-07-20
Identifier:[(1R,5R,7R,8S)-7-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-8-oxidanyl-3,3-bis(oxidanylidene)-6-oxa-3$l^{6}-thia-2-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate
M8D
M8D
Name:5-[[3-(aminomethyl)phenyl]methyl]-3-pentyl-quinolin-2-amine
Formula:C22 H27 N3
SMILES:CCCCCc1cc2c(Cc3cccc(CN)c3)cccc2nc1N
InChi:InChI=1S/C22H27N3/c1-2-3-4-9-19-14-20-18(10-6-11-21(20)25-22(19)24)13-16-7-5-8-17(12-16)15-23/h5-8,10-12,14H,2-4,9,13,15,23H2,1H3,(H2,24,25)
Definition date:2015-07-07
Last modified:2016-07-15
Release date:2016-07-20
Identifier:5-[[3-(aminomethyl)phenyl]methyl]-3-pentyl-quinolin-2-amine
LST
LST
Name:[(1R,5R,7R,8S)-2-methyl-7-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-8-oxidanyl-3,3-bis(oxidanylidene)-6-oxa-3$l^{6}-thia-2-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate
Formula:C12 H18 N3 O10 P S
SMILES:CN1[CH]2[CH](O)[C](CO[P](O)(O)=O)(C[S]1(=O)=O)O[CH]2N3C=C(C)C(=O)NC3=O
InChi:InChI=1S/C12H18N3O10PS/c1-6-3-15(11(18)13-9(6)17)10-7-8(16)12(25-10,4-24-26(19,20)21)5-27(22,23)14(7)2/h3,7-8,10,16H,4-5H2,1-2H3,(H,13,17,18)(H2,19,20,21)/t7-,8+,10-,12+/m1/s1
Definition date:2015-08-07
Last modified:2016-07-15
Release date:2016-07-20
Identifier:[(1R,5R,7R,8S)-2-methyl-7-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-8-oxidanyl-3,3-bis(oxidanylidene)-6-oxa-3$l^{6}-thia-2-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate
SI4
SI4
Name:[CuII(biot-pr-dpea)]2+
Formula:C27 H38 Cu N6 O2 S
SMILES:[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCN(CCc3ccccn3)CCc4ccccn4
InChi:InChI=1S/C27H38N6O2S.Cu/c34-25(11-2-1-10-24-26-23(20-36-24)31-27(35)32-26)30-16-7-17-33(18-12-21-8-3-5-14-28-21)19-13-22-9-4-6-15-29-22
Definition date:2016-05-26
Last modified:2016-07-15
Release date:2016-07-20
SI9
SI9
Name:[CuII(biot-bu-dpea)]2+
Formula:C28 H40 Cu N6 O2 S
SMILES:[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCCN(CCc3ccccn3)CCc4ccccn4
InChi:InChI=1S/C28H40N6O2S.Cu/c35-26(12-2-1-11-25-27-24(21-37-25)32-28(36)33-27)31-17-7-8-18-34(19-13-22-9-3-5-15-29-22)20-14-23-10-4-6-16-30-23
Definition date:2016-05-26
Last modified:2016-07-15
Release date:2016-07-20
M4D
M4D
Name:5-(4-azanylbutyl)-3-pentyl-quinolin-2-amine
Formula:C18 H27 N3
SMILES:CCCCCc1cc2c(CCCCN)cccc2nc1N
InChi:InChI=1S/C18H27N3/c1-2-3-4-9-15-13-16-14(8-5-6-12-19)10-7-11-17(16)21-18(15)20/h7,10-11,13H,2-6,8-9,12,19H2,1H3,(H2,20,21)
Definition date:2015-07-07
Last modified:2016-07-15
Release date:2016-07-20
Identifier:5-(4-azanylbutyl)-3-pentyl-quinolin-2-amine
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
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
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
1KL
1KL
Name:methyl (2Z)-(3-{4-[(4-tert-butylphenyl)carbamoyl]phenyl}-4-oxo-1,3-thiazolidin-2-ylidene)(cyano)acetate
Formula:C24 H23 N3 O4 S
SMILES:C(C(=O)OC)(C#N)=C1SCC(N1c2ccc(cc2)C(Nc3ccc(cc3)C(C)(C)C)=O)=O
InChi:InChI=1S/C24H23N3O4S/c1-24(2,3)16-7-9-17(10-8-16)26-21(29)15-5-11-18(12-6-15)27-20(28)14-32-22(27)19(13-25)23(30)31-4/h5-12H,14H2,1-4H3,(H,26,29)/b22-19-
Definition date:2016-01-15
Last modified:2016-07-15
Release date:2016-07-20
Identifier:methyl (2Z)-(3-{4-[(4-tert-butylphenyl)carbamoyl]phenyl}-4-oxo-1,3-thiazolidin-2-ylidene)(cyano)acetate
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
H6Y
H6Y
Name:8-OXO-ADENOSINE-5'-TRIPHOSPHATE
Formula:C10 H16 N5 O14 P3
SMILES:Nc1ncnc2N([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)C(=O)Nc12
InChi:InChI=1S/C10H16N5O14P3/c11-7-4-8(13-2-12-7)15(10(18)14-4)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,14,18)(H,22,23)(H,24,25)(H2,11,12,13)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
Definition date:2016-01-06
Last modified:2016-07-15
Release date:2016-07-20
Identifier:[[(2R,3S,4R,5R)-5-(6-azanyl-8-oxidanylidene-7H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
46E
46E
Name:(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate
Formula:C33 H66 N O8 P
SMILES:O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCC
InChi:InChI=1S/C33H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,37,38)/t31-/m1/s1
Definition date:2015-02-10
Last modified:2016-07-15
Release date:2016-07-20
Identifier:(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate
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

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數據於2024-11-13公開中

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