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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
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
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
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
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
6TT
6TT
Name:~{N}-[2-[[2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide
Formula:C20 H19 F3 N6 O2
SMILES:CCC(=O)Nc1ccccc1Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F
InChi:InChI=1S/C20H19F3N6O2/c1-3-17(30)27-15-6-4-5-7-16(15)28-18-14(20(21,22)23)11-25-19(29-18)26-12-8-13(31-2)10-24-9-12/h4-11H,3H2,1-2H3,(H,27,30)(H2,25,26,28,29)
Definition date:2016-06-22
Last modified:2016-07-15
Release date:2016-07-20
Identifier:~{N}-[2-[[2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide
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
6WG
6WG
Name:(2~{R})-2-phenylpiperidine-1-carbaldehyde
Formula:C12 H15 N O
SMILES:O=CN1CCCC[CH]1c2ccccc2
InChi:InChI=1S/C12H15NO/c14-10-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9H2/t12-/m1/s1
Definition date:2016-07-11
Last modified:2016-07-15
Release date:2016-07-20
Identifier:(2~{R})-2-phenylpiperidine-1-carbaldehyde
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
5L7
5L7
Name:2-methyl-3-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)phenol
Formula:C19 H21 N3 O2
SMILES:c1(cccc(c1C)O)OCc2cccnc2c3n(ncc3)C(C)C
InChi:InChI=1S/C19H21N3O2/c1-13(2)22-16(9-11-21-22)19-15(6-5-10-20-19)12-24-18-8-4-7-17(23)14(18)3/h4-11,13,23H,12H2,1-3H3
Definition date:2015-10-16
Last modified:2016-07-15
Release date:2016-07-20
Identifier:2-methyl-3-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)phenol
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
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
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
59Z
59Z
Name:{2-[(phosphonomethyl)carbamoyl]-1H-benzo[g]indol-1-yl}acetic acid
Formula:C16 H15 N2 O6 P
SMILES:C(NC(c2cc3ccc1c(cccc1)c3n2CC(O)=O)=O)P(O)(=O)O
InChi:InChI=1S/C16H15N2O6P/c19-14(20)8-18-13(16(21)17-9-25(22,23)24)7-11-6-5-10-3-1-2-4-12(10)15(11)18/h1-7H,8-9H2,(H,17,21)(H,19,20)(H2,22,23,24)
Definition date:2015-08-28
Last modified:2016-07-08
Release date:2016-07-13
Identifier:{2-[(phosphonomethyl)carbamoyl]-1H-benzo[g]indol-1-yl}acetic acid
5A7
5A7
Name:{(E)-2-[6-(acetylamino)-8-(naphthalen-1-yl)quinolin-2-yl]ethenyl}phosphonic acid
Formula:C23 H19 N2 O4 P
SMILES:O=P(O)([C@H]=[C@H]c2ccc1cc(cc(c1n2)c3cccc4ccccc34)NC(C)=O)O
InChi:InChI=1S/C23H19N2O4P/c1-15(26)24-19-13-17-9-10-18(11-12-30(27,28)29)25-23(17)22(14-19)21-8-4-6-16-5-2-3-7-20(16)21/h2-14H,1H3,(H,24,26)(H2,27,28,29)/b12-11+
Definition date:2015-08-29
Last modified:2016-07-08
Release date:2016-07-13
Identifier:{(E)-2-[6-(acetylamino)-8-(naphthalen-1-yl)quinolin-2-yl]ethenyl}phosphonic acid
4YT
4YT
Name:1-ethyl-8-methoxy-5-methyl[1,2,4]triazolo[4,3-a]quinoline
Formula:C14 H15 N3 O
SMILES:CCc1n2c(nn1)cc(c3c2cc(cc3)OC)C
InChi:InChI=1S/C14H15N3O/c1-4-13-15-16-14-7-9(2)11-6-5-10(18-3)8-12(11)17(13)14/h5-8H,4H2,1-3H3
Definition date:2015-06-26
Last modified:2016-07-08
Release date:2016-07-13
Identifier:1-ethyl-8-methoxy-5-methyl[1,2,4]triazolo[4,3-a]quinoline
66K
66K
Name:4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]oxy}phenyl)-3-(trifluoromethyl)benzamide
Formula:C32 H36 F3 N5 O3
SMILES:C1CN(C)CCN1Cc2ccc(cc2C(F)(F)F)C(Nc3ccc(C)c(c3)OC4CCN(CC4)C(=O)c5cccnc5)=O
InChi:InChI=1S/C32H36F3N5O3/c1-22-5-8-26(19-29(22)43-27-9-12-40(13-10-27)31(42)24-4-3-11-36-20-24)37-30(41)23-6-7-25(28(18-23)32(33,34)35)21-39-16-14-38(2)15-17-39/h3-8,11,18-20,27H,9-10,12-17,21H2,1-2H3,(H,37,41)
Definition date:2016-02-04
Last modified:2016-07-08
Release date:2016-07-13
Identifier:4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]oxy}phenyl)-3-(trifluoromethyl)benzamide
6J4
6J4
Name:COENZYME F420-3
Formula:C34 H43 N6 O21 P
SMILES:C(=O)(C(C)OP(O)(=O)OCC(C(C(O)CN2c1cc(O)ccc1C=C3C2=NC(NC3=O)=O)O)O)NC(C(O)=O)CCC(=O)NC(C(=O)O)CCC(NC(CCC(=O)O)C(=O)O)=O
InChi:InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,41-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H,39,50,57)/t14-,18-,19-,20-,22-,23+,27-/m0/s1
Definition date:2016-04-12
Last modified:2016-07-08
Release date:2016-07-13
Identifier:(3S,8S,13S,16S,18S,21R,22S,23S)-18,21,22,23-tetrahydroxy-24-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-16-methyl-5,10,15-trioxo-17,19-dioxa-4,9,14-triaza-18-phosphatetracosane-1,3,8,13-tetracarboxylic acid 18-oxide (non-preferred name)
6O0
6O0
Name:(1-butyl-3-methyl-1,3-dihydro-2H-imidazol-2-ylidene)(chloro)gold
Formula:C8 H14 Au Cl N2
SMILES:C=1N(CCCC)C(N(C=1)C)=[Au]Cl
InChi:InChI=1S/C8H14N2.Au.ClH/c1-3-4-5-10-7-6-9(2)8-10
Definition date:2016-05-12
Last modified:2016-07-08
Release date:2016-07-13
Identifier:(1-butyl-3-methyl-1,3-dihydro-2H-imidazol-2-ylidene)(chloro)gold

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