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JMH
JMH
Name:3-Methylcytidine- 5'-monophosphate
Formula:C10 H16 N3 O8 P
SMILES:CN1C(=N)C=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C1=O
InChi:InChI=1S/C10H16N3O8P/c1-12-6(11)2-3-13(10(12)16)9-8(15)7(14)5(21-9)4-20-22(17,18)19/h2-3,5,7-9,11,14-15H,4H2,1H3,(H2,17,18,19)/b11-6-/t5-,7-,8-,9-/m1/s1
Definition date:2019-03-12
Last modified:2019-04-19
Release date:2019-04-24
Identifier:[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylidene-3-methyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
JSA
JSA
Name:5'-O-{[(1R)-1-hydroxydodecyl]sulfamoyl}adenosine
Formula:C22 H38 N6 O7 S
SMILES:c23n(C1OC(COS(NC(CCCCCCCCCCC)O)(=O)=O)C(C1O)O)cnc2c(ncn3)N
InChi:InChI=1S/C22H38N6O7S/c1-2-3-4-5-6-7-8-9-10-11-16(29)27-36(32,33)34-12-15-18(30)19(31)22(35-15)28-14-26-17-20(23)24-13-25-21(17)28/h13-16,18-19,22,27,29-31H,2-12H2,1H3,(H2,23,24,25)/t15-,16-,18-,19-,22-/m1/s1
Definition date:2018-05-11
Last modified:2019-04-19
Release date:2019-04-24
Identifier:5'-O-{[(1R)-1-hydroxydodecyl]sulfamoyl}adenosine
JWN
JWN
Name:4-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxidanylidene-propan-2-yl]-~{N}-(6-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)benzamide
Formula:C28 H30 N6 O2
SMILES:CN1CCN(CC1)C(=O)C(C)(C)c2ccc(cc2)C(=O)Nc3cn4cc(ccc4n3)c5ccncc5
InChi:InChI=1S/C28H30N6O2/c1-28(2,27(36)33-16-14-32(3)15-17-33)23-7-4-21(5-8-23)26(35)31-24-19-34-18-22(6-9-25(34)30-24)20-10-12-29-13-11-20/h4-13,18-19H,14-17H2,1-3H3,(H,31,35)
Definition date:2019-04-05
Last modified:2019-04-19
Release date:2019-04-24
Identifier:4-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxidanylidene-propan-2-yl]-~{N}-(6-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)benzamide
H9H
H9H
Name:1-azanyl-~{N}-[(1~{R},2~{R})-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]cyclohexane-1-carboxamide
Formula:C28 H35 N5 O3 S
SMILES:CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[CH]4C[C]4(NC(=O)C5(N)CCCCC5)C#N
InChi:InChI=1S/C28H35N5O3S/c1-32-15-17-33(18-16-32)37(35,36)24-11-9-22(10-12-24)21-5-7-23(8-6-21)25-19-28(25,20-29)31-26(34)27(30)13-3-2-4-14-27/h5-12,25H,2-4,13-19,30H2,1H3,(H,31,34)/t25-,28+/m1/s1
Definition date:2018-12-03
Last modified:2019-04-19
Release date:2019-04-24
Identifier:1-azanyl-~{N}-[(1~{R},2~{R})-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]cyclohexane-1-carboxamide
HB8
HB8
Name:[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
Formula:C13 H17 B N O5 S
SMILES:CC(C)(C)OC(=O)Nc1cccc2cc(sc12)[B-](O)(O)O
InChi:InChI=1S/C13H17BNO5S/c1-13(2,3)20-12(16)15-9-6-4-5-8-7-10(14(17,18)19)21-11(8)9/h4-7,17-19H,1-3H3,(H,15,16)/q-1
Definition date:2018-12-04
Last modified:2019-04-19
Release date:2019-04-24
Identifier:[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
HCH
HCH
Name:(7-carboxy-1-benzothiophen-2-yl)-tris(oxidanyl)boranuide
Formula:C9 H8 B O5 S
SMILES:OC(=O)c1cccc2cc(sc12)[B-](O)(O)O
InChi:InChI=1S/C9H8BO5S/c11-9(12)6-3-1-2-5-4-7(10(13,14)15)16-8(5)6/h1-4,13-15H,(H,11,12)/q-1
Definition date:2018-12-03
Last modified:2019-04-19
Release date:2019-04-24
Identifier:(7-carboxy-1-benzothiophen-2-yl)-tris(oxidanyl)boranuide
HCQ
HCQ
Name:[5-(aminomethyl)-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
Formula:C9 H11 B N O3 S
SMILES:NCc1ccc2sc(cc2c1)[B-](O)(O)O
InChi:InChI=1S/C9H11BNO3S/c11-5-6-1-2-8-7(3-6)4-9(15-8)10(12,13)14/h1-4,12-14H,5,11H2/q-1
Definition date:2018-12-03
Last modified:2019-04-19
Release date:2019-04-24
Identifier:[5-(aminomethyl)-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
EP8
EP8
Name:5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid
Formula:C21 H19 N3 O3
SMILES:OC(=O)c1cnn(c2ccccc2)c1OCCCc3c[nH]c4ccccc34
InChi:InChI=1S/C21H19N3O3/c25-21(26)18-14-23-24(16-8-2-1-3-9-16)20(18)27-12-6-7-15-13-22-19-11-5-4-10-17(15)19/h1-5,8-11,13-14,22H,6-7,12H2,(H,25,26)
Definition date:2018-04-06
Last modified:2019-04-19
Release date:2019-04-24
Identifier:5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid
EQ5
EQ5
Name:3-indol-1-ylpropanoic acid
Formula:C11 H11 N O2
SMILES:OC(=O)CCn1ccc2ccccc12
InChi:InChI=1S/C11H11NO2/c13-11(14)6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,6,8H2,(H,13,14)
Definition date:2018-04-09
Last modified:2019-04-19
Release date:2019-04-24
Identifier:3-indol-1-ylpropanoic acid
EQQ
EQQ
Name:Ruthenium (bis-(tetraazaphenanthrene)) (11,12-dicyano-dipyridophenazine)
Formula:C40 H20 N14 Ru
SMILES:[Ru].N#Cc1cc2nc3c4cccnc4c5ncccc5c3nc2cc1C#N.c6cnc7c(ccc8nccnc78)n6.c9cnc%10c(ccc%11nccnc%10%11)n9
InChi:InChI=1S/C20H8N6.2C10H6N4.Ru/c21-9-11-7-15-16(8-12(11)10-22)26-20-14-4-2-6-24-18(14)17-13(19(20)25-15)3-1-5-23-17
Definition date:2018-04-10
Last modified:2019-04-19
Release date:2019-04-24
EU5
EU5
Name:(2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide
Formula:C26 H36 Cl N7 O4 S
SMILES:NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH](CCCNC(N)=N)N[S](=O)(=O)Cc3ccccc3
InChi:InChI=1S/C26H36ClN7O4S/c27-21-11-10-19(15-28)20(14-21)16-32-24(35)23-9-5-13-34(23)25(36)22(8-4-12-31-26(29)30)33-39(37,38)17-18-6-2-1-3-7-18/h1-3,6-7,10-11,14,22-23,33H,4-5,8-9,12-13,15-17,28H2,(H,32,35)(H4,29,30,31)/t22-,23-/m0/s1
Definition date:2018-04-16
Last modified:2019-04-19
Release date:2019-04-24
Identifier:(2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide
CHL
CHL
Name:CHLOROPHYLL B
Formula:C55 H70 Mg N4 O6
SMILES:CCC1=C(C=O)C2=Cc3n4c(C=C5[CH](C)[CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C6=[N+]5[Mg]47[N]8C(=CC1=[N+]27)C(=C9C(=O)[CH](C(=O)OC)C6=C89)C)c(C)c3C=C
InChi:InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42
Definition date:1999-07-08
Last modified:2019-04-16
04U
04U
Name:azanylidene-[(3S,5S)-5-carboxypyrrolidin-3-yl]imino-azanium
Formula:C5 H9 N4 O2
SMILES:O=C(O)C1NCC(/N=[N+]=[N@H])C1
InChi:InChI=1S/C5H8N4O2/c6-9-8-3-1-4(5(10)11)7-2-3/h3-4,6-7H,1-2H2/p+1/t3-,4-/m0/s1
Definition date:2012-10-02
Last modified:2019-04-14
Release date:2013-03-13
Identifier:(4S)-4-triaza-1,2-dien-2-ium-1-yl-L-proline
04V
04V
Name:(2S)-pyrrolidine-2-carboximidic acid
Formula:C5 H10 N2 O
SMILES:[N@H]=C(O)C1NCCC1
InChi:InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1
Definition date:2012-10-02
Last modified:2019-04-14
Release date:2013-03-13
Identifier:(2S)-pyrrolidine-2-carboximidic acid
YKG
YKG
Name:[(5-bromo-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
Formula:C11 H10 Br O5 P
SMILES:Cc2cc(Br)c1C(CP(=O)(O)O)=CC(=O)Oc1c2
InChi:InChI=1S/C11H10BrO5P/c1-6-2-8(12)11-7(5-18(14,15)16)4-10(13)17-9(11)3-6/h2-4H,5H2,1H3,(H2,14,15,16)
Definition date:2018-04-17
Last modified:2019-04-12
Release date:2019-04-17
Identifier:[(5-bromo-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
XJE
XJE
Name:[(5-methoxy-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
Formula:C12 H13 O6 P
SMILES:COc1c2c(cc(c1)C)OC(=O)C=C2CP(O)(=O)O
InChi:InChI=1S/C12H13O6P/c1-7-3-9(17-2)12-8(6-19(14,15)16)5-11(13)18-10(12)4-7/h3-5H,6H2,1-2H3,(H2,14,15,16)
Definition date:2018-04-17
Last modified:2019-04-12
Release date:2019-04-17
Identifier:[(5-methoxy-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
TWB
TWB
Name:[(6,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
Formula:C12 H13 O5 P
SMILES:Cc1c(cc2c(c1)OC(C=C2CP(O)(O)=O)=O)C
InChi:InChI=1S/C12H13O5P/c1-7-3-10-9(6-18(14,15)16)5-12(13)17-11(10)4-8(7)2/h3-5H,6H2,1-2H3,(H2,14,15,16)
Definition date:2018-04-17
Last modified:2019-04-12
Release date:2019-04-17
Identifier:[(6,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
VKE
VKE
Name:[(6-oxo-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-8-yl)methyl]phosphonic acid
Formula:C11 H9 O7 P
SMILES:C(P(=O)(O)O)C1=CC(=O)Oc2c1cc3c(c2)OCO3
InChi:InChI=1S/C11H9O7P/c12-11-1-6(4-19(13,14)15)7-2-9-10(17-5-16-9)3-8(7)18-11/h1-3H,4-5H2,(H2,13,14,15)
Definition date:2018-04-17
Last modified:2019-04-12
Release date:2019-04-17
Identifier:[(6-oxo-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-8-yl)methyl]phosphonic acid
YSC
YSC
Name:[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
Formula:C18 H23 N5 O9 S
SMILES:N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=NC3=O)N
InChi:InChI=1S/C18H23N5O9S/c19-11(7-9-1-3-10(24)4-2-9)16(27)22-33(29,30)31-8-12-14(25)15(26)17(32-12)23-6-5-13(20)21-18(23)28/h1-6,11-12,14-15,17,24-26H,7-8,19H2,(H,22,27)(H2,20,21,28)/t11-,12+,14+,15+,17+/m0/s1
Definition date:2018-08-13
Last modified:2019-04-12
Release date:2019-04-17
Identifier:[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
YSU
YSU
Name:[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
Formula:C18 H22 N4 O10 S
SMILES:N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
InChi:InChI=1S/C18H22N4O10S/c19-11(7-9-1-3-10(23)4-2-9)16(27)21-33(29,30)31-8-12-14(25)15(26)17(32-12)22-6-5-13(24)20-18(22)28/h1-6,11-12,14-15,17,23,25-26H,7-8,19H2,(H,21,27)(H,20,24,28)/t11-,12+,14+,15+,17+/m0/s1
Definition date:2018-08-10
Last modified:2019-04-12
Release date:2019-04-17
Identifier:[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
T6Z
T6Z
Name:[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
Formula:C11 H12 N O4 P
SMILES:CN2C(C=C(CP(O)(=O)O)c1ccccc12)=O
InChi:InChI=1S/C11H12NO4P/c1-12-10-5-3-2-4-9(10)8(6-11(12)13)7-17(14,15)16/h2-6H,7H2,1H3,(H2,14,15,16)
Definition date:2018-04-17
Last modified:2019-04-12
Release date:2019-04-17
Identifier:[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
Y3U
Y3U
Name:[(2~{R},3~{S},4~{R},5~{R})-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
Formula:C19 H24 N4 O10 S
SMILES:CN1C(=O)C=CN([CH]2O[CH](CO[S](=O)(=O)NC(=O)[CH](N)Cc3ccc(O)cc3)[CH](O)[CH]2O)C1=O
InChi:InChI=1S/C19H24N4O10S/c1-22-14(25)6-7-23(19(22)29)18-16(27)15(26)13(33-18)9-32-34(30,31)21-17(28)12(20)8-10-2-4-11(24)5-3-10/h2-7,12-13,15-16,18,24,26-27H,8-9,20H2,1H3,(H,21,28)/t12-,13+,15+,16+,18+/m0/s1
Definition date:2018-08-10
Last modified:2019-04-12
Release date:2019-04-17
Identifier:[(2~{R},3~{S},4~{R},5~{R})-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
B1U
B1U
Name:5'-O-[(2-nitrobenzene-1-carbonyl)sulfamoyl]adenosine
Formula:C17 H17 N7 O9 S
SMILES:[O-][N+](c1c(cccc1)C(NS(OCC2OC(C(C2O)O)n3cnc4c3ncnc4N)(=O)=O)=O)=O
InChi:InChI=1S/C17H17N7O9S/c18-14-11-15(20-6-19-14)23(7-21-11)17-13(26)12(25)10(33-17)5-32-34(30,31)22-16(27)8-3-1-2-4-9(8)24(28)29/h1-4,6-7,10,12-13,17,25-26H,5H2,(H,22,27)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
Definition date:2019-01-08
Last modified:2019-04-12
Release date:2019-04-17
Identifier:5'-O-[(2-nitrobenzene-1-carbonyl)sulfamoyl]adenosine
B1X
B1X
Name:5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine
Formula:C18 H17 N7 O7 S
SMILES:c21n(cnc1c(ncn2)N)C4OC(COS(NC(c3cc(C#N)ccc3)=O)(=O)=O)C(C4O)O
InChi:InChI=1S/C18H17N7O7S/c19-5-9-2-1-3-10(4-9)17(28)24-33(29,30)31-6-11-13(26)14(27)18(32-11)25-8-23-12-15(20)21-7-22-16(12)25/h1-4,7-8,11,13-14,18,26-27H,6H2,(H,24,28)(H2,20,21,22)/t11-,13-,14-,18-/m1/s1
Definition date:2019-01-08
Last modified:2019-04-12
Release date:2019-04-17
Identifier:5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine
HJ8
HJ8
Name:(2~{S})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid
Formula:C7 H12 N4 O3
SMILES:CCn1nnc(O)c1C[CH](N)C(O)=O
InChi:InChI=1S/C7H12N4O3/c1-2-11-5(6(12)9-10-11)3-4(8)7(13)14/h4,12H,2-3,8H2,1H3,(H,13,14)/t4-/m0/s1
Definition date:2018-12-07
Last modified:2019-04-12
Release date:2019-04-17
Identifier:(2~{S})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid

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