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EEJ
EEJ
Name:methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate
Formula:C31 H31 Cl2 N9 O4
SMILES:c1cc(ccc1c5cc(C(NC(C=Cc2c(ccc(c2)Cl)n3cnnn3)=O)CC4CCCN(C4)C(=O)C)nnc5Cl)NC(OC)=O
InChi:InChI=1S/C31H31Cl2N9O4/c1-19(43)41-13-3-4-20(17-41)14-26(36-29(44)12-7-22-15-23(32)8-11-28(22)42-18-34-39-40-42)27-16-25(30(33)38-37-27)21-5-9-24(10-6-21)35-31(45)46-2/h5-12,15-16,18,20,26H,3-4,13-14,17H2,1-2H3,(H,35,45)(H,36,44)/b12-7+/t20-,26+/m1/s1
Definition date:2018-01-04
Last modified:2018-03-02
Release date:2018-03-07
Identifier:methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate
EGV
EGV
Name:(4S)-5-carbamimidamido-4-hydroxy-2-oxopentanoic acid
Formula:C6 H11 N3 O4
SMILES:C(O)(C(CC(CNC(=N)N)O)=O)=O
InChi:InChI=1S/C6H11N3O4/c7-6(8)9-2-3(10)1-4(11)5(12)13/h3,10H,1-2H2,(H,12,13)(H4,7,8,9)/t3-/m0/s1
Definition date:2018-01-10
Last modified:2018-03-02
Release date:2018-03-07
Identifier:(4S)-5-carbamimidamido-4-hydroxy-2-oxopentanoic acid
EJ1
EJ1
Name:(2E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pentanoic acid
Formula:C14 H22 N5 O7 P
SMILES:C=1(NC=C(C(C=1O)=CN=C(/CCCN/C(N)=N)C(=O)O)COP(O)(O)=O)C
InChi:InChI=1S/C14H22N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h5-6,18,20H,2-4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b10-6-,19-11+
Definition date:2018-01-12
Last modified:2018-03-02
Release date:2018-03-07
Identifier:(2E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pentanoic acid
EZG
EZG
Name:N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-histidinamide
Formula:C15 H19 N5 O5
SMILES:c2(CC(N)C(NC(C(c1ccc([N+]([O-])=O)cc1)O)CO)=O)ncnc2
InChi:InChI=1S/C15H19N5O5/c16-12(5-10-6-17-8-18-10)15(23)19-13(7-21)14(22)9-1-3-11(4-2-9)20(24)25/h1-4,6,8,12-14,21-22H,5,7,16H2,(H,17,18)(H,19,23)/t12-,13+,14+/m0/s1
Definition date:2018-02-16
Last modified:2018-03-02
Release date:2018-03-07
Identifier:N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-histidinamide
EZM
EZM
Name:N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-lysinamide
Formula:C15 H24 N4 O5
SMILES:c1cc([N+]([O-])=O)ccc1C(O)C(NC(C(N)CCCCN)=O)CO
InChi:InChI=1S/C15H24N4O5/c16-8-2-1-3-12(17)15(22)18-13(9-20)14(21)10-4-6-11(7-5-10)19(23)24/h4-7,12-14,20-21H,1-3,8-9,16-17H2,(H,18,22)/t12-,13+,14+/m0/s1
Definition date:2018-02-16
Last modified:2018-03-02
Release date:2018-03-07
Identifier:N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-lysinamide
EZP
EZP
Name:N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-D-histidinamide
Formula:C15 H19 N5 O5
SMILES:c1cc(N(=O)=O)ccc1C(O)C(NC(C(Cc2cncn2)N)=O)CO
InChi:InChI=1S/C15H19N5O5/c16-12(5-10-6-17-8-18-10)15(23)19-13(7-21)14(22)9-1-3-11(4-2-9)20(24)25/h1-4,6,8,12-14,21-22H,5,7,16H2,(H,17,18)(H,19,23)/t12-,13-,14-/m1/s1
Definition date:2018-02-16
Last modified:2018-03-02
Release date:2018-03-07
Identifier:N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-D-histidinamide
F57
F57
Name:(2R)-1-(decanoyloxy)-3-(phosphonooxy)propan-2-yl octadecanoate
Formula:C31 H61 O8 P
SMILES:CCCCCCCCCCCCCCCCCC(=O)OC(COP(=O)(O)O)COC(=O)CCCCCCCCC
InChi:InChI=1S/C31H61O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/t29-/m1/s1
Definition date:2018-03-01
Last modified:2018-03-02
Release date:2018-03-07
Identifier:(2R)-1-(decanoyloxy)-3-(phosphonooxy)propan-2-yl octadecanoate
F61
F61
Name:N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide
Formula:C35 H69 N O9
SMILES:C(OC1C(C(C(C(O1)CO)O)O)O)C(NC(CCCCCCCCCC)=O)C(C(O)CCCCCCCCCCCCCC)O
InChi:InChI=1S/C35H69NO9/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-28(38)31(40)27(36-30(39)24-22-20-18-12-10-8-6-4-2)26-44-35-34(43)33(42)32(41)29(25-37)45-35/h27-29,31-35,37-38,40-43H,3-26H2,1-2H3,(H,36,39)/t27-,28+,29+,31-,32-,33-,34+,35-/m0/s1
Definition date:2018-03-01
Last modified:2018-03-02
Release date:2018-03-07
Identifier:N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide
FFE
FFE
Name:[bis(oxidanyl)-[tetrakis(oxidanyl)ferriooxy]ferrio]oxy-pentakis(oxidanyl)iron
Formula:Fe3 H11 O13
SMILES:O[Fe](O)(O[Fe](O)(O)(O)O)O[Fe](O)(O)(O)(O)O
InChi:InChI=1S/3Fe.11H2O.2O/h
Definition date:2017-03-02
Last modified:2018-03-02
Release date:2018-03-07
Identifier:[bis(oxidanyl)-[tetrakis(oxidanyl)ferriooxy]ferrio]oxy-pentakis(oxidanyl)iron
D7W
D7W
Name:1-(3-chlorophenyl)-3-(3-methyl-5-oxidanylidene-4~{H}-imidazol-2-yl)urea
Formula:C11 H11 Cl N4 O2
SMILES:CN1CC(=O)N=C1NC(=O)Nc2cccc(Cl)c2
InChi:InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)
Definition date:2018-01-08
Last modified:2018-03-02
Release date:2018-03-07
Identifier:1-(3-chlorophenyl)-3-(3-methyl-5-oxidanylidene-4~{H}-imidazol-2-yl)urea
D8B
D8B
Name:2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine
Formula:C15 H13 N O
SMILES:COc1cccc(c1)C#Cc2cccc(C)n2
InChi:InChI=1S/C15H13NO/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-2/h3-8,11H,1-2H3
Definition date:2018-01-08
Last modified:2018-03-02
Release date:2018-03-07
Identifier:2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine
6D5
6D5
Name:(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azidopropyl)amino]-2-azanyl-butanoic acid
Formula:C17 H26 N10 O5
SMILES:N[CH](CCN(CCCN=[N+]=[N-])C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
InChi:InChI=1S/C17H26N10O5/c18-9(17(30)31)2-5-26(4-1-3-24-25-20)6-10-12(28)13(29)16(32-10)27-8-23-11-14(19)21-7-22-15(11)27/h7-10,12-13,16,28-29H,1-6,18H2,(H,30,31)(H2,19,21,22)/t9-,10+,12+,13+,16+/m0/s1
Definition date:2016-03-16
Last modified:2018-02-27
Release date:2017-03-15
Identifier:(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azidopropyl)amino]-2-azanyl-butanoic acid
6XM
6XM
Name:8,12-bis(2-morpholinoethyl)-8H-benzo[ij]xantheno[1,9,8-cdef][2,7]naphthyridin-12-iumhexafluorophosphate
Formula:C31 H34 N4 O3
SMILES:C1CN(CCO1)CCN2c3cccc4Oc5cccc6N(CCN7CCOCC7)c8cccc2c8[CH](c34)c56
InChi:InChI=1S/C31H34N4O3/c1-4-22-28-23(5-1)35(13-11-33-16-20-37-21-17-33)25-7-3-9-27-30(25)31(28)29-24(6-2-8-26(29)38-27)34(22)12-10-32-14-18-36-19-15-32/h1-9,31H,10-21H2
Definition date:2016-07-15
Last modified:2018-02-27
Release date:2016-09-14
UFZ
UFZ
Name:(phenylmethyl)azanium
Formula:C7 H10 N
SMILES:[NH3+]Cc1ccccc1
InChi:InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2/p+1
Definition date:2016-12-21
Last modified:2018-02-23
Release date:2018-02-28
Identifier:(phenylmethyl)azanium
N7N
N7N
Name:(3~{S})-3-[[(3~{S},6~{S},10~{a}~{S})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-3-yl]carbonylamino]-4-oxidanyl-butanoic acid
Formula:C25 H30 N4 O6
SMILES:OC[CH](CC(O)=O)NC(=O)[CH]1CC[CH]2CCCC[CH](NC(=O)c3nccc4ccccc34)C(=O)N12
InChi:InChI=1S/C25H30N4O6/c30-14-16(13-21(31)32)27-23(33)20-10-9-17-6-2-4-8-19(25(35)29(17)20)28-24(34)22-18-7-3-1-5-15(18)11-12-26-22/h1,3,5,7,11-12,16-17,19-20,30H,2,4,6,8-10,13-14H2,(H,27,33)(H,28,34)(H,31,32)/t16-,17-,19-,20-/m0/s1
Definition date:2017-01-09
Last modified:2018-02-23
Release date:2018-02-28
Identifier:(3~{S})-3-[[(3~{S},6~{S},10~{a}~{S})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-3-yl]carbonylamino]-4-oxidanyl-butanoic acid
U8K
U8K
Name:3-(phenylsulfonylamino)pyridine-2-carboxylic acid
Formula:C12 H10 N2 O4 S
SMILES:OC(=O)c1ncccc1N[S](=O)(=O)c2ccccc2
InChi:InChI=1S/C12H10N2O4S/c15-12(16)11-10(7-4-8-13-11)14-19(17,18)9-5-2-1-3-6-9/h1-8,14H,(H,15,16)
Definition date:2017-01-24
Last modified:2018-02-23
Release date:2018-02-28
Identifier:3-(phenylsulfonylamino)pyridine-2-carboxylic acid
WYD
WYD
Name:~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-(3-azanylprop-1-ynyl)phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-propoxy-oxan-3-yl]ethanamide
Formula:C30 H43 N5 O11
SMILES:CCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCc3cn(Cc4cccc(c4)C#CCN)nn3)[CH]2O)[CH](O)[CH]1NC(C)=O
InChi:InChI=1S/C30H43N5O11/c1-3-10-42-29-23(32-17(2)38)25(40)27(22(15-37)45-29)46-30-26(41)28(24(39)21(14-36)44-30)43-16-20-13-35(34-33-20)12-19-7-4-6-18(11-19)8-5-9-31/h4,6-7,11,13,21-30,36-37,39-41H,3,9-10,12,14-16,31H2,1-2H3,(H,32,38)/t21-,22-,23-,24+,25-,26-,27-,28+,29-,30+/m1/s1
Definition date:2017-01-20
Last modified:2018-02-23
Release date:2018-02-28
Identifier:~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-(3-azanylprop-1-ynyl)phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-propoxy-oxan-3-yl]ethanamide
OL3
OL3
Name:N-biotin-C-Co4(mu3-O)4(OAc)(Py)4(H2O)3-beta-alanine
Formula:C35 H45 Co4 N7 O13 S
SMILES:O.O.O.CC1O[Co]2O[Co](O1)O[Co]3OC(CCNC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)O[Co](O2)O3.c6ccncc6.c7ccncc7.c8ccncc8.c9ccncc9
InChi:InChI=1S/C13H21N3O4S.4C5H5N.C2H4O2.4Co.3H2O.4O/c17-10(14-6-5-11(18)19)4-2-1-3-9-12-8(7-21-9)15-13(20)16-12
Definition date:2017-09-20
Last modified:2018-02-23
Release date:2018-02-28
OL4
OL4
Name:N-biotin-C-Co4(mu3-O)4(Py)3(H2O)4-beta-alanine
Formula:C28 H36 Co4 N6 O12 S
SMILES:O.O.O.O.O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCC3O[Co]4O[Co]O[Co]O[Co](O3)O4.c5ccncc5.c6ccncc6.c7ccncc7
InChi:InChI=1S/C13H21N3O4S.3C5H5N.4Co.4H2O.4O/c17-10(14-6-5-11(18)19)4-2-1-3-9-12-8(7-21-9)15-13(20)16-12
Definition date:2017-09-21
Last modified:2018-02-23
Release date:2018-02-28
OL5
OL5
Name:N-biotin-C-Co4(mu3-O)4(OAc)(Py)3(H2O)3-beta-alanine
Formula:C30 H40 Co4 N6 O13 S
SMILES:O.O.O.CC1O[Co]2O[Co](O1)O[Co]3OC(CCNC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)O[Co](O2)O3.c6ccncc6.c7ccncc7.c8ccncc8
InChi:InChI=1S/C13H21N3O4S.3C5H5N.C2H4O2.4Co.3H2O.4O/c17-10(14-6-5-11(18)19)4-2-1-3-9-12-8(7-21-9)15-13(20)16-12
Definition date:2017-09-20
Last modified:2018-02-23
Release date:2018-02-28
OLS
OLS
Name:N-biotin-C-Co4(mu3-O)4(Py)4(H2O)4-beta-alanine
Formula:C33 H41 Co4 N7 O12 S
SMILES:O.O.O.O.O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCC3O[Co]4O[Co]O[Co]O[Co](O3)O4.c5ccncc5.c6ccncc6.c7ccncc7.c8ccncc8
InChi:InChI=1S/C13H21N3O4S.4C5H5N.4Co.4H2O.4O/c17-10(14-6-5-11(18)19)4-2-1-3-9-12-8(7-21-9)15-13(20)16-12
Definition date:2017-09-20
Last modified:2018-02-23
Release date:2018-02-28
J27
J27
Name:[3-chloranyl-4-(4-fluoranyl-2-methyl-phenyl)phenyl]methylazanium
Formula:C14 H14 Cl F N
SMILES:Cc1cc(F)ccc1c2ccc(C[NH3+])cc2Cl
InChi:InChI=1S/C14H13ClFN/c1-9-6-11(16)3-5-12(9)13-4-2-10(8-17)7-14(13)15/h2-7H,8,17H2,1H3/p+1
Definition date:2017-08-17
Last modified:2018-02-23
Release date:2018-02-28
Identifier:[3-chloranyl-4-(4-fluoranyl-2-methyl-phenyl)phenyl]methylazanium
9XE
9XE
Name:7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]-1~{H}-quinolin-4-one
Formula:C23 H17 F3 N2 O3
SMILES:COc1ccc2c(NC(=C(C)C2=O)c3cncc(c3)c4ccc(OC(F)(F)F)cc4)c1
InChi:InChI=1S/C23H17F3N2O3/c1-13-21(28-20-10-18(30-2)7-8-19(20)22(13)29)16-9-15(11-27-12-16)14-3-5-17(6-4-14)31-23(24,25)26/h3-12H,1-2H3,(H,28,29)
Definition date:2017-07-25
Last modified:2018-02-23
Release date:2018-02-28
Identifier:7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]-1~{H}-quinolin-4-one
A4B
A4B
Name:[3-chloranyl-4-(2-methoxyphenyl)phenyl]methanamine
Formula:C14 H14 Cl N O
SMILES:COc1ccccc1c2ccc(CN)cc2Cl
InChi:InChI=1S/C14H14ClNO/c1-17-14-5-3-2-4-12(14)11-7-6-10(9-16)8-13(11)15/h2-8H,9,16H2,1H3
Definition date:2017-08-14
Last modified:2018-02-23
Release date:2018-02-28
Identifier:[3-chloranyl-4-(2-methoxyphenyl)phenyl]methanamine
A4N
A4N
Name:[3-chloranyl-4-(2-methylphenyl)phenyl]methanamine
Formula:C14 H14 Cl N
SMILES:Cc1ccccc1c2ccc(CN)cc2Cl
InChi:InChI=1S/C14H14ClN/c1-10-4-2-3-5-12(10)13-7-6-11(9-16)8-14(13)15/h2-8H,9,16H2,1H3
Definition date:2017-08-16
Last modified:2018-02-23
Release date:2018-02-28
Identifier:[3-chloranyl-4-(2-methylphenyl)phenyl]methanamine

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