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24E
24E
Name:3-(4-hydroxybenzyl)-1-(thiophen-2-yl)chromeno[2,3-c]pyrrol-9(2H)-one
Formula:C22 H15 N O3 S
SMILES:O=C1c4c(Oc2ccccc12)c(nc4c3sccc3)Cc5ccc(O)cc5
InChi:InChI=1S/C22H15NO3S/c24-14-9-7-13(8-10-14)12-16-22-19(20(23-16)18-6-3-11-27-18)21(25)15-4-1-2-5-17(15)26-22/h1-11,23-24H,12H2
Definition date:2013-08-27
Last modified:2014-07-03
Release date:2014-07-08
Identifier:3-(4-hydroxybenzyl)-1-(thiophen-2-yl)chromeno[2,3-c]pyrrol-9(2H)-one
2UV
2UV
Name:4-hydroxy-4'-propylbiphenyl-3-carboxylic acid
Formula:C16 H16 O3
SMILES:O=C(O)c1cc(ccc1O)c2ccc(cc2)CCC
InChi:InChI=1S/C16H16O3/c1-2-3-11-4-6-12(7-5-11)13-8-9-15(17)14(10-13)16(18)19/h4-10,17H,2-3H2,1H3,(H,18,19)
Definition date:2014-02-13
Last modified:2014-03-07
Release date:2014-03-12
Identifier:4-hydroxy-4'-propylbiphenyl-3-carboxylic acid
ZPE
ZPE
Name:(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradec-5-enoyloxy)propyl (11Z)-octadec-11-enoate
Formula:C37 H70 N O8 P
SMILES:O=C(OCC(OC(=O)CCCC=C/CCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCC=C/CCCCCC
InChi:InChI=1S/C37H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h13,15,22,24,35H,3-12,14,16-21,23,25-34,38H2,1-2H3,(H,41,42)/b15-13-,24-22?/t35-/m1/s1
Definition date:2013-03-11
Last modified:2013-11-01
Release date:2013-11-06
Identifier:(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(5Z)-tetradec-5-enoyloxy]propyl (11Z)-octadec-11-enoate
0O6
0O6
Name:(3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylbis{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide]
Formula:C64 H88 N14 O8
SMILES:O=C9N1C(CCC1C(=O)NC(c2ccccc2)c3nnn(c3)CCCCc4ccc(cc4)CCCCn5nnc(c5)C(c6ccccc6)NC(=O)C8N7C(=O)C(NC(=O)C(NC)CC)C(CO)CCC7CC8)CCC(CO)C9NC(=O)C(NC)CC
InChi:InChI=1S/C64H88N14O8/c1-5-49(65-3)59(81)69-57-45(39-79)27-29-47-31-33-53(77(47)63(57)85)61(83)67-55(43-19-9-7-10-20-43)51-37-75(73-71-51)35-15-13-17-41-23-25-42(26-24-41)18-14-16-36-76-38-52(72-74-76)56(44-21-11-8-12-22-44)68-62(84)54-34-32-48-30-28-46(40-80)58(64(86)78(48)54)70-60(82)50(6-2)66-4/h7-12,19-26,37-38,45-50,53-58,65-66,79-80H,5-6,13-18,27-36,39-40H2,1-4H3,(H,67,83)(H,68,84)(H,69,81)(H,70,82)/t45-,46-,47+,48+,49+,50+,53+,54+,55+,56+,57+,58+/m1/s1
Definition date:2012-03-29
Last modified:2012-11-30
Release date:2012-11-30
Identifier:(3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylbis{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide] (non-preferred name)
387
387
Name:1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(3-hydroxyphenyl)urea
Formula:C17 H19 Cl2 N3 O2
SMILES:Clc1cc(cc(Cl)c1)CNCCCNC(=O)Nc2cccc(O)c2
InChi:InChI=1S/C17H19Cl2N3O2/c18-13-7-12(8-14(19)9-13)11-20-5-2-6-21-17(24)22-15-3-1-4-16(23)10-15/h1,3-4,7-10,20,23H,2,5-6,11H2,(H2,21,22,24)
Definition date:2011-10-07
Last modified:2012-09-28
Release date:2012-09-28
Identifier:1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(3-hydroxyphenyl)urea
MJS
MJS
Name:(5R)-5-amino-5-[hydroxy(methoxy)boranyl]pentan-1-aminium
Formula:C6 H18 B N2 O2
SMILES:OB(OC)C(N)CCCC[NH3+]
InChi:InChI=1S/C6H17BN2O2/c1-11-7(10)6(9)4-2-3-5-8/h6,10H,2-5,8-9H2,1H3/p+1/t6-/m0/s1
Definition date:2009-04-13
Last modified:2012-01-13
Identifier:(5R)-5-amino-5-[hydroxy(methoxy)boranyl]pentan-1-aminium
00V
00V
Name:(2S,3S)-3,7-diamino-2-hydroxyheptanoic acid
Formula:C7 H16 N2 O3
SMILES:O=C(O)C(O)C(N)CCCCN
InChi:InChI=1S/C7H16N2O3/c8-4-2-1-3-5(9)6(10)7(11)12/h5-6,10H,1-4,8-9H2,(H,11,12)/t5-,6-/m0/s1
Definition date:2010-11-12
Last modified:2012-01-13
Identifier:(2S,3S)-3,7-diamino-2-hydroxyheptanoic acid
00Y
00Y
Name:1-[(4S,5S)-4-amino-5-hydroxy-5-(1,3-thiazol-2-yl)pentyl]guanidine
Formula:C9 H17 N5 O S
SMILES:OC(c1nccs1)C(N)CCCNC(=[N@H])N
InChi:InChI=1S/C9H17N5OS/c10-6(2-1-3-14-9(11)12)7(15)8-13-4-5-16-8/h4-7,15H,1-3,10H2,(H4,11,12,14)/t6-,7-/m0/s1
Definition date:2010-11-12
Last modified:2012-01-13
Identifier:1-[(4S,5S)-4-amino-5-hydroxy-5-(1,3-thiazol-2-yl)pentyl]guanidine
WRG
WRG
Name:(2S)-2-[[(2S)-2-acetamido-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-methyl-amino]-3-phenyl-propanoic acid
Formula:C20 H30 N6 O5
SMILES:O=C(NC)NC(=[N@H])NCCCC(NC(=O)C)C(=O)N(C(C(=O)O)Cc1ccccc1)C
InChi:InChI=1S/C20H30N6O5/c1-13(27)24-15(10-7-11-23-19(21)25-20(31)22-2)17(28)26(3)16(18(29)30)12-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-12H2,1-3H3,(H,24,27)(H,29,30)(H4,21,22,23,25,31)/t15-,16-/m0/s1
Definition date:2008-03-11
Last modified:2012-01-05
Identifier:N~2~-acetyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithyl-N-methyl-L-phenylalanine
MD0
MD0
Name:5-amino-D-isoleucine
Formula:C6 H14 N2 O2
SMILES:O=C(O)C(N)C(CCN)C
InChi:InChI=1S/C6H14N2O2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m1/s1
Definition date:2011-09-06
Last modified:2011-11-25
Identifier:5-amino-D-isoleucine
JM7
JM7
Name:N~5~-[2-(ethylsulfanyl)ethanimidoyl]-L-ornithine
Formula:C9 H19 N3 O2 S
SMILES:O=C(O)C(N)CCCNC(=[N@H])CSCC
InChi:InChI=1S/C9H19N3O2S/c1-2-15-6-8(11)12-5-3-4-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/t7-/m0/s1
Definition date:2009-09-15
Last modified:2011-11-17
Identifier:N~5~-[(1E)-2-(ethylsulfanyl)ethanimidoyl]-L-ornithine
FUZ
FUZ
Name:2-[(furan-2-ylmethyl)amino]benzoic acid
Formula:C12 H11 N O3
SMILES:O=C(O)c2c(NCc1occc1)cccc2
InChi:InChI=1S/C12H11NO3/c14-12(15)10-5-1-2-6-11(10)13-8-9-4-3-7-16-9/h1-7,13H,8H2,(H,14,15)
Definition date:2009-09-11
Last modified:2011-10-07
Identifier:2-[(furan-2-ylmethyl)amino]benzoic acid
PKR
PKR
Name:(2S)-1-methylpyrrolidine-2-carbaldehyde
Formula:C6 H11 N O2
SMILES:O=C(O)C1N(C)CCC1
InChi:InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
Definition date:2009-07-01
Last modified:2011-08-06
Identifier:1-methyl-L-proline
MZX
MZX
Name:5,8-dimethoxy-4-methylquinolin-2(1H)-one
Formula:C12 H13 N O3
SMILES:O=C2C=C(c1c(OC)ccc(OC)c1N2)C
InChi:InChI=1S/C12H13NO3/c1-7-6-10(14)13-12-9(16-3)5-4-8(15-2)11(7)12/h4-6H,1-3H3,(H,13,14)
Definition date:2010-07-01
Last modified:2011-07-29
Identifier:5,8-dimethoxy-4-methylquinolin-2(1H)-one
P0H
P0H
Name:N-[(benzyloxy)carbonyl]glycyl-L-proline
Formula:C15 H18 N2 O5
SMILES:O=C(N1C(C(=O)O)CCC1)CNC(=O)OCc2ccccc2
InChi:InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20)/t12-/m0/s1
Definition date:2010-11-12
Last modified:2011-07-13
Identifier:N-[(benzyloxy)carbonyl]glycyl-L-proline
LLZ
LLZ
Name:N~6~-[(1S)-3-(6-methoxynaphthalen-2-yl)-1-methyl-3-oxopropyl]-L-lysine
Formula:C21 H28 N2 O4
SMILES:O=C(O)C(N)CCCCNC(C)CC(=O)c1ccc2c(c1)ccc(OC)c2
InChi:InChI=1S/C21H28N2O4/c1-14(23-10-4-3-5-19(22)21(25)26)11-20(24)17-7-6-16-13-18(27-2)9-8-15(16)12-17/h6-9,12-14,19,23H,3-5,10-11,22H2,1-2H3,(H,25,26)/t14-,19-/m0/s1
Definition date:2010-06-23
Last modified:2011-06-24
Identifier:N~6~-[(2S)-4-(6-methoxynaphthalen-2-yl)-4-oxobutan-2-yl]-L-lysine
Z97
Z97
Name:(E)-N~5~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-ornithine
Formula:C13 H20 N3 O7 P
SMILES:Cc1ncc(CO[P](O)(O)=O)c(C=NCCC[CH](N)C(O)=O)c1O
InChi:InChI=1S/C13H20N3O7P/c1-8-12(17)10(6-15-4-2-3-11(14)13(18)19)9(5-16-8)7-23-24(20,21)22/h5-6,11,17H,2-4,7,14H2,1H3,(H,18,19)(H2,20,21,22)/b15-6+/t11-/m0/s1
Definition date:2009-12-05
Last modified:2011-06-04
Identifier:(2S)-2-azanyl-5-[(E)-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]pentanoic acid
L2A
L2A
Name:(2S,5S,8S,11S,15E,20S)-20-amino-2-(carboxymethyl)-11,20-dimethyl-5,8-bis(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetraazacyclohenicos-15-ene-11-carboxylic acid
Formula:C30 H51 N5 O8
SMILES:O=C(O)C1(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)(C)CCCC=CCCC1)CC(=O)O)CC(C)C)CC(C)C)C
InChi:InChI=1S/C30H51N5O8/c1-18(2)15-20-24(38)33-21(16-19(3)4)26(40)35-30(6,28(42)43)14-12-10-8-7-9-11-13-29(5,31)27(41)34-22(17-23(36)37)25(39)32-20/h7-8,18-22H,9-17,31H2,1-6H3,(H,32,39)(H,33,38)(H,34,41)(H,35,40)(H,36,37)(H,42,43)/b8-7+/t20-,21-,22-,29-,30-/m0/s1
Definition date:2008-03-20
Last modified:2011-06-04
Identifier:(2S,5S,8S,11S,15E,20S)-20-amino-2-(carboxymethyl)-11,20-dimethyl-5,8-bis(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetraazacyclohenicos-15-ene-11-carboxylic acid
JM4
JM4
Name:N~5~-{3-[(1-methylethyl)sulfanyl]propanimidoyl}-L-ornithine
Formula:C11 H23 N3 O2 S
SMILES:O=C(O)C(N)CCCNC(=[N@H])CCSC(C)C
InChi:InChI=1S/C11H23N3O2S/c1-8(2)17-7-5-10(13)14-6-3-4-9(12)11(15)16/h8-9H,3-7,12H2,1-2H3,(H2,13,14)(H,15,16)/t9-/m0/s1
Definition date:2009-09-17
Last modified:2011-06-04
Identifier:N~5~-[(1Z)-3-(propan-2-ylsulfanyl)propanimidoyl]-L-ornithine
JM6
JM6
Name:N~5~-[4-(methylsulfanyl)butanimidoyl]-L-ornithine
Formula:C10 H21 N3 O2 S
SMILES:O=C(O)C(N)CCCNC(=[N@H])CCCSC
InChi:InChI=1S/C10H21N3O2S/c1-16-7-3-5-9(12)13-6-2-4-8(11)10(14)15/h8H,2-7,11H2,1H3,(H2,12,13)(H,14,15)/t8-/m0/s1
Definition date:2009-09-15
Last modified:2011-06-04
Identifier:N~5~-[(1Z)-4-(methylsulfanyl)butanimidoyl]-L-ornithine
J7Z
J7Z
Name:(2S)-3-[(6-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)oxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Formula:C53 H80 O15
SMILES:O=C(OCC(OC(=O)CC=C/CC=C/CC=C/CC=C/CC=C/CC)COC1OC(C(O)C(O)C1O)COC2OC(CO)C(O)C(O)C2O)CCCC=C/CC=C/CC=C/CC=C/CC=C/CC
InChi:InChI=1S/C53H80O15/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-44(55)63-38-41(66-45(56)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)39-64-52-51(62)49(60)47(58)43(68-52)40-65-53-50(61)48(59)46(57)42(37-54)67-53/h5-8,11-14,17-19,21-23,26-29,32,34,41-43,46-54,57-62H,3-4,9-10,15-16,20,24-25,30-31,33,35-40H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,23-22-,28-26-,29-27-,34-32-/t41-,42-,43-,46+,47+,48+,49+,50-,51-,52-,53+/m1/s1
Definition date:2009-08-06
Last modified:2011-06-04
Identifier:(2S)-3-{[6-O-(alpha-D-galactopyranosyl)-beta-D-galactopyranosyl]oxy}-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
IEL
IEL
Name:N~6~-[(1Z)-ethanimidoyl]-L-lysine
Formula:C8 H17 N3 O2
SMILES:O=C(O)C(N)CCCCNC(=[N@H])C
InChi:InChI=1S/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1
Definition date:2008-06-26
Last modified:2011-06-04
Identifier:N~6~-[(1Z)-ethanimidoyl]-L-lysine
LBP
LBP
Name:(2S)-2-amino-4-(S-butyl-N-phosphonosulfonimidoyl)butanoic acid
Formula:C8 H19 N2 O6 P S
SMILES:O=S(=NP(=O)(O)O)(CCC(N)C(=O)O)CCCC
InChi:InChI=1S/C8H19N2O6PS/c1-2-3-5-18(16,10-17(13,14)15)6-4-7(9)8(11)12/h7H,2-6,9H2,1H3,(H,11,12)(H2,13,14,15)/t7-,18-/m0/s1
Definition date:2010-03-09
Last modified:2011-06-04
Identifier:(2S)-2-amino-4-(S-butyl-N-phosphonosulfonimidoyl)butanoic acid
PL1
PL1
Name:COBALT (III)-DEGLYCOPEPLEOMYCIN
Formula:C48 H68 Co N17 O12 S2
SMILES:O=C(N)C(N)CNC(c1nc(N)c(c([n+]1[Co]OO)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c4nc(C(=O)NCCCNC(c3ccccc3)C)cs4)C(O)C)C)C(O)c5ncnc5)C)CC(=O)N
InChi:InChI=1S/C48H67N17O10S2.Co.H2O2/c1-22-35(62-42(65-40(22)51)29(16-33(50)67)57-17-28(49)41(52)70)46(74)64-37(39(69)30-18-53-21-58-30)47(75)59-25(4)38(68)23(2)43(71)63-36(26(5)66)45(73)56-15-12-34-60-32(20-76-34)48-61-31(19-77-48)44(72)55-14-9-13-54-24(3)27-10-7-6-8-11-27
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:For multi-component charged structures, a total zero charge is required!
LWY
LWY
Name:1-[(R)-hydroxy(methyl)phosphoryl]-L-proline
Formula:C6 H12 N O4 P
SMILES:C[P](O)(=O)N1CCC[CH]1C(O)=O
InChi:InChI=1S/C6H12NO4P/c1-12(10,11)7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
Definition date:2010-02-26
Last modified:2011-06-04
Identifier:(2S)-1-[hydroxy(methyl)phosphoryl]pyrrolidine-2-carboxylic acid

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