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BH6

BH6
Name:	{[(2-chlorobenzoyl)amino]methyl}boronic acid
Formula:	C8 H9 B Cl N O3
SMILES:	O=C(c1ccccc1Cl)NCB(O)O
InChi:	InChI=1S/C8H9BClNO3/c10-7-4-2-1-3-6(7)8(12)11-5-9(13)14/h1-4,13-14H,5H2,(H,11,12)
Definition date:	2011-01-13
Last modified:	2024-09-27
Identifier:	{[(2-chlorobenzoyl)amino]methyl}boronic acid

DUW

DUW
Name:	(2R)-2-methanoyl-3-phenyl-propanoic acid
Formula:	C10 H10 O3
SMILES:	OC(=O)[CH](Cc1ccccc1)C=O
InChi:	InChI=1S/C10H10O3/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,12,13)/t9-/m1/s1
Definition date:	2017-09-21
Last modified:	2024-09-27
Release date:	2018-05-23
Identifier:	(2~{R})-2-methanoyl-3-phenyl-propanoic acid

DV6

DV6
Name:	[(2S)-3-[(2S)-2-(disulfanyl)-2,3-dihydro-1H-imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]-trimethyl-azanium
Formula:	C9 H18 N3 O2 S2
SMILES:	C[N+](C)(C)[CH](CC1=CN[CH](N1)SS)C(O)=O
InChi:	InChI=1S/C9H17N3O2S2/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7,9-11H,4H2,1-3H3,(H-,13,14,15)/p+1/t7-,9-/m0/s1
Definition date:	2019-09-03
Last modified:	2024-09-27
Release date:	2020-08-26
Identifier:	[(2~{S})-3-[(2~{S})-2-(disulfanyl)-2,3-dihydro-1~{H}-imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]-trimethyl-azanium

DV7

DV7
Name:	L-(7-hydroxycoumarin-4-yl)ethylglycine
Formula:	C13 H13 N O5
SMILES:	C(C(CCC=2c1ccc(O)cc1OC(C=2)=O)N)(=O)O
InChi:	InChI=1S/C13H13NO5/c14-10(13(17)18)4-1-7-5-12(16)19-11-6-8(15)2-3-9(7)11/h2-3,5-6,10,15H,1,4,14H2,(H,17,18)/t10-/m0/s1
Synonyms:	(2S)-2-amino-4-(7-hydroxy-2-oxo-2H-1-benzopyran-4-yl)butanoic acid
Definition date:	2017-11-09
Last modified:	2024-09-27
Release date:	2018-11-14
Identifier:	(2S)-2-amino-4-(7-hydroxy-2-oxo-2H-1-benzopyran-4-yl)butanoic acid

DV9

DV9
Name:	(2S)-2-azanyl-6,6-bis(fluoranyl)-5-oxidanylidene-6-phosphono-hexanoic acid
Formula:	C6 H10 F2 N O6 P
SMILES:	N[CH](CCC(=O)C(F)(F)[P](O)(O)=O)C(O)=O
InChi:	InChI=1S/C6H10F2NO6P/c7-6(8,16(13,14)15)4(10)2-1-3(9)5(11)12/h3H,1-2,9H2,(H,11,12)(H2,13,14,15)/t3-/m0/s1
Definition date:	2019-09-06
Last modified:	2024-09-27
Release date:	2021-09-08
Identifier:	(2~{S})-2-azanyl-6,6-bis(fluoranyl)-5-oxidanylidene-6-phosphono-hexanoic acid

DVC

DVC
Name:	(2R,4S,6S)-4-azanyl-4,6-dimethyl-oxane-2,5,5-triol
Formula:	C7 H15 N O4
SMILES:	OC1OC(C(O)(O)C(N)(C)C1)C
InChi:	InChI=1S/C7H15NO4/c1-4-7(10,11)6(2,8)3-5(9)12-4/h4-5,9-11H,3,8H2,1-2H3/t4-,5+,6-/m0/s1
Definition date:	2011-01-10
Last modified:	2024-09-27
Identifier:	(2R,4S,6S)-4-amino-4,6-dimethyldihydro-2H-pyran-2,5,5(6H)-triol (non-preferred name)

DVH

DVH
Name:	(1S,2S,4R)-4-ethenylcyclohexane-1,2-diol
Formula:	C8 H14 O2
SMILES:	C1(CCC(C=C)CC1O)O
InChi:	InChI=1S/C8H14O2/c1-2-6-3-4-7(9)8(10)5-6/h2,6-10H,1,3-5H2/t6-,7+,8+/m1/s1
Definition date:	2016-11-11
Last modified:	2024-09-27
Release date:	2017-10-11
Identifier:	(1S,2S,4R)-4-ethenylcyclohexane-1,2-diol

DVI

DVI
Name:	methyl (1S,3S)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
Formula:	C33 H32 N6 O5
SMILES:	COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)Nc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3
InChi:	InChI=1S/C33H32N6O5/c1-20-16-24(9-10-26(20)38-32-35-15-12-27(39-32)22-7-5-14-34-19-22)36-29(41)21-6-4-8-23(17-21)37-30(42)25-18-33(2,31(43)44-3)13-11-28(25)40/h4-10,12,14-17,19,25H,11,13,18H2,1-3H3,(H,36,41)(H,37,42)(H,35,38,39)/t25-,33-/m0/s1
Definition date:	2023-07-18
Last modified:	2024-09-27
Release date:	2024-07-24
Identifier:	methyl (1~{S},3~{S})-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate

DVR

DVR
Name:	3-(4-CARBAMOYL-1-CARBOXY-2-METHYLSULFONYL-BUTA-1,3-DIENYLAMINO)-INDOLIZINE-2-CARBOXYLIC ACID
Formula:	C16 H15 N3 O6 S
SMILES:	O=S(=O)CC(C=CC(=O)N)=C(C(=O)O)Nc2c(cc1ccccn12)C=O
InChi:	InChI=1S/C16H15N3O6S/c17-13(21)5-4-10(9-26(24)25)14(16(22)23)18-15-11(8-20)7-12-3-1-2-6-19(12)15/h1-8,18,26H,9H2,(H2,17,21)(H,22,23)/b5-4+,14-10-
Definition date:	2000-12-13
Last modified:	2024-09-27
Identifier:	(2Z,4E)-6-amino-3-[(dioxidosulfanyl)methyl]-2-[(2-formylindolizin-3-yl)amino]-6-oxohexa-2,4-dienoic acid

DW4

DW4
Name:	benzyl [(8S,11S,14S)-11-(cyclohexylmethyl)-8-(hydroxymethyl)-5,10,13-trioxo-1,4,9,12,17,18-hexaazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate
Formula:	C29 H41 N7 O6
SMILES:	C(OCc1ccccc1)(=O)NC2C(=O)NC(C(NC(CCC(NCCn3cc(C2)nn3)=O)CO)=O)CC4CCCCC4
InChi:	InChI=1S/C29H41N7O6/c37-18-22-11-12-26(38)30-13-14-36-17-23(34-35-36)16-25(33-29(41)42-19-21-9-5-2-6-10-21)28(40)32-24(27(39)31-22)15-20-7-3-1-4-8-20/h2,5-6,9-10,17,20,22,24-25,37H,1,3-4,7-8,11-16,18-19H2,(H,30,38)(H,31,39)(H,32,40)(H,33,41)/t22-,24-,25-/m0/s1
Definition date:	2017-11-09
Last modified:	2024-09-27
Release date:	2018-11-07
Identifier:	benzyl [(8S,11S,14S)-11-(cyclohexylmethyl)-8-(hydroxymethyl)-5,10,13-trioxo-1,4,9,12,17,18-hexaazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate

DW7

DW7
Name:	benzyl [(9S,12S,15S)-12-(cyclohexylmethyl)-9-(hydroxymethyl)-6,11,14-trioxo-1,5,10,13,18,19-hexaazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate
Formula:	C30 H43 N7 O6
SMILES:	C(OCc1ccccc1)(=O)NC2Cc4cn(CCCNC(CCC(NC(C(NC2=O)CC3CCCCC3)=O)CO)=O)nn4
InChi:	InChI=1S/C30H43N7O6/c38-19-23-12-13-27(39)31-14-7-15-37-18-24(35-36-37)17-26(34-30(42)43-20-22-10-5-2-6-11-22)29(41)33-25(28(40)32-23)16-21-8-3-1-4-9-21/h2,5-6,10-11,18,21,23,25-26,38H,1,3-4,7-9,12-17,19-20H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)/t23-,25-,26-/m0/s1
Definition date:	2017-11-09
Last modified:	2024-09-27
Release date:	2018-11-07
Identifier:	benzyl [(9S,12S,15S)-12-(cyclohexylmethyl)-9-(hydroxymethyl)-6,11,14-trioxo-1,5,10,13,18,19-hexaazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate

DWG

DWG
Name:	(6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile
Formula:	C26 H24 N4 O
SMILES:	C4(=O)C(C#N)CC5(c1ccccc1)c3c(cnc(Nc2ccccc2)n3)CCC5C4C
InChi:	InChI=1S/C26H24N4O/c1-17-22-13-12-18-16-28-25(29-21-10-6-3-7-11-21)30-24(18)26(22,14-19(15-27)23(17)31)20-8-4-2-5-9-20/h2-11,16-17,19,22H,12-14H2,1H3,(H,28,29,30)/t17-,19?,22-,26+/m0/s1
Definition date:	2017-11-10
Last modified:	2024-09-27
Release date:	2018-07-25
Identifier:	(6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile

DWI

DWI
Name:	(2~{S})-1-[4-[7-(8-ethynyl-7-fluoranyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxidanyl-propan-1-one
Formula:	C34 H33 F3 N6 O3
SMILES:	C[CH](O)C(=O)N1CCN(CC1)c2nc(OC[C]34CCCN3C[CH](F)C4)nc5c(F)c(ncc25)c6cccc7ccc(F)c(C#C)c67
InChi:	InChI=1S/C34H33F3N6O3/c1-3-23-26(36)9-8-21-6-4-7-24(27(21)23)29-28(37)30-25(17-38-29)31(41-12-14-42(15-13-41)32(45)20(2)44)40-33(39-30)46-19-34-10-5-11-43(34)18-22(35)16-34/h1,4,6-9,17,20,22,44H,5,10-16,18-19H2,2H3/t20-,22+,34-/m0/s1
Definition date:	2023-06-06
Last modified:	2024-09-27
Release date:	2024-01-31
Identifier:	(2~{S})-1-[4-[7-(8-ethynyl-7-fluoranyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxidanyl-propan-1-one

DWJ

DWJ
Name:	(5aS,6S,8S,9aS)-2-(benzenecarbonyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,7,8,9,9a-octahydro-2H-benzo[g]indazole-8-carbonitrile
Formula:	C26 H23 N3 O2
SMILES:	C1(C(=O)C(C3C(C1)(c2ccccc2)c5c(CC3)cn(C(c4ccccc4)=O)n5)C)C#N
InChi:	InChI=1S/C26H23N3O2/c1-17-22-13-12-19-16-29(25(31)18-8-4-2-5-9-18)28-24(19)26(22,14-20(15-27)23(17)30)21-10-6-3-7-11-21/h2-11,16-17,20,22H,12-14H2,1H3/t17-,20-,22-,26+/m0/s1
Definition date:	2017-11-10
Last modified:	2024-09-27
Release date:	2018-07-25
Identifier:	(5aS,6S,8S,9aS)-2-(benzenecarbonyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,7,8,9,9a-octahydro-2H-benzo[g]indazole-8-carbonitrile

DWP

DWP
Name:	(6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile
Formula:	C21 H22 N4 O
SMILES:	C2Cc1cnc(nc1C3(CC(C(C(C23)C)=O)C#N)C)Nc4ccccc4
InChi:	InChI=1S/C21H22N4O/c1-13-17-9-8-14-12-23-20(24-16-6-4-3-5-7-16)25-19(14)21(17,2)10-15(11-22)18(13)26/h3-7,12-13,15,17H,8-10H2,1-2H3,(H,23,24,25)/t13-,15+,17-,21-/m0/s1
Definition date:	2017-11-10
Last modified:	2024-09-27
Release date:	2018-07-25
Identifier:	(6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile

DWS

DWS
Name:	3-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid
Formula:	C27 H24 N4 O3
SMILES:	c1c(cc(cc1)C45c2c(cnc(n2)Nc3ccccc3)CCC4C(C(C(C5)C#N)=O)C)C(=O)O
InChi:	InChI=1S/C27H24N4O3/c1-16-22-11-10-18-15-29-26(30-21-8-3-2-4-9-21)31-24(18)27(22,13-19(14-28)23(16)32)20-7-5-6-17(12-20)25(33)34/h2-9,12,15-16,19,22H,10-11,13H2,1H3,(H,33,34)(H,29,30,31)/t16-,19-,22-,27+/m0/s1
Definition date:	2017-11-10
Last modified:	2024-09-27
Release date:	2018-07-25
Identifier:	3-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid

DWZ

DWZ
Name:	(2S,3R,4S)-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
Formula:	C17 H27 N3 O5 S
SMILES:	CN(C)C(=O)C1CC(SC2C(C)C(N=C2C(=O)O)C(C=O)C(C)O)CN1
InChi:	InChI=1S/C17H27N3O5S/c1-8-13(11(7-21)9(2)22)19-14(17(24)25)15(8)26-10-5-12(18-6-10)16(23)20(3)4/h7-13,15,18,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10+,11-,12+,13-,15+/m1/s1
Synonyms:	Meropenem, bound form
Definition date:	2008-07-25
Last modified:	2024-09-27
Identifier:	(2S,3R,4S)-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid

DX4

DX4
Name:	2-amino-1,9-dihydro-6H-purine-6-thione
Formula:	C5 H5 N5 S
SMILES:	S=C1c2ncnc2N=C(N1)N
InChi:	InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
Definition date:	2007-12-17
Last modified:	2024-09-27
Identifier:	2-amino-1,9-dihydro-6H-purine-6-thione

DXF

DXF
Name:	(2R)-5-[(carbamoyloxy)methyl]-2-[(1R)-1-{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:	C16 H18 N4 O8 S
SMILES:	O=CC(NC(=O)C(=NOC)/c1occc1)C2SCC(=C(N2)C(=O)O)COC(=O)N
InChi:	InChI=1S/C16H18N4O8S/c1-26-20-12(10-3-2-4-27-10)13(22)18-9(5-21)14-19-11(15(23)24)8(7-29-14)6-28-16(17)25/h2-5,9,14,19H,6-7H2,1H3,(H2,17,25)(H,18,22)(H,23,24)/b20-12-/t9-,14-/m1/s1
Synonyms:	Cefuroxime, bound form
Definition date:	2010-06-11
Last modified:	2024-09-27
Identifier:	(2R)-5-[(carbamoyloxy)methyl]-2-[(1R)-1-{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

DYA

DYA
Name:	DIDEHYDROASPARTATE
Formula:	C4 H5 N O4
SMILES:	NC(=CC(O)=O)C(O)=O
InChi:	InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h1H,5H2,(H,6,7)(H,8,9)/b2-1-
Definition date:	2015-04-24
Last modified:	2024-09-27
Release date:	2016-04-13
Identifier:	(Z)-2-azanylbut-2-enedioic acid

DYB

DYB
Name:	4-(1,3,2-DIOXABOROLAN-2-YLOXY)BUTAN-1-AMINIUM
Formula:	C6 H15 B N O3
SMILES:	O(B1OCCO1)CCCC[NH3+]
InChi:	InChI=1S/C6H14BNO3/c8-3-1-2-4-9-7-10-5-6-11-7/h1-6,8H2/p+1
Definition date:	2004-02-02
Last modified:	2024-09-27
Identifier:	4-(1,3,2-dioxaborolan-2-yloxy)butan-1-aminium

DYF

DYF
Name:	[(3~{R})-2,2-dimethyl-4-[[3-[2-[[(~{E})-oct-2-enoyl]amino]ethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
Formula:	C19 H36 N3 O8 P
SMILES:	CCCCCC=CC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:	InChI=1S/C19H36N3O8P/c1-4-5-6-7-8-9-15(23)20-12-13-21-16(24)10-11-22-18(26)17(25)19(2,3)14-30-31(27,28)29/h8-9,17,25H,4-7,10-14H2,1-3H3,(H,20,23)(H,21,24)(H,22,26)(H2,27,28,29)/b9-8+/t17-/m0/s1
Definition date:	2019-09-19
Last modified:	2024-09-27
Release date:	2020-05-06
Identifier:	[(3~{R})-2,2-dimethyl-4-[[3-[2-[[(~{E})-oct-2-enoyl]amino]ethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate

DYG

DYG
Name:	(3S)-3-amino-3-[(4Z)-1-(carboxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-imidazol-2-yl]propanoic acid
Formula:	C15 H15 N3 O6
SMILES:	O=C(O)CC(N)C1=N/C(C(=O)N1CC(=O)O)=Cc2ccc(O)cc2
InChi:	InChI=1S/C15H15N3O6/c16-10(6-12(20)21)14-17-11(15(24)18(14)7-13(22)23)5-8-1-3-9(19)4-2-8/h1-5,10,19H,6-7,16H2,(H,20,21)(H,22,23)/b11-5-/t10-/m0/s1
Synonyms:	CHROMOPHORE (ASP-TYR-GLY)
Definition date:	2004-10-25
Last modified:	2024-09-27
Identifier:	(3S)-3-amino-3-{(4Z)-1-(carboxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl}propanoic acid

DYJ

DYJ
Name:	1-[(2E)-4-carboxy-4-oxobut-2-en-2-yl]-L-proline
Formula:	C10 H13 N O5
SMILES:	O=C(C1N(/C(C)=C/C(C(=O)O)=O)CCC1)O
InChi:	InChI=1S/C10H13NO5/c1-6(5-8(12)10(15)16)11-4-2-3-7(11)9(13)14/h5,7H,2-4H2,1H3,(H,13,14)(H,15,16)/b6-5+/t7-/m0/s1
Definition date:	2017-11-16
Last modified:	2024-09-27
Release date:	2017-11-22
Identifier:	1-[(2E)-4-carboxy-4-oxobut-2-en-2-yl]-L-proline

DYL

DYL
Name:	(2R)-2-aminopent-4-enoic acid
Formula:	C5 H9 N O2
SMILES:	O=C(O)C(N)C/C=C
InChi:	InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/t4-/m1/s1
Definition date:	2013-12-20
Last modified:	2024-09-27
Release date:	2015-01-21
Identifier:	(2R)-2-aminopent-4-enoic acid

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