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VOH

VOH
Name:	Veratryl alcohol
Formula:	C9 H12 O3
SMILES:	COc1ccc(CO)cc1OC
InChi:	InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3
Definition date:	2017-09-27
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	(3,4-dimethoxyphenyl)methanol

E9G

E9G
Name:	{hydroxy[(1S)-1-phenylethyl]amino}(oxo)acetic acid
Formula:	C10 H11 N O4
SMILES:	c1cccc(C(C)N(C(=O)C(O)=O)O)c1
InChi:	InChI=1S/C10H11NO4/c1-7(8-5-3-2-4-6-8)11(15)9(12)10(13)14/h2-7,15H,1H3,(H,13,14)/t7-/m0/s1
Definition date:	2017-12-13
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	{hydroxy[(1S)-1-phenylethyl]amino}(oxo)acetic acid

E9J

E9J
Name:	oxo{[(1S)-1-phenylethyl]amino}acetic acid
Formula:	C10 H11 N O3
SMILES:	C(C(NC(C)c1ccccc1)=O)(O)=O
InChi:	InChI=1S/C10H11NO3/c1-7(11-9(12)10(13)14)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m0/s1
Definition date:	2017-12-13
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	oxo{[(1S)-1-phenylethyl]amino}acetic acid

EEY

EEY
Name:	2-chloro-5-nitro-N-(pyridin-4-yl)benzamide
Formula:	C12 H8 Cl N3 O3
SMILES:	C(Nc1ccncc1)(c2c(ccc(c2)[N+](=O)[O-])Cl)=O
InChi:	InChI=1S/C12H8ClN3O3/c13-11-2-1-9(16(18)19)7-10(11)12(17)15-8-3-5-14-6-4-8/h1-7H,(H,14,15,17)
Definition date:	2018-01-08
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	2-chloro-5-nitro-N-(pyridin-4-yl)benzamide

PCZ

PCZ
Name:	(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:	C14 H15 N5 O5 S2
SMILES:	O=CC(C1N=C(C(=C)CS1)C(=O)O)NC(=O)C(=N/OC)c2csc(n2)N
InChi:	InChI=1S/C14H15N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h3,5,7,12H,1,4H2,2H3,(H2,15,17)(H,16,21)(H,22,23)/b19-10-/t7-,12-/m1/s1
Synonyms:	CEFOTAXIME PRODUCT, OPEN FORM
Definition date:	2004-12-16
Last modified:	2018-12-05
Identifier:	(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

DIH

DIH
Name:	7-[[(3R,4R)-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
Formula:	C12 H17 N4 O3
SMILES:	OC[CH]1C[NH+](C[CH]1O)Cc2c[nH]c3C(=O)NC=Nc23
InChi:	InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/p+1/t8-,9+/m1/s1
Definition date:	2002-11-05
Last modified:	2018-12-05
Identifier:	7-[[(3~{R},4~{R})-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

HKB

HKB
Name:	~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-(dimethylamino)benzenesulfonamide
Formula:	C22 H18 N2 O6 S
SMILES:	CN(C)c1ccc(cc1)[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
InChi:	InChI=1S/C22H18N2O6S/c1-24(2)12-7-9-13(10-8-12)31(29,30)23-17-11-16-18(22(28)21(17)27)20(26)15-6-4-3-5-14(15)19(16)25/h3-11,23,27-28H,1-2H3
Definition date:	2017-08-15
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-(dimethylamino)benzenesulfonamide

G1N

G1N
Name:	5-(pyridin-3-ylsulfonylamino)-1,3-thiazole-4-carboxylic acid
Formula:	C9 H7 N3 O4 S2
SMILES:	OC(=O)c1ncsc1N[S](=O)(=O)c2cccnc2
InChi:	InChI=1S/C9H7N3O4S2/c13-9(14)7-8(17-5-11-7)12-18(15,16)6-2-1-3-10-4-6/h1-5,12H,(H,13,14)
Definition date:	2018-08-21
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	5-(pyridin-3-ylsulfonylamino)-1,3-thiazole-4-carboxylic acid

G8W

G8W
Name:	(2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
Formula:	C17 H21 F N4 O8
SMILES:	OC(=O)CC[CH](NC(=O)N[CH](CCCC(=O)Nc1ccc(F)nc1)C(O)=O)C(O)=O
InChi:	InChI=1S/C17H21FN4O8/c18-12-6-4-9(8-19-12)20-13(23)3-1-2-10(15(26)27)21-17(30)22-11(16(28)29)5-7-14(24)25/h4,6,8,10-11H,1-3,5,7H2,(H,20,23)(H,24,25)(H,26,27)(H,28,29)(H2,21,22,30)/t10-,11-/m0/s1
Definition date:	2018-09-07
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	(2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid

GBZ

GBZ
Name:	(2~{S})-2-[[(2~{S})-6-[2-[(6-fluoranylpyridin-3-yl)carbonylamino]ethyl-phenyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
Formula:	C26 H30 F N5 O9
SMILES:	OC(=O)CC[CH](NC(=O)N[CH](CCCC(=O)N(CCNC(=O)c1ccc(F)nc1)c2ccccc2)C(O)=O)C(O)=O
InChi:	InChI=1S/C26H30FN5O9/c27-20-11-9-16(15-29-20)23(36)28-13-14-32(17-5-2-1-3-6-17)21(33)8-4-7-18(24(37)38)30-26(41)31-19(25(39)40)10-12-22(34)35/h1-3,5-6,9,11,15,18-19H,4,7-8,10,12-14H2,(H,28,36)(H,34,35)(H,37,38)(H,39,40)(H2,30,31,41)/t18-,19-/m0/s1
Definition date:	2018-09-12
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	(2~{S})-2-[[(2~{S})-6-[2-[(6-fluoranylpyridin-3-yl)carbonylamino]ethyl-phenyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid

KMG

KMG
Name:	N-(3-methyl-2H-indazol-5-yl)butane-1-sulfonamide
Formula:	C12 H17 N3 O2 S
SMILES:	Cc2c1c(ccc(c1)NS(CCCC)(=O)=O)nn2
InChi:	InChI=1S/C12H17N3O2S/c1-3-4-7-18(16,17)15-10-5-6-12-11(8-10)9(2)13-14-12/h5-6,8,15H,3-4,7H2,1-2H3,(H,13,14)
Definition date:	2017-06-07
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	N-(3-methyl-2H-indazol-5-yl)butane-1-sulfonamide

FVW

FVW
Name:	(2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)-methyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
Formula:	C18 H23 F N4 O8
SMILES:	CN(C(=O)CCC[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)c1ccc(F)nc1
InChi:	InChI=1S/C18H23FN4O8/c1-23(10-5-7-13(19)20-9-10)14(24)4-2-3-11(16(27)28)21-18(31)22-12(17(29)30)6-8-15(25)26/h5,7,9,11-12H,2-4,6,8H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)/t11-,12-/m0/s1
Definition date:	2018-08-01
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	(2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)-methyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid

FVZ

FVZ
Name:	(2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
Formula:	C18 H22 F N3 O8
SMILES:	OC(=O)CC[CH](NC(=O)N[CH](CCCC(=O)Nc1ccc(F)cc1)C(O)=O)C(O)=O
InChi:	InChI=1S/C18H22FN3O8/c19-10-4-6-11(7-5-10)20-14(23)3-1-2-12(16(26)27)21-18(30)22-13(17(28)29)8-9-15(24)25/h4-7,12-13H,1-3,8-9H2,(H,20,23)(H,24,25)(H,26,27)(H,28,29)(H2,21,22,30)/t12-,13-/m0/s1
Definition date:	2018-08-01
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	(2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid

JSJ

JSJ
Name:	5'-O-[(S)-hydroxy{[(S)-hydroxy{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}phosphoryl]oxy}phosphoryl]adenosine
Formula:	C19 H30 N6 O10 P2 S2
SMILES:	C1(OC(C(C1O)O)COP(=O)(O)OP(O)(=O)SSCC2=CC(C)(N(C2(C)C)O)C)n3c4c(nc3)c(ncn4)N
InChi:	InChI=1S/C19H30N6O10P2S2/c1-18(2)5-10(19(3,4)25(18)28)7-38-39-37(31,32)35-36(29,30)33-6-11-13(26)14(27)17(34-11)24-9-23-12-15(20)21-8-22-16(12)24/h5,8-9,11,13-14,17,26-28H,6-7H2,1-4H3,(H,29,30)(H,31,32)(H2,20,21,22)/t11-,13-,14-,17-/m1/s1
Definition date:	2018-09-20
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	5'-O-[(S)-hydroxy{[(S)-hydroxy{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}phosphoryl]oxy}phosphoryl]adenosine

H62

H62
Name:	(1~{R},2~{R},3~{R},4~{S},6~{S})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexane-1-carboxylic acid
Formula:	C7 H13 N O5
SMILES:	N[CH]1C[CH](O)[CH](O)[CH](O)[CH]1C(O)=O
InChi:	InChI=1S/C7H13NO5/c8-2-1-3(9)5(10)6(11)4(2)7(12)13/h2-6,9-11H,1,8H2,(H,12,13)/t2-,3-,4+,5+,6+/m0/s1
Definition date:	2018-11-16
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	(1~{R},2~{R},3~{R},4~{S},6~{S})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexane-1-carboxylic acid

H6B

H6B
Name:	(1~{R},2~{R},3~{R},4~{S},5~{S},6~{R})-7-methyl-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid
Formula:	C8 H13 N O5
SMILES:	CN1[CH]2[CH](O)[CH](O)[CH](O)[CH]([CH]12)C(O)=O
InChi:	InChI=1S/C8H13NO5/c1-9-3-2(8(13)14)5(10)7(12)6(11)4(3)9/h2-7,10-12H,1H3,(H,13,14)/t2-,3-,4-,5-,6+,7+,9+/m1/s1
Definition date:	2018-11-16
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	(1~{R},2~{R},3~{R},4~{S},5~{S},6~{R})-7-methyl-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid

H7Q

H7Q
Name:	5'-(cyclopropylmethoxy)-6'-[3-(1,3-dihydroisoindol-2-yl)propoxy]spiro[cyclopentane-1,3'-indole]-2'-amine
Formula:	C27 H33 N3 O2
SMILES:	NC1=Nc2cc(OCCCN3Cc4ccccc4C3)c(OCC5CC5)cc2C16CCCC6
InChi:	InChI=1S/C27H33N3O2/c28-26-27(10-3-4-11-27)22-14-24(32-18-19-8-9-19)25(15-23(22)29-26)31-13-5-12-30-16-20-6-1-2-7-21(20)17-30/h1-2,6-7,14-15,19H,3-5,8-13,16-18H2,(H2,28,29)
Definition date:	2018-11-20
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	5'-(cyclopropylmethoxy)-6'-[3-(1,3-dihydroisoindol-2-yl)propoxy]spiro[cyclopentane-1,3'-indole]-2'-amine

H7T

H7T
Name:	2-[4-[2-[[2-[3-[2-azanyl-5-(cyclopropylmethoxy)-3,3-dimethyl-indol-6-yl]oxypropyl]-1,3-dihydroisoindol-5-yl]oxy]ethyl]-1,2,3-triazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone
Formula:	C42 H58 N8 O4
SMILES:	CC1(C)C(=Nc2cc(OCCCN3Cc4ccc(OCCc5cn(CC(=O)N6CCC(CCN7CCCC7)CC6)nn5)cc4C3)c(OCC8CC8)cc12)N
InChi:	InChI=1S/C42H58N8O4/c1-42(2)36-23-38(54-29-31-6-7-31)39(24-37(36)44-41(42)43)53-20-5-16-48-25-32-8-9-35(22-33(32)26-48)52-21-13-34-27-50(46-45-34)28-40(51)49-18-11-30(12-19-49)10-17-47-14-3-4-15-47/h8-9,22-24,27,30-31H,3-7,10-21,25-26,28-29H2,1-2H3,(H2,43,44)
Definition date:	2018-11-20
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	2-[4-[2-[[2-[3-[2-azanyl-5-(cyclopropylmethoxy)-3,3-dimethyl-indol-6-yl]oxypropyl]-1,3-dihydroisoindol-5-yl]oxy]ethyl]-1,2,3-triazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone

7UR

7UR
Name:	4-[4-cyano-2-[[(2R)-2-(4-fluoranylnaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid
Formula:	C24 H21 F N2 O3
SMILES:	C[CH](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(F)c3ccccc23
InChi:	InChI=1S/C24H21FN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)/t15-/m1/s1
Definition date:	2016-12-27
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	4-[4-cyano-2-[[(2~{R})-2-(4-fluoranylnaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid

BVR

BVR
Name:	[4-[[(2~{R},3~{S})-3-[[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-oxidanyl-4-phenyl-butyl]-(2-methylpropyl)sulfamoyl]phenyl]-oxidanyl-oxidanylidene-boron
Formula:	C27 H36 B N2 O9 S
SMILES:	CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)[B](O)=O
InChi:	InChI=1S/C27H36BN2O9S/c1-18(2)15-30(40(35,36)21-10-8-20(9-11-21)28(33)34)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)39-25-17-38-26-22(25)12-13-37-26/h3-11,18,22-26,31,33H,12-17H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
Definition date:	2018-01-26
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	[4-[[(2~{R},3~{S})-3-[[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-oxidanyl-4-phenyl-butyl]-(2-methylpropyl)sulfamoyl]phenyl]-oxidanyl-oxidanylidene-boron

8VL

8VL
Name:	4-[2-[[(2R)-2-(4-bromanylnaphthalen-1-yl)propanoyl]amino]-4-cyano-phenyl]butanoic acid
Formula:	C24 H21 Br N2 O3
SMILES:	C[CH](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(Br)c3ccccc23
InChi:	InChI=1S/C24H21BrN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)/t15-/m1/s1
Definition date:	2017-10-04
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	4-[2-[[(2~{R})-2-(4-bromanylnaphthalen-1-yl)propanoyl]amino]-4-cyano-phenyl]butanoic acid

91L

91L
Name:	1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
Formula:	C15 H9 N O5
SMILES:	c1(cc(c3c(c1N)C(c2c(cccc2)C3=O)=O)O)C(O)=O
InChi:	InChI=1S/C15H9NO5/c16-12-8(15(20)21)5-9(17)10-11(12)14(19)7-4-2-1-3-6(7)13(10)18/h1-5,17H,16H2,(H,20,21)
Definition date:	2017-11-30
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

91O

91O
Name:	5-chloro-2-methoxy-4[(1Z)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]aminobenzoic acid
Formula:	C18 H16 Cl N O5
SMILES:	c1(cc(c(cc1C(O)=O)Cl)N[C@H]=CC(c2ccc(cc2)OC)=O)OC
InChi:	InChI=1S/C18H16ClNO5/c1-24-12-5-3-11(4-6-12)16(21)7-8-20-15-10-17(25-2)13(18(22)23)9-14(15)19/h3-10,20H,1-2H3,(H,22,23)/b8-7-
Definition date:	2017-11-30
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	5-chloro-2-methoxy-4-{[(1Z)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]amino}benzoic acid

91X

91X
Name:	3-(1H-tetrazol-5-yl)-10lambda~6~-thioxanthene-9,10,10-trione
Formula:	C14 H8 N4 O3 S
SMILES:	c12cc(ccc1C(c3c(S2(=O)=O)cccc3)=O)c4nnnn4
InChi:	InChI=1S/C14H8N4O3S/c19-13-9-3-1-2-4-11(9)22(20,21)12-7-8(5-6-10(12)13)14-15-17-18-16-14/h1-7H,(H,15,16,17,18)
Definition date:	2017-11-30
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	3-(1H-tetrazol-5-yl)-10lambda~6~-thioxanthene-9,10,10-trione

UX4

UX4
Name:	ethyl 4-[(8R)-3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl]carbamoylpiperazine-1-carboxylate
Formula:	C21 H29 N5 O4 S
SMILES:	O=C(OCC)N1CCN(CC1)C(=O)Nc2sc3c(c2C)C(N4C(=N3)CCC(C)CC4)=O
InChi:	InChI=1S/C21H29N5O4S/c1-4-30-21(29)25-11-9-24(10-12-25)20(28)23-17-14(3)16-18(31-17)22-15-6-5-13(2)7-8-26(15)19(16)27/h13H,4-12H2,1-3H3,(H,23,28)/t13-/m1/s1
Definition date:	2017-12-07
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	ethyl 4-{[(8R)-3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl]carbamoyl}piperazine-1-carboxylate

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