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9PM

9PM
Name:	4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-chlorobenzonitrile
Formula:	C19 H17 Cl N4
SMILES:	N#Cc1ccc(cc1Cl)CCNCc2cc3c(cc2)ccc(N)n3
InChi:	InChI=1S/C19H17ClN4/c20-17-9-13(1-4-16(17)11-21)7-8-23-12-14-2-3-15-5-6-19(22)24-18(15)10-14/h1-6,9-10,23H,7-8,12H2,(H2,22,24)
Definition date:	2017-05-24
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-chlorobenzonitrile

9TT

9TT
Name:	1-methylindol-5-amine
Formula:	C9 H10 N2
SMILES:	Cn1ccc2cc(N)ccc12
InChi:	InChI=1S/C9H10N2/c1-11-5-4-7-6-8(10)2-3-9(7)11/h2-6H,10H2,1H3
Definition date:	2017-07-11
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	1-methylindol-5-amine

9TW

9TW
Name:	3-chloranyl-4-fluoranyl-benzamide
Formula:	C7 H5 Cl F N O
SMILES:	NC(=O)c1ccc(F)c(Cl)c1
InChi:	InChI=1S/C7H5ClFNO/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H2,10,11)
Definition date:	2017-07-12
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	3-chloranyl-4-fluoranyl-benzamide

9TZ

9TZ
Name:	5-fluoranyl-2-methyl-benzoic acid
Formula:	C8 H7 F O2
SMILES:	Cc1ccc(F)cc1C(O)=O
InChi:	InChI=1S/C8H7FO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
Definition date:	2017-07-12
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	5-fluoranyl-2-methyl-benzoic acid

9VY

9VY
Name:	2-(4-fluorophenyl)-5-(11-fluoro-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
Formula:	C32 H24 F2 N4 O5 S
SMILES:	n4c2c(OCn3c1cccc(c1cc23)F)ccc4c7cc6c(C(NC)=O)c(c5ccc(cc5)F)oc6cc7N(C)S(C)(=O)=O
InChi:	InChI=1S/C32H24F2N4O5S/c1-35-32(39)29-21-13-20(25(37(2)44(3,40)41)15-28(21)43-31(29)17-7-9-18(33)10-8-17)23-11-12-27-30(36-23)26-14-19-22(34)5-4-6-24(19)38(26)16-42-27/h4-15H,16H2,1-3H3,(H,35,39)
Definition date:	2017-06-15
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	2-(4-fluorophenyl)-5-(11-fluoro-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

M62

M62
Name:	7-{[(3-fluorophenyl)amino]methyl}quinolin-2-amine
Formula:	C16 H14 F N3
SMILES:	n1c2c(ccc1N)ccc(c2)CNc3cc(ccc3)F
InChi:	InChI=1S/C16H14FN3/c17-13-2-1-3-14(9-13)19-10-11-4-5-12-6-7-16(18)20-15(12)8-11/h1-9,19H,10H2,(H2,18,20)
Definition date:	2017-05-23
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	7-{[(3-fluorophenyl)amino]methyl}quinolin-2-amine

7K0

7K0
Name:	(2~{S})-2-[[(2~{S})-3-azanyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]-4-methyl-pentanoic acid
Formula:	C18 H29 N4 O7 P
SMILES:	CC(C)C[CH](NC(=O)[CH](CN)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
InChi:	InChI=1S/C18H29N4O7P/c1-12(2)8-14(17(24)25)21-16(23)15(9-19)22-30(27,28)11-20-18(26)29-10-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11,19H2,1-2H3,(H,20,26)(H,21,23)(H,24,25)(H2,22,27,28)/t14-,15-/m0/s1
Definition date:	2016-11-03
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	(2~{S})-2-[[(2~{S})-3-azanyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]-4-methyl-pentanoic acid

A6S

A6S
Name:	1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine
Formula:	C28 H30 F N3 O
SMILES:	c1cc(F)cc4c1c(cn4c3ccnc(c2cccc(OC)c2)c3)CNCC5CCCCC5
InChi:	InChI=1S/C28H30FN3O/c1-33-25-9-5-8-21(14-25)27-16-24(12-13-31-27)32-19-22(26-11-10-23(29)15-28(26)32)18-30-17-20-6-3-2-4-7-20/h5,8-16,19-20,30H,2-4,6-7,17-18H2,1H3
Definition date:	2017-07-07
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine

A7Y

A7Y
Name:	N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide
Formula:	C29 H28 Cl N3 O2
SMILES:	c5(ccc(CN1CC(CC1)N(C)C(c4c2ccccc2nc(c3cc(ccc3)OC)c4)=O)cc5)Cl
InChi:	InChI=1S/C29H28ClN3O2/c1-32(23-14-15-33(19-23)18-20-10-12-22(30)13-11-20)29(34)26-17-28(21-6-5-7-24(16-21)35-2)31-27-9-4-3-8-25(26)27/h3-13,16-17,23H,14-15,18-19H2,1-2H3/t23-/m1/s1
Definition date:	2017-07-10
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide

P64

P64
Name:	7-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]quinolin-2-amine
Formula:	C20 H24 N4
SMILES:	CN(c1ccc(cc1)CCNCc2cc3c(cc2)ccc(N)n3)C
InChi:	InChI=1S/C20H24N4/c1-24(2)18-8-4-15(5-9-18)11-12-22-14-16-3-6-17-7-10-20(21)23-19(17)13-16/h3-10,13,22H,11-12,14H2,1-2H3,(H2,21,23)
Definition date:	2017-05-24
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	7-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]quinolin-2-amine

P94

P94
Name:	4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)benzonitrile
Formula:	C19 H18 N4
SMILES:	N#Cc3ccc(CCNCc1cc2c(cc1)ccc(N)n2)cc3
InChi:	InChI=1S/C19H18N4/c20-12-15-3-1-14(2-4-15)9-10-22-13-16-5-6-17-7-8-19(21)23-18(17)11-16/h1-8,11,22H,9-10,13H2,(H2,21,23)
Definition date:	2017-05-24
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)benzonitrile

8VS

8VS
Name:	4-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phenylalanyl-3-bromo-N-methyl-L-phenylalaninamide
Formula:	C34 H39 Br N4 O4
SMILES:	N(C(C(c1ccccc1)C2CCCCC2)=O)C(C(=O)NC(C(=O)NC)Cc3cc(ccc3)Br)Cc4ccc(cc4)C(=O)N
InChi:	InChI=1S/C34H39BrN4O4/c1-37-32(41)28(21-23-9-8-14-27(35)19-23)38-33(42)29(20-22-15-17-26(18-16-22)31(36)40)39-34(43)30(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2,4-5,8-11,14-19,25,28-30H,3,6-7,12-13,20-21H2,1H3,(H2,36,40)(H,37,41)(H,38,42)(H,39,43)/t28-,29-,30-/m0/s1
Definition date:	2017-03-07
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	4-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phenylalanyl-3-bromo-N-methyl-L-phenylalaninamide

89R

89R
Name:	fluorinated heme
Formula:	C34 H33 F3 Fe N4 O4
SMILES:	CCc1c(C)c2C=C3N=C(C=C4[N]5[Fe]n2c1C=C6N=C(C=C5C(=C4CCC(O)=O)C)C(=C6C(F)(F)F)CC)C(=C3C)CCC(O)=O
InChi:	InChI=1S/C34H35F3N4O4.Fe/c1-6-19-16(3)23-12-24-17(4)21(8-10-31(42)43)28(39-24)14-29-22(9-11-32(44)45)18(5)25(40-29)13-27-20(7-2)33(34(35,36)37)30(41-27)15-26(19)38-23
Definition date:	2017-05-23
Last modified:	2017-08-11
Release date:	2017-08-16

99E

99E
Name:	~{N}-[[2,8-bis(oxidanyl)naphthalen-1-yl]methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide
Formula:	C21 H22 N2 O4
SMILES:	CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2c(O)ccc3cccc(O)c23
InChi:	InChI=1S/C21H22N2O4/c1-4-14-18(12(3)24)11(2)23-20(14)21(27)22-10-15-16(25)9-8-13-6-5-7-17(26)19(13)15/h5-9,23,25-26H,4,10H2,1-3H3,(H,22,27)
Definition date:	2017-04-28
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	~{N}-[[2,8-bis(oxidanyl)naphthalen-1-yl]methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide

6YB

6YB
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-(2-carbamimidamidoethyl)amino]-2-azanyl-butanoic acid
Formula:	C17 H28 N10 O5
SMILES:	N[CH](CCN(CCNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
InChi:	InChI=1S/C17H28N10O5/c18-8(16(30)31)1-3-26(4-2-22-17(20)21)5-9-11(28)12(29)15(32-9)27-7-25-10-13(19)23-6-24-14(10)27/h6-9,11-12,15,28-29H,1-5,18H2,(H,30,31)(H2,19,23,24)(H4,20,21,22)/t8-,9+,11+,12+,15+/m0/s1
Definition date:	2016-07-22
Last modified:	2017-08-11
Release date:	2017-08-16
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-(2-carbamimidamidoethyl)amino]-2-azanyl-butanoic acid

6YH

6YH
Name:	4-[2-(benzimidazol-1-yl)ethanoyl]benzenesulfonamide
Formula:	C15 H13 N3 O3 S
SMILES:	N[S](=O)(=O)c1ccc(cc1)C(=O)Cn2cnc3ccccc23
InChi:	InChI=1S/C15H13N3O3S/c16-22(20,21)12-7-5-11(6-8-12)15(19)9-18-10-17-13-3-1-2-4-14(13)18/h1-8,10H,9H2,(H2,16,20,21)
Definition date:	2016-07-26
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	4-[2-(benzimidazol-1-yl)ethanoyl]benzenesulfonamide

6YP

6YP
Name:	4-butylbenzenesulfonamide
Formula:	C10 H15 N O2 S
SMILES:	CCCCc1ccc(cc1)[S](N)(=O)=O
InChi:	InChI=1S/C10H15NO2S/c1-2-3-4-9-5-7-10(8-6-9)14(11,12)13/h5-8H,2-4H2,1H3,(H2,11,12,13)
Definition date:	2016-07-27
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	4-butylbenzenesulfonamide

6YQ

6YQ
Name:	4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesulfonamide
Formula:	C15 H12 Cl N3 O3 S
SMILES:	N[S](=O)(=O)c1ccc(cc1Cl)C(=O)Cn2cnc3ccccc23
InChi:	InChI=1S/C15H12ClN3O3S/c16-11-7-10(5-6-15(11)23(17,21)22)14(20)8-19-9-18-12-3-1-2-4-13(12)19/h1-7,9H,8H2,(H2,17,21,22)
Definition date:	2016-07-27
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesulfonamide

6YU

6YU
Name:	FAD-MDL72527 adduct
Formula:	C39 H53 N11 O15 P2
SMILES:	CC(=CC=NCCCCNC[CH]=[C]=[CH2])N1c2cc(C)c(C)cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6
InChi:	InChI=1S/C39H53N11O15P2/c1-5-6-10-41-11-7-8-12-42-13-9-23(4)50-25-15-22(3)21(2)14-24(25)48(36-30(50)37(56)47-39(57)46-36)16-26(51)31(53)27(52)17-62-66(58,59)65-67(60,61)63-18-28-32(54)33(55)38(64-28)49-20-45-29-34(40)43-19-44-35(29)49/h6,9,13-15,19-20,26-28,31-33,38,41,51-55H,1,7-8,10-12,16-18H2,2-4H3,(H,58,59)(H,60,61)(H2,40,43,44)(H2,46,47,56,57)/b23-9+,42-13+/t26-,27+,28+,31-,32+,33+,38+/m0/s1
Definition date:	2016-07-27
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(~{E})-4-[4-(buta-2,3-dienylamino)butylimino]but-2-en-2-yl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate

6Z9

6Z9
Name:	3-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Formula:	C18 H19 F3 N2 O5 S2
SMILES:	N[S](=O)(=O)c1c(F)c(F)c(c(N[CH]2CCCc3ccccc23)c1F)[S](=O)(=O)CCO
InChi:	InChI=1S/C18H19F3N2O5S2/c19-13-14(20)18(29(25,26)9-8-24)16(15(21)17(13)30(22,27)28)23-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12,23-24H,3,5,7-9H2,(H2,22,27,28)/t12-/m0/s1
Definition date:	2016-07-28
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	2,3,6-tris(fluoranyl)-4-(2-hydroxyethylsulfonyl)-5-[[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide

LAA

LAA
Name:	(3R)-3-hydroxy-L-alpha-asparagine
Formula:	C4 H8 N2 O4
SMILES:	O=C(N)C(N)C(O)C(=O)O
InChi:	InChI=1S/C4H8N2O4/c5-1(3(6)8)2(7)4(9)10/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2+/m0/s1
Definition date:	2008-03-26
Last modified:	2017-08-09
Identifier:	(3R)-3-hydroxy-L-alpha-asparagine

7A2

7A2
Name:	3-C-carboxy-2-deoxy-L-threo-pentaric acid
Formula:	C6 H8 O8
SMILES:	C(CC(C(O)C(O)=O)(C(=O)O)O)(=O)O
InChi:	InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6-/m0/s1
Definition date:	2016-09-20
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	3-C-carboxy-2-deoxy-L-threo-pentaric acid

7A3

7A3
Name:	3-C-carboxy-2-deoxy-D-erythro-pentaric acid
Formula:	C6 H8 O8
SMILES:	OC(CC(=O)O)(C(C(O)=O)O)C(O)=O
InChi:	InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m1/s1
Definition date:	2016-09-20
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	3-C-carboxy-2-deoxy-D-erythro-pentaric acid

7A4

7A4
Name:	[(1Z)-5-fluoro-2-methyl-1-{[4-(propan-2-yl)phenyl]methylidene}-1H-inden-3-yl]acetic acid
Formula:	C22 H21 F O2
SMILES:	c3(ccc(/C=C2/C(C)=C(CC(O)=O)c1cc(ccc12)F)cc3)C(C)C
InChi:	InChI=1S/C22H21FO2/c1-13(2)16-6-4-15(5-7-16)10-19-14(3)20(12-22(24)25)21-11-17(23)8-9-18(19)21/h4-11,13H,12H2,1-3H3,(H,24,25)/b19-10-
Definition date:	2016-09-20
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	[(1Z)-5-fluoro-2-methyl-1-{[4-(propan-2-yl)phenyl]methylidene}-1H-inden-3-yl]acetic acid

7B1

7B1
Name:	N-(5-sulfamoyl-1,3-benzoxazol-2-yl)benzamide
Formula:	C14 H11 N3 O4 S
SMILES:	c1ccc(cc1)C(Nc3oc2ccc(cc2n3)S(N)(=O)=O)=O
InChi:	InChI=1S/C14H11N3O4S/c15-22(19,20)10-6-7-12-11(8-10)16-14(21-12)17-13(18)9-4-2-1-3-5-9/h1-8H,(H2,15,19,20)(H,16,17,18)
Definition date:	2016-09-27
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	N-(5-sulfamoyl-1,3-benzoxazol-2-yl)benzamide

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