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L56

L56
Name:	[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(3-methylphenyl)pentyl]phosphonic acid
Formula:	C15 H24 N O5 P
SMILES:	O=P(O)(O)CC(CC(=O)N(C)O)CCCc1cc(ccc1)C
InChi:	InChI=1S/C15H24NO5P/c1-12-5-3-6-13(9-12)7-4-8-14(11-22(19,20)21)10-15(17)16(2)18/h3,5-6,9,14,18H,4,7-8,10-11H2,1-2H3,(H2,19,20,21)/t14-/m1/s1
Definition date:	2016-05-03
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(3-methylphenyl)pentyl]phosphonic acid

LC5

LC5
Name:	[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(naphthalen-1-yl)pentyl]phosphonic acid
Formula:	C18 H24 N O5 P
SMILES:	O=C(CC(CP(O)(O)=O)CCCc2c1ccccc1ccc2)N(O)C
InChi:	InChI=1S/C18H24NO5P/c1-19(21)18(20)12-14(13-25(22,23)24)6-4-8-16-10-5-9-15-7-2-3-11-17(15)16/h2-3,5,7,9-11,14,21H,4,6,8,12-13H2,1H3,(H2,22,23,24)/t14-/m1/s1
Definition date:	2016-04-13
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(naphthalen-1-yl)pentyl]phosphonic acid

LC7

LC7
Name:	[(2R)-5-(3-fluorophenyl)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}pentyl]phosphonic acid
Formula:	C14 H21 F N O5 P
SMILES:	O=C(CC(CP(O)(O)=O)CCCc1cc(ccc1)F)N(O)C
InChi:	InChI=1S/C14H21FNO5P/c1-16(18)14(17)9-12(10-22(19,20)21)6-2-4-11-5-3-7-13(15)8-11/h3,5,7-8,12,18H,2,4,6,9-10H2,1H3,(H2,19,20,21)/t12-/m1/s1
Definition date:	2016-04-29
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	[(2R)-5-(3-fluorophenyl)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}pentyl]phosphonic acid

HP5

HP5
Name:	Peroxidized Heme Form 2
Formula:	C34 H32 Fe N4 O6
SMILES:	OOC(c3c(c2C=C1C(=C(CCC(=O)O)C7=N1[Fe]46n2c3C=C5N4=C(C(=C5C)[C@H]=C)C=C8N6C(=C7)C(=C8C)CCC(O)=O)C)C)=C
InChi:	InChI=1S/C34H34N4O6.Fe/c1-7-21-16(2)26-14-31-34(20(6)44-43)19(5)27(38-31)12-24-17(3)22(8-10-32(39)40)29(36-24)15-30-23(9-11-33(41)42)18(4)25(37-30)13-28(21)35-26
Definition date:	2016-08-10
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	{3,3'-[7-ethenyl-12-(1-hydroperoxyethenyl)-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]di(propanoato)(2-)}iron

6DA

6DA
Name:	N-[2-(morpholin-4-yl)ethyl]-6-(8-phenyl-1H-imidazo[4,5-c][1,7]naphthyridin-1-yl)-1,3-benzothiazol-2-amine
Formula:	C28 H25 N7 O S
SMILES:	C(CNc6nc5c(cc(n4cnc3cnc2c(cc(c1ccccc1)nc2)c34)cc5)s6)N7CCOCC7
InChi:	InChI=1S/C28H25N7OS/c1-2-4-19(5-3-1)23-15-21-24(16-30-23)31-17-25-27(21)35(18-32-25)20-6-7-22-26(14-20)37-28(33-22)29-8-9-34-10-12-36-13-11-34/h1-7,14-18H,8-13H2,(H,29,33)
Definition date:	2016-03-17
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	N-[2-(morpholin-4-yl)ethyl]-6-(8-phenyl-1H-imidazo[4,5-c][1,7]naphthyridin-1-yl)-1,3-benzothiazol-2-amine

58V

58V
Name:	(2-chloro-4-{[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone
Formula:	C23 H22 Cl N7 O2
SMILES:	c1cc(cc(c1C(N2CCOCC2)=O)Cl)Nc6c3n(c(cn3)c4cnnc4)cc(C5CC5)n6
InChi:	InChI=1S/C23H22ClN7O2/c24-18-9-16(3-4-17(18)23(32)30-5-7-33-8-6-30)28-21-22-25-12-20(15-10-26-27-11-15)31(22)13-19(29-21)14-1-2-14/h3-4,9-14H,1-2,5-8H2,(H,26,27)(H,28,29)
Definition date:	2015-08-26
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	(2-chloro-4-{[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone

58W

58W
Name:	N-(5-chloro-2,4-dihydroxyphenyl)-1-phenylcyclobutanecarboxamide
Formula:	C17 H16 Cl N O3
SMILES:	c3c(C1(CCC1)C(=O)Nc2cc(Cl)c(O)cc2O)cccc3
InChi:	InChI=1S/C17H16ClNO3/c18-12-9-13(15(21)10-14(12)20)19-16(22)17(7-4-8-17)11-5-2-1-3-6-11/h1-3,5-6,9-10,20-21H,4,7-8H2,(H,19,22)
Definition date:	2015-08-26
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	N-(5-chloro-2,4-dihydroxyphenyl)-1-phenylcyclobutanecarboxamide

5KS

5KS
Name:	3-deoxy-3-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside
Formula:	C28 H30 F2 N6 O8 S
SMILES:	C(C4C(O)C(C(O)C(SC1C(O)C(C(C(O1)CO)O)n3nnc(c2ccc(F)cc2)c3)O4)n5cc(nn5)c6ccc(F)cc6)O
InChi:	InChI=1S/C28H30F2N6O8S/c29-15-5-1-13(2-6-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-3-7-16(30)8-4-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
Definition date:	2015-10-14
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	3-deoxy-3-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside

5KT

5KT
Name:	3-deoxy-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-1-thio-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranoside
Formula:	C24 H28 N6 O8 S3
SMILES:	C(C4C(O)C(C(O)C(SC1C(O)C(C(C(O1)CO)O)n2cc(nn2)c3ccsc3)O4)n5cc(nn5)c6cscc6)O
InChi:	InChI=1S/C24H28N6O8S3/c31-7-15-19(33)17(29-5-13(25-27-29)11-1-3-39-9-11)21(35)23(37-15)41-24-22(36)18(20(34)16(8-32)38-24)30-6-14(26-28-30)12-2-4-40-10-12/h1-6,9-10,15-24,31-36H,7-8H2/t15-,16-,17+,18+,19+,20+,21-,22-,23+,24+/m1/s1
Definition date:	2015-10-14
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	3-deoxy-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-1-thio-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranoside

6J8

6J8
Name:	[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(4-methoxyphenyl)pentyl]phosphonic acid
Formula:	C15 H24 N O6 P
SMILES:	C(C(CC(=O)N(C)O)CCCc1ccc(OC)cc1)P(O)(O)=O
InChi:	InChI=1S/C15H24NO6P/c1-16(18)15(17)10-13(11-23(19,20)21)5-3-4-12-6-8-14(22-2)9-7-12/h6-9,13,18H,3-5,10-11H2,1-2H3,(H2,19,20,21)/t13-/m1/s1
Definition date:	2016-04-14
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(4-methoxyphenyl)pentyl]phosphonic acid

6JB

6JB
Name:	[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(3-methoxyphenyl)pentyl]phosphonic acid
Formula:	C15 H24 N O6 P
SMILES:	C(P(O)(=O)O)C(CC(=O)N(C)O)CCCc1cc(OC)ccc1
InChi:	InChI=1S/C15H24NO6P/c1-16(18)15(17)10-13(11-23(19,20)21)7-3-5-12-6-4-8-14(9-12)22-2/h4,6,8-9,13,18H,3,5,7,10-11H2,1-2H3,(H2,19,20,21)/t13-/m1/s1
Definition date:	2016-04-14
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(3-methoxyphenyl)pentyl]phosphonic acid

6LB

6LB
Name:	4-ethylmorpholine
Formula:	C6 H13 N O
SMILES:	CCN1CCOCC1
InChi:	InChI=1S/C6H13NO/c1-2-7-3-5-8-6-4-7/h2-6H2,1H3
Definition date:	2016-04-29
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	4-ethylmorpholine

6LR

6LR
Name:	morpholine
Formula:	C4 H9 N O
SMILES:	N1CCOCC1
InChi:	InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2
Definition date:	2016-05-03
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	morpholine

6MY

6MY
Name:	(1S)-1,5-anhydro-1-(5-phenyl-1H-imidazol-2-yl)-D-glucitol
Formula:	C15 H18 N2 O5
SMILES:	c1(ccccc1)c3nc(C2OC(CO)C(O)C(C2O)O)nc3
InChi:	InChI=1S/C15H18N2O5/c18-7-10-11(19)12(20)13(21)14(22-10)15-16-6-9(17-15)8-4-2-1-3-5-8/h1-6,10-14,18-21H,7H2,(H,16,17)/t10-,11-,12+,13-,14-/m1/s1
Definition date:	2016-05-10
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	(1S)-1,5-anhydro-1-(5-phenyl-1H-imidazol-2-yl)-D-glucitol

6NE

6NE
Name:	(1S)-1,5-anhydro-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]-D-glucitol
Formula:	C19 H20 N2 O5
SMILES:	c2(cc1ccccc1cc2)c4nc(C3OC(CO)C(O)C(C3O)O)nc4
InChi:	InChI=1S/C19H20N2O5/c22-9-14-15(23)16(24)17(25)18(26-14)19-20-8-13(21-19)12-6-5-10-3-1-2-4-11(10)7-12/h1-8,14-18,22-25H,9H2,(H,20,21)/t14-,15-,16+,17-,18-/m1/s1
Definition date:	2016-05-11
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	(1S)-1,5-anhydro-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]-D-glucitol

6QA

6QA
Name:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 5-[(2~{R},3~{R},5~{R},6~{S})-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxypentanethioate
Formula:	C32 H54 N7 O21 P3 S
SMILES:	C[CH]1O[CH](OCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)[CH](O)C[CH]1O
InChi:	InChI=1S/C32H54N7O21P3S/c1-17-18(40)12-19(41)31(57-17)54-10-5-4-6-22(43)64-11-9-34-21(42)7-8-35-29(46)26(45)32(2,3)14-56-63(52,53)60-62(50,51)55-13-20-25(59-61(47,48)49)24(44)30(58-20)39-16-38-23-27(33)36-15-37-28(23)39/h15-20,24-26,30-31,40-41,44-45H,4-14H2,1-3H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t17-,18+,19+,20+,24+,25+,26-,30+,31+/m0/s1
Definition date:	2016-05-23
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 5-[(2~{R},3~{R},5~{R},6~{S})-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxypentanethioate

6RC

6RC
Name:	4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine
Formula:	C26 H27 N7 O3
SMILES:	COCCn1cc(cn1)c2cnc(N3CCOCC3)c4nc(COc5ccc6ccccc6n5)cn24
InChi:	InChI=1S/C26H27N7O3/c1-34-11-10-32-16-20(14-28-32)23-15-27-25(31-8-12-35-13-9-31)26-29-21(17-33(23)26)18-36-24-7-6-19-4-2-3-5-22(19)30-24/h2-7,14-17H,8-13,18H2,1H3
Definition date:	2016-06-01
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine

6RQ

6RQ
Name:	5,6-dimethyl-1~{H}-benzimidazol-2-amine
Formula:	C9 H11 N3
SMILES:	Cc1cc2[nH]c(N)nc2cc1C
InChi:	InChI=1S/C9H11N3/c1-5-3-7-8(4-6(5)2)12-9(10)11-7/h3-4H,1-2H3,(H3,10,11,12)
Definition date:	2016-06-08
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	5,6-dimethyl-1~{H}-benzimidazol-2-amine

ZMP

ZMP
Name:	S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] tetradecanethioate
Formula:	C25 H49 N2 O8 P S
SMILES:	OP(=O)(OCC(C(C(NCCC(=O)NCCSC(=O)CCCCCCCCCCCCC)=O)O)(C)C)O
InChi:	InChI=1S/C25H49N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29)37-19-18-26-21(28)16-17-27-24(31)23(30)25(2,3)20-35-36(32,33)34/h23,30H,4-20H2,1-3H3,(H,26,28)(H,27,31)(H2,32,33,34)/t23-/m1/s1
Definition date:	2008-09-19
Last modified:	2016-08-16
Identifier:	S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] tetradecanethioate

5BZ

5BZ
Name:	[(1~{R})-1-[[(2~{S})-2-(hex-5-ynoylamino)-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid
Formula:	C20 H29 B N2 O4
SMILES:	CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)CCCC#C)B(O)O
InChi:	InChI=1S/C20H29BN2O4/c1-4-5-7-12-19(24)22-17(14-16-10-8-6-9-11-16)20(25)23-18(21(26)27)13-15(2)3/h1,6,8-11,15,17-18,26-27H,5,7,12-14H2,2-3H3,(H,22,24)(H,23,25)/t17-,18-/m0/s1
Definition date:	2015-09-04
Last modified:	2016-08-16
Release date:	2015-10-28
Identifier:	[(1~{R})-1-[[(2~{S})-2-(hex-5-ynoylamino)-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid

S16

S16
Name:	3-{[(4-chlorophenyl)carbamoyl]amino}benzoic acid
Formula:	C14 H11 Cl N2 O3
SMILES:	OC(c1cc(ccc1)NC(Nc2ccc(Cl)cc2)=O)=O
InChi:	InChI=1S/C14H11ClN2O3/c15-10-4-6-11(7-5-10)16-14(20)17-12-3-1-2-9(8-12)13(18)19/h1-8H,(H,18,19)(H2,16,17,20)
Definition date:	2016-02-18
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	3-{[(4-chlorophenyl)carbamoyl]amino}benzoic acid

YPE

YPE
Name:	4-[8-(4-hydroxybut-1-yn-1-yl)pyren-1-yl]but-3-yn-1-yl dihydrogen phosphate
Formula:	C24 H19 O5 P
SMILES:	O(P(O)(O)=O)CCC#Cc1ccc3c2c1ccc4c2c(cc3)ccc4C#CCCO
InChi:	InChI=1S/C24H19O5P/c25-15-3-1-5-17-7-9-19-11-12-20-10-8-18(6-2-4-16-29-30(26,27)28)22-14-13-21(17)23(19)24(20)22/h7-14,25H,3-4,15-16H2,(H2,26,27,28)
Definition date:	2016-01-18
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	4-[8-(4-hydroxybut-1-yn-1-yl)pyren-1-yl]but-3-yn-1-yl dihydrogen phosphate

YPF

YPF
Name:	4-[6-(4-oxidanylbut-1-ynyl)phenanthren-3-yl]but-3-ynyl dihydrogen phosphate
Formula:	C22 H19 O5 P
SMILES:	OCCC#Cc1ccc2ccc3ccc(cc3c2c1)C#CCCO[P](O)(O)=O
InChi:	InChI=1S/C22H19O5P/c23-13-3-1-5-17-7-9-19-11-12-20-10-8-18(16-22(20)21(19)15-17)6-2-4-14-27-28(24,25)26/h7-12,15-16,23H,3-4,13-14H2,(H2,24,25,26)
Definition date:	2016-07-22
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	4-[6-(4-oxidanylbut-1-ynyl)phenanthren-3-yl]but-3-ynyl dihydrogen phosphate

R3Z

R3Z
Name:	1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
Formula:	C15 H12 N2 O5 S
SMILES:	c1ccc2c(c1)OCC(O2)CN4c3ccsc3C(=O)N(C4=O)O
InChi:	InChI=1S/C15H12N2O5S/c18-14-13-10(5-6-23-13)16(15(19)17(14)20)7-9-8-21-11-3-1-2-4-12(11)22-9/h1-6,9,20H,7-8H2/t9-/m0/s1
Definition date:	2016-02-04
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione

LRI

LRI
Name:	6-chloro-N~4~-cyclopropyl-N~4~-[(thiophen-2-yl)methyl]pyrimidine-2,4-diamine
Formula:	C12 H13 Cl N4 S
SMILES:	c1c(scc1)CN(C2CC2)c3nc(nc(c3)Cl)N
InChi:	InChI=1S/C12H13ClN4S/c13-10-6-11(16-12(14)15-10)17(8-3-4-8)7-9-2-1-5-18-9/h1-2,5-6,8H,3-4,7H2,(H2,14,15,16)
Definition date:	2016-03-19
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	6-chloro-N~4~-cyclopropyl-N~4~-[(thiophen-2-yl)methyl]pyrimidine-2,4-diamine

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