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AWN

AWN
Name:	2-(1~{H}-benzimidazol-2-yl)-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]ethanamine
Formula:	C22 H20 Cl N3
SMILES:	Clc1cc(CNCCc2[nH]c3ccccc3n2)ccc1c4ccccc4
InChi:	InChI=1S/C22H20ClN3/c23-19-14-16(10-11-18(19)17-6-2-1-3-7-17)15-24-13-12-22-25-20-8-4-5-9-21(20)26-22/h1-11,14,24H,12-13,15H2,(H,25,26)
Definition date:	2017-08-25
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	2-(1~{H}-benzimidazol-2-yl)-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]ethanamine

B0W

B0W
Name:	4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]benzoic acid
Formula:	C15 H17 N3 O7
SMILES:	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3ccc(cc3)C(O)=O
InChi:	InChI=1S/C15H17N3O7/c19-5-8-9(20)10(21)11(22)12(25-8)14-16-13(17-18-14)6-1-3-7(4-2-6)15(23)24/h1-4,8-12,19-22H,5H2,(H,23,24)(H,16,17,18)/t8-,9-,10+,11-,12-/m1/s1
Definition date:	2017-09-05
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]benzoic acid

B0Z

B0Z
Name:	(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-[4-(trifluoromethyl)phenyl]-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
Formula:	C15 H16 F3 N3 O5
SMILES:	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3ccc(cc3)C(F)(F)F
InChi:	InChI=1S/C15H16F3N3O5/c16-15(17,18)7-3-1-6(2-4-7)13-19-14(21-20-13)12-11(25)10(24)9(23)8(5-22)26-12/h1-4,8-12,22-25H,5H2,(H,19,20,21)/t8-,9-,10+,11-,12-/m1/s1
Definition date:	2017-09-05
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-[4-(trifluoromethyl)phenyl]-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol

DQV

DQV
Name:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
Formula:	C22 H28 N6 O14 P2
SMILES:	O=P(O)(OP(O)(=O)OCC3OC(n1cnc2c1ncnc2N)C(C3O)O)OCC5C(O)C(C(c4cccc(c4)C(=O)N)O5)O
InChi:	InChI=1S/C22H28N6O14P2/c23-19-13-21(26-7-25-19)28(8-27-13)22-17(32)15(30)12(41-22)6-39-44(36,37)42-43(34,35)38-5-11-14(29)16(31)18(40-11)9-2-1-3-10(4-9)20(24)33/h1-4,7-8,11-12,14-18,22,29-32H,5-6H2,(H2,24,33)(H,34,35)(H,36,37)(H2,23,25,26)/t11-,12-,14-,15-,16-,17-,18+,22-/m1/s1
Definition date:	2017-11-01
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

DV4

DV4
Name:	4-{[4-(acetylamino)-1-methyl-1H-pyrrole-2-carbonyl]amino}-1-methyl-N-{4-[(1-methyl-1H-pyrrol-3-yl)amino]-4-oxobutyl}-1H-imidazole-2-carboxamide
Formula:	C22 H28 N8 O4
SMILES:	c2(C(=O)NCCCC(=O)Nc1ccn(C)c1)n(cc(n2)NC(c3cc(cn3C)NC(C)=O)=O)C
InChi:	InChI=1S/C22H28N8O4/c1-14(31)24-16-10-17(29(3)12-16)21(33)27-18-13-30(4)20(26-18)22(34)23-8-5-6-19(32)25-15-7-9-28(2)11-15/h7,9-13H,5-6,8H2,1-4H3,(H,23,34)(H,24,31)(H,25,32)(H,27,33)
Definition date:	2017-11-08
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	4-{[4-(acetylamino)-1-methyl-1H-pyrrole-2-carbonyl]amino}-1-methyl-N-{4-[(1-methyl-1H-pyrrol-3-yl)amino]-4-oxobutyl}-1H-imidazole-2-carboxamide

DY2

DY2
Name:	7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]quinolin-4-ol
Formula:	C23 H17 F3 N2 O3
SMILES:	COc1ccc2c(O)c(C)c(nc2c1)c3cncc(c3)c4ccc(OC(F)(F)F)cc4
InChi:	InChI=1S/C23H17F3N2O3/c1-13-21(28-20-10-18(30-2)7-8-19(20)22(13)29)16-9-15(11-27-12-16)14-3-5-17(6-4-14)31-23(24,25)26/h3-12H,1-2H3,(H,28,29)
Definition date:	2018-02-05
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]quinolin-4-ol

E5E

E5E
Name:	Noradrenaline
Formula:	C8 H12 N O3
SMILES:	[NH3+]C[CH](O)c1ccc(O)c(O)c1
InChi:	InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1/t8-/m0/s1
Definition date:	2018-02-19
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	[(2~{R})-2-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-ethyl]azanium

E7S

E7S
Name:	(5,6-dimethyl-1H-benzimidazol-2-yl)methanol
Formula:	C10 H12 N2 O
SMILES:	c21c(cc(C)c(c1)C)nc(CO)n2
InChi:	InChI=1S/C10H12N2O/c1-6-3-8-9(4-7(6)2)12-10(5-13)11-8/h3-4,13H,5H2,1-2H3,(H,11,12)
Definition date:	2017-12-06
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(5,6-dimethyl-1H-benzimidazol-2-yl)methanol

E7V

E7V
Name:	4-bromo-6-[(3,4-dichlorophenyl)sulfanyl]-1-{[4-(dimethylcarbamoyl)phenyl]methyl}-1H-indole-2-carboxylic acid
Formula:	C25 H19 Br Cl2 N2 O3 S
SMILES:	c32c(cc(Sc1cc(c(Cl)cc1)Cl)cc2Br)n(c(c3)C(O)=O)Cc4ccc(cc4)C(=O)N(C)C
InChi:	InChI=1S/C25H19BrCl2N2O3S/c1-29(2)24(31)15-5-3-14(4-6-15)13-30-22-11-17(34-16-7-8-20(27)21(28)10-16)9-19(26)18(22)12-23(30)25(32)33/h3-12H,13H2,1-2H3,(H,32,33)
Definition date:	2017-12-06
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	4-bromo-6-[(3,4-dichlorophenyl)sulfanyl]-1-{[4-(dimethylcarbamoyl)phenyl]methyl}-1H-indole-2-carboxylic acid

EVY

EVY
Name:	(2S)-2-hexyl-N-[(3S)-2-oxooxolan-3-yl]decanamide
Formula:	C20 H37 N O3
SMILES:	CCCCCCCCC(CCCCCC)C(=O)NC1C(OCC1)=O
InChi:	InChI=1S/C20H37NO3/c1-3-5-7-9-10-12-14-17(13-11-8-6-4-2)19(22)21-18-15-16-24-20(18)23/h17-18H,3-16H2,1-2H3,(H,21,22)/t17-,18-/m0/s1
Definition date:	2018-02-05
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(2S)-2-hexyl-N-[(3S)-2-oxooxolan-3-yl]decanamide

EYA

EYA
Name:	3-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid
Formula:	C12 H12 N2 O3
SMILES:	C=1(N(C)C(=O)c2c(N=1)cccc2)CCC(O)=O
InChi:	InChI=1S/C12H12N2O3/c1-14-10(6-7-11(15)16)13-9-5-3-2-4-8(9)12(14)17/h2-5H,6-7H2,1H3,(H,15,16)
Definition date:	2018-02-12
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	3-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid

EYJ

EYJ
Name:	3-(1,3-benzothiazol-2-yl)propanoic acid
Formula:	C10 H9 N O2 S
SMILES:	C(Cc1sc2c(n1)cccc2)C(O)=O
InChi:	InChI=1S/C10H9NO2S/c12-10(13)6-5-9-11-7-3-1-2-4-8(7)14-9/h1-4H,5-6H2,(H,12,13)
Definition date:	2018-02-12
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	3-(1,3-benzothiazol-2-yl)propanoic acid

EYP

EYP
Name:	3,3'-(benzo[1,2-d:5,4-d']bis[1,3]thiazole-2,6-diyl)dipropanoic acid
Formula:	C14 H12 N2 O4 S2
SMILES:	OC(CCc3sc2c(cc1c(sc(CCC(O)=O)n1)c2)n3)=O
InChi:	InChI=1S/C14H12N2O4S2/c17-13(18)3-1-11-15-7-5-8-10(6-9(7)21-11)22-12(16-8)2-4-14(19)20/h5-6H,1-4H2,(H,17,18)(H,19,20)
Definition date:	2018-02-12
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	3,3'-(benzo[1,2-d:5,4-d']bis[1,3]thiazole-2,6-diyl)dipropanoic acid

EYV

EYV
Name:	(1,3-benzothiazol-2-yl)acetic acid
Formula:	C9 H7 N O2 S
SMILES:	C(C(O)=O)c2sc1c(cccc1)n2
InChi:	InChI=1S/C9H7NO2S/c11-9(12)5-8-10-6-3-1-2-4-7(6)13-8/h1-4H,5H2,(H,11,12)
Definition date:	2018-02-12
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(1,3-benzothiazol-2-yl)acetic acid

EYY

EYY
Name:	3-(quinolin-2-yl)propanoic acid
Formula:	C12 H11 N O2
SMILES:	C(C(O)=O)Cc2ccc1ccccc1n2
InChi:	InChI=1S/C12H11NO2/c14-12(15)8-7-10-6-5-9-3-1-2-4-11(9)13-10/h1-6H,7-8H2,(H,14,15)
Definition date:	2018-02-12
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	3-(quinolin-2-yl)propanoic acid

CFN

CFN
Name:	FE(7)-MO-S(9)-N CLUSTER
Formula:	Fe7 Mo N S9
SMILES:	[N-5]\|1\|2\|3\|4\|5\|[Fe]6\|7S[Fe]\|8\|1S9\|[Fe]%10\|2S[Fe]%11\|3\|S6[Mo]%12\|S%11[Fe]\|4(S[Fe]%13\|5\|S%10[Fe]9S\|8%13)S\|7%12
InChi:	InChI=1S/7Fe.Mo.N.9S
Definition date:	2002-07-23
Last modified:	2018-02-19

Z24

Z24
Name:	(3~{R},5~{R})-1-[2,4-bis(fluoranyl)phenyl]-5-oxidanyl-pyrrolidine-3-carboxylic acid
Formula:	C11 H11 F2 N O3
SMILES:	O[CH]1C[CH](CN1c2ccc(F)cc2F)C(O)=O
InChi:	InChI=1S/C11H11F2NO3/c12-7-1-2-9(8(13)4-7)14-5-6(11(16)17)3-10(14)15/h1-2,4,6,10,15H,3,5H2,(H,16,17)/t6-,10-/m1/s1
Definition date:	2017-04-08
Last modified:	2018-02-16
Release date:	2018-02-21
Identifier:	(3~{R},5~{R})-1-[2,4-bis(fluoranyl)phenyl]-5-oxidanyl-pyrrolidine-3-carboxylic acid

ZQU

ZQU
Name:	Zosuquidar
Formula:	C32 H31 F2 N3 O2
SMILES:	O[CH](COc1cccc2ncccc12)CN3CCN(CC3)C4c5ccccc5[CH]6[CH](c7ccccc47)C6(F)F
InChi:	InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1
Definition date:	2018-02-05
Last modified:	2018-02-16
Release date:	2018-02-21

9S4

9S4
Name:	(2~{S},3~{R},4~{R},5~{R})-3-acetamido-2-[(2~{S})-2,3-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid
Formula:	C11 H17 F N O7
SMILES:	O=C(O)C=1C(F)C(C(C([O+]=1)CC(CO)O)NC(=O)C)O
InChi:	InChI=1S/C11H16FNO7/c1-4(15)13-8-6(2-5(16)3-14)20-10(11(18)19)7(12)9(8)17/h5-9,14,16-17H,2-3H2,1H3,(H-,13,15,18,19)/p+1/t5-,6-,7+,8-,9-/m0/s1
Definition date:	2017-06-07
Last modified:	2018-02-16
Release date:	2018-02-21
Identifier:	(2S,3R,4R,5R)-3-(acetylamino)-6-carboxy-2-[(2S)-2,3-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyranium (non-preferred name)

9TM

9TM
Name:	(2~{R},3~{R},4~{R},5~{R})-3-acetamido-2-[(1~{R},2~{R})-1,2-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid
Formula:	C11 H17 F N O7
SMILES:	O=C(O)C=1C(F)C(C(C([O+]=1)C(O)C(C)O)NC(=O)C)O
InChi:	InChI=1S/C11H16FNO7/c1-3(14)7(16)10-6(13-4(2)15)8(17)5(12)9(20-10)11(18)19/h3,5-8,10,14,16-17H,1-2H3,(H-,13,15,18,19)/p+1/t3-,5-,6-,7-,8+,10-/m1/s1
Definition date:	2017-06-07
Last modified:	2018-02-16
Release date:	2018-02-21
Identifier:	(2R,3R,4R,5R)-3-(acetylamino)-6-carboxy-2-[(1R,2R)-1,2-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyranium (non-preferred name)

9U4

9U4
Name:	3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
Formula:	C27 H33 F2 N7 O2
SMILES:	C1COCCC1n6c2CCN(C(NC)=O)Cc2c(N4CCCc3cc(c(cc34)C(F)F)c5cnn(c5)C)n6
InChi:	InChI=1S/C27H33F2N7O2/c1-30-27(37)34-9-5-23-22(16-34)26(32-36(23)19-6-10-38-11-7-19)35-8-3-4-17-12-20(18-14-31-33(2)15-18)21(25(28)29)13-24(17)35/h12-15,19,25H,3-11,16H2,1-2H3,(H,30,37)
Definition date:	2017-06-09
Last modified:	2018-02-16
Release date:	2018-02-21
Identifier:	3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

9WM

9WM
Name:	(2~{R},3~{R},5~{R})-3-acetamido-5-fluoranyl-2-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid
Formula:	C11 H17 F N O7
SMILES:	OC(=O)C=1C(F)CC(C([O+]=1)C(O)C(CO)O)NC(=O)C
InChi:	InChI=1S/C11H16FNO7/c1-4(15)13-6-2-5(12)9(11(18)19)20-10(6)8(17)7(16)3-14/h5-8,10,14,16-17H,2-3H2,1H3,(H-,13,15,18,19)/p+1/t5-,6-,7-,8-,10-/m1/s1
Definition date:	2017-06-19
Last modified:	2018-02-16
Release date:	2018-02-21
Identifier:	(2R,3R,5R)-3-(acetylamino)-6-carboxy-5-fluoro-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3,4,5-tetrahydropyranium (non-preferred name)

8GK

8GK
Name:	~{N}-oxidanylnaphthalene-1-carboxamide
Formula:	C11 H9 N O2
SMILES:	ONC(=O)c1cccc2ccccc12
InChi:	InChI=1S/C11H9NO2/c13-11(12-14)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,14H,(H,12,13)
Definition date:	2017-02-06
Last modified:	2018-02-16
Release date:	2018-02-21
Identifier:	~{N}-oxidanylnaphthalene-1-carboxamide

B6M

B6M
Name:	(1R,2S,3S,4R,6R)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-alpha-L-altropyranosyl)-beta-L-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-allopyranoside
Formula:	C23 H45 N5 O14
SMILES:	C1(OC(C(C(C1N)O)O)CO)OC2C(CC(N)C(C2OC3OC(C(C3O)OC4C(N)C(C(C(CN)O4)O)O)CO)O)N
InChi:	InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6-,7+,8-,9+,10-,11-,12+,13+,14-,15-,16+,17-,18-,19+,20+,21+,22-,23-/m1/s1
Definition date:	2017-08-02
Last modified:	2018-02-16
Release date:	2018-02-21
Identifier:	(1R,2S,3S,4R,6R)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-alpha-L-altropyranosyl)-beta-L-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-allopyranoside

B9Q

B9Q
Name:	~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(6-methoxypyridin-3-yl)propan-2-yl]cyclopropanecarboxamide
Formula:	C26 H25 F N4 O3
SMILES:	COc1ccc(cn1)[CH](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[CH](C)NC(=O)C5CC5
InChi:	InChI=1S/C26H25FN4O3/c1-16(30-26(32)17-3-4-17)25(18-5-12-24(33-2)28-14-18)34-22-10-11-23-19(13-22)15-29-31(23)21-8-6-20(27)7-9-21/h5-17,25H,3-4H2,1-2H3,(H,30,32)/t16-,25-/m0/s1
Definition date:	2017-09-28
Last modified:	2018-02-16
Release date:	2018-02-21
Identifier:	~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(6-methoxypyridin-3-yl)propan-2-yl]cyclopropanecarboxamide

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