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5XO

5XO
Name:	(S)-2-Amino-3-(5-(2-(3-methylbenzyl)-2H-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl)propanoic acid
Formula:	C15 H16 N6 O4
SMILES:	C=1(C(NOC=1c2nnn(n2)Cc3cc(ccc3)C)=O)CC(N)C(=O)O
InChi:	InChI=1S/C15H16N6O4/c1-8-3-2-4-9(5-8)7-21-18-13(17-20-21)12-10(14(22)19-25-12)6-11(16)15(23)24/h2-5,11H,6-7,16H2,1H3,(H,19,22)(H,23,24)/t11-/m0/s1
Definition date:	2015-12-22
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	3-{5-[2-(3-methylbenzyl)-2H-tetrazol-5-yl]-3-oxo-2,3-dihydro-1,2-oxazol-4-yl}-L-alanine

5XP

5XP
Name:	(2~{S})-3-[5-[2-[[3-(aminomethyl)phenyl]methyl]-1,2,3,4-tetrazol-5-yl]-3-oxidanyl-1,2-oxazol-4-yl]-2-azanyl-propanoic acid
Formula:	C15 H17 N7 O4
SMILES:	NCc1cccc(Cn2nnc(n2)c3onc(O)c3C[CH](N)C(O)=O)c1
InChi:	InChI=1S/C15H17N7O4/c16-6-8-2-1-3-9(4-8)7-22-19-13(18-21-22)12-10(14(23)20-26-12)5-11(17)15(24)25/h1-4,11H,5-7,16-17H2,(H,20,23)(H,24,25)/t11-/m0/s1
Definition date:	2015-12-22
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	(2~{S})-3-[5-[2-[[3-(aminomethyl)phenyl]methyl]-1,2,3,4-tetrazol-5-yl]-3-oxidanyl-1,2-oxazol-4-yl]-2-azanyl-propanoic acid

RNE

RNE
Name:	(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
Formula:	C20 H31 N
SMILES:	CC(=CCN)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChi:	InChI=1S/C20H31N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13H,7,10,14-15,21H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
Definition date:	2016-01-05
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine

A2H

A2H
Name:	4-Chloro-3-aminomethyl-7-[ethoxy]-3H-benzo[C][1,2]oxaborol-1-ol modified adenosine
Formula:	C20 H22 B Cl N6 O9 P
SMILES:	CCOc1ccc(Cl)c2[CH](CN)O[B-]3(O[CH]4[CH](CO[P]([O-])([O-])=O)O[CH]([CH]4O3)n5cnc6c(N)ncnc56)c12
InChi:	InChI=1S/C20H24BClN6O9P/c1-2-32-10-4-3-9(22)13-11(5-23)35-21(14(10)13)36-16-12(6-33-38(29,30)31)34-20(17(16)37-21)28-8-27-15-18(24)25-7-26-19(15)28/h3-4,7-8,11-12,16-17,20H,2,5-6,23H2,1H3,(H2,24,25,26)(H2,29,30,31)/q-1/p-2/t11-,12-,16-,17-,20-,21+/m1/s1
Definition date:	2015-02-03
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	[(1S,5R,6R,7'S,8R)-7'-(aminomethyl)-6-(6-aminopurin-9-yl)-5'-chloranyl-2'-ethoxy-spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl phosphate

A52

A52
Name:	3-AMINOMETHYL-7-(ETHOXY)-3H-BENZO[C][1,2]OXABOROL-1-OL modified adenosine
Formula:	C20 H23 B N6 O9 P
SMILES:	CCOc1cccc2[CH](CN)O[B-]3(O[CH]4[CH](CO[P]([O-])([O-])=O)O[CH]([CH]4O3)n5cnc6c(N)ncnc56)c12
InChi:	InChI=1S/C20H25BN6O9P/c1-2-31-11-5-3-4-10-12(6-22)34-21(14(10)11)35-16-13(7-32-37(28,29)30)33-20(17(16)36-21)27-9-26-15-18(23)24-8-25-19(15)27/h3-5,8-9,12-13,16-17,20H,2,6-7,22H2,1H3,(H2,23,24,25)(H2,28,29,30)/q-1/p-2/t12-,13-,16-,17-,20-,21+/m1/s1
Definition date:	2015-02-03
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	[(1S,5R,6R,7'S,8R)-7'-(aminomethyl)-6-(6-aminopurin-9-yl)-2'-ethoxy-spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl phosphate

7F1

7F1
Name:	(2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide
Formula:	C36 H46 N6 O6 S
SMILES:	CC(C)C[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)CN3CCOCC3)C(=O)N[CH](Cc4c[nH]c5ccccc45)C=C[S](C)(=O)=O
InChi:	InChI=1S/C36H46N6O6S/c1-24(2)18-32(35(44)39-27(12-17-49(3,46)47)19-25-21-37-30-10-6-4-8-28(25)30)41-36(45)33(40-34(43)23-42-13-15-48-16-14-42)20-26-22-38-31-11-7-5-9-29(26)31/h4-12,17,21-22,24,27,32-33,37-38H,13-16,18-20,23H2,1-3H3,(H,39,44)(H,40,43)(H,41,45)/t27-,32+,33+/m1/s1
Definition date:	2015-11-04
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	(2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide

61G

61G
Name:	2-methylbuta-1,3-diene
Formula:	C5 H8
SMILES:	CC(=C)[C@H]=C
InChi:	InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3
Definition date:	2016-01-13
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	2-methylbuta-1,3-diene

61H

61H
Name:	(1R)-1,4-anhydro-2-deoxy-5-O-[(S)-hydroxy(oxido)-lambda~5~-phosphanyl]-1-phenanthren-2-yl-D-erythro-pentitol
Formula:	C19 H19 O5 P
SMILES:	P(=O)(O)OCC4OC(c3cc2ccc1ccccc1c2cc3)CC4O
InChi:	InChI=1S/C19H19O5P/c20-17-10-18(24-19(17)11-23-25(21)22)14-7-8-16-13(9-14)6-5-12-3-1-2-4-15(12)16/h1-9,17-20,25H,10-11H2,(H,21,22)/t17-,18+,19+/m0/s1
Definition date:	2016-01-13
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	(1R)-1,4-anhydro-2-deoxy-5-O-[(S)-hydroxy(oxido)-lambda~5~-phosphanyl]-1-phenanthren-2-yl-D-erythro-pentitol

65U

65U
Name:	5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
Formula:	C21 H19 N3 O4
SMILES:	c1(ccccc1)Cc4cc(C(NC3COc2ccccc2N(C)C3=O)=O)no4
InChi:	InChI=1S/C21H19N3O4/c1-24-18-9-5-6-10-19(18)27-13-17(21(24)26)22-20(25)16-12-15(28-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
Definition date:	2016-02-01
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide

68F

68F
Name:	(2S,3S,4R,5S,2'S,3'S,4'R,5'S)-2,2'-(butane-1,4-diyl)bis(5-methylpyrrolidine-3,4-diol)
Formula:	C14 H28 N2 O4
SMILES:	OC1C(NC(C1O)C)CCCCC2NC(C)C(O)C2O
InChi:	InChI=1S/C14H28N2O4/c1-7-11(17)13(19)9(15-7)5-3-4-6-10-14(20)12(18)8(2)16-10/h7-20H,3-6H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-/m0/s1
Definition date:	2016-02-17
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	(2S,3S,4R,5S,2'S,3'S,4'R,5'S)-2,2'-(butane-1,4-diyl)bis(5-methylpyrrolidine-3,4-diol)

6ZX

6ZX
Name:	(E)-3-(4-chlorophenyl)but-2-enoic acid
Formula:	C10 H9 Cl O2
SMILES:	CC(=CC(O)=O)c1ccc(Cl)cc1
InChi:	InChI=1S/C10H9ClO2/c1-7(6-10(12)13)8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)/b7-6+
Definition date:	2015-10-28
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	(E)-3-(4-chlorophenyl)but-2-enoic acid

46V

46V
Name:	1-(4-bromo-2-chlorophenyl)-3-methylthiourea
Formula:	C8 H8 Br Cl N2 S
SMILES:	Brc1cc(Cl)c(NC(=S)NC)cc1
InChi:	InChI=1S/C8H8BrClN2S/c1-11-8(13)12-7-3-2-5(9)4-6(7)10/h2-4H,1H3,(H2,11,12,13)
Definition date:	2015-02-11
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	1-(4-bromo-2-chlorophenyl)-3-methylthiourea

46W

46W
Name:	4-methylpiperidine-1-carboximidamide
Formula:	C7 H15 N3
SMILES:	[N@H]=C(N)N1CCC(C)CC1
InChi:	InChI=1S/C7H15N3/c1-6-2-4-10(5-3-6)7(8)9/h6H,2-5H2,1H3,(H3,8,9)
Definition date:	2015-02-11
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	4-methylpiperidine-1-carboximidamide

46X

46X
Name:	3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile
Formula:	C8 H11 N5
SMILES:	N#Cc2c(N1CCCC1)nnc2N
InChi:	InChI=1S/C8H11N5/c9-5-6-7(10)11-12-8(6)13-3-1-2-4-13/h1-4H2,(H3,10,11,12)
Definition date:	2015-02-11
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile

47A

47A
Name:	2-amino-1-(4-bromophenyl)ethanone
Formula:	C8 H8 Br N O
SMILES:	O=C(c1ccc(Br)cc1)CN
InChi:	InChI=1S/C8H8BrNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4H,5,10H2
Definition date:	2015-02-11
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	2-amino-1-(4-bromophenyl)ethanone

47B

47B
Name:	3-(3,4-difluorophenyl)imidazo[2,1-c][1,2,4]triazine
Formula:	C11 H6 F2 N4
SMILES:	Fc3ccc(c1nnc2nccn2c1)cc3F
InChi:	InChI=1S/C11H6F2N4/c12-8-2-1-7(5-9(8)13)10-6-17-4-3-14-11(17)16-15-10/h1-6H
Definition date:	2015-02-11
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	3-(3,4-difluorophenyl)imidazo[2,1-c][1,2,4]triazine

47E

47E
Name:	(2R)-(3-chlorophenyl)(hydroxy)ethanoic acid
Formula:	C8 H7 Cl O3
SMILES:	Clc1cc(ccc1)C(O)C(=O)O
InChi:	InChI=1S/C8H7ClO3/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)/t7-/m1/s1
Definition date:	2015-02-11
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	(2R)-(3-chlorophenyl)(hydroxy)ethanoic acid

47G

47G
Name:	5-(aminomethyl)-2-methoxyphenol
Formula:	C8 H11 N O2
SMILES:	Oc1cc(ccc1OC)CN
InChi:	InChI=1S/C8H11NO2/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,10H,5,9H2,1H3
Definition date:	2015-02-11
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	5-(aminomethyl)-2-methoxyphenol

47J

47J
Name:	1-(1,3-dimethyl-1H-pyrazol-5-yl)methanamine
Formula:	C6 H11 N3
SMILES:	n1c(cc(n1C)CN)C
InChi:	InChI=1S/C6H11N3/c1-5-3-6(4-7)9(2)8-5/h3H,4,7H2,1-2H3
Definition date:	2015-02-11
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	1-(1,3-dimethyl-1H-pyrazol-5-yl)methanamine

47L

47L
Name:	N-[(2R)-tetrahydrofuran-2-ylmethyl]cyclohexanecarboxamide
Formula:	C12 H21 N O2
SMILES:	O=C(NCC1OCCC1)C2CCCCC2
InChi:	InChI=1S/C12H21NO2/c14-12(10-5-2-1-3-6-10)13-9-11-7-4-8-15-11/h10-11H,1-9H2,(H,13,14)/t11-/m1/s1
Definition date:	2015-02-11
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	N-[(2R)-tetrahydrofuran-2-ylmethyl]cyclohexanecarboxamide

47M

47M
Name:	1-[5-(trifluoromethyl)furan-2-yl]methanamine
Formula:	C6 H6 F3 N O
SMILES:	FC(F)(F)c1oc(cc1)CN
InChi:	InChI=1S/C6H6F3NO/c7-6(8,9)5-2-1-4(3-10)11-5/h1-2H,3,10H2
Definition date:	2015-02-11
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	1-[5-(trifluoromethyl)furan-2-yl]methanamine

47P

47P
Name:	2-({[(1S)-1-cyclopropylethyl](methyl)amino}methyl)quinazolin-4(3H)-one
Formula:	C15 H19 N3 O
SMILES:	O=C1c3ccccc3N=C(N1)CN(C(C)C2CC2)C
InChi:	InChI=1S/C15H19N3O/c1-10(11-7-8-11)18(2)9-14-16-13-6-4-3-5-12(13)15(19)17-14/h3-6,10-11H,7-9H2,1-2H3,(H,16,17,19)/t10-/m0/s1
Definition date:	2015-02-11
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	2-({[(1S)-1-cyclopropylethyl](methyl)amino}methyl)quinazolin-4(3H)-one

47Q

47Q
Name:	5-[(pyridin-2-ylmethyl)amino]-1,3-dihydro-2H-benzimidazol-2-one
Formula:	C13 H12 N4 O
SMILES:	O=C2Nc1ccc(cc1N2)NCc3ncccc3
InChi:	InChI=1S/C13H12N4O/c18-13-16-11-5-4-9(7-12(11)17-13)15-8-10-3-1-2-6-14-10/h1-7,15H,8H2,(H2,16,17,18)
Definition date:	2015-02-11
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	5-[(pyridin-2-ylmethyl)amino]-1,3-dihydro-2H-benzimidazol-2-one

47R

47R
Name:	(1Z)-N,N-diethylethanimidamide
Formula:	C6 H14 N2
SMILES:	[N@H]=C(N(CC)CC)C
InChi:	InChI=1S/C6H14N2/c1-4-8(5-2)6(3)7/h7H,4-5H2,1-3H3/b7-6-
Definition date:	2015-02-11
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	(1Z)-N,N-diethylethanimidamide

47S

47S
Name:	3-(dimethylamino)benzohydrazide
Formula:	C9 H13 N3 O
SMILES:	O=C(c1cc(N(C)C)ccc1)NN
InChi:	InChI=1S/C9H13N3O/c1-12(2)8-5-3-4-7(6-8)9(13)11-10/h3-6H,10H2,1-2H3,(H,11,13)
Definition date:	2015-02-11
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	3-(dimethylamino)benzohydrazide

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