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A57

A57
Name:	1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium
Formula:	C17 H26 N3
SMILES:	CC(C)c1cc(C)cc([n+]1CCc2cncn2)C(C)C
InChi:	InChI=1S/C17H26N3/c1-12(2)16-8-14(5)9-17(13(3)4)20(16)7-6-15-10-18-11-19-15/h8-13H,6-7H2,1-5H3,(H,18,19)/q+1
Definition date:	2017-07-06
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium

6L7

6L7
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azaniumylethyl)-[(3~{S})-3-azaniumyl-4-oxidanyl-4-oxidanylidene-butyl]azanium
Formula:	C16 H29 N8 O5
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](C[NH+](CC[NH3+])CC[CH]([NH3+])C(O)=O)[CH](O)[CH]3O
InChi:	InChI=1S/C16H26N8O5/c17-2-4-23(3-1-8(18)16(27)28)5-9-11(25)12(26)15(29-9)24-7-22-10-13(19)20-6-21-14(10)24/h6-9,11-12,15,25-26H,1-5,17-18H2,(H,27,28)(H2,19,20,21)/p+3/t8-,9+,11+,12+,15+/m0/s1
Definition date:	2016-04-28
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azaniumylethyl)-[(3~{S})-3-azaniumyl-4-oxidanyl-4-oxidanylidene-butyl]azanium

94X

94X
Name:	(2Z,4S)-5-(4-bromophenyl)-4-hydroxy-2-methylpent-2-enoic acid
Formula:	C12 H13 Br O3
SMILES:	Brc1ccc(cc1)CC(O)[C@H]=C(C(O)=O)C
InChi:	InChI=1S/C12H13BrO3/c1-8(12(15)16)6-11(14)7-9-2-4-10(13)5-3-9/h2-6,11,14H,7H2,1H3,(H,15,16)/b8-6-/t11-/m1/s1
Definition date:	2017-12-21
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	(2Z,4S)-5-(4-bromophenyl)-4-hydroxy-2-methylpent-2-enoic acid

95E

95E
Name:	Ethambutol
Formula:	C10 H24 N2 O2
SMILES:	CC[CH](CO)NCCN[CH](CC)CO
InChi:	InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
Definition date:	2017-04-21
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	(2~{S})-2-[2-[[(2~{S})-1-oxidanylbutan-2-yl]amino]ethylamino]butan-1-ol

962

962
Name:	(2~{S})-1-[2-hydroxyethyl-[(2~{S})-2-oxidanylpropyl]amino]propan-2-ol
Formula:	C8 H19 N O3
SMILES:	C[CH](O)CN(CCO)C[CH](C)O
InChi:	InChI=1S/C8H19NO3/c1-7(11)5-9(3-4-10)6-8(2)12/h7-8,10-12H,3-6H2,1-2H3/t7-,8-/m0/s1
Definition date:	2017-04-25
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	(2~{S})-1-[2-hydroxyethyl-[(2~{S})-2-oxidanylpropyl]amino]propan-2-ol

96E

96E
Name:	5-[2-hydroxyethyl(propyl)amino]pentan-1-ol
Formula:	C10 H23 N O2
SMILES:	CCCN(CCO)CCCCCO
InChi:	InChI=1S/C10H23NO2/c1-2-6-11(8-10-13)7-4-3-5-9-12/h12-13H,2-10H2,1H3
Definition date:	2017-04-25
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	5-[2-hydroxyethyl(propyl)amino]pentan-1-ol

9A5

9A5
Name:	(2~{S})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide
Formula:	C30 H36 Cl N5 O
SMILES:	N[CH](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc3c4CCCCc4nc5cc(Cl)ccc35
InChi:	InChI=1S/C30H36ClN5O/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37)/t25-/m0/s1
Definition date:	2017-05-02
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	(2~{S})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide

9AE

9AE
Name:	(2~{S})-6-methyl-~{N}-propan-2-yl-heptan-2-amine
Formula:	C11 H25 N
SMILES:	CC(C)CCC[CH](C)NC(C)C
InChi:	InChI=1S/C11H25N/c1-9(2)7-6-8-11(5)12-10(3)4/h9-12H,6-8H2,1-5H3/t11-/m0/s1
Definition date:	2017-05-03
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	(2~{S})-6-methyl-~{N}-propan-2-yl-heptan-2-amine

9AK

9AK
Name:	N1-(2-hydroxyethyl)-2-methyl-1,2-propanediamine
Formula:	C6 H16 N2 O
SMILES:	CC(C)(N)CNCCO
InChi:	InChI=1S/C6H16N2O/c1-6(2,7)5-8-3-4-9/h8-9H,3-5,7H2,1-2H3
Definition date:	2017-05-03
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	2-[(2-azanyl-2-methyl-propyl)amino]ethanol

9CK

9CK
Name:	1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrazolidin-1-yl]-2-oxidanylidene-ethyl]urea
Formula:	C19 H22 Br N5 O2
SMILES:	Nc1ccc(CNC(=O)NCC(=O)N2CCCN2c3ccccc3Br)cc1
InChi:	InChI=1S/C19H22BrN5O2/c20-16-4-1-2-5-17(16)24-10-3-11-25(24)18(26)13-23-19(27)22-12-14-6-8-15(21)9-7-14/h1-2,4-9H,3,10-13,21H2,(H2,22,23,27)
Definition date:	2017-05-07
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrazolidin-1-yl]-2-oxidanylidene-ethyl]urea

B5Q

B5Q
Name:	[2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
Formula:	C25 H23 N5 O
SMILES:	CNCc1ccccc1c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2
InChi:	InChI=1S/C25H23N5O/c1-27-13-17-6-4-5-9-20(17)16-10-11-22-21(12-16)23(29-25(26)28-22)24(31)30-14-18-7-2-3-8-19(18)15-30/h2-12,27H,13-15H2,1H3,(H2,26,28,29)
Definition date:	2017-09-18
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	[2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

BA8

BA8
Name:	4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol
Formula:	C22 H18 Cl N3 O2
SMILES:	Oc1cc(O)c(cc1CCc2ccccn2)c3ccnn3c4ccccc4Cl
InChi:	InChI=1S/C22H18ClN3O2/c23-18-6-1-2-7-20(18)26-19(10-12-25-26)17-13-15(21(27)14-22(17)28)8-9-16-5-3-4-11-24-16/h1-7,10-14,27-28H,8-9H2
Definition date:	2017-09-29
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol

BAW

BAW
Name:	4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol
Formula:	C18 H17 F N2 O2
SMILES:	CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccccc3F
InChi:	InChI=1S/C18H17FN2O2/c1-3-11-8-13(16(23)9-15(11)22)18-17(10(2)20-21-18)12-6-4-5-7-14(12)19/h4-9,22-23H,3H2,1-2H3,(H,20,21)
Definition date:	2017-09-29
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol

C8W

C8W
Name:	4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid
Formula:	C20 H19 N5 O5 S
SMILES:	COc1ccc(cc1OCCCC(O)=O)c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23
InChi:	InChI=1S/C20H19N5O5S/c1-29-11-5-4-9(7-12(11)30-6-2-3-13(26)27)14-10(8-21)18(23)25-20-15(14)16(22)17(31-20)19(24)28/h4-5,7H,2-3,6,22H2,1H3,(H2,23,25)(H2,24,28)(H,26,27)
Definition date:	2017-11-23
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid

RA5

RA5
Name:	8-methoxy-2-oxidanylidene-~{N}-(4-sulfamoylphenyl)chromene-3-carboxamide
Formula:	C17 H14 N2 O6 S
SMILES:	COc1cccc2C=C(C(=O)Nc3ccc(cc3)[S](N)(=O)=O)C(=O)Oc12
InChi:	InChI=1S/C17H14N2O6S/c1-24-14-4-2-3-10-9-13(17(21)25-15(10)14)16(20)19-11-5-7-12(8-6-11)26(18,22)23/h2-9H,1H3,(H,19,20)(H2,18,22,23)
Definition date:	2017-05-11
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	8-methoxy-2-oxidanylidene-~{N}-(4-sulfamoylphenyl)chromene-3-carboxamide

RN3

RN3
Name:	methyl {(6S)-4-(4-chlorophenyl)-2-[(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)carbamoyl]-3,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl}acetate
Formula:	C43 H45 Cl N8 O9 S
SMILES:	n6c(C)n7c4c(c(c(C(=O)NCCCCCCCCNC(=O)COc1cccc2c1C(=O)N(C2=O)C3C(=O)NC(CC3)=O)s4)C)C(c5ccc(cc5)Cl)=NC(c7n6)CC(OC)=O
InChi:	InChI=1S/C43H45ClN8O9S/c1-23-34-36(25-13-15-26(44)16-14-25)47-28(21-33(55)60-3)38-50-49-24(2)51(38)43(34)62-37(23)40(57)46-20-9-7-5-4-6-8-19-45-32(54)22-61-30-12-10-11-27-35(30)42(59)52(41(27)58)29-17-18-31(53)48-39(29)56/h10-16,28-29H,4-9,17-22H2,1-3H3,(H,45,54)(H,46,57)(H,48,53,56)/t28-,29-/m0/s1
Definition date:	2017-11-17
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	methyl {(6S)-4-(4-chlorophenyl)-2-[(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)carbamoyl]-3,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl}acetate

RN6

RN6
Name:	2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)acetamide
Formula:	C42 H45 Cl N8 O7 S
SMILES:	n1c(C)n5c(n1)C(CC(NCCCCCCCCNC(=O)COc3cccc4C(=O)N(C2C(=O)NC(CC2)=O)C(c34)=O)=O)N=C(c6c5sc(C)c6C)c7ccc(cc7)Cl
InChi:	InChI=1S/C42H45ClN8O7S/c1-23-24(2)59-42-35(23)37(26-13-15-27(43)16-14-26)46-29(38-49-48-25(3)50(38)42)21-33(53)44-19-8-6-4-5-7-9-20-45-34(54)22-58-31-12-10-11-28-36(31)41(57)51(40(28)56)30-17-18-32(52)47-39(30)55/h10-16,29-30H,4-9,17-22H2,1-3H3,(H,44,53)(H,45,54)(H,47,52,55)/t29-,30-/m0/s1
Definition date:	2017-11-22
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)acetamide

D8Q

D8Q
Name:	~{N}-(2-azanylethyl)-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
Formula:	C9 H13 N3 O2
SMILES:	CN1C=C(C=CC1=O)C(=O)NCCN
InChi:	InChI=1S/C9H13N3O2/c1-12-6-7(2-3-8(12)13)9(14)11-5-4-10/h2-3,6H,4-5,10H2,1H3,(H,11,14)
Definition date:	2018-01-10
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-(2-azanylethyl)-1-methyl-6-oxidanylidene-pyridine-3-carboxamide

D9B

D9B
Name:	~{N}-[3-[2-(dimethylamino)ethyl]-2-oxidanylidene-1,3-benzoxazol-5-yl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
Formula:	C18 H20 N4 O4
SMILES:	CN(C)CCN1C(=O)Oc2ccc(NC(=O)C3=CN(C)C(=O)C=C3)cc12
InChi:	InChI=1S/C18H20N4O4/c1-20(2)8-9-22-14-10-13(5-6-15(14)26-18(22)25)19-17(24)12-4-7-16(23)21(3)11-12/h4-7,10-11H,8-9H2,1-3H3,(H,19,24)
Definition date:	2018-01-10
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-[3-[2-(dimethylamino)ethyl]-2-oxidanylidene-1,3-benzoxazol-5-yl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide

D9K

D9K
Name:	~{N}-[(3~{S})-1,1-bis(oxidanylidene)thian-3-yl]-2-methyl-pyridin-3-amine
Formula:	C11 H16 N2 O2 S
SMILES:	Cc1ncccc1N[CH]2CCC[S](=O)(=O)C2
InChi:	InChI=1S/C11H16N2O2S/c1-9-11(5-2-6-12-9)13-10-4-3-7-16(14,15)8-10/h2,5-6,10,13H,3-4,7-8H2,1H3/t10-/m0/s1
Definition date:	2018-01-11
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-[(3~{S})-1,1-bis(oxidanylidene)thian-3-yl]-2-methyl-pyridin-3-amine

D9Q

D9Q
Name:	1-methyl-6-oxidanylidene-~{N}-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
Formula:	C13 H19 N3 O2
SMILES:	CN1C=C(C=CC1=O)C(=O)NCCN2CCCC2
InChi:	InChI=1S/C13H19N3O2/c1-15-10-11(4-5-12(15)17)13(18)14-6-9-16-7-2-3-8-16/h4-5,10H,2-3,6-9H2,1H3,(H,14,18)
Definition date:	2018-01-11
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	1-methyl-6-oxidanylidene-~{N}-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide

D9T

D9T
Name:	~{N}-[(1-azanylcyclohexyl)methyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
Formula:	C14 H21 N3 O2
SMILES:	CN1C=C(C=CC1=O)C(=O)NCC2(N)CCCCC2
InChi:	InChI=1S/C14H21N3O2/c1-17-9-11(5-6-12(17)18)13(19)16-10-14(15)7-3-2-4-8-14/h5-6,9H,2-4,7-8,10,15H2,1H3,(H,16,19)
Definition date:	2018-01-11
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-[(1-azanylcyclohexyl)methyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide

C3Z

C3Z
Name:	3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{H}-indazol-6-ol
Formula:	C23 H18 N4 O
SMILES:	Oc1cc2n[nH]c(Cc3ccccc3)c2cc1c4ccnn4c5ccccc5
InChi:	InChI=1S/C23H18N4O/c28-23-15-21-18(20(25-26-21)13-16-7-3-1-4-8-16)14-19(23)22-11-12-24-27(22)17-9-5-2-6-10-17/h1-12,14-15,28H,13H2,(H,25,26)
Definition date:	2017-11-11
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{H}-indazol-6-ol

C4K

C4K
Name:	~{N}-(1,3-benzodioxol-5-yl)-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
Formula:	C24 H21 N3 O4
SMILES:	CN(C(=O)c1cc2c(Cc3cccc(C)c3)n[nH]c2cc1O)c4ccc5OCOc5c4
InChi:	InChI=1S/C24H21N3O4/c1-14-4-3-5-15(8-14)9-19-17-11-18(21(28)12-20(17)26-25-19)24(29)27(2)16-6-7-22-23(10-16)31-13-30-22/h3-8,10-12,28H,9,13H2,1-2H3,(H,25,26)
Definition date:	2017-11-11
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-(1,3-benzodioxol-5-yl)-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide

C4N

C4N
Name:	~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
Formula:	C24 H22 Cl N3 O2
SMILES:	CN(Cc1ccc(Cl)cc1)C(=O)c2cc3c(Cc4cccc(C)c4)n[nH]c3cc2O
InChi:	InChI=1S/C24H22ClN3O2/c1-15-4-3-5-17(10-15)11-21-19-12-20(23(29)13-22(19)27-26-21)24(30)28(2)14-16-6-8-18(25)9-7-16/h3-10,12-13,29H,11,14H2,1-2H3,(H,26,27)
Definition date:	2017-11-11
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide

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