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EN2

EN2
Name:	~{N}-[3-[(4-fluorophenyl)carbonylamino]propyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
Formula:	C17 H18 F N3 O3
SMILES:	CN1C=C(C=CC1=O)C(=O)NCCCNC(=O)c2ccc(F)cc2
InChi:	InChI=1S/C17H18FN3O3/c1-21-11-13(5-8-15(21)22)17(24)20-10-2-9-19-16(23)12-3-6-14(18)7-4-12/h3-8,11H,2,9-10H2,1H3,(H,19,23)(H,20,24)
Definition date:	2018-01-10
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-[3-[(4-fluorophenyl)carbonylamino]propyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide

EOW

EOW
Name:	(6-but-3-ynyl-4-methyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate
Formula:	C11 H14 N O5 P
SMILES:	Cc1c(O)c(CCC#C)ncc1CO[P](O)(O)=O
InChi:	InChI=1S/C11H14NO5P/c1-3-4-5-10-11(13)8(2)9(6-12-10)7-17-18(14,15)16/h1,6,13H,4-5,7H2,2H3,(H2,14,15,16)
Definition date:	2018-04-05
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	(6-but-3-ynyl-4-methyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate

EQ4

EQ4
Name:	5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(hydroxy)phosphoryl]guanosine
Formula:	C13 H17 N8 O7 P
SMILES:	P(OCC1OC(C(C1O)O)n3c2N=C(NC(c2nc3)=O)N)(O)(=O)n4ccnc4N
InChi:	InChI=1S/C13H17N8O7P/c14-12-18-9-6(10(24)19-12)17-4-20(9)11-8(23)7(22)5(28-11)3-27-29(25,26)21-2-1-16-13(21)15/h1-2,4-5,7-8,11,22-23H,3H2,(H2,15,16)(H,25,26)(H3,14,18,19,24)/t5-,7-,8-,11-/m1/s1
Definition date:	2018-01-25
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(hydroxy)phosphoryl]guanosine

GR5

GR5
Name:	(2aR,4S,4aR,7aR,7bR)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
Formula:	C34 H42 F2 N4 O7 S2
SMILES:	s1c(nc6c1cc(S(=O)(N(CC(O)C(NC(OC2CC4C3C2CCOC3OC4)=O)Cc5cc(cc(c5)F)F)CC(C)C)=O)cc6)NC7CC7
InChi:	InChI=1S/C34H42F2N4O7S2/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42)/t20-,25-,27-,28+,29-,31+,32+/m0/s1
Definition date:	2018-02-09
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	(2aR,4S,4aR,7aR,7bR)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

GR8

GR8
Name:	(2aS,4R,4aS,7aS,7bS)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
Formula:	C34 H42 F2 N4 O7 S2
SMILES:	s1c3c(nc1NC2CC2)ccc(c3)S(=O)(=O)N(CC(C(Cc4cc(F)cc(c4)F)NC(=O)OC5CC7C6C5CCOC6OC7)O)CC(C)C
InChi:	InChI=1S/C34H42F2N4O7S2/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42)/t20-,25-,27+,28-,29-,31+,32+/m1/s1
Definition date:	2018-02-09
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	(2aS,4R,4aS,7aS,7bS)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

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

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

9EN

9EN
Name:	~{N}-[[(5~{S})-3-(3-fluoranyl-4-thiomorpholin-4-yl-phenyl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanamide
Formula:	C16 H20 F N3 O3 S
SMILES:	CC(=O)NC[CH]1CN(C(=O)O1)c2ccc(N3CCSCC3)c(F)c2
InChi:	InChI=1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
Definition date:	2017-05-12
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-[[(5~{S})-3-(3-fluoranyl-4-thiomorpholin-4-yl-phenyl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanamide

DKN

DKN
Name:	Disorazole Z
Formula:	C40 H46 N2 O12
SMILES:	COC(=O)[C](C)([CH](O)C=CC)[CH]1CC=CC=CC=Cc2occ(n2)C(=O)O[CH](CC=CC=CC=Cc3occ(n3)C(=O)O1)[C](C)([CH](O)C=CC)C(=O)OC
InChi:	InChI=1S/C40H46N2O12/c1-7-19-29(43)39(3,37(47)49-5)31-21-15-11-9-13-17-24-34-42-28(26-52-34)36(46)54-32(40(4,38(48)50-6)30(44)20-8-2)22-16-12-10-14-18-23-33-41-27(25-51-33)35(45)53-31/h7-20,23-26,29-32,43-44H,21-22H2,1-6H3/b13-9+,14-10+,15-11-,16-12-,19-7+,20-8+,23-18+,24-17+/t29-,30-,31-,32-,39-,40-/m0/s1
Definition date:	2018-01-23
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	methyl (~{E},2~{S},3~{S})-2-[(4~{S},6~{Z},8~{E},10~{E},18~{S},20~{Z},22~{E},24~{E})-18-[(~{E},2~{S},3~{S})-1-methoxy-2-methyl-3-oxidanyl-1-oxidanylidene-hex-4-en-2-yl]-2,16-bis(oxidanylidene)-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.1^{12,15}]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-2-methyl-3-oxidanyl-hex-4-enoate

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

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

EQT

EQT
Name:	4-chloranyl-1~{H}-indazol-3-amine
Formula:	C7 H6 Cl N3
SMILES:	Nc1n[nH]c2cccc(Cl)c12
InChi:	InChI=1S/C7H6ClN3/c8-4-2-1-3-5-6(4)7(9)11-10-5/h1-3H,(H3,9,10,11)
Definition date:	2018-04-10
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	4-chloranyl-1~{H}-indazol-3-amine

EQY

EQY
Name:	methyl 7-(3,5-difluorophenyl)-5-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
Formula:	C18 H11 F2 N5 O2
SMILES:	c2nc1nc(c(c(n1n2)c3cc(cc(c3)F)F)C(OC)=O)c4cccnc4
InChi:	InChI=1S/C18H11F2N5O2/c1-27-17(26)14-15(10-3-2-4-21-8-10)24-18-22-9-23-25(18)16(14)11-5-12(19)7-13(20)6-11/h2-9H,1H3
Definition date:	2018-01-29
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	methyl 7-(3,5-difluorophenyl)-5-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ER7

ER7
Name:	1-[7-(3-fluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one
Formula:	C14 H11 F N4 O
SMILES:	n1c3n(nc1)c(c2cc(ccc2)F)c(c(C)n3)C(C)=O
InChi:	InChI=1S/C14H11FN4O/c1-8-12(9(2)20)13(10-4-3-5-11(15)6-10)19-14(18-8)16-7-17-19/h3-7H,1-2H3
Definition date:	2018-01-29
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	1-[7-(3-fluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one

ER8

ER8
Name:	~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]ethanamide
Formula:	C23 H28 Cl N5 O3
SMILES:	CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl
InChi:	InChI=1S/C23H28ClN5O3/c1-23(2,3)28-19(30)13-29-12-15-5-4-14(10-17(15)21(29)31)20-18(24)11-25-22(27-20)26-16-6-8-32-9-7-16/h4-5,10-11,16H,6-9,12-13H2,1-3H3,(H,28,30)(H,25,26,27)
Definition date:	2018-04-11
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]ethanamide

ERK

ERK
Name:	2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide
Formula:	C27 H28 Cl N5 O3
SMILES:	C[CH](NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5
InChi:	InChI=1S/C27H28ClN5O3/c1-17(18-5-3-2-4-6-18)30-24(34)16-33-15-20-8-7-19(13-22(20)26(33)35)25-23(28)14-29-27(32-25)31-21-9-11-36-12-10-21/h2-8,13-14,17,21H,9-12,15-16H2,1H3,(H,30,34)(H,29,31,32)/t17-/m1/s1
Definition date:	2018-04-11
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide

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