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O2J

O2J
Name:	(2R)-2-(methoxymethyl)-4-(pyridin-2-yl)morpholine
Formula:	C11 H16 N2 O2
SMILES:	N2(c1ccccn1)CCOC(C2)COC
InChi:	InChI=1S/C11H16N2O2/c1-14-9-10-8-13(6-7-15-10)11-4-2-3-5-12-11/h2-5,10H,6-9H2,1H3/t10-/m1/s1
Definition date:	2019-06-05
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	(2R)-2-(methoxymethyl)-4-(pyridin-2-yl)morpholine

O2M

O2M
Name:	N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide
Formula:	C9 H10 N4 O S
SMILES:	N(Cc1nc(C)cs1)C(=O)c2nncc2
InChi:	InChI=1S/C9H10N4OS/c1-6-5-15-8(12-6)4-10-9(14)7-2-3-11-13-7/h2-3,5H,4H2,1H3,(H,10,14)(H,11,13)
Definition date:	2019-06-05
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide

G1Z

G1Z
Name:	8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one
Formula:	C14 H14 F3 N3 O2 S
SMILES:	ONc1cc(cc2C(=O)N=C(Sc12)N3CCCCC3)C(F)(F)F
InChi:	InChI=1S/C14H14F3N3O2S/c15-14(16,17)8-6-9-11(10(7-8)19-22)23-13(18-12(9)21)20-4-2-1-3-5-20/h6-7,19,22H,1-5H2
Definition date:	2018-08-22
Last modified:	2019-08-13
Release date:	2018-09-19
Identifier:	8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one

FWT

FWT
Name:	p-sulfonatocalix[8]arene
Formula:	C56 H40 O32 S8
SMILES:	Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc8cc(cc(Cc9cc(cc(Cc1cc(c2)[S]([O-])(=O)=O)c9O)[S]([O-])(=O)=O)c8O)[S]([O-])(=O)=O)c7O)[S]([O-])(=O)=O)c6O)[S]([O-])(=O)=O)c5O)[S]([O-])(=O)=O)c4O)[S]([O-])(=O)=O)c3O)[S]([O-])(=O)=O
InChi:	InChI=1S/C56H48O32S8/c57-49-25-1-26-10-42(90(68,69)70)12-28(50(26)58)3-30-14-44(92(74,75)76)16-32(52(30)60)5-34-18-46(94(80,81)82)20-36(54(34)62)7-38-22-48(96(86,87)88)24-40(56(38)64)8-39-23-47(95(83,84)85)21-37(55(39)63)6-35-19-45(93(77,78)79)17-33(53(35)61)4-31-15-43(91(71,72)73)13-29(51(31)59)2-27(49)11-41(9-25)89(65,66)67/h9-24,57-64H,1-8H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)/p-8
Definition date:	2018-08-08
Last modified:	2019-08-13
Release date:	2019-02-13

KYJ

KYJ
Name:	(2Z)-2-[(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
Formula:	C26 H20 N4 O4
SMILES:	NC(=O)c1cccc2c1OC(C2=O)=[C@H]c5ccc(C(=O)NCCc4nc3c(cccc3)n4)cc5
InChi:	InChI=1S/C26H20N4O4/c27-25(32)18-5-3-4-17-23(31)21(34-24(17)18)14-15-8-10-16(11-9-15)26(33)28-13-12-22-29-19-6-1-2-7-20(19)30-22/h1-11,14H,12-13H2,(H2,27,32)(H,28,33)(H,29,30)/b21-14-
Definition date:	2019-01-24
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	(2Z)-2-[(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide

KYM

KYM
Name:	(2Z)-2-{[4-(3-cyclopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
Formula:	C25 H21 N5 O4
SMILES:	O=C(c1ccc(cc1)C=C2/Oc3c(cccc3C2=O)C(=O)N)N6Cc5nnc(C4CC4)n5CC6
InChi:	InChI=1S/C25H21N5O4/c26-23(32)18-3-1-2-17-21(31)19(34-22(17)18)12-14-4-6-16(7-5-14)25(33)29-10-11-30-20(13-29)27-28-24(30)15-8-9-15/h1-7,12,15H,8-11,13H2,(H2,26,32)/b19-12-
Definition date:	2019-01-24
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	(2Z)-2-{[4-(3-cyclopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide

KYP

KYP
Name:	3-hydroxy-2-({4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1-benzofuran-7-carboxamide
Formula:	C25 H23 N5 O4
SMILES:	O=C(c1ccc(cc1)Cc2oc3c(cccc3c2O)C(=O)N)N4CCN(CC4)c5ncccn5
InChi:	InChI=1S/C25H23N5O4/c26-23(32)19-4-1-3-18-21(31)20(34-22(18)19)15-16-5-7-17(8-6-16)24(33)29-11-13-30(14-12-29)25-27-9-2-10-28-25/h1-10,31H,11-15H2,(H2,26,32)
Definition date:	2019-01-24
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	3-hydroxy-2-({4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1-benzofuran-7-carboxamide

KYV

KYV
Name:	2-({4-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]phenyl}methyl)-3-hydroxy-1-benzofuran-7-carboxamide
Formula:	C28 H25 N5 O4
SMILES:	N3(CCN(c1nc2c(n1)cccc2)CC3)C(c6ccc(Cc5c(O)c4cccc(C(=O)N)c4o5)cc6)=O
InChi:	InChI=1S/C28H25N5O4/c29-26(35)20-5-3-4-19-24(34)23(37-25(19)20)16-17-8-10-18(11-9-17)27(36)32-12-14-33(15-13-32)28-30-21-6-1-2-7-22(21)31-28/h1-11,34H,12-16H2,(H2,29,35)(H,30,31)
Definition date:	2019-01-24
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	2-({4-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]phenyl}methyl)-3-hydroxy-1-benzofuran-7-carboxamide

KYY

KYY
Name:	2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide
Formula:	C17 H12 F N5 O3
SMILES:	c1cc(c(cc1Cc3oc2c(cccc2c3O)C(=O)N)F)c4nnnn4
InChi:	InChI=1S/C17H12FN5O3/c18-12-6-8(4-5-9(12)17-20-22-23-21-17)7-13-14(24)10-2-1-3-11(16(19)25)15(10)26-13/h1-6,24H,7H2,(H2,19,25)(H,20,21,22,23)
Definition date:	2019-01-24
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide

KJY

KJY
Name:	2,4-dihydroxy-3,6-dimethylbenzaldehyde
Formula:	C9 H10 O3
SMILES:	Cc1cc(c(c(O)c1C=O)C)O
InChi:	InChI=1S/C9H10O3/c1-5-3-8(11)6(2)9(12)7(5)4-10/h3-4,11-12H,1-2H3
Definition date:	2018-12-19
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	2,4-dihydroxy-3,6-dimethylbenzaldehyde

9U3

9U3
Name:	N,N,N',N'-tetramethylethane-1,2-diamine
Formula:	C6 H16 N2
SMILES:	CN(C)CCN(C)C
InChi:	InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3
Definition date:	2018-07-31
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	N~1~,N~1~,N~2~,N~2~-tetramethylethane-1,2-diamine

9WO

9WO
Name:	N-{(3S)-1-[3-(pyridin-4-yl)-1H-pyrazol-5-yl]piperidin-3-yl}-1H-indole-2-carboxamide
Formula:	C22 H22 N6 O
SMILES:	c2c1ccccc1nc2C(NC3CCCN(C3)c4cc(nn4)c5ccncc5)=O
InChi:	InChI=1S/C22H22N6O/c29-22(20-12-16-4-1-2-6-18(16)25-20)24-17-5-3-11-28(14-17)21-13-19(26-27-21)15-7-9-23-10-8-15/h1-2,4,6-10,12-13,17,25H,3,5,11,14H2,(H,24,29)(H,26,27)/t17-/m0/s1
Definition date:	2018-08-22
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	N-{(3S)-1-[3-(pyridin-4-yl)-1H-pyrazol-5-yl]piperidin-3-yl}-1H-indole-2-carboxamide

A8U

A8U
Name:	propyl (2~{R})-4-[2-[4-(1-azanylcyclopropyl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate
Formula:	C28 H32 N4 O3
SMILES:	CCCOC(=O)N1CCN(C[CH]1C)C(=O)c2ccc3ccc(nc3c2)c4ccc(cc4)C5(N)CC5
InChi:	InChI=1S/C28H32N4O3/c1-3-16-35-27(34)32-15-14-31(18-19(32)2)26(33)22-5-4-21-8-11-24(30-25(21)17-22)20-6-9-23(10-7-20)28(29)12-13-28/h4-11,17,19H,3,12-16,18,29H2,1-2H3/t19-/m1/s1
Definition date:	2018-10-20
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	propyl (2~{R})-4-[2-[4-(1-azanylcyclopropyl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate

FWK

FWK
Name:	(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-ethyl-oxolane-3,4-diol
Formula:	C11 H15 N5 O3
SMILES:	CC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C11H15N5O3/c1-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Definition date:	2018-08-04
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-ethyl-oxolane-3,4-diol

L8W

L8W
Name:	(+)-JD1
Formula:	C29 H17 Cl Fe N5 O S
SMILES:	[Fe].Cc1sc2n3c(C)nnc3[CH](CC(=O)NC4C=CC=C4)N=C(c5ccc(Cl)cc5)c2c1C.C6C=CC=C6
InChi:	InChI=1S/C24H17ClN5OS.C5H.Fe/c1-13-14(2)32-24-21(13)22(16-8-10-17(25)11-9-16)27-19(23-29-28-15(3)30(23)24)12-20(31)26-18-6-4-5-7-18
Definition date:	2019-07-30
Last modified:	2019-08-09
Release date:	2019-08-14

KAZ

KAZ
Name:	2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
Formula:	C27 H29 N3 O3
SMILES:	CN1CCN(CC1)Cc2ccc(cc2)c3cccc(c3)C(=O)Nc4ccccc4CC(O)=O
InChi:	InChI=1S/C27H29N3O3/c1-29-13-15-30(16-14-29)19-20-9-11-21(12-10-20)22-6-4-7-24(17-22)27(33)28-25-8-3-2-5-23(25)18-26(31)32/h2-12,17H,13-16,18-19H2,1H3,(H,28,33)(H,31,32)
Definition date:	2019-05-08
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]carbonylamino]phenyl]ethanoic acid

H55

H55
Name:	3,5-diamino-N-carbamimidoyl-6-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide
Formula:	C10 H13 N9 O
SMILES:	O=C(N/C(N)=N)c1c(N)nc(N)c(n1)c2cn(nc2)C
InChi:	InChI=1S/C10H13N9O/c1-19-3-4(2-15-19)5-7(11)17-8(12)6(16-5)9(20)18-10(13)14/h2-3H,1H3,(H4,11,12,17)(H4,13,14,18,20)
Definition date:	2018-08-14
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	3,5-diamino-N-carbamimidoyl-6-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide

H95

H95
Name:	(2~{S},5~{R})-hexane-2,5-diol
Formula:	C6 H14 O2
SMILES:	C[CH](O)CC[CH](C)O
InChi:	InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6+
Definition date:	2018-11-30
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	(2~{S},5~{R})-hexane-2,5-diol

SYT

SYT
Name:	(5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium
Formula:	C20 H20 N O4
SMILES:	C[N+]34Cc2c1c(OCO1)ccc2CC3c5c(CC4)cc6c(c5)OCO6
InChi:	InChI=1S/C20H20NO4/c1-21-5-4-13-7-18-19(24-10-23-18)8-14(13)16(21)6-12-2-3-17-20(15(12)9-21)25-11-22-17/h2-3,7-8,16H,4-6,9-11H2,1H3/q+1/t16-,21-/m0/s1
Definition date:	2019-05-29
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	(5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium

JKN

JKN
Name:	6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one
Formula:	C17 H14 F2 N2 O2
SMILES:	CC(C)(O)c1ccc(cc1)C2=Nc3c(F)cc(F)cc3C(=O)N2
InChi:	InChI=1S/C17H14F2N2O2/c1-17(2,23)10-5-3-9(4-6-10)15-20-14-12(16(22)21-15)7-11(18)8-13(14)19/h3-8,23H,1-2H3,(H,20,21,22)
Definition date:	2019-03-08
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one

D6X

D6X
Name:	N-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]quinolin-2-amine
Formula:	C18 H18 N6
SMILES:	Cc1cc(C)n2nc(CCNc3ccc4ccccc4n3)nc2n1
InChi:	InChI=1S/C18H18N6/c1-12-11-13(2)24-18(20-12)22-17(23-24)9-10-19-16-8-7-14-5-3-4-6-15(14)21-16/h3-8,11H,9-10H2,1-2H3,(H,19,21)
Definition date:	2019-07-12
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	~{N}-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]quinolin-2-amine

D79

D79
Name:	4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol
Formula:	C18 H16 N8 O
SMILES:	Cc1cc(C)n2nc(CCc3cc(O)n4nc5ncccc5c4n3)nc2n1
InChi:	InChI=1S/C18H16N8O/c1-10-8-11(2)25-18(20-10)22-14(23-25)6-5-12-9-15(27)26-17(21-12)13-4-3-7-19-16(13)24-26/h3-4,7-9,27H,5-6H2,1-2H3
Definition date:	2019-07-12
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol

D7C

D7C
Name:	2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(2S)-2-methyl-1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl]ethanone
Formula:	C19 H19 N7 O
SMILES:	C[CH]1Cn2c3ccccc3nc2N1C(=O)Cc4nn5c(C)cc(C)nc5n4
InChi:	InChI=1S/C19H19N7O/c1-11-8-12(2)26-18(20-11)22-16(23-26)9-17(27)25-13(3)10-24-15-7-5-4-6-14(15)21-19(24)25/h4-8,13H,9-10H2,1-3H3/t13-/m0/s1
Definition date:	2019-07-12
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(2~{S})-2-methyl-1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl]ethanone

G3W

G3W
Name:	2-(4-fluorophenyl)-~{N}-[(4-phenoxyphenyl)methyl]ethanamine
Formula:	C21 H20 F N O
SMILES:	Fc1ccc(CCNCc2ccc(Oc3ccccc3)cc2)cc1
InChi:	InChI=1S/C21H20FNO/c22-19-10-6-17(7-11-19)14-15-23-16-18-8-12-21(13-9-18)24-20-4-2-1-3-5-20/h1-13,23H,14-16H2
Definition date:	2018-08-23
Last modified:	2019-08-02
Release date:	2019-08-07
Identifier:	2-(4-fluorophenyl)-~{N}-[(4-phenoxyphenyl)methyl]ethanamine

J3G

J3G
Name:	2-hydroxypropane-1,3-diyl dibutanoate
Formula:	C11 H20 O5
SMILES:	CCCC(OCC(COC(=O)CCC)O)=O
InChi:	InChI=1S/C11H20O5/c1-3-5-10(13)15-7-9(12)8-16-11(14)6-4-2/h9,12H,3-8H2,1-2H3
Definition date:	2018-08-06
Last modified:	2019-08-02
Release date:	2019-08-07
Identifier:	2-hydroxypropane-1,3-diyl dibutanoate

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