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NL2

NL2
Name:	5,7-bis(bromanyl)-1~{H}-benzotriazole
Formula:	C6 H3 Br2 N3
SMILES:	Brc1cc(Br)c2[nH]nnc2c1
InChi:	InChI=1S/C6H3Br2N3/c7-3-1-4(8)6-5(2-3)9-11-10-6/h1-2H,(H,9,10,11)
Definition date:	2019-12-03
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	5,7-bis(bromanyl)-1~{H}-benzotriazole

WTA

WTA
Name:	5'-O-[(S)-ethoxy(hydroxy)phosphoryl]adenosine
Formula:	C12 H18 N5 O7 P
SMILES:	C1(C(C(O)C(COP(O)(=O)OCC)O1)O)n2c3c(nc2)c(N)ncn3
InChi:	InChI=1S/C12H18N5O7P/c1-2-22-25(20,21)23-3-6-8(18)9(19)12(24-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H,20,21)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
Definition date:	2020-11-06
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	5'-O-[(S)-ethoxy(hydroxy)phosphoryl]adenosine

WB1

WB1
Name:	6-methyl-1H-indole-3-carboxylic acid
Formula:	C10 H9 N O2
SMILES:	c1c(C)ccc2c(C(O)=O)cnc12
InChi:	InChI=1S/C10H9NO2/c1-6-2-3-7-8(10(12)13)5-11-9(7)4-6/h2-5,11H,1H3,(H,12,13)
Definition date:	2020-10-05
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	6-methyl-1H-indole-3-carboxylic acid

S5M

S5M
Name:	4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
Formula:	C24 H24 N4 O
SMILES:	CC(C)(C)c1ccc(cc1)C(=O)NCc2ccc(cc2)c3ncnc4[nH]ccc34
InChi:	InChI=1S/C24H24N4O/c1-24(2,3)19-10-8-18(9-11-19)23(29)26-14-16-4-6-17(7-5-16)21-20-12-13-25-22(20)28-15-27-21/h4-13,15H,14H2,1-3H3,(H,26,29)(H,25,27,28)
Definition date:	2020-03-04
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide

SZW

SZW
Name:	3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile
Formula:	C19 H21 Cl N6
SMILES:	CN([CH]1CCCN(CCC#N)C1)c2ncnc3[nH]c4cc(Cl)ccc4c23
InChi:	InChI=1S/C19H21ClN6/c1-25(14-4-2-8-26(11-14)9-3-7-21)19-17-15-6-5-13(20)10-16(15)24-18(17)22-12-23-19/h5-6,10,12,14H,2-4,8-9,11H2,1H3,(H,22,23,24)/t14-/m0/s1
Definition date:	2020-12-08
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile

U8G

U8G
Name:	(4-{2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}-1,3-dimethyl-2,3-dihydro-1H-imidazol-2-yl)rhodium
Formula:	C14 H23 N3 O4 Rh
SMILES:	c1([Rh])n(C)c(c[n+]1C)CC(C(OC)=O)NC(OC(C)(C)C)=O
InChi:	InChI=1S/C14H23N3O4.Rh/c1-14(2,3)21-13(19)15-11(12(18)20-6)7-10-8-16(4)9-17(10)5
Definition date:	2020-05-04
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	(5-{2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}-1,3-dimethyl-1H-imidazol-3-ium-2-yl)rhodium

XC4

XC4
Name:	1-[(1H-indole-5-carbonyl)oxy]-1H-benzotriazole
Formula:	C15 H10 N4 O2
SMILES:	c2cc1nccc1cc2C(=O)On3c4c(nn3)cccc4
InChi:	InChI=1S/C15H10N4O2/c20-15(11-5-6-12-10(9-11)7-8-16-12)21-19-14-4-2-1-3-13(14)17-18-19/h1-9,16H
Definition date:	2020-12-09
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	1-[(1H-indole-5-carbonyl)oxy]-1H-benzotriazole

VXM

VXM
Name:	4-{[(5-fluoro-2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione
Formula:	C15 H11 F N2 O3
SMILES:	C1(NC(c2c1cccc2NCc3cc(F)ccc3O)=O)=O
InChi:	InChI=1S/C15H11FN2O3/c16-9-4-5-12(19)8(6-9)7-17-11-3-1-2-10-13(11)15(21)18-14(10)20/h1-6,17,19H,7H2,(H,18,20,21)
Definition date:	2020-09-20
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	4-{[(5-fluoro-2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione

VXP

VXP
Name:	4-{[(3-chloro-5-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione
Formula:	C15 H11 Cl N2 O3
SMILES:	c1c(cc(O)cc1CNc3cccc2C(NC(=O)c23)=O)Cl
InChi:	InChI=1S/C15H11ClN2O3/c16-9-4-8(5-10(19)6-9)7-17-12-3-1-2-11-13(12)15(21)18-14(11)20/h1-6,17,19H,7H2,(H,18,20,21)
Definition date:	2020-09-20
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	4-{[(3-chloro-5-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione

VXS

VXS
Name:	4-{[3-(2-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
Formula:	C17 H16 N2 O3
SMILES:	C(c1c(cccc1)O)CCNc3cccc2C(=O)NC(c23)=O
InChi:	InChI=1S/C17H16N2O3/c20-14-9-2-1-5-11(14)6-4-10-18-13-8-3-7-12-15(13)17(22)19-16(12)21/h1-3,5,7-9,18,20H,4,6,10H2,(H,19,21,22)
Definition date:	2020-09-20
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	4-{[3-(2-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione

VXV

VXV
Name:	4-{[3-(3-chloro-5-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
Formula:	C17 H15 Cl N2 O3
SMILES:	C1(=O)c2c(C(N1)=O)c(ccc2)NCCCc3cc(cc(c3)O)Cl
InChi:	InChI=1S/C17H15ClN2O3/c18-11-7-10(8-12(21)9-11)3-2-6-19-14-5-1-4-13-15(14)17(23)20-16(13)22/h1,4-5,7-9,19,21H,2-3,6H2,(H,20,22,23)
Definition date:	2020-09-20
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	4-{[3-(3-chloro-5-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione

S9A

S9A
Name:	~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide
Formula:	C23 H29 N7 O2
SMILES:	CC(C)OC1CN(C1)C(=O)NCc2ccc(cc2C)c3ccnc(Nc4cnn(C)c4)n3
InChi:	InChI=1S/C23H29N7O2/c1-15(2)32-20-13-30(14-20)23(31)25-10-18-6-5-17(9-16(18)3)21-7-8-24-22(28-21)27-19-11-26-29(4)12-19/h5-9,11-12,15,20H,10,13-14H2,1-4H3,(H,25,31)(H,24,27,28)
Definition date:	2020-03-06
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide

O78

O78
Name:	(3Z)-3-iminocyclohex-1-ene-1-carboxylic acid
Formula:	C7 H9 N O2
SMILES:	C1CC(=N)C=C(C1)C(=O)O
InChi:	InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h4,8H,1-3H2,(H,9,10)/b8-6-
Definition date:	2019-12-11
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	(3Z)-3-iminocyclohex-1-ene-1-carboxylic acid

LH9

LH9
Name:	[(2~{S})-2,3-bis(oxidanyl)propyl] heptadec-9-enoate
Formula:	C20 H38 O4
SMILES:	CCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO
InChi:	InChI=1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h8-9,19,21-22H,2-7,10-18H2,1H3/t19-/m0/s1
Definition date:	2020-09-11
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	[(2~{S})-2,3-bis(oxidanyl)propyl] heptadec-9-enoate

ORW

ORW
Name:	1-[(2~{S})-1-[[iminomethyl(methyl)amino]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-(phenylmethyl)urea
Formula:	C17 H27 N5 O2
SMILES:	CC(C)C[CH](NC(=O)NCc1ccccc1)C(=O)N(C)N(C)C=N
InChi:	InChI=1S/C17H27N5O2/c1-13(2)10-15(16(23)22(4)21(3)12-18)20-17(24)19-11-14-8-6-5-7-9-14/h5-9,12-13,15,18H,10-11H2,1-4H3,(H2,19,20,24)/b18-12-/t15-/m0/s1
Definition date:	2020-04-01
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	1-[(2~{S})-1-[[iminomethyl(methyl)amino]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-(phenylmethyl)urea

R9Q

R9Q
Name:	3-[(2~{R})-4-methyl-5-oxidanylidene-2,3-dihydro-1,4-benzoxazepin-2-yl]benzenecarbonitrile
Formula:	C17 H14 N2 O2
SMILES:	CN1C[CH](Oc2ccccc2C1=O)c3cccc(c3)C#N
InChi:	InChI=1S/C17H14N2O2/c1-19-11-16(13-6-4-5-12(9-13)10-18)21-15-8-3-2-7-14(15)17(19)20/h2-9,16H,11H2,1H3/t16-/m0/s1
Definition date:	2020-09-21
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	3-[(2~{R})-4-methyl-5-oxidanylidene-2,3-dihydro-1,4-benzoxazepin-2-yl]benzenecarbonitrile

RQS

RQS
Name:	N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide
Formula:	C20 H16 N4 O
SMILES:	n1cnc(c2c1ncc2)c4ccc(CNC(=O)c3ccccc3)cc4
InChi:	InChI=1S/C20H16N4O/c25-20(16-4-2-1-3-5-16)22-12-14-6-8-15(9-7-14)18-17-10-11-21-19(17)24-13-23-18/h1-11,13H,12H2,(H,22,25)(H,21,23,24)
Definition date:	2020-02-24
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide

DS9

DS9
Name:	(2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one
Formula:	C16 H15 F N4 O
SMILES:	C[C]12CCCN1CC3=NNC(=O)c4cc(F)cc5[nH]c2c3c45
InChi:	InChI=1S/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22)/t16-/m1/s1
Definition date:	2019-08-23
Last modified:	2020-12-11
Release date:	2020-12-16

EDF

EDF
Name:	(3~{R})-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3~{H}-quinoxalin-2-one
Formula:	C23 H25 N5 O
SMILES:	CC(C)N1[CH](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4ccccc4)cc12
InChi:	InChI=1S/C23H25N5O/c1-15(2)28-16(3)22(29)27(4)20-11-10-18(14-21(20)28)25-23-24-13-12-19(26-23)17-8-6-5-7-9-17/h5-16H,1-4H3,(H,24,25,26)/t16-/m1/s1
Definition date:	2019-12-13
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	(3~{R})-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3~{H}-quinoxalin-2-one

EE6

EE6
Name:	3-[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]-5-[[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]methylidene]-4-oxidanyl-furan-2-one
Formula:	C27 H28 O5
SMILES:	CC(C)=CCc1cc(ccc1O)C=C2OC(=O)C(=C2O)c3ccc(O)c(CC=C(C)C)c3
InChi:	InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3
Definition date:	2019-12-13
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	3-[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]-5-[[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]methylidene]-4-oxidanyl-furan-2-one

EE9

EE9
Name:	(3~{R})-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one
Formula:	C26 H26 N6 O
SMILES:	CC(C)N1[CH](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4cncc5ccccc45)cc12
InChi:	InChI=1S/C26H26N6O/c1-16(2)32-17(3)25(33)31(4)23-10-9-19(13-24(23)32)29-26-28-12-11-22(30-26)21-15-27-14-18-7-5-6-8-20(18)21/h5-17H,1-4H3,(H,28,29,30)/t17-/m1/s1
Definition date:	2019-12-13
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	(3~{R})-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one

EEL

EEL
Name:	(2R)-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
Formula:	C9 H15 N O3 S2
SMILES:	OC(=O)[CH]1CCCN1C(=O)C(CS)CS
InChi:	InChI=1S/C9H15NO3S2/c11-8(6(4-14)5-15)10-3-1-2-7(10)9(12)13/h6-7,14-15H,1-5H2,(H,12,13)/t7-/m1/s1
Definition date:	2019-12-16
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	(2~{R})-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid

EEO

EEO
Name:	(2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]azepane-2-carboxylic acid
Formula:	C11 H19 N O3 S
SMILES:	C[CH](CS)C(=O)N1CCCCC[CH]1C(O)=O
InChi:	InChI=1S/C11H19NO3S/c1-8(7-16)10(13)12-6-4-2-3-5-9(12)11(14)15/h8-9,16H,2-7H2,1H3,(H,14,15)/t8-,9-/m1/s1
Definition date:	2019-12-17
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	(2~{R})-1-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]azepane-2-carboxylic acid

EER

EER
Name:	(2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid
Formula:	C10 H17 N O3 S
SMILES:	C[CH](CS)C(=O)N1CCCC[CH]1C(O)=O
InChi:	InChI=1S/C10H17NO3S/c1-7(6-15)9(12)11-5-3-2-4-8(11)10(13)14/h7-8,15H,2-6H2,1H3,(H,13,14)/t7-,8-/m1/s1
Definition date:	2019-12-17
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	(2~{R})-1-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid

EEX

EEX
Name:	(1R)-2-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
Formula:	C14 H17 N O3 S
SMILES:	C[CH](CS)C(=O)N1CCc2ccccc2[CH]1C(O)=O
InChi:	InChI=1S/C14H17NO3S/c1-9(8-19)13(16)15-7-6-10-4-2-3-5-11(10)12(15)14(17)18/h2-5,9,12,19H,6-8H2,1H3,(H,17,18)/t9-,12-/m1/s1
Definition date:	2019-12-17
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	(1~{R})-2-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1~{H}-isoquinoline-1-carboxylic acid

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