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RIX

RIX
Name:	methyl 2-(4-chloranylindol-1-yl)-2-oxidanylidene-ethanoate
Formula:	C11 H8 Cl N O3
SMILES:	COC(=O)C(=O)n1ccc2c(Cl)cccc12
InChi:	InChI=1S/C11H8ClNO3/c1-16-11(15)10(14)13-6-5-7-8(12)3-2-4-9(7)13/h2-6H,1H3
Definition date:	2022-11-30
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	methyl 2-(4-chloranylindol-1-yl)-2-oxidanylidene-ethanoate

N36

N36
Name:	3-ethoxy-4-hydroxybenzaldehyde
Formula:	C9 H10 O3
SMILES:	CCOc1cc(ccc1O)C=O
InChi:	InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3
Synonyms:	Ethyl vanillin
Definition date:	2022-03-23
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	3-ethoxy-4-hydroxybenzaldehyde

E1I

E1I
Name:	N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-[5-(3-cyano-4-hydroxy-5-methylphenyl)-3-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
Formula:	C30 H28 Cl N9 O4
SMILES:	N#Cc1cc(cc(C)c1O)c1cn(CC(=O)Nc2cc(ncc2Cl)N2CCOCC2)c2N=C(c3cn(C)nc3)N(C)C(=O)c12
InChi:	InChI=1S/C30H28ClN9O4/c1-17-8-18(9-19(11-32)27(17)42)21-15-40(29-26(21)30(43)38(3)28(36-29)20-12-34-37(2)14-20)16-25(41)35-23-10-24(33-13-22(23)31)39-4-6-44-7-5-39/h8-10,12-15,42H,4-7,16H2,1-3H3,(H,33,35,41)
Definition date:	2021-12-01
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-[5-(3-cyano-4-hydroxy-5-methylphenyl)-3-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide

E2E

E2E
Name:	3-chloro-5-{1-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl}-2-hydroxybenzamide
Formula:	C26 H23 Cl2 F N6 O4
SMILES:	NC(=O)c1cc(cc(Cl)c1O)c1cn(CC(=O)Nc2cc(ncc2Cl)N2CCOCC2C)c2nccc(F)c21
InChi:	InChI=1S/C26H23Cl2FN6O4/c1-13-12-39-5-4-35(13)21-8-20(18(28)9-32-21)33-22(36)11-34-10-16(23-19(29)2-3-31-26(23)34)14-6-15(25(30)38)24(37)17(27)7-14/h2-3,6-10,13,37H,4-5,11-12H2,1H3,(H2,30,38)(H,32,33,36)/t13-/m0/s1
Definition date:	2021-12-01
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	3-chloro-5-{1-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl}-2-hydroxybenzamide

AKQ

AKQ
Name:	(2S,4R)-1-acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide
Formula:	C17 H18 Cl N5 O2
SMILES:	C[CH]1C[CH](Nc2ncc(Cl)cn2)c3cc(ccc3N1C(C)=O)C(N)=O
InChi:	InChI=1S/C17H18ClN5O2/c1-9-5-14(22-17-20-7-12(18)8-21-17)13-6-11(16(19)25)3-4-15(13)23(9)10(2)24/h3-4,6-9,14H,5H2,1-2H3,(H2,19,25)(H,20,21,22)/t9-,14+/m0/s1
Synonyms:	(2S,4R)-4-[(5-chloranylpyrimidin-2-yl)amino]-1-ethanoyl-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
Definition date:	2021-11-30
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	(2~{S},4~{R})-4-[(5-chloranylpyrimidin-2-yl)amino]-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinoline-6-carboxamide

OL0

OL0
Name:	(1~{S},10~{R},20~{E})-10-[(1,7-dimethylindazol-5-yl)methyl]-12-methyl-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione
Formula:	C36 H38 N6 O5
SMILES:	CN1CCOCCOCC=Cc2cnc3NC(=O)[C]4(Cc5ccc(cc5C4)C(=O)N[CH](Cc6cc(C)c7n(C)ncc7c6)C1=O)c3c2
InChi:	InChI=1S/C36H38N6O5/c1-22-13-24(14-28-21-38-42(3)31(22)28)16-30-34(44)41(2)8-10-47-12-11-46-9-4-5-23-15-29-32(37-20-23)40-35(45)36(29)18-26-7-6-25(33(43)39-30)17-27(26)19-36/h4-7,13-15,17,20-21,30H,8-12,16,18-19H2,1-3H3,(H,39,43)(H,37,40,45)/b5-4+/t30-,36+/m1/s1
Definition date:	2022-09-14
Last modified:	2022-12-02
Release date:	2022-12-07
Identifier:	(1~{S},10~{R},20~{E})-10-[(1,7-dimethylindazol-5-yl)methyl]-12-methyl-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione

X3W

X3W
Name:	1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide
Formula:	C22 H27 N5 O4
SMILES:	CC(C)C1COC(=O)N1c1nc2c3ccc(cc3OCCn2c1)N1CCCC1C(N)=O
InChi:	InChI=1S/C22H27N5O4/c1-13(2)17-12-31-22(29)27(17)19-11-25-8-9-30-18-10-14(5-6-15(18)21(25)24-19)26-7-3-4-16(26)20(23)28/h5-6,10-11,13,16-17H,3-4,7-9,12H2,1-2H3,(H2,23,28)/t16-,17-/m0/s1
Definition date:	2022-10-26
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide

QAX

QAX
Name:	6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-ol
Formula:	C17 H23 N3 O3
SMILES:	Oc1ncnc2cc(OCCCN3CCCCC3)c(OC)cc21
InChi:	InChI=1S/C17H23N3O3/c1-22-15-10-13-14(18-12-19-17(13)21)11-16(15)23-9-5-8-20-6-3-2-4-7-20/h10-12H,2-9H2,1H3,(H,18,19,21)
Definition date:	2022-06-05
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-ol

QB3

QB3
Name:	6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-ol
Formula:	C16 H21 N3 O3
SMILES:	CN1CCC(COc2cc3ncnc(O)c3cc2OC)CC1
InChi:	InChI=1S/C16H21N3O3/c1-19-5-3-11(4-6-19)9-22-15-8-13-12(7-14(15)21-2)16(20)18-10-17-13/h7-8,10-11H,3-6,9H2,1-2H3,(H,17,18,20)
Definition date:	2022-06-05
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-ol

QEU

QEU
Name:	4-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]butan-1-ol
Formula:	C18 H26 N4 O3
SMILES:	COc1cc2c(cc1OC)ncnc2N1CCN(CCCCO)CC1
InChi:	InChI=1S/C18H26N4O3/c1-24-16-11-14-15(12-17(16)25-2)19-13-20-18(14)22-8-6-21(7-9-22)5-3-4-10-23/h11-13,23H,3-10H2,1-2H3
Definition date:	2022-06-07
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	4-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]butan-1-ol

A7X

A7X
Name:	4-[(E)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid
Formula:	C17 H14 N2 O3
SMILES:	CN1C(=O)C(=Cc2ccc(cc2)C(O)=O)c3ccc(N)cc13
InChi:	InChI=1S/C17H14N2O3/c1-19-15-9-12(18)6-7-13(15)14(16(19)20)8-10-2-4-11(5-3-10)17(21)22/h2-9H,18H2,1H3,(H,21,22)/b14-8+
Synonyms:	(E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid
Definition date:	2021-11-25
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	4-[(~{E})-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid

AI0

AI0
Name:	1-(8-oxidanylquinolin-2-yl)-N-(phenylmethyl)methanimine oxide
Formula:	C17 H14 N2 O2
SMILES:	Oc1cccc2ccc(C=[N+]([O-])Cc3ccccc3)nc12
InChi:	InChI=1S/C17H14N2O2/c20-16-8-4-7-14-9-10-15(18-17(14)16)12-19(21)11-13-5-2-1-3-6-13/h1-10,12,20H,11H2/b19-12-
Synonyms:	(Z)-N-benzyl-1-(8-hydroxyquinolin-2-yl)methanimine oxide
Definition date:	2021-11-26
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	1-(8-oxidanylquinolin-2-yl)-~{N}-(phenylmethyl)methanimine oxide

AI6

AI6
Name:	N-tert-butyl-1-[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanimine oxide
Formula:	C24 H32 N4 O2
SMILES:	CC(C)(C)[N+]([O-])=Cc1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1
InChi:	InChI=1S/C24H32N4O2/c1-5-12-26-14-16-27(17-15-26)13-7-18-30-22-9-6-8-20-10-11-21(25-23(20)22)19-28(29)24(2,3)4/h1,6,8-11,19H,7,12-18H2,2-4H3/b28-19-
Synonyms:	(Z)-N-tert-butyl-1-(8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinolin-2-yl)methanimine oxide
Definition date:	2021-11-26
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	~{N}-~{tert}-butyl-1-[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanimine oxide

JM3

JM3
Name:	5-(morpholin-4-ylmethyl)quinolin-8-ol
Formula:	C14 H16 N2 O2
SMILES:	Oc1ccc(CN2CCOCC2)c3cccnc13
InChi:	InChI=1S/C14H16N2O2/c17-13-4-3-11(10-16-6-8-18-9-7-16)12-2-1-5-15-14(12)13/h1-5,17H,6-10H2
Definition date:	2022-05-05
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	5-(morpholin-4-ylmethyl)quinolin-8-ol

ZRT

ZRT
Name:	N-[5-{[(4P)-4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide
Formula:	C30 H36 N8 O3
SMILES:	CN(C)Cc1cn(nc1c1ccccc1)c1nc(ncc1)Nc1cc(NC(=O)CC)c(cc1OC)N1CCOCC1
InChi:	InChI=1S/C30H36N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h6-12,17-18,20H,5,13-16,19H2,1-4H3,(H,32,39)(H,31,33,34)
Synonyms:	lazertinib, bound form
Definition date:	2022-04-18
Last modified:	2022-11-18
Release date:	2022-11-23
Identifier:	N-[5-{[(4P)-4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide

KGL

KGL
Name:	(1^4Z,5^2E)-6^3-(trifluoromethyl)-5^1,5^6-dihydro-1^1H-8-aza-2(3,6)-quinolina-5(1,3)-pyridazina-1(4,1)-pyrazola-6(1,4)-benzenacyclododecaphane-5^6,7-dione
Formula:	C30 H25 F3 N6 O2
SMILES:	FC(F)(F)c1cc2ccc1C(=O)NCCCCn3cc(cn3)c4cnc5ccc(CC[N]6N=C2C=CC6=O)cc5c4
InChi:	InChI=1S/C30H25F3N6O2/c31-30(32,33)25-15-20-4-5-24(25)29(41)34-10-1-2-11-38-18-23(17-36-38)22-14-21-13-19(3-6-26(21)35-16-22)9-12-39-28(40)8-7-27(20)37-39/h3-8,13-18H,1-2,9-12H2,(H,34,41)
Definition date:	2022-09-20
Last modified:	2022-11-18
Release date:	2022-11-23

QIA

QIA
Name:	5-[(phenylmethyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid
Formula:	C19 H14 N4 O2
SMILES:	OC(=O)c1ccc2c(c1)nc(NCc3ccccc3)c4ncncc24
InChi:	InChI=1S/C19H14N4O2/c24-19(25)13-6-7-14-15-10-20-11-22-17(15)18(23-16(14)8-13)21-9-12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,21,23)(H,24,25)
Definition date:	2022-10-31
Last modified:	2022-11-18
Release date:	2022-11-23
Identifier:	5-[(phenylmethyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid

M19

M19
Name:	4-(5-chloro-4-fluoro-2-hydroxyanilino)-7-methoxyquinazolin-6-ol
Formula:	C15 H11 Cl F N3 O3
SMILES:	Clc1cc(Nc2ncnc3cc(OC)c(O)cc32)c(O)cc1F
InChi:	InChI=1S/C15H11ClFN3O3/c1-23-14-5-10-7(2-13(14)22)15(19-6-18-10)20-11-3-8(16)9(17)4-12(11)21/h2-6,21-22H,1H3,(H,18,19,20)
Definition date:	2022-03-11
Last modified:	2022-11-18
Release date:	2022-11-23
Identifier:	4-(5-chloro-4-fluoro-2-hydroxyanilino)-7-methoxyquinazolin-6-ol

E3J

E3J
Name:	~{N}-(2-morpholin-4-ylethyl)-2-sulfanyl-benzamide
Formula:	C13 H18 N2 O2 S
SMILES:	Sc1ccccc1C(=O)NCCN2CCOCC2
InChi:	InChI=1S/C13H18N2O2S/c16-13(11-3-1-2-4-12(11)18)14-5-6-15-7-9-17-10-8-15/h1-4,18H,5-10H2,(H,14,16)
Definition date:	2021-12-23
Last modified:	2022-11-18
Release date:	2022-11-23
Identifier:	~{N}-(2-morpholin-4-ylethyl)-2-sulfanyl-benzamide

I90

I90
Name:	2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-(3-nitrophenyl)pyridazin-3-one
Formula:	C25 H20 N6 O3
SMILES:	Cn1cc(cn1)c2cnc3ccc(CCN4N=C(C=CC4=O)c5cccc(c5)[N+]([O-])=O)cc3c2
InChi:	InChI=1S/C25H20N6O3/c1-29-16-21(15-27-29)20-12-19-11-17(5-6-23(19)26-14-20)9-10-30-25(32)8-7-24(28-30)18-3-2-4-22(13-18)31(33)34/h2-8,11-16H,9-10H2,1H3
Definition date:	2022-06-17
Last modified:	2022-11-18
Release date:	2022-11-23
Identifier:	2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-(3-nitrophenyl)pyridazin-3-one

I94

I94
Name:	~{N}-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxidanylidene-pyridazin-3-yl]-2-(trifluoromethyl)benzamide
Formula:	C28 H23 F3 N6 O2
SMILES:	CNC(=O)c1ccc(cc1C(F)(F)F)C2=NN(CCc3ccc4ncc(cc4c3)c5cnn(C)c5)C(=O)C=C2
InChi:	InChI=1S/C28H23F3N6O2/c1-32-27(39)22-5-4-18(13-23(22)28(29,30)31)25-7-8-26(38)37(35-25)10-9-17-3-6-24-19(11-17)12-20(14-33-24)21-15-34-36(2)16-21/h3-8,11-16H,9-10H2,1-2H3,(H,32,39)
Definition date:	2022-06-17
Last modified:	2022-11-18
Release date:	2022-11-23
Identifier:	~{N}-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxidanylidene-pyridazin-3-yl]-2-(trifluoromethyl)benzamide

K4X

K4X
Name:	2-[2-[[(6~{S})-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]ethanoylamino]ethanoic acid
Formula:	C16 H16 F3 N3 O3 S
SMILES:	C[CH]1CCc2nc(SCC(=O)NCC(O)=O)c(C#N)c(c2C1)C(F)(F)F
InChi:	InChI=1S/C16H16F3N3O3S/c1-8-2-3-11-9(4-8)14(16(17,18)19)10(5-20)15(22-11)26-7-12(23)21-6-13(24)25/h8H,2-4,6-7H2,1H3,(H,21,23)(H,24,25)/t8-/m0/s1
Definition date:	2022-05-19
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	2-[2-[[(6~{S})-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]ethanoylamino]ethanoic acid

TZI

TZI
Name:	[(1'R)-1'-(4-{[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Formula:	C32 H35 F N2 O3
SMILES:	FCCCN1CCC(C1)COc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChi:	InChI=1S/C32H35FN2O3/c33-16-4-17-34-18-13-23(21-34)22-38-28-10-7-24(8-11-28)30-29-12-9-27(36)19-26(29)20-32(14-15-32)35(30)31(37)25-5-2-1-3-6-25/h1-3,5-12,19,23,30,36H,4,13-18,20-22H2/t23-,30-/m1/s1
Definition date:	2022-07-29
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	[(1'R)-1'-(4-{[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone

K69

K69
Name:	1,3-dimethyl-5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzimidazol-2-one
Formula:	C17 H20 N6 O2
SMILES:	CN1C(=O)N(C)c2cc(Nc3cc(ncn3)N4CCOCC4)ccc12
InChi:	InChI=1S/C17H20N6O2/c1-21-13-4-3-12(9-14(13)22(2)17(21)24)20-15-10-16(19-11-18-15)23-5-7-25-8-6-23/h3-4,9-11H,5-8H2,1-2H3,(H,18,19,20)
Definition date:	2022-05-19
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	1,3-dimethyl-5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzimidazol-2-one

OCF

OCF
Name:	3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxypropanoic acid
Formula:	C11 H15 N2 O8 P
SMILES:	Cc1ncc(CO[P](O)(O)=O)c(C=NOCCC(O)=O)c1O
InChi:	InChI=1S/C11H15N2O8P/c1-7-11(16)9(5-13-20-3-2-10(14)15)8(4-12-7)6-21-22(17,18)19/h4-5,16H,2-3,6H2,1H3,(H,14,15)(H2,17,18,19)/b13-5+
Synonyms:	PYRIDOXAMINE-5'-PHOSPHATE linked to 3-aminooxypropionic acid
Definition date:	2022-09-04
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxypropanoic acid

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