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9DL

9DL
Name:	5-[(2-anilino-2-oxoethyl)(methyl)amino]-N-hydroxypentanamide
Formula:	C14 H21 N3 O3
SMILES:	O=C(Nc1ccccc1)CN(C)CCCCC(=O)NO
InChi:	InChI=1S/C14H21N3O3/c1-17(10-6-5-9-13(18)16-20)11-14(19)15-12-7-3-2-4-8-12/h2-4,7-8,20H,5-6,9-11H2,1H3,(H,15,19)(H,16,18)
Definition date:	2021-10-06
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	5-[(2-anilino-2-oxoethyl)(methyl)amino]-N-hydroxypentanamide

E5B

E5B
Name:	(8R)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
Formula:	C21 H28 N6 O2
SMILES:	CC(C)(C)c1ccc(cc1)CNc1nc2NC(CN3CCOCC3)=CC(=O)n2n1
InChi:	InChI=1S/C21H28N6O2/c1-21(2,3)16-6-4-15(5-7-16)13-22-19-24-20-23-17(12-18(28)27(20)25-19)14-26-8-10-29-11-9-26/h4-7,12H,8-11,13-14H2,1-3H3,(H2,22,23,24,25)
Definition date:	2021-12-02
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	(8R)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

E66

E66
Name:	(8S)-N~2~-[(4-tert-butylphenyl)methyl]-N~7~,N~7~-dimethyl-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
Formula:	C23 H33 N7 O
SMILES:	CC(C)(C)c1ccc(cc1)CNc1nc2nc(CN3CCOCC3)cc(N(C)C)n2n1
InChi:	InChI=1S/C23H33N7O/c1-23(2,3)18-8-6-17(7-9-18)15-24-21-26-22-25-19(16-29-10-12-31-13-11-29)14-20(28(4)5)30(22)27-21/h6-9,14H,10-13,15-16H2,1-5H3,(H,24,27)
Definition date:	2021-12-02
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	(8S)-N~2~-[(4-tert-butylphenyl)methyl]-N~7~,N~7~-dimethyl-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine

L6A

L6A
Name:	4-azanyl-7-[3-(hydroxymethyl)phenyl]quinazoline-6-carboxamide
Formula:	C16 H14 N4 O2
SMILES:	NC(=O)c1cc2c(N)ncnc2cc1c3cccc(CO)c3
InChi:	InChI=1S/C16H14N4O2/c17-15-13-5-12(16(18)22)11(6-14(13)19-8-20-15)10-3-1-2-9(4-10)7-21/h1-6,8,21H,7H2,(H2,18,22)(H2,17,19,20)
Definition date:	2022-06-20
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	4-azanyl-7-[3-(hydroxymethyl)phenyl]quinazoline-6-carboxamide

L6F

L6F
Name:	(1R)-1-phenyl-1,2,3,4-tetrahydroisoquinolin-5-amine
Formula:	C15 H16 N2
SMILES:	Nc1cccc2c1CCNC2c1ccccc1
InChi:	InChI=1S/C15H16N2/c16-14-8-4-7-13-12(14)9-10-17-15(13)11-5-2-1-3-6-11/h1-8,15,17H,9-10,16H2/t15-/m1/s1
Definition date:	2022-02-28
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	(1R)-1-phenyl-1,2,3,4-tetrahydroisoquinolin-5-amine

L8K

L8K
Name:	3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one
Formula:	C19 H24 N2 O S2
SMILES:	CC(C)(C)C(=O)CSc1nc2c(CCc3csc(CCC)c23)cn1
InChi:	InChI=1S/C19H24N2OS2/c1-5-6-14-16-13(10-23-14)8-7-12-9-20-18(21-17(12)16)24-11-15(22)19(2,3)4/h9-10H,5-8,11H2,1-4H3
Definition date:	2022-03-01
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one

L8R

L8R
Name:	3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}butan-2-one
Formula:	C19 H24 N2 O S2
SMILES:	CC(C)(C)C(=O)CSc1ncc2CCc3scc(CCC)c3c2n1
InChi:	InChI=1S/C19H24N2OS2/c1-5-6-13-10-23-14-8-7-12-9-20-18(21-17(12)16(13)14)24-11-15(22)19(2,3)4/h9-10H,5-8,11H2,1-4H3
Definition date:	2022-03-01
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}butan-2-one

AU0

AU0
Name:	Caylin-1
Formula:	C30 H28 Cl4 N4 O4
SMILES:	COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)c(Cl)c4)c5ccc(Cl)c(Cl)c5
InChi:	InChI=1S/C30H28Cl4N4O4/c1-16(2)42-25-14-19(41-3)6-7-20(25)29-36-27(17-4-8-21(31)23(33)12-17)28(18-5-9-22(32)24(34)13-18)38(29)30(40)37-11-10-35-26(39)15-37/h4-9,12-14,16,27-28H,10-11,15H2,1-3H3,(H,35,39)/t27-,28+/m0/s1
Synonyms:	4-[[(4~{S},5~{R})-4,5-bis(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one
Definition date:	2021-12-01
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	4-[[(4~{S},5~{R})-4,5-bis(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one

87A

87A
Name:	N-(1-fluorocyclopropane-1-carbonyl)-3-methyl-L-valyl-(4R)-N-{[2-{2-[4-({4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}methyl)phenoxy]ethoxy}-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-4-hydroxy-L-prolinamide
Formula:	C49 H58 F N9 O7 S
SMILES:	FC1(CC1)C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(cc1OCCOc1ccc(CN2CCN(CC2)c2cc(nnc2N)c2ccccc2O)cc1)c1scnc1C)C(C)(C)C
InChi:	InChI=1S/C49H58FN9O7S/c1-30-42(67-29-53-30)32-11-12-33(26-52-45(62)39-24-34(60)28-59(39)46(63)43(48(2,3)4)54-47(64)49(50)15-16-49)41(23-32)66-22-21-65-35-13-9-31(10-14-35)27-57-17-19-58(20-18-57)38-25-37(55-56-44(38)51)36-7-5-6-8-40(36)61/h5-14,23,25,29,34,39,43,60-61H,15-22,24,26-28H2,1-4H3,(H2,51,56)(H,52,62)(H,54,64)/t34-,39+,43-/m1/s1
Synonyms:	ACBi1
Definition date:	2021-09-09
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	N-(1-fluorocyclopropane-1-carbonyl)-3-methyl-L-valyl-(4R)-N-{[2-{2-[4-({4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}methyl)phenoxy]ethoxy}-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-4-hydroxy-L-prolinamide

8AT

8AT
Name:	1,2-dimethylquinolin-4-imine
Formula:	C11 H12 N2
SMILES:	CN1C(=CC(=N)c2ccccc12)C
InChi:	InChI=1S/C11H12N2/c1-8-7-10(12)9-5-3-4-6-11(9)13(8)2/h3-7,12H,1-2H3/b12-10+
Definition date:	2021-12-01
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	1,2-dimethylquinolin-4-imine

NUN

NUN
Name:	1-[(benzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
Formula:	C18 H18 N2 O S
SMILES:	CC(C)(C)C(=O)CSc1nc2c3ccccc3ccc2cn1
InChi:	InChI=1S/C18H18N2OS/c1-18(2,3)15(21)11-22-17-19-10-13-9-8-12-6-4-5-7-14(12)16(13)20-17/h4-10H,11H2,1-3H3
Definition date:	2022-04-08
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	1-[(benzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one

NUU

NUU
Name:	1-{[(10aP)-5,6-dihydropyrido[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one
Formula:	C17 H19 N3 O S
SMILES:	CC(C)(C)C(=O)CSc1nc2c(CCc3ncccc32)cn1
InChi:	InChI=1S/C17H19N3OS/c1-17(2,3)14(21)10-22-16-19-9-11-6-7-13-12(15(11)20-16)5-4-8-18-13/h4-5,8-9H,6-7,10H2,1-3H3
Definition date:	2022-04-08
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	1-{[(10aP)-5,6-dihydropyrido[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one

NV3

NV3
Name:	1-[(9-chlorobenzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
Formula:	C18 H17 Cl N2 O S
SMILES:	CC(C)(C)C(=O)CSc1nc2c3cc(Cl)ccc3ccc2cn1
InChi:	InChI=1S/C18H17ClN2OS/c1-18(2,3)15(22)10-23-17-20-9-12-5-4-11-6-7-13(19)8-14(11)16(12)21-17/h4-9H,10H2,1-3H3
Definition date:	2022-04-11
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	1-[(9-chlorobenzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one

NVF

NVF
Name:	1-{[(9aM)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one
Formula:	C16 H18 N2 O S2
SMILES:	CC(C)(C)C(=O)CSc1ncc2CCc3sccc3c2n1
InChi:	InChI=1S/C16H18N2OS2/c1-16(2,3)13(19)9-21-15-17-8-10-4-5-12-11(6-7-20-12)14(10)18-15/h6-8H,4-5,9H2,1-3H3
Definition date:	2022-04-11
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	1-{[(9aM)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one

1IX

1IX
Name:	(~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
Formula:	C24 H21 Cl F N5 O3
SMILES:	COc1ccc(nn1)[CH](O)c2cc(c(F)cc2Cl)c3ncnc4cc(ccc34)N5CCOCC5
InChi:	InChI=1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3/t24-/m0/s1
Synonyms:	Nedisertib
Definition date:	2021-06-11
Last modified:	2022-09-28
Release date:	2022-01-12
Identifier:	(~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol

R28

R28
Name:	propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
Formula:	C32 H41 N7 O4
SMILES:	CCC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)c(OC)cc1N(C)CCN(C)C
InChi:	InChI=1S/C32H41N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h10-13,16-20H,9,14-15H2,1-8H3,(H,34,40)(H,33,35,36)
Synonyms:	Mobocertinib, bound form
Definition date:	2020-08-26
Last modified:	2022-09-28
Release date:	2022-02-23
Identifier:	propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

R2E

R2E
Name:	1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one
Formula:	C23 H23 Cl2 F N4 O3
SMILES:	CCC(=O)N1CCC(CC1)Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC
InChi:	InChI=1S/C23H23Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h4-5,10-13H,3,6-9H2,1-2H3,(H,27,28,29)
Synonyms:	Poziotinib, bound form
Definition date:	2020-08-26
Last modified:	2022-09-28
Release date:	2022-02-23
Identifier:	1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one

7LD

7LD
Name:	(8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide
Formula:	C20 H25 N3 O
SMILES:	n1c4cccc2c4c(c1)CC3N(CC(C=C23)C(N(CC)CC)=O)C
InChi:	InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1
Synonyms:	Lysergic acid diethylamide
Definition date:	2016-11-10
Last modified:	2022-09-27
Release date:	2017-02-01
Identifier:	(8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide

IMH

IMH
Name:	1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL
Formula:	C11 H14 N4 O4
SMILES:	OC1C(NC(CO)C1O)c1c[NH]c2c1N=CNC2=O
InChi:	InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1
Synonyms:	Forodesine
Definition date:	1999-07-08
Last modified:	2022-09-26
Identifier:	7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one

W96

W96
Name:	N-pyridin-4-ylisoquinolin-4-amine
Formula:	C14 H11 N3
SMILES:	N(c1ccncc1)c2cncc3ccccc23
InChi:	InChI=1S/C14H11N3/c1-2-4-13-11(3-1)9-16-10-14(13)17-12-5-7-15-8-6-12/h1-10H,(H,15,17)
Definition date:	2021-12-09
Last modified:	2022-09-23
Release date:	2022-09-28
Identifier:	~{N}-pyridin-4-ylisoquinolin-4-amine

GIU

GIU
Name:	~{N}-[(3~{S})-pyrrolidin-3-yl]isoquinoline-5-sulfonamide
Formula:	C13 H15 N3 O2 S
SMILES:	O=[S](=O)(N[CH]1CCNC1)c2cccc3cnccc23
InChi:	InChI=1S/C13H15N3O2S/c17-19(18,16-11-4-6-15-9-11)13-3-1-2-10-8-14-7-5-12(10)13/h1-3,5,7-8,11,15-16H,4,6,9H2/t11-/m0/s1
Definition date:	2022-02-03
Last modified:	2022-09-23
Release date:	2022-09-28
Identifier:	~{N}-[(3~{S})-pyrrolidin-3-yl]isoquinoline-5-sulfonamide

I5G

I5G
Name:	1-chloranyl-~{N}-[(~{S})-(3-chloranyl-4-cyano-phenyl)-[(2~{R},4~{S})-4-oxidanylpyrrolidin-2-yl]methyl]-7-methoxy-isoquinoline-6-carboxamide
Formula:	C23 H20 Cl2 N4 O3
SMILES:	COc1cc2c(Cl)nccc2cc1C(=O)N[CH]([CH]3C[CH](O)CN3)c4ccc(C#N)c(Cl)c4
InChi:	InChI=1S/C23H20Cl2N4O3/c1-32-20-9-16-12(4-5-27-22(16)25)6-17(20)23(31)29-21(19-8-15(30)11-28-19)13-2-3-14(10-26)18(24)7-13/h2-7,9,15,19,21,28,30H,8,11H2,1H3,(H,29,31)/t15-,19+,21-/m0/s1
Definition date:	2022-06-10
Last modified:	2022-09-23
Release date:	2022-09-28
Identifier:	1-chloranyl-~{N}-[(~{S})-(3-chloranyl-4-cyano-phenyl)-[(2~{R},4~{S})-4-oxidanylpyrrolidin-2-yl]methyl]-7-methoxy-isoquinoline-6-carboxamide

KBO

KBO
Name:	2-ethyl-2-methanoyl-~{N}-[3-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide
Formula:	C28 H34 N4 O2
SMILES:	CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3cccc4cccnc34)c1
InChi:	InChI=1S/C28H34N4O2/c1-3-28(4-2,21-33)27(34)30-25-12-5-8-22(18-25)19-31-14-16-32(17-15-31)20-24-10-6-9-23-11-7-13-29-26(23)24/h5-13,18,21H,3-4,14-17,19-20H2,1-2H3,(H,30,34)
Definition date:	2022-05-23
Last modified:	2022-09-23
Release date:	2022-09-28
Identifier:	2-ethyl-2-methanoyl-~{N}-[3-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide

KFC

KFC
Name:	~{N}-cyclopentyl-6-methyl-4-phenylazanyl-quinoline-2-carboxamide
Formula:	C22 H23 N3 O
SMILES:	Cc1ccc2nc(cc(Nc3ccccc3)c2c1)C(=O)NC4CCCC4
InChi:	InChI=1S/C22H23N3O/c1-15-11-12-19-18(13-15)20(23-16-7-3-2-4-8-16)14-21(25-19)22(26)24-17-9-5-6-10-17/h2-4,7-8,11-14,17H,5-6,9-10H2,1H3,(H,23,25)(H,24,26)
Definition date:	2022-05-25
Last modified:	2022-09-23
Release date:	2022-09-28
Identifier:	~{N}-cyclopentyl-6-methyl-4-phenylazanyl-quinoline-2-carboxamide

NB3

NB3
Name:	~{N}-[(1-methylindazol-3-yl)methyl]propanamide
Formula:	C12 H15 N3 O
SMILES:	CCC(=O)NCc1nn(C)c2ccccc12
InChi:	InChI=1S/C12H15N3O/c1-3-12(16)13-8-10-9-6-4-5-7-11(9)15(2)14-10/h4-7H,3,8H2,1-2H3,(H,13,16)
Synonyms:	N-[(1-methylindazol-3-yl)methyl]prop-2-enamide (precursor)
Definition date:	2022-08-16
Last modified:	2022-09-23
Release date:	2022-09-28
Identifier:	~{N}-[(1-methylindazol-3-yl)methyl]propanamide

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