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2V9

2V9
Name:	Lestaurtinib
Formula:	C26 H21 N3 O4
SMILES:	O=C1NCc2c3c4n(c5ccccc53)C3(C)OC(CC3(O)CO)n3c4c(c21)c1ccccc31
InChi:	InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
Synonyms:	(5S,6S,8R)-6-hydroxy-6-(hydroxymethyl)-5-methyl-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacen-13-one
Definition date:	2014-02-24
Last modified:	2022-12-01
Release date:	2014-08-27
Identifier:	(4bR,5S,6S,8R,8aS)-6-hydroxy-6-(hydroxymethyl)-5-methyl-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacen-13-one

G2E

G2E
Name:	(7~{R})-1'-pentylspiro[6~{H}-furo[3,2-f][1,3]benzodioxole-7,3'-indole]-2'-one
Formula:	C21 H21 N O4
SMILES:	CCCCCN1C(=O)[C]2(COc3cc4OCOc4cc23)c5ccccc15
InChi:	InChI=1S/C21H21NO4/c1-2-3-6-9-22-16-8-5-4-7-14(16)21(20(22)23)12-24-17-11-19-18(10-15(17)21)25-13-26-19/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3/t21-/m1/s1
Definition date:	2022-05-03
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	(7~{R})-1'-pentylspiro[6~{H}-furo[3,2-f][1,3]benzodioxole-7,3'-indole]-2'-one

G2W

G2W
Name:	3-[[4-[3-(4-fluoranyl-2-methyl-phenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-~{N}-methyl-benzamide
Formula:	C22 H22 F N5 O2
SMILES:	CNC(=O)c1cccc(Nc2nccc(n2)N3CC(C3)Oc4ccc(F)cc4C)c1
InChi:	InChI=1S/C22H22FN5O2/c1-14-10-16(23)6-7-19(14)30-18-12-28(13-18)20-8-9-25-22(27-20)26-17-5-3-4-15(11-17)21(29)24-2/h3-11,18H,12-13H2,1-2H3,(H,24,29)(H,25,26,27)
Definition date:	2022-05-03
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	3-[[4-[3-(4-fluoranyl-2-methyl-phenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-~{N}-methyl-benzamide

G4I

G4I
Name:	(1~{Z})-~{N}-[2-methyl-3-[(~{E})-[6-[4-[[4-(trifluoromethyloxy)phenyl]methoxy]piperidin-1-yl]-1~{H}-1,3,5-triazin-2-ylidene]amino]phenyl]ethanimidic acid
Formula:	C25 H27 F3 N6 O3
SMILES:	CC(O)=Nc1cccc(N=C2NC(=NC=N2)N3CCC(CC3)OCc4ccc(OC(F)(F)F)cc4)c1C
InChi:	InChI=1S/C25H27F3N6O3/c1-16-21(31-17(2)35)4-3-5-22(16)32-23-29-15-30-24(33-23)34-12-10-19(11-13-34)36-14-18-6-8-20(9-7-18)37-25(26,27)28/h3-9,15,19H,10-14H2,1-2H3,(H,31,35)(H,29,30,32,33)
Definition date:	2022-05-03
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	(1~{Z})-~{N}-[2-methyl-3-[(~{E})-[6-[4-[[4-(trifluoromethyloxy)phenyl]methoxy]piperidin-1-yl]-1~{H}-1,3,5-triazin-2-ylidene]amino]phenyl]ethanimidic 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

AQI

AQI
Name:	(3-fluoranyl-5-oxidanyl-phenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone
Formula:	C13 H8 F N O6
SMILES:	Oc1cc(F)cc(c1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O
InChi:	InChI=1S/C13H8FNO6/c14-8-1-6(2-9(16)5-8)12(18)7-3-10(15(20)21)13(19)11(17)4-7/h1-5,16-17,19H
Synonyms:	(3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone
Definition date:	2021-11-30
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	(3-fluoranyl-5-oxidanyl-phenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone

EIX

EIX
Name:	[(2R,3S,5S)-5-[(4R,5R)-6-azanyl-5-fluoranyl-5-methyl-2-oxidanylidene-4-sulfanyl-4H-pyrimidin-3-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C10 H17 F N3 O7 P S
SMILES:	C[C]1(F)[CH](S)N([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N
InChi:	InChI=1S/C10H17FN3O7PS/c1-10(11)7(12)13-9(16)14(8(10)23)6-2-4(15)5(21-6)3-20-22(17,18)19/h4-6,8,15,23H,2-3H2,1H3,(H2,12,13,16)(H2,17,18,19)/t4-,5+,6-,8+,10+/m0/s1
Definition date:	2022-04-20
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	[(2~{R},3~{S},5~{S})-5-[(4~{R},5~{R})-6-azanyl-5-fluoranyl-5-methyl-2-oxidanylidene-4-sulfanyl-4~{H}-pyrimidin-3-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

KV0

KV0
Name:	4-(3-fluoranylpyrrol-1-yl)-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid
Formula:	C11 H6 F I2 N O3
SMILES:	OC(=O)c1cc(I)c(n2ccc(F)c2)c(I)c1O
InChi:	InChI=1S/C11H6FI2NO3/c12-5-1-2-15(4-5)9-7(13)3-6(11(17)18)10(16)8(9)14/h1-4,16H,(H,17,18)
Definition date:	2022-06-07
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	4-(3-fluoranylpyrrol-1-yl)-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid

KVA

KVA
Name:	4-[3,4-bis(fluoranyl)pyrrol-1-yl]-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid
Formula:	C11 H5 F2 I2 N O3
SMILES:	OC(=O)c1cc(I)c(n2cc(F)c(F)c2)c(I)c1O
InChi:	InChI=1S/C11H5F2I2NO3/c12-5-2-16(3-6(5)13)9-7(14)1-4(11(18)19)10(17)8(9)15/h1-3,17H,(H,18,19)
Definition date:	2022-06-07
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	4-[3,4-bis(fluoranyl)pyrrol-1-yl]-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid

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

QIJ

QIJ
Name:	4-amino-8-methylpteridine-2,7(1H,8H)-dione
Formula:	C7 H7 N5 O2
SMILES:	O=C1NC2=C(N=CC(=O)N2C)C(N)=N1
InChi:	InChI=1S/C7H7N5O2/c1-12-3(13)2-9-4-5(8)10-7(14)11-6(4)12/h2H,1H3,(H3,8,10,11,14)
Definition date:	2022-06-12
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	4-amino-8-methylpteridine-2,7(1H,8H)-dione

9NN

9NN
Name:	4-(aminomethyl)pyridin-2-amine
Formula:	C6 H9 N3
SMILES:	NCc1ccnc(N)c1
InChi:	InChI=1S/C6H9N3/c7-4-5-1-2-9-6(8)3-5/h1-3H,4,7H2,(H2,8,9)
Definition date:	2021-11-19
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	4-(aminomethyl)pyridin-2-amine

9OI

9OI
Name:	1,3-oxazol-4-ylmethanamine
Formula:	C4 H6 N2 O
SMILES:	NCc1cocn1
InChi:	InChI=1S/C4H6N2O/c5-1-4-2-7-3-6-4/h2-3H,1,5H2
Definition date:	2021-11-19
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	1,3-oxazol-4-ylmethanamine

9OX

9OX
Name:	1,4-oxazepane
Formula:	C5 H11 N O
SMILES:	C1CNCCOC1
InChi:	InChI=1S/C5H11NO/c1-2-6-3-5-7-4-1/h6H,1-5H2
Definition date:	2021-11-19
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	1,4-oxazepane

9W9

9W9
Name:	3-oxidanylbenzenecarbonitrile
Formula:	C7 H5 N O
SMILES:	Oc1cccc(c1)C#N
InChi:	InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H
Synonyms:	Darunavir
Definition date:	2021-11-22
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	3-oxidanylbenzenecarbonitrile

P0U

P0U
Name:	(1~{R})-7,8-dimethoxy-1,3-dimethyl-1~{H}-3-benzazepin-2-one
Formula:	C14 H17 N O3
SMILES:	COc1cc2C=CN(C)C(=O)[CH](C)c2cc1OC
InChi:	InChI=1S/C14H17NO3/c1-9-11-8-13(18-4)12(17-3)7-10(11)5-6-15(2)14(9)16/h5-9H,1-4H3/t9-/m1/s1
Definition date:	2022-09-29
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	(1~{R})-7,8-dimethoxy-1,3-dimethyl-1~{H}-3-benzazepin-2-one

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

9L6

9L6
Name:	cyclopropylmethanamine
Formula:	C4 H9 N
SMILES:	NCC1CC1
InChi:	InChI=1S/C4H9N/c5-3-4-1-2-4/h4H,1-3,5H2
Definition date:	2021-11-19
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	cyclopropylmethanamine

554

554
Name:	(2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]azetidine-2-carboxylic acid
Formula:	C12 H20 N2 O7
SMILES:	O[CH](CCN[CH](CCN1CC[CH]1C(O)=O)C(O)=O)C(O)=O
InChi:	InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1
Definition date:	2022-02-02
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	(2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]azetidine-2-carboxylic acid

NWX

NWX
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula:	C12 H16 N5 O13 P3
SMILES:	Nc1ncnn2c1ccc2[C]3(O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)C#N
InChi:	InChI=1S/C12H16N5O13P3/c13-4-12(8-2-1-6-11(14)15-5-16-17(6)8)10(19)9(18)7(28-12)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h1-2,5,7,9-10,18-19H,3H2,(H,23,24)(H,25,26)(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,12+/m1/s1
Synonyms:	Remdesivir triphosphate
Definition date:	2022-04-13
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

P3R

P3R
Name:	(5~{R})-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1~{H}-3-benzazepin-4-one
Formula:	C14 H19 N O3
SMILES:	COc1cc2CCN(C)C(=O)[CH](C)c2cc1OC
InChi:	InChI=1S/C14H19NO3/c1-9-11-8-13(18-4)12(17-3)7-10(11)5-6-15(2)14(9)16/h7-9H,5-6H2,1-4H3/t9-/m1/s1
Definition date:	2022-09-30
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	(5~{R})-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1~{H}-3-benzazepin-4-one

P4M

P4M
Name:	7,8-dimethoxy-3-methyl-1~{H}-3-benzazepin-2-one
Formula:	C13 H15 N O3
SMILES:	COc1cc2CC(=O)N(C)C=Cc2cc1OC
InChi:	InChI=1S/C13H15NO3/c1-14-5-4-9-6-11(16-2)12(17-3)7-10(9)8-13(14)15/h4-7H,8H2,1-3H3
Synonyms:	7,8-dimethoxy-3-methyl-1,3-dihydro-2H-benzo[d]azepin-2-one
Definition date:	2022-09-30
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	7,8-dimethoxy-3-methyl-1~{H}-3-benzazepin-2-one

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