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Q3Z

Q3Z
Name:	Pt(NH3)2(2-(pyridin-4-ylmethyl)benzo-[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone)
Formula:	C20 H17 N5 O4 Pt
SMILES:	N.N.[Pt].O=C1NC(=O)c2ccc3C(=O)N(Cc4ccncc4)C(=O)c5ccc1c2c35
InChi:	InChI=1S/C20H11N3O4.2H3N.Pt/c24-17-11-1-3-13-16-14(4-2-12(15(11)16)18(25)22-17)20(27)23(19(13)26)9-10-5-7-21-8-6-10
Definition date:	2023-03-23
Last modified:	2023-09-23
Release date:	2023-06-28

REP

REP
Name:	(1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I)
Formula:	C15 H8 N2 O3 Re
SMILES:	[Re].[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc3cccnc23
InChi:	InChI=1S/C12H8N2.3CO.Re/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1
Definition date:	2001-10-03
Last modified:	2023-09-23

RHX

RHX
Name:	[2,6-BIS(4-PHENYL)-1,3-OXAZOLIN-2-YL]RHODIUM(III)
Formula:	C24 H19 N2 O2 Rh
SMILES:	[Rh]c1c(cccc1C2=N[CH](CO2)c3ccccc3)C4=N[CH](CO4)c5ccccc5
InChi:	InChI=1S/C24H19N2O2.Rh/c1-3-8-17(9-4-1)21-15-27-23(25-21)19-12-7-13-20(14-19)24-26-22(16-28-24)18-10-5-2-6-11-18
Synonyms:	[2,6-BIS(4-PHENYL-4,5-DIHYDRO-1,3-OXAZOL-2-YL-KAPPAN)PHENYL-KAPPAC~1~]RHODIUM(3+)
Definition date:	2007-02-23
Last modified:	2023-09-23

RTB

RTB
Name:	(2,2':6',2'-TERPYRIDINE)-(1,10-PHENANTHROLINE) RUTHENIUM (II)
Formula:	C27 H19 N5 Ru
SMILES:	[Ru++].c1ccc(nc1)c2cccc(n2)c3ccccn3.c4cnc5c(c4)ccc6cccnc56
InChi:	InChI=1S/C15H11N3.C12H8N2.Ru/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13
Definition date:	2001-10-03
Last modified:	2023-09-23

U9F

U9F
Name:	{3-[(1M,2M)-2-{[(1S,2P)-1H,1'H-[2,2'-bipyrrol]-5-yl-kappaN~1~]methylidene}-2H-pyrrol-5-yl-kappaN]-N-(2-{2-[3-({(3M)-3-[(4aM)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl}amino)-3-oxopropoxy]ethoxy}ethyl)propanamidato}(difluorido)boron
Formula:	C47 H46 B F3 I N9 O7
SMILES:	F[B-]1(F)[N+]=2C(=Cc3ccc(c4ccc[NH]4)n31)C=CC=2CCC(=O)NCCOCCOCCC(=O)Nc1cccc(c1)N1C2=C(C)C(=O)N(C)C(Nc3ccc(I)cc3F)=C2C(=O)N(C1=O)C1CC1
InChi:	InChI=1S/C47H46BF3IN9O7/c1-28-43-42(44(57(2)45(28)64)56-37-15-8-29(52)25-36(37)49)46(65)59(31-9-10-31)47(66)58(43)33-6-3-5-30(26-33)55-41(63)18-21-67-23-24-68-22-20-54-40(62)17-14-32-11-12-34-27-35-13-16-39(38-7-4-19-53-38)61(35)48(50,51)60(32)34/h3-8,11-13,15-16,19,25-27,31,53,56H,9-10,14,17-18,20-24H2,1-2H3,(H,54,62)(H,55,63)
Definition date:	2023-08-30
Last modified:	2023-09-22
Release date:	2023-09-27
Identifier:	{3-[(1M,2M)-2-{[(1S,2P)-1H,1'H-[2,2'-bipyrrol]-5-yl-kappaN~1~]methylidene}-2H-pyrrol-5-yl-kappaN]-N-(2-{2-[3-({(3M)-3-[(4aM)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl}amino)-3-oxopropoxy]ethoxy}ethyl)propanamidato}(difluorido)boron

V3O

V3O
Name:	N-[(4P)-2-(4-chloroanilino)-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]acetamide
Formula:	C15 H13 Cl N4 O S2
SMILES:	CC(=O)Nc1nc(C)c(s1)c1csc(Nc2ccc(Cl)cc2)n1
InChi:	InChI=1S/C15H13ClN4OS2/c1-8-13(23-15(17-8)18-9(2)21)12-7-22-14(20-12)19-11-5-3-10(16)4-6-11/h3-7H,1-2H3,(H,19,20)(H,17,18,21)
Definition date:	2023-09-07
Last modified:	2023-09-22
Release date:	2023-09-27
Identifier:	N-[(4P)-2-(4-chloroanilino)-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]acetamide

U40

U40
Name:	8-[2-(4-cyclohexylphenyl)quinolin-4-yl]carbonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
Formula:	C29 H30 N4 O3
SMILES:	O=C1NC(=O)C2(CCN(CC2)C(=O)c3cc(nc4ccccc34)c5ccc(cc5)C6CCCCC6)N1
InChi:	InChI=1S/C29H30N4O3/c34-26(33-16-14-29(15-17-33)27(35)31-28(36)32-29)23-18-25(30-24-9-5-4-8-22(23)24)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h4-5,8-13,18-19H,1-3,6-7,14-17H2,(H2,31,32,35,36)
Definition date:	2023-01-24
Last modified:	2023-09-22
Release date:	2023-09-27
Identifier:	8-[2-(4-cyclohexylphenyl)quinolin-4-yl]carbonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

JRI

JRI
Name:	(2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3S,4R)-4-fluoranylpyrrolidin-3-yl]-6-methyl-morpholine-2-carboxamide
Formula:	C20 H22 F N5 O2
SMILES:	C[CH]1CN(C[CH](O1)C(=O)N[CH]2CNC[CH]2F)c3ccc(C#N)c4ncccc34
InChi:	InChI=1S/C20H22FN5O2/c1-12-10-26(11-18(28-12)20(27)25-16-9-23-8-15(16)21)17-5-4-13(7-22)19-14(17)3-2-6-24-19/h2-6,12,15-16,18,23H,8-11H2,1H3,(H,25,27)/t12-,15-,16+,18-/m1/s1
Definition date:	2022-08-25
Last modified:	2023-09-22
Release date:	2023-09-27
Identifier:	(2~{R},6~{R})-4-(8-cyanoquinolin-5-yl)-~{N}-[(3~{S},4~{R})-4-fluoranylpyrrolidin-3-yl]-6-methyl-morpholine-2-carboxamide

Q09

Q09
Name:	2-(4-ethoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]quinoline-4-carboxamide
Formula:	C27 H33 N3 O2
SMILES:	CCOc1ccc(cc1)c2cc(C(=O)NCCCN3CCCC[CH]3C)c4ccccc4n2
InChi:	InChI=1S/C27H33N3O2/c1-3-32-22-14-12-21(13-15-22)26-19-24(23-10-4-5-11-25(23)29-26)27(31)28-16-8-18-30-17-7-6-9-20(30)2/h4-5,10-15,19-20H,3,6-9,16-18H2,1-2H3,(H,28,31)/t20-/m1/s1
Definition date:	2023-03-09
Last modified:	2023-09-22
Release date:	2023-09-27
Identifier:	2-(4-ethoxyphenyl)-~{N}-[3-[(2~{R})-2-methylpiperidin-1-yl]propyl]quinoline-4-carboxamide

7UH

7UH
Name:	Doxofylline
Formula:	C11 H14 N4 O4
SMILES:	CN1C(=O)N(C)c2ncn(CC3OCCO3)c2C1=O
InChi:	InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3
Synonyms:	7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-purine-2,6-dione
Definition date:	2021-10-27
Last modified:	2023-09-20
Release date:	2023-02-01
Identifier:	7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-purine-2,6-dione

KI0

KI0
Name:	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-[(1S)-1-phenylethyl]quinazoline-2,4-dione
Formula:	C25 H24 N2 O5
SMILES:	C[CH](N1C(=O)N(C)c2ccc(c(C)c2C1=O)C(=O)C3=C(O)CCCC3=O)c4ccccc4
InChi:	InChI=1S/C25H24N2O5/c1-14-17(23(30)22-19(28)10-7-11-20(22)29)12-13-18-21(14)24(31)27(25(32)26(18)3)15(2)16-8-5-4-6-9-16/h4-6,8-9,12-13,15,28H,7,10-11H2,1-3H3/t15-/m0/s1
Definition date:	2022-09-21
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-[(1~{S})-1-phenylethyl]quinazoline-2,4-dione

WHQ

WHQ
Name:	(4P)-4-[5-(2-chloro-6-fluoroanilino)-6-(methoxymethyl)-1H-indazol-1-yl]-N-methylthiophene-2-carboxamide
Formula:	C21 H18 Cl F N4 O2 S
SMILES:	Fc1cccc(Cl)c1Nc1cc2cnn(c3cc(sc3)C(=O)NC)c2cc1COC
InChi:	InChI=1S/C21H18ClFN4O2S/c1-24-21(28)19-8-14(11-30-19)27-18-7-13(10-29-2)17(6-12(18)9-25-27)26-20-15(22)4-3-5-16(20)23/h3-9,11,26H,10H2,1-2H3,(H,24,28)
Definition date:	2022-09-09
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	(4P)-4-[5-(2-chloro-6-fluoroanilino)-6-(methoxymethyl)-1H-indazol-1-yl]-N-methylthiophene-2-carboxamide

KYR

KYR
Name:	4-(4-methylphenyl)-1~{H}-quinazolin-2-one
Formula:	C15 H12 N2 O
SMILES:	Cc1ccc(cc1)C2=NC(=O)Nc3ccccc23
InChi:	InChI=1S/C15H12N2O/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)16-15(18)17-14/h2-9H,1H3,(H,16,17,18)
Definition date:	2022-06-07
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	4-(4-methylphenyl)-1~{H}-quinazolin-2-one

LFI

LFI
Name:	1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one
Formula:	C12 H18 Br3 N3 O3
SMILES:	BrCCC(=O)N1CN(CN(C1)C(=O)CCBr)C(=O)CCBr
InChi:	InChI=1S/C12H18Br3N3O3/c13-4-1-10(19)16-7-17(11(20)2-5-14)9-18(8-16)12(21)3-6-15/h1-9H2
Synonyms:	Chemical crosslinker
Definition date:	2022-07-01
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one

QBL

QBL
Name:	1-({(7M)-7-[1-(azetidin-3-yl)-6-chloro-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl}methyl)pyrrolidine-2,5-dione
Formula:	C24 H23 Cl N4 O2 S
SMILES:	Clc1cc(c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c2c(c1)CCCN2C1CNC1
InChi:	InChI=1S/C24H23ClN4O2S/c25-15-8-14-2-1-7-28(16-11-26-12-16)23(14)19(9-15)18-5-6-27-20-10-17(32-24(18)20)13-29-21(30)3-4-22(29)31/h5-6,8-10,16,26H,1-4,7,11-13H2
Definition date:	2022-06-06
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	1-({(7M)-7-[1-(azetidin-3-yl)-6-chloro-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl}methyl)pyrrolidine-2,5-dione

RQB

RQB
Name:	(3S,5S,8aS)-3-[(1-methyl-1H-indol-3-yl)methyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Formula:	C17 H19 N3 O2
SMILES:	Cn1cc(CC2NC(=O)C3CCCN3C2=O)c2ccccc21
InChi:	InChI=1S/C17H19N3O2/c1-19-10-11(12-5-2-3-6-14(12)19)9-13-17(22)20-8-4-7-15(20)16(21)18-13/h2-3,5-6,10,13,15H,4,7-9H2,1H3,(H,18,21)/t13-,15-/m0/s1
Definition date:	2023-08-22
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	(3S,5S,8aS)-3-[(1-methyl-1H-indol-3-yl)methyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

FWU

FWU
Name:	~{N}-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]isoquinoline-5-sulfonamide
Formula:	C27 H28 Cl N3 O2 S
SMILES:	Clc1cc(CNCCCCCN[S](=O)(=O)c2cccc3cnccc23)ccc1c4ccccc4
InChi:	InChI=1S/C27H28ClN3O2S/c28-26-18-21(12-13-24(26)22-8-3-1-4-9-22)19-29-15-5-2-6-16-31-34(32,33)27-11-7-10-23-20-30-17-14-25(23)27/h1,3-4,7-14,17-18,20,29,31H,2,5-6,15-16,19H2
Definition date:	2023-07-20
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	~{N}-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]isoquinoline-5-sulfonamide

IEA

IEA
Name:	5,5-dimethyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
Formula:	C22 H18 F3 N3 O4 S
SMILES:	CC1(C)N(Cc2ccnc3ccccc23)C(=O)N(C1=O)c4ccc(cc4)[S](=O)(=O)C(F)(F)F
InChi:	InChI=1S/C22H18F3N3O4S/c1-21(2)19(29)28(15-7-9-16(10-8-15)33(31,32)22(23,24)25)20(30)27(21)13-14-11-12-26-18-6-4-3-5-17(14)18/h3-12H,13H2,1-2H3
Definition date:	2023-07-28
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	5,5-dimethyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione

IER

IER
Name:	3-[8-azanyl-1-(4-ethoxy-8-fluoranyl-2-phenyl-quinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methyl-cyclobutan-1-ol
Formula:	C28 H26 F N5 O2
SMILES:	CCOc1cc(nc2c(F)c(ccc12)c3nc([CH]4C[C](C)(O)C4)n5ccnc(N)c35)c6ccccc6
InChi:	InChI=1S/C28H26FN5O2/c1-3-36-21-13-20(16-7-5-4-6-8-16)32-23-18(21)9-10-19(22(23)29)24-25-26(30)31-11-12-34(25)27(33-24)17-14-28(2,35)15-17/h4-13,17,35H,3,14-15H2,1-2H3,(H2,30,31)/t17-,28+
Synonyms:	A156
Definition date:	2023-07-28
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	3-[8-azanyl-1-(4-ethoxy-8-fluoranyl-2-phenyl-quinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methyl-cyclobutan-1-ol

IUD

IUD
Name:	Paltusotine
Formula:	C27 H22 F2 N4 O
SMILES:	NC1CCN(CC1)c2c(cnc3ccc(cc23)c4cccc(C#N)c4O)c5cc(F)cc(F)c5
InChi:	InChI=1S/C27H22F2N4O/c28-19-10-18(11-20(29)13-19)24-15-32-25-5-4-16(22-3-1-2-17(14-30)27(22)34)12-23(25)26(24)33-8-6-21(31)7-9-33/h1-5,10-13,15,21,34H,6-9,31H2
Synonyms:	3-[4-(4-azanylpiperidin-1-yl)-3-[3,5-bis(fluoranyl)phenyl]quinolin-6-yl]-2-oxidanyl-benzenecarbonitrile
Definition date:	2022-07-14
Last modified:	2023-09-15
Release date:	2023-04-19
Identifier:	3-[4-(4-azanylpiperidin-1-yl)-3-[3,5-bis(fluoranyl)phenyl]quinolin-6-yl]-2-oxidanyl-benzenecarbonitrile

IVB

IVB
Name:	nalfurafine
Formula:	C28 H32 N2 O5
SMILES:	CN([CH]1CC[C]2(O)[CH]3Cc4ccc(O)c5O[CH]1[C]2(CCN3CC6CC6)c45)C(=O)C=Cc7cocc7
InChi:	InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1
Synonyms:	~{N}-[(4~{R},4~{a}~{S},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-4~{a},9-bis(oxidanyl)-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-~{N}-methyl-propanamide
Definition date:	2022-07-19
Last modified:	2023-09-15
Release date:	2023-04-12
Identifier:	(~{E})-~{N}-[(4~{R},4~{a}~{S},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-4~{a},9-bis(oxidanyl)-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-~{N}-methyl-prop-2-enamide

XNO

XNO
Name:	xanomeline
Formula:	C14 H23 N3 O S
SMILES:	CN1CCC=C(C1)c1nsnc1OCCCCCC
InChi:	InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3
Synonyms:	(5M)-5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine
Definition date:	2023-02-03
Last modified:	2023-09-08
Release date:	2023-09-13
Identifier:	(5M)-5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine

L3N

L3N
Name:	1~{H}-quinazoline-2,4-dione
Formula:	C8 H6 N2 O2
SMILES:	O=C1NC(=O)c2ccccc2N1
InChi:	InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)
Definition date:	2022-06-15
Last modified:	2023-09-08
Release date:	2023-09-13
Identifier:	1~{H}-quinazoline-2,4-dione

K9U

K9U
Name:	(2S)-4-(3,4-dichlorophenyl)-1-[(2-oxidanylidene-1H-quinolin-4-yl)carbonyl]-N-[3,3,3-tris(fluoranyl)propyl]piperazine-2-carboxamide
Formula:	C24 H21 Cl2 F3 N4 O3
SMILES:	FC(F)(F)CCNC(=O)[CH]1CN(CCN1C(=O)C2=CC(=O)Nc3ccccc23)c4ccc(Cl)c(Cl)c4
InChi:	InChI=1S/C24H21Cl2F3N4O3/c25-17-6-5-14(11-18(17)26)32-9-10-33(20(13-32)22(35)30-8-7-24(27,28)29)23(36)16-12-21(34)31-19-4-2-1-3-15(16)19/h1-6,11-12,20H,7-10,13H2,(H,30,35)(H,31,34)/t20-/m0/s1
Definition date:	2022-09-14
Last modified:	2023-09-08
Release date:	2023-09-13
Identifier:	(2~{S})-4-(3,4-dichlorophenyl)-1-[(2-oxidanylidene-1~{H}-quinolin-4-yl)carbonyl]-~{N}-[3,3,3-tris(fluoranyl)propyl]piperazine-2-carboxamide

KAE

KAE
Name:	4-[(2~{S})-4-(3,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]carbonyl-1~{H}-quinolin-2-one
Formula:	C25 H26 Cl2 N4 O3
SMILES:	Clc1ccc(cc1Cl)N2CCN([CH](CN3CCOCC3)C2)C(=O)C4=CC(=O)Nc5ccccc45
InChi:	InChI=1S/C25H26Cl2N4O3/c26-21-6-5-17(13-22(21)27)30-7-8-31(18(16-30)15-29-9-11-34-12-10-29)25(33)20-14-24(32)28-23-4-2-1-3-19(20)23/h1-6,13-14,18H,7-12,15-16H2,(H,28,32)/t18-/m0/s1
Definition date:	2022-09-14
Last modified:	2023-09-08
Release date:	2023-09-13
Identifier:	4-[(2~{S})-4-(3,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]carbonyl-1~{H}-quinolin-2-one

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