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XR9

XR9
Name:	(9S)-7-oxidanyl-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-9-carbonitrile
Formula:	C8 H6 B N O2
SMILES:	O[B-]1O[CH](C#N)c2ccccc12
InChi:	InChI=1S/C8H7BNO2/c10-5-8-6-3-1-2-4-7(6)9(11)12-8/h1-4,8-9,11H/q-1/t8-,9-/m1/s1
Definition date:	2023-11-08
Last modified:	2024-11-15
Release date:	2024-11-20
Identifier:	(9~{S})-7-oxidanyl-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-9-carbonitrile

VBU

VBU
Name:	Clozapine
Formula:	C18 H19 Cl N4
SMILES:	CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24
InChi:	InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
Synonyms:	3-chloranyl-6-(4-methylpiperazin-1-yl)-11~{H}-benzo[b][1,4]benzodiazepine
Definition date:	2023-07-14
Last modified:	2024-11-12
Release date:	2024-03-20
Identifier:	3-chloranyl-6-(4-methylpiperazin-1-yl)-11~{H}-benzo[b][1,4]benzodiazepine

A1IKR

A1IKR
Name:	tris(oxidanyl)-[(~{E})-2-phenylethenyl]boron
Formula:	C8 H10 B O3
SMILES:	O[B](O)(O)C=Cc1ccccc1
InChi:	InChI=1S/C8H10BO3/c10-9(11,12)7-6-8-4-2-1-3-5-8/h1-7,10-12H/b7-6+
Definition date:	2024-08-12
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	tris(oxidanyl)-[(~{E})-2-phenylethenyl]boron

A1IKU

A1IKU
Name:	(4-methylphenyl)-tris(oxidanyl)boron
Formula:	C7 H10 B O3
SMILES:	Cc1ccc(cc1)[B](O)(O)O
InChi:	InChI=1S/C7H10BO3/c1-6-2-4-7(5-3-6)8(9,10)11/h2-5,9-11H,1H3
Definition date:	2024-08-13
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	(4-methylphenyl)-tris(oxidanyl)boron

X5I

X5I
Name:	(6M)-4-{[(2R)-azepan-2-yl]methyl}-6-[(4R)-imidazo[1,2-a]pyridin-3-yl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
Formula:	C21 H23 N5 O2
SMILES:	O=C1COc2ccc(nc2N1CC1CCCCCN1)c1cnc2ccccn21
InChi:	InChI=1S/C21H23N5O2/c27-20-14-28-18-9-8-16(17-12-23-19-7-3-5-11-25(17)19)24-21(18)26(20)13-15-6-2-1-4-10-22-15/h3,5,7-9,11-12,15,22H,1-2,4,6,10,13-14H2/t15-/m1/s1
Definition date:	2023-10-23
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	(6M)-4-{[(2R)-azepan-2-yl]methyl}-6-[(4R)-imidazo[1,2-a]pyridin-3-yl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

XQX

XQX
Name:	cyclopropyl(4-{(8R)-6-[4-(piperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl}piperazin-1-yl)methanone
Formula:	C25 H30 N6 O
SMILES:	O=C(C1CC1)N1CCN(CC1)c1ccnn2cc(cc12)c1ccc(cc1)N1CCNCC1
InChi:	InChI=1S/C25H30N6O/c32-25(20-1-2-20)30-15-13-29(14-16-30)23-7-8-27-31-18-21(17-24(23)31)19-3-5-22(6-4-19)28-11-9-26-10-12-28/h3-8,17-18,20,26H,1-2,9-16H2
Definition date:	2023-11-08
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	cyclopropyl(4-{(8R)-6-[4-(piperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl}piperazin-1-yl)methanone

Y7B

Y7B
Name:	2-ethanoyl-~{N}-(4-morpholin-4-ylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide
Formula:	C24 H26 N4 O3
SMILES:	CC(=O)N1CCc2[nH]c3ccc(cc3c2C1)C(=O)Nc4ccc(cc4)N5CCOCC5
InChi:	InChI=1S/C24H26N4O3/c1-16(29)28-9-8-23-21(15-28)20-14-17(2-7-22(20)26-23)24(30)25-18-3-5-19(6-4-18)27-10-12-31-13-11-27/h2-7,14,26H,8-13,15H2,1H3,(H,25,30)
Definition date:	2023-11-23
Last modified:	2024-10-25
Release date:	2024-10-30
Identifier:	2-ethanoyl-~{N}-(4-morpholin-4-ylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide

A1IEC

A1IEC
Name:	N,2,3-etheno-2-aminopurine
Formula:	C7 H5 N5
SMILES:	[nH]1cnc2cnc3nccn3c12
InChi:	InChI=1S/C7H5N5/c1-2-12-6-5(10-4-11-6)3-9-7(12)8-1/h1-4H,(H,10,11)
Synonyms:	1~{H}-imidazo[2,1-b]purine
Definition date:	2024-06-13
Last modified:	2024-10-25
Release date:	2024-10-30
Identifier:	1~{H}-imidazo[2,1-b]purine

6I5

6I5
Name:	[3-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methoxy-phenyl] ethanesulfonate
Formula:	C24 H24 N4 O5 S
SMILES:	CC[S](=O)(=O)Oc1ccc(OC)c(c1)c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
InChi:	InChI=1S/C24H24N4O5S/c1-5-34(30,31)33-18-6-7-22(32-4)19(10-18)21-14-27-23-20(21)9-16(13-26-23)15-8-17(12-25-11-15)24(29)28(2)3/h6-14H,5H2,1-4H3,(H,26,27)
Definition date:	2023-02-07
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	[3-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-4-methoxy-phenyl] ethanesulfonate

WS8

WS8
Name:	(3,5-dimethoxyphenyl)boronic acid
Formula:	C8 H11 B O4
SMILES:	COc1cc(cc(OC)c1)B(O)O
InChi:	InChI=1S/C8H11BO4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5,10-11H,1-2H3
Definition date:	2023-10-11
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	(3,5-dimethoxyphenyl)boronic acid

X3Q

X3Q
Name:	(7M)-7-[(4S)-imidazo[1,2-b]pyridazin-3-yl]-1-[(1R)-1-phenylethyl]-3-(piperazin-1-yl)pyrido[3,4-b]pyrazin-2(1H)-one
Formula:	C25 H24 N8 O
SMILES:	CC(c1ccccc1)N1c2cc(ncc2N=C(N2CCNCC2)C1=O)c1cnc2cccnn12
InChi:	InChI=1S/C25H24N8O/c1-17(18-6-3-2-4-7-18)32-21-14-19(22-16-28-23-8-5-9-29-33(22)23)27-15-20(21)30-24(25(32)34)31-12-10-26-11-13-31/h2-9,14-17,26H,10-13H2,1H3/t17-/m1/s1
Definition date:	2023-10-20
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	(7M)-7-[(4S)-imidazo[1,2-b]pyridazin-3-yl]-1-[(1R)-1-phenylethyl]-3-(piperazin-1-yl)pyrido[3,4-b]pyrazin-2(1H)-one

X4W

X4W
Name:	(6P)-6-[(4S)-imidazo[1,2-a]pyridin-3-yl]-4-[(1R)-1-phenylethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
Formula:	C22 H18 N4 O2
SMILES:	CC(N1c2nc(ccc2OCC1=O)c1cnc2ccccn21)c1ccccc1
InChi:	InChI=1S/C22H18N4O2/c1-15(16-7-3-2-4-8-16)26-21(27)14-28-19-11-10-17(24-22(19)26)18-13-23-20-9-5-6-12-25(18)20/h2-13,15H,14H2,1H3/t15-/m1/s1
Definition date:	2023-10-23
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	(6P)-6-[(4S)-imidazo[1,2-a]pyridin-3-yl]-4-[(1R)-1-phenylethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

X5N

X5N
Name:	(6P)-6-[(4R)-imidazo[1,2-a]pyridin-3-yl]-4-(piperidin-4-yl)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
Formula:	C19 H19 N5 O2
SMILES:	O=C1COc2ccc(nc2N1C1CCNCC1)c1cnc2ccccn21
InChi:	InChI=1S/C19H19N5O2/c25-18-12-26-16-5-4-14(15-11-21-17-3-1-2-10-23(15)17)22-19(16)24(18)13-6-8-20-9-7-13/h1-5,10-11,13,20H,6-9,12H2
Definition date:	2023-10-23
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	(6P)-6-[(4R)-imidazo[1,2-a]pyridin-3-yl]-4-(piperidin-4-yl)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

YRD

YRD
Name:	~{N}-(4-methyl-5-oxidanylidene-[1,2]dithiolo[4,3-b]pyrrol-6-yl)hexanamide
Formula:	C12 H16 N2 O2 S2
SMILES:	CCCCCC(=O)NC1=C2SSC=C2N(C)C1=O
InChi:	InChI=1S/C12H16N2O2S2/c1-3-4-5-6-9(15)13-10-11-8(7-17-18-11)14(2)12(10)16/h7H,3-6H2,1-2H3,(H,13,15)
Definition date:	2023-12-12
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	~{N}-(4-methyl-5-oxidanylidene-[1,2]dithiolo[4,3-b]pyrrol-6-yl)hexanamide

YRH

YRH
Name:	~{N}-(5-oxidanylidene-4~{H}-[1,2]dithiolo[4,3-b]pyrrol-6-yl)hexanamide
Formula:	C11 H14 N2 O2 S2
SMILES:	CCCCCC(=O)NC1=C2SSC=C2NC1=O
InChi:	InChI=1S/C11H14N2O2S2/c1-2-3-4-5-8(14)13-9-10-7(6-16-17-10)12-11(9)15/h6H,2-5H2,1H3,(H,12,15)(H,13,14)
Definition date:	2023-12-12
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	~{N}-(5-oxidanylidene-4~{H}-[1,2]dithiolo[4,3-b]pyrrol-6-yl)hexanamide

WHK

WHK
Name:	1-[1,1-bis(oxidanyl)-3,4-dihydro-2,1$l^{4}-benzoxaborinin-7-yl]-3-(phenylmethyl)thiourea
Formula:	C16 H18 B N2 O3 S
SMILES:	O[B]1(O)OCCc2ccc(NC(=S)NCc3ccccc3)cc12
InChi:	InChI=1S/C16H18BN2O3S/c20-17(21)15-10-14(7-6-13(15)8-9-22-17)19-16(23)18-11-12-4-2-1-3-5-12/h1-7,10,20-21H,8-9,11H2,(H2,18,19,23)
Definition date:	2023-10-04
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	1-[1,1-bis(oxidanyl)-3,4-dihydro-2,1$l^{4}-benzoxaborinin-7-yl]-3-(phenylmethyl)thiourea

WKK

WKK
Name:	1-benzothiophen-3-ylboronic acid
Formula:	C8 H7 B O2 S
SMILES:	OB(O)c1csc2ccccc21
InChi:	InChI=1S/C8H7BO2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,10-11H
Definition date:	2023-10-06
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	1-benzothiophen-3-ylboronic acid

X49

X49
Name:	(4S)-1-{[(4S)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}-4-(4,4,4-trifluorobutyl)pyrrolidin-2-one
Formula:	C16 H18 F6 N4 O2 S
SMILES:	FC(F)(F)CCCC1CC(=O)N(C1)Cc1c(nc2sc(COC)nn12)C(F)(F)F
InChi:	InChI=1S/C16H18F6N4O2S/c1-28-8-11-24-26-10(13(16(20,21)22)23-14(26)29-11)7-25-6-9(5-12(25)27)3-2-4-15(17,18)19/h9H,2-8H2,1H3/t9-/m0/s1
Definition date:	2023-10-20
Last modified:	2024-10-07
Release date:	2024-05-22
Identifier:	(4S)-1-{[(4S)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}-4-(4,4,4-trifluorobutyl)pyrrolidin-2-one

6CI

6CI
Name:	5-[3-(2-methoxy-5-oxidanyl-phenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-pyridine-3-carboxamide
Formula:	C22 H20 N4 O3
SMILES:	COc1ccc(O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
InChi:	InChI=1S/C22H20N4O3/c1-26(2)22(28)15-6-13(9-23-10-15)14-7-18-19(12-25-21(18)24-11-14)17-8-16(27)4-5-20(17)29-3/h4-12,27H,1-3H3,(H,24,25)
Definition date:	2023-02-06
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	5-[3-(2-methoxy-5-oxidanyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N},~{N}-dimethyl-pyridine-3-carboxamide

A1L0C

A1L0C
Name:	[(1R)-1-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]-3-methyl-butyl]boronic acid
Formula:	C14 H25 B N4 O3
SMILES:	CC(C)C[CH](NC(=O)c1cn(nn1)C2CCCCC2)B(O)O
InChi:	InChI=1S/C14H25BN4O3/c1-10(2)8-13(15(21)22)16-14(20)12-9-19(18-17-12)11-6-4-3-5-7-11/h9-11,13,21-22H,3-8H2,1-2H3,(H,16,20)/t13-/m0/s1
Definition date:	2024-04-09
Last modified:	2024-10-02
Release date:	2024-07-31
Identifier:	[(1~{R})-1-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]-3-methyl-butyl]boronic acid

A1L0D

A1L0D
Name:	[(~{R})-cyclohexyl-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]methyl]boronic acid
Formula:	C16 H27 B N4 O3
SMILES:	OB(O)[CH](NC(=O)c1cn(nn1)C2CCCCC2)C3CCCCC3
InChi:	InChI=1S/C16H27BN4O3/c22-16(18-15(17(23)24)12-7-3-1-4-8-12)14-11-21(20-19-14)13-9-5-2-6-10-13/h11-13,15,23-24H,1-10H2,(H,18,22)/t15-/m0/s1
Definition date:	2024-04-09
Last modified:	2024-10-02
Release date:	2024-07-31
Identifier:	[(~{R})-cyclohexyl-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]methyl]boronic acid

XT9

XT9
Name:	6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol
Formula:	C19 H26 N2 O3
SMILES:	Oc1ccc2CC3N(CCC45C(Oc1c24)C(N)CCC35O)CCC
InChi:	InChI=1S/C19H26N2O3/c1-2-8-21-9-7-18-15-11-3-4-13(22)16(15)24-17(18)12(20)5-6-19(18,23)14(21)10-11/h3-4,12,14,17,22-23H,2,5-10,20H2,1H3/t12-,14+,17+,18-,19-/m1/s1
Definition date:	2022-12-07
Last modified:	2024-10-02
Release date:	2023-12-06
Identifier:	6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol

YHD

YHD
Name:	N-[(1R)-2-([1,1'-biphenyl]-4-yl)-1-boronoethyl]-1-methyl-L-prolinamide
Formula:	C20 H25 B N2 O3
SMILES:	O=C(NC(Cc1ccc(cc1)c1ccccc1)B(O)O)C1CCCN1C
InChi:	InChI=1S/C20H25BN2O3/c1-23-13-5-8-18(23)20(24)22-19(21(25)26)14-15-9-11-17(12-10-15)16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19,25-26H,5,8,13-14H2,1H3,(H,22,24)/t18-,19-/m0/s1
Definition date:	2021-03-08
Last modified:	2024-09-27
Release date:	2021-09-22
Identifier:	N-[(1R)-2-([1,1'-biphenyl]-4-yl)-1-boronoethyl]-1-methyl-L-prolinamide

ZZC

ZZC
Name:	[(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [[(2R,3R)-2,3-DIHYDROXY-4-OXO-PENTOXY]-OXIDO-PHOSPHORYL] PHOSPHATE
Formula:	C15 H21 N5 O13 P2
SMILES:	CC(=O)[CH](O)[CH](O)CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C15H23N5O13P2/c1-6(21)10(23)7(22)2-30-34(26,27)33-35(28,29)31-3-8-11(24)12(25)15(32-8)20-5-19-9-13(16)17-4-18-14(9)20/h4-5,7-8,10-12,15,22-25H,2-3H2,1H3,(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t7-,8-,10+,11-,12-,15-/m1/s1
Definition date:	2009-07-23
Last modified:	2024-09-27
Identifier:	[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3R)-2,3-dihydroxy-4-oxo-pentoxy]-oxido-phosphoryl] phosphate

FHH

FHH
Name:	methyl 4-[(2-oxidanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridin-3-yl)carbonylamino]butanoate
Formula:	C14 H18 N2 O4
SMILES:	COC(=O)CCCNC(=O)C1=CC2=C(CCC2)NC1=O
InChi:	InChI=1S/C14H18N2O4/c1-20-12(17)6-3-7-15-13(18)10-8-9-4-2-5-11(9)16-14(10)19/h8H,2-7H2,1H3,(H,15,18)(H,16,19)
Definition date:	2018-07-06
Last modified:	2024-09-27
Release date:	2019-01-30
Identifier:	methyl 4-[(2-oxidanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridin-3-yl)carbonylamino]butanoate

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