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J7I

J7I
Name:	2-[2-[[5-[3-methoxy-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-2-methyl-phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine
Formula:	C29 H36 N8 O3 S2
SMILES:	CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(c(OC)c4)[S](=O)(=O)N5CCN(C)CC5
InChi:	InChI=1S/C29H36N8O3S2/c1-5-10-37(29-32-22(18-41-29)28-33-26(30)17-27(31)34-28)23-15-20(7-6-19(23)2)21-8-9-25(24(16-21)40-4)42(38,39)36-13-11-35(3)12-14-36/h6-9,15-18H,5,10-14H2,1-4H3,(H4,30,31,33,34)
Definition date:	2022-04-25
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	2-[2-[[5-[3-methoxy-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-2-methyl-phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine

WS0

WS0
Name:	{(1r,4r)-4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl}acetic acid
Formula:	C22 H26 N4 O3
SMILES:	O=C(O)CC1CCC(CC1)c1ccc(cc1)C1=Nc2c(ncnc2N)OC1(C)C
InChi:	InChI=1S/C22H26N4O3/c1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28/h7-10,12-14H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25)/t13-,14-
Definition date:	2022-10-17
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	{(1r,4r)-4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl}acetic acid

J7W

J7W
Name:	N-[3-[[4-[4,6-bis(azanyl)pyrimidin-2-yl]-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
Formula:	C27 H31 N9 O S
SMILES:	CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5nc(N)cc(N)n5)c3
InChi:	InChI=1S/C27H31N9OS/c1-17-3-8-20(13-21(17)31-27-32-22(16-38-27)25-33-23(28)14-24(29)34-25)30-26(37)19-6-4-18(5-7-19)15-36-11-9-35(2)10-12-36/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,30,37)(H,31,32)(H4,28,29,33,34)
Definition date:	2022-04-25
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	~{N}-[3-[[4-[4,6-bis(azanyl)pyrimidin-2-yl]-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

WTT

WTT
Name:	[(1S,4r)-4-{4-[(4S)-2-({[4-(trifluoromethoxy)phenyl]methyl}carbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl}cyclohexyl]acetic acid
Formula:	C30 H28 F3 N3 O4
SMILES:	O=C(O)CC1CCC(CC1)c1ccc(cc1)c1ccc2nc(cn2c1)C(=O)NCc1ccc(OC(F)(F)F)cc1
InChi:	InChI=1S/C30H28F3N3O4/c31-30(32,33)40-25-12-3-20(4-13-25)16-34-29(39)26-18-36-17-24(11-14-27(36)35-26)23-9-7-22(8-10-23)21-5-1-19(2-6-21)15-28(37)38/h3-4,7-14,17-19,21H,1-2,5-6,15-16H2,(H,34,39)(H,37,38)/t19-,21-
Definition date:	2022-10-18
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	[(1S,4r)-4-{4-[(4S)-2-({[4-(trifluoromethoxy)phenyl]methyl}carbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl}cyclohexyl]acetic acid

J98

J98
Name:	2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine
Formula:	C29 H33 F3 N8 O2 S2
SMILES:	CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(cc4C(F)(F)F)[S](=O)(=O)N5CCN(C)CC5
InChi:	InChI=1S/C29H33F3N8O2S2/c1-4-9-40(28-35-23(17-43-28)27-36-25(33)16-26(34)37-27)24-14-19(6-5-18(24)2)21-8-7-20(15-22(21)29(30,31)32)44(41,42)39-12-10-38(3)11-13-39/h5-8,14-17H,4,9-13H2,1-3H3,(H4,33,34,36,37)
Definition date:	2022-04-25
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine

J9I

J9I
Name:	4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,3-thiazol-2-amine
Formula:	C26 H29 N7 S
SMILES:	CN1CCN(CC1)Cc2ccc(cc2)c3ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3
InChi:	InChI=1S/C26H29N7S/c1-18-3-6-21(20-7-4-19(5-8-20)16-33-13-11-32(2)12-14-33)15-22(18)29-26-30-23(17-34-26)25-28-10-9-24(27)31-25/h3-10,15,17H,11-14,16H2,1-2H3,(H,29,30)(H2,27,28,31)
Definition date:	2022-04-25
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	4-(4-azanylpyrimidin-2-yl)-~{N}-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,3-thiazol-2-amine

JAQ

JAQ
Name:	4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-1,3-thiazol-2-amine
Formula:	C27 H31 N7 S
SMILES:	CN1CCN(CC1)CCc2ccc(cc2)c3ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3
InChi:	InChI=1S/C27H31N7S/c1-19-3-6-22(21-7-4-20(5-8-21)10-12-34-15-13-33(2)14-16-34)17-23(19)30-27-31-24(18-35-27)26-29-11-9-25(28)32-26/h3-9,11,17-18H,10,12-16H2,1-2H3,(H,30,31)(H2,28,29,32)
Definition date:	2022-04-25
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	4-(4-azanylpyrimidin-2-yl)-~{N}-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-1,3-thiazol-2-amine

LR4

LR4
Name:	(4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
Formula:	C23 H27 N7 O S
SMILES:	C[CH]1CN(C)CCN1c2cccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45
InChi:	InChI=1S/C23H27N7OS/c1-14-13-29(3)10-11-30(14)18-8-4-6-16(26-18)21-27-22(31-28-21)23(2)9-5-7-17-19(23)15(12-24)20(25)32-17/h4,6,8,14H,5,7,9-11,13,25H2,1-3H3/t14-,23-/m0/s1
Synonyms:	(4S)-2-azanyl-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
Definition date:	2022-07-11
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	(4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile

Y9H

Y9H
Name:	(5S)-2-[4-(2-fluoroethyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole
Formula:	C17 H19 F N4
SMILES:	FCCC1CCN(CC1)c1nc2nc3ccccc3n2cc1
InChi:	InChI=1S/C17H19FN4/c18-9-5-13-6-10-21(11-7-13)16-8-12-22-15-4-2-1-3-14(15)19-17(22)20-16/h1-4,8,12-13H,5-7,9-11H2
Definition date:	2023-01-18
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	(5S)-2-[4-(2-fluoroethyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole

VK9

VK9
Name:	~{N}-[3-[2-(6-aminopurin-9-yl)ethanoylamino]propyl]-5-[(3~{R})-1,2-dithiolan-3-yl]pentanamide
Formula:	C18 H27 N7 O2 S2
SMILES:	Nc1ncnc2n(CC(=O)NCCCNC(=O)CCCC[CH]3CCSS3)cnc12
InChi:	InChI=1S/C18H27N7O2S2/c19-17-16-18(23-11-22-17)25(12-24-16)10-15(27)21-8-3-7-20-14(26)5-2-1-4-13-6-9-28-29-13/h11-13H,1-10H2,(H,20,26)(H,21,27)(H2,19,22,23)/t13-/m1/s1
Definition date:	2023-03-09
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	~{N}-[3-[2-(6-aminopurin-9-yl)ethanoylamino]propyl]-5-[(3~{R})-1,2-dithiolan-3-yl]pentanamide

JCA

JCA
Name:	N-[3-[[4-(4-azanylpyrimidin-2-yl)-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
Formula:	C27 H30 N8 O S
SMILES:	CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3
InChi:	InChI=1S/C27H30N8OS/c1-18-3-8-21(15-22(18)31-27-32-23(17-37-27)25-29-10-9-24(28)33-25)30-26(36)20-6-4-19(5-7-20)16-35-13-11-34(2)12-14-35/h3-10,15,17H,11-14,16H2,1-2H3,(H,30,36)(H,31,32)(H2,28,29,33)
Definition date:	2022-04-25
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	~{N}-[3-[[4-(4-azanylpyrimidin-2-yl)-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

JCM

JCM
Name:	4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-N-propyl-1,3-thiazol-2-amine
Formula:	C30 H37 N7 S
SMILES:	CCCN(c1scc(n1)c2nccc(N)n2)c3cc(ccc3C)c4ccc(CCN5CCN(C)CC5)cc4
InChi:	InChI=1S/C30H37N7S/c1-4-14-37(30-33-26(21-38-30)29-32-13-11-28(31)34-29)27-20-25(8-5-22(27)2)24-9-6-23(7-10-24)12-15-36-18-16-35(3)17-19-36/h5-11,13,20-21H,4,12,14-19H2,1-3H3,(H2,31,32,34)
Definition date:	2022-04-25
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	4-(4-azanylpyrimidin-2-yl)-~{N}-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-~{N}-propyl-1,3-thiazol-2-amine

RWR

RWR
Name:	(2S)-2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
Formula:	C25 H30 O4
SMILES:	Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)C(O)=O
InChi:	InChI=1S/C25H30O4/c1-15-7-11-19(16-8-9-16)22(21(15)23(24(26)27)29-25(2,3)4)18-10-12-20-17(14-18)6-5-13-28-20/h7,10-12,14,16,23H,5-6,8-9,13H2,1-4H3,(H,26,27)/t23-/m0/s1
Definition date:	2022-12-07
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	(2~{S})-2-[3-cyclopropyl-2-(3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

XV0

XV0
Name:	2-(4-cyanoanilino)-N-(4-phenylpyridin-3-yl)pyrimidine-4-carboxamide
Formula:	C23 H16 N6 O
SMILES:	N#Cc1ccc(cc1)Nc1nc(ccn1)C(=O)Nc1cnccc1c1ccccc1
InChi:	InChI=1S/C23H16N6O/c24-14-16-6-8-18(9-7-16)27-23-26-13-11-20(29-23)22(30)28-21-15-25-12-10-19(21)17-4-2-1-3-5-17/h1-13,15H,(H,28,30)(H,26,27,29)
Definition date:	2022-12-13
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	2-(4-cyanoanilino)-N-(4-phenylpyridin-3-yl)pyrimidine-4-carboxamide

W2Q

W2Q
Name:	(2~{S})-2-[3-cyclopropyl-2-(3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid
Formula:	C24 H26 O4
SMILES:	Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[CH](OC5CC5)C(O)=O
InChi:	InChI=1S/C24H26O4/c1-14-4-10-19(15-5-6-15)22(21(14)23(24(25)26)28-18-8-9-18)17-7-11-20-16(13-17)3-2-12-27-20/h4,7,10-11,13,15,18,23H,2-3,5-6,8-9,12H2,1H3,(H,25,26)/t23-/m0/s1
Definition date:	2023-04-26
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	(2~{S})-2-[3-cyclopropyl-2-(3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid

RBR

RBR
Name:	rocuronium
Formula:	C32 H53 N2 O4
SMILES:	C=CC[N+]1(CCCC1)C1CC2C3CCC4CC(O)C(CC4(C)C3CCC2(C)C1OC(C)=O)N1CCOCC1
InChi:	InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
Definition date:	2022-10-17
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	17alpha-(acetyloxy)-3alpha-hydroxy-2beta-(morpholin-4-yl)-16alpha-[1-(prop-2-en-1-yl)pyrrolidin-1-ium-1-yl]-5beta,8alpha,14beta-androstane

L7Z

L7Z
Name:	2-methyl-2-[(4-methylphenyl)methyl]cyclopentane-1,3-dione
Formula:	C14 H16 O2
SMILES:	Cc1ccc(CC2(C)C(=O)CCC2=O)cc1
InChi:	InChI=1S/C14H16O2/c1-10-3-5-11(6-4-10)9-14(2)12(15)7-8-13(14)16/h3-6H,7-9H2,1-2H3
Definition date:	2022-11-16
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	2-methyl-2-[(4-methylphenyl)methyl]cyclopentane-1,3-dione

L8U

L8U
Name:	2-bromanyl-1-(4-bromanyl-2-oxidanyl-phenyl)ethanone
Formula:	C8 H6 Br2 O2
SMILES:	Oc1cc(Br)ccc1C(=O)CBr
InChi:	InChI=1S/C8H6Br2O2/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3,11H,4H2
Definition date:	2022-11-16
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	2-bromanyl-1-(4-bromanyl-2-oxidanyl-phenyl)ethanone

TI5

TI5
Name:	5-methylpyrimidin-4-amine
Formula:	C5 H7 N3
SMILES:	Cc1cncnc1N
InChi:	InChI=1S/C5H7N3/c1-4-2-7-3-8-5(4)6/h2-3H,1H3,(H2,6,7,8)
Definition date:	2023-01-05
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	5-methylpyrimidin-4-amine

TJ9

TJ9
Name:	~{N}-[5-(2-azanyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]ethanamide
Formula:	C9 H10 N4 O S2
SMILES:	CC(=O)Nc1sc(c(C)n1)c2csc(N)n2
InChi:	InChI=1S/C9H10N4OS2/c1-4-7(6-3-15-8(10)13-6)16-9(11-4)12-5(2)14/h3H,1-2H3,(H2,10,13)(H,11,12,14)
Definition date:	2023-01-05
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	~{N}-[5-(2-azanyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]ethanamide

DYQ

DYQ
Name:	1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide
Formula:	C21 H17 N5 O3
SMILES:	O=C1N(C)C2CC2C1(O)C#Cc1cc(ccc1)n1nc(c2cccnc21)C(N)=O
InChi:	InChI=1S/C21H17N5O3/c1-25-16-11-15(16)21(29,20(25)28)8-7-12-4-2-5-13(10-12)26-19-14(6-3-9-23-19)17(24-26)18(22)27/h2-6,9-10,15-16,29H,11H2,1H3,(H2,22,27)/t15-,16+,21-/m0/s1
Definition date:	2021-12-01
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

I8F

I8F
Name:	(2~{S})-2-[[(2~{S})-1-(3-cyclohexylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
Formula:	C24 H34 N2 O4
SMILES:	OC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCCN2C(=O)CCC3CCCCC3
InChi:	InChI=1S/C24H34N2O4/c27-22(15-14-18-9-3-1-4-10-18)26-16-8-7-13-21(26)23(28)25-20(24(29)30)17-19-11-5-2-6-12-19/h2,5-6,11-12,18,20-21H,1,3-4,7-10,13-17H2,(H,25,28)(H,29,30)/t20-,21-/m0/s1
Definition date:	2022-06-14
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	(2~{S})-2-[[(2~{S})-1-(3-cyclohexylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid

IT0

IT0
Name:	3-[4-(phenylmethyl)-1,2,3-triazol-1-yl]phthalic acid
Formula:	C17 H13 N3 O4
SMILES:	OC(=O)c1cccc(n2cc(Cc3ccccc3)nn2)c1C(O)=O
InChi:	InChI=1S/C17H13N3O4/c21-16(22)13-7-4-8-14(15(13)17(23)24)20-10-12(18-19-20)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,21,22)(H,23,24)
Definition date:	2022-07-14
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	3-[4-(phenylmethyl)-1,2,3-triazol-1-yl]phthalic acid

ITK

ITK
Name:	[3-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]phenyl]methylphosphonic acid
Formula:	C16 H16 N3 O3 P
SMILES:	Cc1ccc(cc1)c2cn(nn2)c3cccc(C[P](O)(O)=O)c3
InChi:	InChI=1S/C16H16N3O3P/c1-12-5-7-14(8-6-12)16-10-19(18-17-16)15-4-2-3-13(9-15)11-23(20,21)22/h2-10H,11H2,1H3,(H2,20,21,22)
Definition date:	2022-07-14
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	[3-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]phenyl]methylphosphonic acid

ITV

ITV
Name:	[2-(4-phenyl-1,2,3-triazol-1-yl)phenyl]methylphosphonic acid
Formula:	C15 H14 N3 O3 P
SMILES:	O[P](O)(=O)Cc1ccccc1n2cc(nn2)c3ccccc3
InChi:	InChI=1S/C15H14N3O3P/c19-22(20,21)11-13-8-4-5-9-15(13)18-10-14(16-17-18)12-6-2-1-3-7-12/h1-10H,11H2,(H2,19,20,21)
Definition date:	2022-07-14
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	[2-(4-phenyl-1,2,3-triazol-1-yl)phenyl]methylphosphonic acid

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