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I0Z

I0Z
Name:	1,3-dimethyl-5-[1-[[(3~{S})-1-(1-propan-2-ylpiperidin-4-yl)carbonylpiperidin-3-yl]methyl]benzimidazol-2-yl]pyridin-2-one
Formula:	C29 H39 N5 O2
SMILES:	CC(C)N1CCC(CC1)C(=O)N2CCC[CH](C2)Cn3c4ccccc4nc3C5=CN(C)C(=O)C(=C5)C
InChi:	InChI=1S/C29H39N5O2/c1-20(2)32-14-11-23(12-15-32)29(36)33-13-7-8-22(17-33)18-34-26-10-6-5-9-25(26)30-27(34)24-16-21(3)28(35)31(4)19-24/h5-6,9-10,16,19-20,22-23H,7-8,11-15,17-18H2,1-4H3/t22-/m1/s1
Definition date:	2023-07-25
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	1,3-dimethyl-5-[1-[[(3~{S})-1-(1-propan-2-ylpiperidin-4-yl)carbonylpiperidin-3-yl]methyl]benzimidazol-2-yl]pyridin-2-one

JYF

JYF
Name:	(~{Z})-1,2-bis(chloranyl)ethene
Formula:	C2 H2 Cl2
SMILES:	ClC=CCl
InChi:	InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-
Definition date:	2023-08-10
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	(~{Z})-1,2-bis(chloranyl)ethene

1HI

1HI
Name:	2-[(3S)-piperidin-3-yl]-1,3-benzoxazole
Formula:	C12 H14 N2 O
SMILES:	C1CNC[CH](C1)c2oc3ccccc3n2
InChi:	InChI=1S/C12H14N2O/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2/t9-/m0/s1
Definition date:	2022-10-13
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	2-[(3~{S})-piperidin-3-yl]-1,3-benzoxazole

HEA

HEA
Name:	HEME-A
Formula:	C49 H56 Fe N4 O6
SMILES:	O=C(O)CCC1=C(C2=Cc4c(c(c3C=C5C(=C(C=6C=C7C(C=O)=C(C8=CC1=N2[Fe](n34)(N5=6)N78)CCC(=O)O)C)C(O)CCC=C(/C)CCC=C(/C)CCC=C(/C)C)C)/C=C)C
InChi:	InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39
Definition date:	1999-07-08
Last modified:	2023-10-11
Identifier:	[3,3'-{7-ethenyl-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13-trimethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~}dipropanoato(2-)]iron

ZH5

ZH5
Name:	1-{3-[(2-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl}-4-methylpiperidin-4-amine
Formula:	C17 H19 Cl N6 S
SMILES:	CC1(N)CCN(CC1)c1nc2[NH]nc(Sc3ccccc3Cl)c2nc1
InChi:	InChI=1S/C17H19ClN6S/c1-17(19)6-8-24(9-7-17)13-10-20-14-15(21-13)22-23-16(14)25-12-5-3-2-4-11(12)18/h2-5,10H,6-9,19H2,1H3,(H,21,22,23)
Definition date:	2023-06-23
Last modified:	2023-10-06
Release date:	2023-10-11
Identifier:	1-{3-[(2-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl}-4-methylpiperidin-4-amine

YT2

YT2
Name:	(1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol
Formula:	C28 H32 N8 O
SMILES:	NC1c2ccccc2CC21CCN(CC2)c1nc2[NH]nc(c2nc1C(C)O)N1CCCc2ncccc21
InChi:	InChI=1S/C28H32N8O/c1-17(37)22-26(35-14-10-28(11-15-35)16-18-6-2-3-7-19(18)24(28)29)32-25-23(31-22)27(34-33-25)36-13-5-8-20-21(36)9-4-12-30-20/h2-4,6-7,9,12,17,24,37H,5,8,10-11,13-16,29H2,1H3,(H,32,33,34)/t17-,24+/m0/s1
Definition date:	2023-06-20
Last modified:	2023-10-06
Release date:	2023-10-11
Identifier:	(1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol

V80

V80
Name:	4-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-6-methylpyrimidin-2-amine
Formula:	C17 H22 F2 N4
SMILES:	Cc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)n1
InChi:	InChI=1S/C17H22F2N4/c1-11-8-14(22-17(20)21-11)5-4-13-9-12(6-7-23(2)3)10-15(18)16(13)19/h8-10H,4-7H2,1-3H3,(H2,20,21,22)
Definition date:	2022-12-13
Last modified:	2023-10-06
Release date:	2023-10-11
Identifier:	4-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-6-methylpyrimidin-2-amine

ZJX

ZJX
Name:	1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
Formula:	C17 H18 Cl F N6
SMILES:	CC1(N)CCN(CC1)c1nc2[NH]nc(c2nc1)c1cccc(Cl)c1F
InChi:	InChI=1S/C17H18ClFN6/c1-17(20)5-7-25(8-6-17)12-9-21-15-14(23-24-16(15)22-12)10-3-2-4-11(18)13(10)19/h2-4,9H,5-8,20H2,1H3,(H,22,23,24)
Definition date:	2023-06-27
Last modified:	2023-10-06
Release date:	2023-10-11
Identifier:	1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

SJ6

SJ6
Name:	N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide
Formula:	C21 H17 N3 O2
SMILES:	Cc1ccc2nc(oc2c1)c3ccc(CNC(=O)c4cccnc4)cc3
InChi:	InChI=1S/C21H17N3O2/c1-14-4-9-18-19(11-14)26-21(24-18)16-7-5-15(6-8-16)12-23-20(25)17-3-2-10-22-13-17/h2-11,13H,12H2,1H3,(H,23,25)
Definition date:	2023-04-12
Last modified:	2023-10-06
Release date:	2023-10-11
Identifier:	~{N}-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide

YXT

YXT
Name:	ralimetinib
Formula:	C24 H29 F N6
SMILES:	Fc1ccc(cc1)c1nc([NH]c1c1ccc2nc(N)n(CC(C)(C)C)c2n1)C(C)(C)C
InChi:	InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)
Synonyms:	(5P)-5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine
Definition date:	2023-03-03
Last modified:	2023-10-06
Release date:	2023-10-11
Identifier:	(5P)-5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine

X1D

X1D
Name:	N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide
Formula:	C28 H21 F6 N O4 S
SMILES:	O=S(=O)(N(Cc1ccc(Oc2ccccc2)cc1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChi:	InChI=1S/C28H21F6NO4S/c29-27(30,31)26(36,28(32,33)34)21-13-15-22(16-14-21)35(40(37,38)25-9-5-2-6-10-25)19-20-11-17-24(18-12-20)39-23-7-3-1-4-8-23/h1-18,36H,19H2
Definition date:	2023-05-31
Last modified:	2023-10-06
Release date:	2023-10-11
Identifier:	N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide

YKU

YKU
Name:	3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
Formula:	C23 H16 N4 O
SMILES:	N#Cc1cccc(c1)C(=O)Nc1cc(nn1c1ccccc1)c1ccccc1
InChi:	InChI=1S/C23H16N4O/c24-16-17-8-7-11-19(14-17)23(28)25-22-15-21(18-9-3-1-4-10-18)26-27(22)20-12-5-2-6-13-20/h1-15H,(H,25,28)
Definition date:	2023-06-19
Last modified:	2023-10-06
Release date:	2023-10-11
Identifier:	3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide

XVA

XVA
Name:	4-(difluoromethyl)-6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine
Formula:	C18 H21 F4 N3
SMILES:	FC(F)c1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1
InChi:	InChI=1S/C18H21F4N3/c1-25(2)6-5-11-7-12(17(20)15(19)8-11)3-4-14-9-13(18(21)22)10-16(23)24-14/h7-10,18H,3-6H2,1-2H3,(H2,23,24)
Definition date:	2022-12-13
Last modified:	2023-10-06
Release date:	2023-10-11
Identifier:	4-(difluoromethyl)-6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine

XVF

XVF
Name:	6-(2-{5-[2-(diethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
Formula:	C20 H27 F2 N3
SMILES:	Cc1cc(CCc2cc(CCN(CC)CC)cc(F)c2F)nc(N)c1
InChi:	InChI=1S/C20H27F2N3/c1-4-25(5-2)9-8-15-12-16(20(22)18(21)13-15)6-7-17-10-14(3)11-19(23)24-17/h10-13H,4-9H2,1-3H3,(H2,23,24)
Definition date:	2022-12-13
Last modified:	2023-10-06
Release date:	2023-10-11
Identifier:	6-(2-{5-[2-(diethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine

XVK

XVK
Name:	6-(2-{2,3-difluoro-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
Formula:	C21 H28 F2 N4
SMILES:	Cc1cc(nc(N)c1)CCc1cc(CCN2CCN(C)CC2)cc(F)c1F
InChi:	InChI=1S/C21H28F2N4/c1-15-11-18(25-20(24)12-15)4-3-17-13-16(14-19(22)21(17)23)5-6-27-9-7-26(2)8-10-27/h11-14H,3-10H2,1-2H3,(H2,24,25)
Definition date:	2022-12-13
Last modified:	2023-10-06
Release date:	2023-10-11
Identifier:	6-(2-{2,3-difluoro-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine

XVO

XVO
Name:	6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine
Formula:	C17 H21 F2 N3
SMILES:	Nc1cccc(CCc2cc(CCN(C)C)cc(F)c2F)n1
InChi:	InChI=1S/C17H21F2N3/c1-22(2)9-8-12-10-13(17(19)15(18)11-12)6-7-14-4-3-5-16(20)21-14/h3-5,10-11H,6-9H2,1-2H3,(H2,20,21)
Definition date:	2022-12-13
Last modified:	2023-10-06
Release date:	2023-10-11
Identifier:	6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine

XVU

XVU
Name:	6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
Formula:	C18 H23 F2 N3
SMILES:	Cc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1
InChi:	InChI=1S/C18H23F2N3/c1-12-8-15(22-17(21)9-12)5-4-14-10-13(6-7-23(2)3)11-16(19)18(14)20/h8-11H,4-7H2,1-3H3,(H2,21,22)
Definition date:	2022-12-13
Last modified:	2023-10-06
Release date:	2023-10-11
Identifier:	6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine

XW5

XW5
Name:	6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methoxypyridin-2-amine
Formula:	C18 H23 F2 N3 O
SMILES:	COc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1
InChi:	InChI=1S/C18H23F2N3O/c1-23(2)7-6-12-8-13(18(20)16(19)9-12)4-5-14-10-15(24-3)11-17(21)22-14/h8-11H,4-7H2,1-3H3,(H2,21,22)
Definition date:	2022-12-13
Last modified:	2023-10-06
Release date:	2023-10-11
Identifier:	6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methoxypyridin-2-amine

U9L

U9L
Name:	1-[(3-chlorophenyl)methyl]-4-piperazin-1-yl-pyrrolo[3,2-c]quinoline
Formula:	C22 H21 Cl N4
SMILES:	Clc1cccc(Cn2ccc3c(nc4ccccc4c23)N5CCNCC5)c1
InChi:	InChI=1S/C22H21ClN4/c23-17-5-3-4-16(14-17)15-27-11-8-19-21(27)18-6-1-2-7-20(18)25-22(19)26-12-9-24-10-13-26/h1-8,11,14,24H,9-10,12-13,15H2
Definition date:	2023-01-31
Last modified:	2023-10-06
Release date:	2023-10-11
Identifier:	1-[(3-chlorophenyl)methyl]-4-piperazin-1-yl-pyrrolo[3,2-c]quinoline

U9Q

U9Q
Name:	1-(3-chlorophenyl)sulfonyl-4-piperazin-1-yl-pyrrolo[3,2-c]quinoline
Formula:	C21 H19 Cl N4 O2 S
SMILES:	Clc1cccc(c1)[S](=O)(=O)n2ccc3c(nc4ccccc4c23)N5CCNCC5
InChi:	InChI=1S/C21H19ClN4O2S/c22-15-4-3-5-16(14-15)29(27,28)26-11-8-18-20(26)17-6-1-2-7-19(17)24-21(18)25-12-9-23-10-13-25/h1-8,11,14,23H,9-10,12-13H2
Definition date:	2023-01-31
Last modified:	2023-10-06
Release date:	2023-10-11
Identifier:	1-(3-chlorophenyl)sulfonyl-4-piperazin-1-yl-pyrrolo[3,2-c]quinoline

Z8A

Z8A
Name:	N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexacosanamide
Formula:	C44 H89 N O4
SMILES:	O=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC
InChi:	InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-42,44,46-47,49H,3-40H2,1-2H3,(H,45,48)/t41-,42+,44-/m0/s1
Definition date:	2012-12-17
Last modified:	2023-10-06
Release date:	2023-10-11
Identifier:	N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexacosanamide

YR2

YR2
Name:	(3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine
Formula:	C25 H26 N8 O
SMILES:	NC1c2ccccc2OC21CCN(CC2)c1cnc2c(n[NH]c2n1)N1CCCc2ncccc21
InChi:	InChI=1S/C25H26N8O/c26-22-16-5-1-2-8-19(16)34-25(22)9-13-32(14-10-25)20-15-28-21-23(29-20)30-31-24(21)33-12-4-6-17-18(33)7-3-11-27-17/h1-3,5,7-8,11,15,22H,4,6,9-10,12-14,26H2,(H,29,30,31)/t22-/m1/s1
Definition date:	2023-06-20
Last modified:	2023-10-06
Release date:	2023-10-11
Identifier:	(3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine

WSN

WSN
Name:	N-[(2R)-4-amino-1-imino-4-oxobutan-2-yl]-1-(1-{4-[(2,4-difluorophenyl)methoxy]phenyl}cyclopropane-1-carbonyl)-L-prolinamide
Formula:	C26 H28 F2 N4 O4
SMILES:	O=C(NC(C=N)CC(N)=O)C1CCCN1C(=O)C1(CC1)c1ccc(OCc2ccc(F)cc2F)cc1
InChi:	InChI=1S/C26H28F2N4O4/c27-18-6-3-16(21(28)12-18)15-36-20-7-4-17(5-8-20)26(9-10-26)25(35)32-11-1-2-22(32)24(34)31-19(14-29)13-23(30)33/h3-8,12,14,19,22,29H,1-2,9-11,13,15H2,(H2,30,33)(H,31,34)/b29-14-/t19-,22-/m0/s1
Definition date:	2022-10-17
Last modified:	2023-10-06
Release date:	2023-10-11
Identifier:	N-[(2R)-4-amino-1-imino-4-oxobutan-2-yl]-1-(1-{4-[(2,4-difluorophenyl)methoxy]phenyl}cyclopropane-1-carbonyl)-L-prolinamide

ZCF

ZCF
Name:	N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine
Formula:	C21 H27 N5 O
SMILES:	Cn1cc(cn1)CN(C)Cc1nc(no1)C1(CCCC1)c1ccc(C)cc1
InChi:	InChI=1S/C21H27N5O/c1-16-6-8-18(9-7-16)21(10-4-5-11-21)20-23-19(27-24-20)15-25(2)13-17-12-22-26(3)14-17/h6-9,12,14H,4-5,10-11,13,15H2,1-3H3
Definition date:	2023-03-08
Last modified:	2023-10-06
Release date:	2023-10-11
Identifier:	N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

ZW7

ZW7
Name:	N-{(1S)-2-[(1R,5S,6S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
Formula:	C29 H24 F6 N2 O3
SMILES:	O=C(C(NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F)c1cccc(c1)C(F)(F)F)N1CC2C(CO)C2C1
InChi:	InChI=1S/C29H24F6N2O3/c30-28(31,32)18-10-8-16(9-11-18)20-6-1-2-7-21(20)26(39)36-25(17-4-3-5-19(12-17)29(33,34)35)27(40)37-13-22-23(14-37)24(22)15-38/h1-12,22-25,38H,13-15H2,(H,36,39)/t22-,23+,24+,25-/m0/s1
Definition date:	2023-04-10
Last modified:	2023-10-06
Release date:	2023-10-11
Identifier:	N-{(1S)-2-[(1R,5S,6S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide

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243531

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