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6L7

6L7
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azaniumylethyl)-[(3~{S})-3-azaniumyl-4-oxidanyl-4-oxidanylidene-butyl]azanium
Formula:	C16 H29 N8 O5
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](C[NH+](CC[NH3+])CC[CH]([NH3+])C(O)=O)[CH](O)[CH]3O
InChi:	InChI=1S/C16H26N8O5/c17-2-4-23(3-1-8(18)16(27)28)5-9-11(25)12(26)15(29-9)24-7-22-10-13(19)20-6-21-14(10)24/h6-9,11-12,15,25-26H,1-5,17-18H2,(H,27,28)(H2,19,20,21)/p+3/t8-,9+,11+,12+,15+/m0/s1
Definition date:	2016-04-28
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azaniumylethyl)-[(3~{S})-3-azaniumyl-4-oxidanyl-4-oxidanylidene-butyl]azanium

C4K

C4K
Name:	~{N}-(1,3-benzodioxol-5-yl)-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
Formula:	C24 H21 N3 O4
SMILES:	CN(C(=O)c1cc2c(Cc3cccc(C)c3)n[nH]c2cc1O)c4ccc5OCOc5c4
InChi:	InChI=1S/C24H21N3O4/c1-14-4-3-5-15(8-14)9-19-17-11-18(21(28)12-20(17)26-25-19)24(29)27(2)16-6-7-22-23(10-16)31-13-30-22/h3-8,10-12,28H,9,13H2,1-2H3,(H,25,26)
Definition date:	2017-11-11
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-(1,3-benzodioxol-5-yl)-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide

C4N

C4N
Name:	~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
Formula:	C24 H22 Cl N3 O2
SMILES:	CN(Cc1ccc(Cl)cc1)C(=O)c2cc3c(Cc4cccc(C)c4)n[nH]c3cc2O
InChi:	InChI=1S/C24H22ClN3O2/c1-15-4-3-5-17(10-15)11-21-19-12-20(23(29)13-22(19)27-26-21)24(30)28(2)14-16-6-8-18(25)9-7-16/h3-10,12-13,29H,11,14H2,1-2H3,(H,26,27)
Definition date:	2017-11-11
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide

C4T

C4T
Name:	~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-6-oxidanyl-3-(phenylmethyl)-1~{H}-indazole-5-carboxamide
Formula:	C23 H20 Cl N3 O2
SMILES:	CN(Cc1ccc(Cl)cc1)C(=O)c2cc3c(Cc4ccccc4)n[nH]c3cc2O
InChi:	InChI=1S/C23H20ClN3O2/c1-27(14-16-7-9-17(24)10-8-16)23(29)19-12-18-20(11-15-5-3-2-4-6-15)25-26-21(18)13-22(19)28/h2-10,12-13,28H,11,14H2,1H3,(H,25,26)
Definition date:	2017-11-11
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-6-oxidanyl-3-(phenylmethyl)-1~{H}-indazole-5-carboxamide

C8W

C8W
Name:	4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid
Formula:	C20 H19 N5 O5 S
SMILES:	COc1ccc(cc1OCCCC(O)=O)c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23
InChi:	InChI=1S/C20H19N5O5S/c1-29-11-5-4-9(7-12(11)30-6-2-3-13(26)27)14-10(8-21)18(23)25-20-15(14)16(22)17(31-20)19(24)28/h4-5,7H,2-3,6,22H2,1H3,(H2,23,25)(H2,24,28)(H,26,27)
Definition date:	2017-11-23
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid

B5Q

B5Q
Name:	[2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
Formula:	C25 H23 N5 O
SMILES:	CNCc1ccccc1c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2
InChi:	InChI=1S/C25H23N5O/c1-27-13-17-6-4-5-9-20(17)16-10-11-22-21(12-16)23(29-25(26)28-22)24(31)30-14-18-7-2-3-8-19(18)15-30/h2-12,27H,13-15H2,1H3,(H2,26,28,29)
Definition date:	2017-09-18
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	[2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

BA8

BA8
Name:	4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol
Formula:	C22 H18 Cl N3 O2
SMILES:	Oc1cc(O)c(cc1CCc2ccccn2)c3ccnn3c4ccccc4Cl
InChi:	InChI=1S/C22H18ClN3O2/c23-18-6-1-2-7-20(18)26-19(10-12-25-26)17-13-15(21(27)14-22(17)28)8-9-16-5-3-4-11-24-16/h1-7,10-14,27-28H,8-9H2
Definition date:	2017-09-29
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol

BAW

BAW
Name:	4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol
Formula:	C18 H17 F N2 O2
SMILES:	CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccccc3F
InChi:	InChI=1S/C18H17FN2O2/c1-3-11-8-13(16(23)9-15(11)22)18-17(10(2)20-21-18)12-6-4-5-7-14(12)19/h4-9,22-23H,3H2,1-2H3,(H,20,21)
Definition date:	2017-09-29
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol

D8Q

D8Q
Name:	~{N}-(2-azanylethyl)-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
Formula:	C9 H13 N3 O2
SMILES:	CN1C=C(C=CC1=O)C(=O)NCCN
InChi:	InChI=1S/C9H13N3O2/c1-12-6-7(2-3-8(12)13)9(14)11-5-4-10/h2-3,6H,4-5,10H2,1H3,(H,11,14)
Definition date:	2018-01-10
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-(2-azanylethyl)-1-methyl-6-oxidanylidene-pyridine-3-carboxamide

D9B

D9B
Name:	~{N}-[3-[2-(dimethylamino)ethyl]-2-oxidanylidene-1,3-benzoxazol-5-yl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
Formula:	C18 H20 N4 O4
SMILES:	CN(C)CCN1C(=O)Oc2ccc(NC(=O)C3=CN(C)C(=O)C=C3)cc12
InChi:	InChI=1S/C18H20N4O4/c1-20(2)8-9-22-14-10-13(5-6-15(14)26-18(22)25)19-17(24)12-4-7-16(23)21(3)11-12/h4-7,10-11H,8-9H2,1-3H3,(H,19,24)
Definition date:	2018-01-10
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-[3-[2-(dimethylamino)ethyl]-2-oxidanylidene-1,3-benzoxazol-5-yl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide

D9K

D9K
Name:	~{N}-[(3~{S})-1,1-bis(oxidanylidene)thian-3-yl]-2-methyl-pyridin-3-amine
Formula:	C11 H16 N2 O2 S
SMILES:	Cc1ncccc1N[CH]2CCC[S](=O)(=O)C2
InChi:	InChI=1S/C11H16N2O2S/c1-9-11(5-2-6-12-9)13-10-4-3-7-16(14,15)8-10/h2,5-6,10,13H,3-4,7-8H2,1H3/t10-/m0/s1
Definition date:	2018-01-11
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-[(3~{S})-1,1-bis(oxidanylidene)thian-3-yl]-2-methyl-pyridin-3-amine

D9Q

D9Q
Name:	1-methyl-6-oxidanylidene-~{N}-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
Formula:	C13 H19 N3 O2
SMILES:	CN1C=C(C=CC1=O)C(=O)NCCN2CCCC2
InChi:	InChI=1S/C13H19N3O2/c1-15-10-11(4-5-12(15)17)13(18)14-6-9-16-7-2-3-8-16/h4-5,10H,2-3,6-9H2,1H3,(H,14,18)
Definition date:	2018-01-11
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	1-methyl-6-oxidanylidene-~{N}-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide

D9T

D9T
Name:	~{N}-[(1-azanylcyclohexyl)methyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
Formula:	C14 H21 N3 O2
SMILES:	CN1C=C(C=CC1=O)C(=O)NCC2(N)CCCCC2
InChi:	InChI=1S/C14H21N3O2/c1-17-9-11(5-6-12(17)18)13(19)16-10-14(15)7-3-2-4-8-14/h5-6,9H,2-4,7-8,10,15H2,1H3,(H,16,19)
Definition date:	2018-01-11
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-[(1-azanylcyclohexyl)methyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide

DKN

DKN
Name:	Disorazole Z
Formula:	C40 H46 N2 O12
SMILES:	COC(=O)[C](C)([CH](O)C=CC)[CH]1CC=CC=CC=Cc2occ(n2)C(=O)O[CH](CC=CC=CC=Cc3occ(n3)C(=O)O1)[C](C)([CH](O)C=CC)C(=O)OC
InChi:	InChI=1S/C40H46N2O12/c1-7-19-29(43)39(3,37(47)49-5)31-21-15-11-9-13-17-24-34-42-28(26-52-34)36(46)54-32(40(4,38(48)50-6)30(44)20-8-2)22-16-12-10-14-18-23-33-41-27(25-51-33)35(45)53-31/h7-20,23-26,29-32,43-44H,21-22H2,1-6H3/b13-9+,14-10+,15-11-,16-12-,19-7+,20-8+,23-18+,24-17+/t29-,30-,31-,32-,39-,40-/m0/s1
Definition date:	2018-01-23
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	methyl (~{E},2~{S},3~{S})-2-[(4~{S},6~{Z},8~{E},10~{E},18~{S},20~{Z},22~{E},24~{E})-18-[(~{E},2~{S},3~{S})-1-methoxy-2-methyl-3-oxidanyl-1-oxidanylidene-hex-4-en-2-yl]-2,16-bis(oxidanylidene)-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.1^{12,15}]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-2-methyl-3-oxidanyl-hex-4-enoate

EE4

EE4
Name:	N-[(3R,4R)-4-{[4-(2-fluoro-3-methoxy-6-propoxybenzene-1-carbonyl)benzene-1-carbonyl]amino}pyrrolidin-3-yl]-1H-indazole-5-carboxamide
Formula:	C30 H30 F N5 O5
SMILES:	c5c(C(c1c(OCCC)ccc(c1F)OC)=O)ccc(C(=O)NC2C(CNC2)NC(=O)c3cc4c(cc3)nnc4)c5
InChi:	InChI=1S/C30H30FN5O5/c1-3-12-41-24-10-11-25(40-2)27(31)26(24)28(37)17-4-6-18(7-5-17)29(38)34-22-15-32-16-23(22)35-30(39)19-8-9-21-20(13-19)14-33-36-21/h4-11,13-14,22-23,32H,3,12,15-16H2,1-2H3,(H,33,36)(H,34,38)(H,35,39)/t22-,23-/m1/s1
Definition date:	2018-01-03
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	N-[(3R,4R)-4-{[4-(2-fluoro-3-methoxy-6-propoxybenzene-1-carbonyl)benzene-1-carbonyl]amino}pyrrolidin-3-yl]-1H-indazole-5-carboxamide

G6J

G6J
Name:	(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-dipropyl-7,8-dihydropteridin-6(5H)-one
Formula:	C19 H23 F2 N5 O2
SMILES:	c3(F)cc(Nc1nc2c(cn1)N(C(=O)C(C)N2CCC)CCC)cc(c3O)F
InChi:	InChI=1S/C19H23F2N5O2/c1-4-6-25-11(3)18(28)26(7-5-2)15-10-22-19(24-17(15)25)23-12-8-13(20)16(27)14(21)9-12/h8-11,27H,4-7H2,1-3H3,(H,22,23,24)/t11-/m1/s1
Definition date:	2018-05-10
Last modified:	2018-05-18
Release date:	2018-05-23
Identifier:	(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-dipropyl-7,8-dihydropteridin-6(5H)-one

G6Y

G6Y
Name:	3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid
Formula:	C24 H24 N4 O3
SMILES:	c1(nc(nc(c1C#CC(c2cc(cc(c2)OC)c3ccc(cc3)C(O)=O)C)N)N)CC
InChi:	InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m0/s1
Definition date:	2018-05-11
Last modified:	2018-05-18
Release date:	2018-05-23
Identifier:	3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid

G7D

G7D
Name:	N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid
Formula:	C19 H19 N7 O7
SMILES:	C2(c3nc(CNc1cc(c(C(NC(CCC(=O)O)C(O)=O)=O)cc1)O)cnc3N=C(N)N2)=O
InChi:	InChI=1S/C19H19N7O7/c20-19-25-15-14(17(31)26-19)23-9(7-22-15)6-21-8-1-2-10(12(27)5-8)16(30)24-11(18(32)33)3-4-13(28)29/h1-2,5,7,11,21,27H,3-4,6H2,(H,24,30)(H,28,29)(H,32,33)(H3,20,22,25,26,31)/t11-/m0/s1
Definition date:	2018-05-11
Last modified:	2018-05-18
Release date:	2018-05-23
Identifier:	N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid

G8J

G8J
Name:	6-ethyl-5-{(3S)-3-[2-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
Formula:	C22 H23 N5 O
SMILES:	c3(CC)c(C#CC(c1c(ccc(c1)c2ccncc2)OC)C)c(nc(n3)N)N
InChi:	InChI=1S/C22H23N5O/c1-4-19-17(21(23)27-22(24)26-19)7-5-14(2)18-13-16(6-8-20(18)28-3)15-9-11-25-12-10-15/h6,8-14H,4H2,1-3H3,(H4,23,24,26,27)/t14-/m0/s1
Definition date:	2018-05-14
Last modified:	2018-05-18
Release date:	2018-05-23
Identifier:	6-ethyl-5-{(3S)-3-[2-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine

5UV

5UV
Name:	7-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine
Formula:	C19 H15 Cl2 F N2
SMILES:	Fc1ccc(Nc2c3CCCCc3nc4ccc(Cl)cc24)cc1Cl
InChi:	InChI=1S/C19H15Cl2FN2/c20-11-5-8-18-14(9-11)19(13-3-1-2-4-17(13)24-18)23-12-6-7-16(22)15(21)10-12/h5-10H,1-4H2,(H,23,24)
Definition date:	2015-12-03
Last modified:	2018-05-18
Release date:	2018-05-23
Identifier:	7-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine

5UW

5UW
Name:	~{N}-(3,3-diphenylpropyl)piperidin-4-amine
Formula:	C20 H26 N2
SMILES:	C1CC(CCN1)NCCC(c2ccccc2)c3ccccc3
InChi:	InChI=1S/C20H26N2/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)13-16-22-19-11-14-21-15-12-19/h1-10,19-22H,11-16H2
Definition date:	2015-12-03
Last modified:	2018-05-18
Release date:	2018-05-23
Identifier:	~{N}-(3,3-diphenylpropyl)piperidin-4-amine

5UX

5UX
Name:	6-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine
Formula:	C19 H15 Cl2 F N2
SMILES:	Fc1ccc(Nc2c3CCCCc3nc4cc(Cl)ccc24)cc1Cl
InChi:	InChI=1S/C19H15Cl2FN2/c20-11-5-7-14-18(9-11)24-17-4-2-1-3-13(17)19(14)23-12-6-8-16(22)15(21)10-12/h5-10H,1-4H2,(H,23,24)
Definition date:	2015-12-03
Last modified:	2018-05-18
Release date:	2018-05-23
Identifier:	6-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine

EZ1

EZ1
Name:	4-[(prop-2-en-1-yl)selanyl]benzene-1-sulfonamide
Formula:	C9 H11 N O2 S Se
SMILES:	c1c(ccc(c1)[Se]C[C@H]=C)S(N)(=O)=O
InChi:	InChI=1S/C9H11NO2SSe/c1-2-7-14-9-5-3-8(4-6-9)13(10,11)12/h2-6H,1,7H2,(H2,10,11,12)
Definition date:	2018-02-13
Last modified:	2018-05-18
Release date:	2018-05-23
Identifier:	4-[(prop-2-en-1-yl)selanyl]benzene-1-sulfonamide

F51

F51
Name:	2-([1,1'-biphenyl]-4-yl)-3-methyl-1,7-naphthyridine-4-carboxylic acid
Formula:	C22 H16 N2 O2
SMILES:	n2cc1nc(c(C)c(c1cc2)C(O)=O)c3ccc(cc3)c4ccccc4
InChi:	InChI=1S/C22H16N2O2/c1-14-20(22(25)26)18-11-12-23-13-19(18)24-21(14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,25,26)
Definition date:	2018-02-27
Last modified:	2018-05-18
Release date:	2018-05-23
Identifier:	2-([1,1'-biphenyl]-4-yl)-3-methyl-1,7-naphthyridine-4-carboxylic acid

F54

F54
Name:	2-[4-(2-chloro-6-methylpyridin-3-yl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid
Formula:	C23 H16 Cl F N2 O2
SMILES:	c2(c1ccc(C)nc1Cl)ccc(cc2)c4nc3ccc(F)cc3c(c4C)C(=O)O
InChi:	InChI=1S/C23H16ClFN2O2/c1-12-3-9-17(22(24)26-12)14-4-6-15(7-5-14)21-13(2)20(23(28)29)18-11-16(25)8-10-19(18)27-21/h3-11H,1-2H3,(H,28,29)
Definition date:	2018-02-27
Last modified:	2018-05-18
Release date:	2018-05-23
Identifier:	2-[4-(2-chloro-6-methylpyridin-3-yl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid

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226707

數據於2024-10-30公開中

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