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8X0

8X0
Name:	(E)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
Formula:	C22 H22 O4
SMILES:	COc1ccc(C=CC(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1
InChi:	InChI=1S/C22H22O4/c1-22(2)14-13-18-20(25-4)12-10-17(21(18)26-22)19(23)11-7-15-5-8-16(24-3)9-6-15/h5-14H,1-4H3/b11-7+
Definition date:	2017-10-25
Last modified:	2018-04-06
Release date:	2018-04-11
Identifier:	(~{E})-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

DV2

DV2
Name:	~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamothioyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]ethanamide
Formula:	C21 H26 N4 O3 S2
SMILES:	C[CH](NC(C)=O)C(=O)N1C[CH](O)C[CH]1C(=S)NCc2ccc(cc2)c3scnc3C
InChi:	InChI=1S/C21H26N4O3S2/c1-12-19(30-11-23-12)16-6-4-15(5-7-16)9-22-20(29)18-8-17(27)10-25(18)21(28)13(2)24-14(3)26/h4-7,11,13,17-18,27H,8-10H2,1-3H3,(H,22,29)(H,24,26)/t13-,17+,18-/m0/s1
Definition date:	2018-02-01
Last modified:	2018-04-06
Release date:	2018-04-11
Identifier:	~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamothioyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]ethanamide

DV5

DV5
Name:	(2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanethioyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula:	C21 H26 N4 O3 S2
SMILES:	C[CH](NC(C)=O)C(=S)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc3C
InChi:	InChI=1S/C21H26N4O3S2/c1-12-19(30-11-23-12)16-6-4-15(5-7-16)9-22-20(28)18-8-17(27)10-25(18)21(29)13(2)24-14(3)26/h4-7,11,13,17-18,27H,8-10H2,1-3H3,(H,22,28)(H,24,26)/t13-,17+,18-/m0/s1
Definition date:	2018-02-01
Last modified:	2018-04-06
Release date:	2018-04-11
Identifier:	(2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanethioyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide

DV8

DV8
Name:	~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamothioyl]-4-oxidanyl-pyrrolidin-1-yl]-1-sulfanylidene-propan-2-yl]ethanamide
Formula:	C21 H26 N4 O2 S3
SMILES:	C[CH](NC(C)=O)C(=S)N1C[CH](O)C[CH]1C(=S)NCc2ccc(cc2)c3scnc3C
InChi:	InChI=1S/C21H26N4O2S3/c1-12-19(30-11-23-12)16-6-4-15(5-7-16)9-22-20(28)18-8-17(27)10-25(18)21(29)13(2)24-14(3)26/h4-7,11,13,17-18,27H,8-10H2,1-3H3,(H,22,28)(H,24,26)/t13-,17+,18-/m0/s1
Definition date:	2018-02-01
Last modified:	2018-04-06
Release date:	2018-04-11
Identifier:	~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamothioyl]-4-oxidanyl-pyrrolidin-1-yl]-1-sulfanylidene-propan-2-yl]ethanamide

EN8

EN8
Name:	(2~{R},3~{R})-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6-amine
Formula:	C12 H17 N O4
SMILES:	CO[C]1(C)Oc2ccc(N)cc2O[C]1(C)OC
InChi:	InChI=1S/C12H17NO4/c1-11(14-3)12(2,15-4)17-10-7-8(13)5-6-9(10)16-11/h5-7H,13H2,1-4H3/t11-,12-/m1/s1
Definition date:	2018-04-02
Last modified:	2018-04-06
Release date:	2018-04-11
Identifier:	(2~{R},3~{R})-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6-amine

ENK

ENK
Name:	(3-phenyl-1,2,4-oxadiazol-5-yl)methanamine
Formula:	C9 H9 N3 O
SMILES:	NCc1onc(n1)c2ccccc2
InChi:	InChI=1S/C9H9N3O/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H,6,10H2
Definition date:	2018-04-02
Last modified:	2018-04-06
Release date:	2018-04-11
Identifier:	(3-phenyl-1,2,4-oxadiazol-5-yl)methanamine

EZS

EZS
Name:	1-{1-[(4-fluorophenyl)methyl]-2-methyl-1H-imidazol-4-yl}ethan-1-one
Formula:	C13 H13 F N2 O
SMILES:	C(c1cn(c(n1)C)Cc2ccc(cc2)F)(C)=O
InChi:	InChI=1S/C13H13FN2O/c1-9(17)13-8-16(10(2)15-13)7-11-3-5-12(14)6-4-11/h3-6,8H,7H2,1-2H3
Definition date:	2018-02-19
Last modified:	2018-04-06
Release date:	2018-04-11
Identifier:	1-{1-[(4-fluorophenyl)methyl]-2-methyl-1H-imidazol-4-yl}ethan-1-one

FE7

FE7
Name:	N-{(3Z)-2-oxo-3-[phenyl({4-[(piperidin-1-yl)methyl]phenyl}amino)methylidene]-2,3-dihydro-1H-indol-5-yl}ethanesulfonamide
Formula:	C29 H32 N4 O3 S
SMILES:	c15c(NC(=O)C/1=C(c2ccccc2)Nc3ccc(cc3)CN4CCCCC4)ccc(c5)NS(CC)(=O)=O
InChi:	InChI=1S/C29H32N4O3S/c1-2-37(35,36)32-24-15-16-26-25(19-24)27(29(34)31-26)28(22-9-5-3-6-10-22)30-23-13-11-21(12-14-23)20-33-17-7-4-8-18-33/h3,5-6,9-16,19,30,32H,2,4,7-8,17-18,20H2,1H3,(H,31,34)/b28-27-
Definition date:	2018-03-26
Last modified:	2018-04-06
Release date:	2018-04-11
Identifier:	N-{(3Z)-2-oxo-3-[phenyl({4-[(piperidin-1-yl)methyl]phenyl}amino)methylidene]-2,3-dihydro-1H-indol-5-yl}ethanesulfonamide

QWV

QWV
Name:	N-[(2S,3R)-3-hydroxy-1-{[6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
Formula:	C59 H107 N O9
SMILES:	C(OC2C(C(C(O)C(COC(CCc1ccccc1)=O)O2)O)O)C(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)C(CCCCCCCCCCCCCCC)O
InChi:	InChI=1S/C59H107NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-54(62)60-51(52(61)44-40-35-33-31-29-27-16-14-12-10-8-6-4-2)48-68-59-58(66)57(65)56(64)53(69-59)49-67-55(63)47-46-50-42-38-37-39-43-50/h37-39,42-43,51-53,56-59,61,64-66H,3-36,40-41,44-49H2,1-2H3,(H,60,62)/t51-,52+,53+,56-,57-,58+,59-/m0/s1
Definition date:	2017-11-20
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	N-[(2S,3R)-3-hydroxy-1-{[6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide

83O

83O
Name:	(2S)-2-azanyl-3-(4H-1,2,4-triazol-3-yl)propanoic acid
Formula:	C5 H8 N4 O2
SMILES:	N[CH](Cc1[nH]cnn1)C(O)=O
InChi:	InChI=1S/C5H8N4O2/c6-3(5(10)11)1-4-7-2-8-9-4/h2-3H,1,6H2,(H,10,11)(H,7,8,9)/t3-/m0/s1
Definition date:	2017-03-31
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	(2~{S})-2-azanyl-3-(4~{H}-1,2,4-triazol-3-yl)propanoic acid

9QN

9QN
Name:	(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
Formula:	C21 H23 Cl2 N3 O4 S
SMILES:	OC[CH]1CN(Cc2ccccn2)C(=O)[CH]3CCC[CH]1N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4
InChi:	InChI=1S/C21H23Cl2N3O4S/c22-15-8-16(23)10-18(9-15)31(29,30)26-19-5-3-6-20(26)21(28)25(11-14(19)13-27)12-17-4-1-2-7-24-17/h1-2,4,7-10,14,19-20,27H,3,5-6,11-13H2/t14-,19-,20+/m1/s1
Definition date:	2017-06-28
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

B1Y

B1Y
Name:	(1R,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C7 H14 N2 O5 S
SMILES:	NC(C(S(=O)(=O)O)O)CC1CCNC1=O
InChi:	InChI=1S/C7H14N2O5S/c8-5(7(11)15(12,13)14)3-4-1-2-9-6(4)10/h4-5,7,11H,1-3,8H2,(H,9,10)(H,12,13,14)/t4-,5-,7+/m0/s1
Definition date:	2017-07-31
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	(1R,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

98D

98D
Name:	1-{6-[(1S)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
Formula:	C26 H30 N8 O2
SMILES:	n3cc2c(N(c1nc(C(O)C)ccc1)N(C2=O)CC=C)nc3Nc5ccc(N4CCN(C)CC4)cc5
InChi:	InChI=1S/C26H30N8O2/c1-4-12-33-25(36)21-17-27-26(30-24(21)34(33)23-7-5-6-22(29-23)18(2)35)28-19-8-10-20(11-9-19)32-15-13-31(3)14-16-32/h4-11,17-18,35H,1,12-16H2,2-3H3,(H,27,28,30)/t18-/m0/s1
Definition date:	2017-04-09
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	1-{6-[(1S)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one

98G

98G
Name:	1-{6-[(1R)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
Formula:	C26 H30 N8 O2
SMILES:	n3cc2c(N(c1nc(C(C)O)ccc1)N(C2=O)CC=C)nc3Nc5ccc(N4CCN(C)CC4)cc5
InChi:	InChI=1S/C26H30N8O2/c1-4-12-33-25(36)21-17-27-26(30-24(21)34(33)23-7-5-6-22(29-23)18(2)35)28-19-8-10-20(11-9-19)32-15-13-31(3)14-16-32/h4-11,17-18,35H,1,12-16H2,2-3H3,(H,27,28,30)/t18-/m1/s1
Definition date:	2017-04-09
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	1-{6-[(1R)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one

99V

99V
Name:	6-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
Formula:	C27 H31 F N8 O2
SMILES:	c1(nc(ccc1)N2N(C(=O)c3c2nc(nc3)Nc4cc(F)c(cc4)N5CCN(C)CC5)CC=C)C(O)(C)C
InChi:	InChI=1S/C27H31FN8O2/c1-5-11-35-25(37)19-17-29-26(32-24(19)36(35)23-8-6-7-22(31-23)27(2,3)38)30-18-9-10-21(20(28)16-18)34-14-12-33(4)13-15-34/h5-10,16-17,38H,1,11-15H2,2-4H3,(H,29,30,32)
Definition date:	2017-04-11
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	6-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one

9CH

9CH
Name:	7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-yl-purine-2,6-dione
Formula:	C20 H20 Cl2 N8 O3
SMILES:	CN1C(=O)N(C)c2nc(N3CCNCC3)n(Cc4oc(nn4)c5ccc(Cl)c(Cl)c5)c2C1=O
InChi:	InChI=1S/C20H20Cl2N8O3/c1-27-16-15(18(31)28(2)20(27)32)30(19(24-16)29-7-5-23-6-8-29)10-14-25-26-17(33-14)11-3-4-12(21)13(22)9-11/h3-4,9,23H,5-8,10H2,1-2H3
Definition date:	2017-05-06
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-yl-purine-2,6-dione

BN7

BN7
Name:	2-methylpropyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate
Formula:	C14 H24 N2 O3 S
SMILES:	O=C(OCC(C)C)CCCCC2C1NC(=O)NC1CS2
InChi:	InChI=1S/C14H24N2O3S/c1-9(2)7-19-12(17)6-4-3-5-11-13-10(8-20-11)15-14(18)16-13/h9-11,13H,3-8H2,1-2H3,(H2,15,16,18)/t10-,11-,13-/m0/s1
Definition date:	2017-04-03
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	2-methylpropyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate

C6Z

C6Z
Name:	6-[(2,4-dichlorophenyl)methyl]pyridazine-3-thiol
Formula:	C11 H8 Cl2 N2 S
SMILES:	Sc1ccc(Cc2ccc(Cl)cc2Cl)nn1
InChi:	InChI=1S/C11H8Cl2N2S/c12-8-2-1-7(10(13)6-8)5-9-3-4-11(16)15-14-9/h1-4,6H,5H2,(H,15,16)
Definition date:	2017-11-15
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	6-[(2,4-dichlorophenyl)methyl]pyridazine-3-thiol

CJ2

CJ2
Name:	3-[(4-methoxyphenyl)methyl]-5-oxidanyl-~{N}-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxamide
Formula:	C18 H15 F3 N4 O3
SMILES:	COc1ccc(Cn2nnc(O)c2C(=O)Nc3cccc(c3)C(F)(F)F)cc1
InChi:	InChI=1S/C18H15F3N4O3/c1-28-14-7-5-11(6-8-14)10-25-15(17(27)23-24-25)16(26)22-13-4-2-3-12(9-13)18(19,20)21/h2-9,27H,10H2,1H3,(H,22,26)
Definition date:	2017-11-27
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	3-[(4-methoxyphenyl)methyl]-5-oxidanyl-~{N}-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxamide

CJ7

CJ7
Name:	8-fluoro-5-methyl-3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole
Formula:	C17 H20 F N5 S
SMILES:	c1c2c(ccc1F)n(C)c3nc(nnc23)SCCN4CCCCC4
InChi:	InChI=1S/C17H20FN5S/c1-22-14-6-5-12(18)11-13(14)15-16(22)19-17(21-20-15)24-10-9-23-7-3-2-4-8-23/h5-6,11H,2-4,7-10H2,1H3
Definition date:	2017-09-25
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	8-fluoro-5-methyl-3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole

CV4

CV4
Name:	N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide
Formula:	C18 H16 F3 N5 O2 S
SMILES:	c1(cc(S(NC)(=O)=O)ccc1)Nc3cc(Nc2ccc(cc2)C(F)(F)F)ncn3
InChi:	InChI=1S/C18H16F3N5O2S/c1-22-29(27,28)15-4-2-3-14(9-15)26-17-10-16(23-11-24-17)25-13-7-5-12(6-8-13)18(19,20)21/h2-11,22H,1H3,(H2,23,24,25,26)
Definition date:	2017-10-03
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide

CVN

CVN
Name:	4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one
Formula:	C15 H8 F6 N2 O2
SMILES:	FC(F)(F)c1cc(Nc2cccc3ONC(=O)c23)cc(c1)C(F)(F)F
InChi:	InChI=1S/C15H8F6N2O2/c16-14(17,18)7-4-8(15(19,20)21)6-9(5-7)22-10-2-1-3-11-12(10)13(24)23-25-11/h1-6,22H,(H,23,24)
Definition date:	2017-12-08
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one

E32

E32
Name:	7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one
Formula:	C17 H18 F N5 O
SMILES:	N[CH]1CCN(C1)c2cc3N(C4CC4)C(=O)c5nccn5c3cc2F
InChi:	InChI=1S/C17H18FN5O/c18-12-7-14-15(8-13(12)21-5-3-10(19)9-21)23(11-1-2-11)17(24)16-20-4-6-22(14)16/h4,6-8,10-11H,1-3,5,9,19H2/t10-/m0/s1
Definition date:	2018-02-14
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one

E3E

E3E
Name:	5-cyclopropyl-8-fluoranyl-7-pyridin-4-yl-imidazo[1,2-a]quinoxalin-4-one
Formula:	C18 H13 F N4 O
SMILES:	Fc1cc2n3ccnc3C(=O)N(C4CC4)c2cc1c5ccncc5
InChi:	InChI=1S/C18H13FN4O/c19-14-10-15-16(9-13(14)11-3-5-20-6-4-11)23(12-1-2-12)18(24)17-21-7-8-22(15)17/h3-10,12H,1-2H2
Definition date:	2018-02-15
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	5-cyclopropyl-8-fluoranyl-7-pyridin-4-yl-imidazo[1,2-a]quinoxalin-4-one

4CZ

4CZ
Name:	2-[4-(ethylsulfonyl)phenyl]-N-{5-[2-(2-methylpropyl)benzoyl]-4-phenyl-1,3-thiazol-2-yl}acetamide
Formula:	C30 H30 N2 O4 S2
SMILES:	N(c2sc(c(c1ccccc1)n2)C(c3c(cccc3)CC(C)C)=O)C(Cc4ccc(cc4)S(CC)(=O)=O)=O
InChi:	InChI=1S/C30H30N2O4S2/c1-4-38(35,36)24-16-14-21(15-17-24)19-26(33)31-30-32-27(22-10-6-5-7-11-22)29(37-30)28(34)25-13-9-8-12-23(25)18-20(2)3/h5-17,20H,4,18-19H2,1-3H3,(H,31,32,33)
Definition date:	2015-03-02
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	2-[4-(ethylsulfonyl)phenyl]-N-{5-[2-(2-methylpropyl)benzoyl]-4-phenyl-1,3-thiazol-2-yl}acetamide

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數據於2025-07-16公開中

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