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86D

86D
Name:	3-({(1S)-7-[(difluoromethyl)sulfonyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl}oxy)-5-fluorobenzonitrile
Formula:	C17 H10 F5 N O4 S
SMILES:	N#Cc1cc(cc(F)c1)Oc3c2CC(F)(F)C(c2c(cc3)S(=O)(=O)C(F)F)O
InChi:	InChI=1S/C17H10F5NO4S/c18-9-3-8(7-23)4-10(5-9)27-12-1-2-13(28(25,26)16(19)20)14-11(12)6-17(21,22)15(14)24/h1-5,15-16,24H,6H2/t15-/m0/s1
Definition date:	2017-01-06
Last modified:	2017-01-20
Release date:	2017-01-25
Identifier:	3-({(1S)-7-[(difluoromethyl)sulfonyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl}oxy)-5-fluorobenzonitrile

WMM

WMM
Name:	N-phenyl-4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-1,3-thiazol-2-amine
Formula:	C12 H11 N5 S2
SMILES:	n1c(csc1Nc2ccccc2)CSc3nncn3
InChi:	InChI=1S/C12H11N5S2/c1-2-4-9(5-3-1)15-12-16-10(7-19-12)6-18-11-13-8-14-17-11/h1-5,7-8H,6H2,(H,15,16)(H,13,14,17)
Definition date:	2013-01-22
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	N-phenyl-4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-1,3-thiazol-2-amine

WNN

WNN
Name:	4-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide
Formula:	C20 H18 N6 O3 S
SMILES:	O=C1c4ccccc4N=C(N1)C(=O)NCc3cc(OCCSc2ncnn2)ccc3
InChi:	InChI=1S/C20H18N6O3S/c27-18-15-6-1-2-7-16(15)24-17(25-18)19(28)21-11-13-4-3-5-14(10-13)29-8-9-30-20-22-12-23-26-20/h1-7,10,12H,8-9,11H2,(H,21,28)(H,22,23,26)(H,24,25,27)
Definition date:	2013-01-22
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	4-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide

XNP

XNP
Name:	Tricyclic NADPH
Formula:	C21 H30 N7 O17 P3
SMILES:	NC(=O)C1=CN2[CH](CC1)O[CH]3[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O[P](O)(O)=O)[CH]4O)n5cnc6c(N)ncnc56)O[CH]23
InChi:	InChI=1S/C21H30N7O17P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(44-46(32,33)34)14(30)10(42-21)5-40-48(37,38)45-47(35,36)39-4-9-13(29)15-20(41-9)27-3-8(18(23)31)1-2-11(27)43-15/h3,6-7,9-11,13-16,20-21,29-30H,1-2,4-5H2,(H2,23,31)(H,35,36)(H,37,38)(H2,22,24,25)(H2,32,33,34)/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Definition date:	2016-01-07
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	[[(2~{R},3~{R},3~{a}~{R},4~{a}~{R},9~{a}~{R})-7-aminocarbonyl-3-oxidanyl-3,3~{a},4~{a},5,6,9~{a}-hexahydro-2~{H}-furo[1,2][1,3]oxazolo[3,4-~{a}]pyridin-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate

S76

S76
Name:	6-(METHYLAMINO)-1H-PYRIMIDINE-2,4-DIONE
Formula:	C5 H7 N3 O2
SMILES:	CNC1=CC(=O)NC(=O)N1
InChi:	InChI=1S/C5H7N3O2/c1-6-3-2-4(9)8-5(10)7-3/h2H,1H3,(H3,6,7,8,9,10)
Definition date:	2016-01-06
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	6-(methylamino)-1H-pyrimidine-2,4-dione

B9F

B9F
Name:	[(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-1-[1-hydroxy-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentyl]cyclopentadienyl}iron
Formula:	C20 H26 Fe N2 O2 S
SMILES:	[Fe].O[CH](CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C3CCCC3.C4CCCC4
InChi:	InChI=1S/C15H21N2O2S.C5H5.Fe/c18-12(10-5-1-2-6-10)7-3-4-8-13-14-11(9-20-13)16-15(19)17-14
Definition date:	2016-01-18
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	[(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-1-[1-hydroxy-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentyl]cyclopentadienyl}iron

HG3

HG3
Name:	[(2~{R})-2,3,3-tris(oxidanyl)propyl] dihydrogen phosphate
Formula:	C3 H9 O7 P
SMILES:	OC(O)[CH](O)CO[P](O)(O)=O
InChi:	InChI=1S/C3H9O7P/c4-2(3(5)6)1-10-11(7,8)9/h2-6H,1H2,(H2,7,8,9)/t2-/m1/s1
Definition date:	2016-08-11
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	[(2~{R})-2,3,3-tris(oxidanyl)propyl] dihydrogen phosphate

5HF

5HF
Name:	N-{[(3S)-1-benzylpiperidin-3-yl]methyl}-N-(2-methoxyethyl)naphthalene-2-sulfonamide
Formula:	C26 H32 N2 O3 S
SMILES:	C4N(Cc1ccccc1)CC(CN(CCOC)S(=O)(=O)c3ccc2c(cccc2)c3)CC4
InChi:	InChI=1S/C26H32N2O3S/c1-31-17-16-28(32(29,30)26-14-13-24-11-5-6-12-25(24)18-26)21-23-10-7-15-27(20-23)19-22-8-3-2-4-9-22/h2-6,8-9,11-14,18,23H,7,10,15-17,19-21H2,1H3/t23-/m0/s1
Definition date:	2015-09-25
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	N-{[(3S)-1-benzylpiperidin-3-yl]methyl}-N-(2-methoxyethyl)naphthalene-2-sulfonamide

5HH

5HH
Name:	N-{[(3R)-1-benzylpiperidin-3-yl]methyl}naphthalene-2-sulfonamide
Formula:	C23 H26 N2 O2 S
SMILES:	c1cc2c(cc1)cc(cc2)S(=O)(=O)NCC3CCCN(C3)Cc4ccccc4
InChi:	InChI=1S/C23H26N2O2S/c26-28(27,23-13-12-21-10-4-5-11-22(21)15-23)24-16-20-9-6-14-25(18-20)17-19-7-2-1-3-8-19/h1-5,7-8,10-13,15,20,24H,6,9,14,16-18H2/t20-/m0/s1
Definition date:	2015-09-25
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	N-{[(3R)-1-benzylpiperidin-3-yl]methyl}naphthalene-2-sulfonamide

60M

60M
Name:	6-(phosphonomethyl)pyridine-2-carboxylic acid
Formula:	C7 H8 N O5 P
SMILES:	OC(=O)c1cccc(C[P](O)(O)=O)n1
InChi:	InChI=1S/C7H8NO5P/c9-7(10)6-3-1-2-5(8-6)4-14(11,12)13/h1-3H,4H2,(H,9,10)(H2,11,12,13)
Definition date:	2016-01-11
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	6-(phosphonomethyl)pyridine-2-carboxylic acid

60N

60N
Name:	6-[(~{S})-oxidanyl(phosphono)methyl]pyridine-2-carboxylic acid
Formula:	C7 H8 N O6 P
SMILES:	O[CH](c1cccc(n1)C(O)=O)[P](O)(O)=O
InChi:	InChI=1S/C7H8NO6P/c9-6(10)4-2-1-3-5(8-4)7(11)15(12,13)14/h1-3,7,11H,(H,9,10)(H2,12,13,14)/t7-/m0/s1
Definition date:	2016-01-11
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	6-[(~{S})-oxidanyl(phosphono)methyl]pyridine-2-carboxylic acid

61C

61C
Name:	platinum(4+) chloride azanide [2-(9H-carbazol-9-yl)ethyl]azanide (1:1:2:1)
Formula:	C14 H17 Cl N4 Pt
SMILES:	c13c(cccc1)c2ccccc2n3CCN[Pt](Cl)(N)N
InChi:	InChI=1S/C14H13N2.ClH.2H2N.Pt/c15-9-10-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16
Definition date:	2016-01-12
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	platinum(4+) chloride azanide [2-(9H-carbazol-9-yl)ethyl]azanide (1:1:2:1)

6AK

6AK
Name:	4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid
Formula:	C39 H39 Cl2 N5 O4
SMILES:	C1CCN(C(c4n1c3c(c2c(n(C)nc2C)C)c(Cl)ccc3c4CCCOc5cc(c(c(c5)C)Cl)C)=O)c6cc(cc7c6ccn7C)C(O)=O
InChi:	InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-10-11-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-14-8-13-45(38(47)37(27)46)32-20-25(39(48)49)19-31-29(32)12-15-43(31)5/h10-12,15,17-20H,7-9,13-14,16H2,1-6H3,(H,48,49)
Definition date:	2016-02-26
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid

6AL

6AL
Name:	3-({6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl}amino)benzoic acid
Formula:	C33 H32 Cl2 N4 O4
SMILES:	c5cc(C(O)=O)cc(NC(c3c(CCCOc1cc(C)c(c(C)c1)Cl)c2ccc(Cl)c(c2n3)c4c(C)n(C)nc4C)=O)c5
InChi:	InChI=1S/C33H32Cl2N4O4/c1-17-14-23(15-18(2)29(17)35)43-13-7-10-24-25-11-12-26(34)28(27-19(3)38-39(5)20(27)4)30(25)37-31(24)32(40)36-22-9-6-8-21(16-22)33(41)42/h6,8-9,11-12,14-16,37H,7,10,13H2,1-5H3,(H,36,40)(H,41,42)
Definition date:	2016-02-26
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	3-({6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl}amino)benzoic acid

6WM

6WM
Name:	(8~{R},9~{S},13~{S},14~{S},16~{R},17~{S})-13-methyl-16-(phenylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Formula:	C25 H30 O2
SMILES:	C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](Cc5ccccc5)[CH]2O
InChi:	InChI=1S/C25H30O2/c1-25-12-11-21-20-10-8-19(26)14-17(20)7-9-22(21)23(25)15-18(24(25)27)13-16-5-3-2-4-6-16/h2-6,8,10,14,18,21-24,26-27H,7,9,11-13,15H2,1H3/t18-,21+,22+,23-,24-,25-/m0/s1
Definition date:	2016-07-11
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	(8~{R},9~{S},13~{S},14~{S},16~{R},17~{S})-13-methyl-16-(phenylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

6WP

6WP
Name:	naphthalen-1-yl (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Formula:	C28 H22 O6 S
SMILES:	Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4cccc5ccccc45)c6ccc(O)cc6
InChi:	InChI=1S/C28H22O6S/c29-20-12-8-18(9-13-20)26-24-16-25(28(33-24)27(26)19-10-14-21(30)15-11-19)35(31,32)34-23-7-3-5-17-4-1-2-6-22(17)23/h1-15,24-25,28-30H,16H2/t24-,25+,28+/m0/s1
Definition date:	2016-07-11
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	naphthalen-1-yl (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

6WQ

6WQ
Name:	4-[(5-bromanyl-2,3-dihydroinden-1-ylidene)-(4-hydroxyphenyl)methyl]phenol
Formula:	C22 H17 Br O2
SMILES:	Oc1ccc(cc1)C(c2ccc(O)cc2)=C3CCc4cc(Br)ccc34
InChi:	InChI=1S/C22H17BrO2/c23-17-6-12-20-16(13-17)5-11-21(20)22(14-1-7-18(24)8-2-14)15-3-9-19(25)10-4-15/h1-4,6-10,12-13,24-25H,5,11H2
Definition date:	2016-07-11
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	4-[(5-bromanyl-2,3-dihydroinden-1-ylidene)-(4-hydroxyphenyl)methyl]phenol

6WR

6WR
Name:	(1~{S},3~{a}~{R},7~{a}~{S})-5-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,7,7~{a}-hexahydro-1~{H}-inden-1-ol
Formula:	C15 H17 Cl O2
SMILES:	O[CH]1CC[CH]2CC(=CC[CH]12)c3ccc(O)cc3Cl
InChi:	InChI=1S/C15H17ClO2/c16-14-8-11(17)3-5-12(14)9-1-4-13-10(7-9)2-6-15(13)18/h1,3,5,8,10,13,15,17-18H,2,4,6-7H2/t10-,13+,15+/m1/s1
Definition date:	2016-07-11
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	(1~{S},3~{a}~{R},7~{a}~{S})-5-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,7,7~{a}-hexahydro-1~{H}-inden-1-ol

6WU

6WU
Name:	(1~{S},3~{a}~{R},7~{a}~{S})-5-[2,5-bis(fluoranyl)-4-oxidanyl-phenyl]-7~{a}-methyl-1,2,3,3~{a},4,7-hexahydroinden-1-ol
Formula:	C16 H18 F2 O2
SMILES:	C[C]12CC=C(C[CH]1CC[CH]2O)c3cc(F)c(O)cc3F
InChi:	InChI=1S/C16H18F2O2/c1-16-5-4-9(6-10(16)2-3-15(16)20)11-7-13(18)14(19)8-12(11)17/h4,7-8,10,15,19-20H,2-3,5-6H2,1H3/t10-,15+,16+/m1/s1
Definition date:	2016-07-11
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	(1~{S},3~{a}~{R},7~{a}~{S})-5-[2,5-bis(fluoranyl)-4-oxidanyl-phenyl]-7~{a}-methyl-1,2,3,3~{a},4,7-hexahydroinden-1-ol

6WV

6WV
Name:	(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-phenylazanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
Formula:	C24 H29 N O
SMILES:	C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2Nc5ccccc5
InChi:	InChI=1S/C24H29NO/c1-24-14-13-20-19-10-8-18(26)15-16(19)7-9-21(20)22(24)11-12-23(24)25-17-5-3-2-4-6-17/h2-6,8,10,15,20-23,25-26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,24+/m1/s1
Definition date:	2016-07-11
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-phenylazanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

6WW

6WW
Name:	(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-[methyl(phenyl)amino]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
Formula:	C25 H31 N O
SMILES:	CN([CH]1CC[CH]2[CH]3CCc4cc(O)ccc4[CH]3CC[C]12C)c5ccccc5
InChi:	InChI=1S/C25H31NO/c1-25-15-14-21-20-11-9-19(27)16-17(20)8-10-22(21)23(25)12-13-24(25)26(2)18-6-4-3-5-7-18/h3-7,9,11,16,21-24,27H,8,10,12-15H2,1-2H3/t21-,22-,23+,24+,25+/m1/s1
Definition date:	2016-07-11
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-[methyl(phenyl)amino]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

7BA

7BA
Name:	Combretastatin A4
Formula:	C18 H20 O5
SMILES:	COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O
InChi:	InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-
Definition date:	2016-09-28
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	2-methoxy-5-[(~{Z})-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol

7C5

7C5
Name:	5'-O-(2-amino-4-oxo-1,4-dihydropteridine-6-carbonyl)adenosine
Formula:	C17 H16 N10 O6
SMILES:	NC=4Nc5ncc(C(OCC3C(O)C(C(n2cnc1c2ncnc1N)O3)O)=O)nc5C(N=4)=O
InChi:	InChI=1S/C17H16N10O6/c18-11-7-13(22-3-21-11)27(4-23-7)15-10(29)9(28)6(33-15)2-32-16(31)5-1-20-12-8(24-5)14(30)26-17(19)25-12/h1,3-4,6,9-10,15,28-29H,2H2,(H2,18,21,22)(H3,19,20,25,26,30)/t6-,9-,10-,15-/m1/s1
Definition date:	2016-10-03
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	5'-O-(2-amino-4-oxo-1,4-dihydropteridine-6-carbonyl)adenosine

7C6

7C6
Name:	(3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one
Formula:	C19 H19 N3 O5 S
SMILES:	CC3C2C(N(C)c1ccncc1C2CN3S(c4ccc5c(c4)OCO5)(=O)=O)=O
InChi:	InChI=1S/C19H19N3O5S/c1-11-18-14(13-8-20-6-5-15(13)21(2)19(18)23)9-22(11)28(24,25)12-3-4-16-17(7-12)27-10-26-16/h3-8,11,14,18H,9-10H2,1-2H3/t11-,14+,18+/m0/s1
Definition date:	2016-10-03
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	(3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one

7E3

7E3
Name:	5-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}pentanoic acid
Formula:	C29 H27 Cl O8 S
SMILES:	C=1(C3CC(C(C=1c2ccc(cc2)OCCCCC(O)=O)O3)S(Oc4cccc(c4)Cl)(=O)=O)c5ccc(cc5)O
InChi:	InChI=1S/C29H27ClO8S/c30-20-4-3-5-23(16-20)38-39(34,35)25-17-24-27(18-7-11-21(31)12-8-18)28(29(25)37-24)19-9-13-22(14-10-19)36-15-2-1-6-26(32)33/h3-5,7-14,16,24-25,29,31H,1-2,6,15,17H2,(H,32,33)/t24-,25+,29+/m0/s1
Definition date:	2016-10-28
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	5-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}pentanoic acid

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234136

數據於2025-04-02公開中

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