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8W5

8W5
Name:	(1~{S},2~{S},4~{R},6~{R},8~{S},9~{S},11~{S},12~{S},13~{R})-9,13-dimethyl-11-oxidanyl-8-(2-oxidanylethanoyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one
Formula:	C25 H34 O6
SMILES:	CCC[CH]1O[CH]2C[CH]3[CH]4CCC5=CC(=O)C=C[C]5(C)[CH]4[CH](O)C[C]3(C)[C]2(O1)C(=O)CO
InChi:	InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1
Definition date:	2017-03-15
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	(1~{S},2~{S},4~{R},6~{R},8~{S},9~{S},11~{S},12~{S},13~{R})-9,13-dimethyl-11-oxidanyl-8-(2-oxidanylethanoyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

8W8

8W8
Name:	2,2,2-tris(fluoranyl)-~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]ethanamide
Formula:	C25 H21 F4 N3 O3
SMILES:	COc1cccc(c1)[CH](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[CH](C)NC(=O)C(F)(F)F
InChi:	InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1
Definition date:	2017-03-16
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	2,2,2-tris(fluoranyl)-~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]ethanamide

9FS

9FS
Name:	5-{5-[(1R,5S,6r)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
Formula:	C20 H24 F3 N5 O
SMILES:	c1nc(c(C(F)(F)F)cc1c2cc(n(C(C)C)n2)C3C4C3CN(C4)C5COC5)N
InChi:	InChI=1S/C20H24F3N5O/c1-10(2)28-17(18-13-6-27(7-14(13)18)12-8-29-9-12)4-16(26-28)11-3-15(20(21,22)23)19(24)25-5-11/h3-5,10,12-14,18H,6-9H2,1-2H3,(H2,24,25)/t13-,14+,18+
Definition date:	2017-05-08
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	5-{5-[(1R,5S,6r)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine

9FV

9FV
Name:	5-{5-[1-(oxetan-3-yl)piperidin-4-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
Formula:	C20 H26 F3 N5 O
SMILES:	c1nc(c(C(F)(F)F)cc1c2cc(n(C(C)C)n2)C3CCN(CC3)C4COC4)N
InChi:	InChI=1S/C20H26F3N5O/c1-12(2)28-18(13-3-5-27(6-4-13)15-10-29-11-15)8-17(26-28)14-7-16(20(21,22)23)19(24)25-9-14/h7-9,12-13,15H,3-6,10-11H2,1-2H3,(H2,24,25)
Definition date:	2017-05-08
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	5-{5-[1-(oxetan-3-yl)piperidin-4-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine

4WH

4WH
Name:	4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole
Formula:	C22 H27 N3 O4 S
SMILES:	CC(C)(C)c1ccc(cc1)S(c2nnn(c2C)c3cc(C)c(OC)cc3OC)(=O)=O
InChi:	InChI=1S/C22H27N3O4S/c1-14-12-18(20(29-7)13-19(14)28-6)25-15(2)21(23-24-25)30(26,27)17-10-8-16(9-11-17)22(3,4)5/h8-13H,1-7H3
Definition date:	2015-06-11
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole

K35

K35
Name:	~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]pentanamide
Formula:	C12 H23 N O6
SMILES:	CCCCC(=O)N[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1CO
InChi:	InChI=1S/C12H23NO6/c1-2-3-4-7(15)13-8-6(5-14)9(16)11(18)12(19)10(8)17/h6,8-12,14,16-19H,2-5H2,1H3,(H,13,15)/t6-,8+,9+,10-,11-,12-/m0/s1
Definition date:	2017-03-07
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]pentanamide

JAY

JAY
Name:	(2R)-2-(2-fluorophenyl)-3-[2-[4-[(2R)-2-(2-fluorophenyl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]piperidin-1-yl]ethyl]-1,2-dihydroquinazolin-4-one
Formula:	C35 H33 F2 N5 O2
SMILES:	Fc1ccccc1[CH]2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5[CH](Nc6ccccc6C5=O)c7ccccc7F
InChi:	InChI=1S/C35H33F2N5O2/c36-28-13-5-1-9-24(28)32-38-30-15-7-3-11-26(30)34(43)41(32)22-21-40-19-17-23(18-20-40)42-33(25-10-2-6-14-29(25)37)39-31-16-8-4-12-27(31)35(42)44/h1-16,23,32-33,38-39H,17-22H2/t32-,33-/m1/s1
Definition date:	2017-02-27
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	(2~{R})-2-(2-fluorophenyl)-3-[2-[4-[(2~{R})-2-(2-fluorophenyl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]piperidin-1-yl]ethyl]-1,2-dihydroquinazolin-4-one

OOO

OOO
Name:	ethyl (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanoate
Formula:	C32 H39 N5 O3
SMILES:	CCOC(=O)[CH](CC(C)C)N[CH]1CC[CH](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
InChi:	InChI=1S/C32H39N5O3/c1-4-39-32(38)28(18-21(2)3)36-23-12-14-24(15-13-23)37-19-27(29-30(33)34-20-35-31(29)37)22-10-16-26(17-11-22)40-25-8-6-5-7-9-25/h5-11,16-17,19-21,23-24,28,36H,4,12-15,18H2,1-3H3,(H2,33,34,35)/t23-,24+,28-/m0/s1
Definition date:	2016-10-06
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	ethyl (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanoate

OOS

OOS
Name:	(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanamide
Formula:	C30 H36 N6 O2
SMILES:	CC(C)C[CH](N[CH]1CC[CH](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25)C(N)=O
InChi:	InChI=1S/C30H36N6O2/c1-19(2)16-26(29(32)37)35-21-10-12-22(13-11-21)36-17-25(27-28(31)33-18-34-30(27)36)20-8-14-24(15-9-20)38-23-6-4-3-5-7-23/h3-9,14-15,17-19,21-22,26,35H,10-13,16H2,1-2H3,(H2,32,37)(H2,31,33,34)/t21-,22-,26-/m0/s1
Definition date:	2016-10-19
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanamide

OOU

OOU
Name:	(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},4-dimethyl-pentanamide
Formula:	C31 H38 N6 O2
SMILES:	CNC(=O)[CH](CC(C)C)N[CH]1CC[CH](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
InChi:	InChI=1S/C31H38N6O2/c1-20(2)17-27(31(38)33-3)36-22-11-13-23(14-12-22)37-18-26(28-29(32)34-19-35-30(28)37)21-9-15-25(16-10-21)39-24-7-5-4-6-8-24/h4-10,15-16,18-20,22-23,27,36H,11-14,17H2,1-3H3,(H,33,38)(H2,32,34,35)/t22-,23-,27-/m0/s1
Definition date:	2016-10-07
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},4-dimethyl-pentanamide

OOV

OOV
Name:	(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},~{N},4-trimethyl-pentanamide
Formula:	C32 H40 N6 O2
SMILES:	CC(C)C[CH](N[CH]1CC[CH](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25)C(=O)N(C)C
InChi:	InChI=1S/C32H40N6O2/c1-21(2)18-28(32(39)37(3)4)36-23-12-14-24(15-13-23)38-19-27(29-30(33)34-20-35-31(29)38)22-10-16-26(17-11-22)40-25-8-6-5-7-9-25/h5-11,16-17,19-21,23-24,28,36H,12-15,18H2,1-4H3,(H2,33,34,35)/t23-,24-,28-/m0/s1
Definition date:	2016-10-07
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},~{N},4-trimethyl-pentanamide

P59

P59
Name:	(2R)-2-(2-fluorophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
Formula:	C20 H15 F N2 O
SMILES:	Fc1ccccc1[CH]2Nc3ccccc3C(=O)N2c4ccccc4
InChi:	InChI=1S/C20H15FN2O/c21-17-12-6-4-10-15(17)19-22-18-13-7-5-11-16(18)20(24)23(19)14-8-2-1-3-9-14/h1-13,19,22H/t19-/m1/s1
Definition date:	2017-02-27
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	(2~{R})-2-(2-fluorophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one

P69

P69
Name:	(2S)-2-(2-fluorophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
Formula:	C20 H15 F N2 O
SMILES:	Fc1ccccc1[CH]2Nc3ccccc3C(=O)N2c4ccccc4
InChi:	InChI=1S/C20H15FN2O/c21-17-12-6-4-10-15(17)19-22-18-13-7-5-11-16(18)20(24)23(19)14-8-2-1-3-9-14/h1-13,19,22H/t19-/m0/s1
Definition date:	2017-02-27
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	(2~{S})-2-(2-fluorophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one

7V7

7V7
Name:	N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
Formula:	C22 H28 N2 O
SMILES:	C2CC(N(c1ccccc1)C(CC)=O)CCN2CCc3ccccc3
InChi:	InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
Definition date:	2016-12-06
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

RC0

RC0
Name:	5-chloranyl-~{N}-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
Formula:	C15 H13 Cl2 N5
SMILES:	Cc1cc(C)n(n1)c2ncc(Cl)c(Nc3ccc(Cl)cc3)n2
InChi:	InChI=1S/C15H13Cl2N5/c1-9-7-10(2)22(21-9)15-18-8-13(17)14(20-15)19-12-5-3-11(16)4-6-12/h3-8H,1-2H3,(H,18,19,20)
Definition date:	2017-01-18
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	5-chloranyl-~{N}-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine

XBS

XBS
Name:	3-[(E)-2-(4-boronophenyl)ethenyl]benzoic acid
Formula:	C15 H13 B O4
SMILES:	c2c(cc(C=Cc1ccc(B(O)O)cc1)cc2)C(O)=O
InChi:	InChI=1S/C15H13BO4/c17-15(18)13-3-1-2-12(10-13)5-4-11-6-8-14(9-7-11)16(19)20/h1-10,19-20H,(H,17,18)/b5-4+
Definition date:	2016-12-07
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	3-[(E)-2-(4-boronophenyl)ethenyl]benzoic acid

XLB

XLB
Name:	3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]benzoic acid
Formula:	C15 H12 B Cl O4
SMILES:	c2c(cc(C=Cc1c(cc(B(O)O)cc1)Cl)cc2)C(O)=O
InChi:	InChI=1S/C15H12BClO4/c17-14-9-13(16(20)21)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,20-21H,(H,18,19)/b5-4+
Definition date:	2016-12-07
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]benzoic acid

XLO

XLO
Name:	3-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzoic acid
Formula:	C15 H11 Cl O3
SMILES:	c2ccc(C=Cc1c(cc(cc1)O)Cl)cc2C(O)=O
InChi:	InChI=1S/C15H11ClO3/c16-14-9-13(17)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,17H,(H,18,19)/b5-4+
Definition date:	2016-12-07
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	3-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzoic acid

S2L

S2L
Name:	5-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol
Formula:	C14 H11 Cl O3
SMILES:	c1c(cc(cc1O)[C@H]=Cc2c(cc(cc2)O)Cl)O
InChi:	InChI=1S/C14H11ClO3/c15-14-8-11(16)4-3-10(14)2-1-9-5-12(17)7-13(18)6-9/h1-8,16-18H/b2-1+
Definition date:	2016-12-06
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	5-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol

XOS

XOS
Name:	3-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
Formula:	C15 H12 O3
SMILES:	c1c(C(O)=O)cc(cc1)[C@H]=[C@H]c2ccc(cc2)O
InChi:	InChI=1S/C15H12O3/c16-14-8-6-11(7-9-14)4-5-12-2-1-3-13(10-12)15(17)18/h1-10,16H,(H,17,18)/b5-4+
Definition date:	2016-12-07
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	3-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid

S4B

S4B
Name:	{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid
Formula:	C14 H13 B O4
SMILES:	c2(ccc(C=Cc1cc(O)cc(O)c1)cc2)B(O)O
InChi:	InChI=1S/C14H13BO4/c16-13-7-11(8-14(17)9-13)2-1-10-3-5-12(6-4-10)15(18)19/h1-9,16-19H/b2-1+
Definition date:	2016-12-06
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid

9L2

9L2
Name:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-phenyl-1~{H}-imidazol-2-yl)oxane-3,4-diol
Formula:	C15 H19 N3 O4
SMILES:	N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]cc(n2)c3ccccc3
InChi:	InChI=1S/C15H19N3O4/c16-11-13(21)12(20)10(7-19)22-14(11)15-17-6-9(18-15)8-4-2-1-3-5-8/h1-6,10-14,19-21H,7,16H2,(H,17,18)/t10-,11-,12-,13-,14-/m1/s1
Definition date:	2017-05-31
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-phenyl-1~{H}-imidazol-2-yl)oxane-3,4-diol

9L8

9L8
Name:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(3-naphthalen-2-yl-1~{H}-1,2,4-triazol-5-yl)oxane-3,4-diol
Formula:	C18 H20 N4 O4
SMILES:	N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]nc(n2)c3ccc4ccccc4c3
InChi:	InChI=1S/C18H20N4O4/c19-13-15(25)14(24)12(8-23)26-16(13)18-20-17(21-22-18)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-16,23-25H,8,19H2,(H,20,21,22)/t12-,13-,14-,15-,16-/m1/s1
Definition date:	2017-06-01
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(3-naphthalen-2-yl-1~{H}-1,2,4-triazol-5-yl)oxane-3,4-diol

9LB

9LB
Name:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(5-phenyl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4-diol
Formula:	C14 H18 N4 O4
SMILES:	N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]c(nn2)c3ccccc3
InChi:	InChI=1S/C14H18N4O4/c15-9-11(21)10(20)8(6-19)22-12(9)14-16-13(17-18-14)7-4-2-1-3-5-7/h1-5,8-12,19-21H,6,15H2,(H,16,17,18)/t8-,9-,10-,11-,12-/m1/s1
Definition date:	2017-06-01
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(5-phenyl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4-diol

9LE

9LE
Name:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1~{H}-imidazol-2-yl)oxane-3,4-diol
Formula:	C19 H21 N3 O4
SMILES:	N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]cc(n2)c3ccc4ccccc4c3
InChi:	InChI=1S/C19H21N3O4/c20-15-17(25)16(24)14(9-23)26-18(15)19-21-8-13(22-19)12-6-5-10-3-1-2-4-11(10)7-12/h1-8,14-18,23-25H,9,20H2,(H,21,22)/t14-,15-,16-,17-,18-/m1/s1
Definition date:	2017-06-01
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1~{H}-imidazol-2-yl)oxane-3,4-diol

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224004

數據於2024-08-21公開中

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