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VQV

VQV
Name:	1-(3,5-di-O-phosphono-alpha-L-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione
Formula:	C9 H14 N2 O12 P2
SMILES:	O=C1N(C=CC(=O)N1)C2C(O)C(OP(O)(=O)O)C(COP(O)(O)=O)O2
InChi:	InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(14)10-5)8-6(13)7(23-25(18,19)20)4(22-8)3-21-24(15,16)17/h1-2,4,6-8,13H,3H2,(H,10,12,14)(H2,15,16,17)(H2,18,19,20)/t4-,6-,7+,8+/m0/s1
Definition date:	2020-09-08
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	1-(3,5-di-O-phosphono-alpha-L-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione

OXW

OXW
Name:	5-fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile
Formula:	C20 H19 F N10
SMILES:	CN1CCC(CC1)n2cc(Nc3ncc4nnn(c5ccc(F)cc5C#N)c4n3)cn2
InChi:	InChI=1S/C20H19FN10/c1-29-6-4-16(5-7-29)30-12-15(10-24-30)25-20-23-11-17-19(26-20)31(28-27-17)18-3-2-14(21)8-13(18)9-22/h2-3,8,10-12,16H,4-7H2,1H3,(H,23,25,26)
Definition date:	2020-04-07
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	5-fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile

OYB

OYB
Name:	~{N}4-[3-(4-methoxyphenyl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine
Formula:	C17 H21 N7 O
SMILES:	COc1ccc(cc1)n2nnc3cnc(N[CH]4CC[CH](N)CC4)nc23
InChi:	InChI=1S/C17H21N7O/c1-25-14-8-6-13(7-9-14)24-16-15(22-23-24)10-19-17(21-16)20-12-4-2-11(18)3-5-12/h6-12H,2-5,18H2,1H3,(H,19,20,21)/t11-,12-
Definition date:	2020-04-07
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	~{N}4-[3-(4-methoxyphenyl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine

P5Q

P5Q
Name:	1-(4-methylphenyl)-1,2,4-triazole
Formula:	C9 H9 N3
SMILES:	Cc1ccc(cc1)n2cncn2
InChi:	InChI=1S/C9H9N3/c1-8-2-4-9(5-3-8)12-7-10-6-11-12/h2-7H,1H3
Definition date:	2020-04-15
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	1-(4-methylphenyl)-1,2,4-triazole

P6H

P6H
Name:	(2-methylsulfonylphenyl)methanol
Formula:	C8 H10 O3 S
SMILES:	C[S](=O)(=O)c1ccccc1CO
InChi:	InChI=1S/C8H10O3S/c1-12(10,11)8-5-3-2-4-7(8)6-9/h2-5,9H,6H2,1H3
Definition date:	2020-04-16
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	(2-methylsulfonylphenyl)methanol

P6Z

P6Z
Name:	3-imidazol-1-ylbenzaldehyde
Formula:	C10 H8 N2 O
SMILES:	O=Cc1cccc(c1)n2ccnc2
InChi:	InChI=1S/C10H8N2O/c13-7-9-2-1-3-10(6-9)12-5-4-11-8-12/h1-8H
Definition date:	2020-04-16
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	3-imidazol-1-ylbenzaldehyde

P7E

P7E
Name:	4-(4-ethanoylpiperazin-1-yl)sulfonylbenzaldehyde
Formula:	C13 H16 N2 O4 S
SMILES:	CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2
InChi:	InChI=1S/C13H16N2O4S/c1-11(17)14-6-8-15(9-7-14)20(18,19)13-4-2-12(10-16)3-5-13/h2-5,10H,6-9H2,1H3
Definition date:	2020-04-16
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	4-(4-ethanoylpiperazin-1-yl)sulfonylbenzaldehyde

P7T

P7T
Name:	4-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]sulfonylbenzaldehyde
Formula:	C13 H17 N O4 S
SMILES:	C[CH]1CN(C[CH](C)O1)[S](=O)(=O)c2ccc(C=O)cc2
InChi:	InChI=1S/C13H17NO4S/c1-10-7-14(8-11(2)18-10)19(16,17)13-5-3-12(9-15)4-6-13/h3-6,9-11H,7-8H2,1-2H3/t10-,11+
Definition date:	2020-04-16
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	4-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]sulfonylbenzaldehyde

P8M

P8M
Name:	2-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
Formula:	C31 H28 F2 N4 O4 S2
SMILES:	C(c2c(Cc1cc(c(S(N)(=O)=O)cc1)F)c(nn2c3scc(n3)C(O)=O)c4ccc(c(c4)C#CC5CCCC5)F)C6CC6
InChi:	InChI=1S/C31H28F2N4O4S2/c32-24-11-10-22(16-21(24)9-7-18-3-1-2-4-18)29-23(13-20-8-12-28(25(33)14-20)43(34,40)41)27(15-19-5-6-19)37(36-29)31-35-26(17-42-31)30(38)39/h8,10-12,14,16-19H,1-6,13,15H2,(H,38,39)(H2,34,40,41)
Definition date:	2019-08-06
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	2-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid

P8V

P8V
Name:	2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-{3-[(5-methylthiophen-2-yl)ethynyl]phenyl}-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
Formula:	C31 H25 F N4 O4 S3
SMILES:	C(c1ccc(C)s1)#Cc2cccc(c2)c3nn(c(c3Cc4cc(c(S(N)(=O)=O)cc4)F)CC5CC5)c6nc(cs6)C(O)=O
InChi:	InChI=1S/C31H25FN4O4S3/c1-18-5-10-23(42-18)11-8-19-3-2-4-22(13-19)29-24(14-21-9-12-28(25(32)15-21)43(33,39)40)27(16-20-6-7-20)36(35-29)31-34-26(17-41-31)30(37)38/h2-5,9-10,12-13,15,17,20H,6-7,14,16H2,1H3,(H,37,38)(H2,33,39,40)
Definition date:	2019-08-06
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-{3-[(5-methylthiophen-2-yl)ethynyl]phenyl}-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

E1O

E1O
Name:	(2R)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-propanoic acid
Formula:	C11 H15 N2 O7 P S
SMILES:	Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CS)C(O)=O)c1O
InChi:	InChI=1S/C11H15N2O7PS/c1-6-10(14)8(3-13-9(5-22)11(15)16)7(2-12-6)4-20-21(17,18)19/h2-3,9,14,22H,4-5H2,1H3,(H,15,16)(H2,17,18,19)/b13-3+/t9-/m0/s1
Definition date:	2019-10-02
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	(2~{R})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-propanoic acid

E1R

E1R
Name:	(2S)-3-acetyloxy-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid
Formula:	C13 H17 N2 O9 P
SMILES:	CC(=O)OC[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
InChi:	InChI=1S/C13H17N2O9P/c1-7-12(17)10(9(3-14-7)5-24-25(20,21)22)4-15-11(13(18)19)6-23-8(2)16/h3-4,11,17H,5-6H2,1-2H3,(H,18,19)(H2,20,21,22)/b15-4+/t11-/m0/s1
Definition date:	2019-10-02
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	(2~{S})-3-acetyloxy-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid

E1U

E1U
Name:	(2S)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-phosphonooxy-propanoic acid
Formula:	C11 H16 N2 O11 P2
SMILES:	Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CO[P](O)(O)=O)C(O)=O)c1O
InChi:	InChI=1S/C11H16N2O11P2/c1-6-10(14)8(7(2-12-6)4-23-25(17,18)19)3-13-9(11(15)16)5-24-26(20,21)22/h2-3,9,14H,4-5H2,1H3,(H,15,16)(H2,17,18,19)(H2,20,21,22)/t9-/m0/s1
Definition date:	2019-10-02
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	(2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-phosphonooxy-propanoic acid

E3X

E3X
Name:	4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenol
Formula:	C12 H15 N O
SMILES:	CN1CCC(=CC1)c2ccc(O)cc2
InChi:	InChI=1S/C12H15NO/c1-13-8-6-11(7-9-13)10-2-4-12(14)5-3-10/h2-6,14H,7-9H2,1H3
Definition date:	2019-10-07
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	4-(1-methyl-3,6-dihydro-2~{H}-pyridin-4-yl)phenol

E7M

E7M
Name:	3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide
Formula:	C30 H29 F3 N6 O2
SMILES:	c5c4ncc(C#Cc1c(C)ccc(c1)C(Nc2cc(c(cc2)CNCCN3CCOCC3)C(F)(F)F)=O)n4ncc5
InChi:	InChI=1S/C30H29F3N6O2/c1-21-4-5-23(17-22(21)7-9-26-20-35-28-3-2-10-36-39(26)28)29(40)37-25-8-6-24(27(18-25)30(31,32)33)19-34-11-12-38-13-15-41-16-14-38/h2-6,8,10,17-18,20,34H,11-16,19H2,1H3,(H,37,40)
Definition date:	2017-12-06
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide

O4Z

O4Z
Name:	1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
Formula:	C16 H19 F N4 O3 S
SMILES:	N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccccc2F)cc1
InChi:	InChI=1S/C16H19FN4O3S/c17-15-4-2-1-3-12(15)11-19-9-10-20-16(22)21-13-5-7-14(8-6-13)25(18,23)24/h1-8,19H,9-11H2,(H2,18,23,24)(H2,20,21,22)
Definition date:	2020-02-04
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea

O55

O55
Name:	1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
Formula:	C16 H19 Br N4 O4 S
SMILES:	N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(Br)cc2O)cc1
InChi:	InChI=1S/C16H19BrN4O4S/c17-12-2-1-11(15(22)9-12)10-19-7-8-20-16(23)21-13-3-5-14(6-4-13)26(18,24)25/h1-6,9,19,22H,7-8,10H2,(H2,18,24,25)(H2,20,21,23)
Definition date:	2020-02-05
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea

O5H

O5H
Name:	1-[2-[(phenylmethyl)amino]ethyl]-3-(3-sulfamoylphenyl)urea
Formula:	C16 H20 N4 O3 S
SMILES:	N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2ccccc2)c1
InChi:	InChI=1S/C16H20N4O3S/c17-24(22,23)15-8-4-7-14(11-15)20-16(21)19-10-9-18-12-13-5-2-1-3-6-13/h1-8,11,18H,9-10,12H2,(H2,17,22,23)(H2,19,20,21)
Definition date:	2020-02-05
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	1-[2-[(phenylmethyl)amino]ethyl]-3-(3-sulfamoylphenyl)urea

O5K

O5K
Name:	1-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
Formula:	C16 H19 F N4 O3 S
SMILES:	N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(F)cc2)cc1
InChi:	InChI=1S/C16H19FN4O3S/c17-13-3-1-12(2-4-13)11-19-9-10-20-16(22)21-14-5-7-15(8-6-14)25(18,23)24/h1-8,19H,9-11H2,(H2,18,23,24)(H2,20,21,22)
Definition date:	2020-02-05
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	1-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea

O5N

O5N
Name:	1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea
Formula:	C16 H19 F N4 O3 S
SMILES:	N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2ccccc2F)c1
InChi:	InChI=1S/C16H19FN4O3S/c17-15-7-2-1-4-12(15)11-19-8-9-20-16(22)21-13-5-3-6-14(10-13)25(18,23)24/h1-7,10,19H,8-9,11H2,(H2,18,23,24)(H2,20,21,22)
Definition date:	2020-02-05
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea

O5T

O5T
Name:	1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea
Formula:	C16 H19 Br N4 O4 S
SMILES:	N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2ccc(Br)cc2O)c1
InChi:	InChI=1S/C16H19BrN4O4S/c17-12-5-4-11(15(22)8-12)10-19-6-7-20-16(23)21-13-2-1-3-14(9-13)26(18,24)25/h1-5,8-9,19,22H,6-7,10H2,(H2,18,24,25)(H2,20,21,23)
Definition date:	2020-02-05
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea

EJ9

EJ9
Name:	(2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
Formula:	C32 H39 N O6 S
SMILES:	Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCCc4c3)c([CH](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O
InChi:	InChI=1S/C32H39NO6S/c1-18-11-12-23(16-19(18)2)27-20(3)26(24-13-14-25-22(17-24)10-9-15-38-25)28(21(4)29(27)33-40(8,36)37)30(31(34)35)39-32(5,6)7/h11-14,16-17,30,33H,9-10,15H2,1-8H3,(H,34,35)/t30-/m0/s1
Definition date:	2019-12-27
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	(2~{S})-2-[2-(3,4-dihydro-2~{H}-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

Q4M

Q4M
Name:	[(1S)-1-(chloromethyl)-1,6-dihydropyrrolo[3,2-e]indol-3(2H)-yl](5-methoxy-1H-indol-2-yl)methanone
Formula:	C21 H18 Cl N3 O2
SMILES:	c54c(cc(C(N2CC(c1c3c(ccc12)ncc3)CCl)=O)n4)cc(cc5)OC
InChi:	InChI=1S/C21H18ClN3O2/c1-27-14-2-3-16-12(8-14)9-18(24-16)21(26)25-11-13(10-22)20-15-6-7-23-17(15)4-5-19(20)25/h2-9,13,23-24H,10-11H2,1H3/t13-/m1/s1
Definition date:	2019-09-20
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	[(1S)-1-(chloromethyl)-1,6-dihydropyrrolo[3,2-e]indol-3(2H)-yl](5-methoxy-1H-indol-2-yl)methanone

Q4P

Q4P
Name:	[(8S)-8-(chloromethyl)-7,8-dihydro-6H-furo[3,2-e]indol-6-yl](5-fluoro-1H-indol-2-yl)methanone
Formula:	C20 H14 Cl F N2 O2
SMILES:	c15c(cc(F)cc1)cc(C(N2CC(CCl)c3c4c(ccc23)occ4)=O)n5
InChi:	InChI=1S/C20H14ClFN2O2/c21-9-12-10-24(17-3-4-18-14(19(12)17)5-6-26-18)20(25)16-8-11-7-13(22)1-2-15(11)23-16/h1-8,12,23H,9-10H2/t12-/m1/s1
Definition date:	2019-09-20
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	[(8S)-8-(chloromethyl)-7,8-dihydro-6H-furo[3,2-e]indol-6-yl](5-fluoro-1H-indol-2-yl)methanone

H8Q

H8Q
Name:	~{N}-[(3~{S},6~{R},12~{R},15~{S},16~{S},19~{S},22~{S},25~{S})-25-[[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]sulfanylmethyl]-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptakis(oxidanylidene)-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-oxidanyl-pyridine-2-carboxamide
Formula:	C53 H67 N9 O10 S
SMILES:	CC[CH]1NC(=O)[CH](NC(=O)c2ncccc2O)[CH](C)OC(=O)[CH](NC(=O)[CH]3CC(=O)[CH](CS[CH]4CN5CCC4CC5)CN3C(=O)[CH](Cc6ccc(cc6)N(C)C)N(C)C(=O)[CH]7CCCN7C1=O)c8ccccc8
InChi:	InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35+,37+,38+,39-,40-,43+,44-,45-/m0/s1
Synonyms:	quinupristin
Definition date:	2018-11-26
Last modified:	2020-09-16
Release date:	2020-07-08
Identifier:	~{N}-[(3~{S},6~{R},12~{R},15~{S},16~{S},19~{S},22~{S},25~{S})-25-[[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]sulfanylmethyl]-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptakis(oxidanylidene)-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-oxidanyl-pyridine-2-carboxamide

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224572

數據於2024-09-04公開中

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