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YGM

YGM
Name:	(but-3-en-1-yl)benzene
Formula:	C10 H12
SMILES:	C=CCCc1ccccc1
InChi:	InChI=1S/C10H12/c1-2-3-7-10-8-5-4-6-9-10/h2,4-6,8-9H,1,3,7H2
Definition date:	2021-03-03
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	(but-3-en-1-yl)benzene

NY3

NY3
Name:	2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl ~{N}-[[3-(1~{H}-imidazol-5-yl)phenyl]methyl]carbamate
Formula:	C27 H30 N4 O4
SMILES:	CCN(CC)c1ccc2C(=C(CCOC(=O)NCc3cccc(c3)c4[nH]cnc4)C(=O)Oc2c1)C
InChi:	InChI=1S/C27H30N4O4/c1-4-31(5-2)21-9-10-22-18(3)23(26(32)35-25(22)14-21)11-12-34-27(33)29-15-19-7-6-8-20(13-19)24-16-28-17-30-24/h6-10,13-14,16-17H,4-5,11-12,15H2,1-3H3,(H,28,30)(H,29,33)
Definition date:	2021-02-09
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl ~{N}-[[3-(1~{H}-imidazol-5-yl)phenyl]methyl]carbamate

YGV

YGV
Name:	1-chloro-2-(methylsulfanyl)benzene
Formula:	C7 H7 Cl S
SMILES:	CSc1ccccc1Cl
InChi:	InChI=1S/C7H7ClS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
Definition date:	2021-03-03
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	1-chloro-2-(methylsulfanyl)benzene

NY6

NY6
Name:	3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-8-(1~{H}-imidazol-5-ylcarbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
Formula:	C27 H32 N6 O5
SMILES:	CCN(CC)c1ccc2C(=C(CCN3C(=O)NC4(CCN(CC4)C(=O)c5[nH]cnc5)C3=O)C(=O)Oc2c1)C
InChi:	InChI=1S/C27H32N6O5/c1-4-31(5-2)18-6-7-19-17(3)20(24(35)38-22(19)14-18)8-11-33-25(36)27(30-26(33)37)9-12-32(13-10-27)23(34)21-15-28-16-29-21/h6-7,14-16H,4-5,8-13H2,1-3H3,(H,28,29)(H,30,37)
Definition date:	2021-02-09
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-8-(1~{H}-imidazol-5-ylcarbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

XBY

XBY
Name:	3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxamide
Formula:	C20 H20 F3 N3 O2
SMILES:	c3cc(Cc2c(c(C(NC(c1cc(C)on1)C)=O)nc2)C)ccc3C(F)(F)F
InChi:	InChI=1S/C20H20F3N3O2/c1-11-8-17(26-28-11)13(3)25-19(27)18-12(2)15(10-24-18)9-14-4-6-16(7-5-14)20(21,22)23/h4-8,10,13,24H,9H2,1-3H3,(H,25,27)/t13-/m1/s1
Definition date:	2020-12-09
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxamide

NYO

NYO
Name:	(5~{R})-3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-7-(1~{H}-imidazol-4-ylcarbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
Formula:	C26 H30 N6 O5
SMILES:	CCN(CC)c1ccc2C(=C(CCN3C(=O)N[C]4(CCN(C4)C(=O)c5c[nH]cn5)C3=O)C(=O)Oc2c1)C
InChi:	InChI=1S/C26H30N6O5/c1-4-30(5-2)17-6-7-18-16(3)19(23(34)37-21(18)12-17)8-10-32-24(35)26(29-25(32)36)9-11-31(14-26)22(33)20-13-27-15-28-20/h6-7,12-13,15H,4-5,8-11,14H2,1-3H3,(H,27,28)(H,29,36)/t26-/m1/s1
Definition date:	2021-02-09
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	(5~{R})-3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-7-(1~{H}-imidazol-4-ylcarbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

XC7

XC7
Name:	3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide
Formula:	C19 H19 F3 N6 O
SMILES:	c1nc(C(F)(F)F)ccc1C2(CC2)c3cnc(c3C)C(=O)NC(c4ncnn4)C
InChi:	InChI=1S/C19H19F3N6O/c1-10-13(8-24-15(10)17(29)27-11(2)16-25-9-26-28-16)18(5-6-18)12-3-4-14(23-7-12)19(20,21)22/h3-4,7-9,11,24H,5-6H2,1-2H3,(H,27,29)(H,25,26,28)/t11-/m1/s1
Definition date:	2020-12-10
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide

XCD

XCD
Name:	3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-indol-3-yl]-1H-pyrrole-2-carboxamide
Formula:	C21 H19 F3 N4 O2
SMILES:	Cc4cc(C(NC(c3c(c(c1c2c(nc1)cc(cc2)C(F)(F)F)cn3)C)=O)C)no4
InChi:	InChI=1S/C21H19F3N4O2/c1-10-6-17(28-30-10)12(3)27-20(29)19-11(2)15(8-26-19)16-9-25-18-7-13(21(22,23)24)4-5-14(16)18/h4-9,12,25-26H,1-3H3,(H,27,29)/t12-/m1/s1
Definition date:	2020-12-10
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-indol-3-yl]-1H-pyrrole-2-carboxamide

XCM

XCM
Name:	3-methyl-N-[(1R)-1-(5-methyl-1H-pyrazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide
Formula:	C21 H22 F3 N5 O
SMILES:	Cc4nnc(C(C)NC(c1c(c(cn1)C2(CC2)c3ccc(C(F)(F)F)nc3)C)=O)c4
InChi:	InChI=1S/C21H22F3N5O/c1-11-8-16(29-28-11)13(3)27-19(30)18-12(2)15(10-26-18)20(6-7-20)14-4-5-17(25-9-14)21(22,23)24/h4-5,8-10,13,26H,6-7H2,1-3H3,(H,27,30)(H,28,29)/t13-/m1/s1
Definition date:	2020-12-11
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	3-methyl-N-[(1R)-1-(5-methyl-1H-pyrazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide

XCV

XCV
Name:	N-[(1R)-1-(5-cyano-1H-pyrazol-3-yl)ethyl]-3-methyl-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide
Formula:	C21 H19 F3 N6 O
SMILES:	c1(nnc(c1)C(NC(c2c(c(cn2)C4(c3cnc(cc3)C(F)(F)F)CC4)C)=O)C)C#N
InChi:	InChI=1S/C21H19F3N6O/c1-11-15(20(5-6-20)13-3-4-17(26-9-13)21(22,23)24)10-27-18(11)19(31)28-12(2)16-7-14(8-25)29-30-16/h3-4,7,9-10,12,27H,5-6H2,1-2H3,(H,28,31)(H,29,30)/t12-/m1/s1
Definition date:	2020-12-11
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	N-[(1R)-1-(5-cyano-1H-pyrazol-3-yl)ethyl]-3-methyl-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide

VP7

VP7
Name:	4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol
Formula:	C20 H20 N4 O
SMILES:	n1cc2c(nc1N)c3c(CCC2)nc4c3cc(C#CC(C)(C)O)cc4
InChi:	InChI=1S/C20H20N4O/c1-20(2,25)9-8-12-6-7-15-14(10-12)17-16(23-15)5-3-4-13-11-22-19(21)24-18(13)17/h6-7,10-11,23,25H,3-5H2,1-2H3,(H2,21,22,24)
Definition date:	2020-08-31
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol

XE7

XE7
Name:	3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrrole-2-carbonyl)amino]ethyl}-1H-pyrazole-5-carboxamide
Formula:	C19 H19 F3 N6 O2
SMILES:	c1cc(C(F)(F)F)ncc1Cc3cnc(C(NC(C)c2cc(nn2)C(N)=O)=O)c3C
InChi:	InChI=1S/C19H19F3N6O2/c1-9-12(5-11-3-4-15(24-7-11)19(20,21)22)8-25-16(9)18(30)26-10(2)13-6-14(17(23)29)28-27-13/h3-4,6-8,10,25H,5H2,1-2H3,(H2,23,29)(H,26,30)(H,27,28)/t10-/m1/s1
Definition date:	2020-12-14
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrrole-2-carbonyl)amino]ethyl}-1H-pyrazole-5-carboxamide

UJ7

UJ7
Name:	(2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide
Formula:	C35 H49 N5 O3 S
SMILES:	N2(CC(C(NCc1cccs1)=O)N(CC2)C(C(CC3CCCCC3)NC4CCCCC4)=O)C=6OC(c5ccccc5)C(C)N=6
InChi:	InChI=1S/C35H49N5O3S/c1-25-32(27-14-7-3-8-15-27)43-35(37-25)39-19-20-40(31(24-39)33(41)36-23-29-18-11-21-44-29)34(42)30(22-26-12-5-2-6-13-26)38-28-16-9-4-10-17-28/h3,7-8,11,14-15,18,21,25-26,28,30-32,38H,2,4-6,9-10,12-13,16-17,19-20,22-24H2,1H3,(H,36,41)/t25-,30-,31+,32-/m1/s1
Definition date:	2020-05-18
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	(2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide

UJA

UJA
Name:	(2S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-(N,3-dicyclohexyl-D-alanyl)-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide
Formula:	C32 H42 Cl N5 O3 S
SMILES:	C3N(c1oc2c(n1)cc(Cl)cc2)CCN(C3C(NCc4cccs4)=O)C(=O)C(CC5CCCCC5)NC6CCCCC6
InChi:	InChI=1S/C32H42ClN5O3S/c33-23-13-14-29-26(19-23)36-32(41-29)37-15-16-38(28(21-37)30(39)34-20-25-12-7-17-42-25)31(40)27(18-22-8-3-1-4-9-22)35-24-10-5-2-6-11-24/h7,12-14,17,19,22,24,27-28,35H,1-6,8-11,15-16,18,20-21H2,(H,34,39)/t27-,28+/m1/s1
Definition date:	2020-05-18
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	(2S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-(N,3-dicyclohexyl-D-alanyl)-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide

Y7V

Y7V
Name:	1-fluoranyl-3-iodanyl-benzene
Formula:	C6 H4 F I
SMILES:	Fc1cccc(I)c1
InChi:	InChI=1S/C6H4FI/c7-5-2-1-3-6(8)4-5/h1-4H
Definition date:	2021-02-10
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	1-fluoranyl-3-iodanyl-benzene

Y84

Y84
Name:	1-fluoranylnaphthalene
Formula:	C10 H7 F
SMILES:	Fc1cccc2ccccc12
InChi:	InChI=1S/C10H7F/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
Definition date:	2021-02-10
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	1-fluoranylnaphthalene

Y87

Y87
Name:	1-bromanyl-4-fluoranyl-benzene
Formula:	C6 H4 Br F
SMILES:	Fc1ccc(Br)cc1
InChi:	InChI=1S/C6H4BrF/c7-5-1-3-6(8)4-2-5/h1-4H
Definition date:	2021-02-10
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	1-bromanyl-4-fluoranyl-benzene

Y8D

Y8D
Name:	1-fluoranyl-4-iodanyl-benzene
Formula:	C6 H4 F I
SMILES:	Fc1ccc(I)cc1
InChi:	InChI=1S/C6H4FI/c7-5-1-3-6(8)4-2-5/h1-4H
Definition date:	2021-02-10
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	1-fluoranyl-4-iodanyl-benzene

ZNV

ZNV
Name:	1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene
Formula:	C9 H9 F O
SMILES:	Fc1ccccc1OCC=C
InChi:	InChI=1S/C9H9FO/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6H,1,7H2
Definition date:	2021-05-12
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene

Y8M

Y8M
Name:	4-(3-phenylpropyl)aniline
Formula:	C15 H17 N
SMILES:	Nc1ccc(CCCc2ccccc2)cc1
InChi:	InChI=1S/C15H17N/c16-15-11-9-14(10-12-15)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8,16H2
Definition date:	2021-02-10
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	4-(3-phenylpropyl)aniline

VSY

VSY
Name:	(3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol
Formula:	C16 H16 N6 O
SMILES:	Nc3nccc(n2c1cc(C#CC(C)(O)CC)ncc1cn2)n3
InChi:	InChI=1S/C16H16N6O/c1-3-16(2,23)6-4-12-8-13-11(9-19-12)10-20-22(13)14-5-7-18-15(17)21-14/h5,7-10,23H,3H2,1-2H3,(H2,17,18,21)/t16-/m0/s1
Definition date:	2020-09-11
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	(3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol

VEB

VEB
Name:	[oxidanyl-[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxy-phosphoryl]methylphosphonic acid
Formula:	C7 H21 O26 P7
SMILES:	O[P](O)(=O)C[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
InChi:	InChI=1S/C7H21O26P7/c8-34(9,10)1-35(11,12)28-2-3(29-36(13,14)15)5(31-38(19,20)21)7(33-40(25,26)27)6(32-39(22,23)24)4(2)30-37(16,17)18/h2-7H,1H2,(H,11,12)(H2,8,9,10)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)/t2-,3-,4-,5+,6-,7-/m0/s1
Synonyms:	PCP-InsP7
Definition date:	2021-05-11
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	[oxidanyl-[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxy-phosphoryl]methylphosphonic acid

YQM

YQM
Name:	Eravacycline
Formula:	C27 H31 F N4 O8
SMILES:	O=C(Nc1cc(F)c2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c1O)CN1CCCC1
InChi:	InChI=1S/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34-35,38,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/t11-,13-,20-,27-/m0/s1
Definition date:	2021-03-23
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(pyrrolidin-1-yl)acetamido]-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide

WU1

WU1
Name:	2-[2-(3-chloranyl-4-methoxy-phenyl)ethyl]-~{N}-cyclohexyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-3-amine
Formula:	C27 H31 Cl N4 O2
SMILES:	COc1ccc(CCc2nc3cc(ccn3c2NC4CCCCC4)c5c(C)onc5C)cc1Cl
InChi:	InChI=1S/C27H31ClN4O2/c1-17-26(18(2)34-31-17)20-13-14-32-25(16-20)30-23(27(32)29-21-7-5-4-6-8-21)11-9-19-10-12-24(33-3)22(28)15-19/h10,12-16,21,29H,4-9,11H2,1-3H3
Definition date:	2020-11-13
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	2-[2-(3-chloranyl-4-methoxy-phenyl)ethyl]-~{N}-cyclohexyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-3-amine

WES

WES
Name:	(2S)-3-{[(S)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl (9E,9'E)di-octadec-9-enoate
Formula:	C45 H86 O22 P4
SMILES:	C(/CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(OP(O)(O)=O)C(C(C1O)OP(O)(=O)O)OP(O)(=O)O)OC(CCCCCCC[C@H]=CCCCCCCCC)=O)=CCCCCCCCC
InChi:	InChI=1S/C45H86O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)61-35-37(63-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-62-71(59,60)67-42-40(48)43(64-68(50,51)52)45(66-70(56,57)58)44(41(42)49)65-69(53,54)55/h17-20,37,40-45,48-49H,3-16,21-36H2,1-2H3,(H,59,60)(H2,50,51,52)(H2,53,54,55)(H2,56,57,58)/b19-17+,20-18+/t37-,40-,41-,42-,43+,44-,45-/m0/s1
Definition date:	2020-10-22
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	(2S)-3-{[(S)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl (9E,9'E)di-octadec-9-enoate

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243911

數據於2025-10-29公開中

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