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F4L

F4L
Name:	Nalpha-(tert-butoxycarbonyl)-N-1H-tetrazol-5-yl-D-tryptophanamide
Formula:	C17 H21 N7 O3
SMILES:	O=C(Nc1nnn[NH]1)C(Cc1c[NH]c2ccccc21)NC(=O)OC(C)(C)C
InChi:	InChI=1S/C17H21N7O3/c1-17(2,3)27-16(26)19-13(14(25)20-15-21-23-24-22-15)8-10-9-18-12-7-5-4-6-11(10)12/h4-7,9,13,18H,8H2,1-3H3,(H,19,26)(H2,20,21,22,23,24,25)/t13-/m1/s1
Definition date:	2021-12-14
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	Nalpha-(tert-butoxycarbonyl)-N-1H-tetrazol-5-yl-D-tryptophanamide

F6I

F6I
Name:	(4S)-N-(1H-tetrazol-5-yl)-2-[3-(trifluoromethyl)benzene-1-sulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C18 H15 F3 N6 O3 S
SMILES:	O=C(Nc1nnn[NH]1)C1CN(Cc2ccccc12)S(=O)(=O)c1cc(ccc1)C(F)(F)F
InChi:	InChI=1S/C18H15F3N6O3S/c19-18(20,21)12-5-3-6-13(8-12)31(29,30)27-9-11-4-1-2-7-14(11)15(10-27)16(28)22-17-23-25-26-24-17/h1-8,15H,9-10H2,(H2,22,23,24,25,26,28)/t15-/m1/s1
Definition date:	2021-12-14
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(4S)-N-(1H-tetrazol-5-yl)-2-[3-(trifluoromethyl)benzene-1-sulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

H8I

H8I
Name:	[2-(2,5-Dichloro-phenoxy)-pyridin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)-methanone
Formula:	C21 H16 Cl2 N2 O2
SMILES:	Clc1ccc(Cl)c(Oc2ncccc2C(=O)N3CCCc4ccccc34)c1
InChi:	InChI=1S/C21H16Cl2N2O2/c22-15-9-10-17(23)19(13-15)27-20-16(7-3-11-24-20)21(26)25-12-4-6-14-5-1-2-8-18(14)25/h1-3,5,7-11,13H,4,6,12H2
Definition date:	2022-05-20
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	[2-[2,5-bis(chloranyl)phenoxy]pyridin-3-yl]-(3,4-dihydro-2~{H}-quinolin-1-yl)methanone

HFJ

HFJ
Name:	2-{(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-2-yl}ethan-1-ol
Formula:	C25 H34 N2 O3
SMILES:	c3(CN2C(CCO)CN(C[C@H]=[C@H]c1ccc(cc1)OC)CC2)ccc(cc3)OCC
InChi:	InChI=1S/C25H34N2O3/c1-3-30-25-12-8-22(9-13-25)19-27-17-16-26(20-23(27)14-18-28)15-4-5-21-6-10-24(29-2)11-7-21/h4-13,23,28H,3,14-20H2,1-2H3/b5-4+/t23-/m0/s1
Synonyms:	RG6
Definition date:	2018-06-27
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	2-{(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-2-yl}ethan-1-ol

9FF

9FF
Name:	1H-indole-2-carbaldehyde
Formula:	C9 H7 N O
SMILES:	O=Cc1[nH]c2ccccc2c1
InChi:	InChI=1S/C9H7NO/c11-6-8-5-7-3-1-2-4-9(7)10-8/h1-6,10H
Definition date:	2022-03-11
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	1~{H}-indole-2-carbaldehyde

943

943
Name:	2-[[2,6-bis(chloranyl)-4-pyridin-4-yl-phenyl]amino]benzoic acid
Formula:	C18 H12 Cl2 N2 O2
SMILES:	OC(=O)c1ccccc1Nc2c(Cl)cc(cc2Cl)c3ccncc3
InChi:	InChI=1S/C18H12Cl2N2O2/c19-14-9-12(11-5-7-21-8-6-11)10-15(20)17(14)22-16-4-2-1-3-13(16)18(23)24/h1-10,22H,(H,23,24)
Definition date:	2022-01-01
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	2-[[2,6-bis(chloranyl)-4-pyridin-4-yl-phenyl]amino]benzoic acid

C7I

C7I
Name:	(3R)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide
Formula:	C11 H14 Cl N O3
SMILES:	Clc1ccc(cc1)C(CCO)CC(=O)NO
InChi:	InChI=1S/C11H14ClNO3/c12-10-3-1-8(2-4-10)9(5-6-14)7-11(15)13-16/h1-4,9,14,16H,5-7H2,(H,13,15)/t9-/m1/s1
Definition date:	2021-06-07
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(3R)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide

C8I

C8I
Name:	(3S)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide
Formula:	C11 H14 Cl N O3
SMILES:	Clc1ccc(cc1)C(CCO)CC(=O)NO
InChi:	InChI=1S/C11H14ClNO3/c12-10-3-1-8(2-4-10)9(5-6-14)7-11(15)13-16/h1-4,9,14,16H,5-7H2,(H,13,15)/t9-/m0/s1
Definition date:	2021-06-07
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(3S)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide

4CI

4CI
Name:	N-[3',6'-bis(oxidanyl)-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-5-yl]methanethioamide
Formula:	C21 H13 N O5 S
SMILES:	Oc1ccc2c(Oc3cc(O)ccc3[C]24OC(=O)c5cc(NC=S)ccc45)c1
InChi:	InChI=1S/C21H13NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-10,23-24H,(H,22,28)
Definition date:	2021-07-27
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	~{N}-[3',6'-bis(oxidanyl)-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-5-yl]methanethioamide

6H7

6H7
Name:	(1S,4R,5S,6S)-3-{[(3S,5S)-5-carbamoylpyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Formula:	C15 H21 N3 O5 S
SMILES:	OC(C)C1C(=O)N2C(=C(SC3CC(NC3)C(N)=O)C(C)C12)C(=O)O
InChi:	InChI=1S/C15H21N3O5S/c1-5-10-9(6(2)19)14(21)18(10)11(15(22)23)12(5)24-7-3-8(13(16)20)17-4-7/h5-10,17,19H,3-4H2,1-2H3,(H2,16,20)(H,22,23)/t5-,6-,7+,8+,9-,10-/m1/s1
Synonyms:	ertapenem
Definition date:	2021-08-05
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(1S,4R,5S,6S)-3-{[(3S,5S)-5-carbamoylpyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

O10

O10
Name:	(5M)-5-(5-bromo-2-chloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine
Formula:	C10 H5 Br Cl N5
SMILES:	Brc1cnc(Cl)nc1n1ccc2ncncc21
InChi:	InChI=1S/C10H5BrClN5/c11-6-3-14-10(12)16-9(6)17-2-1-7-8(17)4-13-5-15-7/h1-5H
Definition date:	2022-04-15
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(5M)-5-(5-bromo-2-chloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine

O1K

O1K
Name:	(5M)-5-(2,5-dichloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine
Formula:	C10 H5 Cl2 N5
SMILES:	Clc1cnc(Cl)nc1n1ccc2ncncc21
InChi:	InChI=1S/C10H5Cl2N5/c11-6-3-14-10(12)16-9(6)17-2-1-7-8(17)4-13-5-15-7/h1-5H
Definition date:	2022-04-15
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(5M)-5-(2,5-dichloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine

O1R

O1R
Name:	(2M)-6-chloro-2-(5H-pyrrolo[3,2-d]pyrimidin-5-yl)pyridine-3-carbonitrile
Formula:	C12 H6 Cl N5
SMILES:	N#Cc1ccc(Cl)nc1n1ccc2ncncc21
InChi:	InChI=1S/C12H6ClN5/c13-11-2-1-8(5-14)12(17-11)18-4-3-9-10(18)6-15-7-16-9/h1-4,6-7H
Definition date:	2022-04-15
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(2M)-6-chloro-2-(5H-pyrrolo[3,2-d]pyrimidin-5-yl)pyridine-3-carbonitrile

O20

O20
Name:	(2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid
Formula:	C36 H46 Cl N3 O3
SMILES:	O=C(O)C(OC(C)(C)C)c1c(N2CCC(C)(C)CC2)c(cnc1C)c1ccc2CN(CCc2c1)Cc1c(C)cccc1Cl
InChi:	InChI=1S/C36H46ClN3O3/c1-23-9-8-10-30(37)29(23)22-39-16-13-25-19-26(11-12-27(25)21-39)28-20-38-24(2)31(33(34(41)42)43-35(3,4)5)32(28)40-17-14-36(6,7)15-18-40/h8-12,19-20,33H,13-18,21-22H2,1-7H3,(H,41,42)/t33-/m0/s1
Definition date:	2022-04-17
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid

P8K

P8K
Name:	hexyl(octoxy)phosphinic acid
Formula:	C14 H31 O3 P
SMILES:	CCCCCCCCO[P](O)(=O)CCCCCC
InChi:	InChI=1S/C14H31O3P/c1-3-5-7-9-10-11-13-17-18(15,16)14-12-8-6-4-2/h3-14H2,1-2H3,(H,15,16)
Definition date:	2020-04-17
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	hexyl(octoxy)phosphinic acid

I0S

I0S
Name:	(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylbenzene-1-sulfonyl)piperidine-2-carboxamide
Formula:	C23 H25 N3 O4 S2
SMILES:	O=C(Nc1nc(cs1)c1ccc(OC)cc1)C1CCCCN1S(=O)(=O)c1ccc(C)cc1
InChi:	InChI=1S/C23H25N3O4S2/c1-16-6-12-19(13-7-16)32(28,29)26-14-4-3-5-21(26)22(27)25-23-24-20(15-31-23)17-8-10-18(30-2)11-9-17/h6-13,15,21H,3-5,14H2,1-2H3,(H,24,25,27)
Definition date:	2022-01-04
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylbenzene-1-sulfonyl)piperidine-2-carboxamide

S9U

S9U
Name:	[(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula:	C25 H44 N3 O8 S
SMILES:	CC(C)C[CH](NC(=O)OC[CH]1C[CH]1CC2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O)(O)=O
InChi:	InChI=1S/C25H43N3O8S/c1-15(2)10-20(28-25(32)36-14-19-12-18(19)11-16-6-4-3-5-7-16)23(30)27-21(24(31)37(33,34)35)13-17-8-9-26-22(17)29/h15-21,24,31H,3-14H2,1-2H3,(H4-,26,27,28,29,30,32,33,34,35)/p+1/t17-,18+,19-,20-,21-,24-/m0/s1
Definition date:	2022-06-29
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	[(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate

YOA

YOA
Name:	5'-{[(2R,3S)-3-amino-2-({2-[(N-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-4-sulfanylbutane-1-sulfonyl]amino}-5'-deoxyadenosine
Formula:	C25 H44 N9 O12 P S3
SMILES:	O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(N)CS
InChi:	InChI=1S/C25H44N9O12PS3/c1-25(2,10-45-47(40,41)42)20(38)23(39)29-4-3-16(35)28-5-6-49-15(13(26)8-48)9-50(43,44)33-7-14-18(36)19(37)24(46-14)34-12-32-17-21(27)30-11-31-22(17)34/h11-15,18-20,24,33,36-38,48H,3-10,26H2,1-2H3,(H,28,35)(H,29,39)(H2,27,30,31)(H2,40,41,42)/t13-,14+,15-,18+,19+,20-,24+/m0/s1
Definition date:	2021-03-16
Last modified:	2022-06-29
Release date:	2022-02-02
Identifier:	5'-{[(2R,3S)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-sulfanylbutane-1-sulfonyl]amino}-5'-deoxyadenosine

2IU

2IU
Name:	[[(2R,3S,5R)-5-[5-(1-benzofuran-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula:	C17 H19 N2 O15 P3
SMILES:	O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3oc4ccccc4c3
InChi:	InChI=1S/C17H19N2O15P3/c20-11-6-15(32-14(11)8-30-36(26,27)34-37(28,29)33-35(23,24)25)19-7-10(16(21)18-17(19)22)13-5-9-3-1-2-4-12(9)31-13/h1-5,7,11,14-15,20H,6,8H2,(H,26,27)(H,28,29)(H,18,21,22)(H2,23,24,25)/t11-,14+,15+/m0/s1
Synonyms:	BFdUTP
Definition date:	2021-06-21
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	[[(2~{R},3~{S},5~{R})-5-[5-(1-benzofuran-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

ZQV

ZQV
Name:	5-({5-[(4'R)-4'-acetamido-2',3',4',5'-tetrahydro[1,1'-biphenyl]-4-yl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl}oxy)-2-methylbenzoic acid
Formula:	C28 H25 Cl N4 O4
SMILES:	CC(=O)NC1CC=C(CC1)c1ccc(cc1)c1nc2nc(Oc3cc(C(=O)O)c(C)cc3)[NH]c2cc1Cl
InChi:	InChI=1S/C28H25ClN4O4/c1-15-3-12-21(13-22(15)27(35)36)37-28-31-24-14-23(29)25(32-26(24)33-28)19-6-4-17(5-7-19)18-8-10-20(11-9-18)30-16(2)34/h3-8,12-14,20H,9-11H2,1-2H3,(H,30,34)(H,35,36)(H,31,32,33)/t20-/m0/s1
Definition date:	2021-05-21
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	5-({5-[(4'R)-4'-acetamido-2',3',4',5'-tetrahydro[1,1'-biphenyl]-4-yl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl}oxy)-2-methylbenzoic acid

4RI

4RI
Name:	6-hexyl-5-phenyl-pyrimidine-2,4-diamine
Formula:	C16 H22 N4
SMILES:	CCCCCCc1nc(N)nc(N)c1c2ccccc2
InChi:	InChI=1S/C16H22N4/c1-2-3-4-8-11-13-14(12-9-6-5-7-10-12)15(17)20-16(18)19-13/h5-7,9-10H,2-4,8,11H2,1H3,(H4,17,18,19,20)
Definition date:	2021-08-05
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	6-hexyl-5-phenyl-pyrimidine-2,4-diamine

JUX

JUX
Name:	N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamide
Formula:	C19 H18 N4 O S2
SMILES:	O=C(CSc1ccc(nn1)c1ccccc1)N(C1CC1)c1nc(C)cs1
InChi:	InChI=1S/C19H18N4OS2/c1-13-11-26-19(20-13)23(15-7-8-15)18(24)12-25-17-10-9-16(21-22-17)14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12H2,1H3
Definition date:	2022-02-02
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamide

1IF

1IF
Name:	3-[(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
Formula:	C21 H14 F3 N3 O
SMILES:	Nc1ccc(C#Cc2cccc(c2)C(=O)Nc2cc(ccc2)C(F)(F)F)cn1
InChi:	InChI=1S/C21H14F3N3O/c22-21(23,24)17-5-2-6-18(12-17)27-20(28)16-4-1-3-14(11-16)7-8-15-9-10-19(25)26-13-15/h1-6,9-13H,(H2,25,26)(H,27,28)
Definition date:	2021-06-22
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	3-[(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide

1IJ

1IJ
Name:	N-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(trifluoromethoxy)benzamide
Formula:	C20 H17 F3 N4 O3
SMILES:	Nc1ncc(Oc2cc(CCNC(=O)c3cccc(OC(F)(F)F)c3)ccc2)cn1
InChi:	InChI=1S/C20H17F3N4O3/c21-20(22,23)30-16-6-2-4-14(10-16)18(28)25-8-7-13-3-1-5-15(9-13)29-17-11-26-19(24)27-12-17/h1-6,9-12H,7-8H2,(H,25,28)(H2,24,26,27)
Definition date:	2021-06-22
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	N-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(trifluoromethoxy)benzamide

1IM

1IM
Name:	2-{3-[(pyridin-3-yl)ethynyl]phenyl}-N-[3-(trifluoromethyl)phenyl]acetamide
Formula:	C22 H15 F3 N2 O
SMILES:	FC(F)(F)c1cc(ccc1)NC(=O)Cc1cccc(C#Cc2cccnc2)c1
InChi:	InChI=1S/C22H15F3N2O/c23-22(24,25)19-7-2-8-20(14-19)27-21(28)13-18-5-1-4-16(12-18)9-10-17-6-3-11-26-15-17/h1-8,11-12,14-15H,13H2,(H,27,28)
Definition date:	2021-06-22
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	2-{3-[(pyridin-3-yl)ethynyl]phenyl}-N-[3-(trifluoromethyl)phenyl]acetamide

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數據於2024-07-24公開中

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