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1TF

1TF
Name:	palmitoyl adenylate
Formula:	C26 H44 N5 O8 P
SMILES:	CCCCCCCCCCCCCCCC(=O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:	InChI=1S/C26H44N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(32)39-40(35,36)37-16-19-22(33)23(34)26(38-19)31-18-30-21-24(27)28-17-29-25(21)31/h17-19,22-23,26,33-34H,2-16H2,1H3,(H,35,36)(H2,27,28,29)/t19-,22-,23-,26-/m1/s1
Synonyms:	5'-O-[(R)-(hexadecanoyloxy)(hydroxy)phosphoryl]adenosine
Definition date:	2021-06-25
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	5'-O-[(R)-(hexadecanoyloxy)(hydroxy)phosphoryl]adenosine

1TI

1TI
Name:	4-[(3S)-3-cyano-3-(1-methylcyclopropyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide
Formula:	C27 H27 F N6 O2
SMILES:	Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C](C#N)(C4=O)C5(C)CC5)c2
InChi:	InChI=1S/C27H27FN6O2/c1-17-8-22(34-7-6-27(16-29,25(34)36)26(2)4-5-26)12-23(32-17)24(35)30-13-18-9-19(11-21(28)10-18)20-14-31-33(3)15-20/h8-12,14-15H,4-7,13H2,1-3H3,(H,30,35)/t27-/m0/s1
Definition date:	2021-07-08
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	4-[(3~{S})-3-cyano-3-(1-methylcyclopropyl)-2-oxidanylidene-pyrrolidin-1-yl]-~{N}-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide

1UI

1UI
Name:	4-[(3S)-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide
Formula:	C28 H26 F N5 O3
SMILES:	COc1cncc(c1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C](C#N)(C5CC5)C4=O)c2
InChi:	InChI=1S/C28H26FN5O3/c1-17-7-23(34-6-5-28(16-30,27(34)36)21-3-4-21)12-25(33-17)26(35)32-13-18-8-19(10-22(29)9-18)20-11-24(37-2)15-31-14-20/h7-12,14-15,21H,3-6,13H2,1-2H3,(H,32,35)/t28-/m1/s1
Definition date:	2021-07-08
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	4-[(3~{S})-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-~{N}-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide

7QC

7QC
Name:	4-[5-[4-(aminomethyl)-2,6-dimethoxy-phenyl]-3-methyl-imidazol-4-yl]benzenecarbonitrile
Formula:	C20 H20 N4 O2
SMILES:	COc1cc(CN)cc(OC)c1c2ncn(C)c2c3ccc(cc3)C#N
InChi:	InChI=1S/C20H20N4O2/c1-24-12-23-19(20(24)15-6-4-13(10-21)5-7-15)18-16(25-2)8-14(11-22)9-17(18)26-3/h4-9,12H,11,22H2,1-3H3
Definition date:	2021-10-13
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	4-[5-[4-(aminomethyl)-2,6-dimethoxy-phenyl]-3-methyl-imidazol-4-yl]benzenecarbonitrile

3YJ

3YJ
Name:	11-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]-N-methyl-N-propylundecanamide
Formula:	C33 H53 N O3
SMILES:	CCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(O)ccc2C2CCC3(C)C(CCC3O)C21
InChi:	InChI=1S/C33H53NO3/c1-4-21-34(3)31(37)14-12-10-8-6-5-7-9-11-13-24-22-25-23-26(35)15-16-27(25)28-19-20-33(2)29(32(24)28)17-18-30(33)36/h15-16,23-24,28-30,32,35-36H,4-14,17-22H2,1-3H3/t24-,28-,29+,30+,32-,33+/m1/s1
Definition date:	2021-07-07
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	11-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]-N-methyl-N-propylundecanamide

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

B6V

B6V
Name:	(2~{R},4~{S})-6-ethyl-2-[(2~{E})-2-hydroxyiminoethyl]-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one
Formula:	C21 H27 N3 O3
SMILES:	CCN1C(=O)C2=C(O[C](C)(CC=NO)C[CH]2C=C(C)C)c3ccc(C)nc13
InChi:	InChI=1S/C21H27N3O3/c1-6-24-19-16(8-7-14(4)23-19)18-17(20(24)25)15(11-13(2)3)12-21(5,27-18)9-10-22-26/h7-8,10-11,15,26H,6,9,12H2,1-5H3/b22-10+/t15-,21+/m1/s1
Definition date:	2022-03-25
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(2~{R},4~{S})-6-ethyl-2-[(2~{E})-2-hydroxyiminoethyl]-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one

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

5YR

5YR
Name:	10-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]sulfanyl}-N-methyl-N-propyldecanamide
Formula:	C32 H51 N O3 S
SMILES:	CCCN(C)C(=O)CCCCCCCCCSC1Cc2cc(O)ccc2C2CCC3(C)C(O)CCC3C21
InChi:	InChI=1S/C32H51NO3S/c1-4-19-33(3)30(36)12-10-8-6-5-7-9-11-20-37-28-22-23-21-24(34)13-14-25(23)26-17-18-32(2)27(31(26)28)15-16-29(32)35/h13-14,21,26-29,31,34-35H,4-12,15-20,22H2,1-3H3/t26-,27-,28+,29-,31+,32-/m0/s1
Definition date:	2021-07-27
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	10-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]sulfanyl}-N-methyl-N-propyldecanamide

5ZH

5ZH
Name:	8-(6-methoxypyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-[1,2,3]triazolo[4,5-c]quinolin-4-one
Formula:	C26 H22 F3 N7 O2
SMILES:	COc1ccc(cn1)c2ccc3NC(=O)c4nnn(c5ccc(N6CCNCC6)c(c5)C(F)(F)F)c4c3c2
InChi:	InChI=1S/C26H22F3N7O2/c1-38-22-7-3-16(14-31-22)15-2-5-20-18(12-15)24-23(25(37)32-20)33-34-36(24)17-4-6-21(19(13-17)26(27,28)29)35-10-8-30-9-11-35/h2-7,12-14,30H,8-11H2,1H3,(H,32,37)
Definition date:	2021-09-03
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	8-(6-methoxypyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5~{H}-[1,2,3]triazolo[4,5-c]quinolin-4-one

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

Q93

Q93
Name:	(1R,2R,3S,4S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
Formula:	C19 H23 F N2 O3
SMILES:	O=C(C1C(C(=O)O)C2CCC1C2)N1CCN(CC1)c1ccc(F)cc1
InChi:	InChI=1S/C19H23FN2O3/c20-14-3-5-15(6-4-14)21-7-9-22(10-8-21)18(23)16-12-1-2-13(11-12)17(16)19(24)25/h3-6,12-13,16-17H,1-2,7-11H2,(H,24,25)/t12-,13+,16-,17+/m0/s1
Definition date:	2022-06-02
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(1R,2R,3S,4S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

QIO

QIO
Name:	(2R)-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl](hydroxy)acetic acid
Formula:	C17 H17 F N4 O3
SMILES:	O=C(O)C(O)C1CCCN(C1)c1ncnc2[NH]c3cc(F)ccc3c12
InChi:	InChI=1S/C17H17FN4O3/c18-10-3-4-11-12(6-10)21-15-13(11)16(20-8-19-15)22-5-1-2-9(7-22)14(23)17(24)25/h3-4,6,8-9,14,23H,1-2,5,7H2,(H,24,25)(H,19,20,21)/t9-,14-/m1/s1
Definition date:	2022-06-14
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(2R)-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl](hydroxy)acetic acid

QIR

QIR
Name:	(2S)-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl](hydroxy)acetic acid
Formula:	C17 H17 F N4 O3
SMILES:	O=C(O)C(O)C1CCCN(C1)c1ncnc2[NH]c3cc(F)ccc3c12
InChi:	InChI=1S/C17H17FN4O3/c18-10-3-4-11-12(6-10)21-15-13(11)16(20-8-19-15)22-5-1-2-9(7-22)14(23)17(24)25/h3-4,6,8-9,14,23H,1-2,5,7H2,(H,24,25)(H,19,20,21)/t9-,14+/m1/s1
Definition date:	2022-06-14
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(2S)-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl](hydroxy)acetic acid

QIW

QIW
Name:	(5M)-5-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
Formula:	C15 H16 N4 O2
SMILES:	OC(=O)c1c(c2cc3c(CC)c[NH]c3nc2)n(C)nc1C
InChi:	InChI=1S/C15H16N4O2/c1-4-9-6-16-14-11(9)5-10(7-17-14)13-12(15(20)21)8(2)18-19(13)3/h5-7H,4H2,1-3H3,(H,16,17)(H,20,21)
Definition date:	2022-06-14
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(5M)-5-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid

QJ0

QJ0
Name:	1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(1H-tetrazol-5-yl)sulfanyl]ethan-1-one
Formula:	C10 H7 Br N6 O S
SMILES:	O=C(CSc1nnn[NH]1)c1c[NH]c2ncc(Br)cc21
InChi:	InChI=1S/C10H7BrN6OS/c11-5-1-6-7(3-13-9(6)12-2-5)8(18)4-19-10-14-16-17-15-10/h1-3H,4H2,(H,12,13)(H,14,15,16,17)
Definition date:	2022-06-14
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(1H-tetrazol-5-yl)sulfanyl]ethan-1-one

QJC

QJC
Name:	(3S)-3-(fluoromethyl)-1-(6-oxo-1,6-dihydropyridazine-4-carbonyl)pyrrolidine-3-carboxylic acid
Formula:	C11 H12 F N3 O4
SMILES:	O=C1C=C(C=NN1)C(=O)N1CCC(CF)(C1)C(=O)O
InChi:	InChI=1S/C11H12FN3O4/c12-5-11(10(18)19)1-2-15(6-11)9(17)7-3-8(16)14-13-4-7/h3-4H,1-2,5-6H2,(H,14,16)(H,18,19)/t11-/m0/s1
Definition date:	2022-06-14
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(3S)-3-(fluoromethyl)-1-(6-oxo-1,6-dihydropyridazine-4-carbonyl)pyrrolidine-3-carboxylic acid

QJG

QJG
Name:	(2S,4S)-1-(6-fluoro-2-hydroxyquinoline-4-carbonyl)-4-methylazetidine-2-carboxylic acid
Formula:	C15 H13 F N2 O4
SMILES:	OC(=O)C1CC(C)N1C(=O)c1cc(O)nc2ccc(F)cc21
InChi:	InChI=1S/C15H13FN2O4/c1-7-4-12(15(21)22)18(7)14(20)10-6-13(19)17-11-3-2-8(16)5-9(10)11/h2-3,5-7,12H,4H2,1H3,(H,17,19)(H,21,22)/t7-,12-/m0/s1
Definition date:	2022-06-14
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(2S,4S)-1-(6-fluoro-2-hydroxyquinoline-4-carbonyl)-4-methylazetidine-2-carboxylic acid

QJO

QJO
Name:	1-(2-aminopyrimidine-5-sulfonyl)-4,4-difluoro-L-proline
Formula:	C9 H10 F2 N4 O4 S
SMILES:	FC1(F)CC(C(=O)O)N(C1)S(=O)(=O)c1cnc(N)nc1
InChi:	InChI=1S/C9H10F2N4O4S/c10-9(11)1-6(7(16)17)15(4-9)20(18,19)5-2-13-8(12)14-3-5/h2-3,6H,1,4H2,(H,16,17)(H2,12,13,14)/t6-/m0/s1
Definition date:	2022-06-14
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	1-(2-aminopyrimidine-5-sulfonyl)-4,4-difluoro-L-proline

QJU

QJU
Name:	7-fluoro-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-9H-pyrimido[4,5-b]indole
Formula:	C19 H19 F N6 O
SMILES:	Cc1nc(CC2CN(CCC2)c2ncnc3[NH]c4cc(F)ccc4c32)on1
InChi:	InChI=1S/C19H19FN6O/c1-11-23-16(27-25-11)7-12-3-2-6-26(9-12)19-17-14-5-4-13(20)8-15(14)24-18(17)21-10-22-19/h4-5,8,10,12H,2-3,6-7,9H2,1H3,(H,21,22,24)/t12-/m1/s1
Definition date:	2022-06-14
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	7-fluoro-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-9H-pyrimido[4,5-b]indole

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

QK6

QK6
Name:	[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid
Formula:	C16 H15 F N4 O3
SMILES:	O=C(O)CC1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12
InChi:	InChI=1S/C16H15FN4O3/c17-9-1-2-11-12(5-9)20-15-14(11)16(19-8-18-15)21-3-4-24-10(7-21)6-13(22)23/h1-2,5,8,10H,3-4,6-7H2,(H,22,23)(H,18,19,20)/t10-/m1/s1
Definition date:	2022-06-14
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid

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224931

數據於2024-09-11公開中

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