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9JM

9JM
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-[[5-[4-cyano-2-[(~{E})-hydroxyiminomethyl]phenoxy]-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formula:	C36 H38 B N9 O18 P2
SMILES:	NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O[B]6(O)OCc7cc(Oc8ccc(cc8C=NO)C#N)ccc67
InChi:	InChI=1S/C36H37BN9O18P2/c38-10-18-3-6-24(20(8-18)11-44-52)60-22-4-5-23-21(9-22)13-57-37(23,51)63-31-29(48)26(62-36(31)45-7-1-2-19(12-45)33(40)50)15-59-66(55,56)64-65(53,54)58-14-25-28(47)30(49)35(61-25)46-17-43-27-32(39)41-16-42-34(27)46/h1-9,11-12,16-17,25-26,28-31,35-36,47-49,51H,13-15H2,(H6-,39,40,41,42,50,52,53,54,55,56)/p+1/b44-11+/t25-,26-,28-,29-,30-,31-,35-,36-/m1/s1
Definition date:	2017-05-15
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-[[5-[4-cyano-2-[(~{E})-hydroxyiminomethyl]phenoxy]-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

9K2

9K2
Name:	1-[5-(4-fluoranyl-2-methyl-phenyl)-1~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
Formula:	C17 H18 F N3
SMILES:	CN(C)Cc1n[nH]c2ccc(cc12)c3ccc(F)cc3C
InChi:	InChI=1S/C17H18FN3/c1-11-8-13(18)5-6-14(11)12-4-7-16-15(9-12)17(20-19-16)10-21(2)3/h4-9H,10H2,1-3H3,(H,19,20)
Definition date:	2017-05-26
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	1-[5-(4-fluoranyl-2-methyl-phenyl)-1~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine

9KZ

9KZ
Name:	ethyl 2,4-dimethylquinoline-3-carboxylate
Formula:	C14 H15 N O2
SMILES:	CCOC(=O)c1c(C)nc2ccccc2c1C
InChi:	InChI=1S/C14H15NO2/c1-4-17-14(16)13-9(2)11-7-5-6-8-12(11)15-10(13)3/h5-8H,4H2,1-3H3
Definition date:	2017-05-31
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	ethyl 2,4-dimethylquinoline-3-carboxylate

9M2

9M2
Name:	1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
Formula:	C24 H28 F N5 O
SMILES:	CN(C)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4c(C)nn(C)c4C
InChi:	InChI=1S/C24H28FN5O/c1-15-19(16(2)30(5)28-15)10-11-31-24-13-18(25)7-8-20(24)17-6-9-22-21(12-17)23(27-26-22)14-29(3)4/h6-9,12-13H,10-11,14H2,1-5H3,(H,26,27)
Definition date:	2017-06-06
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine

9M8

9M8
Name:	1-[5-[3-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
Formula:	C25 H30 F N5 O
SMILES:	CN(C)Cc1nn(C)c2ccc(cc12)c3cccc(F)c3OCCc4c(C)nn(C)c4C
InChi:	InChI=1S/C25H30FN5O/c1-16-19(17(2)30(5)27-16)12-13-32-25-20(8-7-9-22(25)26)18-10-11-24-21(14-18)23(15-29(3)4)28-31(24)6/h7-11,14H,12-13,15H2,1-6H3
Definition date:	2017-06-07
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	1-[5-[3-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine

9T2

9T2
Name:	ethyl ~{N}-[2-(1,3-benzothiazol-2-ylcarbonylamino)-5-fluoranyl-thiophen-3-yl]carbonylcarbamate
Formula:	C16 H12 F N3 O4 S2
SMILES:	CCOC(=O)NC(=O)c1cc(F)sc1NC(=O)c2sc3ccccc3n2
InChi:	InChI=1S/C16H12FN3O4S2/c1-2-24-16(23)20-12(21)8-7-11(17)26-14(8)19-13(22)15-18-9-5-3-4-6-10(9)25-15/h3-7H,2H2,1H3,(H,19,22)(H,20,21,23)
Definition date:	2017-07-10
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	ethyl ~{N}-[2-(1,3-benzothiazol-2-ylcarbonylamino)-5-fluoranyl-thiophen-3-yl]carbonylcarbamate

P95

P95
Name:	~{N}-[3-(pyrimidin-2-ylcarbamoyl)thiophen-2-yl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide
Formula:	C16 H10 N6 O2 S2
SMILES:	O=C(Nc1sccc1C(=O)Nc2ncccn2)c3sc4ccncc4n3
InChi:	InChI=1S/C16H10N6O2S2/c23-12(22-16-18-4-1-5-19-16)9-3-7-25-14(9)21-13(24)15-20-10-8-17-6-2-11(10)26-15/h1-8H,(H,21,24)(H,18,19,22,23)
Definition date:	2017-07-10
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	~{N}-[3-(pyrimidin-2-ylcarbamoyl)thiophen-2-yl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide

8QF

8QF
Name:	[(2~{S},3~{S},5~{S},6~{S},8~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-17-[(2~{R})-6,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
Formula:	C28 H50 O12 S3
SMILES:	C[CH](CCCC(C)(C)C)[CH]1CC[CH]2[CH]3C[CH](O[S](O)(=O)=O)[CH]4C[CH](O[S](O)(=O)=O)[CH](C[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)=O
InChi:	InChI=1S/C28H50O12S3/c1-17(8-7-12-26(2,3)4)19-9-10-20-18-14-23(38-41(29,30)31)22-15-24(39-42(32,33)34)25(40-43(35,36)37)16-28(22,6)21(18)11-13-27(19,20)5/h17-25H,7-16H2,1-6H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)/t17-,18+,19-,20-,21+,22-,23+,24+,25+,27-,28-/m1/s1
Definition date:	2017-08-25
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	[(2~{S},3~{S},5~{S},6~{S},8~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-17-[(2~{R})-6,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate

DD5

DD5
Name:	(2~{R})-1-[3-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
Formula:	C22 H29 F2 N3 O4
SMILES:	O[CH](CN1CCOCC1)Cn2ccc(n2)c3ccc(OC(F)F)c(OC4CCCC4)c3
InChi:	InChI=1S/C22H29F2N3O4/c23-22(24)31-20-6-5-16(13-21(20)30-18-3-1-2-4-18)19-7-8-27(25-19)15-17(28)14-26-9-11-29-12-10-26/h5-8,13,17-18,22,28H,1-4,9-12,14-15H2/t17-/m1/s1
Definition date:	2018-01-11
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	(2~{R})-1-[3-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol

B9N

B9N
Name:	(2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]pentanedioic acid
Formula:	C24 H22 O7 S
SMILES:	COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3[CH](CCC(O)=O)C(O)=O
InChi:	InChI=1S/C24H22O7S/c1-31-18-10-6-16(7-11-18)17-8-12-19(13-9-17)32(29,30)22-5-3-2-4-20(22)21(24(27)28)14-15-23(25)26/h2-13,21H,14-15H2,1H3,(H,25,26)(H,27,28)/t21-/m0/s1
Definition date:	2017-09-26
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	(2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]pentanedioic acid

B9Z

B9Z
Name:	(2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid
Formula:	C24 H22 O5 S
SMILES:	COc1ccc(cc1)c2ccc(Sc3ccccc3[CH](CCC(O)=O)C(O)=O)cc2
InChi:	InChI=1S/C24H22O5S/c1-29-18-10-6-16(7-11-18)17-8-12-19(13-9-17)30-22-5-3-2-4-20(22)21(24(27)28)14-15-23(25)26/h2-13,21H,14-15H2,1H3,(H,25,26)(H,27,28)/t21-/m0/s1
Definition date:	2017-09-28
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	(2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid

BKW

BKW
Name:	2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]ethanoic acid
Formula:	C21 H18 O5 S
SMILES:	COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3CC(O)=O
InChi:	InChI=1S/C21H18O5S/c1-26-18-10-6-15(7-11-18)16-8-12-19(13-9-16)27(24,25)20-5-3-2-4-17(20)14-21(22)23/h2-13H,14H2,1H3,(H,22,23)
Definition date:	2017-10-10
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]ethanoic acid

BNC

BNC
Name:	5-BETA-24-NOR-CHOLANE-3(ALPHA),7(ALPHA),12(ALPHA)-TRIOL
Formula:	C23 H40 O3
SMILES:	OC1CCC2(C)C4C(C(O)CC2C1)C3CCC(C(C)CC)C3(C)C(O)C4
InChi:	InChI=1S/C23H40O3/c1-5-13(2)16-6-7-17-21-18(12-20(26)23(16,17)4)22(3)9-8-15(24)10-14(22)11-19(21)25/h13-21,24-26H,5-12H2,1-4H3/t13-,14+,15-,16-,17+,18+,19-,20+,21+,22+,23-/m1/s1
Definition date:	2001-12-12
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-methylpropyl]hexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol (non-preferred name)

C8G

C8G
Name:	1-[3-(4-{[(4,5-dichloro-2-hydroxyphenyl)amino]acetyl}piperazin-1-yl)azetidin-1-yl]propan-1-one
Formula:	C18 H24 Cl2 N4 O3
SMILES:	O=C(N1CC(C1)N3CCN(C(CNc2c(cc(c(c2)Cl)Cl)O)=O)CC3)CC
InChi:	InChI=1S/C18H24Cl2N4O3/c1-2-17(26)24-10-12(11-24)22-3-5-23(6-4-22)18(27)9-21-15-7-13(19)14(20)8-16(15)25/h7-8,12,21,25H,2-6,9-11H2,1H3
Definition date:	2017-09-18
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	1-[3-(4-{[(4,5-dichloro-2-hydroxyphenyl)amino]acetyl}piperazin-1-yl)azetidin-1-yl]propan-1-one

UHH

UHH
Name:	(3ALPHA,5ALPHA,7ALPHA,8ALPHA,12ALPHA,14BETA,17ALPHA)-3,7,12-TRIHYDROXYCHOL-1-EN-24-AMIDE
Formula:	C24 H39 N O4
SMILES:	O=C(N)CCC(C3CCC2C1C(O)CC4CC(O)C=CC4(C)C1CC(O)C23C)C
InChi:	InChI=1S/C24H39NO4/c1-13(4-7-21(25)29)16-5-6-17-22-18(12-20(28)24(16,17)3)23(2)9-8-15(26)10-14(23)11-19(22)27/h8-9,13-20,22,26-28H,4-7,10-12H2,1-3H3,(H2,25,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
Definition date:	2007-01-19
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	(3alpha,5alpha,7alpha,8alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxychol-1-en-24-amide

E87

E87
Name:	(2R)-3-{[(2R)-2-(decanoylamino)-3-hydroxypropyl]sulfanyl}propane-1,2-diyl ditetradecanoate
Formula:	C44 H85 N O6 S
SMILES:	C(CCCCCCCC)C(NC(CO)CSCC(OC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)=O
InChi:	InChI=1S/C44H85NO6S/c1-4-7-10-13-16-18-20-22-25-28-31-34-43(48)50-37-41(51-44(49)35-32-29-26-23-21-19-17-14-11-8-5-2)39-52-38-40(36-46)45-42(47)33-30-27-24-15-12-9-6-3/h40-41,46H,4-39H2,1-3H3,(H,45,47)/t40-,41-/m1/s1
Definition date:	2017-12-07
Last modified:	2018-05-04
Release date:	2018-05-09
Identifier:	(2R)-3-{[(2R)-2-(decanoylamino)-3-hydroxypropyl]sulfanyl}propane-1,2-diyl ditetradecanoate

FYV

FYV
Name:	3-(pyridin-4-yl)imidazo[1,2-b]pyridazine
Formula:	C11 H8 N4
SMILES:	c1cc(ccn1)c2n3c(nc2)cccn3
InChi:	InChI=1S/C11H8N4/c1-2-11-13-8-10(15(11)14-5-1)9-3-6-12-7-4-9/h1-8H
Definition date:	2018-04-26
Last modified:	2018-05-04
Release date:	2018-05-09
Identifier:	3-(pyridin-4-yl)imidazo[1,2-b]pyridazine

FZJ

FZJ
Name:	3,3-dimethyl-6-[(pyrimidin-4-yl)amino]-2,3-dihydroimidazo[1,5-a]pyridine-1,5-dione
Formula:	C13 H13 N5 O2
SMILES:	c1nccc(n1)NC2=CC=C3C(=O)NC(N3C2=O)(C)C
InChi:	InChI=1S/C13H13N5O2/c1-13(2)17-11(19)9-4-3-8(12(20)18(9)13)16-10-5-6-14-7-15-10/h3-7H,1-2H3,(H,17,19)(H,14,15,16)
Definition date:	2018-04-30
Last modified:	2018-05-04
Release date:	2018-05-09
Identifier:	3,3-dimethyl-6-[(pyrimidin-4-yl)amino]-2,3-dihydroimidazo[1,5-a]pyridine-1,5-dione

ET8

ET8
Name:	3-phenyl-5-(pyridin-4-yl)-1H-indazole
Formula:	C18 H13 N3
SMILES:	c4cc(c2cc1c(nnc1cc2)c3ccccc3)ccn4
InChi:	InChI=1S/C18H13N3/c1-2-4-14(5-3-1)18-16-12-15(6-7-17(16)20-21-18)13-8-10-19-11-9-13/h1-12H,(H,20,21)
Definition date:	2018-02-27
Last modified:	2018-05-04
Release date:	2018-05-09
Identifier:	3-phenyl-5-(pyridin-4-yl)-1H-indazole

N45

N45
Name:	6'-[(6-aminopyrimidin-4-yl)amino]-8'-methyl-2'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione
Formula:	C17 H20 N6 O2
SMILES:	O=C3C1=C(C)C=C(C(N1C2(CCCCC2)N3)=O)Nc4ncnc(c4)N
InChi:	InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21)
Definition date:	2018-03-02
Last modified:	2018-05-04
Release date:	2018-05-09
Identifier:	6'-[(6-aminopyrimidin-4-yl)amino]-8'-methyl-2'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione

M5T

M5T
Name:	5-Methyluridine triphosphate
Formula:	C10 H17 N2 O15 P3
SMILES:	C(OP(=O)(O)OP(O)(=O)OP(O)(O)=O)C2C(C(C(N1C=C(C)C(NC1=O)=O)O2)O)O
InChi:	InChI=1S/C10H17N2O15P3/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1
Definition date:	2016-09-28
Last modified:	2018-05-04
Release date:	2018-05-09
Identifier:	5-methyluridine 5'-(tetrahydrogen triphosphate)

F4A

F4A
Name:	4-[(9H-purin-6-yl)amino]benzamide
Formula:	C12 H10 N6 O
SMILES:	O=C(N)c1ccc(cc1)Nc2ncnc3c2ncn3
InChi:	InChI=1S/C12H10N6O/c13-10(19)7-1-3-8(4-2-7)18-12-9-11(15-5-14-9)16-6-17-12/h1-6H,(H2,13,19)(H2,14,15,16,17,18)
Definition date:	2018-02-27
Last modified:	2018-05-04
Release date:	2018-05-09
Identifier:	4-[(9H-purin-6-yl)amino]benzamide

F4G

F4G
Name:	3-(pyridin-3-yl)imidazo[1,2-a]pyridine-8-carboxamide
Formula:	C13 H10 N4 O
SMILES:	O=C(N)c1c2n(ccc1)c(cn2)c3cnccc3
InChi:	InChI=1S/C13H10N4O/c14-12(18)10-4-2-6-17-11(8-16-13(10)17)9-3-1-5-15-7-9/h1-8H,(H2,14,18)
Definition date:	2018-02-27
Last modified:	2018-05-04
Release date:	2018-05-09
Identifier:	3-(pyridin-3-yl)imidazo[1,2-a]pyridine-8-carboxamide

F4J

F4J
Name:	5-[(7H-purin-6-yl)amino]-1H-isoindol-1-one
Formula:	C13 H8 N6 O
SMILES:	O=C1c2c(C=N1)cc(cc2)Nc3c4ncnc4ncn3
InChi:	InChI=1S/C13H8N6O/c20-13-9-2-1-8(3-7(9)4-14-13)19-12-10-11(16-5-15-10)17-6-18-12/h1-6H,(H2,15,16,17,18,19)
Definition date:	2018-02-27
Last modified:	2018-05-04
Release date:	2018-05-09
Identifier:	5-[(7H-purin-6-yl)amino]-1H-isoindol-1-one

F67

F67
Name:	(3R)-3-methyl-5-[(pyrimidin-4-yl)amino]-2,3-dihydro-1H-isoindol-1-one
Formula:	C13 H12 N4 O
SMILES:	O=C1c2c(C(N1)C)cc(cc2)Nc3ccncn3
InChi:	InChI=1S/C13H12N4O/c1-8-11-6-9(2-3-10(11)13(18)16-8)17-12-4-5-14-7-15-12/h2-8H,1H3,(H,16,18)(H,14,15,17)/t8-/m1/s1
Definition date:	2018-03-02
Last modified:	2018-05-04
Release date:	2018-05-09
Identifier:	(3R)-3-methyl-5-[(pyrimidin-4-yl)amino]-2,3-dihydro-1H-isoindol-1-one

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數據於2024-07-17公開中

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