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AUZ

AUZ
Name:	bis(m2-Oxo)-bis(2-methyl-2,2'-bipyridine)-di-gold(iii)
Formula:	C24 H24 Au2 N4 O2
SMILES:	Cc1cccc2c3cccc(C)[n+]3[Au]4(O[Au]5(O4)[n+]6c(C)cccc6c7cccc(C)[n+]57)[n+]12
InChi:	InChI=1S/2C12H12N2.2Au.2O/c2*1-9-5-3-7-11(13-9)12-8-4-6-10(2)14-12
Definition date:	2017-01-16
Last modified:	2019-09-05
Release date:	2017-05-31

OBV

OBV
Name:	12,18-DIDECARBOXY-SIROHEME
Formula:	C40 H44 Fe N4 O12
SMILES:	O=C(O)CCC=1C=6[N+]3=C(C=1C)C=C8N5C(=CC7=[N+]4C(=Cc2c(c(c(n2[Fe]345)C=6)CCC(=O)O)C)C(CCC(=O)O)C7(C)CC(=O)O)C(CCC(=O)O)C8(C)CC(=O)O
InChi:	InChI=1S/C40H46N4O12.Fe/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27
Definition date:	2014-05-23
Last modified:	2019-09-04
Release date:	2014-06-11
Identifier:	{3,3',3'',3'''-[(7R,8S,12R,13S)-8,13-bis(carboxymethyl)-3,8,13,17-tetramethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~]tetrapropanoato(2-)}iron(2+)

H82

H82
Name:	3-methoxy-~{N}-(1-methylpiperidin-1-ium-4-yl)-4-[[4-[(3-oxidanylidene-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
Formula:	C28 H29 F3 N5 O4
SMILES:	COc1cc(ccc1Nc2ncc(c(Oc3cccc4CCC(=O)c34)n2)C(F)(F)F)C(=O)NC5CC[NH+](C)CC5
InChi:	InChI=1S/C28H28F3N5O4/c1-36-12-10-18(11-13-36)33-25(38)17-6-8-20(23(14-17)39-2)34-27-32-15-19(28(29,30)31)26(35-27)40-22-5-3-4-16-7-9-21(37)24(16)22/h3-6,8,14-15,18H,7,9-13H2,1-2H3,(H,33,38)(H,32,34,35)/p+1
Definition date:	2018-11-21
Last modified:	2019-09-04
Release date:	2019-02-20
Identifier:	3-methoxy-~{N}-(1-methylpiperidin-1-ium-4-yl)-4-[[4-[(3-oxidanylidene-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

7AF

7AF
Name:	~{N}-[(2~{S})-1-[[(2~{S})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
Formula:	C21 H36 N3 O5 P
SMILES:	CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[CH](C)C(C)C
InChi:	InChI=1S/C21H36N3O5P/c1-15(2)11-19(20(25)22-12-17(5)16(3)4)24-30(27,28)14-23-21(26)29-13-18-9-7-6-8-10-18/h6-10,15-17,19H,11-14H2,1-5H3,(H,22,25)(H,23,26)(H2,24,27,28)/t17-,19+/m1/s1
Definition date:	2016-09-22
Last modified:	2019-09-04
Release date:	2016-12-21
Identifier:	~{N}-[(2~{S})-1-[[(2~{S})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid

57O

57O
Name:	(4,6-dihydroxy-3,5-dimethylpyridin-2-yl)acetic acid
Formula:	C9 H11 N O4
SMILES:	Cc1c(O)nc(c(C)c1O)CC(O)=O
InChi:	InChI=1S/C9H11NO4/c1-4-6(3-7(11)12)10-9(14)5(2)8(4)13/h3H2,1-2H3,(H,11,12)(H2,10,13,14)
Definition date:	2015-08-11
Last modified:	2019-09-04
Release date:	2016-10-26
Identifier:	(4,6-dihydroxy-3,5-dimethylpyridin-2-yl)acetic acid

5DV

5DV
Name:	methyl (R)-(2-carbamoyl-5-chloro-1H-indol-3-yl)[3-(2-cyanoethyl)-5-methylphenyl]phosphinate
Formula:	C20 H19 Cl N3 O3 P
SMILES:	N#CCCc1cc(cc(c1)C)P(OC)(=O)c3c2cc(Cl)ccc2nc3C(=O)N
InChi:	InChI=1S/C20H19ClN3O3P/c1-12-8-13(4-3-7-22)10-15(9-12)28(26,27-2)19-16-11-14(21)5-6-17(16)24-18(19)20(23)25/h5-6,8-11,24H,3-4H2,1-2H3,(H2,23,25)/t28-/m1/s1
Definition date:	2015-09-11
Last modified:	2019-09-04
Release date:	2016-02-17
Identifier:	methyl (R)-(2-carbamoyl-5-chloro-1H-indol-3-yl)[3-(2-cyanoethyl)-5-methylphenyl]phosphinate

61P

61P
Name:	2-amino-N'-{3-[(E)-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]hydrazinylidene}methyl]benzylidene}-3-(1H-indol-2-yl)propanehydrazide (non-preferred name)
Formula:	C30 H30 N8 O2
SMILES:	C(=NNC(C(N)Cc1nc2c(c1)cccc2)=O)c3cc(ccc3)[C@H]=NNC(=O)C(N)Cc4cnc5c4cccc5
InChi:	InChI=1S/C30H30N8O2/c31-25(14-22-18-33-28-11-4-2-9-24(22)28)29(39)37-34-16-19-6-5-7-20(12-19)17-35-38-30(40)26(32)15-23-13-21-8-1-3-10-27(21)36-23/h1-13,16-18,25-26,33,36H,14-15,31-32H2,(H,37,39)(H,38,40)/b34-16+,35-17?/t25-,26?/m0/s1
Definition date:	2016-01-13
Last modified:	2019-09-04
Release date:	2016-07-20
Identifier:	2-amino-N'-{3-[(E)-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]hydrazinylidene}methyl]benzylidene}-3-(1H-indol-2-yl)propanehydrazide (non-preferred name)

6G6

6G6
Name:	2-amino-9-{5-O-[(R)-{[(S)-{dichloro[(R)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-O-methyl-beta-D-ribofuranosyl}-7-methyl-9H-purin-7-ium-6-olate
Formula:	C13 H21 Cl2 N5 O16 P4
SMILES:	OP(=O)(O)OP(C(Cl)(Cl)P(O)(=O)OP(O)(=O)OCC1OC(C(C1O)OC)n2c[n+](C)c3c2nc(N)nc3[O-])(O)=O
InChi:	InChI=1S/C13H21Cl2N5O16P4/c1-19-4-20(9-6(19)10(22)18-12(16)17-9)11-8(32-2)7(21)5(34-11)3-33-40(30,31)36-38(25,26)13(14,15)37(23,24)35-39(27,28)29/h4-5,7-8,11,21H,3H2,1-2H3,(H7-,16,17,18,22,23,24,25,26,27,28,29,30,31)/t5-,7-,8-,11-/m1/s1
Definition date:	2016-04-05
Last modified:	2019-09-04
Release date:	2017-05-10
Identifier:	2-amino-9-{5-O-[(R)-{[(S)-{dichloro[(R)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-O-methyl-beta-D-ribofuranosyl}-7-methyl-9H-purin-7-ium-6-olate

4S4

4S4
Name:	N-(4-{[(4,5-dibromo-1H-pyrrol-2-yl)carbonyl]amino}benzoyl)glycine
Formula:	C14 H11 Br2 N3 O4
SMILES:	C(=O)(c1nc(c(c1)Br)Br)Nc2ccc(C(=O)NCC(O)=O)cc2
InChi:	InChI=1S/C14H11Br2N3O4/c15-9-5-10(19-12(9)16)14(23)18-8-3-1-7(2-4-8)13(22)17-6-11(20)21/h1-5,19H,6H2,(H,17,22)(H,18,23)(H,20,21)
Definition date:	2015-05-19
Last modified:	2019-09-04
Release date:	2015-07-15
Identifier:	N-(4-{[(4,5-dibromo-1H-pyrrol-2-yl)carbonyl]amino}benzoyl)glycine

TSP

TSP
Name:	3'-THIO-THYMIDINE-5'-PHOSPHATE
Formula:	C10 H15 N2 O7 P S
SMILES:	P(=O)(O)(O)OCC1OC(CC1S)N2C(=O)NC(=O)C(C)=C2
InChi:	InChI=1S/C10H15N2O7PS/c1-5-3-12(10(14)11-9(5)13)8-2-7(21)6(19-8)4-18-20(15,16)17/h3,6-8,21H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)/t6-,7+,8-/m1/s1
Definition date:	1999-07-08
Last modified:	2019-09-04
Identifier:	3'-thiothymidine 5'-(dihydrogen phosphate)

K3T

K3T
Name:	3-chloranyl-~{N}-(4,5-dihydro-1,3-thiazol-2-yl)-6-fluoranyl-1-benzothiophene-2-carboxamide
Formula:	C12 H8 Cl F N2 O S2
SMILES:	Fc1ccc2c(Cl)c(sc2c1)C(=O)NC3=NCCS3
InChi:	InChI=1S/C12H8ClFN2OS2/c13-9-7-2-1-6(14)5-8(7)19-10(9)11(17)16-12-15-3-4-18-12/h1-2,5H,3-4H2,(H,15,16,17)
Definition date:	2017-01-24
Last modified:	2019-09-04
Release date:	2017-10-25
Identifier:	3-chloranyl-~{N}-(4,5-dihydro-1,3-thiazol-2-yl)-6-fluoranyl-1-benzothiophene-2-carboxamide

C3R

C3R
Name:	Carolacton
Formula:	C25 H40 O8
SMILES:	CO[CH](CC(O)=O)[CH](C)C(=O)[CH](C)C=C(C)[CH]1OC(=O)[CH](O)[CH](O)C=C[CH](C)CCC[CH]1C
InChi:	InChI=1S/C25H40O8/c1-14-8-7-9-15(2)24(33-25(31)23(30)19(26)11-10-14)17(4)12-16(3)22(29)18(5)20(32-6)13-21(27)28/h10-12,14-16,18-20,23-24,26,30H,7-9,13H2,1-6H3,(H,27,28)/b11-10+,17-12+/t14-,15+,16-,18-,19-,20-,23-,24+/m1/s1
Definition date:	2017-05-19
Last modified:	2019-09-04
Release date:	2018-02-28
Identifier:	(~{E},3~{R},4~{R},6~{R})-8-[(2~{S},3~{S},7~{R},8~{E},10~{R},11~{R})-3,7-dimethyl-10,11-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-8-en-2-yl]-3-methoxy-4,6-dimethyl-5-oxidanylidene-non-7-enoic acid

MCQ

MCQ
Name:	{(4S)-2-[(1R)-1-amino-3-(methylsulfanyl)propyl]-4-[(S)-[(2-hydroxyethyl)sulfanyl](4-hydroxyphenyl)methyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C18 H25 N3 O5 S2
SMILES:	C(O)(=O)CN1C(C(N)CCSC)=NC(C1=O)C(c2ccc(O)cc2)SCCO
InChi:	InChI=1S/C18H25N3O5S2/c1-27-8-6-13(19)17-20-15(18(26)21(17)10-14(24)25)16(28-9-7-22)11-2-4-12(23)5-3-11/h2-5,13,15-16,22-23H,6-10,19H2,1H3,(H,24,25)/t13-,15-,16+/m1/s1
Definition date:	2015-12-22
Last modified:	2019-09-04
Release date:	2017-01-11
Identifier:	{(4S)-2-[(1R)-1-amino-3-(methylsulfanyl)propyl]-4-[(S)-[(2-hydroxyethyl)sulfanyl](4-hydroxyphenyl)methyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

8UB

8UB
Name:	3-(2-thiophen-2-ylethenyl)-1~{H}-quinoxalin-2-one
Formula:	C14 H10 N2 O S
SMILES:	O=C1Nc2ccccc2N=C1C=Cc3sccc3
InChi:	InChI=1S/C14H10N2OS/c17-14-13(8-7-10-4-3-9-18-10)15-11-5-1-2-6-12(11)16-14/h1-9H,(H,16,17)
Definition date:	2017-03-09
Last modified:	2019-09-04
Release date:	2018-05-16
Identifier:	3-(2-thiophen-2-ylethenyl)-1~{H}-quinoxalin-2-one

DJ3

DJ3
Name:	5S-5,6-oxido-7,9-trans-11,14-cis-eicosatetraenoic acid
Formula:	C20 H30 O3
SMILES:	CCCCCC=CCC=CC=CC=C[CH]1O[CH]1CCCC(O)=O
InChi:	InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1
Definition date:	2017-03-23
Last modified:	2019-09-04
Release date:	2017-08-23
Identifier:	4-[(2~{S},3~{S})-3-[(1~{E},3~{E},5~{Z},8~{Z})-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoic acid

5SV

5SV
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl icosyl hydrogen phosphate
Formula:	C30 H54 N5 O7 P
SMILES:	CCCCCCCCCCCCCCCCCCCCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C30H54N5O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40-43(38,39)41-21-24-26(36)27(37)30(42-24)35-23-34-25-28(31)32-22-33-29(25)35/h22-24,26-27,30,36-37H,2-21H2,1H3,(H,38,39)(H2,31,32,33)/t24-,26-,27-,30-/m1/s1
Definition date:	2015-11-25
Last modified:	2019-09-04
Release date:	2015-12-16
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl icosyl hydrogen phosphate

NRS

NRS
Name:	N-methyl-N-(naphthalen-2-yl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide
Formula:	C19 H15 N3 O4 S
SMILES:	O=S(c1ccc2c(c1)NC(C(N2)=O)=O)(N(C)c3ccc4c(c3)cccc4)=O
InChi:	InChI=1S/C19H15N3O4S/c1-22(14-7-6-12-4-2-3-5-13(12)10-14)27(25,26)15-8-9-16-17(11-15)21-19(24)18(23)20-16/h2-11H,1H3,(H,20,23)(H,21,24)
Definition date:	2019-05-28
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	N-methyl-N-(naphthalen-2-yl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide

NRV

NRV
Name:	N,N-diethyl-2-[(8-fluoro-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethan-1-amine
Formula:	C16 H20 F N5 S
SMILES:	Cn2c1ccc(cc1c3c2nc(SCCN(CC)CC)nn3)F
InChi:	InChI=1S/C16H20FN5S/c1-4-22(5-2)8-9-23-16-18-15-14(19-20-16)12-10-11(17)6-7-13(12)21(15)3/h6-7,10H,4-5,8-9H2,1-3H3
Definition date:	2019-05-28
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	N,N-diethyl-2-[(8-fluoro-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethan-1-amine

NRY

NRY
Name:	1-(4-fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium
Formula:	C21 H15 F2 N2 O
SMILES:	c2[n+](c(c1ccc(F)cc1)c3cccn3c2)CC(=O)c4ccc(cc4)F
InChi:	InChI=1S/C21H15F2N2O/c22-17-7-3-15(4-8-17)20(26)14-25-13-12-24-11-1-2-19(24)21(25)16-5-9-18(23)10-6-16/h1-13H,14H2/q+1
Definition date:	2019-05-28
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	1-(4-fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium

MWG

MWG
Name:	(3R)-8-fluoro-7-(fluoromethyl)-3-methylocta-1,6-dien-3-yl trihydrogen diphosphate
Formula:	C10 H18 F2 O7 P2
SMILES:	C=C/C(C)(CCC=C(/CF)CF)OP(=O)(O)OP(O)(O)=O
InChi:	InChI=1S/C10H18F2O7P2/c1-3-10(2,6-4-5-9(7-11)8-12)18-21(16,17)19-20(13,14)15/h3,5H,1,4,6-8H2,2H3,(H,16,17)(H2,13,14,15)/t10-/m0/s1
Definition date:	2019-04-23
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	(3R)-8-fluoro-7-(fluoromethyl)-3-methylocta-1,6-dien-3-yl trihydrogen diphosphate

OOD

OOD
Name:	2-[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 4-(1H-tetrazol-1-yl)benzoate
Formula:	C23 H23 N7 O3
SMILES:	C(=O)(OCC(Nc1n(nc(C(C)(C)C)c1)c2ccccc2)=O)c3ccc(cc3)n4cnnn4
InChi:	InChI=1S/C23H23N7O3/c1-23(2,3)19-13-20(30(26-19)18-7-5-4-6-8-18)25-21(31)14-33-22(32)16-9-11-17(12-10-16)29-15-24-27-28-29/h4-13,15H,14H2,1-3H3,(H,25,31)
Definition date:	2019-07-02
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	2-[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 4-(1H-tetrazol-1-yl)benzoate

OOM

OOM
Name:	N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-{[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide
Formula:	C22 H23 N7 O2 S
SMILES:	CC(C)(C)c1nn(c(c1)NC(CSc3nnnn3c2ccc(cc2)O)=O)c4ccccc4
InChi:	InChI=1S/C22H23N7O2S/c1-22(2,3)18-13-19(28(25-18)15-7-5-4-6-8-15)23-20(31)14-32-21-24-26-27-29(21)16-9-11-17(30)12-10-16/h4-13,30H,14H2,1-3H3,(H,23,31)
Definition date:	2019-07-02
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-{[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide

KHJ

KHJ
Name:	1,1'-dimethyl-4,4'-bipyridin-1-ium
Formula:	C12 H14 N2
SMILES:	C[n+]2ccc(c1cc[n+](cc1)C)cc2
InChi:	InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2
Definition date:	2018-12-07
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	1,1'-dimethyl-4,4'-bipyridin-1-ium

JLW

JLW
Name:	3-[[4-[[(1~{R})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-bis(oxidanylidene)-1,2,5-thiadiazol-3-yl]amino]-~{N},~{N},6-trimethyl-2-oxidanyl-benzamide
Formula:	C22 H29 N5 O5 S
SMILES:	CN(C)C(=O)c1c(C)ccc(NC2=N[S](=O)(=O)N=C2N[CH](c3oc(C)cc3)C(C)(C)C)c1O
InChi:	InChI=1S/C22H29N5O5S/c1-12-8-10-14(17(28)16(12)21(29)27(6)7)23-19-20(26-33(30,31)25-19)24-18(22(3,4)5)15-11-9-13(2)32-15/h8-11,18,28H,1-7H3,(H,23,25)(H,24,26)/t18-/m0/s1
Definition date:	2019-03-11
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	3-[[4-[[(1~{R})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-bis(oxidanylidene)-1,2,5-thiadiazol-3-yl]amino]-~{N},~{N},6-trimethyl-2-oxidanyl-benzamide

JC4

JC4
Name:	2'-(beta-D-galactopyranosyloxy)-5-nitro[1,1'-biphenyl]-3-carboxylic acid
Formula:	C19 H19 N O10
SMILES:	c3cc(c1cc([N+](=O)[O-])cc(C(O)=O)c1)c(OC2OC(CO)C(C(C2O)O)O)cc3
InChi:	InChI=1S/C19H19NO10/c21-8-14-15(22)16(23)17(24)19(30-14)29-13-4-2-1-3-12(13)9-5-10(18(25)26)7-11(6-9)20(27)28/h1-7,14-17,19,21-24H,8H2,(H,25,26)/t14-,15+,16+,17-,19-/m1/s1
Definition date:	2018-08-29
Last modified:	2019-08-30
Release date:	2019-09-04
Identifier:	2'-(beta-D-galactopyranosyloxy)-5-nitro[1,1'-biphenyl]-3-carboxylic acid

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數據於2025-07-09公開中

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