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5YM

5YM
Name:	(Z)-N-(2-hydroxyethyl)octadec-9-enamide
Formula:	C20 H39 N O2
SMILES:	CCCCCCCCC=CCCCCCCCC(=O)NCCO
InChi:	InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-
Definition date:	2021-08-25
Last modified:	2022-05-13
Release date:	2022-05-18
Identifier:	(~{Z})-~{N}-(2-hydroxyethyl)octadec-9-enamide

ESV

ESV
Name:	1-cyano-2-(2-methylbutan-2-yl)-3-pyridin-3-yl-guanidine
Formula:	C12 H17 N5
SMILES:	CCC(C)(C)N=C(NC#N)Nc1cccnc1
InChi:	InChI=1S/C12H17N5/c1-4-12(2,3)17-11(15-9-13)16-10-6-5-7-14-8-10/h5-8H,4H2,1-3H3,(H2,15,16,17)
Synonyms:	P1075
Definition date:	2022-04-22
Last modified:	2022-05-13
Release date:	2022-05-18
Identifier:	1-cyano-2-(2-methylbutan-2-yl)-3-pyridin-3-yl-guanidine

ETJ

ETJ
Name:	(3S,4R)-2,2-dimethyl-3-oxidanyl-4-(2-oxidanylidenepyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
Formula:	C16 H18 N2 O3
SMILES:	CC1(C)Oc2ccc(cc2[CH]([CH]1O)N3CCCC3=O)C#N
InChi:	InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/m1/s1
Synonyms:	Levcromakalim
Definition date:	2022-04-22
Last modified:	2022-05-13
Release date:	2022-05-18
Identifier:	(3~{S},4~{R})-2,2-dimethyl-3-oxidanyl-4-(2-oxidanylidenepyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile

5IH

5IH
Name:	3,4-dimethyl-7-[[(3~{S})-piperidin-3-yl]methoxy]chromen-2-one
Formula:	C17 H21 N O3
SMILES:	CC1=C(C)c2ccc(OC[CH]3CCCNC3)cc2OC1=O
InChi:	InChI=1S/C17H21NO3/c1-11-12(2)17(19)21-16-8-14(5-6-15(11)16)20-10-13-4-3-7-18-9-13/h5-6,8,13,18H,3-4,7,9-10H2,1-2H3/t13-/m0/s1
Definition date:	2021-07-12
Last modified:	2022-05-13
Release date:	2022-05-18
Identifier:	3,4-dimethyl-7-[[(3~{S})-piperidin-3-yl]methoxy]chromen-2-one

2OI

2OI
Name:	2-[(4-chlorophenyl)methyl]-5-methoxy-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one
Formula:	C19 H17 Cl N2 O2
SMILES:	COc1ccc2C(=O)NCCc3c(Cc4ccc(Cl)cc4)[nH]c1c23
InChi:	InChI=1S/C19H17ClN2O2/c1-24-16-7-6-14-17-13(8-9-21-19(14)23)15(22-18(16)17)10-11-2-4-12(20)5-3-11/h2-7,22H,8-10H2,1H3,(H,21,23)
Definition date:	2021-07-09
Last modified:	2022-05-13
Release date:	2022-05-18
Identifier:	2-[(4-chlorophenyl)methyl]-5-methoxy-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one

0B0

0B0
Name:	(3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one
Formula:	C22 H26 N6 O
SMILES:	O=C1C(CCCN1C1CN(CCC1)c1ncnc2[NH]ccc21)Nc1ccccc1
InChi:	InChI=1S/C22H26N6O/c29-22-19(26-16-6-2-1-3-7-16)9-5-13-28(22)17-8-4-12-27(14-17)21-18-10-11-23-20(18)24-15-25-21/h1-3,6-7,10-11,15,17,19,26H,4-5,8-9,12-14H2,(H,23,24,25)/t17-,19-/m1/s1
Definition date:	2021-06-07
Last modified:	2022-05-13
Release date:	2022-05-18
Identifier:	(3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one

0B9

0B9
Name:	(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
Formula:	C22 H24 Cl F N6 O
SMILES:	Fc1cc(cc(Cl)c1)NC(C1CC1)C(=O)NC1CCCN(C1)c1ncnc2[NH]ccc12
InChi:	InChI=1S/C22H24ClFN6O/c23-14-8-15(24)10-17(9-14)28-19(13-3-4-13)22(31)29-16-2-1-7-30(11-16)21-18-5-6-25-20(18)26-12-27-21/h5-6,8-10,12-13,16,19,28H,1-4,7,11H2,(H,29,31)(H,25,26,27)/t16-,19-/m1/s1
Definition date:	2021-06-07
Last modified:	2022-05-13
Release date:	2022-05-18
Identifier:	(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

0BG

0BG
Name:	N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide
Formula:	C17 H20 N6 O
SMILES:	O=C(CNc1ccccc1)NCCN(C)c1ncnc2[NH]ccc21
InChi:	InChI=1S/C17H20N6O/c1-23(17-14-7-8-19-16(14)21-12-22-17)10-9-18-15(24)11-20-13-5-3-2-4-6-13/h2-8,12,20H,9-11H2,1H3,(H,18,24)(H,19,21,22)
Definition date:	2021-06-07
Last modified:	2022-05-13
Release date:	2022-05-18
Identifier:	N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide

JCU

JCU
Name:	10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine
Formula:	C11 H13 N3
SMILES:	CN1Cc2cccc3CCN(C1=N)c23
InChi:	InChI=1S/C11H13N3/c1-13-7-9-4-2-3-8-5-6-14(10(8)9)11(13)12/h2-4,12H,5-7H2,1H3/b12-11-
Definition date:	2021-05-19
Last modified:	2022-05-13
Release date:	2022-05-18
Identifier:	10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine

JDL

JDL
Name:	6-fluoranyl-10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine
Formula:	C11 H12 F N3
SMILES:	CN1Cc2cc(F)cc3CCN(C1=N)c23
InChi:	InChI=1S/C11H12FN3/c1-14-6-8-5-9(12)4-7-2-3-15(10(7)8)11(14)13/h4-5,13H,2-3,6H2,1H3/b13-11-
Definition date:	2021-05-21
Last modified:	2022-05-13
Release date:	2022-05-18
Identifier:	6-fluoranyl-10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine

82T

82T
Name:	[(2R)-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-oxidanyl-propyl] octadecanoate
Formula:	C23 H48 N O7 P
SMILES:	CCCCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCCN
InChi:	InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1
Definition date:	2021-11-16
Last modified:	2022-05-13
Release date:	2022-05-18
Identifier:	[(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-oxidanyl-propyl] octadecanoate

NWO

NWO
Name:	(1S,3S)-3-methylcyclohexan-1-ol
Formula:	C7 H14 O
SMILES:	CC1CC(O)CCC1
InChi:	InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3/t6-,7-/m0/s1
Definition date:	2022-04-12
Last modified:	2022-05-13
Release date:	2022-05-18
Identifier:	(1S,3S)-3-methylcyclohexan-1-ol

PV9

PV9
Name:	Pitavastatin
Formula:	C25 H24 F N O4
SMILES:	O=C(O)CC(O)CC(O)/C=C/c1c(c2ccccc2nc1C1CC1)c1ccc(F)cc1
InChi:	InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1
Synonyms:	(3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
Definition date:	2022-04-27
Last modified:	2022-05-13
Release date:	2022-05-18
Identifier:	(3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid

ZN1

ZN1
Name:	4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide
Formula:	C64 H82 Cl F2 N15 O11 S2
SMILES:	CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc1nc(ncc1C)Nc1ccc(c(F)c1)C(=O)NC1CCN(CC1)C(=O)CCOCCOCCOCCNC(=O)c1cc(Nc2nc(Nc3ccc(C(=O)NC4CCNCC4)c(F)c3)ncc2C)cc(NS(=O)(=O)C(C)(C)C)c1
InChi:	InChI=1S/C64H82ClF2N15O11S2/c1-39-37-70-61(78-56(39)72-46-11-14-51(65)54(36-46)81-95(89,90)64(6,7)8)76-44-10-13-50(53(67)35-44)60(86)75-43-17-23-82(24-18-43)55(83)19-25-91-27-29-93-30-28-92-26-22-69-58(84)41-31-47(33-48(32-41)80-94(87,88)63(3,4)5)73-57-40(2)38-71-62(79-57)77-45-9-12-49(52(66)34-45)59(85)74-42-15-20-68-21-16-42/h9-14,31-38,42-43,68,80-81H,15-30H2,1-8H3,(H,69,84)(H,74,85)(H,75,86)(H2,70,72,76,78)(H2,71,73,77,79)
Definition date:	2021-05-11
Last modified:	2022-05-06
Release date:	2022-05-11
Identifier:	4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide

ZNJ

ZNJ
Name:	N-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]benzoyl}-L-glutamic acid
Formula:	C33 H41 F N8 O8 S
SMILES:	O=C(NC1CCNCC1)c1ccc(Nc2nc(Nc3cc(cc(NS(=O)(=O)C(C)(C)C)c3)C(=O)NC(CCC(=O)O)C(=O)O)c(C)cn2)cc1F
InChi:	InChI=1S/C33H41FN8O8S/c1-18-17-36-32(39-21-5-6-24(25(34)16-21)30(46)38-20-9-11-35-12-10-20)41-28(18)37-22-13-19(14-23(15-22)42-51(49,50)33(2,3)4)29(45)40-26(31(47)48)7-8-27(43)44/h5-6,13-17,20,26,35,42H,7-12H2,1-4H3,(H,38,46)(H,40,45)(H,43,44)(H,47,48)(H2,36,37,39,41)/t26-/m0/s1
Definition date:	2021-05-11
Last modified:	2022-05-06
Release date:	2022-05-11
Identifier:	N-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]benzoyl}-L-glutamic acid

ZM4

ZM4
Name:	3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-4'-methyl[1,1'-biphenyl]-4-carboxamide
Formula:	C24 H25 N5 O
SMILES:	CCc1nc(N)nc(N)c1C#CC(C)c1cc(ccc1C)c1ccc(cc1)C(N)=O
InChi:	InChI=1S/C24H25N5O/c1-4-21-19(22(25)29-24(27)28-21)12-6-15(3)20-13-18(7-5-14(20)2)16-8-10-17(11-9-16)23(26)30/h5,7-11,13,15H,4H2,1-3H3,(H2,26,30)(H4,25,27,28,29)/t15-/m0/s1
Definition date:	2021-05-06
Last modified:	2022-05-06
Release date:	2022-05-11
Identifier:	3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-4'-methyl[1,1'-biphenyl]-4-carboxamide

ZM7

ZM7
Name:	(2R)-N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine
Formula:	C17 H20 N2 S
SMILES:	CN(C)C(C)CN1c2ccccc2Sc2ccccc12
InChi:	InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/t13-/m1/s1
Definition date:	2021-05-07
Last modified:	2022-05-06
Release date:	2022-05-11
Identifier:	(2R)-N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine

J66

J66
Name:	2-oxidanylisoindole-1,3-dione
Formula:	C8 H5 N O3
SMILES:	ON1C(=O)c2ccccc2C1=O
InChi:	InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h1-4,12H
Definition date:	2021-04-13
Last modified:	2022-05-06
Release date:	2022-05-11
Identifier:	2-oxidanylisoindole-1,3-dione

J69

J69
Name:	methyl 2-methylprop-2-enoate
Formula:	C5 H8 O2
SMILES:	COC(=O)C(C)=C
InChi:	InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3
Synonyms:	methyl methacrylate
Definition date:	2021-04-13
Last modified:	2022-05-06
Release date:	2022-05-11
Identifier:	methyl 2-methylprop-2-enoate

1I7

1I7
Name:	Argyrin B
Formula:	C41 H46 N10 O8 S
SMILES:	CC[CH]1NC(=O)CNC(=O)[CH](Cc2c[nH]c3cccc(OC)c23)NC(=O)[CH](Cc4c[nH]c5ccccc45)NC(=O)c6csc(n6)[CH](C)NC(=O)CN(C)C(=O)C(=C)NC1=O
InChi:	InChI=1S/C41H46N10O8S/c1-6-26-37(55)46-22(3)41(58)51(4)19-34(53)45-21(2)40-50-31(20-60-40)39(57)49-30(14-23-16-42-27-11-8-7-10-25(23)27)38(56)48-29(36(54)44-18-33(52)47-26)15-24-17-43-28-12-9-13-32(59-5)35(24)28/h7-13,16-17,20-21,26,29-30,42-43H,3,6,14-15,18-19H2,1-2,4-5H3,(H,44,54)(H,45,53)(H,46,55)(H,47,52)(H,48,56)(H,49,57)/t21-,26-,29+,30+/m1/s1
Synonyms:	(4S,7S,13R,22R)-13-ethyl-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
Definition date:	2021-06-10
Last modified:	2022-05-06
Release date:	2022-05-11
Identifier:	(4~{S},7~{S},13~{R},22~{R})-13-ethyl-4-(1~{H}-indol-3-ylmethyl)-7-[(4-methoxy-1~{H}-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

56X

56X
Name:	(4R,5S,6S)-6-((R)-1-hydroxyethyl)-3-((2-isopropoxy-2-oxoethyl)thio)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Formula:	C15 H21 N O6 S
SMILES:	CC(C)OC(=O)CSC1=C(N2[CH]([CH]1C)[CH]([CH](C)O)C2=O)C(O)=O
InChi:	InChI=1S/C15H21NO6S/c1-6(2)22-9(18)5-23-13-7(3)11-10(8(4)17)14(19)16(11)12(13)15(20)21/h6-8,10-11,17H,5H2,1-4H3,(H,20,21)/t7-,8-,10-,11-/m1/s1
Definition date:	2021-08-12
Last modified:	2022-05-06
Release date:	2022-05-11
Identifier:	(4~{R},5~{S},6~{S})-4-methyl-6-[(1~{R})-1-oxidanylethyl]-7-oxidanylidene-3-(2-oxidanylidene-2-propan-2-yloxy-ethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

59I

59I
Name:	(2R,3R)-3-methyl-4-(2-oxidanylidene-2-propan-2-yloxy-ethyl)sulfanyl-2-[(2R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid
Formula:	C15 H23 N O6 S
SMILES:	CC(C)OC(=O)CSC1=C(N[CH]([CH]1C)[CH](C=O)C(C)O)C(O)=O
InChi:	InChI=1S/C15H23NO6S/c1-7(2)22-11(19)6-23-14-8(3)12(10(5-17)9(4)18)16-13(14)15(20)21/h5,7-10,12,16,18H,6H2,1-4H3,(H,20,21)/t8-,9?,10?,12+/m1/s1
Definition date:	2021-08-12
Last modified:	2022-05-06
Release date:	2022-05-11
Identifier:	(2~{R},3~{R})-3-methyl-4-(2-oxidanylidene-2-propan-2-yloxy-ethyl)sulfanyl-2-[(2~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid

5XI

5XI
Name:	methyl 4-[4-(3-methyl-2-oxidanylidene-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
Formula:	C20 H28 N4 O3
SMILES:	COC(=O)N1CCC(CC1)N2CCC(CC2)N3C(=O)N(C)c4ccccc34
InChi:	InChI=1S/C20H28N4O3/c1-21-17-5-3-4-6-18(17)24(19(21)25)16-9-11-22(12-10-16)15-7-13-23(14-8-15)20(26)27-2/h3-6,15-16H,7-14H2,1-2H3
Definition date:	2021-08-25
Last modified:	2022-05-06
Release date:	2022-05-11
Identifier:	methyl 4-[4-(3-methyl-2-oxidanylidene-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate

N90

N90
Name:	1-(diphenylmethyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
Formula:	C26 H28 N2
SMILES:	c1ccccc1C(c1ccccc1)N1CCN(CC1)C/C=C/c1ccccc1
InChi:	InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+
Synonyms:	Cinnarizine
Definition date:	2022-03-28
Last modified:	2022-05-06
Release date:	2022-05-11
Identifier:	1-(diphenylmethyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

IUW

IUW
Name:	10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid (non-preferred name)
Formula:	C32 H42 N2 O4 S
SMILES:	O=C(O)CCCCCCCCCC=1CC2C(NS(N)(=O)=O)CCC2(C=1c1ccccc1)C(=C)c1ccccc1
InChi:	InChI=1S/C32H42N2O4S/c1-24(25-15-10-7-11-16-25)32-22-21-29(34-39(33,37)38)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30(35)36/h7-8,10-13,15-18,28-29,34H,1-6,9,14,19-23H2,(H,35,36)(H2,33,37,38)/t28-,29-,32-/m0/s1
Definition date:	2022-01-31
Last modified:	2022-05-06
Release date:	2022-05-11
Identifier:	10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid (non-preferred name)

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數據於2024-07-10公開中

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