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U0Y

U0Y
Name:	1-[4-(4-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one
Formula:	C14 H18 N2 O2
SMILES:	N2(CCN(C(c1ccc(cc1)C)=O)CC2)C(C)=O
InChi:	InChI=1S/C14H18N2O2/c1-11-3-5-13(6-4-11)14(18)16-9-7-15(8-10-16)12(2)17/h3-6H,7-10H2,1-2H3
Definition date:	2020-04-08
Last modified:	2020-04-10
Release date:	2020-04-15
Identifier:	1-[4-(4-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one

U1A

U1A
Name:	1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
Formula:	C13 H18 N2 O3 S
SMILES:	N1(CCN(CC1)S(c2ccc(cc2)C)(=O)=O)C(=O)C
InChi:	InChI=1S/C13H18N2O3S/c1-11-3-5-13(6-4-11)19(17,18)15-9-7-14(8-10-15)12(2)16/h3-6H,7-10H2,1-2H3
Definition date:	2020-04-08
Last modified:	2020-04-10
Release date:	2020-04-15
Identifier:	1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one

U1D

U1D
Name:	N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
Formula:	C11 H14 N2 O2 S
SMILES:	N(NC(C)=O)C(c2cc1CCCCc1s2)=O
InChi:	InChI=1S/C11H14N2O2S/c1-7(14)12-13-11(15)10-6-8-4-2-3-5-9(8)16-10/h6H,2-5H2,1H3,(H,12,14)(H,13,15)
Definition date:	2020-04-08
Last modified:	2020-04-10
Release date:	2020-04-15
Identifier:	N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

U1G

U1G
Name:	1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one
Formula:	C11 H14 N2 O3
SMILES:	N1(CCN(CC1)C(C)=O)C(c2ccco2)=O
InChi:	InChI=1S/C11H14N2O3/c1-9(14)12-4-6-13(7-5-12)11(15)10-3-2-8-16-10/h2-3,8H,4-7H2,1H3
Definition date:	2020-04-08
Last modified:	2020-04-10
Release date:	2020-04-15
Identifier:	1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one

U1M

U1M
Name:	1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
Formula:	C14 H20 N2 O3 S
SMILES:	N2(CCN(S(c1ccc(cc1C)C)(=O)=O)CC2)C(C)=O
InChi:	InChI=1S/C14H20N2O3S/c1-11-4-5-14(12(2)10-11)20(18,19)16-8-6-15(7-9-16)13(3)17/h4-5,10H,6-9H2,1-3H3
Definition date:	2020-04-08
Last modified:	2020-04-10
Release date:	2020-04-15
Identifier:	1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one

KDZ

KDZ
Name:	(3~{R})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid
Formula:	C16 H16 B O5 S
SMILES:	OC(=O)c1cccc2C[CH](SCc3ccccc3)[B-](O)(O)Oc12
InChi:	InChI=1S/C16H16BO5S/c18-16(19)13-8-4-7-12-9-14(17(20,21)22-15(12)13)23-10-11-5-2-1-3-6-11/h1-8,14,20-21H,9-10H2,(H,18,19)/q-1/t14-/m0/s1
Definition date:	2019-05-14
Last modified:	2020-04-09
Release date:	2020-03-25
Identifier:	(4~{R})-3,3-bis(oxidanyl)-4-(phenylmethylsulfanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

KL8

KL8
Name:	(3~{S})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid
Formula:	C16 H16 B O5 S
SMILES:	OC(=O)c1cccc2C[CH](SCc3ccccc3)[B-](O)(O)Oc12
InChi:	InChI=1S/C16H16BO5S/c18-16(19)13-8-4-7-12-9-14(17(20,21)22-15(12)13)23-10-11-5-2-1-3-6-11/h1-8,14,20-21H,9-10H2,(H,18,19)/q-1/t14-/m1/s1
Definition date:	2019-06-04
Last modified:	2020-04-09
Release date:	2020-03-25
Identifier:	(4~{S})-3,3-bis(oxidanyl)-4-(phenylmethylsulfanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

IEF

IEF
Name:	propan-2-yl (R)-tridec-12-en-1-ylphosphonofluoridate
Formula:	C16 H32 F O2 P
SMILES:	FP(=O)(OC(C)C)CCCCCCCCCCCC=C
InChi:	InChI=1S/C16H32FO2P/c1-4-5-6-7-8-9-10-11-12-13-14-15-20(17,18)19-16(2)3/h4,16H,1,5-15H2,2-3H3/t20-/m1/s1
Definition date:	2014-12-11
Last modified:	2020-04-08
Release date:	2015-03-11
Identifier:	propan-2-yl (R)-tridec-12-en-1-ylphosphonofluoridate

3CK

3CK
Name:	beta-D-tagatofuranosyl alpha-D-glucopyranoside
Formula:	C12 H22 O11
SMILES:	O1C(CO)C(O)C(O)C(O)C1OC2(OC(C(O)C2O)CO)CO
InChi:	InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7+,8+,9-,10+,11-,12+/m1/s1
Definition date:	2014-07-28
Last modified:	2020-04-08
Release date:	2014-08-06
Identifier:	beta-D-tagatofuranosyl alpha-D-glucopyranoside

29E

29E
Name:	(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine
Formula:	C18 H19 N O S
SMILES:	O(c1cccc2c1cccc2)C(c3sccc3)CCNC
InChi:	InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
Synonyms:	Duloxetine
Definition date:	2013-09-11
Last modified:	2020-04-05
Release date:	2013-10-16
Identifier:	(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine

J02

J02
Name:	2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid
Formula:	C14 H17 N5 O6 S
SMILES:	CC(C)(C(=O)NCc1cn(Cc2ccc(cc2)[N+]([O-])=O)nn1)[S](O)(=O)=O
InChi:	InChI=1S/C14H17N5O6S/c1-14(2,26(23,24)25)13(20)15-7-11-9-18(17-16-11)8-10-3-5-12(6-4-10)19(21)22/h3-6,9H,7-8H2,1-2H3,(H,15,20)(H,23,24,25)
Definition date:	2019-01-08
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid

L4K

L4K
Name:	4-pentylbenzenesulfonamide
Formula:	C11 H17 N O2 S
SMILES:	CCCCCc1ccc(cc1)[S](N)(=O)=O
InChi:	InChI=1S/C11H17NO2S/c1-2-3-4-5-10-6-8-11(9-7-10)15(12,13)14/h6-9H,2-5H2,1H3,(H2,12,13,14)
Definition date:	2019-07-21
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	4-pentylbenzenesulfonamide

5U0

5U0
Name:	s-farnesyl-l-cysteine methyl ester
Formula:	C19 H33 N O2 S
SMILES:	COC(=O)[CH](N)CSCC=C(C)CCC=C(C)CCC=C(C)C
InChi:	InChI=1S/C19H33NO2S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-23-14-18(20)19(21)22-5/h8,10,12,18H,6-7,9,11,13-14,20H2,1-5H3/b16-10+,17-12+/t18-/m0/s1
Definition date:	2015-12-02
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	methyl (2~{R})-2-azanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanyl-propanoate

JQW

JQW
Name:	4-[6,7-bis(chloranyl)-1~{H}-indol-3-yl]pyrimidin-2-amine
Formula:	C12 H8 Cl2 N4
SMILES:	Nc1nccc(n1)c2c[nH]c3c(Cl)c(Cl)ccc23
InChi:	InChI=1S/C12H8Cl2N4/c13-8-2-1-6-7(5-17-11(6)10(8)14)9-3-4-16-12(15)18-9/h1-5,17H,(H2,15,16,18)
Definition date:	2019-03-21
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	4-[6,7-bis(chloranyl)-1~{H}-indol-3-yl]pyrimidin-2-amine

JRE

JRE
Name:	6-[5-chloranyl-4-[(1~{S})-1-oxidanylethyl]pyridin-3-yl]-3,4-dihydro-2~{H}-1,8-naphthyridine-1-carboxamide
Formula:	C16 H17 Cl N4 O2
SMILES:	C[CH](O)c1c(Cl)cncc1c2cnc3N(CCCc3c2)C(N)=O
InChi:	InChI=1S/C16H17ClN4O2/c1-9(22)14-12(7-19-8-13(14)17)11-5-10-3-2-4-21(16(18)23)15(10)20-6-11/h5-9,22H,2-4H2,1H3,(H2,18,23)/t9-/m0/s1
Definition date:	2019-03-21
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	6-[5-chloranyl-4-[(1~{S})-1-oxidanylethyl]pyridin-3-yl]-3,4-dihydro-2~{H}-1,8-naphthyridine-1-carboxamide

JTW

JTW
Name:	4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide
Formula:	C15 H15 Cl N2 O6 S2
SMILES:	N[S](=O)(=O)c1cc(C(=O)NCCO)c(cc1Cl)[S](=O)(=O)c2ccccc2
InChi:	InChI=1S/C15H15ClN2O6S2/c16-12-9-13(25(21,22)10-4-2-1-3-5-10)11(15(20)18-6-7-19)8-14(12)26(17,23)24/h1-5,8-9,19H,6-7H2,(H,18,20)(H2,17,23,24)
Definition date:	2019-03-27
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide

JWQ

JWQ
Name:	(~{E})-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)-~{N}-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Formula:	C14 H9 F3 N4 O3 S
SMILES:	COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(nn2)C(F)(F)F
InChi:	InChI=1S/C14H9F3N4O3S/c1-24-10-5-7(2-3-9(10)22)4-8(6-18)11(23)19-13-21-20-12(25-13)14(15,16)17/h2-5,22H,1H3,(H,19,21,23)/b8-4+
Definition date:	2019-04-09
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(~{E})-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)-~{N}-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

JYZ

JYZ
Name:	(~{E})-2-cyano-~{N}-(2-hydroxyphenyl)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
Formula:	C17 H14 N2 O4
SMILES:	COc1cc(ccc1O)C=C(C#N)C(=O)Nc2ccccc2O
InChi:	InChI=1S/C17H14N2O4/c1-23-16-9-11(6-7-15(16)21)8-12(10-18)17(22)19-13-4-2-3-5-14(13)20/h2-9,20-21H,1H3,(H,19,22)/b12-8+
Definition date:	2019-04-11
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(~{E})-2-cyano-~{N}-(2-hydroxyphenyl)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide

K0N

K0N
Name:	(~{E})-~{N}-(5-~{tert}-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
Formula:	C17 H18 N4 O3 S
SMILES:	COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(nn2)C(C)(C)C
InChi:	InChI=1S/C17H18N4O3S/c1-17(2,3)15-20-21-16(25-15)19-14(23)11(9-18)7-10-5-6-12(22)13(8-10)24-4/h5-8,22H,1-4H3,(H,19,21,23)/b11-7+
Definition date:	2019-04-11
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(~{E})-~{N}-(5-~{tert}-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide

K0Z

K0Z
Name:	(~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
Formula:	C13 H9 Br N4 O3 S
SMILES:	COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(Br)nn2
InChi:	InChI=1S/C13H9BrN4O3S/c1-21-10-5-7(2-3-9(10)19)4-8(6-15)11(20)16-13-18-17-12(14)22-13/h2-5,19H,1H3,(H,16,18,20)/b8-4+
Definition date:	2019-04-14
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide

K1B

K1B
Name:	(~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-nitro-4-oxidanyl-phenyl)prop-2-enamide
Formula:	C12 H6 Br N5 O4 S
SMILES:	Oc1ccc(C=C(C#N)C(=O)Nc2sc(Br)nn2)cc1[N+]([O-])=O
InChi:	InChI=1S/C12H6BrN5O4S/c13-11-16-17-12(23-11)15-10(20)7(5-14)3-6-1-2-9(19)8(4-6)18(21)22/h1-4,19H,(H,15,17,20)/b7-3+
Definition date:	2019-04-15
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-nitro-4-oxidanyl-phenyl)prop-2-enamide

MJD

MJD
Name:	(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
Formula:	C33 H42 F2 N4 O8 S
SMILES:	C12CC3COC1OCC2C3OC(=O)NC(Cc4cc(cc(c4)F)F)C(O)CN(CC(C)C)S(=O)(=O)c5cc6c(cc5)nc(o6)NC(C)C
InChi:	InChI=1S/C33H42F2N4O8S/c1-17(2)13-39(48(42,43)23-5-6-26-29(12-23)46-32(37-26)36-18(3)4)14-28(40)27(9-19-7-21(34)11-22(35)8-19)38-33(41)47-30-20-10-24-25(30)16-45-31(24)44-15-20/h5-8,11-12,17-18,20,24-25,27-28,30-31,40H,9-10,13-16H2,1-4H3,(H,36,37)(H,38,41)/t20-,24-,25-,27+,28-,30+,31+/m1/s1
Definition date:	2019-04-04
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate

CV5

CV5
Name:	(3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid
Formula:	C30 H32 N4 O5
SMILES:	COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[CH](CC(O)=O)c4ccccc4)c3C2)c5ccccc15
InChi:	InChI=1S/C30H32N4O5/c1-39-27-12-11-21(22-9-5-6-10-23(22)27)18-33-14-13-26-24(19-33)29(32-34(26)15-16-35)30(38)31-25(17-28(36)37)20-7-3-2-4-8-20/h2-12,25,35H,13-19H2,1H3,(H,31,38)(H,36,37)/t25-/m0/s1
Definition date:	2017-12-06
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid

D4O

D4O
Name:	(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Formula:	C17 H22 O4
SMILES:	C[CH]1CCC[CH](C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2
InChi:	InChI=1S/C17H22O4/c1-10-3-2-4-11(5-10)6-14-8-12-7-13(18)9-15(19)16(12)17(20)21-14/h7,9-11,14,18-19H,2-6,8H2,1H3/t10-,11-,14-/m0/s1
Definition date:	2019-06-27
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

D4U

D4U
Name:	(3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Formula:	C16 H20 O4
SMILES:	Oc1cc(O)c2C(=O)O[CH](CC3CCCCC3)Cc2c1
InChi:	InChI=1S/C16H20O4/c17-12-7-11-8-13(6-10-4-2-1-3-5-10)20-16(19)15(11)14(18)9-12/h7,9-10,13,17-18H,1-6,8H2/t13-/m0/s1
Definition date:	2019-06-28
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

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