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08A

08A
Name:	(3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid
Formula:	C29 H30 N4 O3
SMILES:	n5c4c(C)c(C(CC(O)=O)c2cc1CN(CCc1c(c2)C)C(=O)c3ccccc3)ccc4n(CC)n5
InChi:	InChI=1S/C29H30N4O3/c1-4-33-26-11-10-24(19(3)28(26)30-31-33)25(16-27(34)35)21-14-18(2)23-12-13-32(17-22(23)15-21)29(36)20-8-6-5-7-9-20/h5-11,14-15,25H,4,12-13,16-17H2,1-3H3,(H,34,35)/t25-/m0/s1
Definition date:	2019-08-12
Last modified:	2020-01-10
Release date:	2020-01-15
Identifier:	(3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid

LFK

LFK
Name:	3-(3-hydroxyphenyl)carbonyloxybenzoic acid
Formula:	C14 H10 O5
SMILES:	OC(=O)c1cccc(OC(=O)c2cccc(O)c2)c1
InChi:	InChI=1S/C14H10O5/c15-11-5-1-4-10(7-11)14(18)19-12-6-2-3-9(8-12)13(16)17/h1-8,15H,(H,16,17)
Definition date:	2019-08-13
Last modified:	2020-01-10
Release date:	2020-01-15
Identifier:	3-(3-hydroxyphenyl)carbonyloxybenzoic acid

NRE

NRE
Name:	[(2~{S},5~{S})-2-[[(5-bromanylpyridin-2-yl)amino]methyl]-5-methyl-piperidin-1-yl]-(3-fluoranyl-2-methoxy-phenyl)methanone
Formula:	C20 H23 Br F N3 O2
SMILES:	COc1c(F)cccc1C(=O)N2C[CH](C)CC[CH]2CNc3ccc(Br)cn3
InChi:	InChI=1S/C20H23BrFN3O2/c1-13-6-8-15(11-24-18-9-7-14(21)10-23-18)25(12-13)20(26)16-4-3-5-17(22)19(16)27-2/h3-5,7,9-10,13,15H,6,8,11-12H2,1-2H3,(H,23,24)/t13-,15-/m0/s1
Definition date:	2019-12-11
Last modified:	2020-01-10
Release date:	2020-01-15
Identifier:	[(2~{S},5~{S})-2-[[(5-bromanylpyridin-2-yl)amino]methyl]-5-methyl-piperidin-1-yl]-(3-fluoranyl-2-methoxy-phenyl)methanone

NRK

NRK
Name:	(1~{R},2~{S})-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-~{N}-(5-fluoranylpyridin-2-yl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide
Formula:	C22 H20 F2 N4 O2
SMILES:	Cc1ncc(OC[C]2(C[CH]2C(=O)Nc3ccc(F)cn3)c4cccc(F)c4)c(C)n1
InChi:	InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1
Definition date:	2019-12-11
Last modified:	2020-01-10
Release date:	2020-01-15
Identifier:	(1~{R},2~{S})-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-~{N}-(5-fluoranylpyridin-2-yl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide

NXE

NXE
Name:	~{N}-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethanamide
Formula:	C6 H5 F3 N2 O2
SMILES:	CC(=O)Nc1onc(c1)C(F)(F)F
InChi:	InChI=1S/C6H5F3N2O2/c1-3(12)10-5-2-4(11-13-5)6(7,8)9/h2H,1H3,(H,10,12)
Definition date:	2020-01-02
Last modified:	2020-01-10
Release date:	2020-01-15
Identifier:	~{N}-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethanamide

NXH

NXH
Name:	1-propan-2-yl-3-pyridin-4-yl-urea
Formula:	C9 H13 N3 O
SMILES:	CC(C)NC(=O)Nc1ccncc1
InChi:	InChI=1S/C9H13N3O/c1-7(2)11-9(13)12-8-3-5-10-6-4-8/h3-7H,1-2H3,(H2,10,11,12,13)
Definition date:	2020-01-02
Last modified:	2020-01-10
Release date:	2020-01-15
Identifier:	1-propan-2-yl-3-pyridin-4-yl-urea

LUP

LUP
Name:	5-cyclopropyl-N-{1-[({trans-4-[(4,4,4-trifluorobutyl)amino]cyclohexyl}methyl)sulfonyl]piperidin-4-yl}-1,2-oxazole-3-carboxamide
Formula:	C23 H35 F3 N4 O4 S
SMILES:	C4C(NCCCC(F)(F)F)CCC(CS(N1CCC(CC1)NC(=O)c3cc(C2CC2)on3)(=O)=O)C4
InChi:	InChI=1S/C23H35F3N4O4S/c24-23(25,26)10-1-11-27-18-6-2-16(3-7-18)15-35(32,33)30-12-8-19(9-13-30)28-22(31)20-14-21(34-29-20)17-4-5-17/h14,16-19,27H,1-13,15H2,(H,28,31)/t16-,18-
Definition date:	2019-03-15
Last modified:	2020-01-10
Release date:	2020-01-15
Identifier:	5-cyclopropyl-N-{1-[({trans-4-[(4,4,4-trifluorobutyl)amino]cyclohexyl}methyl)sulfonyl]piperidin-4-yl}-1,2-oxazole-3-carboxamide

LVT

LVT
Name:	octa-anionic calix[4]arene
Formula:	C36 H32 O24 S4
SMILES:	OC(=O)COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5OCC(O)=O)[S](O)(=O)=O)c4OCC(O)=O)[S](O)(=O)=O)c3OCC(O)=O)[S](O)(=O)=O
InChi:	InChI=1S/C36H32O24S4/c37-29(38)13-57-33-17-1-18-6-26(62(48,49)50)8-20(34(18)58-14-30(39)40)3-22-10-28(64(54,55)56)12-24(36(22)60-16-32(43)44)4-23-11-27(63(51,52)53)9-21(35(23)59-15-31(41)42)2-19(33)7-25(5-17)61(45,46)47/h5-12H,1-4,13-16H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
Definition date:	2019-09-17
Last modified:	2020-01-10
Release date:	2020-01-15

O1S

O1S
Name:	6-(5-methyl-1H-pyrazol-4-yl)-2-[(pyrrolidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one
Formula:	C15 H17 N5 O S
SMILES:	n1c(c(cn1)c2sc4c(c2)N=C(CN3CCCC3)NC4=O)C
InChi:	InChI=1S/C15H17N5OS/c1-9-10(7-16-19-9)12-6-11-14(22-12)15(21)18-13(17-11)8-20-4-2-3-5-20/h6-7H,2-5,8H2,1H3,(H,16,19)(H,17,18,21)
Definition date:	2019-06-04
Last modified:	2020-01-10
Release date:	2020-01-15
Identifier:	6-(5-methyl-1H-pyrazol-4-yl)-2-[(pyrrolidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one

O1V

O1V
Name:	2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4(3H)-one
Formula:	C17 H19 N5 O S
SMILES:	n1c(c(cn1)c2sc3c(c2)N=C(NC3=O)C5CC4CCN5CC4)C
InChi:	InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1
Definition date:	2019-06-04
Last modified:	2020-01-10
Release date:	2020-01-15
Identifier:	2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4(3H)-one

O41

O41
Name:	5-cyclopropyl-N-[1-(methylsulfonyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
Formula:	C13 H19 N3 O4 S
SMILES:	C1N(CCC(C1)NC(=O)c3cc(C2CC2)on3)S(C)(=O)=O
InChi:	InChI=1S/C13H19N3O4S/c1-21(18,19)16-6-4-10(5-7-16)14-13(17)11-8-12(20-15-11)9-2-3-9/h8-10H,2-7H2,1H3,(H,14,17)
Definition date:	2019-06-07
Last modified:	2020-01-10
Release date:	2020-01-15
Identifier:	5-cyclopropyl-N-[1-(methylsulfonyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide

O6A

O6A
Name:	N-(1-{[4-(aminomethyl)phenyl]sulfonyl}piperidin-4-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide
Formula:	C19 H24 N4 O4 S
SMILES:	C2(CCN(S(c1ccc(CN)cc1)(=O)=O)CC2)NC(=O)c3cc(on3)C4CC4
InChi:	InChI=1S/C19H24N4O4S/c20-12-13-1-5-16(6-2-13)28(25,26)23-9-7-15(8-10-23)21-19(24)17-11-18(27-22-17)14-3-4-14/h1-2,5-6,11,14-15H,3-4,7-10,12,20H2,(H,21,24)
Definition date:	2019-06-12
Last modified:	2020-01-10
Release date:	2020-01-15
Identifier:	N-(1-{[4-(aminomethyl)phenyl]sulfonyl}piperidin-4-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide

P7F

P7F
Name:	(2~{R})-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid
Formula:	C28 H30 N2 O6
SMILES:	CC[CH](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c3oc4ccccc4n3)c1)C(O)=O
InChi:	InChI=1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)/t25-/m1/s1
Definition date:	2018-07-10
Last modified:	2020-01-10
Release date:	2020-01-15
Identifier:	(2~{R})-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid

PKG

PKG
Name:	(3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid
Formula:	C28 H28 N4 O3
SMILES:	c12CCN(Cc1cc(cc2)C(c4c(C)c3nnn(c3cc4)CC)CC(O)=O)C(=O)c5ccccc5
InChi:	InChI=1S/C28H28N4O3/c1-3-32-25-12-11-23(18(2)27(25)29-30-32)24(16-26(33)34)21-10-9-19-13-14-31(17-22(19)15-21)28(35)20-7-5-4-6-8-20/h4-12,15,24H,3,13-14,16-17H2,1-2H3,(H,33,34)/t24-/m0/s1
Definition date:	2019-08-12
Last modified:	2020-01-10
Release date:	2020-01-15
Identifier:	(3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid

HS4

HS4
Name:	N-oxidanyl-2-[(4-phenylphenyl)sulfonylamino]ethanamide
Formula:	C14 H14 N2 O4 S
SMILES:	O=NC(=O)CNS(=O)(=O)c2ccc(c1ccccc1)cc2
InChi:	InChI=1S/C14H14N2O4S/c17-14(16-18)10-15-21(19,20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,15,18H,10H2,(H,16,17)
Definition date:	2008-11-04
Last modified:	2020-01-07
Identifier:	N~2~-(biphenyl-4-ylsulfonyl)-N-oxoglycinamide

SFH

SFH
Name:	5'-O-[(pyridine-3-carbonyl)sulfamoyl]adenosine
Formula:	C16 H17 N7 O7 S
SMILES:	C3(n1c2c(nc1)c(N)ncn2)OC(C(C3O)O)COS(NC(c4cnccc4)=O)(=O)=O
InChi:	InChI=1S/C16H17N7O7S/c17-13-10-14(20-6-19-13)23(7-21-10)16-12(25)11(24)9(30-16)5-29-31(27,28)22-15(26)8-2-1-3-18-4-8/h1-4,6-7,9,11-12,16,24-25H,5H2,(H,22,26)(H2,17,19,20)/t9-,11-,12-,16-/m1/s1
Definition date:	2019-10-09
Last modified:	2020-01-03
Release date:	2020-01-08
Identifier:	5'-O-[(pyridine-3-carbonyl)sulfamoyl]adenosine

FXH

FXH
Name:	1-[(dimethylamino)methyl]naphthalen-2-ol
Formula:	C13 H15 N O
SMILES:	CN(C)Cc1c(O)ccc2ccccc12
InChi:	InChI=1S/C13H15NO/c1-14(2)9-12-11-6-4-3-5-10(11)7-8-13(12)15/h3-8,15H,9H2,1-2H3
Definition date:	2018-08-13
Last modified:	2020-01-03
Release date:	2020-01-08
Identifier:	1-[(dimethylamino)methyl]naphthalen-2-ol

EGE

EGE
Name:	4-azanyl-2-oxidanyl-5-[(~{E})-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
Formula:	C18 H15 N5 O5 S
SMILES:	Nc1cc(O)c(cc1N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3)C(O)=O
InChi:	InChI=1S/C18H15N5O5S/c19-14-10-16(24)13(18(25)26)9-15(14)22-21-11-4-6-12(7-5-11)29(27,28)23-17-3-1-2-8-20-17/h1-10,24H,19H2,(H,20,23)(H,25,26)/b22-21+
Definition date:	2018-03-18
Last modified:	2020-01-03
Release date:	2020-01-08
Identifier:	4-azanyl-2-oxidanyl-5-[(~{E})-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid

EGH

EGH
Name:	(4~{R})-4-(5-bromanyl-2-fluoranyl-phenyl)-5,6,7-trimethoxy-3,4-dihydro-1~{H}-quinolin-2-one
Formula:	C18 H17 Br F N O4
SMILES:	COc1cc2NC(=O)C[CH](c3cc(Br)ccc3F)c2c(OC)c1OC
InChi:	InChI=1S/C18H17BrFNO4/c1-23-14-8-13-16(18(25-3)17(14)24-2)11(7-15(22)21-13)10-6-9(19)4-5-12(10)20/h4-6,8,11H,7H2,1-3H3,(H,21,22)/t11-/m0/s1
Definition date:	2018-03-18
Last modified:	2020-01-03
Release date:	2020-01-08
Identifier:	(4~{R})-4-(5-bromanyl-2-fluoranyl-phenyl)-5,6,7-trimethoxy-3,4-dihydro-1~{H}-quinolin-2-one

EGN

EGN
Name:	4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]sulfanyl-1-ethyl-quinolin-2-one
Formula:	C23 H32 N3 O2 S
SMILES:	CCN1C(=O)C=C(SCC(=O)N2CC[NH+](CC2)C3CCCCC3)c4ccccc14
InChi:	InChI=1S/C23H31N3O2S/c1-2-26-20-11-7-6-10-19(20)21(16-22(26)27)29-17-23(28)25-14-12-24(13-15-25)18-8-4-3-5-9-18/h6-7,10-11,16,18H,2-5,8-9,12-15,17H2,1H3/p+1
Definition date:	2018-03-19
Last modified:	2020-01-03
Release date:	2020-01-08
Identifier:	4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]sulfanyl-1-ethyl-quinolin-2-one

KJH

KJH
Name:	1-methylidenenaphthalen-2-one
Formula:	C11 H8 O
SMILES:	C=C1C(=O)C=Cc2ccccc12
InChi:	InChI=1S/C11H8O/c1-8-10-5-3-2-4-9(10)6-7-11(8)12/h2-7H,1H2
Definition date:	2019-05-24
Last modified:	2020-01-03
Release date:	2020-01-08
Identifier:	1-methylidenenaphthalen-2-one

N2V

N2V
Name:	N-{(3S,8S)-3-{4-[(3,4-dichlorophenyl)methoxy]phenyl}-7-[(1S)-1-phenylpropyl]-2,3,6,7,8,9-hexahydro[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl}-4-(2,3-dimethylpyridin-4-yl)-L-phenylalanine
Formula:	C50 H47 Cl2 N3 O6
SMILES:	c2(ccc(OCc1cc(Cl)c(cc1)Cl)cc2)C7Oc6cc5CN(C(C(=O)NC(C(=O)O)Cc4ccc(c3c(c(C)ncc3)C)cc4)Cc5cc6OC7)C(c8ccccc8)CC
InChi:	InChI=1S/C50H47Cl2N3O6/c1-4-44(35-8-6-5-7-9-35)55-27-38-26-47-46(60-29-48(61-47)36-15-17-39(18-16-36)59-28-33-12-19-41(51)42(52)22-33)25-37(38)24-45(55)49(56)54-43(50(57)58)23-32-10-13-34(14-11-32)40-20-21-53-31(3)30(40)2/h5-22,25-26,43-45,48H,4,23-24,27-29H2,1-3H3,(H,54,56)(H,57,58)/t43-,44-,45-,48+/m0/s1
Definition date:	2019-05-01
Last modified:	2020-01-03
Release date:	2020-01-08
Identifier:	N-{(3S,8S)-3-{4-[(3,4-dichlorophenyl)methoxy]phenyl}-7-[(1S)-1-phenylpropyl]-2,3,6,7,8,9-hexahydro[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl}-4-(2,3-dimethylpyridin-4-yl)-L-phenylalanine

LMY

LMY
Name:	~{N}-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]methanamide
Formula:	C32 H35 F3 N8 O S
SMILES:	CNc1nc(NC2CCN(CC2)Cc3ccc4n(CC56CC(C5)(C6)NC=O)c(cc4c3C)C#N)c7cc(CC(F)(F)F)sc7n1
InChi:	InChI=1S/C32H35F3N8OS/c1-19-20(3-4-26-24(19)9-22(12-36)43(26)17-30-14-31(15-30,16-30)38-18-44)13-42-7-5-21(6-8-42)39-27-25-10-23(11-32(33,34)35)45-28(25)41-29(37-2)40-27/h3-4,9-10,18,21H,5-8,11,13-17H2,1-2H3,(H,38,44)(H2,37,39,40,41)/t30-,31+
Definition date:	2019-03-04
Last modified:	2020-01-03
Release date:	2020-01-08
Identifier:	~{N}-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]methanamide

QJ1

QJ1
Name:	methyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
Formula:	C11 H15 N O2 S2
SMILES:	c1(sccc1)C2CCN(C(OC)=O)CCS2
InChi:	InChI=1S/C11H15NO2S2/c1-14-11(13)12-5-4-10(16-8-6-12)9-3-2-7-15-9/h2-3,7,10H,4-6,8H2,1H3/t10-/m0/s1
Definition date:	2019-11-04
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	methyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate

QJA

QJA
Name:	1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one
Formula:	C11 H13 N O S2
SMILES:	CC(N1C=CSC(CC1)c2sccc2)=O
InChi:	InChI=1S/C11H13NOS2/c1-9(13)12-5-4-11(15-8-6-12)10-3-2-7-14-10/h2-3,6-8,11H,4-5H2,1H3/t11-/m0/s1
Definition date:	2019-11-04
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one

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