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S5A

S5A
Name:	3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
Formula:	C15 H14 O3
SMILES:	OC(=O)CCc1ccc(cc1)c2ccc(O)cc2
InChi:	InChI=1S/C15H14O3/c16-14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15(17)18/h1-2,4-9,16H,3,10H2,(H,17,18)
Definition date:	2020-03-04
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	3-[4-(4-hydroxyphenyl)phenyl]propanoic acid

S7A

S7A
Name:	3,3,3-tris(fluoranyl)-1-piperazin-1-yl-propan-1-one
Formula:	C7 H11 F3 N2 O
SMILES:	FC(F)(F)CC(=O)N1CCNCC1
InChi:	InChI=1S/C7H11F3N2O/c8-7(9,10)5-6(13)12-3-1-11-2-4-12/h11H,1-5H2
Definition date:	2020-03-05
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	3,3,3-tris(fluoranyl)-1-piperazin-1-yl-propan-1-one

S8V

S8V
Name:	~{N}-[[(3~{S})-oxolan-3-yl]methyl]cyclopropanamine
Formula:	C8 H15 N O
SMILES:	C1C[CH](CNC2CC2)CO1
InChi:	InChI=1S/C8H15NO/c1-2-8(1)9-5-7-3-4-10-6-7/h7-9H,1-6H2/t7-/m0/s1
Definition date:	2020-03-05
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	~{N}-[[(3~{S})-oxolan-3-yl]methyl]cyclopropanamine

S9V

S9V
Name:	1-(4-chlorophenyl)-3-(2-methyl-1-oxidanyl-propan-2-yl)urea
Formula:	C11 H15 Cl N2 O2
SMILES:	CC(C)(CO)NC(=O)Nc1ccc(Cl)cc1
InChi:	InChI=1S/C11H15ClN2O2/c1-11(2,7-15)14-10(16)13-9-5-3-8(12)4-6-9/h3-6,15H,7H2,1-2H3,(H2,13,14,16)
Definition date:	2020-03-06
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	1-(4-chlorophenyl)-3-(2-methyl-1-oxidanyl-propan-2-yl)urea

T91

T91
Name:	N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide
Formula:	C14 H19 N3 O
SMILES:	n1c(CCNC(C(C)(C)C)=O)nc2c1cccc2
InChi:	InChI=1S/C14H19N3O/c1-14(2,3)13(18)15-9-8-12-16-10-6-4-5-7-11(10)17-12/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17)
Definition date:	2020-03-16
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide

D5Y

D5Y
Name:	methyl 3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alaninate
Formula:	C8 H10 Br N3 O4
SMILES:	O=C1NC(C(=CN1CC(N)C(=O)OC)Br)=O
InChi:	InChI=1S/C8H10BrN3O4/c1-16-7(14)5(10)3-12-2-4(9)6(13)11-8(12)15/h2,5H,3,10H2,1H3,(H,11,13,15)/t5-/m0/s1
Definition date:	2017-10-20
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	methyl 3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alaninate

LSQ

LSQ
Name:	3-(3-chlorophenyl)propanoic acid
Formula:	C9 H9 Cl O2
SMILES:	OC(=O)CCc1cccc(Cl)c1
InChi:	InChI=1S/C9H9ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)
Definition date:	2019-09-03
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	3-(3-chlorophenyl)propanoic acid

M1R

M1R
Name:	1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
Formula:	C30 H38 N6 O2
SMILES:	c5(N2Cc3nc(nc(N1CCN(CC1)C(CC)=O)c3CC2)OCC4N(C)CCC4)cccc6c5cccc6
InChi:	InChI=1S/C30H38N6O2/c1-3-28(37)34-16-18-35(19-17-34)29-25-13-15-36(27-12-6-9-22-8-4-5-11-24(22)27)20-26(25)31-30(32-29)38-21-23-10-7-14-33(23)2/h4-6,8-9,11-12,23H,3,7,10,13-21H2,1-2H3/t23-/m0/s1
Definition date:	2019-10-31
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one

M1X

M1X
Name:	{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile
Formula:	C32 H37 Cl F N7 O2
SMILES:	n2c(N1CCN(C(C(C)F)=O)C(C1)CC#N)c4CCN(Cc4nc2OCC3N(C)CCC3)c5cccc6c5c(ccc6)Cl
InChi:	InChI=1S/C32H37ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,21,23-24H,5,8,11-12,14-20H2,1-2H3/t21-,23-,24-/m0/s1
Definition date:	2019-11-01
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile

MVV

MVV
Name:	(2R)-1-(alpha-D-glucopyranosyloxy)-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate
Formula:	C45 H84 O10
SMILES:	C1(C(CO)OC(OCC(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCC=[C@H]CCCCCCCC)C(C1O)O)O
InChi:	InChI=1S/C45H84O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38-39,42-46,49-51H,3-17,19,21-37H2,1-2H3/b20-18-/t38-,39+,42+,43-,44+,45-/m0/s1
Definition date:	2019-04-19
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	(2R)-1-(alpha-D-glucopyranosyloxy)-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate

QH4

QH4
Name:	{(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile
Formula:	C32 H39 N7 O2
SMILES:	C(C#N)C1CN(CCN1C(=O)CC)c2nc(nc3CN(CCc23)c4c5c(ccc4)cccc5)OCC6CCCN6C
InChi:	InChI=1S/C32H39N7O2/c1-3-30(40)39-19-18-38(20-24(39)13-15-33)31-27-14-17-37(29-12-6-9-23-8-4-5-11-26(23)29)21-28(27)34-32(35-31)41-22-25-10-7-16-36(25)2/h4-6,8-9,11-12,24-25H,3,7,10,13-14,16-22H2,1-2H3/t24-,25-/m0/s1
Definition date:	2019-11-01
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	{(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile

QP1

QP1
Name:	N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide
Formula:	C27 H28 F N5 O3 S
SMILES:	c1c(ccc(c1)F)c4c(c3cc(Nc2cc(ccc2OC)NC(CC)=O)ncc3)nc(SCCOC)n4
InChi:	InChI=1S/C27H28FN5O3S/c1-4-24(34)30-20-9-10-22(36-3)21(16-20)31-23-15-18(11-12-29-23)26-25(17-5-7-19(28)8-6-17)32-27(33-26)37-14-13-35-2/h5-12,15-16H,4,13-14H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)
Definition date:	2019-12-05
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide

QP7

QP7
Name:	3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]propan-1-ol
Formula:	C25 H21 F N4 O
SMILES:	c5(nc(c1ccc(cc1)F)c(c4c2c(nc(c2)c3ccccc3)ncc4)n5)CCCO
InChi:	InChI=1S/C25H21FN4O/c26-18-10-8-17(9-11-18)23-24(30-22(29-23)7-4-14-31)19-12-13-27-25-20(19)15-21(28-25)16-5-2-1-3-6-16/h1-3,5-6,8-13,15,31H,4,7,14H2,(H,27,28)(H,29,30)
Definition date:	2019-12-05
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]propan-1-ol

QQJ

QQJ
Name:	N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
Formula:	C25 H24 F N5 O2 S
SMILES:	c1(ccc(cc1)c4c(c3cc(Nc2c(ccc(c2)NC(=O)CC)OC)ncc3)nc(n4)SC)F
InChi:	InChI=1S/C25H24FN5O2S/c1-4-22(32)28-18-9-10-20(33-2)19(14-18)29-21-13-16(11-12-27-21)24-23(30-25(31-24)34-3)15-5-7-17(26)8-6-15/h5-14H,4H2,1-3H3,(H,27,29)(H,28,32)(H,30,31)
Definition date:	2019-12-09
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide

QQM

QQM
Name:	N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
Formula:	C27 H28 F N5 O3
SMILES:	c4c(ccc(c1nc(CCCO)nc1c2cc(ncc2)Nc3c(ccc(NC(CC)=O)c3)OC)c4)F
InChi:	InChI=1S/C27H28FN5O3/c1-3-25(35)30-20-10-11-22(36-2)21(16-20)31-24-15-18(12-13-29-24)27-26(17-6-8-19(28)9-7-17)32-23(33-27)5-4-14-34/h6-13,15-16,34H,3-5,14H2,1-2H3,(H,29,31)(H,30,35)(H,32,33)
Definition date:	2019-12-09
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide

C6O

C6O
Name:	6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
Formula:	C34 H39 Cl F N7 O2
SMILES:	CCC(=O)N1CCC[CH](C1)N2C(=O)C(=C(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c6cccc(F)c6Cl
InChi:	InChI=1S/C34H39ClFN7O2/c1-5-29(44)42-13-7-8-24(20-42)43-32-26(22(3)30(33(43)45)25-9-6-10-27(36)31(25)35)19-37-34(39-32)38-23-11-12-28(21(2)18-23)41-16-14-40(4)15-17-41/h6,9-12,18-19,24H,5,7-8,13-17,20H2,1-4H3,(H,37,38,39)/t24-/m0/s1
Definition date:	2019-04-11
Last modified:	2020-04-10
Release date:	2020-04-15
Identifier:	6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3~{S})-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one

T9J

T9J
Name:	Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide
Formula:	C14 H15 Br N2 O3
SMILES:	N(C(Cc1ccc(cc1)O)C(=O)NCC#CBr)C(C)=O
InChi:	InChI=1S/C14H15BrN2O3/c1-10(18)17-13(14(20)16-8-2-7-15)9-11-3-5-12(19)6-4-11/h3-6,13,19H,8-9H2,1H3,(H,16,20)(H,17,18)/t13-/m0/s1
Definition date:	2020-03-18
Last modified:	2020-04-10
Release date:	2020-04-15
Identifier:	Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide

O3Z

O3Z
Name:	(2~{R})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-propanoic acid
Formula:	C11 H17 N2 O8 P
SMILES:	Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CO)C(O)=O)c1O
InChi:	InChI=1S/C11H17N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2,9,13-15H,3-5H2,1H3,(H,16,17)(H2,18,19,20)/t9-/m1/s1
Definition date:	2020-01-28
Last modified:	2020-04-10
Release date:	2020-04-15
Identifier:	(2~{R})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-propanoic 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

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

TGH

TGH
Name:	6-{[(S)-carboxy(hydroxy)methyl]amino}-7-hydroxy-L-tryptophan
Formula:	C13 H15 N3 O6
SMILES:	NC(C(=O)O)Cc1cnc2c1ccc(c2O)NC(C(=O)O)O
InChi:	InChI=1S/C13H15N3O6/c14-7(12(19)20)3-5-4-15-9-6(5)1-2-8(10(9)17)16-11(18)13(21)22/h1-2,4,7,11,15-18H,3,14H2,(H,19,20)(H,21,22)/t7-,11-/m0/s1
Definition date:	2020-01-29
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	6-{[(S)-carboxy(hydroxy)methyl]amino}-7-hydroxy-L-tryptophan

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

96H

96H
Name:	Triisopropanolamine
Formula:	C9 H21 N O3
SMILES:	C[CH](O)CN(C[CH](C)O)C[CH](C)O
InChi:	InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3/t7-,8-,9-/m0/s1
Definition date:	2017-04-25
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(2~{S})-1-[bis[(2~{S})-2-oxidanylpropyl]amino]propan-2-ol

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

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

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