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H6R

H6R
Name:	(2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide
Formula:	C21 H23 N3 O4
SMILES:	O=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC#C)NC(=O)C=Cc2ccccc2
InChi:	InChI=1S/C21H23N3O4/c1-2-6-18(24-19(26)10-9-15-7-4-3-5-8-15)21(28)23-17(14-25)13-16-11-12-22-20(16)27/h1,3-5,7-10,14,16-18H,6,11-13H2,(H,22,27)(H,23,28)(H,24,26)/b10-9+/t16-,17-,18-/m0/s1
Definition date:	2020-11-19
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	(2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide

7IH

7IH
Name:	N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide
Formula:	C18 H21 N5 O2
SMILES:	CC(C)C1CNC(=O)c2cc(nn12)c1ccnc(NC(=O)C2CC2)c1
InChi:	InChI=1S/C18H21N5O2/c1-10(2)15-9-20-18(25)14-8-13(22-23(14)15)12-5-6-19-16(7-12)21-17(24)11-3-4-11/h5-8,10-11,15H,3-4,9H2,1-2H3,(H,20,25)(H,19,21,24)/t15-/m0/s1
Definition date:	2021-08-12
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide

7IK

7IK
Name:	(7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
Formula:	C14 H22 N4 O2
SMILES:	CC(C)C1CNC(=O)c2cc(nn21)N1CCOCC1C
InChi:	InChI=1S/C14H22N4O2/c1-9(2)12-7-15-14(19)11-6-13(16-18(11)12)17-4-5-20-8-10(17)3/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,15,19)/t10-,12+/m1/s1
Definition date:	2021-08-12
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	(7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one

ZL1

ZL1
Name:	N-[4-({2-[(cyclopropanecarbonyl)amino]pyridin-4-yl}oxy)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
Formula:	C27 H20 F2 N4 O4
SMILES:	O=C(Nc1nccc(c1)Oc1ccc(cc1F)NC(=O)C1=CC=CN(c2ccc(F)cc2)C1=O)C1CC1
InChi:	InChI=1S/C27H20F2N4O4/c28-17-5-8-19(9-6-17)33-13-1-2-21(27(33)36)26(35)31-18-7-10-23(22(29)14-18)37-20-11-12-30-24(15-20)32-25(34)16-3-4-16/h1-2,5-16H,3-4H2,(H,31,35)(H,30,32,34)
Definition date:	2021-05-03
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	N-[4-({2-[(cyclopropanecarbonyl)amino]pyridin-4-yl}oxy)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

5UI

5UI
Name:	1-[6-(3-propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Formula:	C19 H16 F3 N3 O3
SMILES:	CC(C)Oc1cccc(c1)c2cccc(n2)n3ncc(C(O)=O)c3C(F)(F)F
InChi:	InChI=1S/C19H16F3N3O3/c1-11(2)28-13-6-3-5-12(9-13)15-7-4-8-16(24-15)25-17(19(20,21)22)14(10-23-25)18(26)27/h3-11H,1-2H3,(H,26,27)
Definition date:	2021-07-14
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	1-[6-(3-propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

H7U

H7U
Name:	2-methoxy-9-(piperidin-4-ylmethylsulfanyl)-7-propan-2-yloxy-acridine
Formula:	C23 H28 N2 O2 S
SMILES:	COc1ccc2nc3ccc(OC(C)C)cc3c(SCC4CCNCC4)c2c1
InChi:	InChI=1S/C23H28N2O2S/c1-15(2)27-18-5-7-22-20(13-18)23(28-14-16-8-10-24-11-9-16)19-12-17(26-3)4-6-21(19)25-22/h4-7,12-13,15-16,24H,8-11,14H2,1-3H3
Definition date:	2020-11-24
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	2-methoxy-9-(piperidin-4-ylmethylsulfanyl)-7-propan-2-yloxy-acridine

7QE

7QE
Name:	(2Z)-3,3,3-trifluoro-2-(hydroxyimino)propanoic acid
Formula:	C3 H2 F3 N O3
SMILES:	FC(F)(F)C(=NO)/C(O)=O
InChi:	InChI=1S/C3H2F3NO3/c4-3(5,6)1(7-10)2(8)9/h10H,(H,8,9)/b7-1-
Definition date:	2021-08-17
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	(2Z)-3,3,3-trifluoro-2-(hydroxyimino)propanoic acid

7QH

7QH
Name:	(2E)-2-(2-carbamoylhydrazinylidene)-3,3,3-trifluoropropanoic acid
Formula:	C4 H4 F3 N3 O3
SMILES:	O=C(N)NN=C(/C(=O)O)C(F)(F)F
InChi:	InChI=1S/C4H4F3N3O3/c5-4(6,7)1(2(11)12)9-10-3(8)13/h(H,11,12)(H3,8,10,13)/b9-1+
Definition date:	2021-08-26
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	(2E)-2-(2-carbamoylhydrazinylidene)-3,3,3-trifluoropropanoic acid

8IX

8IX
Name:	N-[(1r,3R,5S,7R)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decane-1-carbonyl]-D-phenylalanine
Formula:	C22 H29 N O3
SMILES:	O=C(O)C(Cc1ccccc1)NC(=O)C12CC3(C)CC(CC(C)(C1)C3)C2
InChi:	InChI=1S/C22H29NO3/c1-20-9-16-10-21(2,12-20)14-22(11-16,13-20)19(26)23-17(18(24)25)8-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,23,26)(H,24,25)/t16-,17-,20+,21-,22-/m1/s1
Definition date:	2021-09-20
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	N-[(1r,3R,5S,7R)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decane-1-carbonyl]-D-phenylalanine

XRD

XRD
Name:	Clobetasol propionate
Formula:	C25 H32 Cl F O5
SMILES:	C1=CC(C=C3C1(C)C2(C(CC4(C(C2CC3)CC(C4(OC(CC)=O)C(CCl)=O)C)C)O)F)=O
InChi:	InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1
Synonyms:	(8alpha,11beta,14beta,16alpha,17alpha)-21-chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate
Definition date:	2021-01-07
Last modified:	2021-11-08
Release date:	2021-10-27
Identifier:	(8alpha,11beta,14beta,16alpha,17alpha)-21-chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate

WVA

WVA
Name:	1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one
Formula:	C23 H22 F4 N4 O
SMILES:	C(n2c(nc1cc(CN)ccc12)CN5C(C3(CC3)c4ccc(F)cc45)=O)CCC(F)(F)F
InChi:	InChI=1S/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2
Synonyms:	Sisunatovir
Definition date:	2020-11-17
Last modified:	2021-11-08
Release date:	2021-04-21
Identifier:	1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one

TUH

TUH
Name:	5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
Formula:	C20 H20 N4 O3
SMILES:	O=C1N(C(=NN1)c2c(O)cc(O)c(c2)C(C)C)c4cc3ccn(c3cc4)C
InChi:	InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
Synonyms:	Ganetespib
Definition date:	2011-10-07
Last modified:	2021-11-08
Release date:	2012-09-14
Identifier:	5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

WCM

WCM
Name:	(2S)-2-amino-3-(biphenyl-4-yl)-N-methyl-N-[(2S)-1-oxopropan-2-yl]propanamide (non-preferred name)
Formula:	C19 H22 N2 O3
SMILES:	C(C(Cc2ccc(c1ccccc1)cc2)N)(N(C(C)C(O)=O)C)=O
InChi:	InChI=1S/C19H22N2O3/c1-13(19(23)24)21(2)18(22)17(20)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17H,12,20H2,1-2H3,(H,23,24)/t13-,17-/m0/s1
Definition date:	2020-10-13
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	(2S)-2-{[(2S)-2-amino-3-(biphenyl-4-yl)propanoyl](methyl)amino}propanoic acid (non-preferred name)

1I3

1I3
Name:	3-[4-(5-chloropyridin-3-yl)-2-[(2S)-1-methoxypropan-2-yl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
Formula:	C26 H31 Cl N6 O3
SMILES:	CC(COC)c1nc2cc(nc(c2n1C(C)C1CCC(C)CC1)c1cc(Cl)cnc1)C=1NC(=O)ON=1
InChi:	InChI=1S/C26H31ClN6O3/c1-14-5-7-17(8-6-14)16(3)33-23-20(30-25(33)15(2)13-35-4)10-21(24-31-26(34)36-32-24)29-22(23)18-9-19(27)12-28-11-18/h9-12,14-17H,5-8,13H2,1-4H3,(H,31,32,34)/t14-,15-,16-,17-/m1/s1
Definition date:	2021-06-22
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	3-[4-(5-chloropyridin-3-yl)-2-[(2S)-1-methoxypropan-2-yl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one

4W8

4W8
Name:	(1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C32 H35 N5 O5 S
SMILES:	COc1cccc2[NH]c(cc12)C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3ccccc3s1)C2(C)C
InChi:	InChI=1S/C32H35N5O5S/c1-32(2)18-15-37(31(41)22-14-17-19(34-22)8-6-9-23(17)42-3)26(25(18)32)29(40)35-21(13-16-11-12-33-28(16)39)27(38)30-36-20-7-4-5-10-24(20)43-30/h4-10,14,16,18,21,25-27,34,38H,11-13,15H2,1-3H3,(H,33,39)(H,35,40)/t16-,18-,21-,25-,26-,27-/m0/s1
Definition date:	2021-07-15
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	(1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

4YG

4YG
Name:	(1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(methanesulfonyl)-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C28 H39 N5 O6 S2
SMILES:	CC(C)C(NS(C)(=O)=O)C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3ccccc3s1)C2(C)C
InChi:	InChI=1S/C28H39N5O6S2/c1-14(2)21(32-41(5,38)39)27(37)33-13-16-20(28(16,3)4)22(33)25(36)30-18(12-15-10-11-29-24(15)35)23(34)26-31-17-8-6-7-9-19(17)40-26/h6-9,14-16,18,20-23,32,34H,10-13H2,1-5H3,(H,29,35)(H,30,36)/t15-,16-,18-,20-,21-,22-,23-/m0/s1
Definition date:	2021-07-15
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	(1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(methanesulfonyl)-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

UED

UED
Name:	N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Formula:	C21 H31 N3 O5
SMILES:	C(OC(=O)NC(C(NC(CO)CC1C(NCC1)=O)=O)CC(C)C)c2ccccc2
InChi:	InChI=1S/C21H31N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,14,16-18,25H,8-13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1
Synonyms:	GC373 bound form, GC376 bound form
Definition date:	2020-05-11
Last modified:	2021-11-02
Release date:	2020-05-20
Identifier:	N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide

1I8

1I8
Name:	(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Formula:	C33 H41 Cl N6 O2
SMILES:	Clc1ccc(C[CH](NC(=O)[CH]2Cc3ccccc3CN2)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6)cc1
InChi:	InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29-,30-/m1/s1
Definition date:	2021-06-23
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	(3~{R})-~{N}-[(2~{R})-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

6IX

6IX
Name:	(2~{S})-~{N}-[(2~{S})-1-(~{tert}-butylamino)-1-oxidanylidene-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-~{tert}-butylphenyl)methyl-methyl-amino]-4-methyl-pentanamide
Formula:	C38 H53 N3 O3
SMILES:	CC(C)C[CH](N(C)Cc1ccc(cc1)C(C)(C)C)C(=O)N[CH](Cc2ccc(OCc3ccccc3)cc2)C(=O)NC(C)(C)C
InChi:	InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42)/t33-,34-/m0/s1
Definition date:	2021-09-21
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	(2~{S})-~{N}-[(2~{S})-1-(~{tert}-butylamino)-1-oxidanylidene-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-~{tert}-butylphenyl)methyl-methyl-amino]-4-methyl-pentanamide

RR5

RR5
Name:	(2~{S})-2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid
Formula:	C19 H24 Cl2 N2 O5 S
SMILES:	CC[CH]1CN([CH](C)C(O)=O)C(=O)[CH]2CCC[CH]1N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3
InChi:	InChI=1S/C19H24Cl2N2O5S/c1-3-12-10-22(11(2)19(25)26)18(24)17-6-4-5-16(12)23(17)29(27,28)15-8-13(20)7-14(21)9-15/h7-9,11-12,16-17H,3-6,10H2,1-2H3,(H,25,26)/t11-,12-,16+,17-/m0/s1
Synonyms:	(2S)-2-((1S,5R,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)propanoic acid
Definition date:	2020-10-20
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	(2~{S})-2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid

XES

XES
Name:	{(1R,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}propanedioic acid
Formula:	C16 H16 N4 O5
SMILES:	C(C1CCCC1C(C(O)=O)C(O)=O)(c2ccc(cc2)c3nnnn3)=O
InChi:	InChI=1S/C16H16N4O5/c21-13(8-4-6-9(7-5-8)14-17-19-20-18-14)11-3-1-2-10(11)12(15(22)23)16(24)25/h4-7,10-12H,1-3H2,(H,22,23)(H,24,25)(H,17,18,19,20)/t10-,11-/m1/s1
Definition date:	2020-12-15
Last modified:	2021-10-22
Release date:	2021-10-27
Identifier:	{(1R,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}propanedioic acid

8MI

8MI
Name:	N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-ARGININE-N-PHENYLAMIDE
Formula:	C25 H35 N6 O4
SMILES:	O=C(Nc1ccccc1)C(CCCNC(=[NH2+])N)NC(=O)C(CCc1ccccc1)NC(C)C(=O)O
InChi:	InChI=1S/C25H34N6O4/c1-17(24(34)35)29-21(15-14-18-9-4-2-5-10-18)23(33)31-20(13-8-16-28-25(26)27)22(32)30-19-11-6-3-7-12-19/h2-7,9-12,17,20-21,29H,8,13-16H2,1H3,(H,30,32)(H,31,33)(H,34,35)(H4,26,27,28)/p+1/t17-,20+,21+/m1/s1
Definition date:	2021-09-22
Last modified:	2021-10-22
Release date:	2021-09-29
Identifier:	amino{[(4S)-5-anilino-4-{[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanoyl]amino}-5-oxopentyl]amino}methaniminium

UEW

UEW
Name:	N-(((R)-1-(6-(benzylamino)pyrimidin-4-yl)-3-hydroxypiperidin-3-yl)methyl)-4-(((S)-1-isopropyl-2-azaspiro[3.3]heptan-2-yl)methyl)benzamide
Formula:	C34 H44 N6 O2
SMILES:	CC(C)[CH]1N(Cc2ccc(cc2)C(=O)NC[C]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4)CC16CCC6
InChi:	InChI=1S/C34H44N6O2/c1-25(2)31-33(14-6-15-33)22-40(31)20-27-10-12-28(13-11-27)32(41)36-21-34(42)16-7-17-39(23-34)30-18-29(37-24-38-30)35-19-26-8-4-3-5-9-26/h3-5,8-13,18,24-25,31,42H,6-7,14-17,19-23H2,1-2H3,(H,36,41)(H,35,37,38)/t31-,34+/m0/s1
Synonyms:	~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]-4-[[(3~{S})-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide
Definition date:	2021-02-11
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]-4-[[(3~{S})-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide

0AE

0AE
Name:	(3~{R})-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-3-[[[6-[[(3~{S})-3-propan-2-yl-2-azoniaspiro[3.3]heptan-2-yl]methyl]naphthalen-1-yl]amino]methyl]piperidin-3-ol
Formula:	C37 H47 N6 O
SMILES:	CC(C)[CH]1[NH+](Cc2ccc3c(NC[C]4(O)CCCN(C4)c5cc(NCc6ccccc6)ncn5)cccc3c2)CC17CCC7
InChi:	InChI=1S/C37H46N6O/c1-27(2)35-36(15-7-16-36)24-43(35)22-29-13-14-31-30(19-29)11-6-12-32(31)39-23-37(44)17-8-18-42(25-37)34-20-33(40-26-41-34)38-21-28-9-4-3-5-10-28/h3-6,9-14,19-20,26-27,35,39,44H,7-8,15-18,21-25H2,1-2H3,(H,38,40,41)/p+1/t35-,37+/m0/s1
Definition date:	2021-06-03
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	(3~{R})-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-3-[[[6-[[(3~{S})-3-propan-2-yl-2-azoniaspiro[3.3]heptan-2-yl]methyl]naphthalen-1-yl]amino]methyl]piperidin-3-ol

0BA

0BA
Name:	2-oxidanyl-N-[[(3R)-3-oxidanyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]-4-[[(3S)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide
Formula:	C29 H38 N6 O3
SMILES:	CC(C)[CH]1N(Cc2ccc(c(O)c2)C(=O)NC[C]3(O)CCCN(C3)c4ncnc5[nH]ccc45)CC16CCC6
InChi:	InChI=1S/C29H38N6O3/c1-19(2)24-28(8-3-9-28)16-35(24)14-20-5-6-21(23(36)13-20)27(37)31-15-29(38)10-4-12-34(17-29)26-22-7-11-30-25(22)32-18-33-26/h5-7,11,13,18-19,24,36,38H,3-4,8-10,12,14-17H2,1-2H3,(H,31,37)(H,30,32,33)/t24-,29+/m0/s1
Definition date:	2021-06-03
Last modified:	2021-10-15
Release date:	2021-10-20
Identifier:	2-oxidanyl-~{N}-[[(3~{R})-3-oxidanyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]-4-[[(3~{S})-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide

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