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IQH

IQH
Name:	2-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylic acid
Formula:	C12 H10 Cl N O2 S
SMILES:	O=C(O)c1csc(CCc2cc(Cl)ccc2)n1
InChi:	InChI=1S/C12H10ClNO2S/c13-9-3-1-2-8(6-9)4-5-11-14-10(7-17-11)12(15)16/h1-3,6-7H,4-5H2,(H,15,16)
Definition date:	2023-05-05
Last modified:	2023-06-09
Release date:	2023-06-14
Identifier:	2-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylic acid

IUT

IUT
Name:	(1s,4s)-4-(1-methyl-2-phenyl-1H-indol-3-yl)cyclohexane-1-carboxylic acid
Formula:	C22 H23 N O2
SMILES:	O=C(O)C1CCC(CC1)c1c2ccccc2n(C)c1c1ccccc1
InChi:	InChI=1S/C22H23NO2/c1-23-19-10-6-5-9-18(19)20(21(23)16-7-3-2-4-8-16)15-11-13-17(14-12-15)22(24)25/h2-10,15,17H,11-14H2,1H3,(H,24,25)/t15-,17+
Definition date:	2023-05-05
Last modified:	2023-06-09
Release date:	2023-06-14
Identifier:	(1s,4s)-4-(1-methyl-2-phenyl-1H-indol-3-yl)cyclohexane-1-carboxylic acid

IWI

IWI
Name:	2-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid
Formula:	C11 H8 Cl N O2 S
SMILES:	O=C(O)c1csc(Cc2cc(Cl)ccc2)n1
InChi:	InChI=1S/C11H8ClNO2S/c12-8-3-1-2-7(4-8)5-10-13-9(6-16-10)11(14)15/h1-4,6H,5H2,(H,14,15)
Definition date:	2023-05-05
Last modified:	2023-06-09
Release date:	2023-06-14
Identifier:	2-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid

IZ7

IZ7
Name:	(4E)-6-(5-methoxy-3,6,7-trimethyl-1,2-benzoxazol-4-yl)-4-methylhex-4-enoic acid
Formula:	C18 H23 N O4
SMILES:	O=C(O)CCC(C)=CCc1c(OC)c(C)c(C)c2onc(C)c12
InChi:	InChI=1S/C18H23NO4/c1-10(7-9-15(20)21)6-8-14-16-13(4)19-23-18(16)12(3)11(2)17(14)22-5/h6H,7-9H2,1-5H3,(H,20,21)/b10-6+
Definition date:	2023-05-05
Last modified:	2023-06-09
Release date:	2023-06-14
Identifier:	(4E)-6-(5-methoxy-3,6,7-trimethyl-1,2-benzoxazol-4-yl)-4-methylhex-4-enoic acid

64X

64X
Name:	5-bromo-L-tryptophan
Formula:	C11 H11 Br N2 O2
SMILES:	N[CH](Cc1c[nH]c2ccc(Br)cc12)C(O)=O
InChi:	InChI=1S/C11H11BrN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1
Definition date:	2023-01-12
Last modified:	2023-06-09
Release date:	2023-06-14
Identifier:	(2~{S})-2-azanyl-3-(5-bromanyl-1~{H}-indol-3-yl)propanoic acid

87B

87B
Name:	N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)benzenesulfonamide
Formula:	C17 H17 N3 O2 S
SMILES:	O=[S](=O)(Nc1ccc2[nH]c(nc2c1)C3CCC3)c4ccccc4
InChi:	InChI=1S/C17H17N3O2S/c21-23(22,14-7-2-1-3-8-14)20-13-9-10-15-16(11-13)19-17(18-15)12-5-4-6-12/h1-3,7-12,20H,4-6H2,(H,18,19)
Definition date:	2021-10-05
Last modified:	2023-06-09
Release date:	2023-06-14
Identifier:	~{N}-(2-cyclobutyl-1~{H}-benzimidazol-5-yl)benzenesulfonamide

J29

J29
Name:	2-[2-[[2-methyl-5-[6-(4-methylpiperazin-1-yl)sulfonylpyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine
Formula:	C27 H33 N9 O2 S2
SMILES:	CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(nc4)[S](=O)(=O)N5CCN(C)CC5
InChi:	InChI=1S/C27H33N9O2S2/c1-4-9-36(27-31-21(17-39-27)26-32-23(28)15-24(29)33-26)22-14-19(6-5-18(22)2)20-7-8-25(30-16-20)40(37,38)35-12-10-34(3)11-13-35/h5-8,14-17H,4,9-13H2,1-3H3,(H4,28,29,32,33)
Definition date:	2022-04-25
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	2-[2-[[2-methyl-5-[6-(4-methylpiperazin-1-yl)sulfonylpyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine

U38

U38
Name:	Estradiol-17beta-glucuronide
Formula:	C24 H32 O8
SMILES:	C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O[CH]5O[CH]([CH](O)[CH](O)[CH]5O)C(O)=O
InChi:	InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
Definition date:	2023-05-12
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-3-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

YWI

YWI
Name:	5'-O-[(R)-(3-{[(1M)-3'-bromo[1,1'-biphenyl]-3-carbonyl]amino}propoxy)(hydroxy)phosphoryl]-2'-deoxyguanosine
Formula:	C26 H28 Br N6 O8 P
SMILES:	Brc1cccc(c1)c1cccc(c1)C(=O)NCCCOP(=O)(O)OCC1OC(CC1O)n1cnc2c1N=C(N)NC2=O
InChi:	InChI=1S/C26H28BrN6O8P/c27-18-7-2-5-16(11-18)15-4-1-6-17(10-15)24(35)29-8-3-9-39-42(37,38)40-13-20-19(34)12-21(41-20)33-14-30-22-23(33)31-26(28)32-25(22)36/h1-2,4-7,10-11,14,19-21,34H,3,8-9,12-13H2,(H,29,35)(H,37,38)(H3,28,31,32,36)/t19-,20+,21+/m0/s1
Definition date:	2023-03-01
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	5'-O-[(R)-(3-{[(1M)-3'-bromo[1,1'-biphenyl]-3-carbonyl]amino}propoxy)(hydroxy)phosphoryl]-2'-deoxyguanosine

OFU

OFU
Name:	(4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
Formula:	C23 H28 N7 O2 S
SMILES:	C[CH](Oc1ccnc(n1)c2noc(n2)[C]3(C)CCCc4sc(N)c(C#N)c34)[CH]5CCC[NH+]5C
InChi:	InChI=1S/C23H27N7O2S/c1-13(15-6-5-11-30(15)3)31-17-8-10-26-20(27-17)21-28-22(32-29-21)23(2)9-4-7-16-18(23)14(12-24)19(25)33-16/h8,10,13,15H,4-7,9,11,25H2,1-3H3/p+1/t13-,15-,23-/m0/s1
Definition date:	2022-09-06
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	(4~{S})-2-azanyl-4-methyl-4-[3-[4-[(1~{S})-1-[(2~{S})-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile

U5L

U5L
Name:	(2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
Formula:	C26 H32 O4
SMILES:	Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[CH](OC(C)(C)C)C(O)=O
InChi:	InChI=1S/C26H32O4/c1-15-8-11-20(17-9-10-17)23(22(15)24(25(27)28)30-26(3,4)5)19-12-13-21-18(16(19)2)7-6-14-29-21/h8,11-13,17,24H,6-7,9-10,14H2,1-5H3,(H,27,28)/t24-/m0/s1
Definition date:	2023-01-26
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	(2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

YZI

YZI
Name:	(3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
Formula:	C19 H27 Cl F N5 O2
SMILES:	O=C(N1CCN(C)CC1)N1CC(CC(CN)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChi:	InChI=1S/C19H27ClFN5O2/c1-24-4-6-25(7-5-24)19(28)26-11-13(10-22)8-14(12-26)18(27)23-15-2-3-16(20)17(21)9-15/h2-3,9,13-14H,4-8,10-12,22H2,1H3,(H,23,27)/t13-,14-/m0/s1
Definition date:	2023-03-06
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	(3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide

U5S

U5S
Name:	(2~{S})-2-[3-cyclopropyl-2-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid
Formula:	C25 H27 F O4
SMILES:	Cc1ccc(C2CC2)c(c3cc(F)c4OCCCc4c3C)c1[CH](OC5CC5)C(O)=O
InChi:	InChI=1S/C25H27FO4/c1-13-5-10-18(15-6-7-15)22(21(13)24(25(27)28)30-16-8-9-16)19-12-20(26)23-17(14(19)2)4-3-11-29-23/h5,10,12,15-16,24H,3-4,6-9,11H2,1-2H3,(H,27,28)/t24-/m0/s1
Definition date:	2023-01-26
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	(2~{S})-2-[3-cyclopropyl-2-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid

U60

U60
Name:	(2S)-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-cyclopropyloxy-ethanoic acid
Formula:	C25 H28 O4
SMILES:	Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[CH](OC5CC5)C(O)=O
InChi:	InChI=1S/C25H28O4/c1-14-5-10-20(16-6-7-16)23(22(14)24(25(26)27)29-17-8-9-17)19-11-12-21-18(15(19)2)4-3-13-28-21/h5,10-12,16-17,24H,3-4,6-9,13H2,1-2H3,(H,26,27)/t24-/m0/s1
Definition date:	2023-01-26
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	(2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-cyclopropyloxy-ethanoic acid

ZNF

ZNF
Name:	(3S)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide
Formula:	C20 H28 Cl F N4 O2
SMILES:	CC1CN(CC(C)N1C)C(=O)N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1
InChi:	InChI=1S/C20H28ClFN4O2/c1-13-10-26(11-14(2)24(13)3)20(28)25-8-4-5-15(12-25)19(27)23-16-6-7-17(21)18(22)9-16/h6-7,9,13-15H,4-5,8,10-12H2,1-3H3,(H,23,27)/t13-,14+,15-/m0/s1
Definition date:	2023-03-17
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	(3S)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide

VSU

VSU
Name:	tris-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(V)3O7
Formula:	C24 H30 N3 O13 V3
SMILES:	O.CCC1=C2O[V+5]3(=O)(O[V+5]4(=O)O[V+5]5(=O)(OC6=C(CC)N(C)C=CC6=[O-]5)(O3)[O]4=C7C=C[N+](C)C(=C7[O-])CC)[O-]=C2C=CN1C
InChi:	InChI=1S/3C8H11NO2.H2O.6O.3V/c3*1-3-6-8(11)7(10)4-5-9(6)2
Definition date:	2023-03-31
Last modified:	2023-06-02
Release date:	2023-06-07

J5U

J5U
Name:	2-[2-[[2-methyl-5-[6-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine
Formula:	C29 H37 N9 S
SMILES:	CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(CCN5CCN(C)CC5)nc4
InChi:	InChI=1S/C29H37N9S/c1-4-10-38(29-33-24(19-39-29)28-34-26(30)17-27(31)35-28)25-16-21(6-5-20(25)2)22-7-8-23(32-18-22)9-11-37-14-12-36(3)13-15-37/h5-8,16-19H,4,9-15H2,1-3H3,(H4,30,31,34,35)
Definition date:	2022-04-25
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	2-[2-[[2-methyl-5-[6-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine

Z1I

Z1I
Name:	(3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide
Formula:	C21 H31 Cl F N5 O2
SMILES:	CC1CN(CC(C)N1C)C(=O)N1CC(CC(CN)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChi:	InChI=1S/C21H31ClFN5O2/c1-13-9-27(10-14(2)26(13)3)21(30)28-11-15(8-24)6-16(12-28)20(29)25-17-4-5-18(22)19(23)7-17/h4-5,7,13-16H,6,8-12,24H2,1-3H3,(H,25,29)/t13-,14+,15-,16-/m0/s1
Definition date:	2023-03-06
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	(3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide

Z1Z

Z1Z
Name:	(3S,5R)-N-(4-chloro-3-fluorophenyl)-1-(4-glycylpiperazine-1-carbonyl)-5-(hydroxymethyl)piperidine-3-carboxamide
Formula:	C20 H27 Cl F N5 O4
SMILES:	O=C(N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(=O)CN
InChi:	InChI=1S/C20H27ClFN5O4/c21-16-2-1-15(8-17(16)22)24-19(30)14-7-13(12-28)10-27(11-14)20(31)26-5-3-25(4-6-26)18(29)9-23/h1-2,8,13-14,28H,3-7,9-12,23H2,(H,24,30)/t13-,14+/m1/s1
Definition date:	2023-03-06
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	(3S,5R)-N-(4-chloro-3-fluorophenyl)-1-(4-glycylpiperazine-1-carbonyl)-5-(hydroxymethyl)piperidine-3-carboxamide

J6M

J6M
Name:	2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine
Formula:	C28 H34 N8 O2 S2
SMILES:	CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(cc4)[S](=O)(=O)N5CCN(C)CC5
InChi:	InChI=1S/C28H34N8O2S2/c1-4-11-36(28-31-23(18-39-28)27-32-25(29)17-26(30)33-27)24-16-21(6-5-19(24)2)20-7-9-22(10-8-20)40(37,38)35-14-12-34(3)13-15-35/h5-10,16-18H,4,11-15H2,1-3H3,(H4,29,30,32,33)
Definition date:	2022-04-25
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine

Z2O

Z2O
Name:	{4-[(3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(hydroxymethyl)piperidine-1-carbonyl]piperazin-1-yl}acetic acid
Formula:	C20 H26 Cl F N4 O5
SMILES:	OC(=O)CN1CCN(CC1)C(=O)N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChi:	InChI=1S/C20H26ClFN4O5/c21-16-2-1-15(8-17(16)22)23-19(30)14-7-13(12-27)9-26(10-14)20(31)25-5-3-24(4-6-25)11-18(28)29/h1-2,8,13-14,27H,3-7,9-12H2,(H,23,30)(H,28,29)/t13-,14+/m1/s1
Definition date:	2023-03-06
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	{4-[(3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(hydroxymethyl)piperidine-1-carbonyl]piperazin-1-yl}acetic acid

VTU

VTU
Name:	bis-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(IV)O2
Formula:	C16 H20 N2 O6 V
SMILES:	CCC1=C2O[V+4]3(=O)(=O)(OC4=C(CC)N(C)C=CC4=[O-]3)[O-]=C2C=CN1C
InChi:	InChI=1S/2C8H11NO2.2O.V/c2*1-3-6-8(11)7(10)4-5-9(6)2
Synonyms:	2,2'-diethyl-3,3'-dimethyl-8,8'-spirobi[7$l^{3},9-dioxa-3-aza-8$l^{8}-vanadabicyclo[4.3.0]nona-1,4,6-triene] 8,8-dioxide
Definition date:	2023-03-31
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	2,2'-diethyl-3,3'-dimethyl-8,8'-spirobi[7$l^{3},9-dioxa-3-aza-8$l^{8}-vanadabicyclo[4.3.0]nona-1,4,6-triene] 8,8-dioxide

VTZ

VTZ
Name:	1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)V(IV)O4
Formula:	C8 H10 N O6 V
SMILES:	CCC1=C2O[V+4]([O-])([O-])([O-])(=O)[O-]=C2C=CN1C
InChi:	InChI=1S/C8H11NO2.4O.V/c1-3-6-8(11)7(10)4-5-9(6)2
Definition date:	2023-03-31
Last modified:	2023-06-02
Release date:	2023-06-07

Z3F

Z3F
Name:	(3S)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
Formula:	C18 H24 Cl F N4 O2
SMILES:	O=C(N1CCN(C)CC1)N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1
InChi:	InChI=1S/C18H24ClFN4O2/c1-22-7-9-23(10-8-22)18(26)24-6-2-3-13(12-24)17(25)21-14-4-5-15(19)16(20)11-14/h4-5,11,13H,2-3,6-10,12H2,1H3,(H,21,25)/t13-/m0/s1
Definition date:	2023-03-06
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	(3S)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide

VU6

VU6
Name:	(7~{S})-2'-azanyl-3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{H}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{H}-1-benzothiophene]-3'-carbonitrile
Formula:	C24 H27 N7 O S
SMILES:	C[CH]1CNCCN1c2nccc(n2)c3noc4c3CCC[C]45CCCc6sc(N)c(C#N)c56
InChi:	InChI=1S/C24H27N7OS/c1-14-13-27-10-11-31(14)23-28-9-6-17(29-23)20-15-4-2-7-24(21(15)32-30-20)8-3-5-18-19(24)16(12-25)22(26)33-18/h6,9,14,27H,2-5,7-8,10-11,13,26H2,1H3/t14-,24-/m0/s1
Definition date:	2023-04-04
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	(7~{S})-2'-azanyl-3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{H}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{H}-1-benzothiophene]-3'-carbonitrile

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