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7H8

7H8
Name:	1-[[(2~{R},5~{R})-1-[2-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-4-ium-2-yl]methyl]pyrrolidin-2-one
Formula:	C28 H38 N5 O2
SMILES:	C[CH]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[CH](C[NH2+]1)CN5CCCC5=O
InChi:	InChI=1S/C28H37N5O2/c1-20-16-32(23(15-29-20)17-31-11-7-10-25(31)34)18-26(35)33-19-28(2,3)27-24(33)13-22(14-30-27)12-21-8-5-4-6-9-21/h4-6,8-9,13-14,20,23,29H,7,10-12,15-19H2,1-3H3/p+1/t20-,23-/m1/s1
Definition date:	2016-10-25
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	1-[[(2~{R},5~{R})-1-[2-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-4-ium-2-yl]methyl]pyrrolidin-2-one

7H9

7H9
Name:	1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone
Formula:	C29 H41 F N5 O2
SMILES:	C[CH]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[CH](C[NH2+]1)CN5CCOC[CH]5C
InChi:	InChI=1S/C29H40FN5O2/c1-20-15-34(25(14-31-20)16-33-9-10-37-18-21(33)2)17-27(36)35-19-29(3,4)28-26(35)12-23(13-32-28)11-22-5-7-24(30)8-6-22/h5-8,12-13,20-21,25,31H,9-11,14-19H2,1-4H3/p+1/t20-,21-,25-/m1/s1
Definition date:	2016-10-25
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone

7Z6

7Z6
Name:	5-[[5-chloranyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one
Formula:	C18 H15 Cl N6 O
SMILES:	Clc1cnc(NCc2cccnc2)nc1Nc3ccc4NC(=O)Cc4c3
InChi:	InChI=1S/C18H15ClN6O/c19-14-10-22-18(21-9-11-2-1-5-20-8-11)25-17(14)23-13-3-4-15-12(6-13)7-16(26)24-15/h1-6,8,10H,7,9H2,(H,24,26)(H2,21,22,23,25)
Definition date:	2017-02-22
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	5-[[5-chloranyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one

7ZF

7ZF
Name:	N-phenyl-1,3,5-triazine-2,4-diamine
Formula:	C9 H9 N5
SMILES:	Nc1ncnc(Nc2ccccc2)n1
InChi:	InChI=1S/C9H9N5/c10-8-11-6-12-9(14-8)13-7-4-2-1-3-5-7/h1-6H,(H3,10,11,12,13,14)
Definition date:	2017-02-23
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	~{N}2-phenyl-1,3,5-triazine-2,4-diamine

7ZL

7ZL
Name:	5-chloro-N4-phenylpyrimidine-2,4-diamine
Formula:	C10 H9 Cl N4
SMILES:	Nc1ncc(Cl)c(Nc2ccccc2)n1
InChi:	InChI=1S/C10H9ClN4/c11-8-6-13-10(12)15-9(8)14-7-4-2-1-3-5-7/h1-6H,(H3,12,13,14,15)
Definition date:	2017-02-23
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	5-chloranyl-~{N}4-phenyl-pyrimidine-2,4-diamine

7ZO

7ZO
Name:	5-[(5-chloranylpyrimidin-4-yl)amino]-1,3-dihydroindol-2-one
Formula:	C12 H9 Cl N4 O
SMILES:	Clc1cncnc1Nc2ccc3NC(=O)Cc3c2
InChi:	InChI=1S/C12H9ClN4O/c13-9-5-14-6-15-12(9)16-8-1-2-10-7(3-8)4-11(18)17-10/h1-3,5-6H,4H2,(H,17,18)(H,14,15,16)
Definition date:	2017-02-23
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	5-[(5-chloranylpyrimidin-4-yl)amino]-1,3-dihydroindol-2-one

836

836
Name:	N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide
Formula:	C26 H24 F3 N7 O3
SMILES:	Cn1nccc1c2nnc(N3CCC(CC3)N(C)C(=O)c4ccc(cc4C(F)(F)F)[N+]([O-])=O)c5ccccc25
InChi:	InChI=1S/C26H24F3N7O3/c1-33(25(37)20-8-7-17(36(38)39)15-21(20)26(27,28)29)16-10-13-35(14-11-16)24-19-6-4-3-5-18(19)23(31-32-24)22-9-12-30-34(22)2/h3-9,12,15-16H,10-11,13-14H2,1-2H3
Definition date:	2017-03-29
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	~{N}-methyl-~{N}-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide

86L

86L
Name:	(3-chloranyl-4-propan-2-yloxy-phenyl)methanamine
Formula:	C10 H14 Cl N O
SMILES:	CC(C)Oc1ccc(CN)cc1Cl
InChi:	InChI=1S/C10H14ClNO/c1-7(2)13-10-4-3-8(6-12)5-9(10)11/h3-5,7H,6,12H2,1-2H3
Definition date:	2016-12-14
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	(3-chloranyl-4-propan-2-yloxy-phenyl)methanamine

9JS

9JS
Name:	4-({5-[(3-hydroxy-4-methylphenyl)amino]-4-oxo-4H-1,2,6-thiadiazin-3-yl}amino)benzamide
Formula:	C17 H15 N5 O3 S
SMILES:	c1c(O)c(ccc1NC=3C(C(Nc2ccc(C(=O)N)cc2)=NSN=3)=O)C
InChi:	InChI=1S/C17H15N5O3S/c1-9-2-5-12(8-13(9)23)20-17-14(24)16(21-26-22-17)19-11-6-3-10(4-7-11)15(18)25/h2-8,23H,1H3,(H2,18,25)(H,19,21)(H,20,22)
Definition date:	2017-05-16
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	4-({5-[(3-hydroxy-4-methylphenyl)amino]-4-oxo-4H-1,2,6-thiadiazin-3-yl}amino)benzamide

7HU

7HU
Name:	1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-2-(methoxymethyl)-5-methyl-piperazin-4-ium-1-yl]ethanone
Formula:	C25 H35 N4 O2
SMILES:	COC[CH]1C[NH2+][CH](C)CN1CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23
InChi:	InChI=1S/C25H34N4O2/c1-18-14-28(21(13-26-18)16-31-4)15-23(30)29-17-25(2,3)24-22(29)11-20(12-27-24)10-19-8-6-5-7-9-19/h5-9,11-12,18,21,26H,10,13-17H2,1-4H3/p+1/t18-,21-/m1/s1
Definition date:	2016-11-01
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-2-(methoxymethyl)-5-methyl-piperazin-4-ium-1-yl]ethanone

7J6

7J6
Name:	1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-morpholin-4-ylcarbonyl-piperazin-4-ium-1-yl]ethanone
Formula:	C28 H38 N5 O3
SMILES:	C[CH]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[CH](C[NH2+]1)C(=O)N5CCOCC5
InChi:	InChI=1S/C28H37N5O3/c1-20-17-32(24(16-29-20)27(35)31-9-11-36-12-10-31)18-25(34)33-19-28(2,3)26-23(33)14-22(15-30-26)13-21-7-5-4-6-8-21/h4-8,14-15,20,24,29H,9-13,16-19H2,1-3H3/p+1/t20-,24-/m1/s1
Definition date:	2016-11-01
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-morpholin-4-ylcarbonyl-piperazin-4-ium-1-yl]ethanone

7KK

7KK
Name:	4-bromo-N-{3,5-dichloro-4-[(quinolin-3-yl)oxy]phenyl}-2,5-difluorobenzene-1-sulfonamide
Formula:	C21 H11 Br Cl2 F2 N2 O3 S
SMILES:	c2(c(c(cc(NS(c1c(cc(c(c1)F)Br)F)(=O)=O)c2)Cl)Oc4cc3ccccc3nc4)Cl
InChi:	InChI=1S/C21H11BrCl2F2N2O3S/c22-14-8-18(26)20(9-17(14)25)32(29,30)28-12-6-15(23)21(16(24)7-12)31-13-5-11-3-1-2-4-19(11)27-10-13/h1-10,28H
Definition date:	2016-11-04
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	4-bromo-N-{3,5-dichloro-4-[(quinolin-3-yl)oxy]phenyl}-2,5-difluorobenzene-1-sulfonamide

OQC

OQC
Name:	[3-chloranyl-4-(furan-3-yl)phenyl]methanamine
Formula:	C11 H10 Cl N O
SMILES:	NCc1ccc(c(Cl)c1)c2cocc2
InChi:	InChI=1S/C11H10ClNO/c12-11-5-8(6-13)1-2-10(11)9-3-4-14-7-9/h1-5,7H,6,13H2
Definition date:	2016-12-14
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	[3-chloranyl-4-(furan-3-yl)phenyl]methanamine

6H8

6H8
Name:	N-[2-(methylamino)-1H-benzimidazol-6-yl]guanidine
Formula:	C9 H12 N6
SMILES:	c12c(ccc(NC(=N)N)c1)nc(n2)NC
InChi:	InChI=1S/C9H12N6/c1-12-9-14-6-3-2-5(13-8(10)11)4-7(6)15-9/h2-4H,1H3,(H4,10,11,13)(H2,12,14,15)
Definition date:	2016-04-11
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	N-[2-(methylamino)-1H-benzimidazol-6-yl]guanidine

6H9

6H9
Name:	2-(methylamino)-1H-benzimidazole-5-carbohydrazide
Formula:	C9 H11 N5 O
SMILES:	c2(nc1c(cc(cc1)C(=O)NN)n2)NC
InChi:	InChI=1S/C9H11N5O/c1-11-9-12-6-3-2-5(8(15)14-10)4-7(6)13-9/h2-4H,10H2,1H3,(H,14,15)(H2,11,12,13)
Definition date:	2016-04-11
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	2-(methylamino)-1H-benzimidazole-5-carbohydrazide

6HD

6HD
Name:	2-(methylamino)-1H-benzimidazole-5-carboxamide
Formula:	C9 H10 N4 O
SMILES:	O=C(N)c1ccc2c(c1)nc(n2)NC
InChi:	InChI=1S/C9H10N4O/c1-11-9-12-6-3-2-5(8(10)14)4-7(6)13-9/h2-4H,1H3,(H2,10,14)(H2,11,12,13)
Definition date:	2016-04-11
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	2-(methylamino)-1H-benzimidazole-5-carboxamide

6K8

6K8
Name:	N-(benzenecarbonyl)glycyl-L-arginine
Formula:	C15 H21 N5 O4
SMILES:	N/C(NCCCC(NC(=O)CNC(c1ccccc1)=O)C(O)=O)=N
InChi:	InChI=1S/C15H21N5O4/c16-15(17)18-8-4-7-11(14(23)24)20-12(21)9-19-13(22)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18)/t11-/m0/s1
Definition date:	2016-04-21
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	N-(benzenecarbonyl)glycyl-L-arginine

6MM

6MM
Name:	6-amino-2-({[(3a'R,4S,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[1,3-dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl]methyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (non-preferred name)
Formula:	C21 H26 N6 O6
SMILES:	C6(OCC4(OC(CNc3nc2cc1C(=O)NC(N)=Nc1cc2n3)C5OC(OC45)(C)C)O6)(C)C
InChi:	InChI=1S/C21H26N6O6/c1-19(2)29-8-21(33-19)15-14(31-20(3,4)32-15)13(30-21)7-23-18-25-11-5-9-10(6-12(11)26-18)24-17(22)27-16(9)28/h5-6,13-15H,7-8H2,1-4H3,(H2,23,25,26)(H3,22,24,27,28)/t13-,14-,15-,21+/m1/s1
Definition date:	2016-05-09
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	6-amino-2-({[(3a'R,4S,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[1,3-dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl]methyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (non-preferred name)

6MQ

6MQ
Name:	methyl 5-[(6-amino-8-oxo-7,8-dihydro-3H-imidazo[4,5-g]quinazolin-2-yl)amino]-5-deoxy-2,3-O-(1-methylethylidene)-beta-D-ribofuranoside
Formula:	C18 H22 N6 O5
SMILES:	COC4C5C(C(CNc3nc1c(cc2c(c1)N=C(NC2=O)N)n3)O4)OC(O5)(C)C
InChi:	InChI=1S/C18H22N6O5/c1-18(2)28-12-11(27-15(26-3)13(12)29-18)6-20-17-22-9-4-7-8(5-10(9)23-17)21-16(19)24-14(7)25/h4-5,11-13,15H,6H2,1-3H3,(H2,20,22,23)(H3,19,21,24,25)/t11-,12-,13-,15-/m1/s1
Definition date:	2016-05-09
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	methyl 5-[(6-amino-8-oxo-7,8-dihydro-3H-imidazo[4,5-g]quinazolin-2-yl)amino]-5-deoxy-2,3-O-(1-methylethylidene)-beta-D-ribofuranoside

6N1

6N1
Name:	2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carbohydrazide
Formula:	C14 H20 N6 O2
SMILES:	c3(C(=O)NN)ccc1c(nc(n1)NCCN2CCOCC2)c3
InChi:	InChI=1S/C14H20N6O2/c15-19-13(21)10-1-2-11-12(9-10)18-14(17-11)16-3-4-20-5-7-22-8-6-20/h1-2,9H,3-8,15H2,(H,19,21)(H2,16,17,18)
Definition date:	2016-05-10
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carbohydrazide

6N2

6N2
Name:	N-(2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazol-5-yl)guanidine
Formula:	C14 H21 N7 O
SMILES:	NC(=N)Nc3ccc2nc(NCCN1CCOCC1)nc2c3
InChi:	InChI=1S/C14H21N7O/c15-13(16)18-10-1-2-11-12(9-10)20-14(19-11)17-3-4-21-5-7-22-8-6-21/h1-2,9H,3-8H2,(H4,15,16,18)(H2,17,19,20)
Definition date:	2016-05-10
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	N-(2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazol-5-yl)guanidine

6NK

6NK
Name:	2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carboxamide
Formula:	C14 H19 N5 O2
SMILES:	c3(C(=O)N)ccc1c(nc(n1)NCCN2CCOCC2)c3
InChi:	InChI=1S/C14H19N5O2/c15-13(20)10-1-2-11-12(9-10)18-14(17-11)16-3-4-19-5-7-21-8-6-19/h1-2,9H,3-8H2,(H2,15,20)(H2,16,17,18)
Definition date:	2016-05-11
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carboxamide

6PD

6PD
Name:	[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-[4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]carbonyl-3-[[4-(pyrrolidin-1-ylmethoxy)phenyl]amino]phenyl]methanone
Formula:	C41 H60 N6 O3
SMILES:	O=C(N1CC[CH](CCN2CCCC2)CC1)c3ccc(C(=O)N4CC[CH](CCN5CCCC5)CC4)c(Nc6ccc(OCN7CCCC7)cc6)c3
InChi:	InChI=1S/C41H60N6O3/c48-40(46-27-15-33(16-28-46)13-25-43-19-1-2-20-43)35-7-12-38(41(49)47-29-17-34(18-30-47)14-26-44-21-3-4-22-44)39(31-35)42-36-8-10-37(11-9-36)50-32-45-23-5-6-24-45/h7-12,31,33-34,42H,1-6,13-30,32H2
Definition date:	2016-05-18
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-[4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]carbonyl-3-[[4-(pyrrolidin-1-ylmethoxy)phenyl]amino]phenyl]methanone

C8L

C8L
Name:	Cucurbit[8]uril
Formula:	C48 H48 N32 O16
SMILES:	O=C1[N]2C[N]3C4C5[N](C[N]6C7C8[N](C[N]9C%10C%11[N](C[N]%12C%13C%14[N](C[N]%15C%16C%17[N](C[N]%18C%19C%20[N](C[N]%21C%22C%23[N](C[N]1C%24C2N%25CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20CN%22C(=O)N%23CN%24C%25=O)C%21=O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O
InChi:	InChI=1S/C48H48N32O16/c81-33-49-1-50-18-20-54(34(50)82)4-58-22-24-62(38(58)86)8-66-26-28-70(42(66)90)12-74-30-32-78(46(74)94)15-77-31-29-73(45(77)93)11-69-27-25-65(41(69)89)7-61-23-21-57(37(61)85)3-53(33)19-17(49)51-2-52(18)36(84)56(20)6-60(22)40(88)64(24)10-68(26)44(92)72(28)14-76(30)48(96)80(32)16-79(31)47(95)75(29)13-71(27)43(91)67(25)9-63(23)39(87)59(21)5-55(19)35(51)83/h17-32H,1-16H2/t17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-
Definition date:	2017-02-05
Last modified:	2017-05-19
Release date:	2017-05-24

C98

C98
Name:	3-[[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoyl]amino]benzoic acid
Formula:	C26 H26 Cl N3 O4
SMILES:	OC(=O)c1cccc(NC(=O)CC(=O)NCCCNCc2ccc(c(Cl)c2)c3ccccc3)c1
InChi:	InChI=1S/C26H26ClN3O4/c27-23-14-18(10-11-22(23)19-6-2-1-3-7-19)17-28-12-5-13-29-24(31)16-25(32)30-21-9-4-8-20(15-21)26(33)34/h1-4,6-11,14-15,28H,5,12-13,16-17H2,(H,29,31)(H,30,32)(H,33,34)
Definition date:	2016-12-14
Last modified:	2017-05-19
Release date:	2017-05-24
Identifier:	3-[[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoyl]amino]benzoic acid

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