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MQW
MQW
Name:(4~{R})-2-[(1~{R})-1-[[(2~{S})-2-[[(2~{S})-3-methyl-2-[[(4~{Z},6~{S},9~{S},12~{S})-2,8,11-tris(oxidanylidene)-6,9-di(propan-2-yl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-3-oxidanylidene-propyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
Formula:C38 H54 N8 O9 S
SMILES:CC(C)[CH]1NC(=O)[CH]2CCCN2C(=O)CN=C(N[CH](C(C)C)C(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CC(O)=O)C4=N[CH](CS4)C(O)=O)[CH](NC1=O)C(C)C
InChi:InChI=1S/C38H54N8O9S/c1-19(2)29-32(39-17-27(47)46-14-10-13-26(46)34(51)45-31(21(5)6)36(53)44-29)43-30(20(3)4)35(52)40-23(15-22-11-8-7-9-12-22)33(50)41-24(16-28(48)49)37-42-25(18-56-37)38(54)55/h7-9,11-12,19-21,23-26,29-31H,10,13-18H2,1-6H3,(H,39,43)(H,40,52)(H,41,50)(H,44,53)(H,45,51)(H,48,49)(H,54,55)/t23-,24+,25-,26-,29-,30-,31-/m0/s1
Definition date:2019-10-21
Last modified:2020-07-10
Release date:2020-07-15
Identifier:(4~{R})-2-[(1~{R})-1-[[(2~{S})-2-[[(2~{S})-3-methyl-2-[[(4~{Z},6~{S},9~{S},12~{S})-2,8,11-tris(oxidanylidene)-6,9-di(propan-2-yl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-3-oxidanylidene-propyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
MQZ
MQZ
Name:Bottromycin A2 derivative
Formula:C42 H62 N8 O8 S2
SMILES:COC(=O)C[CH](NC(=O)[CH](NC(=O)[CH](N=C1NCC(=O)N2CC[CH](C)[CH]2C(=O)N[CH](CC[S](C)=O)C(=O)N[CH]1C(C)(C)C)C(C)(C)C)[CH](C)c3ccccc3)c4sccn4
InChi:InChI=1S/C42H62N8O8S2/c1-24-16-19-50-29(51)23-44-35(33(41(3,4)5)49-36(53)27(17-21-60(10)57)45-38(55)32(24)50)48-34(42(6,7)8)39(56)47-31(25(2)26-14-12-11-13-15-26)37(54)46-28(22-30(52)58-9)40-43-18-20-59-40/h11-15,18,20,24-25,27-28,31-34H,16-17,19,21-23H2,1-10H3,(H,44,48)(H,45,55)(H,46,54)(H,47,56)(H,49,53)/t24-,25+,27+,28-,31+,32+,33-,34-,60?/m1/s1
Definition date:2019-10-21
Last modified:2020-07-10
Release date:2020-07-15
Identifier:methyl (3~{R})-3-[[(2~{S},3~{S})-2-[[(2~{S})-2-[(~{E})-[(6~{S},9~{S},12~{S},13~{R})-6-~{tert}-butyl-13-methyl-9-(2-methylsulfinylethyl)-2,8,11-tris(oxidanylidene)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-5-ylidene]amino]-3,3-dimethyl-butanoyl]amino]-3-phenyl-butanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate
MRB
MRB
Name:Bottromycin A2 derivative
Formula:C42 H62 N8 O7 S2
SMILES:COC(=O)C[CH](NC(=O)[CH](NC(=O)[CH](N=C1NCC(=O)N2CC[CH](C)[CH]2C(=O)N[CH](CCSC)C(=O)N[CH]1C(C)(C)C)C(C)(C)C)[CH](C)c3ccccc3)c4sccn4
InChi:InChI=1S/C42H62N8O7S2/c1-24-16-19-50-29(51)23-44-35(33(41(3,4)5)49-36(53)27(17-20-58-10)45-38(55)32(24)50)48-34(42(6,7)8)39(56)47-31(25(2)26-14-12-11-13-15-26)37(54)46-28(22-30(52)57-9)40-43-18-21-59-40/h11-15,18,21,24-25,27-28,31-34H,16-17,19-20,22-23H2,1-10H3,(H,44,48)(H,45,55)(H,46,54)(H,47,56)(H,49,53)/t24-,25+,27+,28-,31+,32+,33-,34-/m1/s1
Definition date:2019-10-21
Last modified:2020-07-10
Release date:2020-07-15
Identifier:methyl (3~{R})-3-[[(2~{S},3~{S})-2-[[(2~{S})-2-[(~{E})-[(6~{S},9~{S},12~{S},13~{R})-6-~{tert}-butyl-13-methyl-9-(2-methylsulfanylethyl)-2,8,11-tris(oxidanylidene)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-5-ylidene]amino]-3,3-dimethyl-butanoyl]amino]-3-phenyl-butanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate
D8L
D8L
Name:(2R)-3-(1H-indol-3-yl)-2-methylsulfanyl-propanoic acid
Formula:C12 H13 N O2 S
SMILES:CS[CH](Cc1c[nH]c2ccccc12)C(O)=O
InChi:InChI=1S/C12H13NO2S/c1-16-11(12(14)15)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13H,6H2,1H3,(H,14,15)/t11-/m1/s1
Definition date:2019-07-19
Last modified:2020-07-10
Release date:2020-07-15
Identifier:(2~{R})-3-(1~{H}-indol-3-yl)-2-methylsulfanyl-propanoic acid
MXK
MXK
Name:(2~{E})-2-hydroxyimino-~{N}-[(1~{S})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamid e
Formula:C18 H21 N7 O2
SMILES:Cc1nccn1Cc2cn(CC[CH](NC(=O)C=NO)c3ccccc3)nn2
InChi:InChI=1S/C18H21N7O2/c1-14-19-8-10-24(14)12-16-13-25(23-22-16)9-7-17(21-18(26)11-20-27)15-5-3-2-4-6-15/h2-6,8,10-11,13,17,27H,7,9,12H2,1H3,(H,21,26)/b20-11+/t17-/m0/s1
Synonyms:2-(N-hydroxyimino)-N-[(1S)-3-{4-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1- phenylpropyl]acetamide
Definition date:2019-10-29
Last modified:2020-07-10
Release date:2020-07-15
Identifier:(2~{E})-2-hydroxyimino-~{N}-[(1~{S})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamide
N9W
N9W
Name:4-[(2-methyl-3,4-dihydro-1~{H}-pyrido[4,3-b]indol-5-yl)methyl]-~{N}-oxidanyl-benzamide
Formula:C20 H21 N3 O2
SMILES:CN1CCc2n(Cc3ccc(cc3)C(=O)NO)c4ccccc4c2C1
InChi:InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
Definition date:2019-11-21
Last modified:2020-07-10
Release date:2020-07-15
Identifier:4-[(2-methyl-3,4-dihydro-1~{H}-pyrido[4,3-b]indol-5-yl)methyl]-~{N}-oxidanyl-benzamide
O0Q
O0Q
Name:~{N}-[2-(1,2,3-triazol-1-yl)ethyl]cubane-1-carboxamide
Formula:C13 H14 N4 O
SMILES:O=C(NCCn1ccnn1)C23C4C5C6C4C2C6C35
InChi:InChI=1S/C13H14N4O/c18-12(14-1-3-17-4-2-15-16-17)13-9-6-5-7(9)11(13)8(5)10(6)13/h2,4-11H,1,3H2,(H,14,18)/t5-,6+,7-,8+,9+,10-,11+,13+
Definition date:2020-01-14
Last modified:2020-07-10
Release date:2020-07-15
Identifier:~{N}-[2-(1,2,3-triazol-1-yl)ethyl]cubane-1-carboxamide
K8N
K8N
Name:(1~{S},2~{R},3~{S},5~{R})-3-[2-(2-azanyl-3-bromanyl-quinolin-7-yl)ethyl]-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)cyclop entane-1,2-diol
Formula:C22 H23 Br N6 O2
SMILES:Nc1nc2cc(CC[CH]3C[CH]([CH](O)[CH]3O)n4ccc5c(N)ncnc45)ccc2cc1Br
InChi:InChI=1S/C22H23BrN6O2/c23-15-8-12-3-1-11(7-16(12)28-21(15)25)2-4-13-9-17(19(31)18(13)30)29-6-5-14-20(24)26-10-27-22(14)29/h1,3,5-8,10,13,17-19,30-31H,2,4,9H2,(H2,25,28)(H2,24,26,27)/t13-,17+,18+,19-/m0/s1
Synonyms:JNJ45031882
Definition date:2019-05-02
Last modified:2020-07-10
Release date:2020-07-15
Identifier:(1~{S},2~{R},3~{S},5~{R})-3-[2-(2-azanyl-3-bromanyl-quinolin-7-yl)ethyl]-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
F1R
F1R
Name:N4-[4-[(6-chloranyl-2-methoxy-acridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine
Formula:C21 H23 Cl N8 O
SMILES:COc1ccc2nc3cc(Cl)ccc3c(NCCCCNc4nc(N)nc(N)n4)c2c1
InChi:InChI=1S/C21H23ClN8O/c1-31-13-5-7-16-15(11-13)18(14-6-4-12(22)10-17(14)27-16)25-8-2-3-9-26-21-29-19(23)28-20(24)30-21/h4-7,10-11H,2-3,8-9H2,1H3,(H,25,27)(H5,23,24,26,28,29,30)
Definition date:2020-03-12
Last modified:2020-07-10
Release date:2020-07-15
Identifier:~{N}4-[4-[(6-chloranyl-2-methoxy-acridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine
OSZ
OSZ
Name:5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-piperazin-1-yl-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
Formula:C32 H41 N7 O3
SMILES:Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCCC3)C(=O)N4CCNCC4)c5ccccc5
InChi:InChI=1S/C32H41N7O3/c33-29-27(22-36-39(29)26-9-5-2-6-10-26)31(41)35-21-24-11-14-25(15-12-24)30(40)37-28(16-13-23-7-3-1-4-8-23)32(42)38-19-17-34-18-20-38/h2,5-6,9-12,14-15,22-23,28,34H,1,3-4,7-8,13,16-21,33H2,(H,35,41)(H,37,40)/t28-/m0/s1
Definition date:2020-04-03
Last modified:2020-07-10
Release date:2020-07-15
Identifier:5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-piperazin-1-yl-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
OUQ
OUQ
Name:(2~{R})-2-(3-fluorophenyl)-5,5-dimethyl-morpholine
Formula:C12 H16 F N O
SMILES:CC1(C)CO[CH](CN1)c2cccc(F)c2
InChi:InChI=1S/C12H16FNO/c1-12(2)8-15-11(7-14-12)9-4-3-5-10(13)6-9/h3-6,11,14H,7-8H2,1-2H3/t11-/m0/s1
Definition date:2020-04-06
Last modified:2020-07-10
Release date:2020-07-15
Identifier:(2~{R})-2-(3-fluorophenyl)-5,5-dimethyl-morpholine
OUW
OUW
Name:~{N}-methyl-4-(methylamino)pyridine-2-carboxamide
Formula:C8 H11 N3 O
SMILES:CNC(=O)c1cc(NC)ccn1
InChi:InChI=1S/C8H11N3O/c1-9-6-3-4-11-7(5-6)8(12)10-2/h3-5H,1-2H3,(H,9,11)(H,10,12)
Definition date:2020-04-06
Last modified:2020-07-10
Release date:2020-07-15
Identifier:~{N}-methyl-4-(methylamino)pyridine-2-carboxamide
OUZ
OUZ
Name:~{N}-ethyl-2-[(2~{S},5~{R})-5-methyl-2-phenyl-morpholin-4-yl]ethanamine
Formula:C15 H24 N2 O
SMILES:CCNCCN1C[CH](OC[CH]1C)c2ccccc2
InChi:InChI=1S/C15H24N2O/c1-3-16-9-10-17-11-15(18-12-13(17)2)14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-12H2,1-2H3/t13-,15-/m1/s1
Definition date:2020-04-06
Last modified:2020-07-10
Release date:2020-07-15
Identifier:~{N}-ethyl-2-[(2~{S},5~{R})-5-methyl-2-phenyl-morpholin-4-yl]ethanamine
OW8
OW8
Name:~{N}-methyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide
Formula:C8 H11 N3 O
SMILES:CNC(=O)c1n[nH]c2CCCc12
InChi:InChI=1S/C8H11N3O/c1-9-8(12)7-5-3-2-4-6(5)10-11-7/h2-4H2,1H3,(H,9,12)(H,10,11)
Definition date:2020-04-06
Last modified:2020-07-10
Release date:2020-07-15
Identifier:~{N}-methyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide
OXB
OXB
Name:3-[(2~{R},5~{S})-2-(2,5-dimethylphenyl)-5-methyl-morpholin-4-yl]propane-1-sulfonamide
Formula:C16 H26 N2 O3 S
SMILES:C[CH]1CO[CH](CN1CCC[S](N)(=O)=O)c2cc(C)ccc2C
InChi:InChI=1S/C16H26N2O3S/c1-12-5-6-13(2)15(9-12)16-10-18(14(3)11-21-16)7-4-8-22(17,19)20/h5-6,9,14,16H,4,7-8,10-11H2,1-3H3,(H2,17,19,20)/t14-,16-/m0/s1
Definition date:2020-04-07
Last modified:2020-07-10
Release date:2020-07-15
Identifier:3-[(2~{R},5~{S})-2-(2,5-dimethylphenyl)-5-methyl-morpholin-4-yl]propane-1-sulfonamide
P0B
P0B
Name:6-[[(2-chloranyl-6-fluoranyl-phenyl)methyl-methyl-amino]methyl]-1~{H}-pyrimidine-2,4-dione
Formula:C13 H13 Cl F N3 O2
SMILES:CN(CC1=CC(=O)NC(=O)N1)Cc2c(F)cccc2Cl
InChi:InChI=1S/C13H13ClFN3O2/c1-18(6-8-5-12(19)17-13(20)16-8)7-9-10(14)3-2-4-11(9)15/h2-5H,6-7H2,1H3,(H2,16,17,19,20)
Definition date:2020-04-14
Last modified:2020-07-10
Release date:2020-07-15
Identifier:6-[[(2-chloranyl-6-fluoranyl-phenyl)methyl-methyl-amino]methyl]-1~{H}-pyrimidine-2,4-dione
P0N
P0N
Name:(2~{R})-2-(2-chlorophenyl)-5,5-dimethyl-morpholine
Formula:C12 H16 Cl N O
SMILES:CC1(C)CO[CH](CN1)c2ccccc2Cl
InChi:InChI=1S/C12H16ClNO/c1-12(2)8-15-11(7-14-12)9-5-3-4-6-10(9)13/h3-6,11,14H,7-8H2,1-2H3/t11-/m0/s1
Definition date:2020-04-14
Last modified:2020-07-10
Release date:2020-07-15
Identifier:(2~{R})-2-(2-chlorophenyl)-5,5-dimethyl-morpholine
P0Q
P0Q
Name:(2~{R},3~{R})-2-(3-chlorophenyl)-3,5,5-trimethyl-morpholine
Formula:C13 H18 Cl N O
SMILES:C[CH]1NC(C)(C)CO[CH]1c2cccc(Cl)c2
InChi:InChI=1S/C13H18ClNO/c1-9-12(16-8-13(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,12,15H,8H2,1-3H3/t9-,12+/m1/s1
Definition date:2020-04-14
Last modified:2020-07-10
Release date:2020-07-15
Identifier:(2~{R},3~{R})-2-(3-chlorophenyl)-3,5,5-trimethyl-morpholine
P0W
P0W
Name:6-[[methyl-[(1-phenylpyrazol-3-yl)methyl]amino]methyl]-1~{H}-pyrimidine-2,4-dione
Formula:C16 H17 N5 O2
SMILES:CN(CC1=CC(=O)NC(=O)N1)Cc2ccn(n2)c3ccccc3
InChi:InChI=1S/C16H17N5O2/c1-20(11-13-9-15(22)18-16(23)17-13)10-12-7-8-21(19-12)14-5-3-2-4-6-14/h2-9H,10-11H2,1H3,(H2,17,18,22,23)
Definition date:2020-04-14
Last modified:2020-07-10
Release date:2020-07-15
Identifier:6-[[methyl-[(1-phenylpyrazol-3-yl)methyl]amino]methyl]-1~{H}-pyrimidine-2,4-dione
P0Z
P0Z
Name:3-[(2~{R})-5,5-dimethyl-2-phenyl-morpholin-4-yl]-~{N}-(methylcarbamoyl)propanamide
Formula:C17 H25 N3 O3
SMILES:CNC(=O)NC(=O)CCN1C[CH](OCC1(C)C)c2ccccc2
InChi:InChI=1S/C17H25N3O3/c1-17(2)12-23-14(13-7-5-4-6-8-13)11-20(17)10-9-15(21)19-16(22)18-3/h4-8,14H,9-12H2,1-3H3,(H2,18,19,21,22)/t14-/m0/s1
Definition date:2020-04-14
Last modified:2020-07-10
Release date:2020-07-15
Identifier:3-[(2~{R})-5,5-dimethyl-2-phenyl-morpholin-4-yl]-~{N}-(methylcarbamoyl)propanamide
P1Q
P1Q
Name:1-[(2~{R},5~{S})-2-(3-chlorophenyl)-5-methyl-morpholin-4-yl]-3-methoxy-propan-2-ol
Formula:C15 H22 Cl N O3
SMILES:COCC(O)CN1C[CH](OC[CH]1C)c2cccc(Cl)c2
InChi:InChI=1S/C15H22ClNO3/c1-11-9-20-15(12-4-3-5-13(16)6-12)8-17(11)7-14(18)10-19-2/h3-6,11,14-15,18H,7-10H2,1-2H3/t11-,14?,15-/m0/s1
Definition date:2020-04-14
Last modified:2020-07-10
Release date:2020-07-15
Identifier:1-[(2~{R},5~{S})-2-(3-chlorophenyl)-5-methyl-morpholin-4-yl]-3-methoxy-propan-2-ol
P5H
P5H
Name:6-methyl-~{N}-[2-(methylsulfonylamino)ethyl]-2-oxidanylidene-3~{H}-pyridine-3-carboxamide
Formula:C10 H15 N3 O4 S
SMILES:CC1=NC(=O)[CH](C=C1)C(=O)NCCN[S](C)(=O)=O
InChi:InChI=1S/C10H15N3O4S/c1-7-3-4-8(10(15)13-7)9(14)11-5-6-12-18(2,16)17/h3-4,8,12H,5-6H2,1-2H3,(H,11,14)/t8-/m0/s1
Definition date:2020-04-15
Last modified:2020-07-10
Release date:2020-07-15
Identifier:6-methyl-~{N}-[2-(methylsulfonylamino)ethyl]-2-oxidanylidene-3~{H}-pyridine-3-carboxamide
P5W
P5W
Name:4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
Formula:C16 H12 N2 O2 S
SMILES:OC(=O)c1ccc(Nc2scc(n2)c3ccccc3)cc1
InChi:InChI=1S/C16H12N2O2S/c19-15(20)12-6-8-13(9-7-12)17-16-18-14(10-21-16)11-4-2-1-3-5-11/h1-10H,(H,17,18)(H,19,20)
Definition date:2020-04-16
Last modified:2020-07-10
Release date:2020-07-15
Identifier:4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
PKB
PKB
Name:4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-~{N}-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
Formula:C20 H17 F3 N6 O2
SMILES:CCOc1ccc2n(ncc2c3ccnc(Nc4cc(OC)cc(c4)C(F)(F)F)n3)n1
InChi:InChI=1S/C20H17F3N6O2/c1-3-31-18-5-4-17-15(11-25-29(17)28-18)16-6-7-24-19(27-16)26-13-8-12(20(21,22)23)9-14(10-13)30-2/h4-11H,3H2,1-2H3,(H,24,26,27)
Definition date:2020-04-24
Last modified:2020-07-10
Release date:2020-07-15
Identifier:4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-~{N}-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
SKV
SKV
Name:2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-5-(trifluoromethyl)benzamide
Formula:C28 H28 F4 N6 O4
SMILES:CC(C)[CH](NC(=O)c1cc(ccc1F)C(F)(F)F)C(=O)N2CCC3(CC2)N(C(=O)N(C)C3=O)c4ccc5n[nH]cc5c4
InChi:InChI=1S/C28H28F4N6O4/c1-15(2)22(34-23(39)19-13-17(28(30,31)32)4-6-20(19)29)24(40)37-10-8-27(9-11-37)25(41)36(3)26(42)38(27)18-5-7-21-16(12-18)14-33-35-21/h4-7,12-15,22H,8-11H2,1-3H3,(H,33,35)(H,34,39)/t22-/m1/s1
Definition date:2020-03-10
Last modified:2020-07-03
Release date:2020-07-08
Identifier:2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-5-(trifluoromethyl)benzamide

245663

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