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chemical-structure

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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C19H20F3N5O3S/c1-11(2)13-8-9-29-16(13)30-23-17(19(20,21)22)31-10-14-12(3)6-5-7-15(14)27-18(28)26(4)24-25-27/h5-9,11H,10H2,1-4H3
MUZNZTZMGCREIJ-UHFFFAOYSA-N
CC(C)C1=C(ON=C(SCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C(F)(F)F)OC=C1
C19H20F3N5O3S
null
null
1-methyl-4-[3-methyl-2-({[2,2,2-trifluoro-1-({[3-(propan-2-yl)furan-2-yl]oxy}imino)ethyl]sulfanyl}methyl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H17ClF3N3O3/c26-19-11-4-5-12-20(19)32-23(14-21(31-32)25(27,28)29)35-15-22(33)30-18-10-6-9-17(13-18)24(34)16-7-2-1-3-8-16/h1-14H,15H2,(H,30,33)
MUZPJQWDWGKUTJ-UHFFFAOYSA-N
FC(F)(F)C1=NN(C(OCC(=O)NC2=CC(=CC=C2)C(=O)C2=CC=CC=C2)=C1)C1=C(Cl)C=CC=C1
C25H17ClF3N3O3
FC(F)(F)C1=NN(C(OCC(=O)NC2=CC(=CC=C2)C(=O)C2=CC=CC=C2)=C1)C1=C(Cl)C=CC=C1
N-(3-benzoylphenyl)-2-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]oxyacetamide
N-(3-benzoylphenyl)-2-{[1-(2-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]oxy}acetamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004297","CHEMONTID:0000369","CHEMONTID:0002019","CHEMONTID:0000285","CHEMONTID:0003282","CHEMONTID:0000321","CHEMONTID:0001099","CHEMONTID:0000128","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:000...
{"us":2}
null
InChI=1S/C15H17NO5/c1-3-4-13(12-9-20-15(18)16-12)21-14(17)10-5-7-11(19-2)8-6-10/h3-8,12-13H,9H2,1-2H3,(H,16,18)/b4-3+/t12-,13+/m1/s1
MUZSKWIMZRESKW-LKGWDSCTSA-N
[H][C@@]1(COC(=O)N1)[C@@H](OC(=O)C1=CC=C(OC)C=C1)\C=C\C
C15H17NO5
null
null
(1S,2E)-1-[(4R)-2-oxo-1,3-oxazolidin-4-yl]but-2-en-1-yl 4-methoxybenzoate
null
null
null
InChI=1S/C25H24ClN5O4S/c1-28-21-12-9-17(26)13-22(21)31-23(14-19(30-31)15-35-2)25(32)29-18-10-7-16(8-11-18)20-5-3-4-6-24(20)36(27,33)34/h3-14,28H,15H2,1-2H3,(H,29,32)(H2,27,33,34)
MUZUDZJFJXEHRV-UHFFFAOYSA-N
CNC1=C(C=C(Cl)C=C1)N1N=C(COC)C=C1C(=O)NC1=CC=C(C=C1)C1=C(C=CC=C1)[S](N)(=O)=O
C25H24ClN5O4S
null
null
1-[5-chloro-2-(methylamino)phenyl]-3-(methoxymethyl)-N-{2'-sulfamoyl-[1,1'-biphenyl]-4-yl}-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C26H25F5N4O5S/c1-5-37-23-20(40-24(27)28)13-39-22(23)15-11-17(26(29,30)31)19(10-14(15)3)38-12-16-18(8-7-9-21(16)41-6-2)35-25(36)34(4)32-33-35/h7-11,13,24H,5-6,12H2,1-4H3
MUZUFMVOSVHSGS-UHFFFAOYSA-N
CCOC1=C(OC=C1OC(F)F)C1=CC(=C(OCC2=C(C=CC=C2SCC)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C26H25F5N4O5S
null
null
1-[2-({4-[4-(difluoromethoxy)-3-ethoxyfuran-2-yl]-5-methyl-2-(trifluoromethyl)phenoxy}methyl)-3-(ethylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H15IN2O/c19-15-6-3-5-13(10-15)18(12-21)17(8-9-22)16-7-2-1-4-14(16)11-20/h1-7,10,17-18,22H,8-9H2/t17-,18-/m0/s1
MUZWEANQACWLDL-ROUUACIJSA-N
OCC[C@H]([C@@H](C#N)C1=CC(I)=CC=C1)C1=C(C=CC=C1)C#N
C18H15IN2O
null
null
2-[(1R,2R)-1-cyano-4-hydroxy-1-(3-iodophenyl)butan-2-yl]benzonitrile
null
null
null
InChI=1S/C20H15Cl2FN2O/c1-12-9-19(22)24-11-15(12)14-10-13(7-8-16(14)21)20(26)25(2)18-6-4-3-5-17(18)23/h3-11H,1-2H3
MUZWVYDZKCBJQE-UHFFFAOYSA-N
CN(C(=O)C1=CC=C(Cl)C(=C1)C1=CN=C(Cl)C=C1C)C1=C(F)C=CC=C1
C20H15Cl2FN2O
null
null
4-chloro-3-(6-chloro-4-methylpyridin-3-yl)-N-(2-fluorophenyl)-N-methylbenzamide
null
null
null
InChI=1S/C19H12F10N4O3S2/c1-2-38(35,36)12-7-10(33-6-5-13(31-33)16(20,21)22)3-4-11(12)32-9-30-14(8-15(32)34)37-19(28,29)17(23,24)18(25,26)27/h3-9H,2H2,1H3
MUZYCHAMBAIYJL-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=CC(=C1)N1C=CC(=N1)C(F)(F)F)N1C=NC(SC(F)(F)C(F)(F)C(F)(F)F)=CC1=O
C19H12F10N4O3S2
null
null
3-[2-(ethanesulfonyl)-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl]-6-[(1,1,2,2,3,3,3-heptafluoropropyl)sulfanyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C24H25ClFN3O6S2/c1-15(2)35-24-19(25)10-17(11-20(24)26)37(32,33)29-7-5-28(6-8-29)16-3-4-18(22-12-27-14-36-22)21(9-16)34-13-23(30)31/h3-4,9-12,14-15H,5-8,13H2,1-2H3,(H,30,31)
MVABPOPEXQCTMD-UHFFFAOYSA-N
CC(C)OC1=C(Cl)C=C(C=C1F)[S](=O)(=O)N1CCN(CC1)C1=CC(OCC(O)=O)=C(C=C1)C1=CN=CS1
C24H25ClFN3O6S2
null
null
2-(5-{4-[3-chloro-5-fluoro-4-(propan-2-yloxy)benzenesulfonyl]piperazin-1-yl}-2-(1,3-thiazol-5-yl)phenoxy)acetic acid
null
null
null
InChI=1S/C13H7BrCl2F2N4/c1-21-3-2-9(20-21)11-12(16)19-13(14)22(11)10-7(15)4-6(17)5-8(10)18/h2-5H,1H3
MVAGLWLFMZSXJH-UHFFFAOYSA-N
CN1C=CC(=N1)C1=C(Cl)N=C(Br)N1C1=C(Cl)C=C(F)C=C1F
C13H7BrCl2F2N4
null
null
2-bromo-4-chloro-1-(2-chloro-4,6-difluorophenyl)-5-(1-methyl-1H-pyrazol-3-yl)-1H-imidazole
null
null
null
InChI=1S/C11H11N6.ClH/c1-7-3-5-9(6-4-7)15-16-10-8(2)14-17-11(10)13-12;/h3-6H,1-2H3,(H,14,17);1H/q+1;/p-1
MVAHNGQEEXFQFJ-UHFFFAOYSA-M
[Cl-].CC1=NNC([N+]#N)=C1N=NC1=CC=C(C)C=C1
C11H11ClN6
null
null
3-methyl-4-[2-(4-methylphenyl)diazen-1-yl]-1H-pyrazole-5-diazonium chloride
null
null
null
InChI=1S/C24H19F2N3O3/c1-13-5-22(30)23(24(13)31)21(29-32)10-19(16-7-17(25)9-18(26)8-16)20(12-28)15-4-2-3-14(6-15)11-27/h2-4,6-9,13,19-20,30,32H,5,10H2,1H3
MVAHRPXBSMTEDY-UHFFFAOYSA-N
CC1CC(O)=C(C(CC(C(C#N)C2=CC(=CC=C2)C#N)C2=CC(F)=CC(F)=C2)=NO)C1=O
C24H19F2N3O3
null
null
3-[1-cyano-2-(3,5-difluorophenyl)-4-(2-hydroxy-4-methyl-5-oxocyclopent-1-en-1-yl)-4-(hydroxyimino)butyl]benzonitrile
null
null
null
InChI=1S/C22H18BrFN6O3/c1-12-18(20(24)29(2)28-12)21(31)27-14-7-5-4-6-13(14)15-8-9-16(19(23)26-15)30-17(10-11-25-30)22(32)33-3/h4-11H,1-3H3,(H,27,31)
MVAJDBXEJFJTFV-UHFFFAOYSA-N
COC(=O)C1=CC=NN1C1=C(Br)N=C(C=C1)C1=C(NC(=O)C2=C(F)N(C)N=C2C)C=CC=C1
C22H18BrFN6O3
null
null
methyl 1-{2-bromo-6-[2-(5-fluoro-1,3-dimethyl-1H-pyrazole-4-amido)phenyl]pyridin-3-yl}-1H-pyrazole-5-carboxylate
null
null
null
InChI=1S/C25H20ClN3O6/c1-2-12-35-17-7-5-6-16(13-17)24-27-14-18(23(31)21(29(33)34)22(30)15-10-11-15)25(32)28(24)20-9-4-3-8-19(20)26/h2-9,13-15,30H,1,10-12H2
MVAJUDYVDBDWNY-UHFFFAOYSA-N
OC(C1CC1)=C(C(=O)C1=CN=C(N(C1=O)C1=C(Cl)C=CC=C1)C1=CC(OCC=C)=CC=C1)[N](=O)=O
C25H20ClN3O6
null
null
3-(2-chlorophenyl)-5-(3-cyclopropyl-3-hydroxy-2-nitroprop-2-enoyl)-2-[3-(prop-2-en-1-yloxy)phenyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C13H16BrNO2S/c1-3-17-13(16)15-5-9-7(2)8-4-11(14)18-12(8)10(9)6-15/h4,7,9-10H,3,5-6H2,1-2H3
MVANLCRYJNQLEK-UHFFFAOYSA-N
CCOC(=O)N1CC2C(C)C3=C(SC(Br)=C3)C2C1
C13H16BrNO2S
CCOC(=O)N1CC2C(C3=C(C2C1)SC(=C3)Br)C
ethyl 2-bromo-4-methyl-4a,5,7,7a-tetrahydro-4H-thieno[1,2]cyclopenta[4,5-a]pyrrole-6-carboxylate
ethyl 4-bromo-7-methyl-3-thia-10-azatricyclo[6.3.0.0²,⁶]undeca-2(6),4-diene-10-carboxylate
null
null
null
InChI=1S/C28H24N4O/c1-19-7-3-4-8-22(19)18-30-28-25-16-21(20-9-5-11-24(15-20)33-2)12-13-26(25)31-27(32-28)23-10-6-14-29-17-23/h3-17H,18H2,1-2H3,(H,30,31,32)
MVAOQOKZYMMJTD-UHFFFAOYSA-N
CC1=CC=CC=C1CNC2=NC(=NC3=C2C=C(C=C3)C4=CC(=CC=C4)OC)C5=CN=CC=C5
C28H24N4O
CC1=CC=CC=C1CNC2=NC(=NC3=C2C=C(C=C3)C4=CC(=CC=C4)OC)C5=CN=CC=C5
6-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-2-pyridin-3-ylquinazolin-4-amine
6-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-2-(pyridin-3-yl)quinazolin-4-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002314","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0002673","CHEMONTID:0000138","CHEMONTID:0001091","CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:000...
{"wo":1,"ep":1,"us":3}
null
InChI=1S/C47H74N14O14/c1-26(2)18-33(44(71)57-32(47(74)75)13-7-9-17-49)59-45(72)34(19-27-10-4-3-5-11-27)60-46(73)36(21-39(65)66)61-43(70)31(14-15-37(51)63)56-42(69)30(12-6-8-16-48)55-38(64)23-53-41(68)35(20-28-22-52-25-54-28)58-40(67)29(50)24-62/h3-5,10-11,22,25-26,29-36,62H,6-9,12-21,23-24,48-50H2,1-2H3,(H2,51,63)(H,52...
MVARJCTWHASJDP-VTGDPKQBSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCCN)C(O)=O
C47H74N14O14
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]acetamido}hexanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-3-phenylpropanamido]-4-methylpentanamido]hexanoic acid
null
null
null
InChI=1S/C46H26O2S/c1-2-12-27(13-3-1)46-45(44-38(48-46)24-23-37-43(44)34-19-8-10-20-36(34)47-37)42-32-17-6-4-15-30(32)41(31-16-5-7-18-33(31)42)28-22-25-40-35(26-28)29-14-9-11-21-39(29)49-40/h1-26H
MVAUQVPBXSZSDL-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=C(C3=C(O2)C=CC4=C3C5=CC=CC=C5O4)C6=C7C=CC=CC7=C(C8=CC=CC=C86)C9=CC1=C(C=C9)SC2=CC=CC=C21
C46H26O2S
C1=CC=C(C=C1)C2=C(C3=C(O2)C=CC4=C3C5=CC=CC=C5O4)C6=C7C=CC=CC7=C(C8=CC=CC=C86)C9=CC1=C(C=C9)SC2=CC=CC=C21
1-(10-dibenzothiophen-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran
4-phenyl-3-(10-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}anthracen-9-yl)-5,10-dioxatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁶]hexadeca-1(9),2(6),3,7,11,13,15-heptaene
null
null
null
InChI=1S/C25H36N2O3/c1-6-9-10-14-20(28)27-16(4)15-26-23(17(27)5)24(29)22(25(26)30)21-18(7-2)12-11-13-19(21)8-3/h11-13,16-17,23,29H,6-10,14-15H2,1-5H3
MVAWTYMRTDSUTN-UHFFFAOYSA-N
CCCCCC(=O)N1C(C)CN2C(C1C)C(O)=C(C2=O)C1=C(CC)C=CC=C1CC
C25H36N2O3
null
null
7-(2,6-diethylphenyl)-2-hexanoyl-8-hydroxy-1,3-dimethyl-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-6-one
null
null
null
InChI=1S/C54H35N3/c1-2-18-36(19-3-1)55-50-33-15-10-26-45(50)53-43(27-16-34-51(53)55)38-21-5-4-20-37(38)39-22-6-13-31-48(39)57-49-32-14-9-25-42(49)44-28-17-35-52(54(44)57)56-46-29-11-7-23-40(46)41-24-8-12-30-47(41)56/h1-35H
MVAWYKNXXINKAQ-UHFFFAOYSA-N
C1=CC=C(C=C1)N1C2=CC=CC=C2C2=C(C=CC=C12)C1=C(C=CC=C1)C1=C(C=CC=C1)N1C2=CC=CC=C2C2=CC=CC(N3C4=CC=CC=C4C4=CC=CC=C34)=C12
C54H35N3
C1=CC=C(C=C1)N1C2=CC=CC=C2C2=C(C=CC=C12)C1=C(C=CC=C1)C1=C(C=CC=C1)N1C2=CC=CC=C2C2=CC=CC(N3C4=CC=CC=C4C4=CC=CC=C34)=C12
null
9-[2'-(9-phenyl-9H-carbazol-4-yl)-[1,1'-biphenyl]-2-yl]-9H-1,9'-bicarbazole
null
null
null
InChI=1S/C15H9F4N5O3/c1-25-9-6-21-14(22-7-9)26-13-10(27-15(17,18)19)2-3-20-12(13)8-4-11(16)24-23-5-8/h2-7H,1H3
MVBBWRMHLCNVFL-UHFFFAOYSA-N
COC1=CN=C(OC2=C(N=CC=C2OC(F)(F)F)C2=CN=NC(F)=C2)N=C1
C15H9F4N5O3
null
null
3-fluoro-5-{3-[(5-methoxypyrimidin-2-yl)oxy]-4-(trifluoromethoxy)pyridin-2-yl}pyridazine
null
null
null
InChI=1S/C24H22F3N3/c1-24(2)12-4-7-17-20(24)22(19-14(25)5-3-6-15(19)26)30-23(29-17)18-11-10-16(27)21(28-18)13-8-9-13/h3,5-6,10-11,13H,4,7-9,12H2,1-2H3
MVBDREZUACFXJH-UHFFFAOYSA-N
CC1(C)CCCC2=NC(=NC(C3=C(F)C=CC=C3F)=C12)C1=CC=C(F)C(=N1)C1CC1
C24H22F3N3
null
null
2-(6-cyclopropyl-5-fluoropyridin-2-yl)-4-(2,6-difluorophenyl)-5,5-dimethyl-5,6,7,8-tetrahydroquinazoline
null
null
null
InChI=1S/C17H16FN5O/c1-17(2,18)10-23-14-5-4-13(21-15(14)22(3)16(23)24)12-9-20-7-6-11(12)8-19/h4-7,9H,10H2,1-3H3
MVBHNEAKTPWZPZ-UHFFFAOYSA-N
CC(C)(CN1C2=C(N=C(C=C2)C3=C(C=CN=C3)C#N)N(C1=O)C)F
C17H16FN5O
CC(C)(CN1C2=C(N=C(C=C2)C3=C(C=CN=C3)C#N)N(C1=O)C)F
3-[1-(2-fluoro-2-methylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]pyridine-4-carbonitrile
3-[1-(2-fluoro-2-methylpropyl)-3-methyl-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-5-yl]pyridine-4-carbonitrile
null
{"us":2,"wo":2}
null
InChI=1S/C37H40NOSi.2Cl.Ti/c1-36(2,3)24-22-29(37(4,5)6)34(39)31(23-24)40(7,8)35-27-19-13-12-18-26(27)32-28-20-14-15-21-30(28)38(33(32)35)25-16-10-9-11-17-25;;;/h9-23,39H,1-8H3;;;/q3*-1;+4/p-1
MVBHTJALBPBZOT-UHFFFAOYSA-M
[Ti+4]12345([C-]6([C]11=[C]2(C2=CC=CC=C2N1C1=CC=CC=C1)[C]31=CC=CC=[C]461)[Si](C1=CC(=CC(=C1[O-]5)C(C)(C)C)C(C)(C)C)(C)C)([Cl-])[Cl-] |c:8,10,17,19,25,35,37,t:6,15,33,(7.56,8.03,;7.61,10.22,;10.29,11.94,;8.98,12.73,;10.36,15,;10.39,16.53,;11.74,17.28,;13.05,16.49,;13.02,14.95,;11.68,14.21,;11.64,12.67,;12.62,12.1,;12.62...
C37H39Cl2NOSiTi
null
null
null
null
null
null
InChI=1S/C17H12F4N2O2/c1-2-3-4-7-13(24)15-12(17(19,20)21)6-5-8-14(15)25-16-22-9-11(18)10-23-16/h1,5-6,8-10H,3-4,7H2
MVBKQOVMOLJAOV-UHFFFAOYSA-N
FC1=CN=C(OC2=C(C(=O)CCCC#C)C(=CC=C2)C(F)(F)F)N=C1
C17H12F4N2O2
null
null
1-{2-[(5-fluoropyrimidin-2-yl)oxy]-6-(trifluoromethyl)phenyl}hex-5-yn-1-one
null
null
null
InChI=1S/C16H9F8NO2S2/c17-14(18)13(11-4-5-25-7-12(11)28-8-15(19,20)21)9-2-1-3-10(6-9)29(26,27)16(22,23)24/h1-7H,8H2
MVBMGHOINBVHAW-UHFFFAOYSA-N
FC(F)=C(C1=CC(=CC=C1)[S](=O)(=O)C(F)(F)F)C1=CC=NC=C1SCC(F)(F)F
C16H9F8NO2S2
null
null
4-[2,2-difluoro-1-(3-trifluoromethanesulfonylphenyl)ethenyl]-3-[(2,2,2-trifluoroethyl)sulfanyl]pyridine
null
null
null
InChI=1S/C16H22O4/c1-2-3-4-5-6-11-20-16(19)10-8-13-7-9-14(17)15(18)12-13/h7-10,12,17-18H,2-6,11H2,1H3/b10-8+
MVBSOBMQLAJJRB-CSKARUKUSA-N
CCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O
C16H22O4
CCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)O
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
heptyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
{"alternativeParents":["CHEMONTID:0003480","CHEMONTID:0000037","CHEMONTID:0000135","CHEMONTID:0000324","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0003626","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000059","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C21H22ClN3O3S/c1-15-4-10-19(11-5-15)29(26,27)25-14-18(23-24-25)13-20(21-3-2-12-28-21)16-6-8-17(22)9-7-16/h4-11,14,20-21H,2-3,12-13H2,1H3/t20-,21-/m0/s1
MVBSXORPPSDCHG-VSVVGSIZSA-N
[H][C@]1(CCCO1)[C@@H](CC1=CN(N=N1)[S](=O)(=O)C1=CC=C(C)C=C1)C1=CC=C(Cl)C=C1
C21H22ClN3O3S
null
null
4-[(2S)-2-(4-chlorophenyl)-2-[(2S)-oxolan-2-yl]ethyl]-1-(4-methylbenzenesulfonyl)-1H-1,2,3-triazole
null
null
null
InChI=1S/C22H25ClN2O4S/c1-4-30(27)10-9-29-21(26)12-19(16-5-7-18(23)8-6-16)20(13-24)17-11-15(2)22(28-3)25-14-17/h5-8,11,14,19-20H,4,9-10,12H2,1-3H3/t19-,20-,30?/m1/s1
MVBWJDLBGFKPGL-DEZIIFOBSA-N
CC[S](=O)CCOC(=O)C[C@@H]([C@H](C#N)C1=CN=C(OC)C(C)=C1)C1=CC=C(Cl)C=C1
C22H25ClN2O4S
null
null
2-(ethanesulfinyl)ethyl (3S,4S)-3-(4-chlorophenyl)-4-cyano-4-(6-methoxy-5-methylpyridin-3-yl)butanoate
null
null
null
InChI=1S/C24H25FN4O5/c1-24(32,12-28(2)3)22(30)27-14(10-26)7-13-8-20-16(9-18(13)25)15-5-6-19-21(17(15)11-33-20)29(4)23(31)34-19/h5-6,8-9,14,32H,7,11-12H2,1-4H3,(H,27,30)/t14?,24-/m0/s1
MVCAEMMVTTZZFR-UUTCKOJZSA-N
CN(C)C[C@](C)(O)C(=O)NC(CC1=C(F)C=C2C(OCC3=C4N(C)C(=O)OC4=CC=C23)=C1)C#N
C24H25FN4O5
CN(C)CC(C)(O)C(=O)NC(CC1=C(F)C=C2C(OCC3=C4N(C)C(=O)OC4=CC=C23)=C1)C#N
null
(2S)-N-(1-cyano-2-{4-fluoro-12-methyl-13-oxo-8,14-dioxa-12-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),2,4,6,10,15-hexaen-5-yl}ethyl)-3-(dimethylamino)-2-hydroxy-2-methylpropanamide
null
null
null
InChI=1S/C15H8BrFIN3O2/c16-9-4-5-19-13(6-9)23-14-11(18)2-1-3-12(14)22-15-20-7-10(17)8-21-15/h1-8H
MVCBARDADDDYRY-UHFFFAOYSA-N
FC1=CN=C(OC2=C(OC3=CC(Br)=CC=N3)C(I)=CC=C2)N=C1
C15H8BrFIN3O2
null
null
2-{2-[(4-bromopyridin-2-yl)oxy]-3-iodophenoxy}-5-fluoropyrimidine
null
null
null
InChI=1S/C19H14F5N3O6S/c1-34(29,30)14-8-13(32-15-4-2-3-6-25-15)10-27(28)17(14)33-16-9-12(5-7-26-16)31-11-18(20,21)19(22,23)24/h2-10H,11H2,1H3
MVCBFISHCDFUEG-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(OC2=CC(OCC(F)(F)C(F)(F)F)=CC=N2)[N](=O)=CC(OC2=CC=CC=N2)=C1
C19H14F5N3O6S
null
null
3-methanesulfonyl-2-{[4-(2,2,3,3,3-pentafluoropropoxy)pyridin-2-yl]oxy}-5-(pyridin-2-yloxy)-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C26H25F5N4O4S/c1-5-37-22-16(12-39-23(22)24(27)28)15-11-18(26(29,30)31)20(10-14(15)3)38-13-17-19(8-7-9-21(17)40-6-2)35-25(36)34(4)32-33-35/h7-12,24H,5-6,13H2,1-4H3
MVCBWCVVEMVIMP-UHFFFAOYSA-N
CCOC1=C(OC=C1C1=CC(=C(OCC2=C(C=CC=C2SCC)N2N=NN(C)C2=O)C=C1C)C(F)(F)F)C(F)F
C26H25F5N4O4S
null
null
1-[2-({4-[5-(difluoromethyl)-4-ethoxyfuran-3-yl]-5-methyl-2-(trifluoromethyl)phenoxy}methyl)-3-(ethylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C48H65N11O14/c1-26(2)18-34(45(69)56-35(44(68)53-27(3)48(72)73)20-29-11-13-31(61)14-12-29)55-43(67)33(15-16-40(63)64)54-39(62)23-51-42(66)36(21-30-22-50-25-52-30)57-46(70)38-10-7-17-59(38)47(71)37(24-60)58-41(65)32(49)19-28-8-5-4-6-9-28/h4-6,8-9,11-14,22,25-27,32-38,60-61H,7,10,15-21,23-24,49H2,1-3H3,(H,50,52)(...
MVCDTTJAZBBIKJ-KMZPNFOHSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(O)=O
C48H65N11O14
null
null
(4S)-4-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]acetamido}-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C26H27N11O2/c1-3-28-12-17-7-4-5-10-20(17)24-29-13-18(14-30-24)31-25(38)22-21(15-39-2)33-36-37(22)19-9-6-8-16(11-19)23-32-26(27)35-34-23/h4-11,13-14,28H,3,12,15H2,1-2H3,(H,31,38)(H3,27,32,34,35)
MVCHTCWWUPXLMY-UHFFFAOYSA-N
CCNCC1=C(C=CC=C1)C1=NC=C(NC(=O)C2=C(COC)N=NN2C2=CC(=CC=C2)C2=NN=C(N)N2)C=N1
C26H27N11O2
null
null
1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-N-(2-{2-[(ethylamino)methyl]phenyl}pyrimidin-5-yl)-4-(methoxymethyl)-1H-1,2,3-triazole-5-carboxamide
null
null
null
InChI=1S/C40H55N5O10/c1-25(2)35(42-39(49)53-7)37(47)41-31(20-27-12-10-9-11-13-27)32(46)23-45(44-38(48)36(26(3)4)43-40(50)54-8)22-28-14-17-30(18-15-28)55-24-29-16-19-33(51-5)34(21-29)52-6/h9-19,21,25-26,31-32,35-36,46H,20,22-24H2,1-8H3,(H,41,47)(H,42,49)(H,43,50)(H,44,48)/t31-,32-,35-,36-/m0/s1
MVCLVZIRFAHDQO-VOIOCNMVSA-N
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)OCC3=CC(=C(C=C3)OC)OC)NC(=O)[C@H](C(C)C)NC(=O)OC)O)NC(=O)OC
C40H55N5O10
CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)OCC3=CC(=C(C=C3)OC)OC)NC(=O)C(C(C)C)NC(=O)OC)O)NC(=O)OC
methyl N-[(2S)-1-[2-[[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
methyl N-[(1S)-1-[N'-({4-[(3,4-dimethoxyphenyl)methoxy]phenyl}methyl)-N'-[(2S,3S)-2-hydroxy-3-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanamido]-4-phenylbutyl]hydrazinecarbonyl]-2-methylpropyl]carbamate
{"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0000014","CHEMONTID:0000188","CHEMONTID:0004111","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001096","CHEMONTID:0004787","CHEMONTID:0001663","CHEMONTID:0001165","CHEMONTID:0001661","CHEMONTID:0001831","CHEMONTID:0003940","CHEMONTID:000027...
{"ca":1,"us":1}
null
InChI=1S/C2H2.Rh/c1-2;/h1H2;/i1D;
MVCNQTWHOKQQNG-RWQOXAPSSA-N
[2H]C=C=[Rh]
C2H2Rh
null
null
[(2-²H₁)ethenylidene]rhodium
null
null
null
InChI=1S/C18H16BrNO3S/c1-20-24(21,22)18-8-2-13(3-9-18)12-23-17-7-5-14-10-16(19)6-4-15(14)11-17/h2-11,20H,12H2,1H3
MVCOYXJOHVTZML-UHFFFAOYSA-N
CNS(=O)(=O)C1=CC=C(C=C1)COC2=CC3=C(C=C2)C=C(C=C3)Br
C18H16BrNO3S
CNS(=O)(=O)C1=CC=C(C=C1)COC2=CC3=C(C=C2)C=C(C=C3)Br
4-[(6-bromonaphthalen-2-yl)oxymethyl]-N-methylbenzenesulfonamide
4-{[(6-bromonaphthalen-2-yl)oxy]methyl}-N-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C22H30N6O2/c1-3-15-13-25-20(26-21(15)29)16-4-5-17(12-16)27-8-10-28(11-9-27)18-6-7-19(24-14-18)22(30)23-2/h6-7,13-14,16-17H,3-5,8-12H2,1-2H3,(H,23,30)(H,25,26,29)/t16-,17+/m1/s1
MVCUGUBMAHNKBO-SJORKVTESA-N
CCC1=CN=C(NC1=O)[C@@H]1CC[C@@H](C1)N1CCN(CC1)C1=CN=C(C=C1)C(=O)NC
C22H30N6O2
CCC1=CN=C(NC1=O)C1CCC(C1)N1CCN(CC1)C1=CN=C(C=C1)C(=O)NC
null
5-{4-[(1S,3R)-3-(5-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)cyclopentyl]piperazin-1-yl}-N-methylpyridine-2-carboxamide
null
null
null
InChI=1S/C35H40N6O6S/c1-5-47-31-10-7-26(45-3)17-29(31)35(40-22-34(23-40)20-39(21-34)25-12-14-38(2)15-13-25)28-16-24(18-36)6-9-30(28)41(33(35)42)48(43,44)27-8-11-32(46-4)37-19-27/h6-11,16-17,19,25H,5,12-15,20-23H2,1-4H3
MVDBOXAAETWWGD-UHFFFAOYSA-N
CCOC1=C(C=C(OC)C=C1)C1(N2CC3(CN(C3)C3CCN(C)CC3)C2)C(=O)N(C2=CC=C(C=C12)C#N)[S](=O)(=O)C1=CN=C(OC)C=C1
C35H40N6O6S
CCOC1=C(C=C(C=C1)OC)C2(C3=C(C=CC(=C3)C#N)N(C2=O)S(=O)(=O)C4=CN=C(C=C4)OC)N5CC6(C5)CN(C6)C7CCN(CC7)C
3-(2-ethoxy-5-methoxyphenyl)-1-(6-methoxypyridin-3-yl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile
3-(2-ethoxy-5-methoxyphenyl)-1-[(6-methoxypyridin-3-yl)sulfonyl]-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxo-2,3-dihydro-1H-indole-5-carbonitrile
null
{"us":1,"wo":1}
null
InChI=1S/C12H11N3O/c13-12(15-16)10-6-7-11(14-8-10)9-4-2-1-3-5-9/h1-8,16H,(H2,13,15)
MVDBZMMRPPDKID-UHFFFAOYSA-N
ONC(=N)C1=CC=C(N=C1)C1=CC=CC=C1
C12H11N3O
ONC(=N)C1=CC=C(N=C1)C1=CC=CC=C1
null
N-hydroxy-6-phenylpyridine-3-carboximidamide
null
null
null
InChI=1S/C27H28FN3O5S/c1-35-22-11-16(10-20(32)13-22)25(33)30-18-6-8-19(9-7-18)31-26(34)24-12-17(28)15-29-27(24)36-21-4-3-5-23(14-21)37-2/h3-5,10-15,18-19,32H,6-9H2,1-2H3,(H,30,33)(H,31,34)/t18-,19+
MVDCLIDWFYTBMF-KDURUIRLSA-N
COC1=CC(O)=CC(=C1)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)C1=C(OC2=CC(SC)=CC=C2)N=CC(F)=C1
C27H28FN3O5S
null
null
5-fluoro-2-[3-(methylsulfanyl)phenoxy]-N-[(1s,4s)-4-(3-hydroxy-5-methoxybenzamido)cyclohexyl]pyridine-3-carboxamide
null
null
null
InChI=1S/C67H113N23O24/c1-35(93)54(90-61(107)42(16-6-11-23-72)81-60(106)43(17-18-51(95)96)80-55(101)38(73)12-2-7-19-68)66(112)84-41(15-5-10-22-71)58(104)85-44(24-36-28-74-33-77-36)62(108)82-39(13-3-8-20-69)57(103)86-45(26-52(97)98)56(102)76-30-50(94)79-48(31-91)64(110)89-49(32-92)65(111)87-46(27-53(99)100)63(109)83-40(...
MVDFYRDHLMDWKF-DJQSOITOSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O
C67H113N23O24
null
null
(4S)-4-{[(1S)-5-amino-1-{[(1S,2R)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl}pentyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-2-carboxyethyl]carba...
null
null
null
InChI=1S/C41H71N15O19/c1-18(48-36(69)22(12-28(45)60)51-33(66)19(44)6-2-4-10-42)32(65)49-20(7-3-5-11-43)34(67)54-25(15-57)39(72)53-24(14-30(47)62)38(71)52-23(13-29(46)61)37(70)50-21(8-9-31(63)64)35(68)55-26(16-58)40(73)56-27(17-59)41(74)75/h18-27,57-59H,2-17,42-44H2,1H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,48,69)(H,49,65)(H...
MVDHCVCDJAJZEG-PXHWIJJFSA-N
C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O
C41H71N15O19
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2,6-diaminohexanamido]propanamido]propanamido]hexanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-4-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C50H57N7O4Si/c1-35-24-25-39-42(30-35)57(33-43(58)55-26-28-60-29-27-55)54-44(39)41-31-51-46-45(52-41)40(47(59)53-49(5,6)34-61-62(7,8)48(2,3)4)32-56(46)50(36-18-12-9-13-19-36,37-20-14-10-15-21-37)38-22-16-11-17-23-38/h9-25,30-32H,26-29,33-34H2,1-8H3,(H,53,59)
MVDJKHWYKLSGPK-UHFFFAOYSA-N
CC1=CC=C2C(=C1)N(CC(=O)N1CCOCC1)N=C2C1=CN=C2N(C=C(C(=O)NC(C)(C)CO[Si](C)(C)C(C)(C)C)C2=N1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C50H57N7O4Si
CC1=CC=C2C(=C1)N(CC(=O)N1CCOCC1)N=C2C1=CN=C2N(C=C(C(=O)NC(C)(C)CO[Si](C)(C)C(C)(C)C)C2=N1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
N-{1-[(tert-butyldimethylsilyl)oxy]-2-methylpropan-2-yl}-2-{6-methyl-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indazol-3-yl}-5-(triphenylmethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000343","CHEMONTID:0000080","CHEMONTID:0002556","CHEMONTID:0002257","CHEMONTID:0000067","CHEMONTID:0002279","CHEMONTID:0000392","CHEMONTID:0003890","CHEMONTID:0004479","CHEMONTID:0001664","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0003200","CHEMONTID:000...
null
null
InChI=1S/C24H13F2N5O/c25-20-11-16(3-4-18(20)14-28)17-5-8-22(21(26)12-17)32-23-9-10-29-24(31-23)30-19-6-1-15(13-27)2-7-19/h1-12H,(H,29,30,31)
MVDJXTFVCBKEGN-UHFFFAOYSA-N
C1=CC(=CC=C1C#N)NC2=NC=CC(=N2)OC3=C(C=C(C=C3)C4=CC(=C(C=C4)C#N)F)F
C24H13F2N5O
C1=CC(=CC=C1C#N)NC2=NC=CC(=N2)OC3=C(C=C(C=C3)C4=CC(=C(C=C4)C#N)F)F
4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-fluorophenyl]-2-fluorobenzonitrile
4'-({2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,3'-difluoro-[1,1'-biphenyl]-4-carbonitrile
null
null
null
InChI=1S/C17H12BrN3S/c1-21-13-5-3-2-4-12(13)14-15(19-17(22)20-16(14)21)10-6-8-11(18)9-7-10/h2-9H,1H3,(H,19,20,22)
MVDNSNKWUJWBQI-UHFFFAOYSA-N
CN1C2=C(C3=CC=CC=C13)C(=NC(=S)N2)C1=CC=C(Br)C=C1
C17H12BrN3S
null
null
4-(4-bromophenyl)-9-methyl-1H,2H,9H-pyrimido[4,5-b]indole-2-thione
null
null
null
InChI=1S/C17H10Cl3NO/c18-11-4-1-9(2-5-11)13-6-3-10-7-12(19)15(14-8-22-14)16(20)17(10)21-13/h1-7,14H,8H2
MVDNYDLXXUJVGX-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C1=NC2=C(C=C1)C=C(Cl)C(C1CO1)=C2Cl
C17H10Cl3NO
null
null
6,8-dichloro-2-(4-chlorophenyl)-7-(oxiran-2-yl)quinoline
null
null
null
InChI=1S/C21H24N2O6/c1-2-28-21(27)22-13-19(25)23-18(12-15-8-10-17(24)11-9-15)20(26)29-14-16-6-4-3-5-7-16/h3-11,18,24H,2,12-14H2,1H3,(H,22,27)(H,23,25)/t18-/m0/s1
MVDPRAJXDFPIQR-SFHVURJKSA-N
CCOC(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)OCC1=CC=CC=C1
C21H24N2O6
CCOC(=O)NCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)OCC1=CC=CC=C1
null
benzyl (2S)-2-{2-[(ethoxycarbonyl)amino]acetamido}-3-(4-hydroxyphenyl)propanoate
null
null
null
InChI=1S/C29H33N7OS/c1-6-19-15-28(20(7-2)14-26(19)35-27(16-30)22(8-3)18(4)31-35)38-17-24-23(21-12-13-21)10-9-11-25(24)36-29(37)34(5)32-33-36/h9-11,14-15,21H,6-8,12-13,17H2,1-5H3
MVDQPAKXJRUBIG-UHFFFAOYSA-N
CCC1=C(C#N)N(N=C1C)C1=CC(CC)=C(SCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1CC
C29H33N7OS
null
null
1-[4-({[2-cyclopropyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)-2,5-diethylphenyl]-4-ethyl-3-methyl-1H-pyrazole-5-carbonitrile
null
null
null
InChI=1S/C50H63N11O12S2/c1-27(2)18-36-48(70)60-39(21-30-22-53-34-11-7-6-10-32(30)34)46(68)55-23-42(64)56-35(16-17-41(52)63)47(69)61-40(50(72)73)26-75-74-25-33(51)44(66)58-37(20-29-12-14-31(62)15-13-29)45(67)54-24-43(65)57-38(49(71)59-36)19-28-8-4-3-5-9-28/h3-15,22,27,33,35-40,53,62H,16-21,23-26,51H2,1-2H3,(H2,52,63)(H,...
MVDWXKSUKSDASK-YJXWTMGESA-N
CC(C)C[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC1=O)C(O)=O
C50H63N11O12S2
null
null
(4R,7S,13S,16S,19S,25S,28R)-28-amino-19-benzyl-7-(2-carbamoylethyl)-25-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-16-(2-methylpropyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octaazacyclononacosane-4-carboxylic acid
null
null
null
InChI=1S/C16H24N3O3S/c1-9-11(13(20)22-6)12(18-14(17-9)23-7)10-8-15(2,3)19(21)16(10,4)5/h10H,8H2,1-7H3
MVDYBFAMONHHCY-UHFFFAOYSA-N
COC(=O)C1=C(C)N=C(SC)N=C1C1CC(C)(C)N([O])C1(C)C
C16H24N3O3S
null
null
{3-[5-(methoxycarbonyl)-6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]-2,2,5,5-tetramethylpyrrolidin-1-yl}oxidanyl
null
null
null
InChI=1S/C25H29ClN4O/c26-21-2-4-22(5-3-21)28-24(31)29-25(9-10-25)11-14-30-13-8-19(17-30)15-18-1-6-23-20(16-18)7-12-27-23/h1-7,12,16,19,27H,8-11,13-15,17H2,(H2,28,29,31)
MVDYMPDLFQDNSW-UHFFFAOYSA-N
ClC1=CC=C(NC(=O)NC2(CCN3CCC(CC4=CC=C5NC=CC5=C4)C3)CC2)C=C1
C25H29ClN4O
null
null
1-(4-chlorophenyl)-3-[1-(2-{3-[(1H-indol-5-yl)methyl]pyrrolidin-1-yl}ethyl)cyclopropyl]urea
null
null
null
InChI=1S/C27H37NO3/c1-5-30-21-10-13-26(3)20(16-21)6-7-22-24-9-8-23(27(24,4)14-11-25(22)26)19(12-15-28)17-31-18(2)29/h6,12,16,22-25H,5,7-11,13-14,17H2,1-4H3/t22-,23+,24-,25-,26-,27+/m0/s1
MVECGUDHDZKYTC-HBEKHWMPSA-N
CCOC1=CC2=CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CC1)C)C)C(=CC#N)COC(=O)C
C27H37NO3
CCOC1=CC2=CCC3C4CCC(C4(CCC3C2(CC1)C)C)C(=CC#N)COC(=O)C
[3-cyano-2-[(8S,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl] acetate
2-[(1S,3aS,3bS,9aR,9bS,11aS)-7-ethoxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-3-cyanoprop-2-en-1-yl acetate
null
null
null
InChI=1S/C82H106N18O26S/c1-42(83)69(113)93-55(6-4-29-86-82(84)85)80(124)100-30-5-7-64(100)79(123)99-63(41-101)78(122)95-59(35-47-14-24-52(105)25-15-47)76(120)96-60(37-67(109)110)72(116)88-40-66(108)91-58(34-46-12-22-51(104)23-13-46)75(119)94-56(32-44-8-18-49(102)19-9-44)71(115)87-39-65(107)90-57(33-45-10-20-50(103)21-1...
MVEDVICXNOAFPM-KWKNJZNSSA-N
CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C82H106N18O26S
null
null
(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-carboxypropanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanami...
null
null
null
InChI=1S/C21H26ClN3O4/c1-2-3-4-7-16-20(22)24-17(19(27)15(11-23)18(26)13-8-9-13)21(28)25(16)12-14-6-5-10-29-14/h13-14,26H,2-10,12H2,1H3
MVEFXSRJAZRIAJ-UHFFFAOYSA-N
CCCCCC1=C(Cl)N=C(C(=O)C(C#N)=C(O)C2CC2)C(=O)N1CC1CCCO1
C21H26ClN3O4
null
null
2-{6-chloro-3-oxo-4-[(oxolan-2-yl)methyl]-5-pentyl-3,4-dihydropyrazine-2-carbonyl}-3-cyclopropyl-3-hydroxyprop-2-enenitrile
null
null
null
InChI=1S/C18H11Cl2F6N5S/c1-30-4-2-3-10(30)8-28-16-15(32-18(24,25)26)13(7-27)29-31(16)14-11(19)5-9(6-12(14)20)17(21,22)23/h2-6,28H,8H2,1H3
MVEHRJGDGYECOZ-UHFFFAOYSA-N
CN1C=CC=C1CNC1=C(SC(F)(F)F)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N
C18H11Cl2F6N5S
null
null
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-{[(1-methyl-1H-pyrrol-2-yl)methyl]amino}-4-[(trifluoromethyl)sulfanyl]-1H-pyrazole-3-carbonitrile
null
null
null
InChI=1S/C14H20FN/c15-8-11-16-9-6-14(7-10-16)12-13-4-2-1-3-5-13/h1-5,14H,6-12H2/i15-1
MVEICCGKNRIKFI-HUYCHCPVSA-N
[18F]CCN1CCC(CC2=CC=CC=C2)CC1
C14H20FN
null
null
4-benzyl-1-[2-(¹⁸F)fluoroethyl]piperidine
null
null
null
InChI=1S/C16H16ClF3N2O2S2/c1-3-8-25(23)14-10-21-9-13(17)15(14)22(2)11-4-6-12(7-5-11)26(24)16(18,19)20/h4-7,9-10H,3,8H2,1-2H3
MVEJKKGMBIJAAW-UHFFFAOYSA-N
CCC[S](=O)C1=CN=CC(Cl)=C1N(C)C1=CC=C(C=C1)[S](=O)C(F)(F)F
C16H16ClF3N2O2S2
null
null
3-chloro-N-methyl-5-(propane-1-sulfinyl)-N-(4-trifluoromethanesulfinylphenyl)pyridin-4-amine
null
null
null
InChI=1S/C32H53N13O11/c1-15(2)9-21(29(53)41-16(3)31(55)56)42-24(47)13-39-27(51)20(6-7-23(34)46)44-30(54)22(11-25(48)49)45-28(52)19(5-4-8-38-32(35)36)43-26(50)18(33)10-17-12-37-14-40-17/h12,14-16,18-22H,4-11,13,33H2,1-3H3,(H2,34,46)(H,37,40)(H,39,51)(H,41,53)(H,42,47)(H,43,50)(H,44,54)(H,45,52)(H,48,49)(H,55,56)(H4,35,3...
MVEMYKNVFDEVIM-PLOPKLDOSA-N
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)N[C@@H](C)C(O)=O
C32H53N13O11
null
null
(3S)-3-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-5-carbamimidamidopentanamido]-3-{[(1S)-3-carbamoyl-1-[({[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]propyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C20H23N3O5/c1-11(6-9-17(25)26)21-19(27)16-10-14-5-3-4-13-7-8-15(22-12(2)24)20(28)23(16)18(13)14/h3-6,9,11,15-16H,7-8,10H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)/t11?,15-,16-/m0/s1
MVESTKSCTVPHJN-BPWRPNSKSA-N
CC(NC(=O)[C@@H]1CC2=CC=CC3=C2N1C(=O)[C@H](CC3)NC(C)=O)C=CC(O)=O
C20H23N3O5
CC(NC(=O)C1CC2=CC=CC3=C2N1C(=O)C(CC3)NC(C)=O)C=CC(O)=O
null
4-{[(2S,11S)-11-acetamido-12-oxo-1-azatricyclo[6.4.1.0⁴,¹³]trideca-4,6,8(13)-trien-2-yl]formamido}pent-2-enoic acid
null
null
null
InChI=1S/C13H17ClN2O6S/c1-13(2,3)22-12(18)16-23(19,20)15-8-5-6-10(14)9(7-8)11(17)21-4/h5-7,15H,1-4H3,(H,16,18)
MVEVKEWISMRGBA-UHFFFAOYSA-N
COC(=O)C1=CC(N[S](=O)(=O)NC(=O)OC(C)(C)C)=CC=C1Cl
C13H17ClN2O6S
CC(C)(C)OC(=O)NS(=O)(=O)NC1=CC(=C(C=C1)Cl)C(=O)OC
methyl 2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]benzoate
methyl 5-[({[(tert-butoxy)carbonyl]amino}sulfonyl)amino]-2-chlorobenzoate
null
null
null
InChI=1S/C13H19N2O6PS/c1-4-20-22(19,21-5-2)23-10-13(16)14(3)11-8-6-7-9-12(11)15(17)18/h6-9H,4-5,10H2,1-3H3
MVEVPHOHMWSVKI-UHFFFAOYSA-N
CCO[P](=O)(OCC)SCC(=O)N(C)C1=C(C=CC=C1)[N](=O)=O
C13H19N2O6PS
null
null
diethyl ({[methyl(2-nitrophenyl)carbamoyl]methyl}sulfanyl)phosphonate
null
null
null
InChI=1S/C24H22F3N7O2S/c1-5-37-22-12-29-15(3)33(22)20-10-18(24(25,26)27)21(9-14(20)2)36-13-17-16(11-28)7-6-8-19(17)34-23(35)32(4)30-31-34/h6-10,12H,5,13H2,1-4H3
MVEWXPBRQDXSBL-UHFFFAOYSA-N
CCSC1=CN=C(C)N1C1=CC(=C(OCC2=C(C=CC=C2C#N)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C24H22F3N7O2S
null
null
2-({4-[5-(ethylsulfanyl)-2-methyl-1H-imidazol-1-yl]-5-methyl-2-(trifluoromethyl)phenoxy}methyl)-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C21H19F3N2O2/c1-2-16(14-4-3-5-15(10-14)28-21(22,23)24)19-17(13-6-7-13)11-25-12-18(19)20-26-8-9-27-20/h3-5,8-13,16H,2,6-7H2,1H3
MVFAWARFYZGAEZ-UHFFFAOYSA-N
CCC(C1=CC(OC(F)(F)F)=CC=C1)C1=C(C=NC=C1C1CC1)C1=NC=CO1
C21H19F3N2O2
null
null
3-cyclopropyl-5-(1,3-oxazol-2-yl)-4-{1-[3-(trifluoromethoxy)phenyl]propyl}pyridine
null
null
null
InChI=1S/C10H5BrClF/c11-8-5-7(12)4-6-2-1-3-9(13)10(6)8/h1-5H
MVFCHROAGRWANH-UHFFFAOYSA-N
C1=CC2=CC(=CC(=C2C(=C1)F)Br)Cl
C10H5BrClF
C1=CC2=CC(=CC(=C2C(=C1)F)Br)Cl
1-bromo-3-chloro-8-fluoronaphthalene
1-bromo-3-chloro-8-fluoronaphthalene
null
null
null
InChI=1S/C15H22O3/c1-9-5-4-6-15(17)8-12-11(7-14(9,15)3)10(2)13(16)18-12/h9,12,17H,4-8H2,1-3H3/t9-,12+,14+,15-/m0/s1
MVFHOCUIRUKOFG-FFFUXKDYSA-N
[H][C@@]12C[C@@]3(O)CCC[C@H](C)[C@@]3(C)CC1=C(C)C(=O)O2
C15H22O3
CC1CCCC2(C1(CC3=C(C(=O)OC3C2)C)C)O
(4aR,5S,8aS,9aR)-8a-hydroxy-3,4a,5-trimethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
(4aR,5S,8aS,9aR)-8a-hydroxy-3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
{"alternativeparents":["CHEMONTID:0002047","CHEMONTID:0001550","CHEMONTID:0001634","CHEMONTID:0002223","CHEMONTID:0001670","CHEMONTID:0003626","CHEMONTID:0000050","CHEMONTID:0001292","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000259","directp...
null
null
InChI=1S/C62H40N4/c1-5-17-41(18-6-1)44-29-33-47(34-30-44)60-64-61(48-35-31-45(32-36-48)42-19-7-2-8-20-42)66-62(65-60)51-38-49(43-21-9-3-10-22-43)37-50(39-51)55-40-56-58(53-26-14-13-25-52(53)55)54-27-15-16-28-57(54)63-59(56)46-23-11-4-12-24-46/h1-40H
MVFISNIWLFDVKC-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=NC(=N3)C4=CC(=CC(=C4)C5=CC6=C(C7=CC=CC=C75)C8=CC=CC=C8N=C6C9=CC=CC=C9)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C62H40N4
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=NC(=N3)C4=CC(=CC(=C4)C5=CC6=C(C7=CC=CC=C75)C8=CC=CC=C8N=C6C9=CC=CC=C9)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
8-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylphenyl]-6-phenylbenzo[k]phenanthridine
2,4-bis({[1,1'-biphenyl]-4-yl})-6-(5-{6-phenylbenzo[k]phenanthridin-8-yl}-[1,1'-biphenyl]-3-yl)-1,3,5-triazine
null
{"us":1}
null
InChI=1S/C17H16F3N3O3/c1-16(2,25-13(24)8-3-4-9-21)12-7-5-6-11(10-12)14-22-15(26-23-14)17(18,19)20/h5-7,10H,3-4,8H2,1-2H3
MVFMBOQHDKRBFZ-UHFFFAOYSA-N
CC(C)(OC(=O)CCCC#N)C1=CC=CC(=C1)C1=NOC(=N1)C(F)(F)F
C17H16F3N3O3
null
null
2-{3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}propan-2-yl 4-cyanobutanoate
null
null
null
InChI=1S/C13H9IN4O2S/c1-19-8-6-16-13(17-7-8)20-12-9(14)2-4-15-11(12)10-3-5-18-21-10/h2-7H,1H3
MVFNXSOWSSGCCF-UHFFFAOYSA-N
COC1=CN=C(OC2=C(N=CC=C2I)C2=CC=NS2)N=C1
C13H9IN4O2S
null
null
2-{[4-iodo-2-(1,2-thiazol-5-yl)pyridin-3-yl]oxy}-5-methoxypyrimidine
null
null
null
InChI=1S/C12H10O3/c13-6-8-5-7-1-2-10-9(3-4-15-10)11(7)12(8)14/h1-2,6,13H,3-5H2
MVFOSEYQEZJAEH-UHFFFAOYSA-N
OC=C1CC2=C(C1=O)C1=C(OCC1)C=C2
C12H10O3
null
null
7-(hydroxymethylidene)-1H,2H,6H,7H,8H-indeno[5,4-b]furan-8-one
null
null
null
InChI=1S/C10H5N5O4/c16-8-6-2-1-5(15(18)19)3-7(6)9(17)14(8)10-11-4-12-13-10/h1-4H,(H,11,12,13)
MVFPNTZENLNYJV-UHFFFAOYSA-N
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)N(C2=O)C3=NC=NN3
C10H5N5O4
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)N(C2=O)C3=NC=NN3
5-nitro-2-(1H-1,2,4-triazol-5-yl)isoindole-1,3-dione
5-nitro-2-(4H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione
null
null
null
InChI=1S/C27H26N2/c28-26(22-7-3-1-4-8-22)24-15-11-20(12-16-24)19-21-13-17-25(18-14-21)27(29)23-9-5-2-6-10-23/h1-18,26-27H,19,28-29H2
MVFPUUMOEQMBQC-UHFFFAOYSA-N
NC(C1=CC=CC=C1)C1=CC=C(CC2=CC=C(C=C2)C(N)C2=CC=CC=C2)C=C1
C27H26N2
NC(C1=CC=CC=C1)C1=CC=C(CC2=CC=C(C=C2)C(N)C2=CC=CC=C2)C=C1
null
1-[4-({4-[amino(phenyl)methyl]phenyl}methyl)phenyl]-1-phenylmethanamine
null
null
null
InChI=1S/C19H18ClF2N3O2/c20-15-4-3-12(7-17(15)27-10-13-8-19(13,21)22)18(26)25-24-16-5-6-23-9-14(16)11-1-2-11/h3-7,9,11,13H,1-2,8,10H2,(H,23,24)(H,25,26)
MVFRBNBDHBHUDL-UHFFFAOYSA-N
FC1(F)CC1COC1=C(Cl)C=CC(=C1)C(=O)NNC1=CC=NC=C1C1CC1
C19H18ClF2N3O2
null
null
4-chloro-N'-(3-cyclopropylpyridin-4-yl)-3-[(2,2-difluorocyclopropyl)methoxy]benzohydrazide
null
null
null
InChI=1S/C18H16N2OS/c1-21-14-8-6-13(7-9-14)16-10-11-22-12-18-19-15-4-2-3-5-17(15)20(16)18/h2-10H,11-12H2,1H3
MVFRHKJSGCJQKD-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=CCSCC2=NC3=CC=CC=C3N12
C18H16N2OS
null
null
14-(4-methoxyphenyl)-11-thia-1,8-diazatricyclo[7.5.0.0²,⁷]tetradeca-2,4,6,8,13-pentaene
null
null
null
InChI=1S/C15H13ClF4N2O3/c1-7(2)5-11(23)24-12(16)8-3-4-9(10(17)6-8)13-21-14(25-22-13)15(18,19)20/h3-4,6-7,12H,5H2,1-2H3
MVFYEGKPSNTACE-UHFFFAOYSA-N
CC(C)CC(=O)OC(Cl)C1=CC(F)=C(C=C1)C1=NOC(=N1)C(F)(F)F
C15H13ClF4N2O3
null
null
chloro({3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl})methyl 3-methylbutanoate
null
null
null
InChI=1S/C14H16Cl2N2O2/c1-4-14(13(19)17-3)8(2)12(18-20-14)9-5-10(15)7-11(16)6-9/h5-8H,4H2,1-3H3,(H,17,19)
MVGAQRCZXFWICF-UHFFFAOYSA-N
CCC1(ON=C(C1C)C1=CC(Cl)=CC(Cl)=C1)C(=O)NC
C14H16Cl2N2O2
null
null
3-(3,5-dichlorophenyl)-5-ethyl-N,4-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C23H19F7N6O4S/c1-34-18(19(20(31-34)39-4)40-23(28,29)30)11-8-16(38-3)17(9-13(11)22(25,26)27)41-10-12-14(24)6-5-7-15(12)36-21(37)35(2)32-33-36/h5-9H,10H2,1-4H3
MVGBADLVXKTOEQ-UHFFFAOYSA-N
COC1=NN(C)C(=C1OC(F)(F)F)C1=C(C=C(SCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C(OC)=C1)C(F)(F)F
C23H19F7N6O4S
null
null
1-{3-fluoro-2-[({2-methoxy-4-[3-methoxy-1-methyl-4-(trifluoromethoxy)-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenyl}sulfanyl)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H28NO6PS/c1-6-20-12(16)7-9-22(18,19)11(8-10-23-5)15-13(17)21-14(2,3)4/h11H,6-10H2,1-5H3,(H,15,17)(H,18,19)
MVGFQMHRYZAPMT-UHFFFAOYSA-N
CCOC(=O)CC[P](O)(=O)C(CCSC)NC(=O)OC(C)(C)C
C14H28NO6PS
CCOC(=O)CCP(=O)(C(CCSC)NC(=O)OC(C)(C)C)O
(3-ethoxy-3-oxopropyl)-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]phosphinic acid
(1-{[(tert-butoxy)carbonyl]amino}-3-(methylsulfanyl)propyl)(3-ethoxy-3-oxopropyl)phosphinic acid
null
null
null
InChI=1S/C21H21BrF2N2O5S2/c1-6-26-17(27)14(15(16(22)25-26)30-20(28)31-21(2,3)4)13-11-9-10(29-19(23)24)7-8-12(11)33-18(13)32-5/h7-9,19H,6H2,1-5H3
MVGGQLKVQWRJBA-UHFFFAOYSA-N
CCN1N=C(Br)C(OC(=O)OC(C)(C)C)=C(C2=C(SC)SC3=CC=C(OC(F)F)C=C23)C1=O
C21H21BrF2N2O5S2
CCN1N=C(Br)C(OC(=O)OC(C)(C)C)=C(C2=C(SC)SC3=CC=C(OC(F)F)C=C23)C1=O
null
3-bromo-5-[5-(difluoromethoxy)-2-(methylsulfanyl)-1-benzothiophen-3-yl]-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl tert-butyl carbonate
null
null
null
InChI=1S/C22H21FN2.C11H10ClN3OS/c1-21(2)19-16(9-7-10-17(19)23)20(25-22(21,3)4)15-12-14-8-5-6-11-18(14)24-13-15;1-6-3-4-8(5-9(6)12)13-11(16)10-7(2)14-15-17-10/h5-13H,1-4H3;3-5H,1-2H3,(H,13,16)
MVGMOEHSMTWWGO-UHFFFAOYSA-N
CC1=C(SN=N1)C(=O)NC1=CC(Cl)=C(C)C=C1.CC1(C)N=C(C2=CC3=C(C=CC=C3)N=C2)C2=CC=CC(F)=C2C1(C)C
C33H31ClFN5OS
null
null
3-(5-fluoro-3,3,4,4-tetramethyl-3,4-dihydroisoquinolin-1-yl)quinoline; N-(3-chloro-4-methylphenyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
null
null
null
InChI=1S/C59H82N10O17/c1-8-33(6)50(58(84)68-46(59(85)86)25-32(4)5)69-57(83)44(28-37-16-20-39(71)21-17-37)66-55(81)43(26-35-12-10-9-11-13-35)65-56(82)45(29-49(75)76)67-54(80)41(24-31(2)3)63-47(72)30-61-53(79)42(27-36-14-18-38(70)19-15-36)64-51(77)34(7)62-52(78)40(60)22-23-48(73)74/h9-21,31-34,40-46,50,70-71H,8,22-30,60H...
MVGRWJSOTDAJJW-MNGSBFQSSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
C59H82N10O17
null
null
(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-4-methylpentanamido]-3-carboxypropanamido]-3-phenylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C18H16O3/c1-21-18(20)12-11-17(19)16-10-6-5-9-15(16)13-14-7-3-2-4-8-14/h2-12H,13H2,1H3
MVGZJEZOOPZCGO-UHFFFAOYSA-N
COC(=O)C=CC(=O)C1=C(CC2=CC=CC=C2)C=CC=C1
C18H16O3
COC(=O)C=CC(=O)C1=CC=CC=C1CC2=CC=CC=C2
methyl 4-(2-benzylphenyl)-4-oxobut-2-enoate
methyl 4-(2-benzylphenyl)-4-oxobut-2-enoate
null
{"ep":1}
null
InChI=1S/C24H16F5N7O3S/c1-3-40(38,39)22-20(32-19-7-5-16(33-35(19)22)17-10-13(12-30)8-9-31-17)36-21(37)15-11-14(4-6-18(15)34(36)2)23(25,26)24(27,28)29/h4-11H,3H2,1-2H3
MVGZJTCRZJLVSV-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=NN12)C1=CC(=CC=N1)C#N)N1N(C)C2=CC=C(C=C2C1=O)C(F)(F)C(F)(F)F
C24H16F5N7O3S
null
null
2-[3-(ethanesulfonyl)-2-[1-methyl-3-oxo-5-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-indazol-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyridine-4-carbonitrile
null
null
null
InChI=1S/C31H48N6O8/c1-19(2)26-30(44)37(6)23(18-45-13-8-7-12-34-31(3,4)5)29(43)33-17-24(38)35-22(15-25(39)40)28(42)32-16-20-10-9-11-21(14-20)27(41)36-26/h9-11,14,19,22-23,26,34H,7-8,12-13,15-18H2,1-6H3,(H,32,42)(H,33,43)(H,35,38)(H,36,41)(H,39,40)/t22-,23+,26+/m0/s1
MVHANPQUSGUUHY-PPJWLVRDSA-N
CC(C)[C@H]1NC(=O)C2=CC(CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](COCCCCNC(C)(C)C)N(C)C1=O)=CC=C2
C31H48N6O8
CC(C)C1NC(=O)C2=CC(CNC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(COCCCCNC(C)(C)C)N(C)C1=O)=CC=C2
null
2-[(5S,11R,14R)-11-{[4-(tert-butylamino)butoxy]methyl}-12-methyl-4,7,10,13,16-pentaoxo-14-(propan-2-yl)-3,6,9,12,15-pentaazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-5-yl]acetic acid
null
null
null
InChI=1S/C30H25F9O6S/c1-43-26(40)45-21-13-15-27(16-14-21,46(41,42)22-11-9-20(31)10-12-22)18-5-7-19(8-6-18)28(29(34,35)36,30(37,38)39)44-17-23-24(32)3-2-4-25(23)33/h2-12,21H,13-17H2,1H3
MVHDRTIRTKTTGT-UHFFFAOYSA-N
COC(=O)OC1CCC(CC1)(C2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)OCC3=C(C=CC=C3F)F)S(=O)(=O)C4=CC=C(C=C4)F
C30H25F9O6S
COC(=O)OC1CCC(CC1)(C2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)OCC3=C(C=CC=C3F)F)S(=O)(=O)C4=CC=C(C=C4)F
[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl] methyl carbonate
4-(4-{2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl}phenyl)-4-(4-fluorobenzenesulfonyl)cyclohexyl methyl carbonate
null
{"wo":1}
null
InChI=1S/C10H12OS/c1-2-12-10(8-11)9-6-4-3-5-7-9/h2-7,10-11H,1,8H2
MVHFATLBTMAMAJ-UHFFFAOYSA-N
C=CSC(CO)C1=CC=CC=C1
C10H12OS
C=CSC(CO)C1=CC=CC=C1
2-ethenylsulfanyl-2-phenylethanol
2-(ethenylsulfanyl)-2-phenylethan-1-ol
null
null
null
InChI=1S/C21H20F2N6O3S2/c1-4-33-17-7-5-6-16(29-21(30)28(2)26-27-29)13(17)10-32-20-25-15(11-34-20)14-9-8-12(18(22)23)19(24-14)31-3/h5-9,11,18H,4,10H2,1-3H3
MVHFCFDMLBJRGU-UHFFFAOYSA-N
CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=CS1)C1=CC=C(C(F)F)C(OC)=N1
C21H20F2N6O3S2
null
null
1-{2-[({4-[5-(difluoromethyl)-6-methoxypyridin-2-yl]-1,3-thiazol-2-yl}oxy)methyl]-3-(ethylsulfanyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H22N.C17H10NO.C13H12N.Ir/c1-15(2)16-12-13-21(24-14-16)19-10-7-9-18-17-8-5-6-11-20(17)23(3,4)22(18)19;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-9,11-15H,1-4H3;1-7,9-11H;3-6,8-9H,1-2H3;/q3*-1;+3/i;;1D3,2D3,3D,4D,5D,6D,8D,9D;
MVHHNRAUHGMXGI-DGLUXWIBSA-N
C12=C3C4=CC=CC=[N]4[Ir+3]456([C-]3=CC=C1C1=CC=CC=C1O2)[C-]1=CC=C2C3=CC=CC=C3C(C2=C1C1=CC=C(C=[N]41)C(C)C)(C)C.C1(C2=C([2H])C(=C(C([2H])([2H])[2H])C(=[N]52)[2H])[2H])=C([2H])C(=C(C([2H])([2H])[2H])C(=[C-]61)[2H])[2H]
C53H44IrN3O
null
null
null
null
null
null
InChI=1S/C13H18N4O3/c1-2-4-9-5-3-6-11-15-10(8-18)13(17(9)11)14-7-12(19)16-20/h3,5-6,14,18,20H,2,4,7-8H2,1H3,(H,16,19)
MVHJKWNUDRFWFO-UHFFFAOYSA-N
CCCC1=CC=CC2=NC(=C(N21)NCC(=O)NO)CO
C13H18N4O3
CCCC1=CC=CC2=NC(=C(N21)NCC(=O)NO)CO
N-hydroxy-2-[[2-(hydroxymethyl)-5-propylimidazo[1,2-a]pyridin-3-yl]amino]acetamide
N-hydroxy-2-{[2-(hydroxymethyl)-5-propylimidazo[1,2-a]pyridin-3-yl]amino}acetamide
null
null
null
InChI=1S/C36H54N4O6/c1-6-10-13-17-29-33(35(42)43)28(25-20-30(44-5)34-31(21-25)45-24-46-34)22-39(29)23-32(41)40(27(15-11-7-2)16-12-8-3)36-37-19-18-26(38-36)14-9-4/h18-21,27-29,33H,6-17,22-24H2,1-5H3,(H,42,43)/t28-,29+,33-/m1/s1
MVHKAKAZMOWDTF-ZLWRCJDJSA-N
CCCCC[C@H]1[C@@H]([C@H](CN1CC(=O)N(C(CCCC)CCCC)C1=NC=CC(CCC)=N1)C1=CC(OC)=C2OCOC2=C1)C(O)=O
C36H54N4O6
CCCCCC1C(C(CN1CC(=O)N(C(CCCC)CCCC)C1=NC=CC(CCC)=N1)C1=CC(OC)=C2OCOC2=C1)C(O)=O
null
(2S,3R,4S)-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-{[(nonan-5-yl)(4-propylpyrimidin-2-yl)carbamoyl]methyl}-2-pentylpyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C18H12N2O4S/c19-8-3-4-10(21)14-12(8)18(24)15-13(17(14)23)9(20)6-7(16(15)22)11-2-1-5-25-11/h1-6,21-22H,19-20H2
MVHMAHRPSUCUCD-UHFFFAOYSA-N
NC1=C2C(=O)C3=C(O)C(=CC(N)=C3C(=O)C2=C(O)C=C1)C1=CC=CS1
C18H12N2O4S
null
null
4,8-diamino-1,5-dihydroxy-2-(thiophen-2-yl)-9,10-dihydroanthracene-9,10-dione
null
null
null
InChI=1S/C34H36F2N6O2/c1-4-6-28-29-32(30(36)31(38-28)27-15-25(43)13-20-8-9-21(35)14-26(20)27)39-34(44-18-24-7-5-12-42(24)19(2)3)40-33(29)41-16-22-10-11-23(17-41)37-22/h8-9,13-15,19,22-24,37,43H,5,7,10-12,16-18H2,1-3H3
MVHQREWOEZRKTH-UHFFFAOYSA-N
CC#CC1=NC(=C(F)C2=C1C(=NC(OCC1CCCN1C(C)C)=N2)N1CC2CCC(C1)N2)C1=CC(O)=CC2=C1C=C(F)C=C2
C34H36F2N6O2
null
null
4-(4-{3,8-diazabicyclo[3.2.1]octan-3-yl}-8-fluoro-5-(prop-1-yn-1-yl)-2-{[1-(propan-2-yl)pyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-6-fluoronaphthalen-2-ol
null
null
null
InChI=1S/C16H13BrF2IN5OS/c1-3-27-15-13(23-16-22-12(20)10(17)7-25(15)16)24(2)14(26)9-4-8(11(18)19)5-21-6-9/h4-7,11H,3H2,1-2H3
MVHZLRFJDLUROH-UHFFFAOYSA-N
CCSC1=C(N=C2N=C(I)C(Br)=CN12)N(C)C(=O)C1=CN=CC(=C1)C(F)F
C16H13BrF2IN5OS
null
null
N-[6-bromo-3-(ethylsulfanyl)-7-iodoimidazo[1,2-a]pyrimidin-2-yl]-5-(difluoromethyl)-N-methylpyridine-3-carboxamide
null
null
null
InChI=1S/C18H15ClF3N3/c1-3-15-17(23-16-7-5-11(21)9-14(16)22)18(25(2)24-15)12-6-4-10(20)8-13(12)19/h4-9,23H,3H2,1-2H3
MVHZTYNCVFYLEX-UHFFFAOYSA-N
CCC1=NN(C)C(=C1NC1=C(F)C=C(F)C=C1)C1=C(Cl)C=C(F)C=C1
C18H15ClF3N3
null
null
5-(2-chloro-4-fluorophenyl)-N-(2,4-difluorophenyl)-3-ethyl-1-methyl-1H-pyrazol-4-amine
null
null
null
InChI=1S/C22H22ClF3N4O3/c23-18-14-6-11(10-1-2-10)8-16(22(24,25)26)30(14)27-19(18)21(33)28-3-4-29(17(31)9-28)15-7-12-5-13(12)20(15)32/h6,8,10,12-13,15,20,32H,1-5,7,9H2/t12-,13-,15+,20-/m1/s1
MVIDQQZWMHRXFV-LNFCAHBASA-N
C1CC1C2=CC3=C(C(=NN3C(=C2)C(F)(F)F)C(=O)N4CCN(C(=O)C4)[C@H]5C[C@H]6C[C@H]6[C@H]5O)Cl
C22H22ClF3N4O3
O=C(c1nn2c(C(F)(F)F)cc(C3CC3)cc2c1Cl)N1CCN([C@H]2C[C@H]3C[C@H]3[C@H]2O)C(=O)C1
4-[3-chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-[(1R,2R,3S,5R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]piperazin-2-one
4-[3-chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-[(1R,2R,3S,5R)-2-hydroxybicyclo[3.1.0]hexan-3-yl]piperazin-2-one
{"alternativeParents":["CHEMONTID:0000304","CHEMONTID:0004817","CHEMONTID:0004207","CHEMONTID:0003357","CHEMONTID:0000089","CHEMONTID:0001030","CHEMONTID:0003888","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0001292","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:000415...
{"wo":1}
null
InChI=1S/C24H19Cl2N3O4/c1-15-10-17(13-28-24(15)26)21(12-27)20(19-4-2-3-5-22(19)29(31)32)11-23(30)33-14-16-6-8-18(25)9-7-16/h2-10,13,20-21H,11,14H2,1H3/t20-,21-/m0/s1
MVIILBIFJIFTQQ-SFTDATJTSA-N
CC1=CC(=CN=C1Cl)[C@H](C#N)[C@@H](CC(=O)OCC1=CC=C(Cl)C=C1)C1=C(C=CC=C1)[N](=O)=O
C24H19Cl2N3O4
null
null
(4-chlorophenyl)methyl (3R,4R)-4-(6-chloro-5-methylpyridin-3-yl)-4-cyano-3-(2-nitrophenyl)butanoate
null
null
null
InChI=1S/C30H22N8O/c1-18-16-38(17-33-18)29-24-13-27(35-25(24)9-10-32-29)28-23-12-20(7-8-26(23)36-37-28)21-11-22(15-31-14-21)34-30(39)19-5-3-2-4-6-19/h2-17,35H,1H3,(H,34,39)(H,36,37)
MVIMDXRIALURCZ-UHFFFAOYSA-N
CC1=CN(C=N1)C2=NC=CC3=C2C=C(N3)C4=NNC5=C4C=C(C=C5)C6=CC(=CN=C6)NC(=O)C7=CC=CC=C7
C30H22N8O
CC1=CN(C=N1)C2=NC=CC3=C2C=C(N3)C4=NNC5=C4C=C(C=C5)C6=CC(=CN=C6)NC(=O)C7=CC=CC=C7
N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-yl]benzamide
N-(5-{3-[4-(4-methyl-1H-imidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl}pyridin-3-yl)benzamide
null
null
null
InChI=1S/C25H15BrF10N2O2S.C7H14N4O3/c1-38(21(40)13-6-3-2-4-7-13)16-9-5-8-14(10-16)20(39)37-19-17(26)11-15(12-18(19)41-25(34,35)36)22(27,23(28,29)30)24(31,32)33;1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h2-12H,1H3,(H,37,39);6H,2-5H2,1H3,(H2,8,9,10)
MVINWFCVJAJPOI-UHFFFAOYSA-N
CNC(N[N](=O)=O)=NCC1CCOC1.CN(C(=O)C1=CC=CC=C1)C1=CC=CC(=C1)C(=O)NC1=C(SC(F)(F)F)C=C(C=C1Br)C(F)(C(F)(F)F)C(F)(F)F
C32H29BrF10N6O5S
null
null
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-[(trifluoromethyl)sulfanyl]phenyl]-3-(N-methylbenzamido)benzamide; N-methyl-N'-nitro-N''-[(oxolan-3-yl)methyl]guanidine
null
null
null
InChI=1S/C17H13Cl3N8O2/c1-9-15(19)22-23-27(9)14-7-6-13(16(20)21-14)30-8-10-11(18)4-3-5-12(10)28-17(29)26(2)24-25-28/h3-7H,8H2,1-2H3
MVIRNKRYWJPGCR-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)N=C(C=C2)N2N=NC(Cl)=C2C)C(Cl)=CC=C1
C17H13Cl3N8O2
null
null
1-[3-chloro-2-({[2-chloro-6-(4-chloro-5-methyl-1H-1,2,3-triazol-1-yl)pyridin-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null