Datasets:
PatSnap
/
chemical-structure

Dataset card Data Studio Files
xet
 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/C12H20O2/c1-2-3-4-8-11(13)10-7-5-6-9-12(10)14/h10H,2-9H2,1H3
MVSJGHNTDUMJJZ-UHFFFAOYSA-N
CCCCCC(=O)C1CCCCC1=O
C12H20O2
CCCCCC(=O)C1CCCCC1=O
2-hexanoylcyclohexan-1-one
2-hexanoylcyclohexan-1-one
{"alternativeParents":["CHEMONTID:0003487","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003926","intermediateNodes":["CHEMONTID:0000133"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0001831","substituents":["1,3-diketone","Cyclic k...
null
null
InChI=1S/C28H31F3N8O3/c1-27(15-40)25(41)39-12-4-5-18-22(39)24(38(27)3)36-26(34-18)33-14-16-6-11-21(32-13-16)42-19-9-10-20(28(29,30)31)35-23(19)37(2)17-7-8-17/h6,9-11,13,17,40H,4-5,7-8,12,14-15H2,1-3H3,(H,33,34,36)/t27-/m0/s1
MVSLWAJIONLKNZ-MHZLTWQESA-N
CN(C1CC1)C1=C(OC2=NC=C(CNC3=NC4=C5N(CCCC5=N3)C(=O)[C@](C)(CO)N4C)C=C2)C=CC(=N1)C(F)(F)F
C28H31F3N8O3
null
null
(3S)-7-({[6-({2-[cyclopropyl(methyl)amino]-6-(trifluoromethyl)pyridin-3-yl}oxy)pyridin-3-yl]methyl}amino)-3-(hydroxymethyl)-3,4-dimethyl-1,4,6,8-tetraazatricyclo[7.3.1.0⁵,¹³]trideca-5(13),6,8-trien-2-one
null
null
null
InChI=1S/C21H17F4IN2O3/c1-3-10-28-20(30)17(18(19(26)27-28)31-14(29)4-2)16-13(22)9-8-11-6-5-7-12(15(11)16)21(23,24)25/h5-9H,3-4,10H2,1-2H3
MVSNGSCUERDBSL-UHFFFAOYSA-N
CCCN1N=C(I)C(OC(=O)CC)=C(C1=O)C1=C(F)C=CC2=C1C(=CC=C2)C(F)(F)F
C21H17F4IN2O3
CCCN1N=C(I)C(OC(=O)CC)=C(C1=O)C1=C(F)C=CC2=C1C(=CC=C2)C(F)(F)F
null
5-[2-fluoro-8-(trifluoromethyl)naphthalen-1-yl]-3-iodo-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C25H18F10N6O2S/c1-11-20(24(30,31)32)21(43-25(33,34)35)40(36-11)18-8-15(23(27,28)29)19(9-16(18)26)44-10-14-13(12-6-7-12)4-3-5-17(14)41-22(42)39(2)37-38-41/h3-5,8-9,12H,6-7,10H2,1-2H3
MVSOAMXQBNVTCV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(C=C(N3N=C(C)C(=C3OC(F)(F)F)C(F)(F)F)C(F)=C2)C(F)(F)F)C(=CC=C1)C1CC1
C25H18F10N6O2S
null
null
1-{3-cyclopropyl-2-[({5-fluoro-4-[3-methyl-5-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyrazol-1-yl]-2-(trifluoromethyl)phenyl}sulfanyl)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H30N4O5/c1-32-19-8-9-21-20(17-19)25(28-35-21)30-14-12-29(13-15-30)11-4-3-10-27-26(31)23-16-18-6-5-7-22(33-2)24(18)34-23/h5-9,16-17H,3-4,10-15H2,1-2H3,(H,27,31)
MVSPKSXZRIYQCT-UHFFFAOYSA-N
COC1=CC=C2ON=C(N3CCN(CCCCNC(=O)C4=CC5=CC=CC(OC)=C5O4)CC3)C2=C1
C26H30N4O5
COc1ccc2onc(N3CCN(CCCCNC(=O)c4cc5cccc(OC)c5o4)CC3)c2c1
7-methoxy-N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
7-methoxy-N-{4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl}-1-benzofuran-2-carboxamide
{"alternativeParents":["CHEMONTID:0002332","CHEMONTID:0000301","CHEMONTID:0004817","CHEMONTID:0000138","CHEMONTID:0003901","CHEMONTID:0004758","CHEMONTID:0000128","CHEMONTID:0003357","CHEMONTID:0003886","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0001663","CHEMONTID:000413...
null
null
InChI=1S/C16H19ClSi/c1-18(2,3)16(13-8-5-4-6-9-13)14-10-7-11-15(17)12-14/h4-12,16H,1-3H3
MVTBOQAJBFTFSW-UHFFFAOYSA-N
C[Si](C)(C)C(C1=CC=CC=C1)C1=CC(Cl)=CC=C1
C16H19ClSi
C[Si](C)(C)C(C1=CC=CC=C1)C1=CC(Cl)=CC=C1
null
[(3-chlorophenyl)(phenyl)methyl]trimethylsilane
null
null
null
InChI=1S/C25H19FN6O2/c26-20-11-16-5-1-2-6-17(16)12-21(20)32-22(13-18(14-27)30-32)25(34)29-23-9-8-19(15-28-23)31-10-4-3-7-24(31)33/h1-2,5-6,8-9,11-13,15H,3-4,7,10H2,(H,28,29,34)
MVTBSPRQOLPKDX-UHFFFAOYSA-N
FC1=CC2=C(C=CC=C2)C=C1N1N=C(C=C1C(=O)NC1=CC=C(C=N1)N1CCCCC1=O)C#N
C25H19FN6O2
null
null
3-cyano-1-(3-fluoronaphthalen-2-yl)-N-[5-(2-oxopiperidin-1-yl)pyridin-2-yl]-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C18H23NO2/c1-2-4-17-14(3-1)12-21-13-15-5-6-16(11-18(15)17)19-7-9-20-10-8-19/h1-6,15-16,18H,7-13H2/t15-,16+,18-/m1/s1
MVTCBOVVSUPXDJ-LUAJWBGVSA-N
[H][C@@]12COCC3=CC=CC=C3[C@]1([H])C[C@H](C=C2)N1CCOCC1
C18H23NO2
null
null
4-[(2R,4R,7S)-9-oxatricyclo[9.4.0.0²,⁷]pentadeca-1(15),5,11,13-tetraen-4-yl]morpholine
null
null
null
InChI=1S/C27H27F3N6O/c1-15(18-7-6-8-19(23(18)28)24(29)30)31-25-21-13-20(17-9-10-22(37)35(3)14-17)27(36-11-4-5-12-36)34-26(21)33-16(2)32-25/h6-10,13-15,24H,4-5,11-12H2,1-3H3,(H,31,32,33,34)/t15-/m1/s1
MVTCZKNGSNQIKZ-OAHLLOKOSA-N
C[C@@H](NC1=NC(C)=NC2=C1C=C(C1=CN(C)C(=O)C=C1)C(=N2)N1CCCC1)C1=C(F)C(=CC=C1)C(F)F
C27H27F3N6O
null
null
5-(4-{[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino}-2-methyl-7-(pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl)-1-methyl-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C35H40N10O2S/c36-31(46)34-40-29(22-8-7-9-23(20-22)32-41-35(37)43-42-32)30(48-34)33(47)39-24-14-16-27(17-15-24)44-19-18-38-28(44)21-45(25-10-3-1-4-11-25)26-12-5-2-6-13-26/h7-9,14-20,25-26H,1-6,10-13,21H2,(H2,36,46)(H,39,47)(H3,37,41,42,43)
MVTFODZTCAJWCC-UHFFFAOYSA-N
NC(=O)C1=NC(=C(S1)C(=O)NC1=CC=C(C=C1)N1C=CN=C1CN(C1CCCCC1)C1CCCCC1)C1=CC(=CC=C1)C1=NN=C(N)N1
C35H40N10O2S
null
null
4-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-N5-(4-{2-[(dicyclohexylamino)methyl]-1H-imidazol-1-yl}phenyl)-1,3-thiazole-2,5-dicarboxamide
null
null
null
InChI=1S/C13H21NO3/c1-9(2)14-8-11(15)10-5-6-12(16-3)13(7-10)17-4/h5-7,9,11,14-15H,8H2,1-4H3/t11-/m1/s1
MVTHUHYTFNDNEO-LLVKDONJSA-N
COC1=C(OC)C=C(C=C1)[C@H](O)CNC(C)C
C13H21NO3
CC(C)NCC(C1=CC(=C(C=C1)OC)OC)O
(1S)-1-(3,4-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol
(1S)-1-(3,4-dimethoxyphenyl)-2-[(propan-2-yl)amino]ethan-1-ol
null
null
null
InChI=1S/C12H13BrN2O/c1-8-4-5-9(2)14(8)11-6-10(3)15(16)12(13)7-11/h4-7H,1-3H3
MVTITBXIUDWKCJ-UHFFFAOYSA-N
CC1=CC=C(C)N1C1=CC(C)=[N](=O)C(Br)=C1
C12H13BrN2O
null
null
2-bromo-4-(2,5-dimethyl-1H-pyrrol-1-yl)-6-methyl-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C16H16N2O4.C15H17ClN2O6/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2;1-18-15(22)14(24-7-6-23-2)11(16)12(17-18)13(21)10-8(19)4-3-5-9(10)20/h3-10H,1-2H3,(H,17,19)(H,18,20);19H,3-7H2,1-2H3
MVTJZDOZAUHEOZ-UHFFFAOYSA-N
COC(=O)NC1=CC=CC(OC(=O)NC2=CC(C)=CC=C2)=C1.COCCOC1=C(Cl)C(=NN(C)C1=O)C(=O)C1=C(O)CCCC1=O
C31H33ClN4O10
null
null
3-[(methoxycarbonyl)amino]phenyl N-(3-methylphenyl)carbamate; 5-chloro-6-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-4-(2-methoxyethoxy)-2-methyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C22H24N2O5S/c1-15-19(20(23-29-15)17-8-6-5-7-9-17)16-10-12-18(13-11-16)30(26,27)24-21(25)28-14-22(2,3)4/h5-13H,14H2,1-4H3,(H,24,25)
MVTNFGFUHBXAJB-UHFFFAOYSA-N
CC1=C(C(=NO1)C1=CC=CC=C1)C1=CC=C(C=C1)[S](=O)(=O)NC(=O)OCC(C)(C)C
C22H24N2O5S
null
null
2,2-dimethylpropyl N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl]carbamate
null
null
null
InChI=1S/C19H15FINO3/c1-11-9-19(10-12(2)17(11)24)15(13-3-5-14(20)6-4-13)16(21)18(25)22(19)7-8-23/h3-6,8-10H,7H2,1-2H3
MVTNMNMCDKUPFV-UHFFFAOYSA-N
CC1=CC2(C=C(C)C1=O)N(CC=O)C(=O)C(I)=C2C1=CC=C(F)C=C1
C19H15FINO3
null
null
2-[4-(4-fluorophenyl)-3-iodo-7,9-dimethyl-2,8-dioxo-1-azaspiro[4.5]deca-3,6,9-trien-1-yl]acetaldehyde
null
null
null
InChI=1S/C8H19O3P/c1-4-5-6-7-8-11-12(9-2)10-3/h4-8H2,1-3H3
MVTPHDAIWFVKGU-UHFFFAOYSA-N
CCCCCCOP(OC)OC
C8H19O3P
CCCCCCOP(OC)OC
hexyl dimethyl phosphite
hexyl dimethyl phosphite
{"alternativeParents":["CHEMONTID:0002071","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004484","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","substituents":["Trialkylphosphite","Organic phosphite","Organic oxygen compound","Hydrocarbon de...
{"gb":1}
null
InChI=1S/C18H17F3N4O2/c1-25-10-11(8-12-9-22-6-7-23-12)15(17(25)27)16(26)24-14-5-3-2-4-13(14)18(19,20)21/h2-7,9,11,15H,8,10H2,1H3,(H,24,26)
MVTQDPUEHCMRDG-UHFFFAOYSA-N
CN1CC(CC2=NC=CN=C2)C(C(=O)NC2=C(C=CC=C2)C(F)(F)F)C1=O
C18H17F3N4O2
null
null
1-methyl-2-oxo-4-[(pyrazin-2-yl)methyl]-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C36H47N3O/c1-6-10-14-26(8-3)23-38-33-17-13-12-16-29(33)31-21-36-32(22-35(31)38)30-20-28(25(5)37-40)18-19-34(30)39(36)24-27(9-4)15-11-7-2/h12-13,16-22,26-27,40H,6-11,14-15,23-24H2,1-5H3/b37-25+
MVTRZUYFWBVTNA-AUGOTPMTSA-N
CCCCC(CC)CN1C2=CC=C(C=C2C2=CC3=C(C=C12)C1=CC=CC=C1N3CC(CC)CCCC)C(\C)=N\O
C36H47N3O
CCCCC(CC)CN1C2=CC=C(C=C2C2=CC3=C(C=C12)C1=CC=CC=C1N3CC(CC)CCCC)C(C)=NO
null
(E)-N-{1-[5,11-bis(2-ethylhexyl)-5H,11H-indolo[3,2-b]carbazol-2-yl]ethylidene}hydroxylamine
null
null
null
InChI=1S/C19H28N4O5.ClH/c1-3-9-22-17-15(18(26)23(19(22)27)11-14(25)28-4-2)20-16(21-17)12-7-5-6-8-13(24)10-12;/h12-13,24H,3-11H2,1-2H3,(H,20,21);1H/t12-,13-;/m1./s1
MVTXRJINKJTSDN-OJERSXHUSA-N
Cl.CCCN1C2=C(NC(=N2)[C@@H]2CCCC[C@@H](O)C2)C(=O)N(CC(=O)OCC)C1=O
C19H29ClN4O5
null
null
ethyl 2-{8-[(1R,3R)-3-hydroxycycloheptyl]-2,6-dioxo-3-propyl-2,3,6,7-tetrahydro-1H-purin-1-yl}acetate hydrochloride
null
null
null
InChI=1S/C19H22F3N5O/c1-10(2)15(25-18-24-8-13(17(23)26-18)19(20,21)22)12-9-27(3)16-11(12)6-5-7-14(16)28-4/h5-10,15H,1-4H3,(H3,23,24,25,26)
MVUFGPBZOLVIHJ-UHFFFAOYSA-N
COC1=C2N(C)C=C(C(NC3=NC=C(C(N)=N3)C(F)(F)F)C(C)C)C2=CC=C1
C19H22F3N5O
null
null
N2-[1-(7-methoxy-1-methyl-1H-indol-3-yl)-2-methylpropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
null
null
null
InChI=1S/C17H15F4NO4/c1-24-14-9-10(18)3-5-13(14)26-8-7-12-11(16(23)25-2)4-6-15(22-12)17(19,20)21/h3-6,9H,7-8H2,1-2H3
MVUKETRUGAGXIN-UHFFFAOYSA-N
COC(=O)C1=C(CCOC2=C(OC)C=C(F)C=C2)N=C(C=C1)C(F)(F)F
C17H15F4NO4
null
null
methyl 2-[2-(4-fluoro-2-methoxyphenoxy)ethyl]-6-(trifluoromethyl)pyridine-3-carboxylate
null
null
null
InChI=1S/C17H22N4O5S2/c1-17(2,16-19-18-9-10-28(16,24)25)21-11-14(27(4,22)23)15(20-21)12-7-5-6-8-13(12)26-3/h5-8,11,18H,9-10H2,1-4H3
MVUOTTQNKHOCBJ-UHFFFAOYSA-N
COC1=C(C=CC=C1)C1=NN(C=C1[S](C)(=O)=O)C(C)(C)C1=NNCC[S]1(=O)=O
C17H22N4O5S2
null
null
2-{2-[4-methanesulfonyl-3-(2-methoxyphenyl)-1H-pyrazol-1-yl]propan-2-yl}-5,6-dihydro-4H-1λ⁶,3,4-thiadiazine-1,1-dione
null
null
null
InChI=1S/C57H88N8O11/c1-35(2)26-41(30-48(66)61-46(29-40-22-17-14-18-23-40)54(72)64-44(38(7)8)33-52(70)75-12)59-50(68)34-58-55(73)47-24-19-25-65(47)51(69)32-43(37(5)6)63-53(71)45(28-39-20-15-13-16-21-39)62-49(67)31-42(27-36(3)4)60-56(74)76-57(9,10)11/h13-18,20-23,35-38,41-47H,19,24-34H2,1-12H3,(H,58,73)(H,59,68)(H,60,74...
MVUPAIABIVBJIJ-VOGXSNFCSA-N
CC(C)C[C@@H](CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CC(=O)OC)C(C)C)NC(=O)CNC(=O)[C@H]2CCCN2C(=O)C[C@H](C(C)C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)C[C@H](CC(C)C)NC(=O)OC(C)(C)C
C57H88N8O11
CC(C)CC(CC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)OC)C(C)C)NC(=O)CNC(=O)C2CCCN2C(=O)CC(C(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)CC(CC(C)C)NC(=O)OC(C)(C)C
methyl (3R)-4-methyl-3-[[(2S)-2-[[(3S)-5-methyl-3-[[2-[[(2R)-1-[(3R)-4-methyl-3-[[(2S)-2-[[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
null
null
null
null
InChI=1S/C46H66O3/c1-3-44(47)40-36-32-28-24-20-16-12-10-8-6-5-7-9-11-13-18-22-26-30-34-38-42-46(49)43-39-35-31-27-23-19-15-14-17-21-25-29-33-37-41-45(48)4-2/h1-2,13,15,18-19,30,34,36-37,40-41,44,46-47,49H,5-12,14,16-17,20-29,31-33,35H2
MVUQUMBISDZBBR-UHFFFAOYSA-N
OC(C=CCCCCCCCCCCCCCC=CCCC=CC#CC(O)C#CCCCCC=CCCCCCCC=CC(=O)C#C)C#C
C46H66O3
null
null
20,44-dihydroxyhexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayn-3-one
null
null
null
InChI=1S/C25H26IN5O2S/c1-16-12-22(26)28-31(16)14-23(32)30-10-7-18(8-11-30)24-27-21(15-34-24)20-13-25(33-29-20)9-6-17-4-2-3-5-19(17)25/h2-5,12,15,18H,6-11,13-14H2,1H3/t25-/m1/s1
MVUSFDDXIGBELE-RUZDIDTESA-N
CC1=CC(I)=NN1CC(=O)N1CCC(CC1)C1=NC(=CS1)C1=NO[C@]2(CCC3=CC=CC=C23)C1
C25H26IN5O2S
null
null
1-(4-{4-[(1R)-2,3-dihydro-3'H-spiro[indene-1,2'-[1,5]oxazol]-4'-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-(3-iodo-5-methyl-1H-pyrazol-1-yl)ethan-1-one
null
null
null
InChI=1S/C26H29F6NS2/c1-4-19(7-5-6-16(2)3)35-24(33-22-11-9-18(27)15-21(22)28)12-13-34-23-14-17(25(29)30)8-10-20(23)26(31)32/h8-16,19,25-26H,4-7H2,1-3H3/b13-12+,33-24?
MVUTZOAHDUBEHB-QFJCQXMTSA-N
CCC(CCCC(C)C)SC(\C=C\SC1=C(C=CC(=C1)C(F)F)C(F)F)=NC1=C(F)C=C(F)C=C1
C26H29F6NS2
null
null
(2E)-3-{[2,5-bis(difluoromethyl)phenyl]sulfanyl}-N-(2,4-difluorophenyl)-1-[(7-methyloctan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C16H13F6NO3S/c1-9(2)27(24,25)13-8-23-7-12(17)14(13)26-11-5-3-4-10(6-11)15(18,19)16(20,21)22/h3-9H,1-2H3
MVUVBJDMSYVSPO-UHFFFAOYSA-N
CC(C)[S](=O)(=O)C1=CN=CC(F)=C1OC1=CC(=CC=C1)C(F)(F)C(F)(F)F
C16H13F6NO3S
null
null
3-fluoro-4-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-5-(propane-2-sulfonyl)pyridine
null
null
null
InChI=1S/C35H61N11O13/c1-17(2)27(38)33(56)43-20(8-5-6-12-36)29(52)39-14-26(50)42-21(10-11-25(37)49)34(57)46-13-7-9-24(46)32(55)45-23(16-48)30(53)40-18(3)28(51)44-22(15-47)31(54)41-19(4)35(58)59/h17-24,27,47-48H,5-16,36,38H2,1-4H3,(H2,37,49)(H,39,52)(H,40,53)(H,41,54)(H,42,50)(H,43,56)(H,44,51)(H,45,55)(H,58,59)/t18-,19...
MVUWNGHIOGSMRK-VCFCACAUSA-N
CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(O)=O
C35H61N11O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-6-amino-2-[(2S)-2-amino-3-methylbutanamido]hexanamido]acetamido}-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]propanamido]-3-hydroxypropanamido]propanoic acid
null
null
null
InChI=1S/C26H25F3N6O2/c1-17-6-7-18(13-24(17)35-16-22(32-33-35)19-5-4-10-30-15-19)25(36)31-21-14-20(26(27,28)29)8-9-23(21)34(2)11-12-37-3/h4-10,13-16H,11-12H2,1-3H3,(H,31,36)
MVUYZOFDZDIUFV-UHFFFAOYSA-N
COCCN(C)C1=C(NC(=O)C2=CC=C(C)C(=C2)N2C=C(N=N2)C2=CN=CC=C2)C=C(C=C1)C(F)(F)F
C26H25F3N6O2
CC1=C(C=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(F)(F)F)N(C)CCOC)N3C=C(N=N3)C4=CN=CC=C4
N-[2-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
N-{2-[(2-methoxyethyl)(methyl)amino]-5-(trifluoromethyl)phenyl}-4-methyl-3-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]benzamide
{"intermediateNodes":["CHEMONTID:0004712"],"alternativeParents":["CHEMONTID:0003315","CHEMONTID:0003318","CHEMONTID:0004551","CHEMONTID:0000178","CHEMONTID:0004222","CHEMONTID:0003901","CHEMONTID:0000321","CHEMONTID:0000284","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0001663","CHEMONTID:0001167","CHEMONTID:0004...
{"wo":1,"us":2}
null
InChI=1S/C21H26F3N3O4S/c1-12-16(25-31-17(12)21(22,23)24)14-8-9-15(32-14)18(28)27-10-6-7-13(11-27)26(5)19(29)30-20(2,3)4/h8-9,13H,6-7,10-11H2,1-5H3/t13-/m0/s1
MVVCFHDSUXKQRE-ZDUSSCGKSA-N
CN([C@H]1CCCN(C1)C(=O)C1=CC=C(S1)C1=NOC(=C1C)C(F)(F)F)C(=O)OC(C)(C)C
C21H26F3N3O4S
null
null
tert-butyl N-methyl-N-[(3S)-1-{5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carbonyl}piperidin-3-yl]carbamate
null
null
null
InChI=1S/C27H21F5IN5O3/c1-37-26(39)38(36-35-37)23-4-2-3-22(33)20(23)14-40-24-8-7-17(11-21(24)27(30,31)32)25(16-5-6-16)34-41-13-15-9-18(28)12-19(29)10-15/h2-4,7-12,16H,5-6,13-14H2,1H3
MVVCGYSEAPLTLB-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C(=NOCC2=CC(F)=CC(F)=C2)C2CC2)C(F)(F)F)C(I)=CC=C1
C27H21F5IN5O3
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C(=NOCC2=CC(F)=CC(F)=C2)C2CC2)C(F)(F)F)C(I)=CC=C1
null
1-[2-({4-[cyclopropyl({[(3,5-difluorophenyl)methoxy]imino})methyl]-2-(trifluoromethyl)phenoxy}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H14F5N7O/c1-10(29-18(32)15-13(16(20)21)3-2-4-26-15)5-14-11(7-25)6-12(8-27-14)17-28-9-31(30-17)19(22,23)24/h2-4,6,8-10,16H,5H2,1H3,(H,29,32)
MVVCOBGWHNRXDT-UHFFFAOYSA-N
CC(CC1=NC=C(C=C1C#N)C1=NN(C=N1)C(F)(F)F)NC(=O)C1=C(C=CC=N1)C(F)F
C19H14F5N7O
null
null
N-(1-{3-cyano-5-[1-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridin-2-yl}propan-2-yl)-3-(difluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C19H20ClF6N3O4/c1-3-11-13(19(24,25)26)10-27-29(17(11)30)15-14(20)9-12(18(21,22)23)16(28-15)33-8-7-32-6-5-31-4-2/h9-10H,3-8H2,1-2H3
MVVDGKSEMPQAQE-UHFFFAOYSA-N
CCOCCOCCOC1=NC(N2N=CC(=C(CC)C2=O)C(F)(F)F)=C(Cl)C=C1C(F)(F)F
C19H20ClF6N3O4
null
null
2-{3-chloro-6-[2-(2-ethoxyethoxy)ethoxy]-5-(trifluoromethyl)pyridin-2-yl}-4-ethyl-5-(trifluoromethyl)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C26H33N3O6S/c1-16-8-11-18(12-9-16)36(32,33)29-20-13-10-17-14-21(27-15-19(17)22(20)29)28(23(30)34-25(2,3)4)24(31)35-26(5,6)7/h8-9,11-12,14-15,20,22H,10,13H2,1-7H3
MVVFDAGWFXIKEZ-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N1C2CCC3=CC(=NC=C3C12)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
C26H33N3O6S
null
null
tert-butyl N-[(tert-butoxy)carbonyl]-N-[1-(4-methylbenzenesulfonyl)-1H,1aH,2H,3H,7bH-azirino[2,3-h]isoquinolin-5-yl]carbamate
null
null
null
InChI=1S/C58H102N14O14/c1-8-35(6)48(72-53(80)41(19-11-15-29-61)66-52(79)42(25-26-46(74)75)68-56(83)47(63)34(4)5)57(84)64-36(7)49(76)65-39(17-9-13-27-59)51(78)70-44(31-33(2)3)54(81)71-45(32-37-21-23-38(73)24-22-37)55(82)67-40(18-10-14-28-60)50(77)69-43(58(85)86)20-12-16-30-62/h21-24,33-36,39-45,47-48,73H,8-20,25-32,59-6...
MVVJRLJPSIZYPK-YLQPATJBSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O
C58H102N14O14
null
null
(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-carboxybutanamido]hexanamido]-3-methylpentanamido]propanamido]hexanamido]-4-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]hexanamido]hexanoic acid
null
null
null
InChI=1S/C16H13F6N5O3/c1-26-13(19)8(12(17)18)10(25-26)11-9(15(29)30-27(11)2)14(28)24-7-5-3-4-6(23-7)16(20,21)22/h3-5,9,11-12H,1-2H3,(H,23,24,28)
MVVKZDSQFFRHPZ-UHFFFAOYSA-N
CN1OC(=O)C(C1C1=NN(C)C(F)=C1C(F)F)C(=O)NC1=CC=CC(=N1)C(F)(F)F
C16H13F6N5O3
null
null
3-[4-(difluoromethyl)-5-fluoro-1-methyl-1H-pyrazol-3-yl]-2-methyl-5-oxo-N-[6-(trifluoromethyl)pyridin-2-yl]-1,2-oxazolidine-4-carboxamide
null
null
null
InChI=1S/C19H32Br2N2O4Si/c1-12-10-23(18(25)22-17(12)24)16-8-13(7-14(21)9-20)15(27-16)11-26-28(5,6)19(2,3)4/h10,13-16H,7-9,11H2,1-6H3,(H,22,24,25)/t13-,14+,15+,16+/m0/s1
MVVMSMAQRIJSGQ-ZJIFWQFVSA-N
CC1=CN([C@H]2C[C@H](C[C@@H](Br)CBr)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)C(=O)NC1=O
C19H32Br2N2O4Si
null
null
1-[(2R,4R,5S)-5-{[(tert-butyldimethylsilyl)oxy]methyl}-4-[(2R)-2,3-dibromopropyl]oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
null
null
null
InChI=1S/C19H19NO/c1-14(21)12-16-9-10-18(17-8-5-11-20-13-17)19(16)15-6-3-2-4-7-15/h2-8,11,13,16H,9-10,12H2,1H3
MVVZUQBVZQRPOP-UHFFFAOYSA-N
CC(=O)CC1CCC(=C1C1=CC=CC=C1)C1=CN=CC=C1
C19H19NO
null
null
1-[2-phenyl-3-(pyridin-3-yl)cyclopent-2-en-1-yl]propan-2-one
null
null
null
InChI=1S/C31H27FN4O6S2/c1-43(39,40)31-17-22-8-3-2-7-21(22)15-29(31)36-28(19-27(33-36)24-9-6-12-34(38)20-24)30(37)16-23-10-11-25(18-26(23)32)35-13-4-5-14-44(35,41)42/h2-3,6-12,15,17-20H,4-5,13-14,16H2,1H3
MVWBWEAGFWLOLZ-UHFFFAOYSA-N
C[S](=O)(=O)C1=CC2=C(C=CC=C2)C=C1N1N=C(C=C1C(=O)CC1=C(F)C=C(C=C1)N1CCCC[S]1(=O)=O)C1=C[N](=O)=CC=C1
C31H27FN4O6S2
null
null
2-(3-fluoro-4-{2-[1-(3-methanesulfonylnaphthalen-2-yl)-3-(1-oxo-1λ⁵-pyridin-3-yl)-1H-pyrazol-5-yl]-2-oxoethyl}phenyl)-1λ⁶,2-thiazinane-1,1-dione
null
null
null
InChI=1S/C17H18F2N2O4/c1-23-10-8-20-17(21-9-10)25-13-6-3-5-12-15(13)11(16(22)24-12)4-2-7-14(18)19/h3,5-6,8-9,11,14,16,22H,2,4,7H2,1H3
MVWGXCHIPOBMLT-UHFFFAOYSA-N
COC1=CN=C(OC2=C3C(CCCC(F)F)C(O)OC3=CC=C2)N=C1
C17H18F2N2O4
null
null
3-(4,4-difluorobutyl)-4-[(5-methoxypyrimidin-2-yl)oxy]-2,3-dihydro-1-benzofuran-2-ol
null
null
null
InChI=1S/C35H34F3NO5/c1-23(2)9-8-10-24(3)13-14-25-15-20-30-29(21-25)34(42,27-11-6-5-7-12-27)32(43-4)33(41)39(30)22-31(40)26-16-18-28(19-17-26)44-35(36,37)38/h5-21,24,32,42H,22H2,1-4H3/b10-8-,14-13+
MVWIODDJVPTJPY-PHQHADLFSA-N
COC1C(=O)N(CC(=O)C2=CC=C(OC(F)(F)F)C=C2)C2=CC=C(\C=C\C(C)\C=C/C=C(C)C)C=C2C1(O)C1=CC=CC=C1
C35H34F3NO5
null
null
6-[(1E,4Z)-3,7-dimethylocta-1,4,6-trien-1-yl]-4-hydroxy-3-methoxy-1-{2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl}-4-phenyl-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C9H6ClNO/c10-8-5-11-9(12)7-4-2-1-3-6(7)8/h1-5H,(H,11,12)
MVWIXKFNHOXLBU-UHFFFAOYSA-N
C1=CC=C2C(=C1)C(=CNC2=O)Cl
C9H6ClNO
C1=CC=C2C(=C1)C(=CNC2=O)Cl
4-chloro-2H-isoquinolin-1-one
4-chloro-1,2-dihydroisoquinolin-1-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001160","CHEMONTID:0002448","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Isoquinolone","P...
{"no":4,"uy":1,"jp":5,"wo":7,"cn":2,"ep":12,"ca":3,"us":29}
null
InChI=1S/C24H38N2O4S/c1-24(2,3)30-23(28)26-21(22(27)29-17-19-11-6-4-7-12-19)18-31-16-10-15-25-20-13-8-5-9-14-20/h4,6-7,11-12,20-21,25H,5,8-10,13-18H2,1-3H3,(H,26,28)/t21-/m0/s1
MVWLGKURNBDXIP-NRFANRHFSA-N
CC(C)(C)OC(=O)N[C@@H](CSCCCNC1CCCCC1)C(=O)OCC1=CC=CC=C1
C24H38N2O4S
null
null
benzyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-{[3-(cyclohexylamino)propyl]sulfanyl}propanoate
null
null
null
InChI=1S/C48H80N10O12/c1-10-28(7)38(50)45(66)58-40(29(8)11-2)47(68)52-30(9)41(62)55-35(24-31-17-13-12-14-18-31)44(65)57-39(27(5)6)46(67)56-34(23-26(3)4)43(64)54-32(20-21-37(60)61)42(63)51-25-36(59)53-33(48(69)70)19-15-16-22-49/h12-14,17-18,26-30,32-35,38-40H,10-11,15-16,19-25,49-50H2,1-9H3,(H,51,63)(H,52,68)(H,53,59)(H...
MVWMGUAKRBRSKH-SQDFSURUSA-N
[H]N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
C48H80N10O12
null
null
(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-methylpentanamido]propanamido]-3-phenylpropanamido]-3-methylbutanamido]-4-methylpentanamido]-4-carboxybutanamido]acetamido}hexanoic acid
null
null
null
InChI=1S/C20H23N3/c1-2-7-16(8-3-1)15-23-13-6-9-17(12-14-23)20-21-18-10-4-5-11-19(18)22-20/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,21,22)
MVWOZNPIGYRMEX-UHFFFAOYSA-N
C(N1CCCC(CC1)C1=NC2=CC=CC=C2N1)C1=CC=CC=C1
C20H23N3
null
null
2-(1-benzylazepan-4-yl)-1H-1,3-benzodiazole
null
null
null
InChI=1S/C24H25F4N7O2S/c25-20(26)17-12-18(21(27)28)35(31-17)13-19(36)33-8-10-34(11-9-33)24-30-23(32-38-24)29-22(37)16-7-3-5-14-4-1-2-6-15(14)16/h1-2,4,6,12,16,20-21H,3,5,7-11,13H2,(H,29,32,37)
MVWWTCCSCCXOOR-UHFFFAOYSA-N
FC(F)C1=NN(CC(=O)N2CCN(CC2)C2=NC(NC(=O)C3CCCC4=CC=CC=C34)=NS2)C(=C1)C(F)F
C24H25F4N7O2S
null
null
N-[5-(4-{2-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}piperazin-1-yl)-1,2,4-thiadiazol-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
null
null
null
InChI=1S/C24H25F2N5O3/c1-27-24(32)22(31-34-3)19-7-5-4-6-18(19)14-28-29-20(15-8-9-15)21(30-33-2)16-10-12-17(13-11-16)23(25)26/h4-7,10-15,23H,8-9H2,1-3H3,(H,27,32)/b28-14+,29-20+,30-21+,31-22+
MVWYMTWDXHJDPL-XUIVFDEBSA-N
CNC(=O)C(=N\OC)\C1=C(/C=N/N=C(\C2CC2)/C(=N/OC)/C2=CC=C(C=C2)C(F)F)C=CC=C1
C24H25F2N5O3
CNC(=O)C(=NOC)C1=C(C=NN=C(C2CC2)C(=NOC)C2=CC=C(C=C2)C(F)F)C=CC=C1
null
(2E)-2-{2-[(1E)-[(E)-2-[(2E)-1-cyclopropyl-2-[4-(difluoromethyl)phenyl]-2-(methoxyimino)ethylidene]hydrazin-1-ylidene]methyl]phenyl}-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C18H15ClN6O/c1-3-6-25(15-8-12(10-20)7-14(19)9-15)24-18(26)17-21-16(13-4-5-13)11(2)22-23-17/h1,7-9,13H,4-6H2,2H3,(H,24,26)
MVXBNBXFRQENML-UHFFFAOYSA-N
CC1=NN=C(N=C1C1CC1)C(=O)NN(CC#C)C1=CC(=CC(Cl)=C1)C#N
C18H15ClN6O
null
null
N'-(3-chloro-5-cyanophenyl)-5-cyclopropyl-6-methyl-N'-(prop-2-yn-1-yl)-1,2,4-triazine-3-carbohydrazide
null
null
null
InChI=1S/C16H17N5O2/c1-3-23-16(22)15(18-14-10-6-7-11(2)17-14)21-13-9-5-4-8-12(13)19-20-21/h4-10,15H,3H2,1-2H3,(H,17,18)
MVXGMFYOOAHWCJ-UHFFFAOYSA-N
CCOC(=O)C(NC1=CC=CC(C)=N1)N1N=NC2=CC=CC=C12
C16H17N5O2
null
null
ethyl 2-(1H-1,2,3-benzotriazol-1-yl)-2-[(6-methylpyridin-2-yl)amino]acetate
null
null
null
InChI=1S/C18H25NO3S/c1-6-21-15(20)11-18(5)12-22-16(23)19(18)14-9-7-13(8-10-14)17(2,3)4/h7-10H,6,11-12H2,1-5H3
MVXHJOUFQAWRPQ-UHFFFAOYSA-N
CCOC(=O)CC1(C)COC(=S)N1C1=CC=C(C=C1)C(C)(C)C
C18H25NO3S
null
null
ethyl 2-[3-(4-tert-butylphenyl)-4-methyl-2-sulfanylidene-1,3-oxazolidin-4-yl]acetate
null
null
null
InChI=1S/C12H14N8O7S.Na/c13-3-7-4-18(17-14-7)6-10(21)15-16-11(22)9-2-1-8-5-19(9)12(23)20(8)27-28(24,25)26;/h4,8-9H,1-2,5-6H2,(H,15,21)(H,16,22)(H,24,25,26);/t8-,9+;/m1./s1
MVXMFUCFPKRVLP-RJUBDTSPSA-N
[Na].[H][C@]12C[N@]([C@@H](CC1)C(=O)NNC(=O)CN1C=C(N=N1)C#N)C(=O)N2O[S](O)(=O)=O
C12H14N8NaO7S
null
null
[(1R,2S,5R)-2-{[2-(4-cyano-1H-1,2,3-triazol-1-yl)acetohydrazido]carbonyl}-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxidanesulfonic acid sodium
null
null
null
InChI=1S/2C5H5.C3OS4.W/c2*1-2-4-5-3-1;4-3-7-1(5)2(6)8-3;/h2*1-5H;;/q2*-1;-2;+4
MVXPQXZCMCYULN-UHFFFAOYSA-N
C12=C(SC(=O)S1)[S-][W+4]13456789%10([S-]2)[CH]2=[CH]1[CH]3=[CH]4[CH-]52.[CH]61=[CH]7[CH]8=[CH]9[CH-]%101
C13H10OS4W
C12=C(SC(=O)S1)[S-][W+4]13456789%10([S-]2)[CH]2=[CH]1[CH]3=[CH]4[CH-]52.[CH]61=[CH]7[CH]8=[CH]9[CH-]%101
null
null
null
null
null
InChI=1S/C26H24N8O2/c1-34-7-5-15-12-23(35-2)21(11-18(15)14-34)30-26-31-22-10-17(9-19(27)24(22)32-33-26)16-3-4-20(29-13-16)25-28-6-8-36-25/h3-4,6,8-13H,5,7,14,27H2,1-2H3,(H,30,31,33)
MVXPZDBEJQQUNO-UHFFFAOYSA-N
COC1=C(NC2=NC3=C(N=N2)C(N)=CC(=C3)C2=CN=C(C=C2)C2=NC=CO2)C=C2CN(C)CCC2=C1
C26H24N8O2
null
null
N3-(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-6-[6-(1,3-oxazol-2-yl)pyridin-3-yl]-1,2,4-benzotriazine-3,8-diamine
null
null
null
InChI=1S/C24H31ClN6O4/c1-17(2)7-6-8-18(3)13-21(32)35-23(22(33)29(4)34-5)31-12-11-30(24(31)28-16-26)15-19-9-10-20(25)27-14-19/h7,9-10,13-14,23H,6,8,11-12,15H2,1-5H3/b18-13?,28-24+
MVXQJBMMYNDKDP-YMAXVCDSSA-N
CON(C)C(=O)C(OC(=O)C=C(C)CCC=C(C)C)N1CCN(CC2=CN=C(Cl)C=C2)\C1=N/C#N
C24H31ClN6O4
null
null
[(2E)-3-[(6-chloropyridin-3-yl)methyl]-2-(cyanoimino)imidazolidin-1-yl][methoxy(methyl)carbamoyl]methyl 3,7-dimethylocta-2,6-dienoate
null
null
null
InChI=1S/C17H19N3S/c1-12(2)16(13(3)20-9-8-18-11-20)17-19-10-15(21-17)7-6-14-4-5-14/h8-11,13-14H,4-5H2,1-3H3
MVXRJIMVHAPELC-UHFFFAOYSA-N
CC(N1C=CN=C1)C(=C(C)C)C1=NC=C(S1)C#CC1CC1
C17H19N3S
null
null
5-(2-cyclopropylethynyl)-2-[4-(1H-imidazol-1-yl)-2-methylpent-2-en-3-yl]-1,3-thiazole
null
null
null
InChI=1S/C11H14O5/c1-5-6-3-4-7(12)9(10(13)15-2)8(6)11(14)16-5/h5-6,8-9H,3-4H2,1-2H3/t5-,6-,8-,9-/m1/s1
MVXRZBZYOXKCQX-BEUNHUFUSA-N
[H][C@]12CCC(=O)[C@@H](C(=O)OC)[C@]1([H])C(=O)O[C@@H]2C
C11H14O5
[H]C12CCC(=O)C(C(=O)OC)C1([H])C(=O)OC2C
methyl (1R,3aR,4S,7aS)-1-methyl-3,5-dioxo-1,3a,4,6,7,7a-hexahydro-2-benzofuran-4-carboxylate
methyl (1R,3aR,4S,7aS)-1-methyl-3,5-dioxo-octahydro-2-benzofuran-4-carboxylate
{"alternativeParents":["CHEMONTID:0001245","CHEMONTID:0000346","CHEMONTID:0000133","CHEMONTID:0001967","CHEMONTID:0003416","CHEMONTID:0003487","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003408","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Alipha...
null
null
InChI=1S/C57H83N13O18S/c1-28(2)46(56(86)68-41(24-45(76)77)53(83)66-38(21-31-14-16-33(72)17-15-31)54(84)70-47(29(3)4)57(87)88)69-51(81)36(13-9-10-19-58)63-55(85)42(27-71)62-43(73)26-61-49(79)40(23-44(74)75)67-50(80)37(18-20-89-6)64-52(82)39(65-48(78)30(5)59)22-32-25-60-35-12-8-7-11-34(32)35/h7-8,11-12,14-17,25,28-30,36-...
MVXWAAAYHHEBTC-KDNIYWRUSA-N
CSCC[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(C)C)C(O)=O
C57H83N13O18S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-carboxypropanamido]acetamido}-3-hydroxypropanamido]hexanamido]-3-methylbutanamido]-3-carboxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutan...
null
null
null
InChI=1S/C15H21ClN4.2H2O/c1-3-20(4-2)11-7-10-17-14-12-8-5-6-9-13(12)18-15(16)19-14;;/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,17,18,19);2*1H2
MVXYKYUHDXGMGB-UHFFFAOYSA-N
O.O.CCN(CC)CCCNC1=NC(Cl)=NC2=C1C=CC=C2
C15H25ClN4O2
null
null
2-chloro-N-[3-(diethylamino)propyl]quinazolin-4-amine dihydrate
null
null
null
InChI=1S/2C17H12N2O3.4C6H11.O.2Sn/c2*20-16-10-9-15(11-5-1-2-6-12(11)16)19-18-14-8-4-3-7-13(14)17(21)22;4*1-2-4-6-5-3-1;;;/h2*1-10,20H,(H,21,22);4*1H,2-6H2;;;/q;;4*-1;-2;2*+4/p-2
MVYCFWOPBHLSJR-UHFFFAOYSA-L
OC1=CC=C(N=[N]2C3=CC=CC=C3C(=O)[O-][Sn+4]2([O--][Sn+4]2([O-]C(=O)C3=CC=CC=C3[N]2=NC2=CC=C(O)C3=C2C=CC=C3)([CH-]2CCCCC2)[CH-]2CCCCC2)([CH-]2CCCCC2)[CH-]2CCCCC2)C2=C1C=CC=C2
C58H66N4O7Sn2
null
null
null
null
null
null
InChI=1S/C12H12N2O4.C2H4O2.Cu.2H2O/c1-7(11(14-18)8(2)15)13-10-6-4-3-5-9(10)12(16)17;1-2(3)4;;;/h3-6,18H,1-2H3,(H,16,17);1H3,(H,3,4);;2*1H2/q;;+2;;/p-2
MVYFSERYEJWTIY-UHFFFAOYSA-L
CC(=O)[O-][Cu++]12([OH2])([OH2])[O-]C(=O)C3=CC=CC=C3[N]1=C(C)C(C(C)=O)=[N]2O
C14H18CuN2O8
null
null
null
null
null
null
InChI=1S/C32H32F4N6O3/c1-3-19(2)42(24-5-4-6-25(16-24)45-32(34,35)36)28(43)18-41-17-26(21-9-12-27-22(15-21)13-14-44-27)29(31-37-39-40-38-31)30(41)20-7-10-23(33)11-8-20/h4-12,15-16,19,26,29-30H,3,13-14,17-18H2,1-2H3,(H,37,38,39,40)/t19?,26-,29-,30+/m1/s1
MVYGHTONDWMWDZ-YFXLXIHMSA-N
CCC(C)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(F)C=C1)C1=NN=NN1)C1=CC=C2OCCC2=C1)C1=CC(OC(F)(F)F)=CC=C1
C32H32F4N6O3
null
null
N-(butan-2-yl)-2-[(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluorophenyl)-3-(1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-1-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
null
null
null
InChI=1S/C55H39N/c1-5-17-42(18-6-1)55(43-19-7-2-8-20-43,44-21-9-3-10-22-44)45-32-36-48(37-33-45)56(46-23-11-4-12-24-46)47-34-29-40(30-35-47)41-31-38-53-51-27-14-13-25-49(51)50-26-15-16-28-52(50)54(53)39-41/h1-39H
MVYIIGXQEJEGKJ-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC2=C3C=CC=CC3=C3C=CC=CC3=C2C=C1)C1=CC=C(C=C1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C55H39N
C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC2=C3C=CC=CC3=C3C=CC=CC3=C2C=C1)C1=CC=C(C=C1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
null
N-phenyl-4-(triphenylen-2-yl)-N-[4-(triphenylmethyl)phenyl]aniline
null
null
null
InChI=1S/C21H29N5O4S/c1-2-26-20-17(13-23-26)19(24-14-5-9-31(28,29)10-6-14)16(12-22-20)18-11-21(30-25-18)7-3-15(27)4-8-21/h12-15,27H,2-11H2,1H3,(H,22,24)
MVYKGIJUIKXCRL-UHFFFAOYSA-N
CCN1N=CC2=C(NC3CC[S](=O)(=O)CC3)C(=CN=C12)C1=NOC2(C1)CCC(O)CC2
C21H29N5O4S
CCN1N=CC2=C(NC3CCS(=O)(=O)CC3)C(=CN=C12)C1=NOC2(C1)CCC(O)CC2
3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-en-8-ol
4-[(1-ethyl-5-{8-hydroxy-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl}-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]-1λ⁶-thiane-1,1-dione
null
{"ca":2,"ep":1,"us":1}
null
InChI=1S/C21H19NO4/c1-12-3-8-16-15(13-4-6-14(26-2)7-5-13)9-10-17-19(16)22(12)11-18(20(17)23)21(24)25/h4-7,9-12H,3,8H2,1-2H3,(H,24,25)
MVYKKJKLNALDFF-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=CC=C2C(=O)C(=CN3C(C)CCC1=C23)C(O)=O
C21H19NO4
CC1CCC2=C(C=CC3=C2N1C=C(C3=O)C(=O)O)C4=CC=C(C=C4)OC
null
8-(4-methoxyphenyl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.0⁵,¹³]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002552","CHEMONTID:0001716","CHEMONTID:0001715","CHEMONTID:0002414","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:000...
{"ep":1,"us":1}
null
InChI=1S/C22H24I3N3O10/c1-8(29)28(9(2)30)20-18(24)15(21(26)34)17(23)16(19(20)25)22(35)27-13(6-36-10(3)31)14(38-12(5)33)7-37-11(4)32/h13-14H,6-7H2,1-5H3,(H2,26,34)(H,27,35)/t13-,14-/m1/s1
MVYKLSIGLQKFPV-ZIAGYGMSSA-N
CC(=O)OC[C@@H](NC(=O)C1=C(I)C(C(N)=O)=C(I)C(N(C(C)=O)C(C)=O)=C1I)[C@@H](COC(C)=O)OC(C)=O
C22H24I3N3O10
CC(=O)OCC(NC(=O)C1=C(I)C(C(N)=O)=C(I)C(N(C(C)=O)C(C)=O)=C1I)C(COC(C)=O)OC(C)=O
null
(2R,3S)-2-{[3-(N-acetylacetamido)-5-carbamoyl-2,4,6-triiodophenyl]formamido}-3,4-bis(acetyloxy)butyl acetate
null
null
null
InChI=1S/C24H22N3.C12H6F4N.Pt/c1-24(2,3)20-16-14-19(15-17-20)23-25-27(22-12-8-5-9-13-22)18-26(23)21-10-6-4-7-11-21;13-10-5-6-11(17-7-10)8-1-3-9(4-2-8)12(14,15)16;/h4-12,14-17H,1-3H3;1,3-7H;/q-3;-1;+4
MVYKYEPQVSUQEN-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)C1=NN2C3=CC=CC=[C-]3[Pt+4]3([C-]4=CC(=CC=C4C4=CC=C(F)C=[N]34)C(F)(F)F)=[C--]2N1C1=CC=CC=C1 |c:6,8,16,18,24,26,48,50,t:4,11,14,22,29,31,34,46,(17.56,5.33,;16.79,6.66,;18.33,6.66,;17.56,7.99,;15.25,6.66,;14.48,7.99,;12.94,7.99,;12.17,6.66,;12.94,5.33,;14.48,5.33,;10.63,6.66,;9.73,7.91,;8.26,7.43,;6.8...
C36H28F4N4Pt
CC(C)(C)C1=CC=C(C=C1)C1=NN2C3=CC=CC=[C-]3[Pt+4]3([C-]4=CC(=CC=C4C4=CC=C(F)C=[N]34)C(F)(F)F)=[C--]2N1C1=CC=CC=C1
null
4-(4-tert-butylphenyl)-5'-fluoro-5-phenyl-11'-(trifluoromethyl)-2,3,5,7'λ⁵-tetraaza-7-platinaspiro[tricyclo[6.4.0.0²,⁶]dodecane-7,8'-tricyclo[7.4.0.0²,⁷]tridecan]-1(12),1'(13'),2',3,4',6,6',8,9',10,11'-undecaene-7,7,7,7-tetrakis(ylium)-6,6,8,9'-tetrauide
null
null
null
InChI=1S/C16H14BrN3O4S/c1-10-7-11(17)14(8-13(10)24-2)25(22,23)19-16(21)12-9-20-6-4-3-5-15(20)18-12/h3-9H,1-2H3,(H,19,21)
MVYMTOVURPQEQF-UHFFFAOYSA-N
COC1=C(C)C=C(Br)C(=C1)[S](=O)(=O)NC(=O)C1=CN2C=CC=CC2=N1
C16H14BrN3O4S
null
null
N-(2-bromo-5-methoxy-4-methylbenzenesulfonyl)imidazo[1,2-a]pyridine-2-carboxamide
null
null
null
InChI=1S/C20H16ClF3N2O3S/c1-13-17(21)5-3-6-18(13)30(27,28)26-19-7-2-4-15(25-19)12-29-16-10-8-14(9-11-16)20(22,23)24/h2-11H,12H2,1H3,(H,25,26)
MVYNEKITJUAUMX-UHFFFAOYSA-N
CC1=C(C=CC=C1Cl)S(=O)(=O)NC2=CC=CC(=N2)COC3=CC=C(C=C3)C(F)(F)F
C20H16ClF3N2O3S
CC1=C(C=CC=C1Cl)S(=O)(=O)NC2=CC=CC(=N2)COC3=CC=C(C=C3)C(F)(F)F
3-chloro-2-methyl-N-[6-[[4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]benzenesulfonamide
3-chloro-2-methyl-N-(6-{[4-(trifluoromethyl)phenoxy]methyl}pyridin-2-yl)benzene-1-sulfonamide
{"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0004233","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0001099","CHEMONTID:0001091","CHEMONTID:0001585","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0004139","CHEMONTID:000027...
{"ca":1,"ep":1,"jp":4,"us":1,"wo":1}
null
InChI=1S/C18H19FNO2.2Li/c1-13(18(22)15-6-4-3-5-7-15)20(2)17(21)12-14-8-10-16(19)11-9-14;;/h3-13,18,22H,1-2H3;;/q-1;;+1/t13-,18+;;/m0../s1/i;2*1-1
MVYOSFYSURQPHW-HLHQPGKFSA-N
[6Li].[6Li+].C[C@@H]([C@@H](O)C1=CC=CC=C1)N(C)C(=O)[CH-]C1=CC=C(F)C=C1
C18H19FLi2NO2
[6Li].[6Li+].CC(C(O)C1=CC=CC=C1)N(C)C(=O)[CH-]C1=CC=C(F)C=C1
null
(⁶Li)lithium(1+) (4-fluorophenyl)({[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl](methyl)carbamoyl})methanide (⁶Li)lithium
null
null
null
InChI=1S/C21H30O2/c1-20(2)12-21(3)17(9-10-18(21)22)16-7-5-13-11-14(23-4)6-8-15(13)19(16)20/h6,8,11,16-19,22H,5,7,9-10,12H2,1-4H3/t16-,17-,18-,19+,21-/m0/s1
MVYQZWZIRHFGCR-HZKQSDJQSA-N
[H][C@@]12CC[C@H](O)[C@@]1(C)CC(C)(C)[C@]1([H])C3=CC=C(OC)C=C3CC[C@@]21[H]
C21H30O2
[H]C12CCC(O)C1(C)CC(C)(C)C1([H])C3=CC=C(OC)C=C3CCC21[H]
null
(1S,3aS,3bS,9bR,11aS)-7-methoxy-10,10,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-ol
null
null
null
InChI=1S/C24H26N6O/c1-14-2-6-17-19(12-14)28-24(31)21(22(17)25)23-26-18-7-5-16(13-20(18)27-23)30-10-8-29(9-11-30)15-3-4-15/h2,5-7,12-13,15H,3-4,8-11H2,1H3,(H,26,27)(H3,25,28,31)
MVYSFSUKYWLCHN-UHFFFAOYSA-N
CC1=CC=C2C(N)=C(C3=NC4=CC=C(C=C4N3)N3CCN(CC3)C3CC3)C(=O)NC2=C1
C24H26N6O
null
null
4-amino-3-[6-(4-cyclopropylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-7-methyl-1,2-dihydroquinolin-2-one
null
null
null
InChI=1S/C25H20F2N2O4/c1-32-25(31)22-14-29-13-21(24(22)27)20(12-28)19(17-7-9-18(26)10-8-17)11-23(30)33-15-16-5-3-2-4-6-16/h2-10,13-14,19-20H,11,15H2,1H3/t19-,20-/m1/s1
MVYVQDVLJZUHGE-WOJBJXKFSA-N
COC(=O)C1=C(F)C(=CN=C1)[C@H](C#N)[C@H](CC(=O)OCC1=CC=CC=C1)C1=CC=C(F)C=C1
C25H20F2N2O4
null
null
methyl 5-[(1R,2S)-4-(benzyloxy)-1-cyano-2-(4-fluorophenyl)-4-oxobutyl]-4-fluoropyridine-3-carboxylate
null
null
null
InChI=1S/C22H17FO2S/c1-12-13(2)26-20-11-15-6-4-5-7-17(15)22(21(12)20)16-8-9-19(18(23)10-16)25-14(3)24/h4-11H,1-3H3
MVZATYYUGYMARO-UHFFFAOYSA-N
CC(=O)OC1=C(F)C=C(C=C1)C1=C2C(C)=C(C)SC2=CC2=CC=CC=C12
C22H17FO2S
CC1=C(SC2=CC3=CC=CC=C3C(=C12)C4=CC(=C(C=C4)OC(=O)C)F)C
[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenyl] acetate
4-{2,3-dimethylnaphtho[2,3-b]thiophen-4-yl}-2-fluorophenyl acetate
null
{"ca":1,"ep":1,"no":1,"us":2,"wo":1}
null
InChI=1S/C16H13Cl2FO4/c1-9-6-11(17)15(12(18)7-9)23-5-4-22-14-3-2-10(16(20)21)8-13(14)19/h2-3,6-8H,4-5H2,1H3,(H,20,21)
MVZBJIJEVWOOKQ-UHFFFAOYSA-N
CC1=CC(Cl)=C(OCCOC2=C(F)C=C(C=C2)C(O)=O)C(Cl)=C1
C16H13Cl2FO4
null
null
4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-fluorobenzoic acid
null
null
null
InChI=1S/C27H27BrN2O3S/c1-16-14-26(31)30(27(17-6-7-17)18-8-9-18)24-12-10-19(15-22(16)24)29-34(32,33)25-13-11-23(28)20-4-2-3-5-21(20)25/h2-5,10-13,15-18,27,29H,6-9,14H2,1H3
MVZDUMARVLNOQU-UHFFFAOYSA-N
CC1CC(=O)N(C(C2CC2)C2CC2)C2=CC=C(N[S](=O)(=O)C3=CC=C(Br)C4=C3C=CC=C4)C=C12
C27H27BrN2O3S
CC1CC(=O)N(C(C2CC2)C2CC2)C2=CC=C(NS(=O)(=O)C3=CC=C(Br)C4=C3C=CC=C4)C=C12
null
4-bromo-N-[1-(dicyclopropylmethyl)-4-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]naphthalene-1-sulfonamide
null
null
null
InChI=1S/C18H13N2O4P/c21-25(22,23)16-7-3-6-14(11-16)17-19-18(24-20-17)15-9-8-12-4-1-2-5-13(12)10-15/h1-11H,(H2,21,22,23)
MVZJOZKIZUTYGA-UHFFFAOYSA-N
O[P](O)(=O)C1=CC=CC(=C1)C1=NOC(=N1)C1=CC2=C(C=CC=C2)C=C1
C18H13N2O4P
OP(O)(=O)C1=CC=CC(=C1)C1=NOC(=N1)C1=CC2=C(C=CC=C2)C=C1
null
{3-[5-(naphthalen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl}phosphonic acid
null
null
null
InChI=1S/C54H33N3O2/c1-2-8-37-31-38(15-14-34(37)7-1)39-22-28-45-40(32-39)16-17-41-33-44(27-29-46(41)45)57(43-25-20-36(21-26-43)54-56-48-10-3-4-11-49(48)59-54)42-23-18-35(19-24-42)47-9-5-12-50-52(47)53-51(58-50)13-6-30-55-53/h1-33H
MVZMHDRFUYSDQQ-UHFFFAOYSA-N
C1=CC=C2C=C(C=CC2=C1)C3=CC4=C(C=C3)C5=C(C=C4)C=C(C=C5)N(C6=CC=C(C=C6)C7=C8C(=CC=C7)OC9=C8N=CC=C9)C1=CC=C(C=C1)C1=NC2=CC=CC=C2O1
C54H33N3O2
C1=CC=C2C=C(C=CC2=C1)C3=CC4=C(C=C3)C5=C(C=C4)C=C(C=C5)N(C6=CC=C(C=C6)C7=C8C(=CC=C7)OC9=C8N=CC=C9)C1=CC=C(C=C1)C1=NC2=CC=CC=C2O1
N-[4-([1]benzofuro[3,2-b]pyridin-9-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-naphthalen-2-ylphenanthren-2-amine
N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-(naphthalen-2-yl)-N-(4-{8-oxa-3-azatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-13-yl}phenyl)phenanthren-2-amine
null
null
null
InChI=1S/C19H17N5O2/c25-17(10-13-6-2-1-3-7-13)21-18-14-11-24(12-16(14)22-23-18)19(26)15-8-4-5-9-20-15/h1-9H,10-12H2,(H2,21,22,23,25)
MVZWSIOLMUCBKP-UHFFFAOYSA-N
O=C(CC1=CC=CC=C1)NC1=NNC2=C1CN(C2)C(=O)C1=CC=CC=N1
C19H17N5O2
null
null
2-phenyl-N-[5-(pyridine-2-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl]acetamide
null
null
null
InChI=1S/C51H63N5O8SSi/c1-33(2)66(34(3)4,35(5)6)63-32-61-47-46(58)44(30-62-51(37-16-12-10-13-17-37,38-20-24-40(59-8)25-21-38)39-22-26-41(60-9)27-23-39)64-49(47)56-31-52-45-43(28-29-65-42-18-14-11-15-19-42)54-50(53-36(7)57)55-48(45)56/h10-27,31,33-35,44,46-47,49,58H,28-30,32H2,1-9H3,(H,53,54,55,57)/t44-,46-,47-,49-/m1/s...
MVZYCLLZJSYTGG-PTQQLYDYSA-N
COC1=CC=C(C=C1)C(OC[C@H]1O[C@H]([C@H](OCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1O)N1C=NC2=C(CCSC3=CC=CC=C3)N=C(NC(C)=O)N=C12)(C1=CC=CC=C1)C1=CC=C(OC)C=C1
C51H63N5O8SSi
COC1=CC=C(C=C1)C(OCC1OC(C(OCO[Si](C(C)C)(C(C)C)C(C)C)C1O)N1C=NC2=C(CCSC3=CC=CC=C3)N=C(NC(C)=O)N=C12)(C1=CC=CC=C1)C1=CC=C(OC)C=C1
null
N-{9-[(2R,3R,4R,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxy-3-({[tris(propan-2-yl)silyl]oxy}methoxy)oxolan-2-yl]-6-[2-(phenylsulfanyl)ethyl]-9H-purin-2-yl}acetamide
null
null
null
InChI=1S/C57H95N19O22S/c1-26(2)17-33(73-55(96)44(60)27(3)4)49(90)66-29(9-6-7-14-58)46(87)75-38(23-77)53(94)70-34(18-28-22-63-25-65-28)50(91)69-32(13-16-99-5)48(89)71-35(19-40(59)79)51(92)67-30(10-8-15-64-57(61)62)45(86)68-31(11-12-41(80)81)47(88)76-39(24-78)54(95)72-36(20-42(82)83)52(93)74-37(56(97)98)21-43(84)85/h22,2...
MVZYXAABMOPSDI-IGDLONBLSA-N
CSCC[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O
C57H95N19O22S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanamido]hexanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-carbamoylpropanamido]-5-carbamimidamidopentanamido]-4-carboxybutanamido]...
null
null
null
InChI=1S/C21H24N2O3/c1-14(2)18(19(24)22-26)23-13-21(3,20(23)25)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,14,18,26H,13H2,1-3H3,(H,22,24)/t18-,21?/m1/s1
MVZZMAUYKKGVPG-ITUIMRKVSA-N
CC(C)[C@@H](N1CC(C)(C1=O)C1=CC=C(C=C1)C1=CC=CC=C1)C(=O)NO
C21H24N2O3
null
null
(2R)-2-(3-{[1,1'-biphenyl]-4-yl}-3-methyl-2-oxoazetidin-1-yl)-N-hydroxy-3-methylbutanamide
null
null
null
InChI=1S/C21H23F6NO3.ClH/c22-16-5-4-14(18(23)19(16)24)2-1-9-31-17-6-3-13(10-15(17)21(25,26)27)7-8-20(28,11-29)12-30;/h3-6,10,29-30H,1-2,7-9,11-12,28H2;1H
MWADOMXVWBRDPS-UHFFFAOYSA-N
C1=CC(=C(C=C1CCC(CO)(CO)N)C(F)(F)F)OCCCC2=C(C(=C(C=C2)F)F)F.Cl
C21H24ClF6NO3
C1=CC(=C(C=C1CCC(CO)(CO)N)C(F)(F)F)OCCCC2=C(C(=C(C=C2)F)F)F.Cl
2-amino-2-[2-[3-(trifluoromethyl)-4-[3-(2,3,4-trifluorophenyl)propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride
2-amino-2-{2-[3-(trifluoromethyl)-4-[3-(2,3,4-trifluorophenyl)propoxy]phenyl]ethyl}propane-1,3-diol hydrochloride
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001100","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0001897","CHEMONTID:0000286","CHEMONTID:0001517","CHEMONTID:0000469","CHEMONTID:0003921","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents...
{"jp":1,"ep":2,"ca":1,"us":1}
null
InChI=1S/C27H32BrN7O3/c1-33(2)18-24-29-12-15-35(24)21-9-6-19(7-10-21)26(37)31-22(27(38)34-13-4-3-5-14-34)16-25(36)32-23-11-8-20(28)17-30-23/h6-12,15,17,22H,3-5,13-14,16,18H2,1-2H3,(H,31,37)(H,30,32,36)/t22-/m0/s1
MWAIBIFDJOMYFN-QFIPXVFZSA-N
CN(C)CC1=NC=CN1C1=CC=C(C=C1)C(=O)N[C@@H](CC(=O)NC1=CC=C(Br)C=N1)C(=O)N1CCCCC1
C27H32BrN7O3
CN(C)Cc1nccn1-c1ccc(C(=O)N[C@@H](CC(=O)Nc2ccc(Br)cn2)C(=O)N2CCCCC2)cc1
N-[(2S)-4-[(5-bromopyridin-2-yl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzamide
(3S)-N-(5-bromopyridin-2-yl)-3-[(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}phenyl)formamido]-4-oxo-4-(piperidin-1-yl)butanamide
{"alternativeParents":["CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0002327","CHEMONTID:0000335","CHEMONTID:0000321","CHEMONTID:0003282","CHEMONTID:0003899","CHEMONTID:0002311","CHEMONTID:0003886","CHEMONTID:0001029","CHEMONTID:0000331","CHEMONTID:0000089","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:000223...
null
null
InChI=1S/C54H34N2S/c1-2-14-35(15-3-1)37-26-29-39(30-27-37)55(40-31-28-36-16-4-5-17-38(36)32-40)49-33-51-53(45-22-8-6-20-43(45)49)54-46-23-9-7-21-44(46)50(34-52(54)57-51)56-47-24-12-10-18-41(47)42-19-11-13-25-48(42)56/h1-34H
MWAIGPGTWVZERC-UHFFFAOYSA-N
S1C2=C(C3=C1C=C(N1C4=CC=CC=C4C4=CC=CC=C14)C1=CC=CC=C31)C1=CC=CC=C1C(=C2)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC2=C(C=CC=C2)C=C1
C54H34N2S
C1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC4=CC=CC=C4C=C3)C5=CC6=C(C7=CC=CC=C75)C8=C(S6)C=C(C9=CC=CC=C98)N1C2=CC=CC=C2C2=CC=CC=C21
null
N-{[1,1'-biphenyl]-4-yl}-15-(9H-carbazol-9-yl)-N-(naphthalen-2-yl)-12-thiapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
null
{"wo":1}
null
InChI=1S/C9H12F3N5/c10-9(11,12)6-14-7(13)16-8(15-6)17-4-2-1-3-5-17/h1-5H2,(H2,13,14,15,16)
MWAKFYJIMXPMPY-UHFFFAOYSA-N
NC1=NC(=NC(=N1)N1CCCCC1)C(F)(F)F
C9H12F3N5
null
null
4-(piperidin-1-yl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine
null
null
null
InChI=1S/C8H14S2/c1-5-7-8(6-2,9-3)10-4/h5-6H,1-2,7H2,3-4H3
MWANSTXEWYFTAZ-UHFFFAOYSA-N
CSC(CC=C)(SC)C=C
C8H14S2
null
null
3,3-bis(methylsulfanyl)hexa-1,5-diene
null
null
null
InChI=1S/C31H31F2N3O5/c1-41-31(40)23-8-6-22(7-9-23)30(39)36-18-26(28(37)34-16-14-20-2-10-24(32)11-3-20)27(19-36)29(38)35-17-15-21-4-12-25(33)13-5-21/h2-13,26-27H,14-19H2,1H3,(H,34,37)(H,35,38)/t26-,27-/m1/s1
MWANXZYBTKAWJR-OBXPXUJESA-N
COC(=O)C1=CC=C(C=C1)C(=O)N1C[C@H]([C@@H](C1)C(=O)NCCC1=CC=C(F)C=C1)C(=O)NCCC1=CC=C(F)C=C1
C31H31F2N3O5
null
null
methyl 4-[(3S,4S)-3,4-bis({[2-(4-fluorophenyl)ethyl]carbamoyl})pyrrolidine-1-carbonyl]benzoate
null
null
null
InChI=1S/C7H18O7P2.H3N/c1-2-3-4-5-6-14-7(15(8,9)10)16(11,12)13;/h7H,2-6H2,1H3,(H2,8,9,10)(H2,11,12,13);1H3
MWAPZULQOCOLOL-UHFFFAOYSA-N
N.CCCCCCOC([P](O)(O)=O)[P](O)(O)=O
C7H21NO7P2
null
null
[(hexyloxy)(phosphono)methyl]phosphonic acid amine
null
null
null
InChI=1S/C19H13F3IN5OS2/c1-2-30-18-17(26-15-4-3-11(23)9-27(15)18)28-10-25-14(8-16(28)29)13-7-12(5-6-24-13)31-19(20,21)22/h3-10H,2H2,1H3
MWAQEPCZHRDAOV-UHFFFAOYSA-N
CCSC1=C(N=C2C=CC(I)=CN12)N1C=NC(=CC1=O)C1=CC(SC(F)(F)F)=CC=N1
C19H13F3IN5OS2
null
null
3-[3-(ethylsulfanyl)-6-iodoimidazo[1,2-a]pyridin-2-yl]-6-{4-[(trifluoromethyl)sulfanyl]pyridin-2-yl}-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C21H18BrF3N2O2/c1-21(3-4-21)11-29-19(28)8-14(13-2-5-27-10-16(13)22)15(9-26)12-6-17(23)20(25)18(24)7-12/h2,5-7,10,14-15H,3-4,8,11H2,1H3/t14-,15+/m0/s1
MWASOEBVKGDWJM-LSDHHAIUSA-N
CC1(COC(=O)C[C@H]([C@H](C#N)C2=CC(F)=C(F)C(F)=C2)C2=CC=NC=C2Br)CC1
C21H18BrF3N2O2
null
null
(1-methylcyclopropyl)methyl (3R,4S)-3-(3-bromopyridin-4-yl)-4-cyano-4-(3,4,5-trifluorophenyl)butanoate
null
null
null
InChI=1S/C78H129N23O30/c1-7-38(4)62(101-71(123)45(16-10-13-29-81)91-67(119)44(15-9-12-28-80)92-74(126)52(32-55(83)103)99-72(124)50(30-37(2)3)96-70(122)48(20-25-60(111)112)90-64(116)42(82)17-22-57(105)106)77(129)95-49(21-26-61(113)114)69(121)93-46(18-23-58(107)108)65(117)87-39(5)63(115)89-43(14-8-11-27-79)68(120)98-53(3...
MWAUQJPLCCOGSH-UWAPLBEWSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(O)=O
C78H129N23O30
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-4-carboxybutanamido]-4-methylpentanamido]-3-carbamoylpropanamido]hexanamido]hexanamido]-3-methylpentanamido]-4-carboxybutanamido]-4-carboxybutanami...
null
null
null
InChI=1S/C20H17F6N5O/c1-9-15(17(19(25)26)28-29(9)2)20(32)30(11-4-5-11)8-10-3-6-12(21)18(16(10)24)31-14(23)7-13(22)27-31/h3,6-7,11,19H,4-5,8H2,1-2H3
MWAVCLQBZDEZRA-UHFFFAOYSA-N
CN1N=C(C(F)F)C(C(=O)N(CC2=C(F)C(N3N=C(F)C=C3F)=C(F)C=C2)C2CC2)=C1C
C20H17F6N5O
null
null
N-cyclopropyl-N-{[3-(3,5-difluoro-1H-pyrazol-1-yl)-2,4-difluorophenyl]methyl}-3-(difluoromethyl)-1,5-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C17H20N6O5/c1-28-16(27)10-2-4-11(5-3-10)22(8-24)7-12-6-19-14-13(23(12)9-25)15(26)21-17(18)20-14/h2-5,8,12,25H,6-7,9H2,1H3,(H4,18,19,20,21,26)
MWAZREGWCGVKTO-UHFFFAOYSA-N
COC(=O)C1=CC=C(C=C1)N(CC1CNC2=C(N1CO)C(=O)N=C(N)N2)C=O
C17H20N6O5
null
null
methyl 4-(N-{[2-amino-5-(hydroxymethyl)-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}formamido)benzoate
null
null
null
InChI=1S/C27H31ClN6O2S/c1-5-19-22(6-2)33(15-17-10-11-17)29-26(19)18-12-13-24(21(28)14-18)36-16-20-23(8-7-9-25(20)37-4)34-27(35)32(3)30-31-34/h7-9,12-14,17H,5-6,10-11,15-16H2,1-4H3
MWBGWOFVXQWLIT-UHFFFAOYSA-N
CCC1=C(CC)C(=NN1CC1CC1)C1=CC(Cl)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1
C27H31ClN6O2S
null
null
1-[2-({2-chloro-4-[1-(cyclopropylmethyl)-4,5-diethyl-1H-pyrazol-3-yl]phenoxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H15F2N3O4S/c1-23-11-13(16(22-23)17(19)20)18(24)21-14-9-5-6-10-15(14)27-28(25,26)12-7-3-2-4-8-12/h2-11,17H,1H3,(H,21,24)
MWBIMDXCAHADCT-UHFFFAOYSA-N
CN1C=C(C(=O)NC2=C(O[S](=O)(=O)C3=CC=CC=C3)C=CC=C2)C(=N1)C(F)F
C18H15F2N3O4S
null
null
2-[3-(difluoromethyl)-1-methyl-1H-pyrazole-4-amido]phenyl benzenesulfonate
null
null
null
InChI=1S/C20H15N5OS/c26-18(16-5-4-10-22-13-16)14-27-20-24-23-19(15-8-11-21-12-9-15)25(20)17-6-2-1-3-7-17/h1-13H,14H2
MWBJAGDRIRCELM-UHFFFAOYSA-N
O=C(CSC1=NN=C(N1C1=CC=CC=C1)C1=CC=NC=C1)C1=CN=CC=C1
C20H15N5OS
null
null
2-{[4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyridin-3-yl)ethan-1-one
null
null
null
InChI=1S/C20H11Cl2F6N5O2S/c1-32-19(34)33(31-30-32)13-4-2-3-8(16(23)24)10(13)7-35-14-6-12(21)9(5-11(14)20(26,27)28)18-29-15(22)17(25)36-18/h2-6,16H,7H2,1H3
MWBLNYNMTBKBQL-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=NC(Cl)=C(F)S3)C(Cl)=C2)C(F)(F)F)C(=CC=C1)C(F)F
C20H11Cl2F6N5O2S
null
null
1-(2-{[5-chloro-4-(4-chloro-5-fluoro-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-(difluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H17F7N2O3/c1-19(2)22(28,29)20(3,31-17(32)9-33-19)12-7-11(13(23)8-14(12)24)18-30-15-5-4-10(21(25,26)27)6-16(15)34-18/h4-8H,9H2,1-3H3,(H,31,32)/t20-/m1/s1
MWBLRRIJFNCTOY-HXUWFJFHSA-N
C[C@]1(C(C(OCC(=O)N1)(C)C)(F)F)C2=C(C=C(C(=C2)C3=NC4=C(O3)C=C(C=C4)C(F)(F)F)F)F
C22H17F7N2O3
CC1(C(C(NC(=O)CO1)(C)C2=C(C=C(C(=C2)C3=NC4=C(O3)C=C(C=C4)C(F)(F)F)F)F)(F)F)C
(5R)-5-[2,4-difluoro-5-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one
(5R)-5-{2,4-difluoro-5-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl}-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one
{"alternativeParents":["CHEMONTID:0000302","CHEMONTID:0001339","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0001663","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004140","CHEMONTID:0004150","CHEMONTID:0001517","CHEMONTID:0001831","CHEMONTID:0000278","CHEMONTID:000102...
{"ca":1,"ep":1,"jp":1,"us":2,"wo":1}
null
InChI=1S/C13H11ClN2O5S/c1-3-8(17)10-12(18)9-7(16(19)20)5-4-6(14)11(9)15-13(10)22(2)21/h4-5H,3H2,1-2H3,(H,15,18)
MWBNCNXQRGVARB-UHFFFAOYSA-N
CCC(=O)C1=C(NC2=C(Cl)C=CC(=C2C1=O)[N](=O)=O)[S](C)=O
C13H11ClN2O5S
null
null
8-chloro-2-methanesulfinyl-5-nitro-3-propanoyl-1,4-dihydroquinolin-4-one
null
null
null
InChI=1S/C59H37N7O2/c1-3-14-38(15-4-1)55-62-56(64-57(63-55)48-20-13-19-47-46-18-7-10-23-51(46)66(54(47)48)42-16-5-2-6-17-42)39-26-32-43(33-27-39)65(44-34-28-40(29-35-44)58-60-49-21-8-11-24-52(49)67-58)45-36-30-41(31-37-45)59-61-50-22-9-12-25-53(50)68-59/h1-37H
MWBNUVDWCJWYTK-UHFFFAOYSA-N
O1C2=CC=CC=C2N=C1C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=NC2=CC=CC=C2O1)C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=C2N(C3=CC=CC=C3C2=CC=C1)C1=CC=CC=C1
C59H37N7O2
null
null
4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-{4-[4-phenyl-6-(9-phenyl-9H-carbazol-1-yl)-1,3,5-triazin-2-yl]phenyl}aniline
null
null
null