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chemical-structure

Dataset card Data Studio Files
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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/C43H71N11O23/c1-17(2)31(40(73)54-33(19(4)58)42(75)49-24(43(76)77)14-30(65)66)52-39(72)26(16-56)51-37(70)23(13-29(63)64)48-38(71)25(15-55)50-35(68)21(7-5-6-12-44)46-36(69)22(9-11-28(61)62)47-41(74)32(18(3)57)53-34(67)20(45)8-10-27(59)60/h17-26,31-33,55-58H,5-16,44-45H2,1-4H3,(H,46,69)(H,47,74)(H,48,71)(H,49,75)...
BPUDWKMAVPGDHS-LSSLJGACSA-N
CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(O)=O
C43H71N11O23
null
null
(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-4-carboxybutanamido]-3-hydroxybutanamido]-4-carboxybutanamido]hexanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-methylbutanamido]-3-hydroxybutanamido]butanedioic acid
null
null
null
InChI=1S/C12H9FO5/c13-7-1-2-10-8(4-7)11(15)6(5-18-10)3-9(14)12(16)17/h1-2,4,6H,3,5H2,(H,16,17)/t6-/m1/s1
BPUFCELLOJPOQY-ZCFIWIBFSA-N
OC(=O)C(=O)C[C@@H]1COC2=CC=C(F)C=C2C1=O
C12H9FO5
OC(=O)C(=O)CC1COC2=CC=C(F)C=C2C1=O
null
3-[(3R)-6-fluoro-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-2-oxopropanoic acid
null
null
null
InChI=1S/C20H18N6S2.ClH.2Cl.Eu.H2O/c1-11-15-7-5-8-16(25-15)12(2)23-20(28)24-14(4)18-10-6-9-17(26-18)13(3)22-19(27)21-11;;;;;/h5-10H,1-4H3;1H;;;;1H2/q;;2*-1;+3;/p-1
BPUGOSFQDQNUAO-UHFFFAOYSA-M
C1=C2C(=[N]3C([N]4=C(C5=[N]6C(=CC=C5)C(=[N]5C([N]7=C(C(=[N]2[Eu+3]34657([OH2])([Cl-])[Cl-])C=C1)C)=S)C)C)=S)C.[Cl-]
C20H20Cl3EuN6OS2
null
null
null
null
null
null
InChI=1S/C10H20O3/c1-4-5-6-7-9(11)10(12)13-8(2)3/h8-9,11H,4-7H2,1-3H3
BPUHVFPFWAHQQK-UHFFFAOYSA-N
CCCCCC(O)C(=O)OC(C)C
C10H20O3
CCCCCC(C(=O)OC(C)C)O
propan-2-yl 2-hydroxyheptanoate
propan-2-yl 2-hydroxyheptanoate
{"alternativeparents":["CHEMONTID:0000324","CHEMONTID:0001540","CHEMONTID:0001661","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0003909","directparent":"CHEMONTID:0001334","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework"...
{"us":1,"wo":2}
null
InChI=1S/C28H24ClN9O2/c1-31-15-24(39)36(2)16-7-9-23(20(29)14-16)37-12-10-18-25(22-5-3-4-11-32-22)35-38(26(18)28(37)40)17-6-8-21-19(13-17)27(30)34-33-21/h3-14,31H,15H2,1-2H3,(H3,30,33,34)
BPUIJURYHLYPIN-UHFFFAOYSA-N
CNCC(=O)N(C)C1=CC(Cl)=C(C=C1)N1C=CC2=C(N(N=C2C2=CC=CC=N2)C2=CC=C3NN=C(N)C3=C2)C1=O
C28H24ClN9O2
null
null
N-{4-[1-(3-amino-1H-indazol-5-yl)-7-oxo-3-(pyridin-2-yl)-1H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]-3-chlorophenyl}-N-methyl-2-(methylamino)acetamide
null
null
null
InChI=1S/C20H15ClF2N2O3/c1-3-4-28-19(26)9-16(12-5-14(22)8-15(23)6-12)17(10-24)13-7-18(21)20(27-2)25-11-13/h1,5-8,11,16-17H,4,9H2,2H3/t16-,17+/m1/s1
BPUJEEXPFAMZMA-LQKAMQBPSA-N
COC1=NC=C(C=C1Cl)[C@H](C#N)[C@H](CC(=O)OCC#C)C1=CC(F)=CC(F)=C1
C20H15ClF2N2O3
null
null
prop-2-yn-1-yl (3S,4R)-4-(5-chloro-6-methoxypyridin-3-yl)-4-cyano-3-(3,5-difluorophenyl)butanoate
null
null
null
InChI=1S/C20H28O7S/c1-13-6-8-14(9-7-13)28(21,22)26-16-11-20(12-23-18(2,3)27-20)10-15-17(16)25-19(4,5)24-15/h6-9,15-17H,10-12H2,1-5H3
BPUOXOMHCKVMEV-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)OC1CC2(COC(C)(C)O2)CC2OC(C)(C)OC12
C20H28O7S
null
null
2,2,5',5'-tetramethyl-hexahydrospiro[1,3-benzodioxole-5,2'-[1,4]dioxolan]-7-yl 4-methylbenzene-1-sulfonate
null
null
null
InChI=1S/C22H28N2O3/c1-26-20-6-4-3-5-17(20)14-24-10-9-16-11-18(12-22(23)25)19(15-7-8-15)13-21(16)27-2/h3-6,11,13,15,24H,7-10,12,14H2,1-2H3,(H2,23,25)
BPUQPGDFYMAMHJ-UHFFFAOYSA-N
COC1=CC(C2CC2)=C(CC(N)=O)C=C1CCNCC1=C(OC)C=CC=C1
C22H28N2O3
COC1=CC(C2CC2)=C(CC(N)=O)C=C1CCNCC1=C(OC)C=CC=C1
null
2-[2-cyclopropyl-4-methoxy-5-(2-{[(2-methoxyphenyl)methyl]amino}ethyl)phenyl]acetamide
null
null
null
InChI=1S/C22H22N2O6/c1-27-15-9-8-13(19(12-15)29-3)10-16-21(25)24-17(22(26)23-16)11-14-6-5-7-18(28-2)20(14)30-4/h5-12H,1-4H3,(H,23,26)(H,24,25)/b16-10-,17-11-
BPURCVYUJCUSJW-APGQMXJTSA-N
COC1=CC(OC)=C(\C=C2/NC(=O)\C(NC2=O)=C\C2=C(OC)C(OC)=CC=C2)C=C1
C22H22N2O6
null
null
(3Z,6Z)-3-[(2,3-dimethoxyphenyl)methylidene]-6-[(2,4-dimethoxyphenyl)methylidene]piperazine-2,5-dione
null
null
null
InChI=1S/C69H109N15O15S/c1-10-41(7)57(84-68(97)58(42(8)11-2)83-62(91)49(27-28-55(86)87)75-63(92)52(33-39(3)4)79-59(88)47(72)34-43-19-13-12-14-20-43)67(96)77-50(29-32-100-9)61(90)81-54(36-45-37-73-38-74-45)64(93)80-53(35-44-23-25-46(85)26-24-44)65(94)82-56(40(5)6)66(95)76-48(21-15-17-30-70)60(89)78-51(69(98)99)22-16-18-...
BPUVVOVIPWCPQL-KNMODNJSSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O
C69H109N15O15S
null
null
(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-methylpentanamido]-4-carboxybutanamido]-3-methylpentanamido]-3-methylpentanamido]-4-(methylsulfanyl)butanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-met...
null
null
null
InChI=1S/C11H5F6N3O2S/c12-10(13,14)8-19-7(20-22-8)5-1-3-6(4-2-5)18-9(21)23-11(15,16)17/h1-4H,(H,18,21)
BPUWSARMVVTJNS-UHFFFAOYSA-N
FC(F)(F)SC(=O)NC1=CC=C(C=C1)C1=NOC(=N1)C(F)(F)F
C11H5F6N3O2S
null
null
N-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}[(trifluoromethyl)sulfanyl]formamide
null
null
null
InChI=1S/C26H25BrFN5OS/c1-14-10-21(27)25(29-16(14)3)19-12-22(28)24(11-15(19)2)35-13-20-18(17-8-9-17)6-5-7-23(20)33-26(34)32(4)30-31-33/h5-7,10-12,17H,8-9,13H2,1-4H3
BPUWZSVLUYSXIF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(F)C=C(C(C)=C2)C2=C(Br)C=C(C)C(C)=N2)C(=CC=C1)C1CC1
C26H25BrFN5OS
null
null
1-[2-({[4-(3-bromo-5,6-dimethylpyridin-2-yl)-2-fluoro-5-methylphenyl]sulfanyl}methyl)-3-cyclopropylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H22ClNO3/c24-20-12-16(7-10-25-20)15-5-6-17(14-3-4-14)18(11-15)21-19(26)13-23(28-22(21)27)8-1-2-9-23/h5-7,10-12,14,26H,1-4,8-9,13H2
BPUXXXSBNDMSQE-UHFFFAOYSA-N
OC1=C(C(=O)OC2(CCCC2)C1)C1=C(C=CC(=C1)C1=CC=NC(Cl)=C1)C1CC1
C23H22ClNO3
null
null
8-[5-(2-chloropyridin-4-yl)-2-cyclopropylphenyl]-9-hydroxy-6-oxaspiro[4.5]dec-8-en-7-one
null
null
null
InChI=1S/C19H22BrN3S/c1-12(2)16-11-24-18(21-16)19(4,5)23-10-13(3)17(22-23)14-8-6-7-9-15(14)20/h6-12H,1-5H3
BPVCMFSSUSSYRF-UHFFFAOYSA-N
CC(C)C1=CSC(=N1)C(C)(C)N1C=C(C)C(=N1)C1=C(Br)C=CC=C1
C19H22BrN3S
null
null
2-{2-[3-(2-bromophenyl)-4-methyl-1H-pyrazol-1-yl]propan-2-yl}-4-(propan-2-yl)-1,3-thiazole
null
null
null
InChI=1S/C18H23N3O2/c22-17(20-11-8-14-6-9-19-10-7-14)15-4-3-5-16(15)18(23)21-12-1-2-13-21/h4,6-7,9-10,16H,1-3,5,8,11-13H2,(H,20,22)
BPVGFUXSTDGMGM-UHFFFAOYSA-N
C1CCN(C1)C(=O)C2CCC=C2C(=O)NCCC3=CC=NC=C3
C18H23N3O2
C1CCN(C1)C(=O)C2CCC=C2C(=O)NCCC3=CC=NC=C3
N-(2-pyridin-4-ylethyl)-5-(pyrrolidine-1-carbonyl)cyclopentene-1-carboxamide
N-[2-(pyridin-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclopent-1-ene-1-carboxamide
{"alternativeParents":["CHEMONTID:0000089","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003023","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C18H11BrF3N5O3/c19-13-8-10(20)4-5-14(13)27-7-6-16(25-27)29-9-12-11(17(28)24-26-23)2-1-3-15(12)30-18(21)22/h1-8,18H,9H2
BPVIKSGLTWCQTB-UHFFFAOYSA-N
FC(F)OC1=CC=CC(C(=O)N=[N+]=[N-])=C1COC1=NN(C=C1)C1=C(Br)C=C(F)C=C1
C18H11BrF3N5O3
null
null
2-({[1-(2-bromo-4-fluorophenyl)-1H-pyrazol-3-yl]oxy}methyl)-3-(difluoromethoxy)benzoyl azide
null
null
null
InChI=1S/C17H12ClF2N3O3S/c1-23-16(17(24)21-12-5-6-14(20)13(18)8-12)9-15(22-27(23,25)26)10-3-2-4-11(19)7-10/h2-9H,1H3,(H,21,24)
BPVLQYVPFMSGNZ-UHFFFAOYSA-N
CN1C(=CC(=NS1(=O)=O)C2=CC(=CC=C2)F)C(=O)NC3=CC(=C(C=C3)F)Cl
C17H12ClF2N3O3S
CN1C(=CC(=NS1(=O)=O)C2=CC(=CC=C2)F)C(=O)NC3=CC(=C(C=C3)F)Cl
N-(3-chloro-4-fluorophenyl)-5-(3-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
N-(3-chloro-4-fluorophenyl)-5-(3-fluorophenyl)-2-methyl-1,1-dioxo-2H-1λ⁶,2,6-thiadiazine-3-carboxamide
null
null
null
InChI=1S/C15H20N2O2.C2HF3O2/c1-18-9-6-11-2-3-13-14(10-11)19-15(17-13)12-4-7-16-8-5-12;3-2(4,5)1(6)7/h2-3,10,12,16H,4-9H2,1H3;(H,6,7)
BPVOTWBESIMEOV-UHFFFAOYSA-N
OC(=O)C(F)(F)F.COCCC1=CC=C2N=C(OC2=C1)C1CCNCC1
C17H21F3N2O4
null
null
6-(2-methoxyethyl)-2-(piperidin-4-yl)-1,3-benzoxazole; trifluoroacetic acid
null
null
null
InChI=1S/C24H19ClF6N4OS/c1-37-9-20(36)35-12-21(10-32,13-35)19-3-2-14(8-33-19)18-7-22(11-34-18,24(29,30)31)15-4-16(23(26,27)28)6-17(25)5-15/h2-6,8H,7,9,11-13H2,1H3
BPVRBGYTBPTQGR-UHFFFAOYSA-N
CSCC(=O)N1CC(C1)(C#N)C1=NC=C(C=C1)C1=NCC(C1)(C1=CC(=CC(Cl)=C1)C(F)(F)F)C(F)(F)F
C24H19ClF6N4OS
null
null
3-(5-{3-[3-chloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl}pyridin-2-yl)-1-[2-(methylsulfanyl)acetyl]azetidine-3-carbonitrile
null
null
null
InChI=1S/C29H29FN10O/c30-26-25-24(40(38-26)22-10-5-7-18(12-22)27-35-29(41)37-36-27)16-39(17-34-25)28-32-14-20(15-33-28)23-11-4-1-6-19(23)13-31-21-8-2-3-9-21/h1,4-7,10-12,14-15,21,31,34H,2-3,8-9,13,16-17H2,(H2,35,36,37,41)
BPVWDFIMZZDZIL-UHFFFAOYSA-N
FC1=NN(C2=C1NCN(C2)C1=NC=C(C=N1)C1=C(CNC2CCCC2)C=CC=C1)C1=CC(=CC=C1)C1=NNC(=O)N1
C29H29FN10O
null
null
3-{3-[6-(5-{2-[(cyclopentylamino)methyl]phenyl}pyrimidin-2-yl)-3-fluoro-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C25H22N2O2S/c1-4-10-20(11-5-1)17-28-23-16-24(29-18-21-12-6-2-7-13-21)27-25(26-23)30-19-22-14-8-3-9-15-22/h1-16H,17-19H2
BPVWDMDVXQXXFN-UHFFFAOYSA-N
C(OC1=CC(OCC2=CC=CC=C2)=NC(SCC2=CC=CC=C2)=N1)C1=CC=CC=C1
C25H22N2O2S
null
null
4,6-bis(benzyloxy)-2-(benzylsulfanyl)pyrimidine
null
null
null
InChI=1S/C21H24O6/c22-13-19(23)18(11-12-26-14-16-7-3-1-4-8-16)20(24)15-27-21(25)17-9-5-2-6-10-17/h1-10,13,18-20,23-24H,11-12,14-15H2/t18-,19-,20+/m0/s1
BPVWODHYKDWGEN-SLFFLAALSA-N
O[C@H](COC(=O)C1=CC=CC=C1)[C@@H](CCOCC1=CC=CC=C1)[C@@H](O)C=O
C21H24O6
null
null
(2S,3R,4R)-3-[2-(benzyloxy)ethyl]-2,4-dihydroxy-5-oxopentyl benzoate
null
null
null
InChI=1S/C21H25N4O.3CH3.Sn/c1-5-10-23-12-19(26)25-13-24(17-8-6-16(7-9-17)14(2)3)21-20(25)18(23)11-15(4)22-21;;;;/h6-8,11,14H,5,10,12-13H2,1-4H3;3*1H3;
BPVXIFPTIUTBKS-UHFFFAOYSA-N
CCCN1CC(=O)N2CN(C3=NC(C)=CC1=C23)C1=C(C=C(C=C1)C(C)C)[Sn](C)(C)C |c:13,16,22,24,t:10,20,(15.81,3.28,;14.54,4.15,;13.15,3.48,;11.88,4.34,;12,5.88,;10.72,6.73,;10.82,8.27,;9.32,6.06,;7.83,6.53,;6.93,5.28,;7.85,4.02,;7.64,2.48,;8.85,1.53,;8.65,,;10.27,2.12,;10.48,3.66,;9.25,4.55,;5.39,5.28,;4.62,6.62,;3.08,6.62,;2.31,5.28...
C24H34N4OSn
null
null
6-methyl-3-[4-(propan-2-yl)-2-(trimethylstannyl)phenyl]-9-propyl-1,3,5,9-tetraazatricyclo[6.3.1.0⁴,¹²]dodeca-4,6,8(12)-trien-11-one
null
null
null
InChI=1S/C21H14F4N4O/c1-2-17-19(18-15(24)10-13(23)11-16(18)25)29(14-6-3-5-12(22)9-14)21(30)20(27-17)28-8-4-7-26-28/h3-11H,2H2,1H3
BPVYAUZXFLMCHL-UHFFFAOYSA-N
CCC1=C(N(C2=CC(F)=CC=C2)C(=O)C(=N1)N1C=CC=N1)C1=C(F)C=C(F)C=C1F
C21H14F4N4O
CCC1=C(N(C2=CC(F)=CC=C2)C(=O)C(=N1)N1C=CC=N1)C1=C(F)C=C(F)C=C1F
null
5-ethyl-1-(3-fluorophenyl)-3-(1H-pyrazol-1-yl)-6-(2,4,6-trifluorophenyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C23H25N5O6/c29-14-18(21(30)26-32)28(13-17-3-1-8-25-12-17)22(31)23(6-2-7-23)19-11-20(27-34-19)33-15-16-4-9-24-10-5-16/h1,3-5,8-12,18,29,32H,2,6-7,13-15H2,(H,26,30)/t18-/m1/s1
BPWCEIOIHGMVFF-GOSISDBHSA-N
OC[C@@H](N(CC1=CN=CC=C1)C(=O)C1(CCC1)C1=CC(OCC2=CC=NC=C2)=NO1)C(=O)NO
C23H25N5O6
null
null
(2R)-N,3-dihydroxy-2-{N-[(pyridin-3-yl)methyl]-1-(1-{3-[(pyridin-4-yl)methoxy]-1,2-oxazol-5-yl}cyclobutyl)formamido}propanamide
null
null
null
InChI=1S/C38H32Cl4O6/c1-17-9-25(10-18(2)29(17)39)45-35-33(43)37(47-27-13-21(5)31(41)22(6)14-27)38(48-28-15-23(7)32(42)24(8)16-28)34(44)36(35)46-26-11-19(3)30(40)20(4)12-26/h9-16H,1-8H3
BPWCPUDNSWAOMS-UHFFFAOYSA-N
CC1=CC(OC2=C(OC3=CC(C)=C(Cl)C(C)=C3)C(=O)C(OC3=CC(C)=C(Cl)C(C)=C3)=C(OC3=CC(C)=C(Cl)C(C)=C3)C2=O)=CC(C)=C1Cl
C38H32Cl4O6
null
null
tetrakis(4-chloro-3,5-dimethylphenoxy)cyclohexa-2,5-diene-1,4-dione
null
null
null
InChI=1S/C29H31N2.2C15H11N2.Ir/c1-18(2)22-16-23-26-25(19(22)3)20-10-4-5-11-21(20)27-30-17-24(31(26)27)29-14-8-6-12-28(23,29)13-7-9-15-29;2*1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;/h4-5,10,16-18H,6-9,12-15H2,1-3H3;2*1-9,11-12H;/q-1;2*-3;+7
BPWDOIXXGCXVEC-UHFFFAOYSA-N
C12=C[N]3=C4C5=C(C6=C(C(=CC(=C6N14)C14C2(CCCC1)CCCC4)C(C)C)C)C=CC=[C-]5[Ir+7]31=23=[C--]4N(C=CN4C4=CC=CC=C4)C4=CC=CC=[C-]14.C1(=CC=CC=C1)N1[C--]=2N(C=C1)C1=CC=CC=[C-]31
C59H53IrN6
null
null
16-methyl-5',5''-diphenyl-17-(propan-2-yl)-4λ⁵-spiro[4λ⁵,13-diaza-5-iridoctacyclo[18.4.4.0¹,²⁰.0²,¹³.0⁴,¹².0⁶,¹¹.0¹⁰,¹⁵.0¹⁴,¹⁹]octacosane-5,7':5,7''-bis([2,5]diaza-[7]iridatricyclo[6.4.0.0²,⁶]dodecane]-1'(12'),1''(12''),2,3',3'',4(12),5(6'),5(6''),6,8,8',8'',10,10',10'',14(19),15,17-octadecaene-5,5,5,5,5,5,5-heptakis(y...
null
null
null
InChI=1S/C23H19Cl3O3/c1-2-11-8-18(25)15(12-6-7-17(24)19(26)9-12)10-16(11)20-22(28)13-4-3-5-14(21(13)27)23(20)29/h6-10,13-14,28H,2-5H2,1H3
BPWDVQGZDYFNGZ-UHFFFAOYSA-N
CCC1=C(C=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C=C1)C1=C(O)C2CCCC(C2=O)C1=O
C23H19Cl3O3
null
null
4-hydroxy-3-{3',4',6-trichloro-4-ethyl-[1,1'-biphenyl]-3-yl}bicyclo[3.3.1]non-3-ene-2,9-dione
null
null
null
InChI=1S/C19H18N2O4.K.Nb.2O2/c1-12(20-16-9-5-3-7-14(16)18(22)23)11-13(2)21-17-10-6-4-8-15(17)19(24)25;;;2*1-2/h3-10H,11H2,1-2H3,(H,22,23)(H,24,25);;;;/q;+1;+5;2*-2/p-2
BPWGQGOHBZFJEI-UHFFFAOYSA-L
[Nb+5]1234567[N](=C(CC(=[N]1C1=CC=CC=C1C([O-]2)=O)C)C)C1=CC=CC=C1C([O-]3)=O.[O-]4[O-]5.[O-]6[O-]7.[K+]
C19H16KN2NbO8
null
null
null
null
null
null
InChI=1S/C24H21BrF3N3O5/c1-3-11-31-23(34)19(21(33)29-15-9-10-16(17(25)13-15)24(26,27)28)20(22(30-31)35-2)36-18(32)12-14-7-5-4-6-8-14/h4-10,13H,3,11-12H2,1-2H3,(H,29,33)
BPWJVKOYXYJIAQ-UHFFFAOYSA-N
CCCN1N=C(OC)C(OC(=O)CC2=CC=CC=C2)=C(C(=O)NC2=CC(Br)=C(C=C2)C(F)(F)F)C1=O
C24H21BrF3N3O5
null
null
5-{[3-bromo-4-(trifluoromethyl)phenyl]carbamoyl}-3-methoxy-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl 2-phenylacetate
null
null
null
InChI=1S/C14H13F12N3O2.2Mn/c15-11(16,17)7(5-9(30)13(21,22)23)28-3-1-27-2-4-29-8(12(18,19)20)6-10(31)14(24,25)26;;/h27H,1-6H2;;/q;2*+2
BPWKVYCOSNOITG-UHFFFAOYSA-N
FC(F)(F)C1=[O][Mn++][N](CC[NH]2CC[N]3=C(CC(=[O][Mn++]23)C(F)(F)F)C(F)(F)F)=C(C1)C(F)(F)F
C14H13F12Mn2N3O2
FC(F)(F)C1=[O][Mn++][N](CC[NH]2CC[N]3=C(CC(=[O][Mn++]23)C(F)(F)F)C(F)(F)F)=C(C1)C(F)(F)F
null
null
null
null
null
InChI=1S/C20H24Cl2N2O5S/c1-20(2,3)29-19(26)24-13-7-8-14(24)10-12(9-13)11-30(27,28)23-18(25)15-5-4-6-16(21)17(15)22/h4-6,11,13-14H,7-10H2,1-3H3,(H,23,25)
BPWLQYMNHWUKFD-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1C2CCC1CC(C2)=C[S](=O)(=O)NC(=O)C1=C(Cl)C(Cl)=CC=C1
C20H24Cl2N2O5S
CC(C)(C)OC(=O)N1C2CCC1CC(C2)=CS(=O)(=O)NC(=O)C1=C(Cl)C(Cl)=CC=C1
null
tert-butyl 3-({[(2,3-dichlorophenyl)formamido]sulfonyl}methylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
null
null
null
InChI=1S/C54H38N4/c1-54(2)47-28-11-9-26-43(47)45-30-31-46-44-27-10-12-29-48(44)58(50(46)49(45)54)53-56-51(36-18-7-4-8-19-36)55-52(57-53)42-25-15-24-41(34-42)40-23-14-22-39(33-40)38-21-13-20-37(32-38)35-16-5-3-6-17-35/h3-34H,1-2H3
BPWRELVLBCPLNM-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=C1C1=C(C=C2)C2=CC=CC=C2N1C1=NC(=NC(=N1)C1=CC(=CC=C1)C1=CC(=CC=C1)C1=CC(=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C54H38N4
null
null
2-(3'-{[1,1'-biphenyl]-3-yl}-[1,1'-biphenyl]-3-yl)-4-{12,12-dimethyl-11H,12H-indeno[2,1-a]carbazol-11-yl}-6-phenyl-1,3,5-triazine
null
null
null
InChI=1S/C34H58N8O13/c1-2-3-4-5-6-7-8-9-10-13-25(43)39-22(14-16-27(45)46)31(52)41-21(12-11-18-37-34(35)36)30(51)38-20-26(44)40-24(19-29(49)50)32(53)42-23(33(54)55)15-17-28(47)48/h21-24H,2-20H2,1H3,(H,38,51)(H,39,43)(H,40,44)(H,41,52)(H,42,53)(H,45,46)(H,47,48)(H,49,50)(H,54,55)(H4,35,36,37)/t21-,22-,23-,24-/m0/s1
BPWRTMAVOBFRGA-ZJZGAYNASA-N
CCCCCCCCCCCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C34H58N8O13
null
null
(2S)-2-[(2S)-2-{2-[(2S)-5-carbamimidamido-2-[(2S)-4-carboxy-2-dodecanamidobutanamido]pentanamido]acetamido}-3-carboxypropanamido]pentanedioic acid
null
null
null
InChI=1S/C27H22F6N2O/c28-26(29,30)21-10-20(11-22(13-21)27(31,32)33)23-6-5-17(12-24(23)16-3-4-16)25(36)35-9-7-19(15-35)18-2-1-8-34-14-18/h1-2,5-6,8,10-14,16,19H,3-4,7,9,15H2/t19-/m1/s1
BPWSDXLHOQDVBB-LJQANCHMSA-N
FC(F)(F)C1=CC(=CC(=C1)C1=C(C=C(C=C1)C(=O)N1CC[C@H](C1)C1=CN=CC=C1)C1CC1)C(F)(F)F
C27H22F6N2O
null
null
3-[(3S)-1-[2-cyclopropyl-3',5'-bis(trifluoromethyl)-[1,1'-biphenyl]-4-carbonyl]pyrrolidin-3-yl]pyridine
null
null
null
InChI=1S/C18H18Cl2N2O3/c1-8-13-14-10(7-24-16-12(20)6-5-11(19)15(14)16)18(3,4)25-17(13)22(21-8)9(2)23/h5-6,10,14H,7H2,1-4H3
BPWTVBZQNYSGIA-UHFFFAOYSA-N
CC(=O)N1N=C(C)C2=C1OC(C)(C)C1COC3=C(Cl)C=CC(Cl)=C3C21
C18H18Cl2N2O3
null
null
1-{3,6-dichloro-11,11,16-trimethyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-2,4,6,13(17),15-pentaen-14-yl}ethan-1-one
null
null
null
InChI=1S/C13H8ClF3N2O2/c1-2-8-5-18-7-10(14)12(8)20-11-4-3-9(6-19-11)21-13(15,16)17/h2-7H,1H2
BPWUBYJZUIHTRY-UHFFFAOYSA-N
FC(F)(F)OC1=CC=C(OC2=C(Cl)C=NC=C2C=C)N=C1
C13H8ClF3N2O2
null
null
3-chloro-5-ethenyl-4-{[5-(trifluoromethoxy)pyridin-2-yl]oxy}pyridine
null
null
null
InChI=1S/C20H17N3O4S/c1-13-11-28-12-16(13)26-17-9-8-14(10-21-17)20(2)18(24)23(19(25)27-20)22-15-6-4-3-5-7-15/h3-12,22H,1-2H3
BPWYUYAYIWSHEJ-UHFFFAOYSA-N
CC1=CSC=C1OC1=NC=C(C=C1)C1(C)OC(=O)N(NC2=CC=CC=C2)C1=O
C20H17N3O4S
null
null
5-methyl-5-{6-[(4-methylthiophen-3-yl)oxy]pyridin-3-yl}-3-(phenylamino)-1,3-oxazolidine-2,4-dione
null
null
null
InChI=1S/C22H25ClO5/c1-5-27-19(24)22(20(25)28-6-2,16-8-14-21(3,4)26)15-7-9-17-10-12-18(23)13-11-17/h10-13,26H,5-6,15-16H2,1-4H3
BPXIXSCCJRXDJA-UHFFFAOYSA-N
CCOC(=O)C(CC#CC1=CC=C(Cl)C=C1)(CC#CC(C)(C)O)C(=O)OCC
C22H25ClO5
null
null
1,3-diethyl 2-[3-(4-chlorophenyl)prop-2-yn-1-yl]-2-(4-hydroxy-4-methylpent-2-yn-1-yl)propanedioate
null
null
null
InChI=1S/C54H86N18O19/c1-24(2)41(70-49(86)36(23-73)69-46(83)34(19-38(58)77)63-39(78)21-56)50(87)64-30(12-7-8-16-55)45(82)68-35(20-40(79)80)47(84)67-33(18-27-22-62-29-11-6-5-10-28(27)29)48(85)71-43(26(4)75)52(89)72-42(25(3)74)51(88)65-31(13-9-17-61-54(59)60)44(81)66-32(53(90)91)14-15-37(57)76/h5-6,10-11,22,24-26,30-36,4...
BPXLQEWUYRFNMD-ZKTCPBEWSA-N
CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C54H86N18O19
CC(C)C(NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)CN)C(=O)NC(CCCCN)C(=O)NC(CC(O)=O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCC(N)=O)C(O)=O
null
(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-methylbutanamido]hexanamido]-3-carboxypropanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-4-carba...
null
null
null
InChI=1S/C14H11F10N3S/c1-2-10(7-25,8-3-4-9(27-26-8)12(17,18)19)28-6-5-11(15,16)13(20,21)14(22,23)24/h3-4H,2,5-6H2,1H3
BPXRJZVTVSGAHV-UHFFFAOYSA-N
CCC(SCCC(F)(F)C(F)(F)C(F)(F)F)(C#N)C1=CC=C(N=N1)C(F)(F)F
C14H11F10N3S
null
null
2-[(3,3,4,4,5,5,5-heptafluoropentyl)sulfanyl]-2-[6-(trifluoromethyl)pyridazin-3-yl]butanenitrile
null
null
null
InChI=1S/C33H34FN5O4/c1-7-25(40)37-13-14-38(20(5)16-37)32-22-15-23(34)27-26-21(9-8-10-24(26)42-6)17-43-31(27)30(22)39(33(41)36-32)29-19(4)11-12-35-28(29)18(2)3/h7-12,15,18,20H,1,13-14,16-17H2,2-6H3/t20-/m0/s1
BPXSVVXYNXQINM-FQEVSTJZSA-N
C[C@H]1CN(CCN1C2=NC(=O)N(C3=C4C(=C(C=C32)F)C5=C(CO4)C=CC=C5OC)C6=C(C=CN=C6C(C)C)C)C(=O)C=C
C33H34FN5O4
CC1CN(CCN1C2=NC(=O)N(C3=C4C(=C(C=C32)F)C5=C(CO4)C=CC=C5OC)C6=C(C=CN=C6C(C)C)C)C(=O)C=C
11-fluoro-10-methoxy-4-(4-methyl-2-propan-2-ylpyridin-3-yl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one
11-fluoro-10-methoxy-4-[4-methyl-2-(propan-2-yl)pyridin-3-yl]-1-[(2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl]-3H,4H,6H-isochromeno[4,3-h]quinazolin-3-one
null
null
null
InChI=1S/C19H20ClF3N8OS3/c1-5-34-17(25-24-16(19(21,22)23)15-13(20)9-30(26-15)33-4)35-10-12-11(2)7-6-8-14(12)31-18(32)29(3)27-28-31/h6-9H,5,10H2,1-4H3
BPXWZQUHAPSHGY-UHFFFAOYSA-N
CCSC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(C1=NN(SC)C=C1Cl)C(F)(F)F
C19H20ClF3N8OS3
null
null
1-[2-({[(2-{1-[4-chloro-1-(methylsulfanyl)-1H-pyrazol-3-yl]-2,2,2-trifluoroethylidene}hydrazin-1-ylidene)(ethylsulfanyl)methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C47H75NO6/c1-18-32(53-38(49)21-19-30-23-34(42(2,3)4)40(51)35(24-30)43(5,6)7)29-48-46(14,15)27-33(28-47(48,16)17)54-39(50)22-20-31-25-36(44(8,9)10)41(52)37(26-31)45(11,12)13/h23-26,32-33,51-52H,18-22,27-29H2,1-17H3
BPYFSWZMFNSERP-UHFFFAOYSA-N
CCC(CN1C(CC(CC1(C)C)OC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)(C)C)OC(=O)CCC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C
C47H75NO6
CCC(CN1C(CC(CC1(C)C)OC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)(C)C)OC(=O)CCC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C
[1-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]butyl]-2,2,6,6-tetramethylpiperidin-4-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
1-(4-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}-2,2,6,6-tetramethylpiperidin-1-yl)butan-2-yl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate
{"alternativeParents":["CHEMONTID:0000134","CHEMONTID:0000324","CHEMONTID:0000195","CHEMONTID:0000346","CHEMONTID:0002239","CHEMONTID:0001238","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002811","intermediateNodes":[],"kingdom":"CHEMONT...
{"br":1,"ca":4,"cn":48,"de":8,"ep":29,"in":3,"jp":201,"us":45,"wo":6}
null
InChI=1S/2C32H40N8S8.Eu/c2*1-9-41-17-18(42-10-2)26-33-25(17)37-27-19(43-11-3)20(44-12-4)29(34-27)39-31-23(47-15-7)24(48-16-8)32(36-31)40-30-22(46-14-6)21(45-13-5)28(35-30)38-26;/h2*9-16H2,1-8H3;/q2*-2;+5
BPYHCPLNLUOUIU-UHFFFAOYSA-N
C(C)SC1=C(C2=NC3=C(C(=C4[N-]3[Eu+5]356789[N-]%10C(C(=C(C%10=NC%10=[N]3C(C(=C%10SCC)SCC)=N4)SCC)SCC)=NC1=[N]25)SCC)SCC)SCC.C(C)SC1=C(C2=NC3=C(C(=C([N-]63)N=C3C(=C(C(N=C4C(=C(C([N-]74)=NC1=[N]82)SCC)SCC)=[N]93)SCC)SCC)SCC)SCC)SCC
C64H80EuN16S16
null
null
null
null
null
null
InChI=1S/C21H14Cl4N4/c1-11-13(15-9-8-12(22)10-18(15)25)4-2-5-14(11)20-26-28-21(29-27-20)19-16(23)6-3-7-17(19)24/h2-10H,1H3,(H,26,27)(H,28,29)
BPYHXTOYAATZBH-UHFFFAOYSA-N
CC1=C(C=CC=C1C1=NN=C(NN1)C1=C(Cl)C=CC=C1Cl)C1=C(Cl)C=C(Cl)C=C1
C21H14Cl4N4
null
null
3-{2',4'-dichloro-2-methyl-[1,1'-biphenyl]-3-yl}-6-(2,6-dichlorophenyl)-1,2-dihydro-1,2,4,5-tetrazine
null
null
null
InChI=1S/C18H15F6N7O4S/c1-4-36(33,34)14-12(27-15-25-5-9(6-30(14)15)18(22,23)24)11-13(32)29(3)16-26-10(7-31(16)28-11)35-8(2)17(19,20)21/h5-8H,4H2,1-3H3
BPYJPEUGTDPNAR-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)C(F)(F)F)C1=NN2C=C(OC(C)C(F)(F)F)N=C2N(C)C1=O
C18H15F6N7O4S
null
null
2-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-4-methyl-6-[(1,1,1-trifluoropropan-2-yl)oxy]-3H,4H-imidazo[1,2-b][1,2,4]triazin-3-one
null
null
null
InChI=1S/C19H32N2O8S/c1-18(2,3)27-16(23)20-10-12(11-20)14(29-30(7,25)26)13-8-9-21(15(13)22)17(24)28-19(4,5)6/h12-14H,8-11H2,1-7H3
BPYKJLFTLXOXKR-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC(C1=O)C(C2CN(C2)C(=O)OC(C)(C)C)OS(=O)(=O)C
C19H32N2O8S
CC(C)(C)OC(=O)N1CCC(C1=O)C(C2CN(C2)C(=O)OC(C)(C)C)OS(=O)(=O)C
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-methylsulfonyloxymethyl]-2-oxopyrrolidine-1-carboxylate
tert-butyl 3-({1-[(tert-butoxy)carbonyl]azetidin-3-yl}(methanesulfonyloxy)methyl)-2-oxopyrrolidine-1-carboxylate
null
null
null
InChI=1S/C21H20F4N2O5S/c1-4-30-21(29)32-13-9-26-27(3)18(28)17(13)16-11-6-5-7-12(31-19(22)23)15(11)10(2)8-14(16)33-20(24)25/h5-7,9-10,19-20H,4,8H2,1-3H3
BPYLMLIZBWHSQL-UHFFFAOYSA-N
CCOC(=O)OC1=C(C(=O)N(C)N=C1)C1=C(CC(C)C2=C(OC(F)F)C=CC=C12)SC(F)F
C21H20F4N2O5S
null
null
5-[5-(difluoromethoxy)-2-[(difluoromethyl)sulfanyl]-4-methyl-3,4-dihydronaphthalen-1-yl]-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C53H63ClN12O4S.C2HF3O2/c1-33-28-42(45(68)30-44(33)67)49-58-60-51(52(70)55-18-23-61-19-6-5-7-20-61)66(49)41-14-8-37(9-15-41)31-62-24-26-63(27-25-62)32-38-16-21-64(22-17-38)46(69)29-43-50-59-57-36(4)65(50)53-47(34(2)35(3)71-53)48(56-43)39-10-12-40(54)13-11-39;3-2(4,5)1(6)7/h8-15,28,30,38,43,67-68H,5-7,16-27,29,3...
BPYNPGRUJSDMFA-SXWPEPABSA-N
CC1=CC(=C(C=C1O)O)C2=NN=C(N2C3=CC=C(C=C3)CN4CCN(CC4)CC5CCN(CC5)C(=O)C[C@H]6C7=NN=C(N7C8=C(C(=C(S8)C)C)C(=N6)C9=CC=C(C=C9)Cl)C)C(=O)NCCN1CCCCC1.C(=O)(C(F)(F)F)O
C55H64ClF3N12O6S
CC1=CC(=C(C=C1O)O)C2=NN=C(N2C3=CC=C(C=C3)CN4CCN(CC4)CC5CCN(CC5)C(=O)CC6C7=NN=C(N7C8=C(C(=C(S8)C)C)C(=N6)C9=CC=C(C=C9)Cl)C)C(=O)NCCN1CCCCC1.C(=O)(C(F)(F)F)O
4-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxamide;2,2,2-trifluoroacetic acid
4-[4-({4-[(1-{2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl}piperidin-4-yl)methyl]piperazin-1-yl}methyl)phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-[2-(piperidin-1-yl)ethyl]-4H-1,2,4-triazole-3-carboxamide; trifluoroacetic acid
null
null
null
InChI=1S/C17H21N3O2/c1-12-14(19-13-8-6-5-7-9-13)10-11-15(18-12)20-16(21)22-17(2,3)4/h5-11,19H,1-4H3,(H,18,20,21)
BPYPVFDPMFSCIB-UHFFFAOYSA-N
CC1=C(C=CC(=N1)NC(=O)OC(C)(C)C)NC2=CC=CC=C2
C17H21N3O2
CC1=C(C=CC(=N1)NC(=O)OC(C)(C)C)NC2=CC=CC=C2
tert-butyl N-(5-anilino-6-methylpyridin-2-yl)carbamate
tert-butyl N-[6-methyl-5-(phenylamino)pyridin-2-yl]carbamate
null
null
null
InChI=1S/C27H27N7O2S/c35-27(31-20-6-5-19-17-30-32-22(19)15-20)23-16-26(29-18-28-23)36-13-2-8-33-9-11-34(12-10-33)24-3-1-4-25-21(24)7-14-37-25/h1,3-7,14-18H,2,8-13H2,(H,30,32)(H,31,35)
BPYSLKVUYGPQRE-UHFFFAOYSA-N
O=C(NC1=CC=C2C=NNC2=C1)C1=CC(OCCCN2CCN(CC2)C2=C3C=CSC3=CC=C2)=NC=N1
C27H27N7O2S
null
null
6-{3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy}-N-(1H-indazol-6-yl)pyrimidine-4-carboxamide
null
null
null
InChI=1S/C19H17ClN4O5S/c1-3-30(27,28)29-16-15(18(25)22-13-9-12(2)10-21-11-13)19(26)24(23-17(16)20)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3,(H,22,25)
BPYTVDLXJUVBGW-UHFFFAOYSA-N
CC[S](=O)(=O)OC1=C(C(=O)NC2=CN=CC(C)=C2)C(=O)N(N=C1Cl)C1=CC=CC=C1
C19H17ClN4O5S
null
null
3-chloro-5-[(5-methylpyridin-3-yl)carbamoyl]-6-oxo-1-phenyl-1,6-dihydropyridazin-4-yl ethane-1-sulfonate
null
null
null
InChI=1S/C18H14ClN/c19-17-11-10-14(12-18(17)20)16-9-5-4-8-15(16)13-6-2-1-3-7-13/h1-12H,20H2
BPYWCZYAXPFOFQ-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=CC=C2C3=CC(=C(C=C3)Cl)N
C18H14ClN
C1=CC=C(C=C1)C2=CC=CC=C2C3=CC(=C(C=C3)Cl)N
2-chloro-5-(2-phenylphenyl)aniline
5-{[1,1'-biphenyl]-2-yl}-2-chloroaniline
null
null
null
InChI=1S/C22H26BrF2NO3/c1-7-28-19(27)21(5,6)29-15-10-8-14(9-11-15)22(24,25)18-16(20(2,3)4)12-26-13-17(18)23/h8-13H,7H2,1-6H3
BPYWQAFPSWGMCW-UHFFFAOYSA-N
CCOC(=O)C(C)(C)OC1=CC=C(C=C1)C(F)(F)C1=C(Br)C=NC=C1C(C)(C)C
C22H26BrF2NO3
null
null
ethyl 2-{4-[(3-bromo-5-tert-butylpyridin-4-yl)difluoromethyl]phenoxy}-2-methylpropanoate
null
null
null
InChI=1S/C24H22ClN3O4/c1-24(2)31-19-18(12-29-16-8-7-14-5-3-4-6-15(14)11-16)30-23(20(19)32-24)28-10-9-17-21(25)26-13-27-22(17)28/h3-11,13,18-20,23H,12H2,1-2H3/t18-,19-,20-,23-/m1/s1
BPYWRBSXKNKIRR-GLHSZLCASA-N
CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=CC4=C3N=CN=C4Cl)COC5=CC6=CC=CC=C6C=C5)C
C24H22ClN3O4
CC1(OC2C(OC(C2O1)N3C=CC4=C3N=CN=C4Cl)COC5=CC6=CC=CC=C6C=C5)C
7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(naphthalen-2-yloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(naphthalen-2-yloxy)methyl]-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-4-chloro-7H-pyrrolo[2,3-d]pyrimidine
null
null
null
InChI=1S/C17H17NO2/c1-17(2)9-14-12(16(20)10-17)7-8-13(18-14)11-5-3-4-6-15(11)19/h3-8,19H,9-10H2,1-2H3
BPYYABWFKHCZPB-UHFFFAOYSA-N
CC1(C)CC(=O)C2=CC=C(N=C2C1)C1=C(O)C=CC=C1
C17H17NO2
null
null
2-(2-hydroxyphenyl)-7,7-dimethyl-5,6,7,8-tetrahydroquinolin-5-one
null
null
null
InChI=1S/C26H24BrFN2O5/c1-5-19(31)35-24-22(26(32)30(10-11-33-3)29-25(24)34-4)21-18-13-17(28)9-8-15(18)12-16-7-6-14(2)23(27)20(16)21/h6-9,12-13H,5,10-11H2,1-4H3
BPZAYJZHKDMZMI-UHFFFAOYSA-N
CCC(=O)OC1=C(C(=O)N(CCOC)N=C1OC)C1=C2C=C(F)C=CC2=CC2=C1C(Br)=C(C)C=C2
C26H24BrFN2O5
null
null
5-(1-bromo-7-fluoro-2-methylanthracen-9-yl)-3-methoxy-1-(2-methoxyethyl)-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C17H11BrClN3O4S/c1-22-17(23)14(15(16(19)21-22)26-27(2,24)25)13-9(8-20)6-7-10-11(13)4-3-5-12(10)18/h3-7H,1-2H3
BPZBMMYOYNFHPY-UHFFFAOYSA-N
CN1N=C(Cl)C(O[S](C)(=O)=O)=C(C1=O)C1=C(C=CC2=C1C=CC=C2Br)C#N
C17H11BrClN3O4S
null
null
5-(5-bromo-2-cyanonaphthalen-1-yl)-3-chloro-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C17H8Br2F4IN3O3S/c18-12-2-8(3-13(19)14(12)24)15-11(16(28)9-1-10(20)5-25-4-9)6-27(26-15)31(29,30)7-17(21,22)23/h1-6H,7H2
BPZCUJNSDRMHKE-UHFFFAOYSA-N
FC1=CC(=CN=C1)C(=O)C1=CN(N=C1C1=CC(Br)=C(I)C(Br)=C1)[S](=O)(=O)CC(F)(F)F
C17H8Br2F4IN3O3S
null
null
3-[3-(3,5-dibromo-4-iodophenyl)-1-(2,2,2-trifluoroethanesulfonyl)-1H-pyrazole-4-carbonyl]-5-fluoropyridine
null
null
null
InChI=1S/C21H24N2O9P2S/c22-20-14-23(11-12-35-20)21-13-18(32-34(26,27)31-17-9-5-2-6-10-17)19(29-21)15-28-33(24,25)30-16-7-3-1-4-8-16/h1-12,14,18-19,21H,13,15,22H2,(H,24,25)(H,26,27)/t18-,19+,21+/m0/s1
BPZDRERVPBKXBG-QKNQBKEWSA-N
NC1=CN(C=CS1)[C@H]1C[C@H](O[P](O)(=O)OC2=CC=CC=C2)[C@@H](CO[P](O)(=O)OC2=CC=CC=C2)O1
C21H24N2O9P2S
null
null
{[(2R,3S,5R)-5-(2-amino-4H-1,4-thiazin-4-yl)-2-({[hydroxy(phenoxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}(phenoxy)phosphinic acid
null
null
null
InChI=1S/C34H32O6/c1-36-30-16-24(13-14-29(30)38-19-22-9-5-3-6-10-22)33-26-18-32(39-20-23-11-7-4-8-12-23)31(37-2)17-25(26)15-27-28(33)21-40-34(27)35/h3-14,16-18,27-28,33H,15,19-21H2,1-2H3/t27-,28+,33+/m1/s1
BPZOIYWFNIFUMF-FAVMAGOISA-N
[H][C@]12COC(=O)[C@]1([H])CC1=CC(OC)=C(OCC3=CC=CC=C3)C=C1[C@@H]2C1=CC(OC)=C(OCC2=CC=CC=C2)C=C1
C34H32O6
[H]C12COC(=O)C1([H])CC1=CC(OC)=C(OCC3=CC=CC=C3)C=C1C2C1=CC(OC)=C(OCC2=CC=CC=C2)C=C1
(3aR,4S,9aR)-7-methoxy-4-(3-methoxy-4-phenylmethoxyphenyl)-6-phenylmethoxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
(3aR,4S,9aR)-6-(benzyloxy)-4-[4-(benzyloxy)-3-methoxyphenyl]-7-methoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-1-one
{"alternativeParents":["CHEMONTID:0003425","CHEMONTID:0001634","CHEMONTID:0000048","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001245","CHEMONTID:0001967","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C35H40FN5O9S/c1-4-23-16-35(23,33(45)38-51(48,49)25-13-14-25)37-30(42)28-15-24(50-34(46)39-17-22-11-8-12-27(36)26(22)19-39)18-40(28)32(44)29(20(2)3)41(47)31(43)21-9-6-5-7-10-21/h4-12,20,23-25,28-29,47H,1,13-19H2,2-3H3,(H,37,42)(H,38,45)/t23-,24-,28+,29+,35-/m1/s1
BPZQSHGCMYNDJR-PHPNBDNJSA-N
CC(C)[C@H](N(O)C(=O)C1=CC=CC=C1)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)N[S](=O)(=O)C1CC1)OC(=O)N1CC2=CC=CC(F)=C2C1
C35H40FN5O9S
CC(C)C(N(O)C(=O)C1=CC=CC=C1)C(=O)N1CC(CC1C(=O)NC1(CC1C=C)C(=O)NS(=O)(=O)C1CC1)OC(=O)N1CC2=CC=CC(F)=C2C1
null
(3R,5S)-5-{[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]carbamoyl}-1-[(2S)-2-(N-hydroxy-1-phenylformamido)-3-methylbutanoyl]pyrrolidin-3-yl 4-fluoro-2,3-dihydro-1H-isoindole-2-carboxylate
null
null
null
InChI=1S/C32H30ClF3N6O6S/c1-16-24-28(45)42(20-5-9-40(10-6-20)29(46)25-26(44)17(2)37-15-38-25)31(47)41(30(24)49-27(16)18-7-11-48-12-8-18)14-23(43)39-22-4-3-19(13-21(22)33)32(34,35)36/h3-4,7,13,15,20,44H,5-6,8-12,14H2,1-2H3,(H,39,43)
BPZQWYUDLNRLQA-UHFFFAOYSA-N
CC1=C(SC2=C1C(=O)N(C1CCN(CC1)C(=O)C1=NC=NC(C)=C1O)C(=O)N2CC(=O)NC1=C(Cl)C=C(C=C1)C(F)(F)F)C1=CCOCC1
C32H30ClF3N6O6S
CC1=C(SC2=C1C(=O)N(C1CCN(CC1)C(=O)C1=NC=NC(C)=C1O)C(=O)N2CC(=O)NC1=C(Cl)C=C(C=C1)C(F)(F)F)C1=CCOCC1
null
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-(3,6-dihydro-2H-pyran-4-yl)-3-[1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-5-methyl-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-1-yl]acetamide
null
null
null
InChI=1S/C28H26ClN3O5/c1-3-36-23-12-11-18(13-24(23)37-4-2)27-31-15-21(26(34)20(14-30)25(33)17-9-10-17)28(35)32(27)16-19-7-5-6-8-22(19)29/h5-8,11-13,15,17,33H,3-4,9-10,16H2,1-2H3
BPZWMTFRHJFQSN-UHFFFAOYSA-N
CCOC1=C(OCC)C=C(C=C1)C1=NC=C(C(=O)C(C#N)=C(O)C2CC2)C(=O)N1CC1=C(Cl)C=CC=C1
C28H26ClN3O5
null
null
2-{1-[(2-chlorophenyl)methyl]-2-(3,4-diethoxyphenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonyl}-3-cyclopropyl-3-hydroxyprop-2-enenitrile
null
null
null
InChI=1S/C19H19FN4/c1-19(2,3)15-6-4-14(5-7-15)12-17(20)16-8-9-21-13-18(16)24-11-10-22-23-24/h4-13H,1-3H3
BPZYFEBOIRBCOO-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C(F)C2=CC=NC=C2N2C=CN=N2)C=C1
C19H19FN4
null
null
4-[2-(4-tert-butylphenyl)-1-fluoroethenyl]-3-(1H-1,2,3-triazol-1-yl)pyridine
null
null
null
InChI=1S/C11H16O4/c1-4-7-14-10(12)9(6-3)11(13)15-8-5-2/h3,9H,4-5,7-8H2,1-2H3
BQABTICHMMBSEZ-UHFFFAOYSA-N
CCCOC(=O)C(C#C)C(=O)OCCC
C11H16O4
CCCOC(=O)C(C#C)C(=O)OCCC
dipropyl 2-ethynylpropanedioate
1,3-dipropyl 2-ethynylpropanedioate
{"alternativeParents":["CHEMONTID:0000346","CHEMONTID:0000133","CHEMONTID:0001238","CHEMONTID:0004478","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000324","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000324","subst...
{"wo":2}
null
InChI=1S/C25H19F4N7O/c1-37-20-11-3-2-10-19(20)32-25-33-21(35-30-13-15-6-4-8-17(26)23(15)28)12-22(34-25)36-31-14-16-7-5-9-18(27)24(16)29/h2-14H,1H3,(H3,32,33,34,35,36)
BQABVDSKIQLPAG-UHFFFAOYSA-N
COC1=CC=CC=C1NC2=NC(=CC(=N2)NN=CC3=C(C(=CC=C3)F)F)NN=CC4=C(C(=CC=C4)F)F
C25H19F4N7O
COC1=CC=CC=C1NC2=NC(=CC(=N2)NN=CC3=C(C(=CC=C3)F)F)NN=CC4=C(C(=CC=C4)F)F
4-N,6-N-bis[(2,3-difluorophenyl)methylideneamino]-2-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine
4,6-bis({2-[(2,3-difluorophenyl)methylidene]hydrazin-1-yl})-N-(2-methoxyphenyl)pyrimidin-2-amine
null
{"jp":2}
null
InChI=1S/C21H39BN2O6/c1-19(2,3)28-18(26)24-13-15(23-8)14(16(24)17(25)27-9)11-10-12-22-29-20(4,5)21(6,7)30-22/h14-16,23H,10-13H2,1-9H3/t14-,15+,16+/m1/s1
BQAIDSWLRGITKX-PMPSAXMXSA-N
B1(OC(C(O1)(C)C)(C)C)CCC[C@@H]2[C@H](CN([C@@H]2C(=O)OC)C(=O)OC(C)(C)C)NC
C21H39BN2O6
B1(OC(C(O1)(C)C)(C)C)CCCC2C(CN(C2C(=O)OC)C(=O)OC(C)(C)C)NC
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(methylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
1-tert-butyl 2-methyl (2S,3R,4R)-4-(methylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
null
null
null
InChI=1S/C12H25NO2/c1-4-6-7-8-11(13)10(3)9-12(14)15-5-2/h10-11H,4-9,13H2,1-3H3
BQAJCVHOSRNFKQ-UHFFFAOYSA-N
CCCCCC(N)C(C)CC(=O)OCC
C12H25NO2
CCCCCC(C(C)CC(=O)OCC)N
ethyl 4-amino-3-methylnonanoate
ethyl 4-amino-3-methylnonanoate
{"alternativeparents":["CHEMONTID:0000324","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000265","directparent":"CHEMONTID:0001880","intermediatenodes":["CHEMONTID:0000347"],"kingdom":"CHEMONTID:0000000","molecularframework":...
null
null
InChI=1S/C29H40N4O6/c1-4-8-20(9-5-2)27-26(29(34)35)22(21-11-12-24-25(17-21)39-19-38-24)18-32(27)16-15-31(14-6-3)28-23(33(36)37)10-7-13-30-28/h7,10-13,17,20,22,26-27H,4-6,8-9,14-16,18-19H2,1-3H3,(H,34,35)/t22-,26-,27+/m1/s1
BQAJIQWPCGORKY-XCRWMPKNSA-N
CCCC(CCC)[C@H]1[C@@H]([C@H](CN1CCN(CCC)C1=C(C=CC=N1)[N](=O)=O)C1=CC=C2OCOC2=C1)C(O)=O
C29H40N4O6
null
null
(2S,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-2-(heptan-4-yl)-1-{2-[(3-nitropyridin-2-yl)(propyl)amino]ethyl}pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C18H20ClN7O2S2/c1-5-29-17(21-20-12(3)13-9-28-22-16(13)19)30-10-14-11(2)7-6-8-15(14)26-18(27)25(4)23-24-26/h6-9H,5,10H2,1-4H3
BQAKFMJCSVONRF-UHFFFAOYSA-N
CCSC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(C)C1=CON=C1Cl
C18H20ClN7O2S2
null
null
1-(2-{[({2-[1-(3-chloro-1,2-oxazol-4-yl)ethylidene]hydrazin-1-ylidene}(ethylsulfanyl)methyl)sulfanyl]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C46H78N14O18/c1-23(2)21-30(45(77)78)58-38(70)25(7-3-4-18-47)56-43(75)32-9-6-20-60(32)44(76)29(8-5-19-52-46(50)51)57-40(72)28(13-17-36(67)68)54-39(71)27(12-16-35(65)66)55-42(74)31(22-61)59-41(73)26(11-15-34(63)64)53-37(69)24(48)10-14-33(49)62/h23-32,61H,3-22,47-48H2,1-2H3,(H2,49,62)(H,53,69)(H,54,71)(H,55,74)(H...
BQAKOIGEILAZNL-MQAKNACASA-N
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(N)=O)C(O)=O
C46H78N14O18
null
null
(4S)-4-{[(2S)-1-[(2S)-2-{[(1S)-5-amino-1-{[(1S)-1-carboxy-3-methylbutyl]carbamoyl}pentyl]carbamoyl}pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-carboxybutanamido]-3-hydroxypropanamido]-4-carboxybutanamido]butanoic acid
null
null
null
InChI=1S/C19H17ClF5NO/c1-4-5-14-10-26-9-11(2)17(14)12(3)13-6-7-16(15(20)8-13)27-19(24,25)18(21,22)23/h6-10H,3-5H2,1-2H3
BQALRZFSVUMORC-UHFFFAOYSA-N
CCCC1=CN=CC(C)=C1C(=C)C1=CC(Cl)=C(OC(F)(F)C(F)(F)F)C=C1
C19H17ClF5NO
null
null
4-{1-[3-chloro-4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethenyl}-3-methyl-5-propylpyridine
null
null
null
InChI=1S/C27H28N8O2.C2HF3O2/c1-2-15-9-18(36)4-6-19(15)16-3-5-20-23(10-16)33-34-25(20)26-31-22-7-8-35(13-24(22)32-26)27(37)21(28)11-17-12-29-14-30-17;3-2(4,5)1(6)7/h3-6,9-10,12,14,21,36H,2,7-8,11,13,28H2,1H3,(H,29,30)(H,31,32)(H,33,34);(H,6,7)/t21-;/m0./s1
BQAMYDASBVEYKB-BOXHHOBZSA-N
OC(=O)C(F)(F)F.CCC1=C(C=CC(O)=C1)C1=CC=C2C(NN=C2C2=NC3=C(CCN(C3)C(=O)[C@@H](N)CC3=CN=CN3)N2)=C1
C29H29F3N8O4
null
null
(2S)-2-amino-1-{2-[6-(2-ethyl-4-hydroxyphenyl)-1H-indazol-3-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-(1H-imidazol-5-yl)propan-1-one; trifluoroacetic acid
null
null
null
InChI=1S/C19H12F5N3O2/c20-14-2-1-3-15(21)18(14)13(8-26)12(6-17(28)29-10-19(22,23)24)16-5-4-11(7-25)9-27-16/h1-5,9,12-13H,6,10H2/t12-,13+/m1/s1
BQANHRKZXZVSJO-OLZOCXBDSA-N
FC1=CC=CC(F)=C1[C@@H](C#N)[C@@H](CC(=O)OCC(F)(F)F)C1=CC=C(C=N1)C#N
C19H12F5N3O2
FC1=CC=CC(F)=C1C(C#N)C(CC(=O)OCC(F)(F)F)C1=CC=C(C=N1)C#N
null
2,2,2-trifluoroethyl (3R,4S)-4-cyano-3-(5-cyanopyridin-2-yl)-4-(2,6-difluorophenyl)butanoate
null
null
null
InChI=1S/C11H17N5O4/c12-3-7-4-15(6-10(17)18)5-9(20-7)16-2-1-8(13)14-11(16)19/h1-2,7,9H,3-6,12H2,(H,17,18)(H2,13,14,19)/t7-,9-/m1/s1
BQAOBMQLYFJIBO-VXNVDRBHSA-N
NC[C@@H]1CN(CC(O)=O)C[C@@H](O1)N1C=CC(N)=NC1=O
C11H17N5O4
null
null
2-[(2R,6R)-2-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-6-(aminomethyl)morpholin-4-yl]acetic acid
null
null
null
InChI=1S/C17H10ClF6N5/c18-13-10(5-25)15(26)29-16(28-13)27-12(14(20)21)8-2-1-7-9(8)3-6(19)4-11(7)17(22,23)24/h2-4,12,14H,1H2,(H3,26,27,28,29)
BQAOORXNWJUJKB-UHFFFAOYSA-N
NC1=C(C#N)C(Cl)=NC(NC(C(F)F)C2=CCC3=C(C=C(F)C=C23)C(F)(F)F)=N1
C17H10ClF6N5
null
null
4-amino-6-chloro-2-({2,2-difluoro-1-[5-fluoro-7-(trifluoromethyl)-1H-inden-3-yl]ethyl}amino)pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C21H19ClF3N3O4/c1-3-11-31-20-15(7-8-17(26-20)21(23,24)25)28-10-9-18(27-28)32-12-14-13(19(22)29)5-4-6-16(14)30-2/h4-10H,3,11-12H2,1-2H3
BQAPSGDRCCQXFR-UHFFFAOYSA-N
CCCOC1=C(C=CC(=N1)C(F)(F)F)N1C=CC(OCC2=C(C=CC=C2OC)C(Cl)=O)=N1
C21H19ClF3N3O4
null
null
3-methoxy-2-[({1-[2-propoxy-6-(trifluoromethyl)pyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]benzoyl chloride
null
null
null
InChI=1S/C38H67N13O15S2/c1-6-16(2)27(49-34(63)23(15-67)48-30(59)19(39)8-7-10-43-38(41)42)36(65)46-21(12-24(40)54)32(61)45-20(9-11-68-5)31(60)51-29(18(4)53)37(66)47-22(13-25(55)56)33(62)50-28(17(3)52)35(64)44-14-26(57)58/h16-23,27-29,52-53,67H,6-15,39H2,1-5H3,(H2,40,54)(H,44,64)(H,45,61)(H,46,65)(H,47,66)(H,48,59)(H,49,...
BQARHRCOUONADT-JHBZBTKHSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(O)=O
C38H67N13O15S2
null
null
(3S)-3-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2R)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-sulfanylpropanamido]-3-methylpentanamido]-3-carbamoylpropanamido]-4-(methylsulfanyl)butanamido]-3-hydroxybutanamido]-3-{[(1S,2R)-1-[(carboxymethyl)carbamoyl]-2-hydroxypropyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C20H25ClNO5P/c1-3-26-28(24,27-4-2)15-19(17-10-12-18(21)13-11-17)22-20(23)25-14-16-8-6-5-7-9-16/h5-13,19H,3-4,14-15H2,1-2H3,(H,22,23)/t19-/m1/s1
BQARRDQAIAHAHS-LJQANCHMSA-N
CCOP(=O)(C[C@H](C1=CC=C(C=C1)Cl)NC(=O)OCC2=CC=CC=C2)OCC
C20H25ClNO5P
CCOP(=O)(CC(C1=CC=C(C=C1)Cl)NC(=O)OCC2=CC=CC=C2)OCC
benzyl N-[(1S)-1-(4-chlorophenyl)-2-diethoxyphosphorylethyl]carbamate
benzyl N-[(1S)-1-(4-chlorophenyl)-2-(diethoxyphosphoryl)ethyl]carbamate
{"alternativeParents":["CHEMONTID:0004482","CHEMONTID:0001099","CHEMONTID:0001169","CHEMONTID:0001030","CHEMONTID:0001162","CHEMONTID:0000400","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001097","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C24H21F3N2O4/c1-32-21-22(30)29(14-15-7-5-6-10-20(15)33-24(25,26)27)19-12-11-17(28)13-18(19)23(21,31)16-8-3-2-4-9-16/h2-13,21,31H,14,28H2,1H3
BQASNHJYFHBNEK-UHFFFAOYSA-N
COC1C(=O)N(CC2=C(OC(F)(F)F)C=CC=C2)C2=CC=C(N)C=C2C1(O)C1=CC=CC=C1
C24H21F3N2O4
null
null
6-amino-4-hydroxy-3-methoxy-4-phenyl-1-{[2-(trifluoromethoxy)phenyl]methyl}-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C17H26O5S/c1-12-6-8-16(9-7-12)23(19,20)22-15(4)11-13(2)10-14(3)17(18)21-5/h6-9,13-15H,10-11H2,1-5H3/t13-,14+,15-/m1/s1
BQASNOQLPDNWJX-QRSVUVFUSA-N
COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)O[S](=O)(=O)C1=CC=C(C)C=C1
C17H26O5S
COC(=O)C(C)CC(C)CC(C)OS(=O)(=O)C1=CC=C(C)C=C1
methyl (2S,4R,6R)-2,4-dimethyl-6-(4-methylphenyl)sulfonyloxyheptanoate
methyl (2S,4R,6R)-2,4-dimethyl-6-[(4-methylbenzenesulfonyl)oxy]heptanoate
{"alternativeParents":["CHEMONTID:0003278","CHEMONTID:0003276","CHEMONTID:0004233","CHEMONTID:0002237","CHEMONTID:0000324","CHEMONTID:0001178","CHEMONTID:0001157","CHEMONTID:0003416","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004309","intermediateNodes":[...
null
null
InChI=1S/C24H30N4O/c1-16-5-4-6-19(13-16)23-21(22(27-28-23)17-7-10-25-11-8-17)18-9-12-26-20(14-18)15-24(2,3)29/h4-6,9,12-14,17,25,29H,7-8,10-11,15H2,1-3H3,(H,27,28)
BQAWYEZVFBEZQL-UHFFFAOYSA-N
CC1=CC=CC(=C1)C1=NNC(C2CCNCC2)=C1C1=CC=NC(CC(C)(C)O)=C1
C24H30N4O
null
null
2-methyl-1-{4-[3-(3-methylphenyl)-5-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-yl}propan-2-ol
null
null
null
InChI=1S/C16H9F7N2O3S/c17-11(10-1-2-12(25-6-10)14(26)16(21,22)23)5-9-3-4-24-7-13(9)29(27,28)8-15(18,19)20/h1-7H,8H2
BQAXKVVIDIRXFO-UHFFFAOYSA-N
FC(=CC1=CC=NC=C1[S](=O)(=O)CC(F)(F)F)C1=CN=C(C=C1)C(=O)C(F)(F)F
C16H9F7N2O3S
null
null
2,2,2-trifluoro-1-(5-{1-fluoro-2-[3-(2,2,2-trifluoroethanesulfonyl)pyridin-4-yl]ethenyl}pyridin-2-yl)ethan-1-one
null
null
null
InChI=1S/C8H7BrCl2N2O2S/c1-12-3(14)2-13-8(15)6-4(9)5(10)7(11)16-6/h2H2,1H3,(H,12,14)(H,13,15)
BQAXUBBNNOLQNV-UHFFFAOYSA-N
CNC(=O)CNC(=O)C1=C(Br)C(Cl)=C(Cl)S1
C8H7BrCl2N2O2S
null
null
2-[(3-bromo-4,5-dichlorothiophen-2-yl)formamido]-N-methylacetamide
null
null
null
InChI=1S/C62H37N5S/c1-3-16-39(17-4-1)59-63-60(40-18-5-2-6-19-40)65-61(64-59)41-32-34-44-45-23-15-29-53-58(45)67(54(44)36-41)52-28-14-21-38-20-13-27-51(57(38)52)66(53)42-33-35-48-46(37-42)43-22-7-8-24-47(43)62(48)49-25-9-11-30-55(49)68-56-31-12-10-26-50(56)62/h1-37H
BQAZJSHPOBQAPT-UHFFFAOYSA-N
S1C2=CC=CC=C2C2(C3=CC=CC=C3C3=CC(=CC=C23)N2C3=C4N(C5=CC(=CC=C5C4=CC=C3)C3=NC(=NC(=N3)C3=CC=CC=C3)C3=CC=CC=C3)C3=CC=CC4=C3C2=CC=C4)C2=CC=CC=C12
C62H37N5S
S1C2=CC=CC=C2C2(C3=CC=CC=C3C3=CC(=CC=C23)N2C3=C4N(C5=CC(=CC=C5C4=CC=C3)C3=NC(=NC(=N3)C3=CC=CC=C3)C3=CC=CC=C3)C3=CC=CC4=C3C2=CC=C4)C2=CC=CC=C12
null
20-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-{spiro[fluorene-9,9'-thioxanthen]-3-yl}-1,11-diazahexacyclo[10.10.1.1²,⁶.0¹⁶,²³.0¹⁷,²².0¹⁰,²⁴]tetracosa-2,4,6(24),7,9,12(23),13,15,17,19,21-undecaene
null
null
null
InChI=1S/C24H25Cl2F4N5O/c1-23(2,27)12-35-21(26)17(11-31-35)22(36)33-15-5-3-4-14(9-15)32-19-10-20(24(28,29)30)34-18-7-6-13(25)8-16(18)19/h6-8,10-11,14-15H,3-5,9,12H2,1-2H3,(H,32,34)(H,33,36)/t14-,15+/m0/s1
BQBBEIUSXLDVGI-LSDHHAIUSA-N
CC(C)(CN1C(=C(C=N1)C(=O)N[C@@H]2CCC[C@@H](C2)NC3=CC(=NC4=C3C=C(C=C4)Cl)C(F)(F)F)Cl)F
C24H25Cl2F4N5O
CC(C)(CN1C(=C(C=N1)C(=O)NC2CCCC(C2)NC3=CC(=NC4=C3C=C(C=C4)Cl)C(F)(F)F)Cl)F
5-chloro-N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(2-fluoro-2-methylpropyl)pyrazole-4-carboxamide
5-chloro-N-[(1R,3S)-3-{[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino}cyclohexyl]-1-(2-fluoro-2-methylpropyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C21H18FN7O2/c1-3-14-7-8-17(22)19(11-14)28-10-9-20(24-28)31-13-16-15(12-23)5-4-6-18(16)29-21(30)27(2)25-26-29/h4-11H,3,13H2,1-2H3
BQBCUIZWEUIQAZ-UHFFFAOYSA-N
CCC1=CC=C(F)C(=C1)N1C=CC(OCC2=C(C=CC=C2C#N)N2N=NN(C)C2=O)=N1
C21H18FN7O2
null
null
2-({[1-(5-ethyl-2-fluorophenyl)-1H-pyrazol-3-yl]oxy}methyl)-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C15H7Cl2N3O/c16-13-12-11(19-15(17)20-13)10-6-9(7-18-14(10)21-12)8-4-2-1-3-5-8/h1-7H
BQBDZPDLRGGPNS-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC3=C(N=C2)OC4=C3N=C(N=C4Cl)Cl
C15H7Cl2N3O
C1=CC=C(C=C1)C2=CC3=C(N=C2)OC4=C3N=C(N=C4Cl)Cl
4,6-dichloro-12-phenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
4,6-dichloro-12-phenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C22H14ClF3N6O3S2/c1-2-37(34,35)20-18(30-21-28-8-12(10-31(20)21)15-7-6-13(23)9-27-15)32-11-29-17-14(19(32)33)4-3-5-16(17)36-22(24,25)26/h3-11H,2H2,1H3
BQBFOACGRDCJIQ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)C1=CC=C(Cl)C=N1)N1C=NC2=C(SC(F)(F)F)C=CC=C2C1=O
C22H14ClF3N6O3S2
null
null
3-[6-(5-chloropyridin-2-yl)-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-8-[(trifluoromethyl)sulfanyl]-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C23H22ClN5O/c24-16-6-9-20-19(13-16)23(15-4-5-15,11-10-17-3-1-2-12-26-17)14-29(18-7-8-18)22(27-20)28-21(25)30/h1-3,6,9,12-13,15,18H,4-5,7-8,14H2,(H3,25,27,28,30)/t23-/m1/s1
BQBGCOPSUSJPFU-HSZRJFAPSA-N
NC(=O)NC1=NC2=CC=C(Cl)C=C2[C@@](CN1C1CC1)(C#CC1=CC=CC=N1)C1CC1
C23H22ClN5O
NC(=O)NC1=NC2=CC=C(Cl)C=C2C(CN1C1CC1)(C#CC1=CC=CC=N1)C1CC1
null
[(5S)-7-chloro-3,5-dicyclopropyl-5-[2-(pyridin-2-yl)ethynyl]-4,5-dihydro-3H-1,3-benzodiazepin-2-yl]urea
null
null
null
InChI=1S/C19H23N5O3S/c1-4-13-8-6-7-9-14(13)10-11-23-18-15(21-22-28-18)17(26)24(19(23)27)12(3)16(25)20-5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,25)
BQBGEAJLJCHRRJ-UHFFFAOYSA-N
CCNC(=O)C(C)N1C(=O)N(CCC2=C(CC)C=CC=C2)C2=C(N=NS2)C1=O
C19H23N5O3S
null
null
N-ethyl-2-{4-[2-(2-ethylphenyl)ethyl]-5,7-dioxo-4H,5H,6H,7H-[1,2,3]thiadiazolo[5,4-d]pyrimidin-6-yl}propanamide
null
null
null
InChI=1S/C30H44N2O3/c1-3-5-7-9-11-12-14-16-24-22-31-29(32-23-24)25-18-20-26(21-19-25)34-30(33)28-27(35-28)17-15-13-10-8-6-4-2/h18-23,27-28H,3-17H2,1-2H3/t27-,28+/m0/s1
BQBGGORQQBYDIE-WUFINQPMSA-N
CCCCCCCCCC1=CN=C(N=C1)C2=CC=C(C=C2)OC(=O)[C@H]3[C@@H](O3)CCCCCCCC
C30H44N2O3
CCCCCCCCCC1=CN=C(N=C1)C2=CC=C(C=C2)OC(=O)C3C(O3)CCCCCCCC
[4-(5-nonylpyrimidin-2-yl)phenyl] (2R,3S)-3-octyloxirane-2-carboxylate
4-(5-nonylpyrimidin-2-yl)phenyl (2R,3S)-3-octyloxirane-2-carboxylate
null
{"us":1}
null
InChI=1S/C29H31N5O3/c1-4-17(2)26(30)27(35)31-13-14-34-16-21(19-10-6-8-12-23(19)34)25-24(28(36)33(3)29(25)37)20-15-32-22-11-7-5-9-18(20)22/h5-12,15-17,26,32H,4,13-14,30H2,1-3H3,(H,31,35)/t17-,26-/m0/s1
BQBGUOJDAJCNBI-QLXKLKPCSA-N
CC[C@H](C)[C@H](N)C(=O)NCCN1C=C(C2=CC=CC=C12)C1=C(C(=O)N(C)C1=O)C1=CNC2=CC=CC=C12
C29H31N5O3
null
null
(2S,3S)-2-amino-N-(2-{3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}ethyl)-3-methylpentanamide
null
null
null
InChI=1S/C11H19Br2Si2.3CO.Mn/c1-14(2,3)9-7-8(12)11(10(9)13)15(4,5)6;3*1-2;/h7H,1-6H3;;;;/q-1;;;;+1
BQBHLNAJPAGKHA-UHFFFAOYSA-N
[Mn+]1234([C-]5([C]1(=[C]2(Br)[C]3(=[CH]45)[Si](C)(C)C)[Si](C)(C)C)Br)(C#[O])(C#[O])C#[O]
C14H19Br2MnO3Si2
[Mn+]1234([C-]5([C]1(=[C]2(Br)[C]3(=[CH]45)[Si](C)(C)C)[Si](C)(C)C)Br)(C#[O])(C#[O])C#[O]
null
2,4-dibromo-1,1,1-tris(hydroxymethyl)-3,5-bis(trimethylsilyl)-1-manganapentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexa-3,5-dien-1-ylium-2-uide
null
null
null
InChI=1S/C16H20N2O4/c1-16(2,8-19)15-11-5-3-4-10(11)12-6-9(18(21)22)7-13(20)14(12)17-15/h3-4,6-7,10-11,15,17,19-20H,5,8H2,1-2H3
BQBKCZUYSAWPBX-UHFFFAOYSA-N
CC(C)(CO)C1NC2=C(O)C=C(C=C2C2C=CCC12)[N](=O)=O
C16H20N2O4
null
null
4-(1-hydroxy-2-methylpropan-2-yl)-8-nitro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-6-ol
null
null
null
InChI=1S/C19H10NOS.2C14H14N.Ir/c1-2-10-20-16(6-1)14-5-3-4-12-13-7-8-17-15(9-11-22-17)19(13)21-18(12)14;2*1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-4,6-11H;2*4-6,8-9H,1-3H3;/q3*-1;+3/i1D,2D,6D,10D;;;
BQBKNDCGCXUFFN-NNKNUDJLSA-N
[2H]C1=C([2H])C([2H])=[N]2C(=C1[2H])C1=C3OC4=C5C=CSC5=CC=C4C3=CC=[C-]1[Ir+3]2123[C-]4=CC(C)=CC=C4C4=CC(C)=C(C)C=[N]14.CC1=CC=C(C4=CC(C)=C(C)C=[N]24)[C-]3=C1 |c:1,5,7,11,14,16,20,22,26,28,36,38,t:33,41,44,47,51,53,55,58,61,66,(13.3,11.58,;12.07,10.87,;10.74,11.64,;10.74,13.06,;9.4,10.87,;8.31,11.78,;9.4,9.33,;10.74,8.56...
C47H38IrN3OS
null
null
null
null
null
null
InChI=1S/C12H15N5/c1-7(16-13)9-3-4-12-10(5-9)11(6-15-12)8(2)17-14/h3-6,15H,13-14H2,1-2H3
BQBLABGFYZOZIM-UHFFFAOYSA-N
CC(=NN)C1=CNC2=CC=C(C=C12)C(C)=NN
C12H15N5
null
null
3,5-diethanehydrazonoyl-1H-indole
null
null
null
InChI=1S/C25H28N4O4/c1-17-5-7-18(8-6-17)13-28-22-10-9-19(24(31)27-2)12-23(22)29(25(28)26)14-20(30)15-32-16-21-4-3-11-33-21/h3-12,20,26,30H,13-16H2,1-2H3,(H,27,31)
BQBOQMLOONMZHH-UHFFFAOYSA-N
CNC(=O)C1=CC=C2N(CC3=CC=C(C)C=C3)C(=N)N(CC(O)COCC3=CC=CO3)C2=C1
C25H28N4O4
CNC(=O)C1=CC=C2N(CC3=CC=C(C)C=C3)C(=N)N(CC(O)COCC3=CC=CO3)C2=C1
null
3-{3-[(furan-2-yl)methoxy]-2-hydroxypropyl}-2-imino-N-methyl-1-[(4-methylphenyl)methyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
null
null
null