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chemical-structure

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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C16H19Cl2F4NO2S/c1-3-11(10-5-6-13(19)12(17)9-10)16(18,14(24)23-4-2)26(25)8-7-15(20,21)22/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,23,24)
BIMZWDHAFGMXIX-UHFFFAOYSA-N
CCNC(=O)C(Cl)(C(CC)C1=CC(Cl)=C(F)C=C1)[S](=O)CCC(F)(F)F
C16H19Cl2F4NO2S
null
null
2-chloro-3-(3-chloro-4-fluorophenyl)-N-ethyl-2-(3,3,3-trifluoropropanesulfinyl)pentanamide
null
null
null
InChI=1S/C18H10F6IN3O2/c19-17(20,21)7-10-8-26-16(27-9-10)29-12-4-1-3-11(25)15(12)30-14-6-2-5-13(28-14)18(22,23)24/h1-6,8-9H,7H2
BINBEQMOMSEHIE-UHFFFAOYSA-N
FC(F)(F)CC1=CN=C(OC2=C(OC3=CC=CC(=N3)C(F)(F)F)C(I)=CC=C2)N=C1
C18H10F6IN3O2
null
null
2-(3-iodo-2-{[6-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)-5-(2,2,2-trifluoroethyl)pyrimidine
null
null
null
InChI=1S/C21H17ClF2O3S/c1-2-10-7-15(22)13(14-8-11(23)3-4-16(14)24)9-12(10)19-20(25)17-5-6-18(21(19)26)28(17)27/h3-4,7-9,17-18,25H,2,5-6H2,1H3
BINKGHXXKGGVPZ-UHFFFAOYSA-N
CCC1=C(C=C(C(Cl)=C1)C1=C(F)C=CC(F)=C1)C1=C(O)C2CCC(C1=O)[S]2=O
C21H17ClF2O3S
CCC1=C(C=C(C(Cl)=C1)C1=C(F)C=CC(F)=C1)C1=C(O)C2CCC(C1=O)S2=O
null
3-{6-chloro-4-ethyl-2',5'-difluoro-[1,1'-biphenyl]-3-yl}-4-hydroxy-8λ⁴-thiabicyclo[3.2.1]oct-3-ene-2,8-dione
null
null
null
InChI=1S/C10H12N2O5/c1-4-17-10(15)6-5(2)11-12-8(13)7(6)9(14)16-3/h4H2,1-3H3,(H,12,13)
BINMAXUARJDMGE-UHFFFAOYSA-N
CCOC(=O)C1=C(C(=O)OC)C(=O)NN=C1C
C10H12N2O5
CCOC(=O)C1=C(C(=O)NN=C1C)C(=O)OC
4-O-ethyl 5-O-methyl 3-methyl-6-oxo-1H-pyridazine-4,5-dicarboxylate
4-ethyl 5-methyl 3-methyl-6-oxo-1,6-dihydropyridazine-4,5-dicarboxylate
{"alternativeParents":["CHEMONTID:0003890","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000208","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C21H25IN2O3/c1-21(2,3)27-20(26)23-18(14-15-10-12-16(22)13-11-15)19(25)24(4)17-8-6-5-7-9-17/h5-13,18H,14H2,1-4H3,(H,23,26)/t18-/m0/s1
BINNSQYHLCDYJW-SFHVURJKSA-N
CN(C(=O)[C@H](CC1=CC=C(I)C=C1)NC(=O)OC(C)(C)C)C1=CC=CC=C1
C21H25IN2O3
null
null
tert-butyl N-[(1S)-2-(4-iodophenyl)-1-[methyl(phenyl)carbamoyl]ethyl]carbamate
null
null
null
InChI=1S/C32H37Cl2F3N5O12PS/c1-7-50-55(48,51-8-2)18-40(16-19-12-10-9-11-13-19)17-23(43)52-29(28(44)54-31(3,4)5)53-30(45)38-26-25(56(6)49)27(42(46)47)39-41(26)24-21(33)14-20(15-22(24)34)32(35,36)37/h9-15,29H,7-8,16-18H2,1-6H3,(H,38,45)
BINNTLUMMUFKIR-UHFFFAOYSA-N
CCO[P](=O)(CN(CC(=O)OC(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)[N](=O)=O)[S](C)=O)C(=O)OC(C)(C)C)CC1=CC=CC=C1)OCC
C32H37Cl2F3N5O12PS
null
null
2-(tert-butoxy)-1-[({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methanesulfinyl-3-nitro-1H-pyrazol-5-yl}carbamoyl)oxy]-2-oxoethyl 2-{benzyl[(diethoxyphosphoryl)methyl]amino}acetate
null
null
null
InChI=1S/C17H23ClN2O5S/c1-5-20(6-2)17(22)25-11-26-13-7-8-14(18)12(9-13)10-15(19-24-4)16(21)23-3/h7-9H,5-6,10-11H2,1-4H3/b19-15+
BINSFGWSYYAPRA-XDJHFCHBSA-N
CCN(CC)C(=O)OCSC1=CC=C(Cl)C(C\C(=N/OC)C(=O)OC)=C1
C17H23ClN2O5S
null
null
methyl (2E)-3-[2-chloro-5-({[(diethylcarbamoyl)oxy]methyl}sulfanyl)phenyl]-2-(methoxyimino)propanoate
null
null
null
InChI=1S/C27H33N5O6S2/c1-3-32(2)14-4-15-37-23-12-11-22-26(29-23)39-27(28-22)30-25(33)24(31-38-19-13-16-36-17-19)18-5-7-20(8-6-18)40(34,35)21-9-10-21/h5-8,11-12,19,21H,3-4,9-10,13-17H2,1-2H3,(H,28,30,33)/b31-24+/t19-/m1/s1
BINTXAOLFADQLQ-TVCACQPSSA-N
CCN(C)CCCOC1=NC2=C(C=C1)N=C(S2)NC(=O)/C(=N/O[C@@H]3CCOC3)/C4=CC=C(C=C4)S(=O)(=O)C5CC5
C27H33N5O6S2
CCN(C)CCCOC1=NC2=C(C=C1)N=C(S2)NC(=O)C(=NOC3CCOC3)C4=CC=C(C=C4)S(=O)(=O)C5CC5
(2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-[ethyl(methyl)amino]propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
(2E)-2-[4-(cyclopropanesulfonyl)phenyl]-N-(5-{3-[ethyl(methyl)amino]propoxy}-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-{[(3R)-oxolan-3-yloxy]imino}acetamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0003282","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0001967","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0000095","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:000...
{"us":4}
null
InChI=1S/C28H30O10/c1-17(2)25(31)35-15-23(14-29)37-27(33)21-9-5-19(6-10-21)13-20-7-11-22(12-8-20)28(34)38-24(30)16-36-26(32)18(3)4/h5-12,23-24,29-30H,1,3,13-16H2,2,4H3
BINUZKGBAPCPFW-UHFFFAOYSA-N
CC(=C)C(=O)OCC(O)OC(=O)C1=CC=C(CC2=CC=C(C=C2)C(=O)OC(CO)COC(=O)C(C)=C)C=C1
C28H30O10
null
null
2-hydroxy-2-[4-({4-[({1-hydroxy-3-[(2-methylprop-2-enoyl)oxy]propan-2-yl}oxy)carbonyl]phenyl}methyl)benzoyloxy]ethyl 2-methylprop-2-enoate
null
null
null
InChI=1S/C35H36F3N9O3/c1-34(2,3)50-33(49)46-14-12-45(13-15-46)20-22-6-4-5-7-25(22)21-8-10-24(11-9-21)42-32(48)29-18-30(35(36,37)38)44-47(29)28-17-26-23(16-27(28)39)19-41-43-31(26)40/h4-11,16-19H,12-15,20,39H2,1-3H3,(H2,40,43)(H,42,48)
BINWKWFJQXOOPS-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCN(CC2=C(C=CC=C2)C2=CC=C(NC(=O)C3=CC(=NN3C3=CC4=C(C=NN=C4N)C=C3N)C(F)(F)F)C=C2)CC1
C35H36F3N9O3
CC(C)(C)OC(=O)N1CCN(CC2=C(C=CC=C2)C2=CC=C(NC(=O)C3=CC(=NN3C3=CC4=C(C=NN=C4N)C=C3N)C(F)(F)F)C=C2)CC1
null
tert-butyl 4-({4'-[1-(4,7-diaminophthalazin-6-yl)-3-(trifluoromethyl)-1H-pyrazole-5-amido]-[1,1'-biphenyl]-2-yl}methyl)piperazine-1-carboxylate
null
null
null
InChI=1S/2C6H3N3O7.C6H11N3/c2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;7-4-1-2-6-3-5-8-9-6/h2*1-2,10H;3,5H,1-2,4,7H2,(H,8,9)
BINXCPXBTAOSIY-UHFFFAOYSA-N
OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O.OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O.NCCCC1=NNC=C1
C18H17N9O14
null
null
bis(2,4,6-trinitrophenol); 3-(1H-pyrazol-3-yl)propan-1-amine
null
null
null
InChI=1S/C18H20BrF3N2O3S/c1-27-16-8-7-14(11-15(16)19)23-9-10-24-28(25,26)17(12-18(20,21)22)13-5-3-2-4-6-13/h2-8,11,17,23-24H,9-10,12H2,1H3
BINXCWQJSTXYMM-UHFFFAOYSA-N
COC1=C(Br)C=C(NCCN[S](=O)(=O)C(CC(F)(F)F)C2=CC=CC=C2)C=C1
C18H20BrF3N2O3S
null
null
N-{2-[(3-bromo-4-methoxyphenyl)amino]ethyl}-3,3,3-trifluoro-1-phenylpropane-1-sulfonamide
null
null
null
InChI=1S/C29H22N4OS2/c1-35-28-24(18-30)26(21-11-6-3-7-12-21)27(36-28)25-15-16-31-29(33-25)32-22-13-8-14-23(17-22)34-19-20-9-4-2-5-10-20/h2-17H,19H2,1H3,(H,31,32,33)
BINYPRMDAQMIKC-UHFFFAOYSA-N
CSC1=C(C(=C(S1)C2=NC(=NC=C2)NC3=CC(=CC=C3)OCC4=CC=CC=C4)C5=CC=CC=C5)C#N
C29H22N4OS2
CSC1=C(C(=C(S1)C2=NC(=NC=C2)NC3=CC(=CC=C3)OCC4=CC=CC=C4)C5=CC=CC=C5)C#N
2-methylsulfanyl-4-phenyl-5-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]thiophene-3-carbonitrile
5-(2-{[3-(benzyloxy)phenyl]amino}pyrimidin-4-yl)-2-(methylsulfanyl)-4-phenylthiophene-3-carbonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0000284","CHEMONTID:0001262","CHEMONTID:0003863","CHEMONTID:0000128","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0002451","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004150"],"substituents":["Phenoxy compound...
null
null
InChI=1S/C10H18O6/c1-12-6-5-16-9(10(11)15-4)8(14-3)7(6)13-2/h6-9H,5H2,1-4H3/t6-,7+,8-,9-/m0/s1
BINZFQQJGBPKAY-KZVJFYERSA-N
CO[C@H]1CO[C@@H]([C@@H](OC)[C@@H]1OC)C(=O)OC
C10H18O6
null
null
methyl (2S,3S,4R,5S)-3,4,5-trimethoxyoxane-2-carboxylate
null
null
null
InChI=1S/C10H11F2N3O2S/c1-6-13-2-7(18-6)3-15(4-8(11)12)9-5-17-10(16)14-9/h2,8H,3-5H2,1H3
BINZXJKIKMLQIM-UHFFFAOYSA-N
CC1=NC=C(CN(CC(F)F)C2=NC(=O)OC2)S1
C10H11F2N3O2S
null
null
4-[(2,2-difluoroethyl)[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2,5-dihydro-1,3-oxazol-2-one
null
null
null
InChI=1S/C10H23O3P.H3N/c1-3-5-6-7-8-9-10-14(11,12)13-4-2;/h3-10H2,1-2H3,(H,11,12);1H3
BIOAEMMAUCCIQK-UHFFFAOYSA-N
CCCCCCCCP(=O)(O)OCC.N
C10H26NO3P
CCCCCCCCP(=O)(O)OCC.N
azane;ethoxy(octyl)phosphinic acid
ethoxy(octyl)phosphinic acid amine
null
null
null
InChI=1S/C20H16ClN5O10S/c1-22-14(8-26(33)34)25(7-9-6-23-19(21)37-9)20(32)36-18(16(29)30)35-17(31)11-5-13(28)10-3-2-4-12(27)15(10)24-11/h2-6,8,18,22,27H,7H2,1H3,(H,24,28)(H,29,30)/b14-8-
BIOHTNKDPSGCCT-ZSOIEALJSA-N
CN\C(=C\[N](=O)=O)N(CC1=CN=C(Cl)S1)C(=O)OC(OC(=O)C1=NC2=C(C=CC=C2O)C(O)=C1)C(O)=O
C20H16ClN5O10S
null
null
2-({[(2-chloro-1,3-thiazol-5-yl)methyl][(Z)-1-(methylamino)-2-nitroethenyl]carbamoyl}oxy)-2-[(Z)-4,8-dihydroxyquinoline-2-carbonyloxy]acetic acid
null
null
null
InChI=1S/C21H19ClF5N3O4S/c1-4-35(32,33)19-17(28-16-9-14(21(25,26)27)15(22)10-29(16)19)30(11(2)3)18(31)12-6-5-7-13(8-12)34-20(23)24/h5-11,20H,4H2,1-3H3
BIOHXUBSZIEPEE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C(Cl)=CN12)C(F)(F)F)N(C(C)C)C(=O)C1=CC(OC(F)F)=CC=C1
C21H19ClF5N3O4S
null
null
N-[6-chloro-3-(ethanesulfonyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-(difluoromethoxy)-N-(propan-2-yl)benzamide
null
null
null
InChI=1S/C32H48FN3O4/c1-20(2)28(29(38)35-21(3)16-23-12-15-27(37)26(18-23)31(4,5)6)34-19-25(36-30(39)40-32(7,8)9)17-22-10-13-24(33)14-11-22/h10-15,18,20-21,25,28,34,37H,16-17,19H2,1-9H3,(H,35,38)(H,36,39)/t21-,25+,28+/m1/s1
BIOLAUFOYQYAOH-ZNFSXRAMSA-N
CC(C)[C@H](NC[C@H](CC1=CC=C(F)C=C1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C)CC1=CC(=C(O)C=C1)C(C)(C)C
C32H48FN3O4
CC(C)C(NCC(CC1=CC=C(F)C=C1)NC(=O)OC(C)(C)C)C(=O)NC(C)CC1=CC(=C(O)C=C1)C(C)(C)C
null
tert-butyl N-[(2S)-1-{[(1S)-1-{[(2R)-1-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl]carbamoyl}-2-methylpropyl]amino}-3-(4-fluorophenyl)propan-2-yl]carbamate
null
null
null
InChI=1S/C21H10ClF7N6O/c22-16-15(35-9-10(8-31-35)20(24,25)26)17(23)34-18(33-16)11-4-1-2-6-13(11)32-19(36)14-12(21(27,28)29)5-3-7-30-14/h1-9H,(H,32,36)
BIOMMOJZKNGJBN-UHFFFAOYSA-N
FC1=C(N2C=C(C=N2)C(F)(F)F)C(Cl)=NC(=N1)C1=C(NC(=O)C2=C(C=CC=N2)C(F)(F)F)C=CC=C1
C21H10ClF7N6O
null
null
N-(2-{4-chloro-6-fluoro-5-[4-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-2-yl}phenyl)-3-(trifluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C23H28O4S/c1-16(2)27-21-8-6-7-18(11-21)15-28-22-10-9-17(3)19(13-22)12-20(14-25-4)23(24)26-5/h6-11,13-14,16H,12,15H2,1-5H3/b20-14+
BIOQOZHZPADIRU-XSFVSMFZSA-N
CO\C=C(/CC1=CC(SCC2=CC(OC(C)C)=CC=C2)=CC=C1C)C(=O)OC
C23H28O4S
null
null
methyl (2E)-3-methoxy-2-{[2-methyl-5-({[3-(propan-2-yloxy)phenyl]methyl}sulfanyl)phenyl]methyl}prop-2-enoate
null
null
null
InChI=1S/C18H26N4O4/c1-17(2)13(23)11(15(25)21(17)5)9-19-7-8-20-10-12-14(24)18(3,4)22(6)16(12)26/h9-10,19-20H,7-8H2,1-6H3
BIORBGAPMDYHTL-UHFFFAOYSA-N
CN1C(=O)C(=CNCCNC=C2C(=O)N(C)C(C)(C)C2=O)C(=O)C1(C)C
C18H26N4O4
null
null
1,5,5-trimethyl-3-{[(2-{[(1,5,5-trimethyl-2,4-dioxopyrrolidin-3-ylidene)methyl]amino}ethyl)amino]methylidene}pyrrolidine-2,4-dione
null
null
null
InChI=1S/C16H13F4N7O2S/c1-26-7-21-23-12(26)14-24-25-15(29-14)22-13(28)8-3-4-9(16(18,19)20)11(10(8)17)30-27-5-2-6-27/h3-4,7H,2,5-6H2,1H3,(H,22,25,28)
BIOVXMQEAXDZGC-UHFFFAOYSA-N
CN1C=NN=C1C1=NN=C(NC(=O)C2=C(F)C(SN3CCC3)=C(C=C2)C(F)(F)F)O1
C16H13F4N7O2S
null
null
3-(azetidin-1-ylsulfanyl)-2-fluoro-N-[5-(4-methyl-4H-1,2,4-triazol-3-yl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C27H32F3NS2/c1-20(2)22-13-15-23(16-14-22)32-19-17-26(33-18-7-10-21-8-3-4-9-21)31-25-12-6-5-11-24(25)27(28,29)30/h5-6,11-17,19-21H,3-4,7-10,18H2,1-2H3/b19-17+,31-26?
BIOWBTQMUUNRGF-TYXKYIMUSA-N
CC(C)C1=CC=C(S\C=C\C(SCCCC2CCCC2)=NC2=C(C=CC=C2)C(F)(F)F)C=C1
C27H32F3NS2
null
null
(2E)-1-[(3-cyclopentylpropyl)sulfanyl]-3-{[4-(propan-2-yl)phenyl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C16H16N2O3S/c1-3-22-14-13-11(9-20-15(14)19)5-4-6-12(13)21-16-17-7-10(2)8-18-16/h4-8,14H,3,9H2,1-2H3
BIOWLQDBUORBGX-UHFFFAOYSA-N
CCSC1C(=O)OCC2=CC=CC(OC3=NC=C(C)C=N3)=C12
C16H16N2O3S
null
null
4-(ethylsulfanyl)-5-[(5-methylpyrimidin-2-yl)oxy]-3,4-dihydro-1H-2-benzopyran-3-one
null
null
null
InChI=1S/C21H21N5O4/c1-11-5-6-14(9-12(11)2)15-10-23-17(20(29)26(15)21-22-7-8-30-21)18(27)16-13(3)24-25(4)19(16)28/h5-6,9-10,28H,7-8H2,1-4H3
BIOXNOSVKKNZBT-UHFFFAOYSA-N
CN1N=C(C)C(C(=O)C2=NC=C(N(C3=NCCO3)C2=O)C2=CC(C)=C(C)C=C2)=C1O
C21H21N5O4
null
null
1-(4,5-dihydro-1,3-oxazol-2-yl)-6-(3,4-dimethylphenyl)-3-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C22H30O7Si2/c1-25-17-9-15(13-23)21(11-19(17)27-3)30(5,6)29-31(7,8)22-12-20(28-4)18(26-2)10-16(22)14-24/h9-14H,1-8H3
BIOYJRXBRCIGAZ-UHFFFAOYSA-N
COC1=CC(C=O)=C(C=C1OC)[Si](C)(C)O[Si](C)(C)C1=C(C=O)C=C(OC)C(OC)=C1
C22H30O7Si2
COC1=C(C=C(C(=C1)C=O)[Si](C)(C)O[Si](C)(C)C2=CC(=C(C=C2C=O)OC)OC)OC
2-[[(2-formyl-4,5-dimethoxyphenyl)-dimethylsilyl]oxy-dimethylsilyl]-4,5-dimethoxybenzaldehyde
2-({[(2-formyl-4,5-dimethoxyphenyl)dimethylsilyl]oxy}dimethylsilyl)-4,5-dimethoxybenzaldehyde
{"alternativeparents":["CHEMONTID:0004742","CHEMONTID:0000321","CHEMONTID:0001345","CHEMONTID:0000138","CHEMONTID:0003196","CHEMONTID:0000128","CHEMONTID:0004445","CHEMONTID:0003998","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0004111","intermediatenodes":[],"kingdom":...
null
null
InChI=1S/C21H21N3O3S2/c1-16-15-23(21(25)17-6-3-2-4-7-17)12-13-24(16)29(26,27)20-10-9-19(28-20)18-8-5-11-22-14-18/h2-11,14,16H,12-13,15H2,1H3
BIOZKIUVSWTIOF-UHFFFAOYSA-N
CC1CN(CCN1[S](=O)(=O)C1=CC=C(S1)C1=CN=CC=C1)C(=O)C1=CC=CC=C1
C21H21N3O3S2
CC1CN(CCN1S(=O)(=O)C2=CC=C(S2)C3=CN=CC=C3)C(=O)C4=CC=CC=C4
[3-methyl-4-(5-pyridin-3-ylthiophen-2-yl)sulfonylpiperazin-1-yl]-phenylmethanone
4-benzoyl-2-methyl-1-{[5-(pyridin-3-yl)thiophen-2-yl]sulfonyl}piperazine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000321","CHEMONTID:0003481","CHEMONTID:0000089","CHEMONTID:0000189","CHEMONTID:0001585","CHEMONTID:0001664","CHEMONTID:0001157","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:000...
{"us":1}
null
InChI=1S/C11H11N3O4S/c1-3-5-14-7-6(19-10(17)8(15)12-7)9(16)13(4-2)11(14)18/h3H,1,4-5H2,2H3,(H,12,15)
BIPBJISQDAUMJU-UHFFFAOYSA-N
CCN1C(=O)N(CC=C)C2=C(SC(=O)C(=O)N2)C1=O
C11H11N3O4S
null
null
3-ethyl-1-(prop-2-en-1-yl)-1H,2H,3H,4H,6H,7H,8H-pyrimido[5,4-b][1,4]thiazine-2,4,6,7-tetrone
null
null
null
InChI=1S/C29H36N6O5/c1-19-18-40-29-22(20(2)31-34(29)11-12-36)8-9-25-23-16-21(24-17-30-33(3)28(24)39-15-14-37-19)7-10-26(23)35(32-25)27-6-4-5-13-38-27/h7-10,16-17,19,27,36H,4-6,11-15,18H2,1-3H3/b9-8+
BIPCJVAHTDVARC-CMDGGOBGSA-N
CC1COC2=C(\C=C\C3=NN(C4CCCCO4)C4=CC=C(C=C34)C3=C(OCCO1)N(C)N=C3)C(C)=NN2CCO
C29H36N6O5
null
null
2-[(19E)-5,11,17-trimethyl-23-(oxan-2-yl)-7,10,13-trioxa-4,5,15,16,22,23-hexaazapentacyclo[19.5.2.0²,⁶.0¹⁴,¹⁸.0²⁴,²⁸]octacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-15-yl]ethan-1-ol
null
null
null
InChI=1S/C25H21F5N4O2S2/c1-4-7-14-8-6-9-20(34-24(35)33(3)31-32-34)16(14)12-36-21-11-18(26)15(10-17(21)25(28,29)30)22-19(27)13-38-23(22)37-5-2/h4,6-11,13H,5,12H2,1-3H3
BIPFXHNBQJMMQX-UHFFFAOYSA-N
CCSC1=C(C(F)=CS1)C1=CC(=C(OCC2=C(C=CC=C2C=CC)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C25H21F5N4O2S2
null
null
1-[2-({4-[2-(ethylsulfanyl)-4-fluorothiophen-3-yl]-5-fluoro-2-(trifluoromethyl)phenoxy}methyl)-3-(prop-1-en-1-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H15ClF4N2OS/c1-10(11-4-2-3-5-13(11)19)24-16(25)15-12(18)8-23-9-14(15)26-7-6-17(20,21)22/h2-5,8-10H,6-7H2,1H3,(H,24,25)
BIPFYIZRFSWDKJ-UHFFFAOYSA-N
CC(NC(=O)C1=C(Cl)C=NC=C1SCCC(F)(F)F)C1=C(F)C=CC=C1
C17H15ClF4N2OS
null
null
3-chloro-N-[1-(2-fluorophenyl)ethyl]-5-[(3,3,3-trifluoropropyl)sulfanyl]pyridine-4-carboxamide
null
null
null
InChI=1S/C24H28FN3O2/c1-6-20-23(25)24(27-28(20)5)17-9-11-21(16(4)13-17)30-14-18-12-15(3)8-10-19(18)26-22(29)7-2/h8-13H,6-7,14H2,1-5H3,(H,26,29)
BIPKRWNDHFYDFI-UHFFFAOYSA-N
CCC(=O)NC1=C(COC2=C(C)C=C(C=C2)C2=NN(C)C(CC)=C2F)C=C(C)C=C1
C24H28FN3O2
CCC(=O)NC1=C(COC2=C(C)C=C(C=C2)C2=NN(C)C(CC)=C2F)C=C(C)C=C1
null
N-(2-{[4-(5-ethyl-4-fluoro-1-methyl-1H-pyrazol-3-yl)-2-methylphenoxy]methyl}-4-methylphenyl)propanamide
null
null
null
InChI=1S/C10H7BrF5N3O2S3/c11-9(6(18)22,7-19-5(3-17)4-23-7)24(20,21)2-1-8(12,13)10(14,15)16/h4H,1-2H2,(H2,18,22)
BIPLFJHNQUXMJM-UHFFFAOYSA-N
NC(=S)C(Br)(C1=NC(=CS1)C#N)[S](=O)(=O)CCC(F)(F)C(F)(F)F
C10H7BrF5N3O2S3
null
null
2-bromo-2-(4-cyano-1,3-thiazol-2-yl)-2-(3,3,4,4,4-pentafluorobutanesulfonyl)ethanethioamide
null
null
null
InChI=1S/C26H28N4O3S/c1-29(10-11-31)24(32)20-6-7-22-23(13-20)30(17-26(22)8-9-26)25-27-14-21(15-28-25)19-5-3-4-18(12-19)16-34(2)33/h3-7,12-15,31H,8-11,16-17H2,1-2H3
BIPLWICBCHXWBR-UHFFFAOYSA-N
CN(CCO)C(=O)C1=CC2=C(C=C1)C3(CC3)CN2C4=NC=C(C=N4)C5=CC=CC(=C5)CS(=O)C
C26H28N4O3S
CN(CCO)C(=O)C1=CC2=C(C=C1)C3(CC3)CN2C4=NC=C(C=N4)C5=CC=CC(=C5)CS(=O)C
N-(2-hydroxyethyl)-N-methyl-1-[5-[3-(methylsulfinylmethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
N-(2-hydroxyethyl)-1'-{5-[3-(methanesulfinylmethyl)phenyl]pyrimidin-2-yl}-N-methyl-1',2'-dihydrospiro[cyclopropane-1,3'-indole]-6'-carboxamide
null
{"us":1}
null
InChI=1S/C44H55N8O9PSi/c1-31-26-52(43(56)48-40(31)53)39-28-50(27-34(61-39)30-59-63(44(2,3)4,35-18-12-8-13-19-35)36-20-14-9-15-21-36)62(57,49(5)6)58-29-33-24-45-25-38(60-33)51-23-22-37(47-42(51)55)46-41(54)32-16-10-7-11-17-32/h7-23,26,33-34,38-39,45H,24-25,27-30H2,1-6H3,(H,48,53,56)(H,46,47,54,55)/t33-,34-,38+,39+,62?/m...
BIPNGSTZHQLZFL-ZXSZIROVSA-N
CN(C)[P](=O)(OC[C@@H]1CNC[C@@H](O1)N1C=CC(NC(=O)C2=CC=CC=C2)=NC1=O)N1C[C@@H](CO[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)O[C@H](C1)N1C=C(C)C(=O)NC1=O
C44H55N8O9PSi
null
null
N-{1-[(2R,6S)-6-[({[(2S,6R)-2-{[(tert-butyldiphenylsilyl)oxy]methyl}-6-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)morpholin-4-yl](dimethylamino)phosphoryl}oxy)methyl]morpholin-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}benzamide
null
null
null
InChI=1S/C23H26N2O3/c1-5-13-28-24-14-21-16(3)23(22(18-9-10-18)20(6-2)25-21)27-15-17-7-11-19(26-4)12-8-17/h1,7-8,11-12,14,18H,6,9-10,13,15H2,2-4H3
BIPQSDVPVKMIPL-UHFFFAOYSA-N
CCC1=C(C2CC2)C(OCC2=CC=C(OC)C=C2)=C(C)C(C=NOCC#C)=N1
C23H26N2O3
null
null
({5-cyclopropyl-6-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylpyridin-2-yl}methylidene)(prop-2-yn-1-yloxy)amine
null
null
null
InChI=1S/C15H28NO4P/c1-5-10-19-21(18,20-11-6-2)12-8-15(17)7-9-16(4)13-14(15)3/h14,17H,5-7,9-11,13H2,1-4H3
BIPQWIQOXPEDGJ-UHFFFAOYSA-N
CCCO[P](=O)(OCCC)C#CC1(O)CCN(C)CC1C
C15H28NO4P
null
null
dipropyl [2-(4-hydroxy-1,3-dimethylpiperidin-4-yl)ethynyl]phosphonate
null
null
null
InChI=1S/C35H49NO5Si/c1-32(2,3)41-31(37)36-35(24-38-42(39-25-35,33(4,5)6)34(7,8)9)23-13-14-26-19-21-28(22-20-26)40-30-18-12-16-27-15-10-11-17-29(27)30/h10-12,15-22H,13-14,23-25H2,1-9H3,(H,36,37)
BIPUDYNBITUZGE-UHFFFAOYSA-N
CC(C)(C)OC(=O)NC1(CCCC2=CC=C(OC3=CC=CC4=C3C=CC=C4)C=C2)CO[Si](OC1)(C(C)(C)C)C(C)(C)C
C35H49NO5Si
null
null
tert-butyl N-(2,2-di-tert-butyl-5-{3-[4-(naphthalen-1-yloxy)phenyl]propyl}-1,3,2-dioxasilinan-5-yl)carbamate
null
null
null
InChI=1S/C30H48NO8P/c1-8-37-40(35)22-16-14-20-30(40,25(32)36-23-24-17-11-9-12-18-24)19-13-10-15-21-31(26(33)38-28(2,3)4)27(34)39-29(5,6)7/h9,11-12,17-18H,8,10,13-16,19-23H2,1-7H3
BIPZYQMIHBYCPD-UHFFFAOYSA-N
CCO[P]1(=O)CCCCC1(CCCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OCC1=CC=CC=C1
C30H48NO8P
null
null
benzyl 2-(5-{bis[(tert-butoxy)carbonyl]amino}pentyl)-1-ethoxy-1-oxo-1λ⁵-phosphinane-2-carboxylate
null
null
null
InChI=1S/C16H11Br2ClFN3/c1-23-15(13-11(18)3-2-4-12(13)20)14(16(19)22-23)21-10-7-5-9(17)6-8-10/h2-8,21H,1H3
BIQFVYRGMCVXSC-UHFFFAOYSA-N
CN1N=C(Cl)C(NC2=CC=C(Br)C=C2)=C1C1=C(Br)C=CC=C1F
C16H11Br2ClFN3
CN1N=C(Cl)C(NC2=CC=C(Br)C=C2)=C1C1=C(Br)C=CC=C1F
null
5-(2-bromo-6-fluorophenyl)-N-(4-bromophenyl)-3-chloro-1-methyl-1H-pyrazol-4-amine
null
null
null
InChI=1S/C25H37F3N2O6S/c1-3-5-11-30(37(33,34)14-6-10-25(26,27)28)13-12-29-16-19(23(24(31)32)20(29)7-4-2)18-8-9-21-22(15-18)36-17-35-21/h8-9,15,19-20,23H,3-7,10-14,16-17H2,1-2H3,(H,31,32)/t19-,20+,23-/m1/s1
BIQGGKMZAABFLC-ZRCGQRJVSA-N
CCCCN(CCN1C[C@@H]([C@H]([C@@H]1CCC)C(O)=O)C1=CC=C2OCOC2=C1)[S](=O)(=O)CCCC(F)(F)F
C25H37F3N2O6S
null
null
(2S,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(N-butyl4,4,4-trifluorobutanesulfonamido)ethyl]-2-propylpyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C26H25F3N4O2/c27-26(28,29)21-4-1-3-20(15-21)18-6-8-19(9-7-18)24(34)32-13-11-31(12-14-32)22-16-33(17-22)25(35)23-5-2-10-30-23/h1-10,15,22,30H,11-14,16-17H2
BIQLEDAKZNHDDV-UHFFFAOYSA-N
C1CN(CCN1C2CN(C2)C(=O)C3=CC=CN3)C(=O)C4=CC=C(C=C4)C5=CC(=CC=C5)C(F)(F)F
C26H25F3N4O2
C1CN(CCN1C2CN(C2)C(=O)C3=CC=CN3)C(=O)C4=CC=C(C=C4)C5=CC(=CC=C5)C(F)(F)F
[4-[1-(1H-pyrrole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
1-[1-(1H-pyrrole-2-carbonyl)azetidin-3-yl]-4-[3'-(trifluoromethyl)-[1,1'-biphenyl]-4-carbonyl]piperazine
{"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0000178","CHEMONTID:0004817","CHEMONTID:0000321","CHEMONTID:0002556","CHEMONTID:0003357","CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0001664","CHEMONTID:0002239","CHEMONTID:0000102","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:000394...
{"ca":8,"us":24}
null
InChI=1S/C16H23NO4/c1-12(7-8-15-16(2,3)21-15)9-10-20-14-6-4-5-13(11-14)17(18)19/h4-6,11-12,15H,7-10H2,1-3H3
BIQMCLVSMLHXAW-UHFFFAOYSA-N
CC(CCOC1=CC(=CC=C1)[N](=O)=O)CCC1OC1(C)C
C16H23NO4
null
null
2,2-dimethyl-3-[3-methyl-5-(3-nitrophenoxy)pentyl]oxirane
null
null
null
InChI=1S/C15H9BrF2S2/c16-8-13-12-7-10(18)3-6-14(12)20-15(13)19-11-4-1-9(17)2-5-11/h1-7H,8H2
BIQOOVSPQQTNFL-UHFFFAOYSA-N
FC1=CC=C(SC2=C(CBr)C3=CC(F)=CC=C3S2)C=C1
C15H9BrF2S2
C1=CC(=CC=C1F)SC2=C(C3=C(S2)C=CC(=C3)F)CBr
3-(bromomethyl)-5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophene
3-(bromomethyl)-5-fluoro-2-[(4-fluorophenyl)sulfanyl]-1-benzothiophene
{"alternativeParents":["CHEMONTID:0004293","CHEMONTID:0002359","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0001517","CHEMONTID:0001515","CHEMONTID:0004150","CHEMONTID:0001025"],"directParent":"CHEMONTID:0003864","intermediateNodes":[],"kingdom":"CHEMONT...
{"wo":1}
null
InChI=1S/C23H21Cl2N3O4/c1-2-31-22(29)14-26-12-15-3-7-18(8-4-15)32-21-10-6-17(13-27-21)28-23(30)16-5-9-19(24)20(25)11-16/h3-11,13,26H,2,12,14H2,1H3,(H,28,30)
BIQOTPIWXOSBOM-UHFFFAOYSA-N
CCOC(=O)CNCC1=CC=C(OC2=CC=C(NC(=O)C3=CC(Cl)=C(Cl)C=C3)C=N2)C=C1
C23H21Cl2N3O4
CCOC(=O)CNCC1=CC=C(C=C1)OC2=NC=C(C=C2)NC(=O)C3=CC(=C(C=C3)Cl)Cl
ethyl 2-[[4-[5-[(3,4-dichlorobenzoyl)amino]pyridin-2-yl]oxyphenyl]methylamino]acetate
ethyl 2-{[(4-{[5-(3,4-dichlorobenzamido)pyridin-2-yl]oxy}phenyl)methyl]amino}acetate
{"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0003099","CHEMONTID:0003100","CHEMONTID:0000178","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0002564","CHEMONTID:0000185","CHEMONTID:0000321","CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0000089","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:000166...
{"ep":1,"in":1,"us":1,"wo":2}
null
InChI=1S/C50H72N4S4/c1-5-9-13-17-19-23-27-37(25-21-15-11-7-3)29-39-31-45(55-35-39)43-33-41-42(47-49(43)53-57-51-47)34-44(50-48(41)52-58-54-50)46-32-40(36-56-46)30-38(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h31-38H,5-30H2,1-4H3
BIQUFGGBAOFKNQ-UHFFFAOYSA-N
CCCCCCCCC(CCCCCC)CC1=CSC(=C1)C2=CC3=C(C=C(C4=NSN=C34)C5=CC(=CS5)CC(CCCCCC)CCCCCCCC)C6=NSN=C26
C50H72N4S4
CCCCCCCCC(CCCCCC)CC1=CSC(=C1)C2=CC3=C(C=C(C4=NSN=C34)C5=CC(=CS5)CC(CCCCCC)CCCCCCCC)C6=NSN=C26
5,10-bis[4-(2-hexyldecyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole
7,15-bis[4-(2-hexyldecyl)thiophen-2-yl]-4,12-dithia-3,5,11,13-tetraazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadeca-1(9),2,5,7,10,13,15-heptaene
null
null
null
InChI=1S/C23H11ClFNSe/c24-15-6-4-13(5-7-15)21-11-20-17-9-8-16(25)10-19(17)18-3-1-2-14(12-26)22(18)23(20)27-21/h1-11H
BIQVGURJQMRVHS-UHFFFAOYSA-N
FC1=CC2=C3C=CC=C(C#N)C3=C3[Se]C(=CC3=C2C=C1)C1=CC=C(Cl)C=C1
C23H11ClFNSe
null
null
2-(4-chlorophenyl)-6-fluorophenanthro[9,10-b]selenophene-11-carbonitrile
null
null
null
InChI=1S/C21H15BrF3N7O4S2/c1-3-38(35,36)19-18(29-20-28-15(22)5-7-31(19)20)32-10-13-14(9-16(32)33)30(2)17(27-13)12-8-11(4-6-26-12)37(34)21(23,24)25/h4-10H,3H2,1-2H3
BIQYTOFTQJXRCE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(Br)C=CN12)N1C=C2N=C(N(C)C2=CC1=O)C1=CC(=CC=N1)[S](=O)C(F)(F)F
C21H15BrF3N7O4S2
null
null
5-[7-bromo-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-1-methyl-2-(4-trifluoromethanesulfinylpyridin-2-yl)-1H,5H,6H-imidazo[4,5-c]pyridin-6-one
null
null
null
InChI=1S/C13H24O2/c1-6-7-8-10(2)12(4)11(3)9-13(14)15-5/h11-12H,2,6-9H2,1,3-5H3/t11-,12+/m0/s1
BIRFSECSSODCQO-NWDGAFQWSA-N
CCCCC(=C)[C@@H](C)[C@@H](C)CC(=O)OC
C13H24O2
CCCCC(=C)C(C)C(C)CC(=O)OC
null
methyl (3S,4S)-3,4-dimethyl-5-methylidenenonanoate
null
null
null
InChI=1S/C25H32ClNS2/c1-5-10-22(16-15-19(2)3)29-25(27-21-11-7-6-8-12-21)17-18-28-24-14-9-13-23(26)20(24)4/h6-9,11-14,17-19,22H,5,10,15-16H2,1-4H3/b18-17+,27-25?
BIRGXFAXUJOTRV-HPKNBNTASA-N
CCCC(CCC(C)C)SC(\C=C\SC1=C(C)C(Cl)=CC=C1)=NC1=CC=CC=C1
C25H32ClNS2
null
null
(2E)-3-[(3-chloro-2-methylphenyl)sulfanyl]-1-[(7-methyloctan-4-yl)sulfanyl]-N-phenylprop-2-en-1-imine
null
null
null
InChI=1S/C18H21NO6/c1-4-23-14(20)11-19-13-10-8-7-9-12(13)15(17(21)24-5-2)16(19)18(22)25-6-3/h7-10H,4-6,11H2,1-3H3
BIROWNNVIXSSHK-UHFFFAOYSA-N
CCOC(=O)CN1C2=CC=CC=C2C(C(=O)OCC)=C1C(=O)OCC
C18H21NO6
CCOC(=O)CN1C2=CC=CC=C2C(C(=O)OCC)=C1C(=O)OCC
null
2,3-diethyl 1-(2-ethoxy-2-oxoethyl)-1H-indole-2,3-dicarboxylate
null
null
null
InChI=1S/C20H19F2N7O3/c1-11(27-19(30)16-15(18(21)22)24-4-5-25-16)6-13-7-14(31-2)17(20(28-13)32-3)29-10-12(8-23)9-26-29/h4-5,7,9-11,18H,6H2,1-3H3,(H,27,30)
BIRQGWVKJKONQC-UHFFFAOYSA-N
COC1=CC(CC(C)NC(=O)C2=NC=CN=C2C(F)F)=NC(OC)=C1N1C=C(C=N1)C#N
C20H19F2N7O3
COC1=CC(CC(C)NC(=O)C2=NC=CN=C2C(F)F)=NC(OC)=C1N1C=C(C=N1)C#N
null
N-{1-[5-(4-cyano-1H-pyrazol-1-yl)-4,6-dimethoxypyridin-2-yl]propan-2-yl}-3-(difluoromethyl)pyrazine-2-carboxamide
null
null
null
InChI=1S/2C28H36N2O5S.C6H7N.2Cl.H3N.Pt/c2*1-3-35-24-16-12-22(13-17-24)28-26(10-8-6-4-5-7-9-11-27(31)32)21(2)20-30(28)23-14-18-25(19-15-23)36(29,33)34;1-6-4-2-3-5-7-6;;;;/h2*12-20H,3-11H2,1-2H3,(H,31,32)(H2,29,33,34);2-5H,1H3;;;1H3;/q;;;2*-1;;+4/p-2
BIRSTAHDRNFVIO-UHFFFAOYSA-L
CCOC1=CC=C(C=C1)C1=C(CCCCCCCCC(=O)[O-][Pt+4]([NH3])([Cl-])([Cl-])([O-]C(=O)CCCCCCCCC2=C(N(C=C2C)C2=CC=C(C=C2)[S](N)(=O)=O)C2=CC=C(OCC)C=C2)[N]2=CC=CC=C2C)C(C)=CN1C1=CC=C(C=C1)[S](N)(=O)=O
C62H80Cl2N6O10PtS2
null
null
null
null
null
null
InChI=1S/C20H18BrCl2FN2O3S/c1-2-30(28)7-6-29-18(27)9-14(13-4-3-5-17(22)19(13)24)15(10-25)12-8-16(21)20(23)26-11-12/h3-5,8,11,14-15H,2,6-7,9H2,1H3/t14-,15-,30?/m1/s1
BISAMTUQEWYLGU-HFTQOMLDSA-N
CC[S](=O)CCOC(=O)C[C@@H]([C@H](C#N)C1=CN=C(Cl)C(Br)=C1)C1=C(F)C(Cl)=CC=C1
C20H18BrCl2FN2O3S
null
null
2-(ethanesulfinyl)ethyl (3S,4S)-4-(5-bromo-6-chloropyridin-3-yl)-3-(3-chloro-2-fluorophenyl)-4-cyanobutanoate
null
null
null
InChI=1S/C18H11F6N3O5/c1-8-4-9(7-25-14(8)15(28)29)12-6-16(32-26-12,18(22,23)24)10-2-3-13(27(30)31)11(5-10)17(19,20)21/h2-5,7H,6H2,1H3,(H,28,29)
BISCEDXEBPOOFB-UHFFFAOYSA-N
CC1=CC(=CN=C1C(O)=O)C1=NOC(C1)(C1=CC(=C(C=C1)[N](=O)=O)C(F)(F)F)C(F)(F)F
C18H11F6N3O5
CC1=CC(=CN=C1C(O)=O)C1=NOC(C1)(C1=CC(=C(C=C1)N(=O)=O)C(F)(F)F)C(F)(F)F
null
3-methyl-5-{5-[4-nitro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl}pyridine-2-carboxylic acid
null
null
null
InChI=1S/C28H38O2Si/c1-27(2,3)31(25-16-10-7-11-17-25,26-18-12-8-13-19-26)30-22-24-21-23-15-9-5-6-14-20-28(23,24)29-4/h7-8,10-13,16-19,22-23H,5-6,9,14-15,20-21H2,1-4H3/b24-22-/t23-,28+/m0/s1
BISIXJCRWRIUGY-DYVAOWKHSA-N
[H][C@]12C\C(=C\O[Si](C3=CC=CC=C3)(C3=CC=CC=C3)C(C)(C)C)[C@]1(CCCCCC2)OC
C28H38O2Si
null
null
tert-butyl({[(1S,8R,9Z)-8-methoxybicyclo[6.2.0]decan-9-ylidene]methoxy})diphenylsilane
null
null
null
InChI=1S/C20H33NO5/c1-5-25-20(26-6-2)11-8-14-21-19(22)10-7-9-16-12-13-17(23-3)18(15-16)24-4/h12-13,15,20H,5-11,14H2,1-4H3,(H,21,22)
BISIXYRYMXARAT-UHFFFAOYSA-N
CCOC(CCCNC(=O)CCCC1=CC(OC)=C(OC)C=C1)OCC
C20H33NO5
CCOC(CCCNC(=O)CCCC1=CC(=C(C=C1)OC)OC)OCC
N-(4,4-diethoxybutyl)-4-(3,4-dimethoxyphenyl)butanamide
N-(4,4-diethoxybutyl)-4-(3,4-dimethoxyphenyl)butanamide
{"alternativeparents":["CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001096","CHEMONTID:0001663","CHEMONTID:0001656","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0004111","intermediate...
null
null
InChI=1S/C13H18N2O3.ClH/c1-15(5-7-18-8-6-15)10-13(17)14-11-3-2-4-12(16)9-11;/h2-4,9H,5-8,10H2,1H3,(H-,14,16,17);1H
BISJXNSPPJHPJD-UHFFFAOYSA-N
C[N+]1(CCOCC1)CC(=O)NC2=CC(=CC=C2)O.[Cl-]
C13H19ClN2O3
C[N+]1(CCOCC1)CC(=O)NC2=CC(=CC=C2)O.[Cl-]
N-(3-hydroxyphenyl)-2-(4-methylmorpholin-4-ium-4-yl)acetamide chloride
4-{[(3-hydroxyphenyl)carbamoyl]methyl}-4-methylmorpholin-4-ium chloride
{"alternativeParents":["CHEMONTID:0000285","CHEMONTID:0003282","CHEMONTID:0004646","CHEMONTID:0004647","CHEMONTID:0000392","CHEMONTID:0004225","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001167","CHEMONTID:0002449","CHEMONTID:0001831","CHEMONTID:0004557","CHEMONTID:0003610","CHEMONTID:000415...
{"ep":1,"jp":1,"us":3,"wo":1}
null
InChI=1S/C18H15F3N2O2/c1-25-13-8-6-12(7-9-13)10-23-15-5-3-2-4-14(15)16(17(23)24)22-11-18(19,20)21/h2-9H,10-11H2,1H3/b22-16-
BISKWAWVXPUVCT-JWGURIENSA-N
COC1=CC=C(CN2C(=O)\C(=N/CC(F)(F)F)C3=CC=CC=C23)C=C1
C18H15F3N2O2
null
null
(3Z)-1-[(4-methoxyphenyl)methyl]-3-[(2,2,2-trifluoroethyl)imino]-2,3-dihydro-1H-indol-2-one
null
null
null
InChI=1S/C25H38N6/c1-20-7-8-22(28-16-20)18-30(12-3-2-9-26)19-23-15-24-21(17-29-23)5-4-6-25(24)31-13-10-27-11-14-31/h4-8,16,23,27,29H,2-3,9-15,17-19,26H2,1H3/t23-/m1/s1
BISPOTGQWOQEDD-HSZRJFAPSA-N
CC1=CN=C(C=C1)CN(CCCCN)C[C@H]2CC3=C(CN2)C=CC=C3N4CCNCC4
C25H38N6
CC1=CN=C(C=C1)CN(CCCCN)CC2CC3=C(CN2)C=CC=C3N4CCNCC4
N'-[(5-methylpyridin-2-yl)methyl]-N'-[[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
(4-aminobutyl)[(5-methylpyridin-2-yl)methyl]{[(3R)-5-(piperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}amine
null
null
null
InChI=1S/C24H23N7OS/c1-2-30-22(32)19-12-27-23(28-18-4-3-16-11-26-8-5-15(16)9-18)29-21(19)31(30)20-10-17(13-33-20)24(14-25)6-7-24/h3-4,9-10,12-13,26H,2,5-8,11H2,1H3,(H,27,28,29)
BISQCNYUUOGHDV-UHFFFAOYSA-N
CCN1C(=O)C2=CN=C(N=C2N1C3=CC(=CS3)C4(CC4)C#N)NC5=CC6=C(CNCC6)C=C5
C24H23N7OS
CCN1C(=O)C2=CN=C(N=C2N1C3=CC(=CS3)C4(CC4)C#N)NC5=CC6=C(CNCC6)C=C5
1-[5-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]thiophen-3-yl]cyclopropane-1-carbonitrile
1-(5-{2-ethyl-3-oxo-6-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-1H,2H,3H-pyrazolo[3,4-d]pyrimidin-1-yl}thiophen-3-yl)cyclopropane-1-carbonitrile
null
null
null
InChI=1S/C25H30F2N2O2S2/c1-4-7-18(2)8-5-9-19(3)33-24(28-23-11-6-10-22(26)25(23)27)16-17-32-21-14-12-20(13-15-21)29(30)31/h6,10-19H,4-5,7-9H2,1-3H3/b17-16+,28-24?
BISRTBPQDVRUTF-MPUBUXJJSA-N
CCCC(C)CCCC(C)SC(\C=C\SC1=CC=C(C=C1)[N](=O)=O)=NC1=C(F)C(F)=CC=C1
C25H30F2N2O2S2
null
null
(2E)-N-(2,3-difluorophenyl)-1-[(6-methylnonan-2-yl)sulfanyl]-3-[(4-nitrophenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C24H25F2N7O3/c1-4-6-18-22(20(35-3)9-11-27-18)32-12-10-21(28-32)36-14-16-15(17-13-24(17,25)26)7-5-8-19(16)33-23(34)31(2)29-30-33/h5,7-12,17H,4,6,13-14H2,1-3H3
BISYASLGBLAABS-UHFFFAOYSA-N
CCCC1=C(N2C=CC(OCC3=C(C=CC=C3N3N=NN(C)C3=O)C3CC3(F)F)=N2)C(OC)=CC=N1
C24H25F2N7O3
null
null
1-[3-(2,2-difluorocyclopropyl)-2-({[1-(4-methoxy-2-propylpyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C10H20N2O2S/c11-10(14)8-15-7-9(13)6-12-4-2-1-3-5-12/h9,13H,1-8H2,(H2,11,14)
BISZPTGUAVUIHW-UHFFFAOYSA-N
NC(=O)CSCC(O)CN1CCCCC1
C10H20N2O2S
null
null
2-{[2-hydroxy-3-(piperidin-1-yl)propyl]sulfanyl}acetamide
null
null
null
InChI=1S/C18H13N2.C16H11N2O.C14H11N3.Os/c1-19-13-20(16-9-3-2-4-10-16)18-12-15-8-6-5-7-14(15)11-17(18)19;1-17-8-9-18(11-17)12-6-7-14-13-4-2-3-5-15(13)19-16(14)10-12;1-2-6-13(7-3-1)16-10-11-17(12-16)14-8-4-5-9-15-14;/h2-9,11-12H,1H3;2-9H,1H3;1-11H;/q2*-3;-2;+8
BITBIWCQDGCQLX-UHFFFAOYSA-N
C1=CC=C(C=C1)N1[C--]2=[Os+8]34(=[C--]5N(C6=CC7=CC=CC=C7C=C6N5C5=CC=CC=[C-]35)C)(=[C--]3N(C)C=CN3C3=CC=C5C6=CC=CC=C6OC5=[C-]43)[N]3=CC=CC=C3N2C=C1
C48H35N7OOs
null
null
5,11'-dimethyl-5''-phenyl-8''λ⁵-spiro[19-oxa-5,8-diaza-3-osmapentacyclo[10.7.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]nonadecane-3,9'-[2,11]diaza-[9]osmapentacyclo[10.8.0.0²,¹⁰.0³,⁸.0¹⁴,¹⁹]icosane-9,7''-[2,5,8λ⁵]triaza-[7]osmatricyclo[6.4.0.0²,⁶]dodecane]-1,1'(20'),1''(12''),3,3(6''),3(10'),3',3'',5',6,7',8'',9,10'',11,12',13,14',15,16',17,...
null
null
null
InChI=1S/C22H24N8O4/c1-5-15-12-28(6-2)24-21(15)16-10-11-20(23-14(16)3)34-13-17-18(8-7-9-19(17)30(32)33)29-22(31)27(4)25-26-29/h7-12H,5-6,13H2,1-4H3
BITDIJXEMUECIE-UHFFFAOYSA-N
CCN1C=C(CC)C(=N1)C1=CC=C(OCC2=C(C=CC=C2[N](=O)=O)N2N=NN(C)C2=O)N=C1C
C22H24N8O4
null
null
1-[2-({[5-(1,4-diethyl-1H-pyrazol-3-yl)-6-methylpyridin-2-yl]oxy}methyl)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/Na.3H2O.O.V/h;3*1H2;;
BITMOBSSBKYXNX-UHFFFAOYSA-N
[Na].O.O.O.[V].[O]
H6NaO4V
null
null
trihydrate oxidanylidene sodium vanadium
null
null
null
InChI=1S/C24H30N8O4/c1-4-26-15-22(34)31(2)19-9-8-17(27-13-19)11-20(33)23-29-21(14-28-24(35)36-3)30-32(23)18-7-5-6-16(10-18)12-25/h5-10,13,26H,4,11-12,14-15,25H2,1-3H3,(H,28,35)
BITOMNBUDPOLCX-UHFFFAOYSA-N
CCNCC(=O)N(C)C1=CC=C(CC(=O)C2=NC(CNC(=O)OC)=NN2C2=CC(CN)=CC=C2)N=C1
C24H30N8O4
CCNCC(=O)N(C)C1=CC=C(CC(=O)C2=NC(CNC(=O)OC)=NN2C2=CC(CN)=CC=C2)N=C1
null
methyl N-({1-[3-(aminomethyl)phenyl]-5-(2-{5-[2-(ethylamino)-N-methylacetamido]pyridin-2-yl}acetyl)-1H-1,2,4-triazol-3-yl}methyl)carbamate
null
null
null
InChI=1S/C17H20N4O2/c1-13(22)19-16(21-20-15-10-6-3-7-11-15)17(23)18-12-14-8-4-2-5-9-14/h2-11,16,20-21H,12H2,1H3,(H,18,23)(H,19,22)/t16-/m0/s1
BITVACXCBGSZPF-INIZCTEOSA-N
CC(=O)N[C@@H](NNC1=CC=CC=C1)C(=O)NCC1=CC=CC=C1
C17H20N4O2
CC(=O)NC(NNC1=CC=CC=C1)C(=O)NCC1=CC=CC=C1
null
(2S)-N-benzyl-2-acetamido-2-(2-phenylhydrazin-1-yl)acetamide
null
null
null
InChI=1S/C46H75N15O11S/c1-25(38(64)58-33(42(68)59-34(23-62)45(71)72)21-27-22-53-30-13-4-3-11-28(27)30)54-40(66)31(14-6-8-18-48)56-37(63)26(2)55-43(69)36-16-10-20-61(36)44(70)35(24-73)60-41(67)32(15-9-19-52-46(50)51)57-39(65)29(49)12-5-7-17-47/h3-4,11,13,22,25-26,29,31-36,53,62,73H,5-10,12,14-21,23-24,47-49H2,1-2H3,(H,5...
BITVGSJFQSVFPA-HXBDZHBWSA-N
C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CO)C(O)=O
C46H75N15O11S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S)-5-carbamimidamido-2-[(2S)-2,6-diaminohexanamido]pentanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}propanamido]hexanamido]propanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C20H28N2O2.ClH/c1-13-2-5-15(20(23)22-16-6-8-24-9-7-16)10-17(13)18-11-19(18)21-12-14-3-4-14;/h2,5,10,14,16,18-19,21H,3-4,6-9,11-12H2,1H3,(H,22,23);1H/t18-,19+;/m0./s1
BITYRSAXMGRTOP-KVSZECKQSA-N
Cl.CC1=CC=C(C=C1[C@@H]1C[C@H]1NCC1CC1)C(=O)NC1CCOCC1
C20H29ClN2O2
null
null
3-[(1S,2R)-2-[(cyclopropylmethyl)amino]cyclopropyl]-4-methyl-N-(oxan-4-yl)benzamide hydrochloride
null
null
null
InChI=1S/C21H23FN8O2/c1-13-8-24-12-29(13)17-9-25-21(26-10-17)27-20(31)19-6-16(11-32-2)28-30(19)18-5-15(22)4-3-14(18)7-23/h3-5,8-10,12,19H,6-7,11,23H2,1-2H3,(H,25,26,27,31)
BIUHCBRFLQZCCX-UHFFFAOYSA-N
COCC1=NN(C(C1)C(=O)NC1=NC=C(C=N1)N1C=NC=C1C)C1=C(CN)C=CC(F)=C1
C21H23FN8O2
COCC1=NN(C(C1)C(=O)NC1=NC=C(C=N1)N1C=NC=C1C)C1=C(CN)C=CC(F)=C1
null
1-[2-(aminomethyl)-5-fluorophenyl]-3-(methoxymethyl)-N-[5-(5-methyl-1H-imidazol-1-yl)pyrimidin-2-yl]-4,5-dihydro-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C14H13IO2/c15-11-3-5-12(6-4-11)17-14(16)13-8-9-1-2-10(13)7-9/h1-6,9-10,13H,7-8H2
BIUICBADMCKYSC-UHFFFAOYSA-N
IC1=CC=C(OC(=O)C2CC3CC2C=C3)C=C1
C14H13IO2
null
null
4-iodophenyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
null
null
null
InChI=1S/C24H25N3O6.CH2O2/c1-24(2,32)16-5-7-17(8-6-16)25-23(31)33-13-14-3-4-15-12-27(22(30)18(15)11-14)19-9-10-20(28)26-21(19)29;2-1-3/h3-8,11,19,32H,9-10,12-13H2,1-2H3,(H,25,31)(H,26,28,29);1H,(H,2,3)
BIUISPNISMYLAL-UHFFFAOYSA-N
OC=O.CC(C)(O)C1=CC=C(NC(=O)OCC2=CC=C3CN(C4CCC(=O)NC4=O)C(=O)C3=C2)C=C1
C25H27N3O8
OC=O.CC(C)(O)C1=CC=C(NC(=O)OCC2=CC=C3CN(C4CCC(=O)NC4=O)C(=O)C3=C2)C=C1
null
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,3-dihydro-1H-isoindol-5-yl]methyl N-[4-(2-hydroxypropan-2-yl)phenyl]carbamate; formic acid
null
null
null
InChI=1S/C38H54N10O12/c1-19(2)13-25(34(55)47-28(38(59)60)16-30(40)50)45-36(57)29-5-4-12-48(29)37(58)27(14-21-6-8-23(49)9-7-21)46-35(56)26(15-22-17-41-18-42-22)44-32(53)20(3)43-33(54)24(39)10-11-31(51)52/h6-9,17-20,24-29,49H,4-5,10-16,39H2,1-3H3,(H2,40,50)(H,41,42)(H,43,54)(H,44,53)(H,45,57)(H,46,56)(H,47,55)(H,51,52)(H...
BIUIUGKAVCSDII-ADEANZHRSA-N
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(O)=O
C38H54N10O12
null
null
(4S)-4-amino-4-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C30H25ClF9N3O3/c1-15(28(32,33)34)43(4)25(45)26(2,3)41-24(44)22-10-9-21(19-7-5-6-8-20(19)22)23-14-27(46-42-23,30(38,39)40)16-11-17(29(35,36)37)13-18(31)12-16/h5-13,15H,14H2,1-4H3,(H,41,44)
BIUJOHRIHRAMSX-UHFFFAOYSA-N
CC(N(C)C(=O)C(C)(C)NC(=O)C1=CC=C(C2=NOC(C2)(C2=CC(=CC(Cl)=C2)C(F)(F)F)C(F)(F)F)C2=C1C=CC=C2)C(F)(F)F
C30H25ClF9N3O3
null
null
2-[(4-{5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl}naphthalen-1-yl)formamido]-N,2-dimethyl-N-(1,1,1-trifluoropropan-2-yl)propanamide
null
null
null
InChI=1S/C22H21F2N5O4/c1-12-10-15(20-13(2)25-14(3)32-20)8-9-18(12)31-11-16-17(29-22(30)28(4)26-27-29)6-5-7-19(16)33-21(23)24/h5-10,21H,11H2,1-4H3
BIUJXQVVDMGECM-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=C2)C2=C(C)N=C(C)O2)C(OC(F)F)=CC=C1
C22H21F2N5O4
null
null
1-[3-(difluoromethoxy)-2-{[4-(2,4-dimethyl-1,3-oxazol-5-yl)-2-methylphenoxy]methyl}phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H13F3N2O3S2/c20-19(21,22)13-9-16(27-11-13)17-5-6-18(28-17)29(25,26)24-10-12-7-8-23-15-4-2-1-3-14(12)15/h1-9,11,24H,10H2
BIUKYAAXPXRDBU-UHFFFAOYSA-N
FC(F)(F)C1=COC(=C1)C1=CC=C(S1)[S](=O)(=O)NCC1=CC=NC2=C1C=CC=C2
C19H13F3N2O3S2
null
null
N-[(quinolin-4-yl)methyl]-5-[4-(trifluoromethyl)furan-2-yl]thiophene-2-sulfonamide
null
null
null
InChI=1S/C8H16O2/c1-4-5-6(2)8(10)7(3)9/h6,8,10H,4-5H2,1-3H3/t6-,8-/m0/s1
BIUQEUDHRROKJH-XPUUQOCRSA-N
CCC[C@H](C)[C@H](O)C(C)=O
C8H16O2
CCCC(C)C(C(=O)C)O
(3S,4S)-3-hydroxy-4-methylheptan-2-one
(3S,4S)-3-hydroxy-4-methylheptan-2-one
{"alternativeParents":["CHEMONTID:0002088","CHEMONTID:0002912","CHEMONTID:0001661","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001540","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000011","substituents":["Monosacch...
null
null
InChI=1S/2C7H7NO2S.2C7H9N.Ni.2H2O/c2*1-11-6-5(7(9)10)3-2-4-8-6;2*1-6-3-7(2)5-8-4-6;;;/h2*2-4H,1H3,(H,9,10);2*3-5H,1-2H3;;2*1H2/q;;;;+2;;/p-2
BIUUBSLPZAOKNK-UHFFFAOYSA-L
CSC1=C(C=CC=N1)C(=O)[O-][Ni++]([OH2])([OH2])([O-]C(=O)C1=C(SC)N=CC=C1)([N]1=CC(C)=CC(C)=C1)[N]1=CC(C)=CC(C)=C1 |c:4,6,18,22,24,30,33,39,42,t:2,27,36,(12.02,8.02,;13.63,7.09,;13.63,5.67,;12.29,4.9,;12.29,3.37,;13.63,2.6,;14.95,3.37,;14.95,4.9,;11.06,5.61,;11.06,7.03,;9.1,4.48,;6.64,5.89,;9.1,7.31,;6.64,3.06,;4.22,4.44,;...
C28H34N4NiO6S2
null
null
null
null
null
null
InChI=1S/C24H26ClFN2O6/c1-5-33-16-11-14(10-15(12-16)32-4)17-13-28(3)22(30)24(17,23(31)34-6-2)21(29)27-19-9-7-8-18(25)20(19)26/h7-12,17H,5-6,13H2,1-4H3,(H,27,29)
BIUYFEFDQIOFBZ-UHFFFAOYSA-N
CCOC(=O)C1(C(CN(C)C1=O)C1=CC(OCC)=CC(OC)=C1)C(=O)NC1=C(F)C(Cl)=CC=C1
C24H26ClFN2O6
null
null
ethyl 3-[(3-chloro-2-fluorophenyl)carbamoyl]-4-(3-ethoxy-5-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxylate
null
null
null
InChI=1S/2C18H42N4Si2.2In/c2*1-15(2,3)19-23(13)21(17(7,8)9)24(14,20-16(4,5)6)22(23)18(10,11)12;;/h2*1-14H3;;/q2*-2;2*+2
BIVDXQSDVIYFSC-UHFFFAOYSA-N
CC(C)(C)N1[Si]2(C)[N-](C(C)(C)C)[In++]3([N-](C(C)(C)C)[Si]1(C)[N]23C(C)(C)C)[In++]12[N-](C(C)(C)C)[Si]3(C)N(C(C)(C)C)[Si](C)([N-]1C(C)(C)C)[N]23C(C)(C)C
C36H84In2N8Si4
null
null
null
null
null
null
InChI=1S/C18H23ClN4O3/c1-5-26-15(24)11-12(2)21-17(25)18(3,4)23-10-8-14(22-23)16-13(19)7-6-9-20-16/h6-10,12H,5,11H2,1-4H3,(H,21,25)
BIVMRDFCLLHFBQ-UHFFFAOYSA-N
CCOC(=O)CC(C)NC(=O)C(C)(C)N1C=CC(=N1)C1=C(Cl)C=CC=N1
C18H23ClN4O3
null
null
ethyl 3-{2-[3-(3-chloropyridin-2-yl)-1H-pyrazol-1-yl]-2-methylpropanamido}butanoate
null
null
null
InChI=1S/C18H16BrF3N2O4S2/c1-3-24-14(9-28-18(20,21)22)23-8-12(17(24)25)15-16(30(26,27)4-2)11-7-10(19)5-6-13(11)29-15/h5-8H,3-4,9H2,1-2H3
BIVVQJCHVFUSJC-UHFFFAOYSA-N
CCN1C(COC(F)(F)F)=NC=C(C2=C(C3=CC(Br)=CC=C3S2)[S](=O)(=O)CC)C1=O
C18H16BrF3N2O4S2
null
null
5-[5-bromo-3-(ethanesulfonyl)-1-benzothiophen-2-yl]-3-ethyl-2-[(trifluoromethoxy)methyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C28H34ClN5O2S/c1-19(35)34-12-10-22(16-33-11-2-3-21(15-33)13-20-4-6-23(29)7-5-20)26(17-34)32-28(36)31-24-8-9-27-25(14-24)30-18-37-27/h4-9,14,18,21-22,26H,2-3,10-13,15-17H2,1H3,(H2,31,32,36)
BIVZPIDHRGGZIZ-UHFFFAOYSA-N
CC(=O)N1CCC(CN2CCCC(CC3=CC=C(Cl)C=C3)C2)C(C1)NC(=O)NC1=CC=C2SC=NC2=C1
C28H34ClN5O2S
null
null
1-[1-acetyl-4-({3-[(4-chlorophenyl)methyl]piperidin-1-yl}methyl)piperidin-3-yl]-3-(1,3-benzothiazol-5-yl)urea
null
null
null
InChI=1S/C22H21ClFN3O3S/c1-3-31(29)7-6-30-22(28)10-19(18-5-4-17(23)9-21(18)24)20(12-26)16-8-15(11-25)14(2)27-13-16/h4-5,8-9,13,19-20H,3,6-7,10H2,1-2H3/t19-,20-,31?/m0/s1
BIVZPJOCTYAOBS-XYITUZTBSA-N
CC[S](=O)CCOC(=O)C[C@H]([C@@H](C#N)C1=CN=C(C)C(=C1)C#N)C1=C(F)C=C(Cl)C=C1
C22H21ClFN3O3S
null
null
2-(ethanesulfinyl)ethyl (3R,4R)-3-(4-chloro-2-fluorophenyl)-4-cyano-4-(5-cyano-6-methylpyridin-3-yl)butanoate
null
null
null
InChI=1S/C12H8N4O/c1-17-12-10-5-3-2-4-9(10)11(15-16-12)8(6-13)7-14/h2-5,15H,1H3
BIVZWYGUQGGJGS-UHFFFAOYSA-N
COC1=NNC(=C(C#N)C#N)C2=CC=CC=C12
C12H8N4O
null
null
2-(4-methoxy-1,2-dihydrophthalazin-1-ylidene)propanedinitrile
null
null
null
InChI=1S/C22H21F3N2O/c1-2-3-4-7-16-11-12-19(20(23)14-16)21(27-28-18-9-5-10-18)22(24,25)17-8-6-13-26-15-17/h6,8,11-15,18H,2-3,5,9-10H2,1H3
BIWDTIFRUNGHBU-UHFFFAOYSA-N
CCCC#CC1=CC(F)=C(C=C1)C(=NOC1CCC1)C(F)(F)C1=CN=CC=C1
C22H21F3N2O
null
null
cyclobutoxy({2,2-difluoro-1-[2-fluoro-4-(pent-1-yn-1-yl)phenyl]-2-(pyridin-3-yl)ethylidene})amine
null
null
null
InChI=1S/C18H22N6O3S/c1-18(3-6-28-17(19)24-18)12-7-13(9-20-8-12)23-16(25)14-10-22-15(11-21-14)27-5-4-26-2/h7-11H,3-6H2,1-2H3,(H2,19,24)(H,23,25)/t18-/m0/s1
BIWIFSBAQMTWMP-SFHVURJKSA-N
C[C@]1(CCSC(=N1)N)C2=CC(=CN=C2)NC(=O)C3=CN=C(C=N3)OCCOC
C18H22N6O3S
CC1(CCSC(=N1)N)C2=CC(=CN=C2)NC(=O)C3=CN=C(C=N3)OCCOC
N-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]pyridin-3-yl]-5-(2-methoxyethoxy)pyrazine-2-carboxamide
N-{5-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]pyridin-3-yl}-5-(2-methoxyethoxy)pyrazine-2-carboxamide
{"intermediateNodes":["CHEMONTID:0002265"],"alternativeParents":["CHEMONTID:0004817","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0001347","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001232","CHEMONTID:0003633","CHEMONTID:0001167","CHEMONTID:0003152","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004...
{"us":5}
null
InChI=1S/C22H15ClF3N3O5S/c1-33-14-6-4-5-13(20(32)34-11-22(24,25)26)16(14)17-18(30)28-8-3-2-7-15(28)29(19(17)31)10-12-9-27-21(23)35-12/h2-9H,10-11H2,1H3
BIWWAXPKSRJCKJ-UHFFFAOYSA-N
COC1=CC=CC(C(=O)OCC(F)(F)F)=C1[C-]1C(=O)N2C=CC=CC2=[N+](CC2=CN=C(Cl)S2)C1=O
C22H15ClF3N3O5S
null
null
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-{2-methoxy-6-[(2,2,2-trifluoroethoxy)carbonyl]phenyl}-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C14H16ClN3O2/c1-19-13-6-7-14(20-13,8-18-10-16-9-17-18)11-2-4-12(15)5-3-11/h2-5,9-10,13H,6-8H2,1H3/t13-,14+/m1/s1
BIWXSUDOCIQEPN-KGLIPLIRSA-N
CO[C@H]1CC[C@@](CN2C=NC=N2)(O1)C1=CC=C(Cl)C=C1
C14H16ClN3O2
COC1CCC(CN2C=NC=N2)(O1)C1=CC=C(Cl)C=C1
null
1-{[(2R,5R)-2-(4-chlorophenyl)-5-methoxyoxolan-2-yl]methyl}-1H-1,2,4-triazole
null
null
null
InChI=1S/C6H11BrNO.BrH/c1-8(2,7)5-3-4-6-9;/h9H,5-6H2,1-2H3;1H/q+1;/p-1
BIWZFVKJFDZVKF-UHFFFAOYSA-M
[Br-].C[N+](C)(Br)CC#CCO
C6H11Br2NO
null
null
bromo(4-hydroxybut-2-yn-1-yl)dimethylazanium bromide
null
null
null
InChI=1S/C20H20N2O7/c1-26-12-17-21-10-16(20(25)29-15-7-8-28-18(23)9-15)19(24)22(17)11-13-3-5-14(27-2)6-4-13/h3-6,9-10H,7-8,11-12H2,1-2H3
BIWZGFHQMQDDLD-UHFFFAOYSA-N
COCC1=NC=C(C(=O)OC2=CC(=O)OCC2)C(=O)N1CC1=CC=C(OC)C=C1
C20H20N2O7
null
null
6-oxo-3,6-dihydro-2H-pyran-4-yl 2-(methoxymethyl)-1-[(4-methoxyphenyl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C22H17ClF6N2O4S/c1-4-31-19(32)16(17(18(23)30-31)35-20(33)34-10(2)3)15-12-6-5-7-13(21(24,25)26)11(12)8-9-14(15)36-22(27,28)29/h5-10H,4H2,1-3H3
BIXAKPIDBRLRTC-UHFFFAOYSA-N
CCN1N=C(Cl)C(OC(=O)OC(C)C)=C(C1=O)C1=C(SC(F)(F)F)C=CC2=C1C=CC=C2C(F)(F)F
C22H17ClF6N2O4S
null
null
3-chloro-1-ethyl-6-oxo-5-[5-(trifluoromethyl)-2-[(trifluoromethyl)sulfanyl]naphthalen-1-yl]-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C24H26N4O2/c1-15-12-23(24-25-14-19-20(27-24)6-5-7-21(19)28-30-4)26-22(16(15)2)13-17-8-10-18(29-3)11-9-17/h8-12,14H,5-7,13H2,1-4H3
BIXBBNDIFYUEQG-UHFFFAOYSA-N
CON=C1CCCC2=NC(=NC=C12)C1=CC(C)=C(C)C(CC2=CC=C(OC)C=C2)=N1
C24H26N4O2
null
null
N-methoxy-2-{6-[(4-methoxyphenyl)methyl]-4,5-dimethylpyridin-2-yl}-5,6,7,8-tetrahydroquinazolin-5-imine
null
null
null
InChI=1S/C17H16F6N2O2/c1-26-6-7-27-15-10-24-5-4-13(15)14(18)8-12-3-2-11(9-25-12)16(19,20)17(21,22)23/h2-5,9-10,14H,6-8H2,1H3
BIXGRMNOCHXOGK-UHFFFAOYSA-N
COCCOC1=CN=CC=C1C(F)CC1=CC=C(C=N1)C(F)(F)C(F)(F)F
C17H16F6N2O2
null
null
4-{1-fluoro-2-[5-(1,1,2,2,2-pentafluoroethyl)pyridin-2-yl]ethyl}-3-(2-methoxyethoxy)pyridine
null
null
null
InChI=1S/C47H33N3/c1-47(2)39-25-12-11-21-38(39)43-34(22-14-26-40(43)47)35-23-13-24-36-37-28-27-30-15-9-10-20-33(30)44(37)50(45(35)36)46-48-41(31-16-5-3-6-17-31)29-42(49-46)32-18-7-4-8-19-32/h3-29H,1-2H3
BIXGSYGNCDXLEX-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=C(C=CC=C12)C1=C2N(C3=C4C=CC=CC4=CC=C3C2=CC=C1)C1=NC(=CC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
C47H33N3
null
null
2-[10-(9,9-dimethyl-9H-fluoren-4-yl)-11H-benzo[a]carbazol-11-yl]-4,6-diphenylpyrimidine
null
null
null
InChI=1S/C15H26NO.ClH/c1-3-4-5-6-7-8-13-17-14-16-11-9-15(2)10-12-16;/h9-12H,3-8,13-14H2,1-2H3;1H/q+1;/p-1
BIXJXLBNPOQOEQ-UHFFFAOYSA-M
[Cl-].CCCCCCCCOC[N+]1=CC=C(C)C=C1
C15H26ClNO
null
null
4-methyl-1-[(octyloxy)methyl]pyridin-1-ium chloride
null
null
null
InChI=1S/C20H23F2NO3S/c1-5-27(24,25)17-12-23-11-16(22)18(17)20(8-9-26-20)14-7-6-13(10-15(14)21)19(2,3)4/h6-7,10-12H,5,8-9H2,1-4H3
BIXMMNCATOVOHP-UHFFFAOYSA-N
CC[S](=O)(=O)C1=CN=CC(F)=C1C1(CCO1)C1=C(F)C=C(C=C1)C(C)(C)C
C20H23F2NO3S
null
null
4-[2-(4-tert-butyl-2-fluorophenyl)oxetan-2-yl]-3-(ethanesulfonyl)-5-fluoropyridine
null
null
null