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chemical-structure

Dataset card Data Studio Files
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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/C24H24ClFN4O3S/c1-13(2)15-7-6-8-20(30-24(31)29(4)27-28-30)17(15)11-32-21-10-19(26)16(9-14(21)3)22-23(34-5)18(25)12-33-22/h6-10,12-13H,11H2,1-5H3
BREPJBGDRRNKHD-UHFFFAOYSA-N
CSC1=C(OC=C1Cl)C1=CC(C)=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C=C1F
C24H24ClFN4O3S
null
null
1-[2-({4-[4-chloro-3-(methylsulfanyl)furan-2-yl]-5-fluoro-2-methylphenoxy}methyl)-3-(propan-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H14ClF4NO2S/c1-9(2)25(23,24)14-8-22-6-5-11(14)15(18)10-3-4-12(13(17)7-10)16(19,20)21/h3-9,15H,1-2H3
BREYPFIDOKULBC-UHFFFAOYSA-N
CC(C)[S](=O)(=O)C1=CN=CC=C1C(F)C1=CC(Cl)=C(C=C1)C(F)(F)F
C16H14ClF4NO2S
null
null
4-{[3-chloro-4-(trifluoromethyl)phenyl](fluoro)methyl}-3-(propane-2-sulfonyl)pyridine
null
null
null
InChI=1S/C20H15Cl3F6N6O/c1-8-12(17(23)33(2)30-8)18(36)34(10-4-5-10)7-9-3-6-11(19(24,25)26)14(13(9)20(27,28)29)35-31-15(21)16(22)32-35/h3,6,10H,4-5,7H2,1-2H3
BREZIVQTUKLSDN-UHFFFAOYSA-N
CN1N=C(C)C(C(=O)N(CC2=CC=C(C(N3N=C(Cl)C(Cl)=N3)=C2C(F)(F)F)C(F)(F)F)C2CC2)=C1Cl
C20H15Cl3F6N6O
null
null
5-chloro-N-cyclopropyl-N-{[3-(4,5-dichloro-2H-1,2,3-triazol-2-yl)-2,4-bis(trifluoromethyl)phenyl]methyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C51H77N13O18/c1-25(2)17-35(51(81)82)61-46(76)36(23-65)62-45(75)33(20-38(68)69)57-44(74)32(19-29-22-54-24-55-29)58-47(77)37-14-10-16-64(37)50(80)34(21-39(70)71)60-49(79)41(27(4)67)63-42(72)30(13-8-9-15-52)56-43(73)31(18-28-11-6-5-7-12-28)59-48(78)40(53)26(3)66/h5-7,11-12,22,24-27,30-37,40-41,65-67H,8-10,13-21,2...
BRFCHYHIBYSNGO-WJBOKMOASA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(O)=O
C51H77N13O18
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-phenylpropanamido]hexanamido]-3-hydroxybutanamido]-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C19H17BrN2O2S/c1-12-21-19(18(25-12)16(23)10-11-22(2)3)24-17-9-8-15(20)13-6-4-5-7-14(13)17/h4-11H,1-3H3/b11-10+
BRFIEHNHCFGUBM-ZHACJKMWSA-N
null
C19H17BrN2O2S
null
(E)-1-[4-(4-bromonaphthalen-1-yl)oxy-2-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one
(2E)-1-{4-[(4-bromonaphthalen-1-yl)oxy]-2-methyl-1,3-thiazol-5-yl}-3-(dimethylamino)prop-2-en-1-one
null
null
null
InChI=1S/C17H32N2/c18-15-7-3-13(4-8-15)17(11-1-2-12-17)14-5-9-16(19)10-6-14/h13-16H,1-12,18-19H2
BRFJNKGWDYZIED-UHFFFAOYSA-N
NC1CCC(CC1)C1(CCCC1)C1CCC(N)CC1
C17H32N2
null
null
4-[1-(4-aminocyclohexyl)cyclopentyl]cyclohexan-1-amine
null
null
null
InChI=1S/C23H20N2O5S/c1-30-23(27)20-13-6-5-12-19(20)21(26)15-16-24-25-31(28,29)22-14-8-7-11-18(22)17-9-3-2-4-10-17/h2-16,24-25H,1H3/b16-15+
BRFMYHHCZRDYEQ-FOCLMDBBSA-N
COC(=O)C1=C(C=CC=C1)C(=O)\C=C\NN[S](=O)(=O)C1=C(C=CC=C1)C1=CC=CC=C1
C23H20N2O5S
null
null
methyl 2-[(2E)-3-({[1,1'-biphenyl]-2-yl}hydrazinesulfonyl)prop-2-enoyl]benzoate
null
null
null
InChI=1S/C20H20ClF4N3O7/c1-3-33-7-10(2)8-34-17(30)9-35-18(31)11-4-14(13(22)5-12(11)21)27-16(29)6-15(20(23,24)25)28(26)19(27)32/h4-6,10H,3,7-9,26H2,1-2H3
BRFSOUPBXVCTLN-UHFFFAOYSA-N
CCOCC(C)COC(=O)COC(=O)C1=C(Cl)C=C(F)C(=C1)N1C(=O)C=C(N(N)C1=O)C(F)(F)F
C20H20ClF4N3O7
null
null
3-ethoxy-2-methylpropyl 2-{5-[3-amino-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-chloro-4-fluorobenzoyloxy}acetate
null
null
null
InChI=1S/C13H8BrIN4O4S/c1-24(20,21)7-4-16-13(17-5-7)23-9-2-3-10(15)18-11(9)8-6-22-19-12(8)14/h2-6H,1H3
BRFVORCSBQPKDN-UHFFFAOYSA-N
C[S](=O)(=O)C1=CN=C(OC2=C(N=C(I)C=C2)C2=CON=C2Br)N=C1
C13H8BrIN4O4S
null
null
2-{[2-(3-bromo-1,2-oxazol-4-yl)-6-iodopyridin-3-yl]oxy}-5-methanesulfonylpyrimidine
null
null
null
InChI=1S/C35H41N5O2/c41-34-31-9-6-10-32-33(31)28(23-38-34)19-22-40(32)24-25-11-15-29(16-12-25)36-20-4-5-21-37-35(42)39-30-17-13-27(14-18-30)26-7-2-1-3-8-26/h1-3,6-10,13-14,17-18,23,25,29,36H,4-5,11-12,15-16,19-22,24H2,(H,38,41)(H2,37,39,42)
BRFWPSLOSFBOID-UHFFFAOYSA-N
O=C(NCCCCNC1CCC(CN2CCC3=CNC(=O)C4=CC=CC2=C34)CC1)NC1=CC=C(C=C1)C1=CC=CC=C1
C35H41N5O2
null
null
1-{[1,1'-biphenyl]-4-yl}-3-(4-{[4-({8-oxo-2,7-diazatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,9,11-tetraen-2-yl}methyl)cyclohexyl]amino}butyl)urea
null
null
null
InChI=1S/C20H15BrN4O2/c21-14-7-5-13(6-8-14)11-25-12-15(23-24-25)10-22-18-9-19(26)16-3-1-2-4-17(16)20(18)27/h1-9,12,22H,10-11H2
BRFZXAMOTCVSSY-UHFFFAOYSA-N
BrC1=CC=C(CN2C=C(CNC3=CC(=O)C4=CC=CC=C4C3=O)N=N2)C=C1
C20H15BrN4O2
null
null
2-[({1-[(4-bromophenyl)methyl]-1H-1,2,3-triazol-4-yl}methyl)amino]-1,4-dihydronaphthalene-1,4-dione
null
null
null
InChI=1S/C19H22N6O3/c1-4-5-9-21-17(26)16-14(20)12-8-6-7-11(15(12)24-25-16)13-10-22-19(28-3)23-18(13)27-2/h6-8,10H,4-5,9H2,1-3H3,(H2,20,24)(H,21,26)
BRGAPYGSMFLISV-UHFFFAOYSA-N
CCCCNC(=O)C1=C(N)C2=C(N=N1)C(=CC=C2)C1=CN=C(OC)N=C1OC
C19H22N6O3
CCCCNC(=O)C1=C(C2=C(C(=CC=C2)C3=CN=C(N=C3OC)OC)N=N1)N
4-amino-N-butyl-8-(2,4-dimethoxypyrimidin-5-yl)cinnoline-3-carboxamide
4-amino-N-butyl-8-(2,4-dimethoxypyrimidin-5-yl)cinnoline-3-carboxamide
{"alternativeParents":["CHEMONTID:0000206","CHEMONTID:0004817","CHEMONTID:0001924","CHEMONTID:0000128","CHEMONTID:0002448","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002308","...
{"ca":2,"ep":3,"jp":5,"us":9,"wo":2}
null
InChI=1S/C13H12N2O2S/c1-16-9-4-5-11-12(7-9)18-13(15-11)14-8-10-3-2-6-17-10/h2-7H,8H2,1H3,(H,14,15)
BRGAQNKJVBYFFM-UHFFFAOYSA-N
COC1=CC2=C(C=C1)N=C(S2)NCC3=CC=CO3
C13H12N2O2S
COC1=CC2=C(C=C1)N=C(S2)NCC3=CC=CO3
N-(furan-2-ylmethyl)-6-methoxy-1,3-benzothiazol-2-amine
N-[(furan-2-yl)methyl]-6-methoxy-1,3-benzothiazol-2-amine
{"alternativeParents":["CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0004003","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0004150","CHEMONTID:0002449"],"directParent":"CHEMONTID:0000311","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C23H21F2N5O4/c1-12-9-15(20-21(25)34-22(26-20)32-3)17(24)10-19(12)33-11-16-14(13-7-8-13)5-4-6-18(16)30-23(31)29(2)27-28-30/h4-6,9-10,13H,7-8,11H2,1-3H3
BRGBNKUCZTUAHK-UHFFFAOYSA-N
COC1=NC(=C(F)O1)C1=CC(C)=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1F
C23H21F2N5O4
null
null
1-(3-cyclopropyl-2-{[5-fluoro-4-(5-fluoro-2-methoxy-1,3-oxazol-4-yl)-2-methylphenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H13NO2S/c1-12-7-18(20)21-17-9-15(5-6-16(12)17)22-11-14-4-2-3-13(8-14)10-19/h2-9H,11H2,1H3
BRGDIDXEWVGUSB-UHFFFAOYSA-N
CC1=CC(=O)OC2=C1C=CC(=C2)SCC3=CC(=CC=C3)C#N
C18H13NO2S
CC1=CC(=O)OC2=C1C=CC(=C2)SCC3=CC(=CC=C3)C#N
3-[(4-methyl-2-oxochromen-7-yl)sulfanylmethyl]benzonitrile
3-{[(4-methyl-2-oxo-2H-chromen-7-yl)sulfanyl]methyl}benzonitrile
{"alternativeParents":["CHEMONTID:0003410","CHEMONTID:0002359","CHEMONTID:0001530","CHEMONTID:0000481","CHEMONTID:0003863","CHEMONTID:0004144","CHEMONTID:0000050","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000145","...
null
null
InChI=1S/C13H16O3/c1-9-7-10(5-6-11(9)8-14)12(15)16-13(2,3)4/h5-8H,1-4H3
BRGDJKUOZRRSMM-UHFFFAOYSA-N
CC1=C(C=O)C=CC(=C1)C(=O)OC(C)(C)C
C13H16O3
CC1=C(C=CC(=C1)C(=O)OC(C)(C)C)C=O
tert-butyl 4-formyl-3-methylbenzoate
tert-butyl 4-formyl-3-methylbenzoate
{"alternativeparents":["CHEMONTID:0000321","CHEMONTID:0001345","CHEMONTID:0001091","CHEMONTID:0001238","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0001350","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homomonocyclic compounds","su...
{"ca":1,"cn":2,"ep":2,"in":1,"us":2,"wo":1}
null
InChI=1S/C19H15F10N5O3S/c1-3-38(36,37)15-14(32-13-4-9(17(22,23)24)6-31-34(13)15)10-7-33(2)12(5-11(10)35)30-8-16(20,21)18(25,26)19(27,28)29/h4-7,30H,3,8H2,1-2H3
BRGDNSLMYWRAIJ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=NN12)C(F)(F)F)C1=CN(C)C(NCC(F)(F)C(F)(F)C(F)(F)F)=CC1=O
C19H15F10N5O3S
null
null
5-[3-(ethanesulfonyl)-7-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-2-[(2,2,3,3,4,4,4-heptafluorobutyl)amino]-1-methyl-1,4-dihydropyridin-4-one
null
null
null
InChI=1S/C18H25N/c1-16-12-11-14-18(2,3)17(16)13-9-7-5-4-6-8-10-15-19/h4-10,13,15,19H,11-12,14H2,1-3H3/p+1/b6-4-,7-5+,10-8+,13-9+,19-15?
BRGGQFUZCOBIJV-XXDBEJHKSA-O
[H+].CC1=C(\C=C\C=C\C=C/C=C/C=N)C(C)(C)CCC1
C18H26N
null
null
hydrogen (2E,4Z,6E,8E)-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-imine
null
null
null
InChI=1S/C20H14Cl2F3N5O2S/c1-30(17(31)16-3-2-6-33-16)28-18-26-5-4-14(27-18)15-10-19(32-29-15,20(23,24)25)11-7-12(21)9-13(22)8-11/h2-9H,10H2,1H3,(H,26,27,28)
BRGJLDXUTKOEQZ-UHFFFAOYSA-N
CN(N=C1NC(=CC=N1)C1=NOC(C1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)C(=O)C1=CC=CS1
C20H14Cl2F3N5O2S
null
null
N'-{6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,2-dihydropyrimidin-2-ylidene}-N-methylthiophene-2-carbohydrazide
null
null
null
InChI=1S/C25H19FN6O4S/c1-36-17-11-9-16(10-12-17)32-23(22-19(26)6-4-7-20(22)31-32)25(33)30-15-13-28-24(29-14-15)18-5-2-3-8-21(18)37(27,34)35/h2-14H,1H3,(H,30,33)(H2,27,34,35)
BRGQOXAWDFUHJM-UHFFFAOYSA-N
COC1=CC=C(C=C1)N1N=C2C=CC=C(F)C2=C1C(=O)NC1=CN=C(N=C1)C1=C(C=CC=C1)[S](N)(=O)=O
C25H19FN6O4S
null
null
4-fluoro-2-(4-methoxyphenyl)-N-[2-(2-sulfamoylphenyl)pyrimidin-5-yl]-2H-indazole-3-carboxamide
null
null
null
InChI=1S/C82H91Cl2N9O26/c1-35-72(102)81(3,86)31-58(112-35)117-69-41-16-21-53(48(84)25-41)115-55-27-42-26-54(70(55)119-80-71(68(101)67(100)56(34-94)116-80)118-59-32-82(4,87)73(103)36(2)113-59)114-52-20-15-40(24-47(52)83)66(99)64(88-33-38-12-17-44(18-13-38)111-22-8-11-37-9-6-5-7-10-37)77(107)89-49(30-57(85)98)74(104)90-6...
BRGQSVWNTQWJKR-VCDIDYFDSA-N
[H][C@]12NC(=O)[C@]([H])(NC(=O)[C@]3([H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NCC4=CC=C(OCCCC5=CC=CC=C5)C=C4)[C@H](O)C4=CC=C(OC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6C[C@](C)(N)[C@@H](O)[C@H](C)O6)C(OC6=CC=C(C=C6Cl)[C@H]1O[C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)=CC3=C5)C(Cl)=C4)C1=CC=C(O)C(=C1)C1=C(O)C=C(O)C=C1[C@...
C82H91Cl2N9O26
[H]C12NC(=O)C([H])(NC(=O)C3([H])NC(=O)C(CC(N)=O)NC(=O)C(NCC4=CC=C(OCCCC5=CC=CC=C5)C=C4)C(O)C4=CC=C(OC5=C(OC6OC(CO)C(O)C(O)C6OC6CC(C)(N)C(O)C(C)O6)C(OC6=CC=C(C=C6Cl)C1OC1CC(C)(N)C(O)C(C)O1)=CC3=C5)C(Cl)=C4)C1=CC=C(O)C(=C1)C1=C(O)C=C(O)C=C1C(NC2=O)C(O)=O
null
(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-47,49-dichloro-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-19-({[4-(...
null
null
null
InChI=1S/C33H36F2N4O4S/c1-32(2,3)43-31(41)38-23-6-4-13-39(18-23)30(40)28-16-24(20-7-8-22(17-36)25(34)14-20)29(44-28)21-9-10-27(26(35)15-21)37-19-33(42)11-5-12-33/h7-10,14-16,23,37,42H,4-6,11-13,18-19H2,1-3H3,(H,38,41)/t23-/m1/s1
BRGSAMNDHQTQDD-HSZRJFAPSA-N
CC(C)(C)OC(=O)N[C@@H]1CCCN(C1)C(=O)C2=CC(=C(S2)C3=CC(=C(C=C3)NCC4(CCC4)O)F)C5=CC(=C(C=C5)C#N)F
C33H36F2N4O4S
CC(C)(C)OC(=O)NC1CCCN(C1)C(=O)C2=CC(=C(S2)C3=CC(=C(C=C3)NCC4(CCC4)O)F)C5=CC(=C(C=C5)C#N)F
tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-[3-fluoro-4-[(1-hydroxycyclobutyl)methylamino]phenyl]thiophene-2-carbonyl]piperidin-3-yl]carbamate
tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-{[(1-hydroxycyclobutyl)methyl]amino}phenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
null
null
null
InChI=1S/C20H23ClN6O/c1-12(2)27-11-23-19(26-27)16-8-7-15(25-14(16)4)10-13(3)24-20(28)18-17(21)6-5-9-22-18/h5-9,11-13H,10H2,1-4H3,(H,24,28)
BRGSDKNWJMGFIA-UHFFFAOYSA-N
CC(CC1=NC(C)=C(C=C1)C1=NN(C=N1)C(C)C)NC(=O)C1=C(Cl)C=CC=N1
C20H23ClN6O
null
null
3-chloro-N-(1-{6-methyl-5-[1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]pyridin-2-yl}propan-2-yl)pyridine-2-carboxamide
null
null
null
InChI=1S/C19H15F4N7O3S2/c1-2-35(31,32)17-15(12-5-6-14(29-28-12)33-8-19(22,23)18(20)21)27-16(34-17)13-4-3-11(7-25-13)30-10-24-9-26-30/h3-7,9-10,18H,2,8H2,1H3
BRGYDJIBUDUECD-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(S1)C1=CC=C(C=N1)N1C=NC=N1)C1=CC=C(OCC(F)(F)C(F)F)N=N1
C19H15F4N7O3S2
null
null
3-[5-(ethanesulfonyl)-2-[5-(1H-1,2,4-triazol-1-yl)pyridin-2-yl]-1,3-thiazol-4-yl]-6-(2,2,3,3-tetrafluoropropoxy)pyridazine
null
null
null
InChI=1S/C14H15N.C12H14O5.K/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-3-17-9-6-8(5-4-7(9)2)10(11(13)14)12(15)16;/h1-10,15H,11-12H2;4-6,10H,3H2,1-2H3,(H,13,14)(H,15,16);
BRGYJRWYOSWICY-UHFFFAOYSA-N
[K].C(NCC1=CC=CC=C1)C1=CC=CC=C1.CCOC1=C(C)C=CC(=C1)C(C(O)=O)C(O)=O
C26H29KNO5
null
null
2-(3-ethoxy-4-methylphenyl)propanedioic acid dibenzylamine potassium
null
null
null
InChI=1S/C23H24ClF4N3O4S/c1-29(13-4-3-7-35-11-13)21(33)20(12-5-6-12)36-17-9-16(15(25)8-14(17)24)31-19(32)10-18(23(26,27)28)30(2)22(31)34/h8-10,12-13,20H,3-7,11H2,1-2H3
BRHAJUSERMQFDI-UHFFFAOYSA-N
CN(C1CCCOC1)C(=O)C(SC1=C(Cl)C=C(F)C(=C1)N1C(=O)C=C(N(C)C1=O)C(F)(F)F)C1CC1
C23H24ClF4N3O4S
null
null
2-({2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenyl}sulfanyl)-2-cyclopropyl-N-methyl-N-(oxan-3-yl)acetamide
null
null
null
InChI=1S/C20H18N2/c1-14-11-15(17-7-3-5-9-19(17)21-14)12-16-13-22(2)20-10-6-4-8-18(16)20/h3-11,13H,12H2,1-2H3
BRHAWROICHSHJE-UHFFFAOYSA-N
CN1C=C(CC2=CC(C)=NC3=C2C=CC=C3)C2=CC=CC=C12
C20H18N2
null
null
2-methyl-4-[(1-methyl-1H-indol-3-yl)methyl]quinoline
null
null
null
InChI=1S/C23H21F4N5O5S/c1-3-29-38(34,35)21-19(16-6-7-18(31(2)20(16)33)36-13-23(26,27)22(24)25)30-17-11-14(8-10-32(17)21)37-15-5-4-9-28-12-15/h4-12,22,29H,3,13H2,1-2H3
BRHBXMJXPSBARW-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=C(N=C2C=C(OC3=CN=CC=C3)C=CN12)C1=CC=C(OCC(F)(F)C(F)F)N(C)C1=O
C23H21F4N5O5S
null
null
N-ethyl-2-[1-methyl-2-oxo-6-(2,2,3,3-tetrafluoropropoxy)-1,2-dihydropyridin-3-yl]-7-(pyridin-3-yloxy)imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C21H34O5/c1-18(2,3)23-25-20(7,8)16-13-11-15(12-14-16)17(22)21(9,10)26-24-19(4,5)6/h11-14H,1-10H3
BRHJNLZSHQLWFZ-UHFFFAOYSA-N
CC(C)(C)OOC(C)(C)C1=CC=C(C=C1)C(=O)C(C)(C)OOC(C)(C)C
C21H34O5
CC(C)(C)OOC(C)(C)C1=CC=C(C=C1)C(=O)C(C)(C)OOC(C)(C)C
2-tert-butylperoxy-1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-methylpropan-1-one
2-(tert-butylperoxy)-1-{4-[2-(tert-butylperoxy)propan-2-yl]phenyl}-2-methylpropan-1-one
null
{"jp":1}
null
InChI=1S/C20H18FN7O2/c21-12-6-14(20(30)23-8-12)16-2-1-5-27(16)19-4-3-18-22-9-17(28(18)26-19)15-7-13(10-29)24-11-25-15/h3-4,6-9,11,16,29H,1-2,5,10H2,(H,23,30)/t16-/m1/s1
BRHJTWDYZIYTQD-MRXNPFEDSA-N
C1C[C@@H](N(C1)C2=NN3C(=NC=C3C4=NC=NC(=C4)CO)C=C2)C5=CC(=CNC5=O)F
C20H18FN7O2
C1CC(N(C1)C2=NN3C(=NC=C3C4=NC=NC(=C4)CO)C=C2)C5=CC(=CNC5=O)F
5-fluoro-3-[(2R)-1-[3-[6-(hydroxymethyl)pyrimidin-4-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-1H-pyridin-2-one
5-fluoro-3-[(2R)-1-{3-[6-(hydroxymethyl)pyrimidin-4-yl]imidazo[1,2-b]pyridazin-6-yl}pyrrolidin-2-yl]-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C25H27N7O2.ClH/c1-34-21-9-7-19(8-10-21)22-11-14-26-24-28-23(30-32(22)24)29-25(33)27-20-12-15-31(16-13-20)17-18-5-3-2-4-6-18;/h2-11,14,20H,12-13,15-17H2,1H3,(H2,27,29,30,33);1H
BRHKVOMDCVEAGY-UHFFFAOYSA-N
Cl.COC1=CC=C(C=C1)C1=CC=NC2=NC(NC(=O)NC3CCN(CC4=CC=CC=C4)CC3)=NN12
C25H28ClN7O2
null
null
1-(1-benzylpiperidin-4-yl)-3-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]urea hydrochloride
null
null
null
InChI=1S/C38H22N6O/c39-23-24-18-20-25(21-19-24)30-22-31(41-35(40-30)26-10-3-1-4-11-26)38-43-36(27-12-5-2-6-13-27)42-37(44-38)29-15-9-17-33-34(29)28-14-7-8-16-32(28)45-33/h1-22H
BRHMIWYQIBWLEX-UHFFFAOYSA-N
N#CC1=CC=C(C=C1)C1=CC(=NC(=N1)C1=CC=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=C2C(OC3=CC=CC=C23)=CC=C1
C38H22N6O
null
null
4-[6-(4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}-6-phenyl-1,3,5-triazin-2-yl)-2-phenylpyrimidin-4-yl]benzonitrile
null
null
null
InChI=1S/C44H66N14O14S/c1-20(52-41(69)31-11-7-15-58(31)42(70)25(45)16-23-18-50-26-9-5-4-8-24(23)26)35(63)53-27(10-6-14-49-44(47)48)38(66)56-30(19-73)40(68)55-29(17-33(61)62)39(67)54-28(12-13-32(46)60)37(65)51-21(2)36(64)57-34(22(3)59)43(71)72/h4-5,8-9,18,20-22,25,27-31,34,50,59,73H,6-7,10-17,19,45H2,1-3H3,(H2,46,60)(H,...
BRHXRUVWMFUYME-DSCZAQNCSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(O)=O
C44H66N14O14S
null
null
(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]formamido}propanamido]-5-carbamimidamidopentanamido]-3-sulfanylpropanamido]-3-carboxypropanamido]-4-carbamoylbutanamido]propanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C40H51FN2O5/c1-6-10-31(11-7-2)43(32-15-18-35(41)27(9-4)24-32)39(44)26(5)42-25-34(29-14-19-36-30(23-29)20-22-48-36)37(40(45)46)38(42)28-12-16-33(17-13-28)47-21-8-3/h12-19,23-24,26,31,34,37-38H,6-11,20-22,25H2,1-5H3,(H,45,46)/t26?,34-,37-,38+/m1/s1
BRHYVBWYKWTFBY-DFGVLYDYSA-N
CCCOC1=CC=C(C=C1)[C@H]1[C@@H]([C@H](CN1C(C)C(=O)N(C(CCC)CCC)C1=CC(CC)=C(F)C=C1)C1=CC=C2OCCC2=C1)C(O)=O
C40H51FN2O5
null
null
(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-{1-[(3-ethyl-4-fluorophenyl)(heptan-4-yl)carbamoyl]ethyl}-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C30H29FN2O5S/c31-23-9-5-4-8-21(23)29-32-17-22(30(36)33(29)13-12-24-37-14-15-38-24)27(35)25-26(34)18-10-11-19(16-18)28(25)39-20-6-2-1-3-7-20/h1-9,17-19,24,28,34H,10-16H2
BRIABENKPSSUPK-UHFFFAOYSA-N
OC1=C(C(SC2=CC=CC=C2)C2CCC1C2)C(=O)C1=CN=C(N(CCC2OCCO2)C1=O)C1=C(F)C=CC=C1
C30H29FN2O5S
OC1=C(C(SC2=CC=CC=C2)C2CCC1C2)C(=O)C1=CN=C(N(CCC2OCCO2)C1=O)C1=C(F)C=CC=C1
null
3-[2-(1,3-dioxolan-2-yl)ethyl]-2-(2-fluorophenyl)-5-[2-hydroxy-4-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C26H30F3NO4/c1-3-21-16(2)30-22(23(18-8-9-18)24(21)33-25(31)19-10-11-19)5-4-14-32-15-17-6-12-20(13-7-17)34-26(27,28)29/h6-7,12-13,18-19H,3-5,8-11,14-15H2,1-2H3
BRIAZAMLJPYSBG-UHFFFAOYSA-N
CCC1=C(OC(=O)C2CC2)C(C2CC2)=C(CCCOCC2=CC=C(OC(F)(F)F)C=C2)N=C1C
C26H30F3NO4
CCC1=C(OC(=O)C2CC2)C(C2CC2)=C(CCCOCC2=CC=C(OC(F)(F)F)C=C2)N=C1C
null
3-cyclopropyl-5-ethyl-6-methyl-2-(3-{[4-(trifluoromethoxy)phenyl]methoxy}propyl)pyridin-4-yl cyclopropanecarboxylate
null
null
null
InChI=1S/C19H21Cl2FN4O/c1-4-19(2,3)18-23-14-10(20)9-11(22)12(15(14)24-18)13-16(21)25-7-5-6-8-26(25)17(13)27/h9H,4-8H2,1-3H3,(H,23,24)
BRICNPBFYSOHLC-UHFFFAOYSA-N
CCC(C)(C)C1=NC2=C(Cl)C=C(F)C(=C2N1)C1=C(Cl)N2CCCCN2C1=O
C19H21Cl2FN4O
null
null
3-chloro-2-[4-chloro-6-fluoro-2-(2-methylbutan-2-yl)-1H-1,3-benzodiazol-7-yl]-1H,5H,6H,7H,8H-pyrazolo[1,2-a]pyridazin-1-one
null
null
null
InChI=1S/C56H39NS/c1-56(51-23-10-8-20-48(51)49-21-9-11-24-52(49)56)43-18-12-19-45(36-43)57(44-32-30-41(31-33-44)40-28-26-39(27-29-40)38-14-4-2-5-15-38)46-34-35-53-50(37-46)55-47(22-13-25-54(55)58-53)42-16-6-3-7-17-42/h2-37H,1H3
BRIGAHLOYVNKOL-UHFFFAOYSA-N
CC1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC(=CC=C1)N(C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C2SC3=CC=CC(=C3C2=C1)C1=CC=CC=C1
C56H39NS
null
null
N-(4-{[1,1'-biphenyl]-4-yl}phenyl)-N-[3-(9-methyl-9H-fluoren-9-yl)phenyl]-13-phenyl-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
null
null
InChI=1S/C20H16F5N7O4S/c1-2-37(35,36)17-15(27-13-8-6-12(28-31(13)17)16(33)26-11-4-5-11)32-18(34)30-9-10(3-7-14(30)29-32)19(21,22)20(23,24)25/h3,6-9,11H,2,4-5H2,1H3,(H,26,33)
BRIHXZPJOZNIPR-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=NN12)C(=O)NC1CC1)N1N=C2C=CC(=CN2C1=O)C(F)(F)C(F)(F)F
C20H16F5N7O4S
null
null
N-cyclopropyl-3-(ethanesulfonyl)-2-[3-oxo-6-(1,1,2,2,2-pentafluoroethyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl]imidazo[1,2-b]pyridazine-6-carboxamide
null
null
null
InChI=1S/C33H32N6O2/c1-3-9-23(10-4-1)31-34-19-25-13-7-15-27(29(25)36-31)38-40-21-33(17-18-33)22-41-39-28-16-8-14-26-20-35-32(37-30(26)28)24-11-5-2-6-12-24/h1-6,9-12,19-20H,7-8,13-18,21-22H2/b38-27+,39-28+
BRIIFEOYUFJYJC-HEAOMOGJSA-N
C1C/C(=N\OCC2(CC2)CO/N=C\3/C4=NC(=NC=C4CCC3)C5=CC=CC=C5)/C6=NC(=NC=C6C1)C7=CC=CC=C7
C33H32N6O2
C1CC2=CN=C(N=C2C(=NOCC3(CC3)CON=C4CCCC5=CN=C(N=C54)C6=CC=CC=C6)C1)C7=CC=CC=C7
(E)-2-phenyl-N-[[1-[[(E)-(2-phenyl-6,7-dihydro-5H-quinazolin-8-ylidene)amino]oxymethyl]cyclopropyl]methoxy]-6,7-dihydro-5H-quinazolin-8-imine
(8E)-2-phenyl-N-({1-[({[(8E)-2-phenyl-5,6,7,8-tetrahydroquinazolin-8-ylidene]amino}oxy)methyl]cyclopropyl}methoxy)-5,6,7,8-tetrahydroquinazolin-8-imine
{"alternativeParents":["CHEMONTID:0000075","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000485","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","subclass...
{"wo":1}
null
InChI=1S/C61H49N/c1-59(2)51-27-17-29-53-57(51)58-54(60(59,3)4)38-47(39-55(58)61(53)50-26-15-14-24-49(50)56-48(25-16-28-52(56)61)44-22-12-7-13-23-44)62(45-34-30-42(31-35-45)40-18-8-5-9-19-40)46-36-32-43(33-37-46)41-20-10-6-11-21-41/h5-32,34-39,43H,33H2,1-4H3
BRIJVFWOTUTXNE-UHFFFAOYSA-N
CC1(C)C2=C3C(=CC=C2)C2(C4=CC=CC=C4C4=C(C=CC=C24)C2=CC=CC=C2)C2=CC(=CC(=C32)C1(C)C)N(C1=CCC(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C61H49N
null
null
N-{[1,1'-biphenyl]-4-yl}-6',6',7',7'-tetramethyl-4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)spiro[fluorene-9,15'-tetracyclo[10.2.1.0⁵,¹⁴.0⁸,¹³]pentadecane]-1',3',5'(14'),8'(13'),9',11'-hexaen-3'-amine
null
null
null
InChI=1S/C13H11ClF2N6O/c14-10-2-1-9(5-11(10)23-12(15)16)22-7-8(19-20-22)6-21-4-3-18-13(21)17/h1-5,7,12H,6H2,(H2,17,18)
BRINTJVXMVTOJY-UHFFFAOYSA-N
C1=CC(=C(C=C1N2C=C(N=N2)CN3C=CN=C3N)OC(F)F)Cl
C13H11ClF2N6O
C1=CC(=C(C=C1N2C=C(N=N2)CN3C=CN=C3N)OC(F)F)Cl
1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]imidazol-2-amine
1-({1-[4-chloro-3-(difluoromethoxy)phenyl]-1H-1,2,3-triazol-4-yl}methyl)-1H-imidazol-2-amine
null
{"wo":1}
null
InChI=1S/C17H17BrN6O2S2/c1-17(2,16-21-13(23-27-16)6-8-28(3,25)26)24-10-11(9-19)14(22-24)15-12(18)5-4-7-20-15/h4-5,7,10H,6,8H2,1-3H3
BRIPIRCSGGXURC-UHFFFAOYSA-N
CC(C)(N1C=C(C#N)C(=N1)C1=C(Br)C=CC=N1)C1=NC(CC[S](C)(=O)=O)=NS1
C17H17BrN6O2S2
null
null
3-(3-bromopyridin-2-yl)-1-{2-[3-(2-methanesulfonylethyl)-1,2,4-thiadiazol-5-yl]propan-2-yl}-1H-pyrazole-4-carbonitrile
null
null
null
InChI=1S/C36H34FN5O6/c37-29-15-23(18-38)6-7-25(29)21-48-34-5-1-4-30(39-34)24-8-11-41(12-9-24)20-33-40-35-31(42(33)19-27-10-14-46-27)16-26(36(43)44)17-32(35)47-22-28-3-2-13-45-28/h1-7,13,15-17,24,27H,8-12,14,19-22H2,(H,43,44)/t27-/m0/s1
BRIVEMAQIFAGFD-MHZLTWQESA-N
C1CO[C@@H]1CN2C3=C(C(=CC(=C3)C(=O)O)OCC4=CC=CO4)N=C2CN5CCC(CC5)C6=NC(=CC=C6)OCC7=C(C=C(C=C7)C#N)F
C36H34FN5O6
C1CN(CCC1C2=NC(=CC=C2)OCC3=C(C=C(C=C3)C#N)F)CC4=NC5=C(N4CC6CCO6)C=C(C=C5OCC7=CC=CO7)C(=O)O
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(furan-2-ylmethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-4-[(furan-2-yl)methoxy]-1-{[(2S)-oxetan-2-yl]methyl}-1H-1,3-benzodiazole-6-carboxylic acid
null
null
null
InChI=1S/C48H36N4O4.C5H7O2.Ho/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;1-4(6)3-5(2)7;/h5-28H,1-4H3;3H,1-2H3;/q-2;-1;+3
BRIXTQWPTAQYHF-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=C2C=CC3=[N]2[Ho+3]2456[O]=C(C)[CH-]C(C)=[O]2.COC2=CC=C(C=C2)C(C2=CC=C1[N-]42)=C1C=CC(C(=C2C=CC([N-]52)=C3C2=CC=C(OC)C=C2)C2=CC=C(OC)C=C2)=[N]61
C53H43HoN4O6
null
null
null
null
null
null
InChI=1S/C14H13ClN2O2/c1-8-3-4-10(15)7-12(8)17-6-5-11-13(9(17)2)14(18)19-16-11/h3-4,7H,5-6H2,1-2H3
BRJAZFITVTZHFT-UHFFFAOYSA-N
CC1=C(C=C(Cl)C=C1)N1CCC2=NOC(=O)C2=C1C
C14H13ClN2O2
null
null
5-(5-chloro-2-methylphenyl)-4-methyl-3H,5H,6H,7H-[1,2]oxazolo[4,3-c]pyridin-3-one
null
null
null
InChI=1S/C8H13N3O5/c1-5-7(14)9-8(15)11(10-5)4-16-6(2-12)3-13/h6,12-13H,2-4H2,1H3,(H,9,14,15)
BRJFBLIIHDTJJQ-UHFFFAOYSA-N
CC1=NN(C(=O)NC1=O)COC(CO)CO
C8H13N3O5
CC1=NN(C(=O)NC1=O)COC(CO)CO
2-(1,3-dihydroxypropan-2-yloxymethyl)-6-methyl-1,2,4-triazine-3,5-dione
2-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-6-methyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
{"alternativeParents":["CHEMONTID:0004107","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000175","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
null
null
InChI=1S/C23H13F3N2/c24-23(25,26)16-8-5-14(6-9-16)15-7-10-19-20(13-15)17-3-1-2-4-18(17)21-22(19)28-12-11-27-21/h1-13H
BRJFFEOZPYJNHR-UHFFFAOYSA-N
FC(F)(F)C1=CC=C(C=C1)C1=CC2=C3C=CC=CC3=C3N=CC=NC3=C2C=C1
C23H13F3N2
C1=CC=C2C(=C1)C3=C(C=CC(=C3)C4=CC=C(C=C4)C(F)(F)F)C5=NC=CN=C25
10-[4-(trifluoromethyl)phenyl]phenanthro[9,10-b]pyrazine
7-[4-(trifluoromethyl)phenyl]-1,4-diazatriphenylene
{"alternativeParents":["CHEMONTID:0000025","CHEMONTID:0004551","CHEMONTID:0000486","CHEMONTID:0000067","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0002044","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"us":2,"wo":1}
null
InChI=1S/C28H38N4O3/c1-21-17-31(20-24-7-11-26(12-8-24)28(34)35-4)18-22(2)32(21)27(33)25-9-5-23(6-10-25)19-30-15-13-29(3)14-16-30/h5-12,21-22H,13-20H2,1-4H3/t21-,22+
BRJWEXWILXHJER-SZPZYZBQSA-N
COC(=O)C1=CC=C(CN2C[C@H](C)N([C@H](C)C2)C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1
C28H38N4O3
COC(=O)C1=CC=C(CN2CC(C)N(C(C)C2)C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1
methyl 4-[[(3R,5S)-3,5-dimethyl-4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate
methyl 4-{[(3R,5S)-3,5-dimethyl-4-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}piperazin-1-yl]methyl}benzoate
null
{"cn":1,"wo":1}
null
InChI=1S/C18H16N2O/c1-2-12-20-17-11-7-6-10-15(17)19-16(18(20)21)13-14-8-4-3-5-9-14/h2-11H,1,12-13H2
BRKCMRWYQUBVHM-UHFFFAOYSA-N
C=CCN1C(=O)C(CC2=CC=CC=C2)=NC2=CC=CC=C12
C18H16N2O
null
null
3-benzyl-1-(prop-2-en-1-yl)-1,2-dihydroquinoxalin-2-one
null
null
null
InChI=1S/C22H17BrF4N6O3/c1-31(16-7-4-3-6-14(16)24)17-10-11-19(28-20(17)23)35-12-13-15(33-21(34)32(2)29-30-33)8-5-9-18(13)36-22(25,26)27/h3-11H,12H2,1-2H3
BRKFOYZIJWIVHZ-UHFFFAOYSA-N
CN(C1=CC=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)N=C1Br)C1=C(F)C=CC=C1
C22H17BrF4N6O3
null
null
1-{2-[({6-bromo-5-[(2-fluorophenyl)(methyl)amino]pyridin-2-yl}oxy)methyl]-3-(trifluoromethoxy)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H17Cl2NO4S/c1-23-18(22)17(21-24-2)13-10-16(15(20)11-14(13)19)25-8-9-26-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3
BRKGSFDCOZEWIN-UHFFFAOYSA-N
CON=C(C(=O)OC)C1=CC(OCCSC2=CC=CC=C2)=C(Cl)C=C1Cl
C18H17Cl2NO4S
null
null
methyl 2-{2,4-dichloro-5-[2-(phenylsulfanyl)ethoxy]phenyl}-2-(methoxyimino)acetate
null
null
null
InChI=1S/C18H16F3N5O2S/c1-11(2)14-4-3-5-15(29-17-22-7-13(8-23-17)26(27)28)16(14)25-9-12(24-10-25)6-18(19,20)21/h3-5,7-11H,6H2,1-2H3
BRKGVUNJYGHRIF-UHFFFAOYSA-N
CC(C)C1=CC=CC(SC2=NC=C(C=N2)[N](=O)=O)=C1N1C=NC(CC(F)(F)F)=C1
C18H16F3N5O2S
null
null
5-nitro-2-{[3-(propan-2-yl)-2-[4-(2,2,2-trifluoroethyl)-1H-imidazol-1-yl]phenyl]sulfanyl}pyrimidine
null
null
null
InChI=1S/C45H84N12O12/c1-7-26(5)36(43(66)54-31(17-11-14-22-48)42(65)57-37(27(6)8-2)44(67)55-33(45(68)69)23-25(3)4)56-41(64)30(16-10-13-21-47)52-40(63)32(18-19-35(59)60)53-39(62)29(15-9-12-20-46)51-38(61)28(49)24-34(50)58/h25-33,36-37H,7-24,46-49H2,1-6H3,(H2,50,58)(H,51,61)(H,52,63)(H,53,62)(H,54,66)(H,55,67)(H,56,64)(H...
BRKHVVKGSCJRDG-PEWHJJENSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(O)=O
C45H84N12O12
null
null
(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-carbamoylpropanamido]hexanamido]-4-carboxybutanamido]hexanamido]-3-methylpentanamido]hexanamido]-3-methylpentanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C27H25FN2O6/c1-14-2-5-17(28)11-19(14)25-29-13-20(24(33)21-22(31)15-3-4-16(10-15)23(21)32)26(34)30(25)18-6-7-27(12-18)35-8-9-36-27/h2-5,11,13,15-16,18,31H,6-10,12H2,1H3
BRKLOBKPZMZFSL-UHFFFAOYSA-N
CC1=C(C=C(F)C=C1)C1=NC=C(C(=O)C2=C(O)C3CC(C=C3)C2=O)C(=O)N1C1CCC2(C1)OCCO2
C27H25FN2O6
null
null
3-{1,4-dioxaspiro[4.4]nonan-7-yl}-2-(5-fluoro-2-methylphenyl)-5-{2-hydroxy-4-oxobicyclo[3.2.1]octa-2,6-diene-3-carbonyl}-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C24H36O4/c1-14(11-21(27)28-4)22-20(26)13-19-17-6-5-15-12-16(25)7-9-23(15,2)18(17)8-10-24(19,22)3/h14-15,17-19,22H,5-13H2,1-4H3/t14-,15+,17-,18+,19+,22+,23+,24+/m1/s1
BRKLONCNVLALNR-FJRQHCFUSA-N
[H][C@@]12CC(=O)[C@]([H])([C@H](C)CC(=O)OC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C
C24H36O4
null
null
methyl (3R)-3-[(1R,3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-2,7-dioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]butanoate
null
null
null
InChI=1S/C17H15N3O5S/c1-24-17(21)18-12-6-3-2-5-11(12)10-26-15-9-25-14-8-4-7-13(20(22)23)16(14)19-15/h2-8H,9-10H2,1H3,(H,18,21)
BRKLYXIWSKYNSM-UHFFFAOYSA-N
COC(=O)NC1=C(CSC2=NC3=C(C=CC=C3OC2)[N](=O)=O)C=CC=C1
C17H15N3O5S
null
null
methyl N-(2-{[(5-nitro-2H-1,4-benzoxazin-3-yl)sulfanyl]methyl}phenyl)carbamate
null
null
null
InChI=1S/C17H20N4S/c1-2-4-15(5-3-1)22-17-7-6-16(18-19-17)21-13-12-20-10-8-14(21)9-11-20/h1-7,14H,8-13H2
BRKNERVKLUGVCW-UHFFFAOYSA-N
C1CN2CCC1N(CC2)C3=NN=C(C=C3)SC4=CC=CC=C4
C17H20N4S
C1CN2CCC1N(CC2)C3=NN=C(C=C3)SC4=CC=CC=C4
4-(6-phenylsulfanylpyridazin-3-yl)-1,4-diazabicyclo[3.2.2]nonane
4-[6-(phenylsulfanyl)pyridazin-3-yl]-1,4-diazabicyclo[3.2.2]nonane
{"alternativeParents":["CHEMONTID:0002359","CHEMONTID:0003901","CHEMONTID:0001924","CHEMONTID:0002923","CHEMONTID:0000195","CHEMONTID:0003886","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003864","intermediateNodes":[...
{"ca":1,"ep":2,"in":1,"no":1,"us":4,"wo":1}
null
InChI=1S/C48H51ClFN7O5S/c1-31(53-47(59)61-29-32-12-5-3-6-13-32)11-9-16-34-25-39(43(50)40(49)26-34)41-27-36-28-56(46(58)55-44(36)54-41)37-21-19-35(20-22-37)42-18-10-17-38(23-24-52-45(51)63-2)57(42)48(60)62-30-33-14-7-4-8-15-33/h3-8,12-15,19-22,25-28,31,38,42H,9-11,16-18,23-24,29-30H2,1-2H3,(H2,51,52)(H,53,59)(H,54,55,58...
BRLCPPIKYVLQGR-VSGXQZRUSA-N
C[C@@H](CCCC1=CC(=C(C(=C1)Cl)F)C2=CC3=CN(C(=O)N=C3N2)C4=CC=C(C=C4)[C@@H]5CCC[C@H](N5C(=O)OCC6=CC=CC=C6)CCN=C(N)SC)NC(=O)OCC7=CC=CC=C7
C48H51ClFN7O5S
CC(CCCC1=CC(=C(C(=C1)Cl)F)C2=CC3=CN(C(=O)N=C3N2)C4=CC=C(C=C4)C5CCCC(N5C(=O)OCC6=CC=CC=C6)CCN=C(N)SC)NC(=O)OCC7=CC=CC=C7
benzyl (2S,6S)-2-[2-[[amino(methylsulfanyl)methylidene]amino]ethyl]-6-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidine-1-carboxylate
benzyl (2S,6S)-2-[4-(6-{5-[(4S)-4-{[(benzyloxy)carbonyl]amino}pentyl]-3-chloro-2-fluorophenyl}-2-oxo-2H,3H,7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-6-(2-{[(methylsulfanyl)methanimidoyl]amino}ethyl)piperidine-1-carboxylate
null
null
null
InChI=1S/C29H40ClNOS2/c1-7-8-14-26(17-16-22(2)3)34-28(18-19-33-27-15-9-11-23(30)20-27)31-24-12-10-13-25(21-24)32-29(4,5)6/h9-13,15,18-22,26H,7-8,14,16-17H2,1-6H3/b19-18-,31-28?
BRLJFKYURUPBFR-KWUWVGGDSA-N
CCCCC(CCC(C)C)SC(\C=C/SC1=CC(Cl)=CC=C1)=NC1=CC(OC(C)(C)C)=CC=C1
C29H40ClNOS2
null
null
(2Z)-N-[3-(tert-butoxy)phenyl]-3-[(3-chlorophenyl)sulfanyl]-1-[(2-methylnonan-5-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C21H21F3N8O2S2/c1-6-10-31-14(3)11-16(27-31)18(35-5)25-26-19(34-21(22,23)24)36-12-15-13(2)8-7-9-17(15)32-20(33)30(4)28-29-32/h1,7-9,11H,10,12H2,2-5H3
BRLJPQGGHWHTRU-UHFFFAOYSA-N
CSC(=NN=C(OC(F)(F)F)SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1=NN(CC#C)C(C)=C1
C21H21F3N8O2S2
null
null
1-methyl-4-[3-methyl-2-({[(2-{[5-methyl-1-(prop-2-yn-1-yl)-1H-pyrazol-3-yl](methylsulfanyl)methylidene}hydrazin-1-ylidene)(trifluoromethoxy)methyl]sulfanyl}methyl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H18ClFN2O2/c1-11(2)4-3-5-15-17-13(10-23-15)14(20)6-7-16(17)24-18-21-8-12(19)9-22-18/h4,6-9,15H,3,5,10H2,1-2H3
BRLNYRYDFIIOSP-UHFFFAOYSA-N
CC(C)=CCCC1OCC2=C(F)C=CC(OC3=NC=C(Cl)C=N3)=C12
C18H18ClFN2O2
null
null
5-chloro-2-{[7-fluoro-3-(4-methylpent-3-en-1-yl)-1,3-dihydro-2-benzofuran-4-yl]oxy}pyrimidine
null
null
null
InChI=1S/C22H25Cl2N3O5/c1-13(2)9-17(20(28)26-31)27-8-7-22(30,21(27)29)15-3-5-16(6-4-15)32-12-14-10-18(23)25-19(24)11-14/h3-6,10-11,13,17,30-31H,7-9,12H2,1-2H3,(H,26,28)/t17-,22?/m1/s1
BRLOEIVUMQIVRA-PLEWWHCXSA-N
CC(C)C[C@@H](N1CCC(O)(C1=O)C1=CC=C(OCC2=CC(Cl)=NC(Cl)=C2)C=C1)C(=O)NO
C22H25Cl2N3O5
CC(C)CC(N1CCC(O)(C1=O)C1=CC=C(OCC2=CC(Cl)=NC(Cl)=C2)C=C1)C(=O)NO
null
(2R)-2-(3-{4-[(2,6-dichloropyridin-4-yl)methoxy]phenyl}-3-hydroxy-2-oxopyrrolidin-1-yl)-N-hydroxy-4-methylpentanamide
null
null
null
InChI=1S/C18H23F3O2/c1-11(2)15-8-7-12(3)9-16(15)23-17(22)13-5-4-6-14(10-13)18(19,20)21/h4-6,10-12,15-16H,7-9H2,1-3H3/t12-,15+,16-/m0/s1
BRLOQVFACNQHQU-MAZHCROVSA-N
CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C1=CC(=CC=C1)C(F)(F)F
C18H23F3O2
CC(C)C1CCC(C)CC1OC(=O)C1=CC(=CC=C1)C(F)(F)F
null
(1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl 3-(trifluoromethyl)benzoate
null
null
null
InChI=1S/C13H8BrNO2/c14-8-5-6-10-11(12(8)15)13(16)7-3-1-2-4-9(7)17-10/h1-6H,15H2
BRLSSPYIINQBKU-UHFFFAOYSA-N
NC1=C2C(=O)C3=CC=CC=C3OC2=CC=C1Br
C13H8BrNO2
null
null
1-amino-2-bromo-9H-xanthen-9-one
null
null
null
InChI=1S/C26H22F3N3O3S/c27-26(28,29)19-8-7-17-11-12-31(24(17)14-19)15-16-3-1-4-18(13-16)20-5-2-6-22-21(20)9-10-23-25(33)30-36(34,35)32(22)23/h1-8,13-14,23H,9-12,15H2,(H,30,33)
BRLVAKDUYBZXRL-UHFFFAOYSA-N
FC(F)(F)C1=CC=C2CCN(CC3=CC=CC(=C3)C3=C4CCC5N(C4=CC=C3)[S](=O)(=O)NC5=O)C2=C1
C26H22F3N3O3S
null
null
6-(3-{[6-(trifluoromethyl)-2,3-dihydro-1H-indol-1-yl]methyl}phenyl)-2H,3H,3aH,4H,5H-1λ⁶-[1,2,5]thiadiazolo[2,3-a]quinoline-1,1,3-trione
null
null
null
InChI=1S/C17H14N4O5S/c1-17(8-20(23)24)13-12-10(19(2)16(17)22)3-4-11(21(25)26)15(12)18-14(13)9-5-6-27-7-9/h3-7,18H,8H2,1-2H3
BRLVPIRAXFTVJL-UHFFFAOYSA-N
CN1C(=O)C(C)(C[N](=O)=O)C2=C(NC3=C(C=CC1=C23)[N](=O)=O)C1=CSC=C1
C17H14N4O5S
null
null
5,7-dimethyl-11-nitro-5-(nitromethyl)-3-(thiophen-3-yl)-2,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,8(12),9-tetraen-6-one
null
null
null
InChI=1S/C31H38ClN7O10/c1-31(2,3)49-29(43)36-22(15-24(40)46-18-20-11-9-8-10-12-20)26(42)47-27(25(41)39(6)45-7)48-30(44)38(5)28(35-19-33)37(4)17-21-13-14-23(32)34-16-21/h8-14,16,22,27H,15,17-18H2,1-7H3,(H,36,43)/b35-28+/t22-,27?/m0/s1
BRLXWICGZSVYMM-ZROLZWEMSA-N
CON(C)C(=O)C(OC(=O)[C@H](CC(=O)OCC1=CC=CC=C1)NC(=O)OC(C)(C)C)OC(=O)N(C)C(=N\C#N)\N(C)CC1=CN=C(Cl)C=C1
C31H38ClN7O10
null
null
4-benzyl 1-({[(E)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylcarbamimidoyl](methyl)carbamoyl}oxy)[methoxy(methyl)carbamoyl]methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}butanedioate
null
null
null
InChI=1S/C23H24N.2C21H26N.Ir/c1-22(2)11-12-23(3,4)20-13-17(9-10-19(20)22)21-14-16-7-5-6-8-18(16)15-24-21;2*1-14-11-19(22-13-15(14)2)16-7-8-17-18(12-16)21(5,6)10-9-20(17,3)4;/h5-8,10,13-15H,11-12H2,1-4H3;2*8,11-13H,9-10H2,1-6H3;/q3*-1;+3/i;2*1D3,2D3;
BRMADEOSKVFXSH-DKIUOSNASA-N
[2H]C([2H])([2H])C1=C(C=[N]2C(=C1)C1=CC3=C(C=[C-]1[Ir+3]2124[C-]5=CC6=C(C=C5C5=CC7=CC=CC=C7C=[N]15)C(C)(C)CCC6(C)C)C(C)(C)CCC3(C)C)C([2H])([2H])[2H].[2H]C([2H])([2H])C1=C(C=[N]2C(=C1)C1=CC2=C(C=[C-]41)C(C)(C)CCC2(C)C)C([2H])([2H])[2H]
C65H76IrN3
null
null
null
null
null
null
InChI=1S/C29H34Si.C5H8.Zr/c1-17-13-18(2)15-24(14-17)25-11-10-12-26-27(25)16-19(3)28(26)30(8,9)29-22(6)20(4)21(5)23(29)7;1-4-5(2)3;/h10-16H,1-9H3;4H,1-2H2,3H3;/q2*-2;+4/b;5-4+;
BRMFWLCHIQVNTH-YHVJRZKVSA-N
[Zr+4]123456789%10%11[C]%12(C)=[C]1(C)[C]2(C)=[C]3(C)[C-]4%12[Si](C)(C)[C-]51[C]6(C)=[CH]7[C]82=C(C3=CC(C)=CC(C)=C3)C=CC=[C]912.C(=C[CH2-]%10)([CH2-]%11)C |c:31,34,37,43,t:28,(5.41,5.46,;4.61,3.01,;4.84,2.16,;6.15,3.01,;5.92,2.16,;7.49,2.24,;8.35,2.04,;5.37,.88,;5.37,,;3.28,2.24,;1.13,5.51,;,6.16,;1.13,7.1,;3.33,8.73,;...
C34H42SiZr
[Zr+4]123456789%10%11[C]%12(C)=[C]1(C)[C]2(C)=[C]3(C)[C-]4%12[Si](C)(C)[C-]51[C]6(C)=[CH]7[C]82=C(C3=CC(C)=CC(C)=C3)C=CC=[C]912.C(=C[CH2-]%10)([CH2-]%11)C
null
6'-(3,5-dimethylphenyl)-4,9',11',11',13',14',15',16'-octamethyl-11'-sila-1-zirconaspiro[cyclopentane-1,1'-dodecacyclo[7.7.0.0¹,⁷.0¹,⁸.0¹,¹⁰.0¹,¹².0¹,¹³.0¹,¹⁴.0¹,¹⁵.0²,⁷.0²,¹⁰.0¹²,¹⁶]hexadecane]-2',3,4',6',8',13',15'-heptaene-1,1,1,1-tetrakis(ylium)-2,5,10',12'-tetrauide
null
null
null
InChI=1S/C28H36F3NS2/c1-6-7-9-20(2)12-13-23(5)34-27(14-15-33-26-17-21(3)16-22(4)18-26)32-25-11-8-10-24(19-25)28(29,30)31/h8,10-11,14-20,23H,6-7,9,12-13H2,1-5H3/b15-14+,32-27?
BRMGRRKRRCNPOE-POHMPIMQSA-N
CCCCC(C)CCC(C)SC(\C=C\SC1=CC(C)=CC(C)=C1)=NC1=CC(=CC=C1)C(F)(F)F
C28H36F3NS2
null
null
(2E)-3-[(3,5-dimethylphenyl)sulfanyl]-1-[(5-methylnonan-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/HeI/c1-2
BRMGVJGOPPEXMF-UHFFFAOYSA-N
[He]I
HeI
null
null
iodohelium
null
null
null
InChI=1S/C23H21F4IN6O2S/c1-5-16-20(23(25,26)27)21(29-32(16)2)12-9-18(36-4)19(10-14(12)24)37-11-13-15(28)7-6-8-17(13)34-22(35)33(3)30-31-34/h6-10H,5,11H2,1-4H3
BRMUYVMVUZMEBI-UHFFFAOYSA-N
CCC1=C(C(=NN1C)C1=CC(OC)=C(SCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C23H21F4IN6O2S
null
null
1-{2-[({4-[5-ethyl-1-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]-5-fluoro-2-methoxyphenyl}sulfanyl)methyl]-3-iodophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H13BrFN3O3/c18-6-2-5-17(10-20)15-12(13(23)9-24-17)3-1-4-14(15)25-16-21-7-11(19)8-22-16/h1,3-4,7-8H,2,5-6,9H2
BRMWNGLKSOPHBA-UHFFFAOYSA-N
FC1=CN=C(OC2=C3C(=CC=C2)C(=O)COC3(CCCBr)C#N)N=C1
C17H13BrFN3O3
null
null
1-(3-bromopropyl)-8-[(5-fluoropyrimidin-2-yl)oxy]-4-oxo-3,4-dihydro-1H-2-benzopyran-1-carbonitrile
null
null
null
InChI=1S/C21H15N2O2P/c22-15-16-10-12-17(13-11-16)21-14-18-6-4-5-9-20(18)23-26(21,24)25-19-7-2-1-3-8-19/h1-14H,(H,23,24)
BRMXYPNFYYXFRZ-UHFFFAOYSA-N
C1=CC=C(C=C1)OP2(=O)C(=CC3=CC=CC=C3N2)C4=CC=C(C=C4)C#N
C21H15N2O2P
C1=CC=C(C=C1)OP2(=O)C(=CC3=CC=CC=C3N2)C4=CC=C(C=C4)C#N
4-(2-oxo-2-phenoxy-1H-1,2lambda5-benzazaphosphinin-3-yl)benzonitrile
4-(2-oxo-2-phenoxy-1,2-dihydro-1,2λ⁵-benzazaphosphinin-3-yl)benzonitrile
null
null
null
InChI=1S/C17H13F3O2/c1-22-16-8-3-12(4-9-16)2-5-13-6-7-15(17(18,19)20)10-14(13)11-21/h3-4,6-10,21H,11H2,1H3
BRMYNJZTEZJXAS-UHFFFAOYSA-N
COC1=CC=C(C=C1)C#CC1=C(CO)C=C(C=C1)C(F)(F)F
C17H13F3O2
null
null
{2-[2-(4-methoxyphenyl)ethynyl]-5-(trifluoromethyl)phenyl}methanol
null
null
null
InChI=1S/C16H12N4O2/c21-20(22)12-7-5-11(6-8-12)13-9-10-19-15-4-2-1-3-14(15)18-16(19)17-13/h1-8H,9-10H2
BRMZUNAZVNDOSW-UHFFFAOYSA-N
O=[N](=O)C1=CC=C(C=C1)C1=NC2=NC3=CC=CC=C3N2CC1
C16H12N4O2
null
null
11-(4-nitrophenyl)-1,8,10-triazatricyclo[7.4.0.0²,⁷]trideca-2,4,6,8,10-pentaene
null
null
null
InChI=1S/C28H29ClN8O2S/c1-34-12-14-35(15-13-34)21-7-5-19(6-8-21)32-27-31-17-23(29)25(33-27)36-11-9-22(18-36)37-26(38)24(40-28(37)39)16-20-4-2-3-10-30-20/h2-8,10,16-17,22H,9,11-15,18H2,1H3,(H,31,32,33)/b24-16-
BRNACOWYGCETQK-JLPGSUDCSA-N
CN1CCN(CC1)C1=CC=C(NC2=NC=C(Cl)C(=N2)N2CCC(C2)N2C(=O)S\C(=C/C3=CC=CC=N3)C2=O)C=C1
C28H29ClN8O2S
null
null
(5Z)-3-[1-(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)pyrrolidin-3-yl]-5-[(pyridin-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
null
null
null
InChI=1S/C21H20Cl2O3/c1-2-11-9-17(15-10-14(22)7-8-16(15)23)26-21(11)18-19(24)12-3-4-13(6-5-12)20(18)25/h7-10,12-13,24H,2-6H2,1H3
BRNDQKOOKCKFGU-UHFFFAOYSA-N
CCC1=C(OC(=C1)C1=C(Cl)C=CC(Cl)=C1)C1=C(O)C2CCC(CC2)C1=O
C21H20Cl2O3
null
null
3-[5-(2,5-dichlorophenyl)-3-ethylfuran-2-yl]-4-hydroxybicyclo[3.2.2]non-3-en-2-one
null
null
null
InChI=1S/C16H25NO2.C5H5.C2F6NO4S2.Fe/c1-3-4-11-17(2)12-7-10-15(17)13-19-16(18)14-8-5-6-9-14;1-2-4-5-3-1;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3;1-5H;;/q;2*-1;+2/t15-,17+;;;/m0.../s1
BRNJJXUUODTZIB-MWKFQRLRSA-N
[Fe++]123456789[CH]%10=[CH]1[CH]2=[CH]3[CH-]4%10.C(OC[C@@H]1CCC[N@@+]1(C)CCCC)([C-]51[CH]6=[CH]7[CH]8=[CH]91)=O.C([S](=O)(=O)[N-][S](C(F)(F)F)(=O)=O)(F)(F)F |r,wU:9.12,13.18,wD:13.19,c:1,5,27,31,(2.84,8.1,;1.98,9.64,;.21,8.47,;,9.16,;1.65,10.76,;2.88,11.06,;7.09,8.45,;8.43,7.68,;9.76,8.45,;11.09,7.68,;11.25,6.14,;12.76...
C23H30F6FeN2O6S2
null
null
6'-({[(1R,2S)-1-butyl-1-methylpyrrolidin-1-ium-2-yl]methoxy}carbonyl)-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1-bis(ylium)-6,6'-diuide; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
null
null
null
InChI=1S/C7H6N4OS/c1-11-7(13)12-6(10-11)5-4-8-2-3-9-5/h2-4H,1H3
BRNJRHQQUDWNAD-UHFFFAOYSA-N
CN1N=C(OC1=S)C1=NC=CN=C1
C7H6N4OS
CN1N=C(OC1=S)C1=NC=CN=C1
3-methyl-5-pyrazin-2-yl-1,3,4-oxadiazole-2-thione
3-methyl-5-(pyrazin-2-yl)-2,3-dihydro-1,3,4-oxadiazole-2-thione
{"alternativeParents":["CHEMONTID:0004144","CHEMONTID:0002925","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000004","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000067","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C26H18F2N2OS/c27-22-13-21(14-23(28)16-22)18-31-30-25(15-20-7-4-12-29-17-20)26-11-10-24(32-26)9-8-19-5-2-1-3-6-19/h1-7,10-14,16-17H,15,18H2
BRNMGFRVERRLEN-UHFFFAOYSA-N
FC1=CC(CON=C(CC2=CN=CC=C2)C2=CC=C(S2)C#CC2=CC=CC=C2)=CC(F)=C1
C26H18F2N2OS
null
null
[(3,5-difluorophenyl)methoxy]({1-[5-(2-phenylethynyl)thiophen-2-yl]-2-(pyridin-3-yl)ethylidene})amine
null
null
null
InChI=1S/C20H20N6O2S/c1-12-11-15(9-10-21-12)19-24-23-18(28-19)13(2)29-20-25-22-17(26(20)3)14-5-7-16(27-4)8-6-14/h5-11,13H,1-4H3
BRNPQSMFSBIADD-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=NN=C(SC(C)C2=NN=C(O2)C2=CC=NC(C)=C2)N1C
C20H20N6O2S
COC1=CC=C(C=C1)C1=NN=C(SC(C)C2=NN=C(O2)C2=CC=NC(C)=C2)N1C
2-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(2-methylpyridin-4-yl)-1,3,4-oxadiazole
4-[5-(1-{[5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethyl)-1,3,4-oxadiazol-2-yl]-2-methylpyridine
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0004152","CHEMONTID:0003863","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0002925","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003314","...
{"ca":2,"ep":3,"jp":5,"no":1,"sg":1,"us":3,"wo":1}
null
InChI=1S/C21H15F6N3O2S/c1-29-10-14(18(31)13-4-3-12(8-15(13)29)21(25,26)27)17-19(33(2)32)30-6-5-11(7-16(30)28-17)9-20(22,23)24/h3-8,10H,9H2,1-2H3
BRNSHIAOLCKUQW-UHFFFAOYSA-N
CN1C=C(C2=C(N3C=CC(CC(F)(F)F)=CC3=N2)[S](C)=O)C(=O)C2=CC=C(C=C12)C(F)(F)F
C21H15F6N3O2S
null
null
3-[3-methanesulfinyl-7-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1-methyl-7-(trifluoromethyl)-1,4-dihydroquinolin-4-one
null
null
null
InChI=1S/C18H25NO7/c1-9-4-5-12-17(3,13-8-11(14(20)21)24-19-13)23-15-18(12)10(9)6-7-16(2,22-15)25-26-18/h9-12,15H,4-8H2,1-3H3,(H,20,21)/t9-,10+,11-,12+,15+,16-,17+,18-/m1/s1
BRNUXGCVOSZTJC-WHKYSINLSA-N
[H][C@]12O[C@](C)(C3=NO[C@H](C3)C(O)=O)[C@]3([H])CC[C@@H](C)[C@]4([H])CC[C@@](C)(OO[C@@]134)O2
C18H25NO7
null
null
(5R)-3-[(1R,4S,5R,8S,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.0⁴,¹².0⁸,¹²]pentadecan-9-yl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
null
null
null
InChI=1S/C24H25F2N3O5/c1-12(2)22(31)34-20-14(11-27)28-29(5)21(30)18(20)17-13-8-7-9-15(33-23(25)26)19(13)24(3,4)10-16(17)32-6/h7-9,12,23H,10H2,1-6H3
BRNWRQBCQMOCIS-UHFFFAOYSA-N
COC1=C(C2=CC=CC(OC(F)F)=C2C(C)(C)C1)C1=C(OC(=O)C(C)C)C(=NN(C)C1=O)C#N
C24H25F2N3O5
null
null
3-cyano-5-[5-(difluoromethoxy)-2-methoxy-4,4-dimethyl-3,4-dihydronaphthalen-1-yl]-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C43H74N12O16/c1-18(2)17-26(42(69)55-16-8-9-27(55)38(65)52-32(19(3)4)40(67)54-34(22(7)58)43(70)71)51-37(64)24(11-14-29(45)60)49-35(62)23(10-13-28(44)59)48-36(63)25(12-15-30(46)61)50-41(68)33(21(6)57)53-39(66)31(47)20(5)56/h18-27,31-34,56-58H,8-17,47H2,1-7H3,(H2,44,59)(H2,45,60)(H2,46,61)(H,48,63)(H,49,62)(H,50,...
BRNZBLHMLNBNNL-MSNDXVTNSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C43H74N12O16
null
null
(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-hydroxybutanamido]-4-carbamoylbutanamido]-4-carbamoylbutanamido]-4-carbamoylbutanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C29H24N4O2/c34-28(24-17-9-3-10-18-24)32-30-26(22-13-5-1-6-14-22)21-27(23-15-7-2-8-16-23)31-33-29(35)25-19-11-4-12-20-25/h1-20H,21H2,(H,32,34)(H,33,35)
BROBIZDURUCNFK-UHFFFAOYSA-N
O=C(NN=C(CC(=NNC(=O)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C29H24N4O2
O=C(NN=C(CC(=NNC(=O)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
null
N'-{1,3-diphenyl-3-[N'-(phenylformamido)imino]propylidene}benzohydrazide
null
null
null
InChI=1S/C27H24F6N6O2S/c1-3-13-39(14-4-2)42(40,41)22-8-7-20(25-35-12-10-23(38-25)27(31,32)33)37-24(22)19-6-5-17(16-36-19)21-15-18(9-11-34-21)26(28,29)30/h5-12,15-16H,3-4,13-14H2,1-2H3
BROHPEMBCQGCPY-UHFFFAOYSA-N
CCCN(CCC)[S](=O)(=O)C1=C(N=C(C=C1)C1=NC=CC(=N1)C(F)(F)F)C1=CC=C(C=N1)C1=CC(=CC=N1)C(F)(F)F
C27H24F6N6O2S
null
null
N,N-dipropyl-2-[4-(trifluoromethyl)-[2,3'-bipyridin]-6'-yl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-sulfonamide
null
null
null
InChI=1S/C29H20ClN/c30-27-18-24(16-17-26(27)21-10-4-1-5-11-21)25-19-28(22-12-6-2-7-13-22)31-29(20-25)23-14-8-3-9-15-23/h1-20H
BROLFEUROLJXAD-UHFFFAOYSA-N
ClC1=C(C=CC(=C1)C1=CC(=NC(=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C29H20ClN
null
null
4-{2-chloro-[1,1'-biphenyl]-4-yl}-2,6-diphenylpyridine
null
null
null
InChI=1S/C24H16Cl2F6N4O7S2/c1-22(2,42-20(37)11-4-6-13(7-5-11)45(3,40)41)43-21(38)34-19-18(44(39)24(30,31)32)16(10-33)35-36(19)17-14(25)8-12(9-15(17)26)23(27,28)29/h4-9H,1-3H3,(H,34,38)
BROMPGQOYUDBRB-UHFFFAOYSA-N
CC(C)(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)[S](=O)C(F)(F)F)OC(=O)C1=CC=C(C=C1)[S](C)(=O)=O
C24H16Cl2F6N4O7S2
null
null
2-[({3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfinyl-1H-pyrazol-5-yl}carbamoyl)oxy]propan-2-yl 4-methanesulfonylbenzoate
null
null
null
InChI=1S/C21H26FN3O4S/c1-20(2,19(26)24-11-8-21(9-12-24)10-13-29-21)25-14-17(30(3,27)28)18(23-25)15-6-4-5-7-16(15)22/h4-7,14H,8-13H2,1-3H3
BRONZBMCETVKID-UHFFFAOYSA-N
CC(C)(N1C=C(C(=N1)C1=C(F)C=CC=C1)[S](C)(=O)=O)C(=O)N1CCC2(CCO2)CC1
C21H26FN3O4S
null
null
2-[3-(2-fluorophenyl)-4-methanesulfonyl-1H-pyrazol-1-yl]-2-methyl-1-{1-oxa-7-azaspiro[3.5]nonan-7-yl}propan-1-one
null
null
null
InChI=1S/C21H16ClF4N3O/c1-3-29-20(19(26)13-6-5-11(10-27)7-14(13)23)18(21(22)28-29)17-15(24)8-12(30-4-2)9-16(17)25/h5-9,19H,3-4H2,1-2H3
BROPRRIKACTBPG-UHFFFAOYSA-N
CCOC1=CC(F)=C(C2=C(C(F)C3=C(F)C=C(C=C3)C#N)N(CC)N=C2Cl)C(F)=C1
C21H16ClF4N3O
null
null
4-{[3-chloro-4-(4-ethoxy-2,6-difluorophenyl)-1-ethyl-1H-pyrazol-5-yl](fluoro)methyl}-3-fluorobenzonitrile
null
null
null
InChI=1S/C41H37ClN4O8S/c1-3-22-54-32-16-10-27(11-17-32)23-37(41(48)44-55(51,52)33-20-21-36(42)39(24-33)46(49)50)43-40(47)35-26-45(38-7-5-4-6-34(35)38)25-28-8-12-29(13-9-28)30-14-18-31(53-2)19-15-30/h4-21,24,26,37H,3,22-23,25H2,1-2H3,(H,43,47)(H,44,48)/t37-/m0/s1
BROUCBFZUJWIFX-QNGWXLTQSA-N
CCCOC1=CC=C(C=C1)C[C@@H](C(=O)NS(=O)(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-])NC(=O)C3=CN(C4=CC=CC=C43)CC5=CC=C(C=C5)C6=CC=C(C=C6)OC
C41H37ClN4O8S
CCCOc1ccc(C[C@H](NC(=O)c2cn(Cc3ccc(-c4ccc(OC)cc4)cc3)c3ccccc23)C(=O)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
N-[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-(4-propoxyphenyl)propan-2-yl]-1-[[4-(4-methoxyphenyl)phenyl]methyl]indole-3-carboxamide
(2S)-N-(4-chloro-3-nitrobenzenesulfonyl)-2-{[1-({4'-methoxy-[1,1'-biphenyl]-4-yl}methyl)-1H-indol-3-yl]formamido}-3-(4-propoxyphenyl)propanamide
null
null
null
InChI=1S/C21H30O9/c1-9-11(23)4-14-20(3,10(2)12-5-21(9,14)6-15(24)29-12)8-28-19-18(27)17(26)16(25)13(7-22)30-19/h4,9-10,12-13,16-19,22,25-27H,5-8H2,1-3H3/t9-,10+,12+,13+,16+,17-,18+,19+,20+,21+/m0/s1
BROZIEAFSWLLDY-FAAQNDHMSA-N
C[C@@H]1[C@H]2C[C@@]3(CC(=O)O2)[C@H](C(=O)C=C3[C@]1(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C
C21H30O9
CC1C2CC3(CC(=O)O2)C(C(=O)C=C3C1(C)COC4C(C(C(C(O4)CO)O)O)O)C
(1R,2R,6R,7S,8R)-2,6,7-trimethyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.3.1.01,5]dodec-4-ene-3,10-dione
(1R,2R,6R,7S,8R)-2,6,7-trimethyl-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-9-oxatricyclo[6.3.1.0¹,⁵]dodec-4-ene-3,10-dione
{"alternativeParents":["CHEMONTID:0001283","CHEMONTID:0001550","CHEMONTID:0001498","CHEMONTID:0002207","CHEMONTID:0001244","CHEMONTID:0002012","CHEMONTID:0001661","CHEMONTID:0001238","CHEMONTID:0003487","CHEMONTID:0001656","CHEMONTID:0002286","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0004150","CHEMONTID:000394...
null
null
InChI=1S/C9H13ClO5/c1-4-14-7(12)9(13)5(10)6(11)15-8(9,2)3/h5,13H,4H2,1-3H3/t5-,9-/m1/s1
BRPCYODAEZCIQE-MLUIRONXSA-N
CCOC(=O)[C@]1(O)[C@H](Cl)C(=O)OC1(C)C
C9H13ClO5
CCOC(=O)C1(O)C(Cl)C(=O)OC1(C)C
null
ethyl (3S,4S)-4-chloro-3-hydroxy-2,2-dimethyl-5-oxooxolane-3-carboxylate
null
null
null
InChI=1S/C10H10F3NO2/c1-14(2)6-3-4-7(8(15)5-6)9(16)10(11,12)13/h3-5,15H,1-2H3
BRPFZQVOCMTLKO-UHFFFAOYSA-N
CN(C)C1=CC(=C(C=C1)C(=O)C(F)(F)F)O
C10H10F3NO2
CN(C)C1=CC(=C(C=C1)C(=O)C(F)(F)F)O
1-[4-(dimethylamino)-2-hydroxyphenyl]-2,2,2-trifluoroethanone
1-[4-(dimethylamino)-2-hydroxyphenyl]-2,2,2-trifluoroethan-1-one
{"alternativeParents":["CHEMONTID:0004655","CHEMONTID:0003901","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0000284","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0003889","CHEMONTID:0004808","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004298","...
null
null
InChI=1S/C22H27N5O8S/c1-34-11-35-12-36(33,24-10-23)7-6-26-21(31)17(25-27(22(26)32)9-13-2-3-13)20(30)16-18(28)14-4-5-15(8-14)19(16)29/h13-15,28H,2-9,11-12H2,1H3
BRPLNNWSHAHTBS-UHFFFAOYSA-N
COCOC[S](=O)(CCN1C(=O)N(CC2CC2)N=C(C(=O)C2=C(O)C3CCC(C3)C2=O)C1=O)=NC#N
C22H27N5O8S
null
null
3-{2-[2-(cyclopropylmethyl)-6-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-4-yl]ethyl}-3-oxo-5,7-dioxa-3λ⁶-thia-2-azaoct-2-enenitrile
null
null
null
InChI=1S/C21H25N3O2.2ClH/c1-17(25)23-15-13-22(14-16-23)11-6-12-24-18-7-2-4-9-20(18)26-21-10-5-3-8-19(21)24;;/h2-5,7-10H,6,11-16H2,1H3;2*1H
BRPLRMNOTSRZON-UHFFFAOYSA-N
CC(=O)N1CCN(CCCN2C3=CC=CC=C3OC3=CC=CC=C23)CC1.Cl.Cl
C21H27Cl2N3O2
Cl.Cl.CC(=O)N1CCN(CCCN2C3=CC=CC=C3OC3=CC=CC=C23)CC1
null
1-{4-[3-(10H-phenoxazin-10-yl)propyl]piperazin-1-yl}ethan-1-one dihydrochloride
null
null
null
InChI=1S/C22H16ClF3N6O5/c1-10(36-20(34)14-3-2-4-16(33)29-14)37-21(35)30-19-17(11-5-6-11)15(8-27)31-32(19)18-13(23)7-12(9-28-18)22(24,25)26/h2-4,7,9-11H,5-6H2,1H3,(H,29,33)(H,30,35)
BRPLSCPEIYTGDG-UHFFFAOYSA-N
CC(OC(=O)NC1=C(C2CC2)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C#N)OC(=O)C1=CC=CC(=O)N1
C22H16ClF3N6O5
CC(OC(=O)NC1=C(C2CC2)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C#N)OC(=O)C1=CC=CC(=O)N1
null
1-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-cyano-4-cyclopropyl-1H-pyrazol-5-yl}carbamoyl)oxy]ethyl 6-oxo-1,6-dihydropyridine-2-carboxylate
null
null
null