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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C16H22O3/c1-5-14(10-12(2)3)16(17)19-11-13-6-8-15(18-4)9-7-13/h6-10,14H,5,11H2,1-4H3/t14-/m0/s1
BDQPZHSVUKFMDQ-AWEZNQCLSA-N
CC[C@@H](C=C(C)C)C(=O)OCC1=CC=C(OC)C=C1
C16H22O3
null
null
(4-methoxyphenyl)methyl (2S)-2-ethyl-4-methylpent-3-enoate
null
null
null
InChI=1S/C17H24N2O6S/c1-9(20)17(18-7)12(22)19-10(16(5,6)26-13(17)19)11(21)24-8-25-14(23)15(2,3)4/h9-10,13,20H,8H2,1-6H3/t9?,10-,13+,17?/m0/s1
BDQRAMVYZPDAFL-NCZLQPMWSA-N
CC(C1([C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)OCOC(=O)C(C)(C)C)[N+]#[C-])O
C17H24N2O6S
CC(C1(C2N(C1=O)C(C(S2)(C)C)C(=O)OCOC(=O)C(C)(C)C)[N+]#[C-])O
2,2-dimethylpropanoyloxymethyl (2S,5R)-6-(1-hydroxyethyl)-6-isocyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
(2S,5R)-2-({[(2,2-dimethylpropanoyl)oxy]methoxy}carbonyl)-6-(1-hydroxyethyl)-6-isocyano-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
null
{"ep":1}
null
InChI=1S/C29H24FN11O2S/c1-44(42,43)26-13-32-8-7-21(26)18-5-6-24(22(30)12-18)40-15-25-27(34-17-40)23(14-39-10-9-33-16-39)38-41(25)20-4-2-3-19(11-20)28-35-29(31)37-36-28/h2-13,16-17H,14-15H2,1H3,(H3,31,35,36,37)
BDQWPSLFJVZZFQ-UHFFFAOYSA-N
C[S](=O)(=O)C1=CN=CC=C1C1=CC(F)=C(C=C1)N1CC2=C(N=C1)C(CN1C=CN=C1)=NN2C1=CC(=CC=C1)C1=NN=C(N)N1
C29H24FN11O2S
null
null
5-(3-{6-[2-fluoro-4-(3-methanesulfonylpyridin-4-yl)phenyl]-3-[(1H-imidazol-1-yl)methyl]-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-1-yl}phenyl)-4H-1,2,4-triazol-3-amine
null
null
null
InChI=1S/C19H24Cl2N2O4S/c1-12-10-15(21)13(11-14(12)20)16-17(24)19(4-6-22(26-2)7-5-19)23(18(16)25)27-8-9-28-3/h10-11,24H,4-9H2,1-3H3
BDQXDQRAEMMNCL-UHFFFAOYSA-N
CON1CCC2(CC1)N(OCCSC)C(=O)C(=C2O)C1=C(Cl)C=C(C)C(Cl)=C1
C19H24Cl2N2O4S
null
null
3-(2,5-dichloro-4-methylphenyl)-4-hydroxy-8-methoxy-1-[2-(methylsulfanyl)ethoxy]-1,8-diazaspiro[4.5]dec-3-en-2-one
null
null
null
InChI=1S/C41H65N9O14S/c1-19(2)15-26(46-37(60)27(16-24-11-9-8-10-12-24)47-41(64)32(20(3)4)49-39(62)31(42)22(6)51)36(59)44-21(5)34(57)45-25(13-14-29(53)54)35(58)48-28(18-65)38(61)50-33(23(7)52)40(63)43-17-30(55)56/h8-12,19-23,25-28,31-33,51-52,65H,13-18,42H2,1-7H3,(H,43,63)(H,44,59)(H,45,57)(H,46,60)(H,47,64)(H,48,58)(H,...
BDRAPIDBLBGTKM-QZVWGWPUSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(O)=O
C41H65N9O14S
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylbutanamido]-3-phenylpropanamido]-4-methylpentanamido]propanamido]-4-{[(1R)-1-{[(1S,2R)-1-[(carboxymethyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C20H15F4N5O3/c1-11-4-3-5-16(29-19(30)28(2)26-27-29)14(11)9-31-17-10-32-18(25-17)13-7-6-12(8-15(13)21)20(22,23)24/h3-8,10H,9H2,1-2H3
BDRKRKCTADAZFK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=COC(=N2)C2=C(F)C=C(C=C2)C(F)(F)F)C(C)=CC=C1
C20H15F4N5O3
null
null
1-{2-[({2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}oxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C54H40N2/c1-35-16-12-19-37-32-33-49(52(51(35)37)44-26-13-18-36-17-4-5-22-40(36)44)56(50-31-15-27-45-41-23-6-9-28-46(41)54(2,3)53(45)50)39-21-14-20-38(34-39)55-47-29-10-7-24-42(47)43-25-8-11-30-48(43)55/h4-34H,1-3H3
BDROMADDZWYJQA-UHFFFAOYSA-N
CC1=CC=CC2=C1C(=C(C=C2)N(C1=CC(=CC=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=C2C(=CC=C1)C1=CC=CC=C1C2(C)C)C1=CC=CC2=C1C=CC=C2
C54H40N2
null
null
N-[3-(9H-carbazol-9-yl)phenyl]-N-(9,9-dimethyl-9H-fluoren-1-yl)-8-methyl-[1,1'-binaphthalen]-2-amine
null
null
null
InChI=1S/C19H35N9O7/c1-9(18(34)35)26-16(32)11(4-6-13(21)29)28-17(33)12(5-7-14(22)30)27-15(31)10(20)3-2-8-25-19(23)24/h9-12H,2-8,20H2,1H3,(H2,21,29)(H2,22,30)(H,26,32)(H,27,31)(H,28,33)(H,34,35)(H4,23,24,25)/t9-,10-,11-,12-/m0/s1
BDRRZPLPQRKPHD-BJDJZHNGSA-N
null
C19H35N9O7
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-4-carbamoylbutanamido]propanoic acid
null
{"ca":1,"us":2,"wo":1}
null
InChI=1S/C22H22Br2ClN3O6/c1-5-32-28-21(33-15-10-17(23)19(25)18(24)11-15)13(2)34-26-12-14-8-6-7-9-16(14)20(27-31-4)22(29)30-3/h6-13H,5H2,1-4H3/b26-12+,27-20+,28-21-
BDRXNTCTNPNSNO-WWPPEQFASA-N
CCO\N=C(/OC1=CC(Br)=C(Cl)C(Br)=C1)C(C)O\N=C\C1=C(C=CC=C1)/C(=N\OC)/C(=O)OC
C22H22Br2ClN3O6
CCON=C(OC1=CC(Br)=C(Cl)C(Br)=C1)C(C)ON=CC1=C(C=CC=C1)C(=NOC)C(=O)OC
null
methyl (2E)-2-{2-[(1E)-({[(1Z)-1-(3,5-dibromo-4-chlorophenoxy)-1-(ethoxyimino)propan-2-yl]oxy}imino)methyl]phenyl}-2-(methoxyimino)acetate
null
null
null
InChI=1S/C28H32F3N3O7/c1-34(2)21-15-7-12-6-14-18(16(35)8-13(20(14)28(29,30)31)10-33-9-11-4-3-5-11)22(36)17(12)24(38)27(15,41)25(39)19(23(21)37)26(32)40/h8,11-12,15,21,33,35,37-38,41H,3-7,9-10H2,1-2H3,(H2,32,40)/t12-,15-,21-,27-/m0/s1
BDSDATZQJCWSSB-REWIRPBKSA-N
[H][C@@]12CC3=C(C(CNCC4CCC4)=CC(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)C(F)(F)F
C28H32F3N3O7
null
null
(4S,4aS,5aR,12aS)-8-{[(cyclobutylmethyl)amino]methyl}-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-7-(trifluoromethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
null
{"us":2}
null
InChI=1S/C15H16Cl2O5/c1-20-8-9(14(18)21-2)7-10(15(19)22-3)13-11(16)5-4-6-12(13)17/h4-6,8,10H,7H2,1-3H3
BDSDPHHBVZVMPO-UHFFFAOYSA-N
COC=C(CC(C(=O)OC)C1=C(Cl)C=CC=C1Cl)C(=O)OC
C15H16Cl2O5
COC=C(CC(C1=C(C=CC=C1Cl)Cl)C(=O)OC)C(=O)OC
dimethyl 2-(2,6-dichlorophenyl)-4-(methoxymethylidene)pentanedioate
1,5-dimethyl 2-(2,6-dichlorophenyl)-4-(methoxymethylidene)pentanedioate
null
null
null
InChI=1S/C25H21N7O5S/c1-36-13-16-9-21(32(30-16)17-6-8-22-19(10-17)24(26)31-37-22)25(33)29-15-5-7-20(27-12-15)18-4-2-3-14-11-28-38(34,35)23(14)18/h2-10,12,28H,11,13H2,1H3,(H2,26,31)(H,29,33)
BDSKFAPJWLCOKN-UHFFFAOYSA-N
COCC1=NN(C(=C1)C(=O)NC1=CC=C(N=C1)C1=C2C(CN[S]2(=O)=O)=CC=C1)C1=CC=C2ON=C(N)C2=C1
C25H21N7O5S
null
null
1-(3-amino-1,2-benzoxazol-5-yl)-N-[6-(1,1-dioxo-2,3-dihydro-1λ⁶,2-benzothiazol-7-yl)pyridin-3-yl]-3-(methoxymethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C24H26Cl4N4O3/c1-2-3-4-10-32-30-23(29-31-32)14-17-5-7-18(8-6-17)34-12-13-35-24-20(25)15-19(16-21(24)26)33-11-9-22(27)28/h5-9,15-16H,2-4,10-14H2,1H3
BDSLIVUPOCKSJG-UHFFFAOYSA-N
CCCCCN1N=NC(CC2=CC=C(OCCOC3=C(Cl)C=C(OCC=C(Cl)Cl)C=C3Cl)C=C2)=N1
C24H26Cl4N4O3
CCCCCN1N=NC(CC2=CC=C(OCCOC3=C(Cl)C=C(OCC=C(Cl)Cl)C=C3Cl)C=C2)=N1
null
5-{[4-(2-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}ethoxy)phenyl]methyl}-2-pentyl-2H-1,2,3,4-tetrazole
null
null
null
InChI=1S/C20H18ClFN6O3S/c1-3-30-17-6-4-5-16(28-20(29)26(2)24-25-28)14(17)12-31-19-9-10-27(23-19)32-18-8-7-13(22)11-15(18)21/h4-11H,3,12H2,1-2H3
BDSPNNLNXQPHCC-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(SC2=C(Cl)C=C(F)C=C2)C=C1
C20H18ClFN6O3S
null
null
1-{2-[({1-[(2-chloro-4-fluorophenyl)sulfanyl]-1H-pyrazol-3-yl}oxy)methyl]-3-ethoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H30FN5O2/c1-18-13-25(33(30-18)22-7-8-24-20(14-22)9-10-29-24)26(34)15-19-5-6-21(16-23(19)28)31(2)27(35)17-32-11-3-4-12-32/h5-8,13-14,16,29H,3-4,9-12,15,17H2,1-2H3
BDSPRUSTLDKNMI-UHFFFAOYSA-N
CN(C(=O)CN1CCCC1)C1=CC(F)=C(CC(=O)C2=CC(C)=NN2C2=CC=C3NCCC3=C2)C=C1
C27H30FN5O2
null
null
N-(4-{2-[1-(2,3-dihydro-1H-indol-5-yl)-3-methyl-1H-pyrazol-5-yl]-2-oxoethyl}-3-fluorophenyl)-N-methyl-2-(pyrrolidin-1-yl)acetamide
null
null
null
InChI=1S/C14H15N3O4S/c1-10-4-5-11(8-12(10)14(18)21-2)22(19,20)17-9-13-15-6-3-7-16-13/h3-8,17H,9H2,1-2H3
BDSUCYBZJMZORS-UHFFFAOYSA-N
COC(=O)C1=C(C)C=CC(=C1)[S](=O)(=O)NCC1=NC=CC=N1
C14H15N3O4S
null
null
methyl 2-methyl-5-{[(pyrimidin-2-yl)methyl]sulfamoyl}benzoate
null
null
null
InChI=1S/C32H35N7O5/c1-22(40)37-16-4-3-10-29(30(41)38-43)39(20-23-7-6-15-36-19-23)31(42)32(2,35)26-11-13-27(14-12-26)44-21-28-24(17-33)8-5-9-25(28)18-34/h5-9,11-15,19,29,43H,3-4,10,16,20-21,35H2,1-2H3,(H,37,40)(H,38,41)/t29-,32?/m1/s1
BDSWLFULKHYGQT-UYEDPJPISA-N
CC(=O)NCCCC[C@@H](N(CC1=CN=CC=C1)C(=O)C(C)(N)C1=CC=C(OCC2=C(C=CC=C2C#N)C#N)C=C1)C(=O)NO
C32H35N7O5
null
null
(2R)-2-(2-amino-2-{4-[(2,6-dicyanophenyl)methoxy]phenyl}-N-[(pyridin-3-yl)methyl]propanamido)-6-acetamido-N-hydroxyhexanamide
null
null
null
InChI=1S/C45H28N4Si/c46-29-32-15-21-38(22-16-32)50(36-9-3-1-4-10-36,37-11-5-2-6-12-37)39-23-19-35(20-24-39)40-13-7-8-14-43(40)49-44-25-17-33(30-47)27-41(44)42-28-34(31-48)18-26-45(42)49/h1-28H
BDSXMUGPVSEXLO-UHFFFAOYSA-N
C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=C(C=C3)C#N)C4=CC=C(C=C4)C5=CC=CC=C5N6C7=C(C=C(C=C7)C#N)C8=C6C=CC(=C8)C#N
C45H28N4Si
C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=C(C=C3)C#N)C4=CC=C(C=C4)C5=CC=CC=C5N6C7=C(C=C(C=C7)C#N)C8=C6C=CC(=C8)C#N
9-[2-[4-[(4-cyanophenyl)-diphenylsilyl]phenyl]phenyl]carbazole-3,6-dicarbonitrile
9-{4'-[(4-cyanophenyl)diphenylsilyl]-[1,1'-biphenyl]-2-yl}-9H-carbazole-3,6-dicarbonitrile
null
null
null
InChI=1S/C17H24N2O5/c1-4-19(23-11-14-8-6-5-7-9-14)17(22)15(18-12-20)10-16(21)24-13(2)3/h5-9,12-13,15H,4,10-11H2,1-3H3,(H,18,20)/t15-/m0/s1
BDTCMOWSDVMWDT-HNNXBMFYSA-N
CCN(OCC1=CC=CC=C1)C(=O)[C@H](CC(=O)OC(C)C)NC=O
C17H24N2O5
null
null
propan-2-yl (3S)-3-[(benzyloxy)(ethyl)carbamoyl]-3-formamidopropanoate
null
null
null
InChI=1S/C26H31N5O3/c1-6-19(27)17-12-29-23(33-26(5)9-10-26)18-13-28-21(11-16(17)18)30-20-8-7-15-22(31-20)14(2)25(3,4)34-24(15)32/h7-8,11-14,19H,6,9-10,27H2,1-5H3,(H,28,30,31)
BDTGXFXFDJMXDD-UHFFFAOYSA-N
CCC(N)C1=CN=C(OC2(C)CC2)C2=C1C=C(NC1=CC=C3C(=O)OC(C)(C)C(C)C3=N1)N=C2
C26H31N5O3
null
null
2-{[5-(1-aminopropyl)-8-(1-methylcyclopropoxy)-2,7-naphthyridin-3-yl]amino}-7,7,8-trimethyl-5H,7H,8H-pyrano[4,3-b]pyridin-5-one
null
null
null
InChI=1S/C19H17F6N7O2/c20-18(21,22)15-5-6-32(28-15)12-31-11-26-16(27-17(31)33)30-9-7-29(8-10-30)13-1-3-14(4-2-13)34-19(23,24)25/h1-6,11H,7-10,12H2
BDTMFDKZBXPYJM-UHFFFAOYSA-N
FC(F)(F)OC1=CC=C(C=C1)N1CCN(CC1)C1=NC(=O)N(CN2C=CC(=N2)C(F)(F)F)C=N1
C19H17F6N7O2
C1CN(CCN1C2=CC=C(C=C2)OC(F)(F)F)C3=NC(=O)N(C=N3)CN4C=CC(=N4)C(F)(F)F
4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-1-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,5-triazin-2-one
4-{4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl}-1-{[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-1,2-dihydro-1,3,5-triazin-2-one
null
{"tw":1,"cn":1,"ep":1,"us":2}
null
InChI=1S/C26H28N4O3S/c1-4-33-25(31)22-13-18(3)30(28-22)16-21-14-20(19-7-5-17(2)6-8-19)15-23-24(21)27-26(34-23)29-9-11-32-12-10-29/h5-8,13-15H,4,9-12,16H2,1-3H3
BDTMHQHCYVBPAU-UHFFFAOYSA-N
CCOC(=O)C1=NN(CC2=C3N=C(SC3=CC(=C2)C2=CC=C(C)C=C2)N2CCOCC2)C(C)=C1
C26H28N4O3S
CCOC(=O)C1=NN(CC2=C3N=C(SC3=CC(=C2)C2=CC=C(C)C=C2)N2CCOCC2)C(C)=C1
null
ethyl 5-methyl-1-{[6-(4-methylphenyl)-2-(morpholin-4-yl)-1,3-benzothiazol-4-yl]methyl}-1H-pyrazole-3-carboxylate
null
null
null
InChI=1S/C23H25FN8O3S/c1-5-30(6-2)36(33,34)21-20(18-8-7-17(12-26-18)35-14-23(3,4)13-25)28-19-11-16(9-10-31(19)21)32-15-27-22(24)29-32/h7-12,15H,5-6,14H2,1-4H3
BDTNGWPGPCUTSD-UHFFFAOYSA-N
CCN(CC)[S](=O)(=O)C1=C(N=C2C=C(C=CN12)N1C=NC(F)=N1)C1=CC=C(OCC(C)(C)C#N)C=N1
C23H25FN8O3S
null
null
2-[5-(2-cyano-2,2-dimethylethoxy)pyridin-2-yl]-N,N-diethyl-7-(3-fluoro-1H-1,2,4-triazol-1-yl)imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C24H19F3N8O3/c1-12(19-17(9-28)20(30)34-35(19)18-3-2-13(10-32-18)21(31)36)33-22(37)14-6-15(23(11-29)4-5-23)8-16(7-14)38-24(25,26)27/h2-3,6-8,10,12H,4-5H2,1H3,(H2,30,34)(H2,31,36)(H,33,37)/t12-/m0/s1
BDTNKZPDHWIJSZ-LBPRGKRZSA-N
C[C@H](NC(=O)C1=CC(OC(F)(F)F)=CC(=C1)C1(CC1)C#N)C1=C(C#N)C(N)=NN1C1=CC=C(C=N1)C(N)=O
C24H19F3N8O3
null
null
6-{3-amino-4-cyano-5-[(1S)-1-{[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)phenyl]formamido}ethyl]-1H-pyrazol-1-yl}pyridine-3-carboxamide
null
null
null
InChI=1S/C60H72F6N10O9S/c1-34(2)26-47(55(82)74-49(29-39-32-68-44-15-10-9-14-42(39)44)53(80)69-31-38-19-20-40(59(61,62)63)30-43(38)60(64,65)66)75-57(84)50-16-11-24-76(50)58(85)45(23-25-86-5)73-56(83)48(28-36-12-7-6-8-13-36)72-51(78)33-70-52(79)35(3)71-54(81)46(67-4)27-37-17-21-41(77)22-18-37/h6-10,12-15,17-22,30,32,34-3...
BDTWBOBNOLRYJY-KZFIOMLPSA-N
CN[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC1=C(C=C(C=C1)C(F)(F)F)C(F)(F)F
C60H72F6N10O9S
CNC(CC1=CC=C(O)C=C1)C(=O)NC(C)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCSC)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NCC1=C(C=C(C=C1)C(F)(F)F)C(F)(F)F
null
(2S)-N-[(1S)-1-({[2,4-bis(trifluoromethyl)phenyl]methyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanamido]propanamido]acetamido}-3-phenylpropanamido]-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamide
null
null
null
InChI=1S/C15H14NS2.2C5H10NS2.Sb/c17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;2*1-3-6(4-2)5(7)8;/h1-10H,11-12H2;2*3-4H2,1-2H3;/q3*-1;+3
BDTWIHYATXLILT-UHFFFAOYSA-N
CCN(CC)C1=[S][Sb+3]234([S-]1)[S-]C(=[S]2)N(CC)CC.C(N(CC1=CC=CC=C1)C([S-]3)=[S]4)C1=CC=CC=C1 |c:11,23,25,35,37,t:5,21,30,33,(11.25,2.13,;10.02,2.84,;8.79,2.13,;8.79,.71,;10.02,,;7.56,2.84,;6.13,2.99,;6.13,5.02,;8.11,4.11,;4.55,6.25,;3.69,5.02,;4.55,3.91,;2.46,5.74,;1.23,5.02,;,5.74,;2.46,7.16,;1.23,7.87,;8.79,9.44,;8.79...
C25H34N3S6Sb
null
null
null
null
null
null
InChI=1S/C59HF4N/c60-56-42-30-19-9-3-1-2-4-6-10-12-5(2)11(9)22-23(12)34-32-21(10)24-17(6)27-26-13(4)7(1)15-14-8(3)16(19)20-18-25(14)37-29(15)38(26)53-40(27)44-36(24)39-43(32)57(61,46(34)45(56)33(22)30)52-50(56)47-35(31(20)42)28(18)41-49-55(64(53)54(37)41)59(44,63)48(39)51(52)58(47,49)62/h53H
BDTYHFLRXPOWRO-UHFFFAOYSA-N
FC12C3=C4C5=C6C7=C8C9=C5N3C3C5=C9C9=C%10C%11=C%12C%13=C%14C(C3=C1C1=C%14C3=C%13C%13=C%14C%15=C%16C%17=C%18C%19=C(C%10=C%12C%13=C%15%19)C(=C89)C%18=C7C7=C%17C8(F)C%16=C9C%14=C3C3=C1C2=C1C(=C8C(=C67)C41F)C93F)=C5%11
C59HF4N
FC12C3=C4C5=C6C7=C8C9=C5N3C3C5=C9C9=C%10C%11=C%12C%13=C%14C(C3=C1C1=C%14C3=C%13C%13=C%14C%15=C%16C%17=C%18C%19=C(C%10=C%12C%13=C%15%19)C(=C89)C%18=C7C7=C%17C8(F)C%16=C9C%14=C3C3=C1C2=C1C(=C8C(=C67)C41F)C93F)=C5%11
null
2,13,25,57-tetrafluoro-27-azahentriacontacyclo[12.12.27.5²,⁸.1⁹,³⁴.1¹³,²⁴.0³,²⁹.0⁴,³².0⁷,³³.0¹⁰,³⁹.0¹¹,⁵³.0¹⁵,²³.0¹⁶,⁵¹.0¹⁷,²².0¹⁸,⁴⁹.0¹⁹,⁴⁷.0²⁰,²⁷.0²¹,²⁶.0²⁸,⁴⁶.0³⁰,⁴⁵.0³¹,³⁵.0³⁶,⁴⁴.0³⁷,⁴².0⁴⁰,⁵².0⁴¹,⁵⁰.0⁴³,⁴⁸.0⁵,⁶⁰.0⁶,⁵⁷.0¹²,⁵⁶.0²⁵,⁵⁹.0³⁸,⁵⁴.0⁵⁵,⁵⁸]hexaconta-1(26),3(29),4(32),5,7,9(54),10,12(56),14,16(51),17,19,21,23...
null
null
null
InChI=1S/C11H8ClN3O3S.Na/c12-5-1-3-6(4-2-5)13-10(19)7-8(16)14-11(18)15-9(7)17;/h1-4,7H,(H,13,19)(H2,14,15,16,17,18);
BDUBJFBTTSYKKJ-UHFFFAOYSA-N
[Na].ClC1=CC=C(NC(=S)C2C(=O)NC(=O)NC2=O)C=C1
C11H8ClN3NaO3S
null
null
N-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinane-5-carbothioamide sodium
null
null
null
InChI=1S/C22H21ClO3/c1-4-11-7-10(2)8-14(23)15(11)16-19(24)17-18(20(16)25)22(3)9-13(12-5-6-12)21(17)26-22/h1,7-8,12-13,17-18,21,24H,5-6,9H2,2-3H3
BDUCPXAXRRMXNM-UHFFFAOYSA-N
CC1=CC(C#C)=C(C2=C(O)C3C4OC(C)(CC4C4CC4)C3C2=O)C(Cl)=C1
C22H21ClO3
null
null
4-(2-chloro-6-ethynyl-4-methylphenyl)-8-cyclopropyl-5-hydroxy-1-methyl-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C113H160N28O33/c1-55(2)42-75(129-96(157)71(28-20-40-119-113(116)117)127-101(162)77(45-64-30-32-67(145)33-31-64)131-102(163)76(44-63-24-16-13-17-25-63)130-98(159)74(36-39-87(150)151)126-93(154)59(9)123-94(155)69(114)43-62-22-14-12-15-23-62)100(161)132-78(46-65-49-120-70-27-19-18-26-68(65)70)103(164)136-82(53-14...
BDUDLSKSZDTSBE-GPIKAOLISA-N
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N...
C113H160N28O33
null
null
(2S)-1-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]propanamido]-4-carboxybutanamido]-3-phenylpropanamido]-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanamido]-4-methylpent...
null
null
null
InChI=1S/C24H18BrNOS/c1-18-7-13-22(14-8-18)26-24(16-15-19-5-3-2-4-6-19)27-23(17-28-24)20-9-11-21(25)12-10-20/h2-14,17,26H,1H3
BDUJOPPDUVKBNK-UHFFFAOYSA-N
CC1=CC=C(NC2(OC(=CS2)C2=CC=C(Br)C=C2)C#CC2=CC=CC=C2)C=C1
C24H18BrNOS
null
null
5-(4-bromophenyl)-N-(4-methylphenyl)-2-(2-phenylethynyl)-2H-1,3-oxathiol-2-amine
null
null
null
InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-37(46)43-34(33-51-42-41(50)40(49)39(48)36(32-44)52-42)38(47)35(45)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h13,15,17-18,34-36,38-42,44-45,47-50H,3-12,14,16,19-33H2,1-2H3,(H,43,46)/b15-13+,18-17+/t34-,35+,36+,38-,39-,40-,41+,42-/m0/s1
BDULRFLUPLTSLA-BSTMDNCPSA-N
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C\C=C\CCCCCC
C42H79NO9
CCCCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCC=CC=CCCCCCC
null
(9E,11E)-N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-2-yl]octadeca-9,11-dienamide
null
null
null
InChI=1S/C22H19N9O4S/c1-13-24-6-7-30(13)22-25-10-14(11-26-22)8-17(32)18-20(36(2,33)34)27-12-31(18)16-5-3-4-15(9-16)19-28-29-21(23)35-19/h3-7,9-12H,8H2,1-2H3,(H2,23,29)
BDUNZBORSGTZSR-UHFFFAOYSA-N
CC1=NC=CN1C1=NC=C(CC(=O)C2=C(N=CN2C2=CC(=CC=C2)C2=NN=C(N)O2)[S](C)(=O)=O)C=N1
C22H19N9O4S
null
null
1-{1-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-4-methanesulfonyl-1H-imidazol-5-yl}-2-[2-(2-methyl-1H-imidazol-1-yl)pyrimidin-5-yl]ethan-1-one
null
null
null
InChI=1S/C30H29N13OS/c31-30-38-27(39-40-30)19-8-5-7-18(12-19)26-25(37-24(45-26)16-43-17-35-41-42-43)29(44)36-22-14-33-28(34-15-22)23-11-4-1-6-20(23)13-32-21-9-2-3-10-21/h1,4-8,11-12,14-15,17,21,32H,2-3,9-10,13,16H2,(H,36,44)(H3,31,38,39,40)
BDUPYCUYFXXCAG-UHFFFAOYSA-N
NC1=NN=C(N1)C1=CC=CC(=C1)C1=C(N=C(CN2C=NN=N2)S1)C(=O)NC1=CN=C(N=C1)C1=C(CNC2CCCC2)C=CC=C1
C30H29N13OS
null
null
5-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-N-(2-{2-[(cyclopentylamino)methyl]phenyl}pyrimidin-5-yl)-2-[(1H-1,2,3,4-tetrazol-1-yl)methyl]-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C14H29OP/c1-4-7-11-16(14-10-15,12-8-5-2)13-9-6-3/h10,14H,4-9,11-13H2,1-3H3
BDUVPYWPLYRTLX-UHFFFAOYSA-N
CCCC[P](CCCC)(CCCC)=CC=O
C14H29OP
CCCCP(=CC=O)(CCCC)CCCC
2-(tributyl-lambda5-phosphanylidene)acetaldehyde
2-(tributyl-λ⁵-phosphanylidene)acetaldehyde
null
null
null
InChI=1S/C23H21N3O4/c1-24-19-11-4-3-10-18(19)23(22(24)27)21(15-7-5-9-17(13-15)30-2)20(26(28)29)14-16-8-6-12-25(16)23/h3-13,20-21H,14H2,1-2H3/t20-,21+,23+/m1/s1
BDUYNXGXXJHNJI-KRTURIJTSA-N
COC1=CC=CC(=C1)[C@H]1[C@@H](CC2=CC=CN2[C@]11C(=O)N(C)C2=CC=CC=C12)[N](=O)=O
C23H21N3O4
null
null
(3R,6'S,7'R)-6'-(3-methoxyphenyl)-1-methyl-7'-nitro-1,2,7',8'-tetrahydro-6'H-spiro[indole-3,5'-indolizin]-2-one
null
null
null
InChI=1S/C8H10O2S2/c1-5-6(9)4-8(7(5)10)11-2-3-12-8/h10H,2-4H2,1H3
BDUZNEYDWUAJTL-UHFFFAOYSA-N
CC1=C(O)C2(CC1=O)SCCS2
C8H10O2S2
null
null
9-hydroxy-8-methyl-1,4-dithiaspiro[4.4]non-8-en-7-one
null
null
null
InChI=1S/C21H17ClF3N5O2S3/c1-29-20(31)30(28-27-29)14-5-4-6-16(33-2)12(14)10-32-15-8-7-11(9-13(15)21(23,24)25)17-18(34-3)26-19(22)35-17/h4-9H,10H2,1-3H3
BDVIPJWHLJKIBU-UHFFFAOYSA-N
CSC1=C(SC(Cl)=N1)C1=CC(=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C21H17ClF3N5O2S3
null
null
1-[2-({4-[2-chloro-4-(methylsulfanyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H23NO9/c1-37-19-5-2-11(6-13(19)10-29)15-3-4-17(30)21-16(15)8-12-7-14-9-18(31)22(26(28)35)25(34)27(14,36)24(33)20(12)23(21)32/h2-6,10,12,14,30-31,33,36H,7-9H2,1H3,(H2,28,35)/t12-,14+,27+/m1/s1
BDVKSPDINMSJQR-AWNXRPDDSA-N
[H][C@@]12CC3=C(C=CC(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)C[C@]1([H])C2)C1=CC(C=O)=C(OC)C=C1
C27H23NO9
null
null
(4aS,5aR,12aS)-7-(3-formyl-4-methoxyphenyl)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
null
{"us":1}
null
InChI=1S/C24H20Cl2F3N5O/c1-2-14-6-7-15(9-20(14)31-33-22(35)19-5-3-4-8-30-19)21-13-23(34-32-21,24(27,28)29)16-10-17(25)12-18(26)11-16/h3-12,31,34H,2,13H2,1H3,(H,33,35)
BDVLRAXKCCIASS-UHFFFAOYSA-N
CCC1=C(NNC(=O)C2=CC=CC=N2)C=C(C=C1)C1=NNC(C1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F
C24H20Cl2F3N5O
null
null
N'-{5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-ethylphenyl}pyridine-2-carbohydrazide
null
null
null
InChI=1S/C18H18BNO6S/c1-13(17(21)25-15-11-7-4-8-12-15)16-18(22)26-19(20(16)27(2,23)24)14-9-5-3-6-10-14/h3-13,16H,1-2H3/t13-,16-/m0/s1
BDVNKGQWRPUSTI-BBRMVZONSA-N
[H][C@@]1([C@H](C)C(=O)OC2=CC=CC=C2)N(B(OC1=O)C1=CC=CC=C1)[S](C)(=O)=O
C18H18BNO6S
[H]C1(C(C)C(=O)OC2=CC=CC=C2)N(B(OC1=O)C1=CC=CC=C1)S(C)(=O)=O
null
phenyl (2S)-2-[(4S)-3-methanesulfonyl-5-oxo-2-phenyl-1,3,2-oxazaborolidin-4-yl]propanoate
null
null
null
InChI=1S/C19H21N5OS/c1-20-19-23-11-16(26-19)13-2-3-14-10-22-17(9-15(14)8-13)24-18(25)12-4-6-21-7-5-12/h2-3,8-12,21H,4-7H2,1H3,(H,20,23)(H,22,24,25)
BDVNZTXFMLROQI-UHFFFAOYSA-N
CNC1=NC=C(S1)C2=CC3=CC(=NC=C3C=C2)NC(=O)C4CCNCC4
C19H21N5OS
CNC1=NC=C(S1)C2=CC3=CC(=NC=C3C=C2)NC(=O)C4CCNCC4
N-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]piperidine-4-carboxamide
N-{6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl}piperidine-4-carboxamide
null
null
null
InChI=1S/C22H29N7OS/c1-13-19(14(2)30-28-13)26-22(31)24-16-11-9-15(10-12-16)23-21-25-18-8-6-5-7-17(18)20(27-21)29(3)4/h5-8,15-16H,9-12H2,1-4H3,(H,23,25,27)(H2,24,26,31)/t15-,16+
BDVUSAFOJMHGTN-IYBDPMFKSA-N
CN(C)C1=NC(N[C@@H]2CC[C@@H](CC2)NC(=S)NC2=C(C)ON=C2C)=NC2=C1C=CC=C2
C22H29N7OS
CN(C)C1=NC(NC2CCC(CC2)NC(=S)NC2=C(C)ON=C2C)=NC2=C1C=CC=C2
null
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4s)-4-{[4-(dimethylamino)quinazolin-2-yl]amino}cyclohexyl]thiourea
null
null
null
InChI=1S/C47H90N16O11S3/c1-28(38(65)63-36(46(73)74)20-27-77-4)56-40(67)33(16-17-37(52)64)61-42(69)31(14-7-10-23-50)58-41(68)30(13-6-9-22-49)59-43(70)32(15-11-24-55-47(53)54)60-45(72)35(19-26-76-3)62-44(71)34(18-25-75-2)57-39(66)29(51)12-5-8-21-48/h28-36H,5-27,48-51H2,1-4H3,(H2,52,64)(H,56,67)(H,57,66)(H,58,68)(H,59,70)...
BDVWKFNXONXFKJ-VXJRNSOOSA-N
CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCCCN)C(O)=O
C47H90N16O11S3
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-4-(methylsulfanyl)butanamido]-4-(methylsulfanyl)butanamido]pentanamido]hexanamido]hexanamido]-4-carbamoylbutanamido]propanamido]-4-(methylsulfanyl)butanoic acid
null
null
null
InChI=1S/C17H20O3.6CO.2Co/c1-20-17(19)12-8-3-2-7-11-16(18)14-13-15-9-5-4-6-10-15;6*1-2;;/h4-6,8-10,12,16,18H,2-3,7,11H2,1H3;;;;;;;;
BDWCAZYQVHPGMP-UHFFFAOYSA-N
COC(=O)C=CCCCCC(O)[C]12#[C]3(C4=CC=CC=C4)[Co]1(C#[O])(C#[O])(C#[O])[Co]23(C#[O])(C#[O])C#[O] |c:16,18,t:14,(,8.13,;1.61,7.19,;2.84,7.91,;2.84,9.33,;4.07,7.19,;5.3,7.91,;6.53,7.19,;7.76,7.91,;8.99,7.19,;10.22,7.91,;11.45,7.19,;12.68,7.91,;11.45,5.78,;11.49,3.8,;14.88,5.76,;16.22,4.98,;17.56,5.76,;17.56,7.3,;16.22,8.07,;...
C23H20Co2O9
COC(=O)C=CCCCCC(O)[C]12#[C]3(C4=CC=CC=C4)[Co]1(C#[O])(C#[O])(C#[O])[Co]23(C#[O])(C#[O])C#[O]
null
methyl 8-[1,1,1,2,2,2-hexakis(hydroxymethyl)-4-phenyl-1,2-dicobaltatricyclo[1.1.0.0²,⁴]but-3-yn-3-yl]-8-hydroxyoct-2-enoate
null
null
null
InChI=1S/C25H24F3N5OS/c1-16-11-22(25(26,27)28)33(31-16)14-23(34)32-9-7-18(8-10-32)24-30-21(15-35-24)20-12-19(13-29-20)17-5-3-2-4-6-17/h2-6,11-13,15,18,29H,7-10,14H2,1H3
BDWCKAUEPRSOLK-UHFFFAOYSA-N
CC1=NN(CC(=O)N2CCC(CC2)C2=NC(=CS2)C2=CC(=CN2)C2=CC=CC=C2)C(=C1)C(F)(F)F
C25H24F3N5OS
null
null
2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1-{4-[4-(4-phenyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl}ethan-1-one
null
null
null
InChI=1S/C17H21Cl3N2O3/c1-3-4-7-24-15-6-5-12(9-14(15)18)8-13(23)10-25-22-11(2)21-16(19)17(22)20/h5-6,9,13,23H,3-4,7-8,10H2,1-2H3
BDWDOHMOQDDUOK-UHFFFAOYSA-N
CCCCOC1=C(Cl)C=C(CC(O)CON2C(C)=NC(Cl)=C2Cl)C=C1
C17H21Cl3N2O3
null
null
1-(4-butoxy-3-chlorophenyl)-3-[(4,5-dichloro-2-methyl-1H-imidazol-1-yl)oxy]propan-2-ol
null
null
null
InChI=1S/C28H32F4N4O3S/c1-33-18-9-11-24(22(29)14-18)35-23-7-4-8-26-21(23)15-19(36(26)17-28(30,31)32)6-5-13-34-25-12-10-20(40(3,37)38)16-27(25)39-2/h4,7-8,10,12,15-16,18,22,24,33-35H,9,11,13-14,17H2,1-3H3/t18-,22+,24+/m0/s1
BDWMVGHFHFTYJF-KUWBRRTOSA-N
CN[C@H]1CC[C@H]([C@@H](C1)F)NC2=C3C=C(N(C3=CC=C2)CC(F)(F)F)C#CCNC4=C(C=C(C=C4)S(=O)(=O)C)OC
C28H32F4N4O3S
CNC1CCC(C(C1)F)NC2=C3C=C(N(C3=CC=C2)CC(F)(F)F)C#CCNC4=C(C=C(C=C4)S(=O)(=O)C)OC
(1R,2R,4S)-2-fluoro-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N-methylcyclohexane-1,4-diamine
(1R,2R,4S)-2-fluoro-N1-(2-{3-[(4-methanesulfonyl-2-methoxyphenyl)amino]prop-1-yn-1-yl}-1-(2,2,2-trifluoroethyl)-1H-indol-4-yl)-N4-methylcyclohexane-1,4-diamine
null
null
null
InChI=1S/C15H16ClF3N4O4S/c1-23(2)13(22-27-28(24,25)8-4-7-16)11-6-3-5-10(9-11)12-20-14(26-21-12)15(17,18)19/h3,5-6,9H,4,7-8H2,1-2H3
BDWOSHJKHSRYIP-UHFFFAOYSA-N
CN(C)C(=NO[S](=O)(=O)CCCCl)C1=CC=CC(=C1)C1=NOC(=N1)C(F)(F)F
C15H16ClF3N4O4S
null
null
[(dimethylamino)({3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl})methylidene]amino 3-chloropropane-1-sulfonate
null
null
null
InChI=1S/C19H16N4O2/c1-12-3-5-13(6-4-12)18(24)17-16(11-20)19(21)23(22-17)14-7-9-15(25-2)10-8-14/h3-10H,21H2,1-2H3
BDWOSJLHCADZKJ-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(=O)C2=NN(C(=C2C#N)N)C3=CC=C(C=C3)OC
C19H16N4O2
CC1=CC=C(C=C1)C(=O)C2=NN(C(=C2C#N)N)C3=CC=C(C=C3)OC
5-amino-1-(4-methoxyphenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile
5-amino-1-(4-methoxyphenyl)-3-(4-methylbenzoyl)-1H-pyrazole-4-carbonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004297","CHEMONTID:0002019","CHEMONTID:0003999","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0001091","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0003940","CHEMONTID:000...
{"us":1}
null
InChI=1S/C19H24ClN5Si/c1-24(16-6-7-16)23-19(12-25-14-21-13-22-25)17-8-5-15(11-18(17)20)9-10-26(2,3)4/h5,8,11,13-14,16H,6-7,12H2,1-4H3
BDWPZLSWYHPSTQ-UHFFFAOYSA-N
CN(N=C(CN1C=NC=N1)C1=C(Cl)C=C(C=C1)C#C[Si](C)(C)C)C1CC1
C19H24ClN5Si
null
null
1-(2-{2-chloro-4-[2-(trimethylsilyl)ethynyl]phenyl}-2-(2-cyclopropyl-2-methylhydrazin-1-ylidene)ethyl)-1H-1,2,4-triazole
null
null
null
InChI=1S/C25H22F3N5/c1-24(2,18-14-29-16-30-15-18)23(32-33(3)22-7-5-19(26)12-20(22)27)21-6-4-17(13-31-21)8-9-25(28)10-11-25/h4-7,12-16H,10-11H2,1-3H3
BDWQUCKVYLVPGU-UHFFFAOYSA-N
CN(N=C(C1=CC=C(C=N1)C#CC1(F)CC1)C(C)(C)C1=CN=CN=C1)C1=C(F)C=C(F)C=C1
C25H22F3N5
null
null
5-{1-[2-(2,4-difluorophenyl)-2-methylhydrazin-1-ylidene]-1-{5-[2-(1-fluorocyclopropyl)ethynyl]pyridin-2-yl}-2-methylpropan-2-yl}pyrimidine
null
null
null
InChI=1S/C29H26FN3O2S/c1-34-21-11-6-18(7-12-21)26-23-5-3-4-16-32-25-17-19(30)8-15-24(25)33(29(23)32)27(26)28(36)31-20-9-13-22(35-2)14-10-20/h6-15,17H,3-5,16H2,1-2H3,(H,31,36)
BDWREIXYSKQCCL-UHFFFAOYSA-N
COC1=CC=C(NC(=S)C2=C(C3=C4N(CCCC3)C3=CC(F)=CC=C3N24)C2=CC=C(OC)C=C2)C=C1
C29H26FN3O2S
null
null
12-fluoro-N,3-bis(4-methoxyphenyl)-1,9-diazatetracyclo[7.6.1.0⁴,¹⁶.0¹⁰,¹⁵]hexadeca-2,4(16),10,12,14-pentaene-2-carbothioamide
null
null
null
InChI=1S/C33H41NO6/c1-4-39-32(37)26-20-18-25(19-21-26)15-11-9-7-5-6-8-10-14-22-40-33(38)29(23-24(2)3)34-30(35)27-16-12-13-17-28(27)31(34)36/h9,11-13,16-21,24,29H,4-8,10,14-15,22-23H2,1-3H3/b11-9+/t29-/m0/s1
BDWSOMYMCIMSTH-KENNHUPKSA-N
CCOC(=O)C1=CC=C(C\C=C\CCCCCCCOC(=O)[C@H](CC(C)C)N2C(=O)C3=CC=CC=C3C2=O)C=C1
C33H41NO6
CCOC(=O)C1=CC=C(CC=CCCCCCCCOC(=O)C(CC(C)C)N2C(=O)C3=CC=CC=C3C2=O)C=C1
ethyl 4-[(E)-10-[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxydec-2-enyl]benzoate
ethyl 4-[(2E)-10-{[(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-methylpentanoyl]oxy}dec-2-en-1-yl]benzoate
null
null
null
InChI=1S/C12H18F3N3OS/c1-2-3-7-20-9-5-4-6-18(8-9)11-16-10(19-17-11)12(13,14)15/h9H,2-8H2,1H3
BDWXTYABHXTTIG-UHFFFAOYSA-N
CCCCSC1CCCN(C1)C1=NOC(=N1)C(F)(F)F
C12H18F3N3OS
null
null
3-(butylsulfanyl)-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidine
null
null
null
InChI=1S/C21H28N2O3/c1-13(2)22(14(3)4)20(26)21(5)11-16-17(12-21)19(25)23(18(16)24)15-9-7-6-8-10-15/h6-10,13-14,16-17H,11-12H2,1-5H3/t16-,17+,21+
BDXAOVFFIRMOSU-LFUKPOHLSA-N
[H][C@@]12C[C@@](C)(C[C@]1([H])C(=O)N(C2=O)C1=CC=CC=C1)C(=O)N(C(C)C)C(C)C
C21H28N2O3
null
null
(3aR,5R,6aS)-5-methyl-1,3-dioxo-2-phenyl-N,N-bis(propan-2-yl)-octahydrocyclopenta[c]pyrrole-5-carboxamide
null
null
null
InChI=1S/C32H45N5O4S/c1-31(2,3)16-23(29(40)37-17-22(32(4,5)6)27-26(37)25(38)18-41-27)33-28(39)21-10-8-20(9-11-21)24-19-42-30(34-24)36-14-12-35(7)13-15-36/h8-11,19,22-23,26-27H,12-18H2,1-7H3,(H,33,39)/t22-,23+,26-,27-/m1/s1
BDXBXWPLUMARKT-QGNCETNGSA-N
[H][C@]12OCC(=O)[C@@]1([H])N(C[C@H]2C(C)(C)C)C(=O)[C@H](CC(C)(C)C)NC(=O)C1=CC=C(C=C1)C1=CSC(=N1)N1CCN(C)CC1
C32H45N5O4S
CC(C)(C)CC(C(=O)N1CC(C2C1C(=O)CO2)C(C)(C)C)NC(=O)C3=CC=C(C=C3)C4=CSC(=N4)N5CCN(CC5)C
N-[(2S)-1-[(3aS,6R,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
N-[(2S)-1-[(3aS,6R,6aR)-6-tert-butyl-3-oxo-hexahydro-2H-furo[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
{"alternativeParents":["CHEMONTID:0000179","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0003359","CHEMONTID:0000321","CHEMONTID:0003901","CHEMONTID:0001918","CHEMONTID:0003023","CHEMONTID:0002634","CHEMONTID:0003358","CHEMONTID:0001982","CHEMONTID:0004003","CHEMONTID:0001967","CHEMONTID:0004144","CHEMONTID:000166...
{"ep":1,"jp":2,"us":2}
null
InChI=1S/C65H46N2O/c1-65(2)56-26-12-8-24-54(56)62-50-22-6-7-23-52(50)63(65)55-40-45(36-38-51(55)62)66(57-27-13-9-19-46(57)42-17-4-3-5-18-42)44-34-31-41(32-35-44)43-33-37-48-47-20-10-14-28-58(47)67(60(48)39-43)59-29-16-25-53-49-21-11-15-30-61(49)68-64(53)59/h3-40,62-63H,1-2H3
BDXCZDFRYVPYFJ-UHFFFAOYSA-N
CC1(C)C2C3=CC=CC=C3C(C3=CC=C(C=C23)N(C2=CC=C(C=C2)C2=CC=C3C(=C2)N(C2=CC=CC=C32)C2=C3OC4=CC=CC=C4C3=CC=C2)C2=C(C=CC=C2)C2=CC=CC=C2)C2=CC=CC=C12
C65H46N2O
null
null
N-{[1,1'-biphenyl]-2-yl}-8,8-dimethyl-N-[4-(9-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-9H-carbazol-2-yl)phenyl]pentacyclo[7.6.6.0²,⁷.0¹⁰,¹⁵.0¹⁶,²¹]henicosa-2,4,6,10,12,14,16,18,20-nonaen-12-amine
null
null
null
InChI=1S/C28H32N6O2S/c1-7-8-13-37-22-10-12-24(20(15-22)18-29)31-33-26-17-27(35-5)25(16-28(26)36-6)32-30-23-11-9-21(34(3)4)14-19(23)2/h9-12,14-17H,7-8,13H2,1-6H3
BDXKCMHXQGIWAY-UHFFFAOYSA-N
CCCCSC1=CC(C#N)=C(C=C1)N=NC1=C(OC)C=C(N=NC2=C(C)C=C(C=C2)N(C)C)C(OC)=C1
C28H32N6O2S
CCCCSC1=CC(C#N)=C(C=C1)N=NC1=C(OC)C=C(N=NC2=C(C)C=C(C=C2)N(C)C)C(OC)=C1
null
5-(butylsulfanyl)-2-[2-(4-{2-[4-(dimethylamino)-2-methylphenyl]diazen-1-yl}-2,5-dimethoxyphenyl)diazen-1-yl]benzonitrile
null
null
null
InChI=1S/C15H13F4NO3S/c1-3-24(21,22)13-8-20-7-12(16)14(13)23-10-4-5-11(9(2)6-10)15(17,18)19/h4-8H,3H2,1-2H3
BDXLUDZRSKEFOS-UHFFFAOYSA-N
CC[S](=O)(=O)C1=CN=CC(F)=C1OC1=CC(C)=C(C=C1)C(F)(F)F
C15H13F4NO3S
null
null
3-(ethanesulfonyl)-5-fluoro-4-[3-methyl-4-(trifluoromethyl)phenoxy]pyridine
null
null
null
InChI=1S/C36H62N10O14/c1-16(2)12-23(45-35(58)25(15-47)42-27(49)14-37)34(57)41-20(7)30(53)43-21(8-10-26(38)48)33(56)44-22(9-11-28(50)51)32(55)40-18(5)29(52)39-19(6)31(54)46-24(36(59)60)13-17(3)4/h16-25,47H,8-15,37H2,1-7H3,(H2,38,48)(H,39,52)(H,40,55)(H,41,57)(H,42,49)(H,43,53)(H,44,56)(H,45,58)(H,46,54)(H,50,51)(H,59,60...
BDXNDESHNCKQPA-PRQSBNOCSA-N
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CN)C(O)=O
C36H62N10O14
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-hydroxypropanamido]-4-methylpentanamido]propanamido]-4-carbamoylbutanamido]-4-carboxybutanamido]propanamido]propanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C23H26N2O4/c1-5-9-15-12-13-16-17(10-8-11-18(16)28-4)21(15)22-19(29-20(26)6-2)14-24-25(7-3)23(22)27/h8,10-14H,5-7,9H2,1-4H3
BDXOSHHHJGYMFV-UHFFFAOYSA-N
CCCC1=C(C2=C(C=C1)C(OC)=CC=C2)C1=C(OC(=O)CC)C=NN(CC)C1=O
C23H26N2O4
null
null
1-ethyl-5-(5-methoxy-2-propylnaphthalen-1-yl)-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C23H22Cl2N4O2/c24-17-8-9-18-19(20(17)25)23(14-6-7-14,11-10-16-5-2-12-31-16)13-29(15-3-1-4-15)22(27-18)28-21(26)30/h2,5,8-9,12,14-15H,1,3-4,6-7,13H2,(H3,26,27,28,30)/t23-/m0/s1
BDXRHHVSHURZDW-QHCPKHFHSA-N
NC(=O)NC1=NC2=CC=C(Cl)C(Cl)=C2[C@](CN1C1CCC1)(C#CC1=CC=CO1)C1CC1
C23H22Cl2N4O2
null
null
[(5R)-6,7-dichloro-3-cyclobutyl-5-cyclopropyl-5-[2-(furan-2-yl)ethynyl]-4,5-dihydro-3H-1,3-benzodiazepin-2-yl]urea
null
null
null
InChI=1S/C21H24N2O4S2/c1-11-10-28-21(29-11)7-15(8-21)23-12(2)22-9-16(19(23)25)20(26)27-18-6-17(24)13-3-4-14(18)5-13/h6,9,11,13-15H,3-5,7-8,10H2,1-2H3
BDXSBAZTNFWOJZ-UHFFFAOYSA-N
CC1CSC2(CC(C2)N2C(C)=NC=C(C(=O)OC3=CC(=O)C4CCC3C4)C2=O)S1
C21H24N2O4S2
null
null
4-oxobicyclo[3.2.1]oct-2-en-2-yl 2-methyl-1-{6-methyl-5,8-dithiaspiro[3.4]octan-2-yl}-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C15H13FN2O/c1-19-15-10-18-7-6-13(15)14(16)8-11-2-4-12(9-17)5-3-11/h2-7,10,14H,8H2,1H3
BDXSTLFDRGLCQU-UHFFFAOYSA-N
COC1=CN=CC=C1C(F)CC1=CC=C(C=C1)C#N
C15H13FN2O
null
null
4-[2-fluoro-2-(3-methoxypyridin-4-yl)ethyl]benzonitrile
null
null
null
InChI=1S/C17H16F2N4O2/c1-23(2)10-5-3-9(4-6-10)16-21-13-8-11(25-17(18)19)7-12(15(20)24)14(13)22-16/h3-8,17H,1-2H3,(H2,20,24)(H,21,22)
BDXSXUUTSOZUFP-UHFFFAOYSA-N
CN(C)C1=CC=C(C=C1)C1=NC2=CC(OC(F)F)=CC(C(N)=O)=C2N1
C17H16F2N4O2
null
null
5-(difluoromethoxy)-2-[4-(dimethylamino)phenyl]-1H-1,3-benzodiazole-7-carboxamide
null
null
null
InChI=1S/C21H21FN4O4/c1-25(9-10-27)19(28)13-30-17-4-2-3-14(11-17)20(29)18-12-24-26(21(18)23)16-7-5-15(22)6-8-16/h2-8,11-12,27H,9-10,13,23H2,1H3
BDXTTXKUAPSKBC-UHFFFAOYSA-N
CN(CCO)C(=O)COC1=CC=CC(=C1)C(=O)C1=C(N)N(N=C1)C1=CC=C(F)C=C1
C21H21FN4O4
CN(CCO)C(=O)COC1=CC=CC(=C1)C(=O)C2=C(N(N=C2)C3=CC=C(C=C3)F)N
2-[3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenoxy]-N-(2-hydroxyethyl)-N-methylacetamide
2-{3-[5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenoxy}-N-(2-hydroxyethyl)-N-methylacetamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004297","CHEMONTID:0002019","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0003890","CHEMONTID:0000347","CHEMONTID:0002460","CHEMONTID:0004139","CHEMONTID:000...
{"wo":2,"ca":1,"us":1}
null
InChI=1S/C18H35N3O4.C2HF3O2/c1-8-12(6)15(18(24)25-7)21-16(22)13(9-10(2)3)20-17(23)14(19)11(4)5;3-2(4,5)1(6)7/h10-15H,8-9,19H2,1-7H3,(H,20,23)(H,21,22);(H,6,7)/t12-,13-,14-,15-;/m0./s1
BDXUTVJABHQEOD-WFGXUCIJSA-N
OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)C(=O)OC
C20H36F3N3O6
null
null
methyl (2S,3S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanamido]-3-methylpentanoate; trifluoroacetic acid
null
null
null
InChI=1S/C16H10Br2ClFN2O5/c17-8-4-21-14(22-5-8)27-11-2-9(20)1-10-12(11)16(24,13(23)26-10)25-6-7-3-15(7,18)19/h1-2,4-5,7,24H,3,6H2
BDXUWGDPQDNPCJ-UHFFFAOYSA-N
OC1(OCC2CC2(Cl)Br)C(=O)OC2=CC(F)=CC(OC3=NC=C(Br)C=N3)=C12
C16H10Br2ClFN2O5
null
null
3-[(2-bromo-2-chlorocyclopropyl)methoxy]-4-[(5-bromopyrimidin-2-yl)oxy]-6-fluoro-3-hydroxy-2,3-dihydro-1-benzofuran-2-one
null
null
null
InChI=1S/C5H5ClN2O/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3
BDXYNMVQMBCTDB-UHFFFAOYSA-N
COC1=NC(=NC=C1)Cl
C5H5ClN2O
COC1=NC(=NC=C1)Cl
2-chloro-4-methoxypyrimidine
2-chloro-4-methoxypyrimidine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004531","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"substituents":["Alkyl aryl ether","Halopyrimidine","2-halopyrimidine","Aryl chloride","Aryl halide","Pyrimidine"...
{"de":8,"no":12,"fi":1,"il":3,"tw":16,"in":14,"jp":43,"za":2,"cn":36,"ep":90,"co":1,"cr":4,"br":1,"sg":5,"wo":75,"gb":1,"ea":1,"ca":54,"us":191}
null
InChI=1S/C27H32N4O7/c1-15(24(33)28-14-38-18(4)32)29-25(34)16(2)30-26(35)17(3)31-27(36)37-13-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-12,15-17,23H,13-14H2,1-4H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)
BDXYTGGGJKMRKA-UHFFFAOYSA-N
CC(C(=O)NCOC(=O)C)NC(=O)C(C)NC(=O)C(C)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
C27H32N4O7
CC(C(=O)NCOC(=O)C)NC(=O)C(C)NC(=O)C(C)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoylamino]propanoylamino]methyl acetate
(2-{2-[2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanamido]propanamido}propanamido)methyl acetate
null
null
null
InChI=1S/C35H37FN4O7/c1-23(2)46-34(43)45-22-44-33(42)35(32(41)39(3)4)16-18-40(19-17-35)21-24-10-12-26(13-11-24)30-37-31(47-38-30)27-14-15-28(29(36)20-27)25-8-6-5-7-9-25/h5-15,20,23H,16-19,21-22H2,1-4H3
BDYBIZAAKXKHPH-UHFFFAOYSA-N
CC(C)OC(=O)OCOC(=O)C1(CCN(CC1)CC2=CC=C(C=C2)C3=NOC(=N3)C4=CC(=C(C=C4)C5=CC=CC=C5)F)C(=O)N(C)C
C35H37FN4O7
CC(C)OC(=O)OCOC(=O)C1(CCN(CC1)CC2=CC=C(C=C2)C3=NOC(=N3)C4=CC(=C(C=C4)C5=CC=CC=C5)F)C(=O)N(C)C
propan-2-yloxycarbonyloxymethyl 4-(dimethylcarbamoyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylate
{[(propan-2-yloxy)carbonyl]oxy}methyl 4-(dimethylcarbamoyl)-1-{[4-(5-{2-fluoro-[1,1'-biphenyl]-4-yl}-1,2,4-oxadiazol-3-yl)phenyl]methyl}piperidine-4-carboxylate
null
{"ca":1,"jp":2,"us":1}
null
InChI=1S/C24H31ClN8O4/c25-20-22(27)32-21(26)19(31-20)23(37)33-24(28)29-12-4-3-5-13-8-9-16(15-7-2-1-6-14(13)15)30-17(34)10-11-18(35)36/h8-9H,1-7,10-12H2,(H,30,34)(H,35,36)(H4,26,27,32)(H3,28,29,33,37)
BDYCBWYTNCQYLU-UHFFFAOYSA-N
NC1=NC(N)=C(Cl)N=C1C(=O)NC(=N)NCCCCC1=C2CCCCC2=C(NC(=O)CCC(O)=O)C=C1
C24H31ClN8O4
null
null
3-({4-[4-({[(3,5-diamino-6-chloropyrazin-2-yl)formamido]methanimidoyl}amino)butyl]-5,6,7,8-tetrahydronaphthalen-1-yl}carbamoyl)propanoic acid
null
null
null
InChI=1S/C16H14N4OS/c1-20-9-10(11-4-2-3-5-13(11)20)8-12-14(18-19-15(12)21)16-17-6-7-22-16/h2-7,9,12H,8H2,1H3,(H,19,21)
BDYMZMIYOGSTFW-UHFFFAOYSA-N
CN1C=C(CC2C(=O)NN=C2C2=NC=CS2)C2=CC=CC=C12
C16H14N4OS
Cn1cc(CC2C(=O)NN=C2c2nccs2)c2ccccc21
4-[(1-methylindol-3-yl)methyl]-3-(1,3-thiazol-2-yl)-1,4-dihydropyrazol-5-one
4-[(1-methyl-1H-indol-3-yl)methyl]-3-(1,3-thiazol-2-yl)-4,5-dihydro-1H-pyrazol-5-one
{"alternativeParents":["CHEMONTID:0004196","CHEMONTID:0000205","CHEMONTID:0002809","CHEMONTID:0002448","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0000265","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004197","intermediateNodes":[...
null
null
InChI=1S/C17H16N4O.CH2O3/c1-12-18-16(13-6-4-3-5-7-13)21-17(19-12)20-14-8-10-15(22-2)11-9-14;2-1(3)4/h3-11H,1-2H3,(H,18,19,20,21);(H2,2,3,4)
BDYOBCOYAQINTR-UHFFFAOYSA-N
OC(O)=O.COC1=CC=C(NC2=NC(=NC(C)=N2)C2=CC=CC=C2)C=C1
C18H18N4O4
null
null
N-(4-methoxyphenyl)-4-methyl-6-phenyl-1,3,5-triazin-2-amine; carbonic acid
null
null
null
InChI=1S/C30H31N3O8/c1-4-21-15-20(16-24(32-18(2)34)27(35)31-17-19-9-12-22(41-3)13-10-19)11-14-25(21)33(28(36)30(39)40)26-8-6-5-7-23(26)29(37)38/h5-15,24H,4,16-17H2,1-3H3,(H,31,35)(H,32,34)(H,37,38)(H,39,40)
BDYPBMLRCYCFPU-UHFFFAOYSA-N
CCC1=C(C=CC(CC(NC(C)=O)C(=O)NCC2=CC=C(OC)C=C2)=C1)N(C(=O)C(O)=O)C1=C(C=CC=C1)C(O)=O
C30H31N3O8
CCc1cc(CC(NC(C)=O)C(=O)NCc2ccc(OC)cc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
2-[4-[2-acetamido-3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
2-{1-carboxy-N-[4-(2-acetamido-2-{[(4-methoxyphenyl)methyl]carbamoyl}ethyl)-2-ethylphenyl]formamido}benzoic acid
{"alternativeParents":["CHEMONTID:0004361","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0000188","CHEMONTID:0000285","CHEMONTID:0002565","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0000331","CHEMONTID:0003922","CHEMONTID:0001664","CHEMONTID:000389...
null
null
InChI=1S/C21H17Br2Cl2F3N2O4/c1-30(20(32)21(26,27)28)13-4-2-12(3-5-13)19(31)29-7-9-34-18-15(24)10-14(11-16(18)25)33-8-6-17(22)23/h2-6,10-11H,7-9H2,1H3,(H,29,31)
BDYRBIHLSVGOFM-UHFFFAOYSA-N
CN(C(=O)C(F)(F)F)C1=CC=C(C=C1)C(=O)NCCOC1=C(Cl)C=C(OCC=C(Br)Br)C=C1Cl
C21H17Br2Cl2F3N2O4
null
null
N-(2-{2,6-dichloro-4-[(3,3-dibromoprop-2-en-1-yl)oxy]phenoxy}ethyl)-4-(2,2,2-trifluoro-N-methylacetamido)benzamide
null
null
null
InChI=1S/2C4H12N.3Cd.6Cl.H2O3Se/c2*1-5(2,3)4;;;;;;;;;;1-4(2)3/h2*1-4H3;;;;;;;;;;(H2,1,2,3)/q2*+1;3*+2;6*-1;/p-2
BDYRRYMBACTXIB-UHFFFAOYSA-L
C[N+](C)(C)C.C[N+](C)(C)C.[Cl-][Cd++]1([Cl-])[O-]2[Se]3=[O]([Cd++]2([Cl-])[Cl-])[Cd++]([Cl-])([Cl-])[O-]13
C8H24Cd3Cl6N2O3Se
null
null
null
null
null
null
InChI=1S/C20H19Cl2N3O2S/c1-11(2)26-13-9-7-12(8-10-13)16(20(28)23-3)19-24-18(25-27-19)17-14(21)5-4-6-15(17)22/h4-11,16H,1-3H3,(H,23,28)
BDYSGPPEJACCDK-UHFFFAOYSA-N
CNC(=S)C(C1=NC(=NO1)C1=C(Cl)C=CC=C1Cl)C1=CC=C(OC(C)C)C=C1
C20H19Cl2N3O2S
CNC(=S)C(C1=NC(=NO1)C1=C(Cl)C=CC=C1Cl)C1=CC=C(OC(C)C)C=C1
null
2-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-2-[4-(propan-2-yloxy)phenyl]ethanethioamide
null
null
null
InChI=1S/C27H26Cl3NO5/c1-13-21(25(32)34-5)23(17-10-15(28)11-18(29)24(17)30)22(14(2)31-13)26(33)35-20-12-27(3,4)36-19-9-7-6-8-16(19)20/h6-11,20,23,31H,12H2,1-5H3/t20-,23-/m1/s1
BDYXJLNTWVIENB-NFBKMPQASA-N
COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=C(Cl)C(Cl)=CC(Cl)=C1)C(=O)O[C@@H]1CC(C)(C)OC2=CC=CC=C12
C27H26Cl3NO5
null
null
3-(4R)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl 5-methyl (4R)-2,6-dimethyl-4-(2,3,5-trichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
null
null
null
InChI=1S/C16H13FO5.C4H11N.Na/c1-22-12-8-4-6-10(9-5-2-3-7-11(9)17)13(12)14(15(18)19)16(20)21;1-3-5-4-2;/h2-8,14H,1H3,(H,18,19)(H,20,21);5H,3-4H2,1-2H3;
BDYYIRXNUMPKGN-UHFFFAOYSA-N
[Na].CCNCC.COC1=CC=CC(C2=C(F)C=CC=C2)=C1C(C(O)=O)C(O)=O
C20H24FNNaO5
null
null
2-{2'-fluoro-3-methoxy-[1,1'-biphenyl]-2-yl}propanedioic acid diethylamine sodium
null
null
null
InChI=1S/C22H20BrF3N6O2/c1-12-6-5-7-17(32-21(33)30(4)28-29-32)15(12)10-34-19-8-13(2)18(9-16(19)22(24,25)26)31-11-27-14(3)20(31)23/h5-9,11H,10H2,1-4H3
BDZGGGVDIZYWAK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(N3C=NC(C)=C3Br)C(C)=C2)C(F)(F)F)C(C)=CC=C1
C22H20BrF3N6O2
null
null
1-(2-{[4-(5-bromo-4-methyl-1H-imidazol-1-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H14BrClF3N5O3/c1-8(2)24-17(30)14-13(15(31-27-14)18(21,22)23)25-16(29)11-7-12(19)26-28(11)10-6-4-3-5-9(10)20/h3-8H,1-2H3,(H,24,30)(H,25,29)
BDZGKQXIBOXLDI-UHFFFAOYSA-N
CC(C)NC(=O)C1=NOC(=C1NC(=O)C1=CC(Br)=NN1C1=C(Cl)C=CC=C1)C(F)(F)F
C18H14BrClF3N5O3
null
null
4-[3-bromo-1-(2-chlorophenyl)-1H-pyrazole-5-amido]-N-(propan-2-yl)-5-(trifluoromethyl)-1,2-oxazole-3-carboxamide
null
null
null
InChI=1S/C10H9N3O4/c14-10-12(4-5-17-10)11-7-8-2-1-3-9(6-8)13(15)16/h1-3,6-7H,4-5H2
BDZIUUUAWQFFPW-UHFFFAOYSA-N
O=C1OCCN1N=CC1=CC(=CC=C1)[N](=O)=O
C10H9N3O4
C1COC(=O)N1N=CC2=CC(=CC=C2)[N+](=O)[O-]
3-[(3-nitrophenyl)methylideneamino]-1,3-oxazolidin-2-one
3-{[(3-nitrophenyl)methylidene]amino}-1,3-oxazolidin-2-one
null
null
null
InChI=1S/C20H16BrFN4OS2/c1-12-8-13(22)6-7-15(12)19-9-14(10-29-19)28-11-16-17(21)4-3-5-18(16)26-20(27)25(2)23-24-26/h3-10H,11H2,1-2H3
BDZKLKURPRVURX-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=CSC(=C2)C2=C(C)C=C(F)C=C2)C(Br)=CC=C1
C20H16BrFN4OS2
null
null
1-[3-bromo-2-({[5-(4-fluoro-2-methylphenyl)thiophen-3-yl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H26O3/c1-5-16-14(17-6-2)10-12(3)8-7-9-13(4)11-15/h9,11-12,14H,5-8,10H2,1-4H3/b13-9+/t12-/m1/s1
BDZNGALAORGLRH-AUWXEVLLSA-N
CCOC(C[C@H](C)CC\C=C(/C)C=O)OCC
C14H26O3
CCOC(CC(C)CCC=C(C)C=O)OCC
null
(2E,6R)-8,8-diethoxy-2,6-dimethyloct-2-enal
null
null
null
InChI=1S/C19H12I2O7/c1-8(22)26-11-5-3-10(4-6-11)13-7-12(24)14-17(25)15(20)19(27-9(2)23)16(21)18(14)28-13/h3-7,25H,1-2H3
BDZNHOPXYMDLRW-UHFFFAOYSA-N
CC(=O)OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(I)=C(OC(C)=O)C(I)=C2O1
C19H12I2O7
null
null
4-[7-(acetyloxy)-5-hydroxy-6,8-diiodo-4-oxo-4H-chromen-2-yl]phenyl acetate
null
null
null
InChI=1S/C18H26N2O2S/c1-12-10-13(11-23-12)15-8-9-19-17(21)16(15)18(22)20-14-6-4-2-3-5-7-14/h10-11,14-16H,2-9H2,1H3,(H,19,21)(H,20,22)
BDZSJAXNRKWDSE-UHFFFAOYSA-N
CC1=CC(=CS1)C1CCNC(=O)C1C(=O)NC1CCCCCC1
C18H26N2O2S
null
null
N-cycloheptyl-4-(5-methylthiophen-3-yl)-2-oxopiperidine-3-carboxamide
null
null
null
InChI=1S/C21H24INO7S/c1-13-9-11-16(12-10-13)31(26,27)23(14(2)20(24)28-4)17-7-6-8-18(19(17)22)30-15(3)21(25)29-5/h6-12,14-15H,1-5H3/t14-,15-/m1/s1
BDZUUHDODGMYRI-HUUCEWRRSA-N
COC(=O)[C@@H](C)OC1=CC=CC(N([C@H](C)C(=O)OC)[S](=O)(=O)C2=CC=C(C)C=C2)=C1I
C21H24INO7S
null
null
methyl (2R)-2-(2-iodo-3-{N-[(2R)-1-methoxy-1-oxopropan-2-yl]4-methylbenzenesulfonamido}phenoxy)propanoate
null
null
null
InChI=1S/C23H26N8O3/c1-25-12-20-27-23(31(28-20)16-8-9-17-19(11-16)34-29-22(17)24)18(32)10-14-4-6-15(7-5-14)30(3)21(33)13-26-2/h4-9,11,25-26H,10,12-13H2,1-3H3,(H2,24,29)
BDZZSQALSHKTRM-UHFFFAOYSA-N
CNCC(=O)N(C)C1=CC=C(CC(=O)C2=NC(CNC)=NN2C2=CC=C3C(N)=NOC3=C2)C=C1
C23H26N8O3
CNCC(=O)N(C)C1=CC=C(CC(=O)C2=NC(CNC)=NN2C2=CC=C3C(N)=NOC3=C2)C=C1
null
N-(4-{2-[1-(3-amino-1,2-benzoxazol-6-yl)-3-[(methylamino)methyl]-1H-1,2,4-triazol-5-yl]-2-oxoethyl}phenyl)-N-methyl-2-(methylamino)acetamide
null
null
null
InChI=1S/C17H24N4O.ClH/c1-4-10-21(11-5-2)17-19-12(3)15(18)16(20-17)13-8-6-7-9-14(13)22;/h6-9,22H,4-5,10-11,18H2,1-3H3;1H
BEACAMBKHNHQMB-UHFFFAOYSA-N
Cl.CCCN(CCC)C1=NC(C)=C(N)C(=N1)C1=C(O)C=CC=C1
C17H25ClN4O
null
null
2-[5-amino-2-(dipropylamino)-6-methylpyrimidin-4-yl]phenol hydrochloride
null
null
null
InChI=1S/C24H18Cl3F3N4O5/c1-2-39-21(36)14-11-33(13-8-16(25)19(17(26)9-13)32-7-6-31-22(32)37)23(38)34(20(14)35)10-12-4-3-5-15(18(12)27)24(28,29)30/h3-5,8-9,11H,2,6-7,10H2,1H3,(H,31,37)
BEACBSDQTZFXSK-UHFFFAOYSA-N
CCOC(=O)C1=CN(C(=O)N(C1=O)CC2=C(C(=CC=C2)C(F)(F)F)Cl)C3=CC(=C(C(=C3)Cl)N4CCNC4=O)Cl
C24H18Cl3F3N4O5
CCOC(=O)C1=CN(C(=O)N(C1=O)CC2=C(C(=CC=C2)C(F)(F)F)Cl)C3=CC(=C(C(=C3)Cl)N4CCNC4=O)Cl
ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3,5-dichloro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidine-5-carboxylate
ethyl 3-{[2-chloro-3-(trifluoromethyl)phenyl]methyl}-1-[3,5-dichloro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
null
{"jp":1,"cn":1,"ep":1,"us":1}
null
InChI=1S/C20H8F9IN8O/c21-18(22,23)12-11(31-5-6-32-12)14(39)34-10-4-2-1-3-8(10)9-7-33-17(35-13(9)30)38-16(20(27,28)29)36-15(37-38)19(24,25)26/h1-7H,(H,34,39)
BEADEFJKQKKGFJ-UHFFFAOYSA-N
FC(F)(F)C1=NN(C(=N1)C(F)(F)F)C1=NC=C(C(I)=N1)C1=C(NC(=O)C2=NC=CN=C2C(F)(F)F)C=CC=C1
C20H8F9IN8O
FC(F)(F)C1=NN(C(=N1)C(F)(F)F)C1=NC=C(C(I)=N1)C1=C(NC(=O)C2=NC=CN=C2C(F)(F)F)C=CC=C1
null
N-(2-{2-[3,5-bis(trifluoromethyl)-1H-1,2,4-triazol-1-yl]-4-iodopyrimidin-5-yl}phenyl)-3-(trifluoromethyl)pyrazine-2-carboxamide
null
null
null
InChI=1S/C49H84N6O8.Gd/c1-40(2)16-13-19-43(5)22-14-20-41(3)17-9-10-18-42(4)21-15-23-44(6)24-25-45(56)50-26-11-7-8-12-27-51-46(57)36-52-28-30-53(37-47(58)59)32-34-55(39-49(62)63)35-33-54(31-29-52)38-48(60)61;/h16-18,22-23H,7-15,19-21,24-39H2,1-6H3,(H,50,56)(H,51,57)(H,58,59)(H,60,61)(H,62,63);/q;+3/p-3
BEADLBRVJCHFGV-UHFFFAOYSA-K
null
C49H81GdN6O8
null
null
gadolinium(3+) 2-[4,7-bis(carboxymethyl)-10-[({6-[(4,8,13,17,21-pentamethyl-1-oxidodocosa-4,8,12,16,20-pentaen-1-ylidene)amino]hexyl}carboximidato)methyl]-1,4,7,10-tetraazacyclododecan-1-yl]acetate
null
null
null
InChI=1S/C17H15FN4OS/c18-12-10-19-6-5-13(12)20-16(23)11-3-4-14-15(9-11)24-17(21-14)22-7-1-2-8-22/h3-6,9-10H,1-2,7-8H2,(H,19,20,23)
BEADYABTQOMWPO-UHFFFAOYSA-N
C1CCN(C1)C2=NC3=C(S2)C=C(C=C3)C(=O)NC4=C(C=NC=C4)F
C17H15FN4OS
C1CCN(C1)C2=NC3=C(S2)C=C(C=C3)C(=O)NC4=C(C=NC=C4)F
N-(3-fluoro-4-pyridinyl)-2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxamide
N-(3-fluoropyridin-4-yl)-2-(pyrrolidin-1-yl)-1,3-benzothiazole-6-carboxamide
{"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0000089","CHEMONTID:0002448","CHEMONTID:0001031","CHEMONTID:0004003","CHEMONTID:0000218","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C14H10ClIN2OS/c15-10-7-4-8-11(12(10)16)17-14(20)18-13(19)9-5-2-1-3-6-9/h1-8H,(H2,17,18,19,20)
BEALWOXPWRQKJX-UHFFFAOYSA-N
ClC1=CC=CC(NC(=S)NC(=O)C2=CC=CC=C2)=C1I
C14H10ClIN2OS
null
null
1-benzoyl-3-(3-chloro-2-iodophenyl)thiourea
null
null
null
InChI=1S/C17H14F7N5O/c1-3-30-15-25-14(9-4-5-11(12(18)6-9)16(19,20)21)27-29(15)8-10-7-13(17(22,23)24)26-28(10)2/h4-7H,3,8H2,1-2H3
BEAPIKIAHUFAQH-UHFFFAOYSA-N
CCOC1=NC(=NN1CC1=CC(=NN1C)C(F)(F)F)C1=CC(F)=C(C=C1)C(F)(F)F
C17H14F7N5O
CCOC1=NC(=NN1CC1=CC(=NN1C)C(F)(F)F)C1=CC(F)=C(C=C1)C(F)(F)F
null
5-ethoxy-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}-1H-1,2,4-triazole
null
null
null
InChI=1S/C24H24Cl2FN5/c1-24(2,3)8-4-5-17-6-7-21(22(27)11-17)23(14-32-16-28-15-30-32)31-29-13-18-9-19(25)12-20(26)10-18/h6-7,9-12,15-16,29H,8,13-14H2,1-3H3
BEAPTNDMYSTVTB-UHFFFAOYSA-N
CC(C)(C)CC#CC1=CC(F)=C(C=C1)C(CN1C=NC=N1)=NNCC1=CC(Cl)=CC(Cl)=C1
C24H24Cl2FN5
null
null
1-(2-{2-[(3,5-dichlorophenyl)methyl]hydrazin-1-ylidene}-2-[4-(4,4-dimethylpent-1-yn-1-yl)-2-fluorophenyl]ethyl)-1H-1,2,4-triazole
null
null
null
InChI=1S/C17H16ClFN4O3S2/c1-17(2,16(24)21-13-7-20-9-27-13)23-8-12(28(3,25)26)15(22-23)14-10(18)5-4-6-11(14)19/h4-9H,1-3H3,(H,21,24)
BEAQTXHYQLXVFB-UHFFFAOYSA-N
CC(C)(N1C=C(C(=N1)C1=C(Cl)C=CC=C1F)[S](C)(=O)=O)C(=O)NC1=CN=CS1
C17H16ClFN4O3S2
null
null
2-[3-(2-chloro-6-fluorophenyl)-4-methanesulfonyl-1H-pyrazol-1-yl]-2-methyl-N-(1,3-thiazol-5-yl)propanamide
null
null
null
InChI=1S/C12H13N3O3/c1-3-15-9-7-5-4-6-8(9)10(11(15)16)14-18-12(17)13-2/h4-7H,3H2,1-2H3,(H,13,17)
BEARJNNGUVHZIQ-UHFFFAOYSA-N
CCN1C(=O)C(=NOC(=O)NC)C2=CC=CC=C12
C12H13N3O3
null
null
(1-ethyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene)amino N-methylcarbamate
null
null
null