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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/C3H9N.CHB11Cl6F5/c1-4(2)3;13-7-2(19)1-3(2,7,20)5(1,22)6(1,23)4(1,2,21)8(2,7,14)10(4,6,16)11(5,6,17)9(3,5,7,15)12(7,8,10,11)18/h1-3H3;1H/p+1
BFHKPLZKDCOPKM-UHFFFAOYSA-O
[H+].CN(C)C.F[B]1234[CH]567[B]118(F)[B]559(F)[B]66%10(F)[B]272(F)[B]337(Cl)[B]411(Cl)[B]854(Cl)[B]965(Cl)[B]%1023(Cl)[B]7145Cl
C4H11B11Cl6F5N
null
null
hydrogen 1,2,7,10,11,12-hexachloro-3,4,6,8,9-pentafluoro-1λ⁶,2λ⁶,3λ⁶,4λ⁶,6λ⁶,7λ⁶,8λ⁶,9λ⁶,10λ⁶,11λ⁶,12λ⁶-undecaboranonadecacyclo[5.4.1.0¹,³.0¹,⁴.0²,⁶.0²,⁷.0²,¹².0³,⁵.0³,⁶.0⁴,⁹.0⁴,¹¹.0⁵,⁸.0⁵,⁹.0⁶,⁸.0⁷,¹⁰.0⁸,¹⁰.0⁹,¹¹.0¹⁰,¹².0¹¹,¹²]dodecane trimethylamine
null
null
null
InChI=1S/C20H19F5N4O2/c1-26-10-19(17(30)28-15-4-3-12(21)8-14(15)22)13(9-29(2)18(19)31)16-7-11(5-6-27-16)20(23,24)25/h3-8,13,26H,9-10H2,1-2H3,(H,28,30)
BFHLNAOWJLDXPB-UHFFFAOYSA-N
CNCC1(C(CN(C)C1=O)C1=CC(=CC=N1)C(F)(F)F)C(=O)NC1=C(F)C=C(F)C=C1
C20H19F5N4O2
null
null
N-(2,4-difluorophenyl)-1-methyl-3-[(methylamino)methyl]-2-oxo-4-[4-(trifluoromethyl)pyridin-2-yl]pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C19H11Br2ClN6O2S/c1-27-19(29)28(26-25-27)14-4-2-3-12(20)11(14)9-30-15-6-5-10(7-13(15)21)18-24-17(22)16(8-23)31-18/h2-7H,9H2,1H3
BFHMNEGWBQNTKD-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Br)C=C(C=C2)C2=NC(Cl)=C(S2)C#N)C(Br)=CC=C1
C19H11Br2ClN6O2S
null
null
2-(3-bromo-4-{[2-bromo-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}phenyl)-4-chloro-1,3-thiazole-5-carbonitrile
null
null
null
InChI=1S/C23H17BrCl2N2O2/c24-18-3-1-2-16(8-18)21(22(11-27)17-9-20(26)13-28-12-17)10-23(29)30-14-15-4-6-19(25)7-5-15/h1-9,12-13,21-22H,10,14H2/t21-,22+/m1/s1
BFHNDKSULDTRQM-YADHBBJMSA-N
ClC1=CC=C(COC(=O)C[C@@H]([C@@H](C#N)C2=CN=CC(Cl)=C2)C2=CC(Br)=CC=C2)C=C1
C23H17BrCl2N2O2
null
null
(4-chlorophenyl)methyl (3S,4R)-3-(3-bromophenyl)-4-(5-chloropyridin-3-yl)-4-cyanobutanoate
null
null
null
InChI=1S/C24H19F3N2O2S/c25-17-6-4-5-16(11-17)20(13-28)19(24-21(26)14-29-15-22(24)27)12-23(30)31-9-10-32-18-7-2-1-3-8-18/h1-8,11,14-15,19-20H,9-10,12H2/t19-,20+/m1/s1
BFHQRCCQXQDKEM-UXHICEINSA-N
FC1=CC=CC(=C1)[C@H](C#N)[C@@H](CC(=O)OCCSC1=CC=CC=C1)C1=C(F)C=NC=C1F
C24H19F3N2O2S
null
null
2-(phenylsulfanyl)ethyl (3R,4R)-4-cyano-3-(3,5-difluoropyridin-4-yl)-4-(3-fluorophenyl)butanoate
null
null
null
InChI=1S/C22H14ClF4N5O3S/c1-11-6-13(15-10-36-20(19(15)23)35-22(25,26)27)16(24)7-18(11)34-9-14-12(8-28)4-3-5-17(14)32-21(33)31(2)29-30-32/h3-7,10H,9H2,1-2H3
BFHWZSXXSVUNFU-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C3=CSC(OC(F)(F)F)=C3Cl)C(F)=C2)C(=CC=C1)C#N
C22H14ClF4N5O3S
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C3=CSC(OC(F)(F)F)=C3Cl)C(F)=C2)C(=CC=C1)C#N
null
2-({4-[4-chloro-5-(trifluoromethoxy)thiophen-3-yl]-5-fluoro-2-methylphenoxy}methyl)-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C24H20F2N4O4/c1-33-13-15-12-28-23-22(15)20(8-9-27-23)34-19-7-6-17(11-18(19)26)29-24(32)30-21(31)10-14-2-4-16(25)5-3-14/h2-9,11-12H,10,13H2,1H3,(H,27,28)(H2,29,30,31,32)
BFHYGYDIHZJIQB-UHFFFAOYSA-N
COCC1=CNC2=NC=CC(=C12)OC3=C(C=C(C=C3)NC(=O)NC(=O)CC4=CC=C(C=C4)F)F
C24H20F2N4O4
COCC1=CNC2=NC=CC(=C12)OC3=C(C=C(C=C3)NC(=O)NC(=O)CC4=CC=C(C=C4)F)F
N-[[3-fluoro-4-[[3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
3-(3-fluoro-4-{[3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy}phenyl)-1-[2-(4-fluorophenyl)acetyl]urea
null
{"no":3,"wo":2,"ep":4,"ca":1,"us":5}
null
InChI=1S/C21H18N2O4/c1-15-18(21(26)27-22-15)10-5-3-2-4-9-17-13-12-16-8-6-7-11-19(16)23(17)14-20(24)25/h2-13H,14H2,1H3,(H,24,25)
BFIFPONGORTQHG-UHFFFAOYSA-N
CC1=NOC(=O)C1=CC=CC=CC=C1C=CC2=CC=CC=C2N1CC(O)=O
C21H18N2O4
CC1=NOC(=O)C1=CC=CC=CC=C1C=CC2=CC=CC=C2N1CC(O)=O
null
2-{2-[6-(3-methyl-5-oxo-4,5-dihydro-1,2-oxazol-4-ylidene)hexa-2,4-dien-1-ylidene]-1,2-dihydroquinolin-1-yl}acetic acid
null
null
null
InChI=1S/C17H13BrCl2F3N5OS/c1-7(24-16(29)14-15(17(21,22)23)25-8(2)30-14)3-9-4-10(19)13(11(20)5-9)28-6-12(18)26-27-28/h4-7H,3H2,1-2H3,(H,24,29)
BFILBFZCYRAABK-UHFFFAOYSA-N
CC(CC1=CC(Cl)=C(N2C=C(Br)N=N2)C(Cl)=C1)NC(=O)C1=C(N=C(C)S1)C(F)(F)F
C17H13BrCl2F3N5OS
CC(CC1=CC(Cl)=C(N2C=C(Br)N=N2)C(Cl)=C1)NC(=O)C1=C(N=C(C)S1)C(F)(F)F
null
N-{1-[4-(4-bromo-1H-1,2,3-triazol-1-yl)-3,5-dichlorophenyl]propan-2-yl}-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C28H24BrFN2O3S/c29-19-12-13-20(22(30)17-19)26-21(27(34)35-16-6-9-18-7-2-1-3-8-18)14-15-25(33)32(26)28-31-23-10-4-5-11-24(23)36-28/h1-5,7-8,10-13,17,21,26H,6,9,14-16H2/t21-,26-/m1/s1
BFIPBSVQCLRTBI-DTKAFLIVSA-N
FC1=C(C=CC(Br)=C1)[C@@H]1[C@@H](CCC(=O)N1C1=NC2=CC=CC=C2S1)C(=O)OCCCC1=CC=CC=C1
C28H24BrFN2O3S
FC1=C(C=CC(Br)=C1)C1C(CCC(=O)N1C1=NC2=CC=CC=C2S1)C(=O)OCCCC1=CC=CC=C1
null
3-phenylpropyl (2S,3R)-1-(1,3-benzothiazol-2-yl)-2-(4-bromo-2-fluorophenyl)-6-oxopiperidine-3-carboxylate
null
null
null
InChI=1S/C45H76N12O12S/c1-8-26(6)36(57-37(61)28(46)15-12-17-49-45(47)48)43(67)53-31(20-27-13-10-9-11-14-27)41(65)55-33(23-59)42(66)54-32(22-58)38(62)50-21-34(60)51-30(19-24(2)3)40(64)52-29(16-18-70-7)39(63)56-35(25(4)5)44(68)69/h9-11,13-14,24-26,28-33,35-36,58-59H,8,12,15-23,46H2,1-7H3,(H,50,62)(H,51,60)(H,52,64)(H,53,...
BFIPJQKQNPUOHH-RFBXHNPDSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(O)=O
C45H76N12O12S
null
null
(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-methylpentanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]acetamido}-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C20H23F2N5O2/c1-12-9-15(5-6-17(12)27-8-7-18(25-27)29-20(21)22)10-13(2)23-19(28)16-11-26(4)24-14(16)3/h5-9,11,13,20H,10H2,1-4H3,(H,23,28)
BFITWKMWJVCXGL-UHFFFAOYSA-N
CC(CC1=CC(C)=C(C=C1)N1C=CC(OC(F)F)=N1)NC(=O)C1=CN(C)N=C1C
C20H23F2N5O2
null
null
N-(1-{4-[3-(difluoromethoxy)-1H-pyrazol-1-yl]-3-methylphenyl}propan-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C11H11IO3/c1-13-7-14-6-10-5-8-4-9(12)2-3-11(8)15-10/h2-5H,6-7H2,1H3
BFIVVJXSXALSGQ-UHFFFAOYSA-N
COCOCC1=CC2=CC(I)=CC=C2O1
C11H11IO3
COCOCC1=CC2=C(O1)C=CC(=C2)I
5-iodo-2-(methoxymethoxymethyl)-1-benzofuran
5-iodo-2-[(methoxymethoxy)methyl]-1-benzofuran
null
{"ep":1,"us":1}
null
InChI=1S/C16H19N3O2/c1-4-12-10-17-9-11(2)15(12)18-19-16(20)13-5-7-14(21-3)8-6-13/h5-10H,4H2,1-3H3,(H,17,18)(H,19,20)
BFIXIPCQELPGHR-UHFFFAOYSA-N
CCC1=CN=CC(C)=C1NNC(=O)C1=CC=C(OC)C=C1
C16H19N3O2
null
null
N'-(3-ethyl-5-methylpyridin-4-yl)-4-methoxybenzohydrazide
null
null
null
InChI=1S/C27H35FN2O5S/c1-19(2)7-12-26(28)24-6-4-5-21(17-24)18-35-25-10-8-22(9-11-25)23-13-15-30(16-14-23)36(33,34)29-20(3)27(31)32/h4-6,8-12,17,19-20,23,29H,7,13-16,18H2,1-3H3,(H,31,32)/b26-12-/t20-/m0/s1
BFJCFKAMIFDFGX-ZEJFDVOKSA-N
CC(C)C\C=C(/F)C1=CC=CC(COC2=CC=C(C=C2)C2CCN(CC2)[S](=O)(=O)N[C@@H](C)C(O)=O)=C1
C27H35FN2O5S
CC(C)CC=C(F)C1=CC=CC(COC2=CC=C(C=C2)C2CCN(CC2)S(=O)(=O)NC(C)C(O)=O)=C1
null
(2S)-2-[({4-[4-({3-[(1Z)-1-fluoro-4-methylpent-1-en-1-yl]phenyl}methoxy)phenyl]piperidin-1-yl}sulfonyl)amino]propanoic acid
null
null
null
InChI=1S/C5H10O3/c6-5(7)4-2-1-3-8-4/h4-7H,1-3H2/i6D,7D
BFJDDYIXBFPLIE-QFIQSOQBSA-N
[2H]OC(O[2H])C1CCCO1
C5H10O3
null
null
O-{[(²H)hydroxy](oxolan-2-yl)methyl}(²H)
null
null
null
InChI=1S/C32H42N4O10/c1-21(34-31(43)46-32(2,3)4)28(39)36-25(20-44-18-22-11-7-5-8-12-22)29(40)33-17-26(37)35-24(30(41)42)15-16-27(38)45-19-23-13-9-6-10-14-23/h5-14,21,24-25H,15-20H2,1-4H3,(H,33,40)(H,34,43)(H,35,37)(H,36,39)(H,41,42)/t21-,24-,25-/m0/s1
BFJMQYGEYZKDLZ-TUSQITKMSA-N
C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](COCC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CCC(=O)OCC1=CC=CC=C1)C(O)=O
C32H42N4O10
null
null
(2S)-5-(benzyloxy)-2-{2-[(2S)-3-(benzyloxy)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}propanamido]propanamido]acetamido}-5-oxopentanoic acid
null
null
null
InChI=1S/C41H60N10O19S2/c1-71-11-9-22(35(63)44-17-30(55)45-26(15-32(58)59)38(66)50-27(16-33(60)61)39(67)48-24(41(69)70)7-8-31(56)57)46-36(64)23(10-12-72-2)47-40(68)28(18-52)51-37(65)25(14-29(43)54)49-34(62)21(42)13-19-3-5-20(53)6-4-19/h3-6,21-28,52-53H,7-18,42H2,1-2H3,(H2,43,54)(H,44,63)(H,45,55)(H,46,64)(H,47,68)(H,48...
BFJOYWQHIRYLAU-VXBMVYAYSA-N
CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C41H60N10O19S2
null
null
(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]-4-(methylsulfanyl)butanamido]acetamido}-3-carboxypropanamido]-3-carboxypropanamido]pentanedioic acid
null
null
null
InChI=1S/C30H36F5NO/c1-16(2)18-11-10-12-19(17(3)4)26(18)36-28(30(15-29(36,5)6)13-8-7-9-14-30)27(37)20-21(31)23(33)25(35)24(34)22(20)32/h10-12,16-17,28H,7-9,13-15H2,1-6H3
BFJPHFPKNSQAHP-UHFFFAOYSA-N
CC(C)C1=CC=CC(C(C)C)=C1N1C(C(=O)C2=C(F)C(F)=C(F)C(F)=C2F)C2(CC1(C)C)CCCCC2
C30H36F5NO
null
null
2-[2,6-bis(propan-2-yl)phenyl]-3,3-dimethyl-1-(2,3,4,5,6-pentafluorobenzoyl)-2-azaspiro[4.5]decane
null
null
null
InChI=1S/C20H18F2N4O4/c1-25-19(28)13(8-24-25)18(27)17-20(29)26(10-12-3-2-6-30-12)16(9-23-17)11-4-5-14(21)15(22)7-11/h4-5,7-9,12,28H,2-3,6,10H2,1H3
BFJPJEHMVBVCRP-UHFFFAOYSA-N
CN1N=CC(C(=O)C2=NC=C(N(CC3CCCO3)C2=O)C2=CC(F)=C(F)C=C2)=C1O
C20H18F2N4O4
null
null
6-(3,4-difluorophenyl)-3-(5-hydroxy-1-methyl-1H-pyrazole-4-carbonyl)-1-[(oxolan-2-yl)methyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C19H9F6N7O3S/c20-18(21,22)9-6-27-31(7-9)16-13(32(34)35)5-12(29-30-16)10-3-1-2-4-11(10)28-17(33)14-15(19(23,24)25)36-8-26-14/h1-8H,(H,28,33)
BFJQOAGVSSFVRL-UHFFFAOYSA-N
FC(F)(F)C1=CN(N=C1)C1=C(C=C(N=N1)C1=C(NC(=O)C2=C(SC=N2)C(F)(F)F)C=CC=C1)[N](=O)=O
C19H9F6N7O3S
null
null
N-(2-{5-nitro-6-[4-(trifluoromethyl)-1H-pyrazol-1-yl]pyridazin-3-yl}phenyl)-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C20H21NO4/c22-17-15-2-1-14(6-16(15)18(23)21-17)19(24)25-10-20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,6,11-13H,3-5,7-10H2,(H,21,22,23)
BFJQRLYSCPTRRO-UHFFFAOYSA-N
O=C(OCC12CC3CC(CC(C3)C1)C2)C1=CC=C2C(=O)NC(=O)C2=C1
C20H21NO4
O=C(OCC12CC3CC(CC(C3)C1)C2)C1=CC=C2C(=O)NC(=O)C2=C1
1-adamantylmethyl 1,3-dioxoisoindole-5-carboxylate
(adamantan-1-yl)methyl 1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylate
{"alternativeParents":["CHEMONTID:0000127","CHEMONTID:0002448","CHEMONTID:0001659","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004749","intermediateNodes":["CHEMONTID:0001820"],"kingdom":"CHEMONTID:0000000","molecula...
null
null
InChI=1S/C16H16Cl2N4O3/c1-20-11-5-4-6-12(22-15(24-3)19-21(2)16(22)23)10(11)9-14(20)25-8-7-13(17)18/h4-7,9H,8H2,1-3H3
BFJVZOVYSCOWHU-UHFFFAOYSA-N
COC1=NN(C)C(=O)N1C1=C2C=C(OCC=C(Cl)Cl)N(C)C2=CC=C1
C16H16Cl2N4O3
null
null
4-{2-[(3,3-dichloroprop-2-en-1-yl)oxy]-1-methyl-1H-indol-4-yl}-3-methoxy-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C21H27N7O5/c22-17(29)4-3-15(19(31)26-33)28(12-18(23)30)20(32)21(6-7-21)16-11-27(13-25-16)9-5-14-2-1-8-24-10-14/h1-2,8,10-11,13,15,33H,3-7,9,12H2,(H2,22,29)(H2,23,30)(H,26,31)/t15-/m1/s1
BFKCLXVSHDCZQW-OAHLLOKOSA-N
NC(=O)CC[C@@H](N(CC(N)=O)C(=O)C1(CC1)C1=CN(CCC2=CN=CC=C2)C=N1)C(=O)NO
C21H27N7O5
null
null
(2R)-2-[N-(carbamoylmethyl)-1-(1-{1-[2-(pyridin-3-yl)ethyl]-1H-imidazol-4-yl}cyclopropyl)formamido]-N-hydroxypentanediamide
null
null
null
InChI=1S/C15H21N3O3/c1-5-9-20-15(19)21-14-10(3)11(4)18-13(6-2)12(14)7-8-17-16/h5,8H,1,6-7,9,16H2,2-4H3
BFKFSMGUGJRWGW-UHFFFAOYSA-N
CCC1=C(CC=NN)C(OC(=O)OCC=C)=C(C)C(C)=N1
C15H21N3O3
null
null
2-ethyl-3-(2-hydrazinylideneethyl)-5,6-dimethylpyridin-4-yl prop-2-en-1-yl carbonate
null
null
null
InChI=1S/C18H14N4O5/c23-21(24)13-7-8-15-14(11-13)16(20-10-4-9-19-20)17(22(25)26)18(27-15)12-5-2-1-3-6-12/h1-11,16-18H
BFKHSJGJURTLPS-UHFFFAOYSA-N
O=[N](=O)C1C(OC2=CC=C(C=C2C1N1C=CC=N1)[N](=O)=O)C1=CC=CC=C1
C18H14N4O5
O=N(=O)C1C(OC2=CC=C(C=C2C1N1C=CC=N1)N(=O)=O)C1=CC=CC=C1
null
1-(3,6-dinitro-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1H-pyrazole
null
null
null
InChI=1S/C22H21FN6O2S/c1-12-10-24-18(9-17(12)23)20-13(2)32-21(25-20)31-11-16-15(14-7-8-14)5-4-6-19(16)29-22(30)28(3)26-27-29/h4-6,9-10,14H,7-8,11H2,1-3H3
BFKKJNSPRJXITP-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=C(C)S2)C2=CC(F)=C(C)C=N2)C(=CC=C1)C1CC1
C22H21FN6O2S
null
null
1-[3-cyclopropyl-2-({[4-(4-fluoro-5-methylpyridin-2-yl)-5-methyl-1,3-thiazol-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H23N3O10.Al.H2O/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;1H2/q;+3;/p-3
BFKLZJDYDCOBKY-UHFFFAOYSA-K
[O-]C(=O)C[N]12CC[N]34CC[N]5(CC([O-])=O)CC(=O)[O-][Al+3]135([O-]C(=O)C2)[O-]C(=O)C4.O.[H+].[H+]
C14H22AlN3O11
null
null
null
null
null
null
InChI=1S/C24H23FN6O2/c1-4-16-6-5-7-21(31-24(32)29(3)27-28-31)20(16)13-33-22-11-10-18(12-19(22)17-8-9-17)30-14-26-15(2)23(30)25/h4-7,10-12,14,17H,1,8-9,13H2,2-3H3
BFKPDWDSCHGNIP-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)N2C=NC(C)=C2F)C2CC2)C(C=C)=CC=C1
C24H23FN6O2
null
null
1-(2-{[2-cyclopropyl-4-(5-fluoro-4-methyl-1H-imidazol-1-yl)phenoxy]methyl}-3-ethenylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H21Cl3N2O2/c1-13-7-17(21(25)27-11-13)18(10-26)16(15-4-3-14(23)8-19(15)24)9-20(28)29-12-22(2)5-6-22/h3-4,7-8,11,16,18H,5-6,9,12H2,1-2H3/t16-,18+/m0/s1
BFKPTBNTFFUOAJ-FUHWJXTLSA-N
CC1=CC([C@H](C#N)[C@@H](CC(=O)OCC2(C)CC2)C2=C(Cl)C=C(Cl)C=C2)=C(Cl)N=C1
C22H21Cl3N2O2
null
null
(1-methylcyclopropyl)methyl (3R,4R)-4-(2-chloro-5-methylpyridin-3-yl)-4-cyano-3-(2,4-dichlorophenyl)butanoate
null
null
null
InChI=1S/C17H16N4O2/c1-11-19-16(21-23-11)10-12-6-8-13(9-7-12)17(22)20-15-5-3-2-4-14(15)18/h2-9H,10,18H2,1H3,(H,20,22)
BFKRFTPIJFHWOQ-UHFFFAOYSA-N
CC1=NC(CC2=CC=C(C=C2)C(=O)NC2=C(N)C=CC=C2)=NO1
C17H16N4O2
CC1=NC(=NO1)CC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3N
N-(2-aminophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
N-(2-aminophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
{"intermediateNodes":["CHEMONTID:0004712"],"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0000284","CHEMONTID:0004144","CHEMONTID:0002924","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004...
{"wo":1,"cn":3,"ep":1,"ca":1,"us":6}
null
InChI=1S/C15H21N3O2S/c1-15(2,3)20-14(19)18-9-6-11(7-10-18)12-5-8-16-13(17-12)21-4/h5-6,8H,7,9-10H2,1-4H3
BFKSVWHPYQRCEV-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC(=CC1)C2=NC(=NC=C2)SC
C15H21N3O2S
CC(C)(C)OC(=O)N1CCC(=CC1)C2=NC(=NC=C2)SC
tert-butyl 4-(2-methylsulfanylpyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
tert-butyl 4-[2-(methylsulfanyl)pyrimidin-4-yl]-1,2,3,6-tetrahydropyridine-1-carboxylate
null
null
null
InChI=1S/C28H31IO3/c1-13-7-14(2)20(15(3)8-13)11-18-12-21-23-25(28(18,6)32-21)27(31)24(26(23)30)22-16(4)9-19(29)10-17(22)5/h7-10,18,21,23,25,31H,11-12H2,1-6H3
BFKUZNZJORYCJT-UHFFFAOYSA-N
CC1=CC(C)=C(CC2CC3OC2(C)C2C3C(=O)C(=C2O)C2=C(C)C=C(I)C=C2C)C(C)=C1
C28H31IO3
CC1=CC(C)=C(CC2CC3OC2(C)C2C3C(=O)C(=C2O)C2=C(C)C=C(I)C=C2C)C(C)=C1
null
5-hydroxy-4-(4-iodo-2,6-dimethylphenyl)-7-methyl-8-[(2,4,6-trimethylphenyl)methyl]-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C59H40N6/c1-2-13-46(14-3-1)64-56-18-6-4-12-45(56)39-59(64)43-24-31-49(32-25-43)65-57-19-7-5-15-51(57)52-38-44(26-35-58(52)65)55-34-33-50(40-62-55)63(47-27-20-41(21-28-47)53-16-8-10-36-60-53)48-29-22-42(23-30-48)54-17-9-11-37-61-54/h1-40H
BFKYXWJTDVVBLJ-UHFFFAOYSA-N
C1=C(N(C2=CC=CC=C12)C1=CC=CC=C1)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC(=CC=C12)C1=CC=C(C=N1)N(C1=CC=C(C=C1)C1=CC=CC=N1)C1=CC=C(C=C1)C1=CC=CC=N1
C59H40N6
null
null
6-{9-[4-(1-phenyl-1H-indol-2-yl)phenyl]-9H-carbazol-3-yl}-N,N-bis[4-(pyridin-2-yl)phenyl]pyridin-3-amine
null
null
null
InChI=1S/C24H16ClNO6/c25-17-12-10-16(11-13-17)20(27)14-19(15-6-2-1-3-7-15)24(26(30)31)22(28)18-8-4-5-9-21(18)32-23(24)29/h1-13,19H,14H2
BFLDGHFGFTXYKG-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C(=O)CC(C1=CC=CC=C1)C1(C(=O)OC2=CC=CC=C2C1=O)[N](=O)=O
C24H16ClNO6
null
null
3-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]-3-nitro-3,4-dihydro-2H-1-benzopyran-2,4-dione
null
null
null
InChI=1S/4C8H11P.2Au.4Se.W/c4*1-9(2)8-6-4-3-5-7-8;;;;;;;/h4*3-7H,1-2H3;;;;;;;/q;;;;;+8;4*-2;
BFLFGCISDAIIHX-UHFFFAOYSA-N
C[P](C)(C1=CC=CC=C1)[Au]1([Se--][W]2([Se--]1)[Se--][Au+8]([Se--]2)([P](C)(C)C1=CC=CC=C1)[P](C)(C)C1=CC=CC=C1)[P](C)(C)C1=CC=CC=C1
C32H44Au2P4Se4W
null
null
null
null
null
null
InChI=1S/C22H23F3N6O4S/c1-3-8-30-20(33)15(12-27-21(30)31-9-7-17(29-31)22(23,24)25)18-16(36(34,35)4-2)10-14(11-26-18)28-19(32)13-5-6-13/h7,9-13H,3-6,8H2,1-2H3,(H,28,32)
BFLIGXRNVCFTTH-UHFFFAOYSA-N
CCCN1C(=O)C(=CN=C1N1C=CC(=N1)C(F)(F)F)C1=C(C=C(NC(=O)C2CC2)C=N1)[S](=O)(=O)CC
C22H23F3N6O4S
null
null
N-[5-(ethanesulfonyl)-6-{6-oxo-1-propyl-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,6-dihydropyrimidin-5-yl}pyridin-3-yl]cyclopropanecarboxamide
null
null
null
InChI=1S/C8H6O6.4CH4O.2Co/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14;4*1-2;;/h1-2,9-10H,(H,11,12)(H,13,14);4*2H,1H3;;/q;;;;;2*+2/p-4
BFLMSTQDHYPPJA-UHFFFAOYSA-J
C[OH][Co++]1([OH]C)[O-]C(=O)C2=CC3=C(C=C2[O-]1)C(=O)[O-][Co++]([OH]C)([OH]C)[O-]3
C12H18Co2O10
null
null
5,5,12,12-tetrakis(methyl-λ³-oxy)-7,14-dioxo-4λ³,6λ³,11λ³,13λ³-tetraoxa-5,12-dicobaltatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9-triene-5,5,12,12-tetrakis(ylium)-4,6,11,13-tetraide
null
null
null
InChI=1S/C18H18O2/c1-2-17-11-6-9-14-15(17)18(17,16(19)20-14)12-10-13-7-4-3-5-8-13/h2-5,7-8,10,12,14-15H,1,6,9,11H2/b12-10+/t14?,15?,17-,18-/m0/s1
BFLNAHPKWDVOMX-PMIYACEWSA-N
[H]C12C3([H])CCC[C@]1(C=C)[C@]2(\C=C\C1=CC=CC=C1)C(=O)O3
C18H18O2
null
null
(2R,9R)-2-ethenyl-9-[(E)-2-phenylethenyl]-7-oxatricyclo[4.3.0.0²,⁹]nonan-8-one
null
null
null
InChI=1S/C14H12F4N4O4/c1-7(21-26-13(23)19-6-24-2)9-4-3-8(5-10(9)15)11-20-12(25-22-11)14(16,17)18/h3-5H,6H2,1-2H3,(H,19,23)
BFLOJVCPRGTEIE-UHFFFAOYSA-N
COCNC(=O)ON=C(C)C1=C(F)C=C(C=C1)C1=NOC(=N1)C(F)(F)F
C14H12F4N4O4
null
null
(1-{2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}ethylidene)amino N-(methoxymethyl)carbamate
null
null
null
InChI=1S/C16H12N2O/c19-15-11-14(12-7-3-1-4-8-12)17-18-16(15)13-9-5-2-6-10-13/h1-11H,(H,17,19)/i11+1
BFLOXPSIFJBJLT-KHWBWMQUSA-N
O=C1[13CH]=C(NN=C1C1=CC=CC=C1)C1=CC=CC=C1
C16H12N2O
null
null
3,6-diphenyl-1,4-dihydro(5-¹³C)pyridazin-4-one
null
null
null
InChI=1S/C16H26O3/c1-3-8-15(17)16(9-4-2)19-13-18-12-14-10-6-5-7-11-14/h5-7,10-11,15-17H,3-4,8-9,12-13H2,1-2H3/t15-,16+/m0/s1
BFLQTNGLNHMXEF-REIYMHPCSA-N
CCC[C@H](O)[C@@H](CCC)OCOCC1=CC=CC=C1
C16H26O3
CCCC(O)C(CCC)OCOCC1=CC=CC=C1
(4S,5R)-5-(phenylmethoxymethoxy)octan-4-ol
(4S,5R)-5-[(benzyloxy)methoxy]octan-4-ol
null
null
null
InChI=1S/C20H25Br2N3O5S/c1-11(2)14-9-24-15(10-25(14)31(5,28)29)18(30-20(27)23(3)4)17(19(24)26)16-12(21)7-6-8-13(16)22/h6-8,11,14-15H,9-10H2,1-5H3
BFLQZJFGNVVFBA-UHFFFAOYSA-N
CC(C)C1CN2C(CN1[S](C)(=O)=O)C(OC(=O)N(C)C)=C(C2=O)C1=C(Br)C=CC=C1Br
C20H25Br2N3O5S
null
null
7-(2,6-dibromophenyl)-2-methanesulfonyl-6-oxo-3-(propan-2-yl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl N,N-dimethylcarbamate
null
null
null
InChI=1S/C12H24BNSi.3CO.Fe/c1-8-11-12(10(3)4)15(6,7)14(5)13(11)9-2;3*1-2;/h3,8-9H2,1-2,4-7H3;;;;
BFLSJPQVZFVBSY-UHFFFAOYSA-N
CC[B]12[N]3(C)[Si](C)(C)[C]4(C(C)=C)=[C]1(CC)[Fe]234(C#[O])(C#[O])C#[O]
C15H24BFeNO3Si
CC[B]12[N]3(C)[Si](C)(C)[C]4(C(C)=C)=[C]1(CC)[Fe]234(C#[O])(C#[O])C#[O]
null
2,3-diethyl-1,1,1-tris(hydroxymethyl)-5,5,6-trimethyl-4-(prop-1-en-2-yl)-6λ⁵-aza-5-sila-2λ⁴-bora-1-ferratetracyclo[2.2.0.0¹,³.0²,⁶]hex-3-en-6-yl
null
null
null
InChI=1S/C27H36FN3O6S/c1-24(2,3)36-22(34)31(23(35)37-25(4,5)6)26-9-11-27(12-10-26,38-15-26)13-18(32)20-16(28)14-29-17-7-8-19(33)30-21(17)20/h7-8,14,18,32H,9-13,15H2,1-6H3,(H,30,33)
BFLUNNVWNRUDQT-UHFFFAOYSA-N
CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C12CCC(CC1)(SC2)CC(C3=C4C(=NC=C3F)C=CC(=O)N4)O
C27H36FN3O6S
CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C12CCC(CC1)(SC2)CC(C3=C4C(=NC=C3F)C=CC(=O)N4)O
tert-butyl N-[1-[2-(3-fluoro-6-oxo-5H-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
tert-butyl N-[(tert-butoxy)carbonyl]-N-{1-[2-(3-fluoro-6-oxo-5,6-dihydro-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl}carbamate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001160","CHEMONTID:0001894","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0001661","CHEMONTID:0000160","CHEMONTID:0003862","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000...
{"wo":1,"us":1}
null
InChI=1S/C20H16ClN3O5S/c1-12(2)13-7-6-10-15(11-13)24-20(26)16-17(29-30(24,27)28)18(21)22-23(19(16)25)14-8-4-3-5-9-14/h3-12H,1-2H3
BFLUQUGHOMUVOZ-UHFFFAOYSA-N
CC(C)C1=CC=CC(=C1)N1C(=O)C2=C(O[S]1(=O)=O)C(Cl)=NN(C1=CC=CC=C1)C2=O
C20H16ClN3O5S
CC(C)C1=CC=CC(=C1)N1C(=O)C2=C(OS1(=O)=O)C(Cl)=NN(C1=CC=CC=C1)C2=O
null
8-chloro-6-phenyl-3-[3-(propan-2-yl)phenyl]-3H,4H,5H,6H-2λ⁶-pyridazino[4,5-e][1,2,3]oxathiazine-2,2,4,5-tetrone
null
null
null
InChI=1S/C19H18N4/c1-3-9-16(10-4-1)15-20-23-22-19-14-8-7-13-18(19)21-17-11-5-2-6-12-17/h1-14,21H,15H2,(H,20,22)
BFLZADZVDBMUSX-UHFFFAOYSA-N
C(NN=NC1=C(NC2=CC=CC=C2)C=CC=C1)C1=CC=CC=C1
C19H18N4
null
null
2-(3-benzyltriaz-1-en-1-yl)-N-phenylaniline
null
null
null
InChI=1S/C11H8O2.BrH.Mg/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;;/h1-7H,(H,12,13);1H;/q;;+2/p-2
BFLZRSRCOUKJTK-UHFFFAOYSA-L
Br[Mg]OC(=O)C1=CC=CC2=C1C=CC=C2
C11H7BrMgO2
C1=CC=C2C(=C1)C=CC=C2C(=O)[O-].[Mg+2].[Br-]
magnesium;naphthalene-1-carboxylate;bromide
bromomagnesio naphthalene-1-carboxylate
null
null
null
InChI=1S/C23H22ClN7O2/c1-3-14-5-4-6-21(31-23(32)30(2)28-29-31)18(14)13-33-22-10-19(24)17(12-25-22)20-9-16(11-26-27-20)15-7-8-15/h4-6,9-12,15H,3,7-8,13H2,1-2H3
BFMKEYHAGOBHOX-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC(Cl)=C(C=N1)C1=CC(=CN=N1)C1CC1
C23H22ClN7O2
null
null
1-[2-({[4-chloro-5-(5-cyclopropylpyridazin-3-yl)pyridin-2-yl]oxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C60H73N9O14S/c1-39-23-29-45(30-24-39)84(79,80)69-58(61)62-33-15-22-46(65-54(74)47(31-32-52(72)83-60(2,3)4)68-59(78)82-38-43-20-13-8-14-21-43)53(73)63-37-51(71)64-48(34-40-16-9-6-10-17-40)55(75)66-49(35-41-18-11-7-12-19-41)56(76)67-50(57(77)81-5)36-42-25-27-44(70)28-26-42/h6-14,16-21,23-30,46-50,70H,15,22,31-38...
BFMMOKVUWVIMDX-IQLYOATCSA-N
COC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N[S](=O)(=O)C1=CC=C(C)C=C1)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1=CC=CC=C1
C60H73N9O14S
null
null
tert-butyl (4S)-4-{[(benzyloxy)carbonyl]amino}-4-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]-4-[N'-(4-methylbenzenesulfonyl)carbamimidamido]butyl]carbamoyl}butanoate
null
null
null
InChI=1S/C23H27NO3/c1-4-17(2)21-16-27-22(14-18-8-6-5-7-9-18)23(25)24(21)15-19-10-12-20(26-3)13-11-19/h5-14,17,21H,4,15-16H2,1-3H3/b22-14+/t17-,21+/m0/s1
BFMOCMDWVNWCHG-JLBMLGSFSA-N
[H][C@@]1(CO\C(=C\C2=CC=CC=C2)C(=O)N1CC1=CC=C(OC)C=C1)[C@@H](C)CC
C23H27NO3
[H]C1(COC(=CC2=CC=CC=C2)C(=O)N1CC1=CC=C(OC)C=C1)C(C)CC
null
(2E,5S)-5-[(2S)-butan-2-yl]-4-[(4-methoxyphenyl)methyl]-2-(phenylmethylidene)morpholin-3-one
null
null
null
InChI=1S/C20H21ClN4O/c1-13(2)23-12-24-20(26)14-3-6-16(7-4-14)25-18-9-10-22-19-11-15(21)5-8-17(18)19/h3-11,13,23H,12H2,1-2H3,(H,22,25)(H,24,26)
BFMXYKSMFYWHEG-UHFFFAOYSA-N
CC(C)NCNC(=O)C1=CC=C(NC2=CC=NC3=C2C=CC(Cl)=C3)C=C1
C20H21ClN4O
null
null
4-[(7-chloroquinolin-4-yl)amino]-N-{[(propan-2-yl)amino]methyl}benzamide
null
null
null
InChI=1S/C23H21F3IN3OS/c1-4-32-22-20(28-19-8-5-14(11-30(19)22)10-23(24,25)26)17-12-29(13(2)3)18-7-6-15(27)9-16(18)21(17)31/h5-9,11-13H,4,10H2,1-3H3
BFMYFJCXULUGKT-UHFFFAOYSA-N
CCSC1=C(N=C2C=CC(CC(F)(F)F)=CN12)C1=CN(C(C)C)C2=CC=C(I)C=C2C1=O
C23H21F3IN3OS
CCSC1=C(N=C2C=CC(CC(F)(F)F)=CN12)C1=CN(C(C)C)C2=CC=C(I)C=C2C1=O
null
3-[3-(ethylsulfanyl)-6-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]-6-iodo-1-(propan-2-yl)-1,4-dihydroquinolin-4-one
null
null
null
InChI=1S/C19H23N5O/c1-3-5-7-8-11-15-21-17(20)16-19(22-15)24(12-6-4-2)18(23-16)14-10-9-13-25-14/h9-10,13H,3-7,12H2,1-2H3,(H2,20,21,22)
BFNBUVCBWWTXTO-UHFFFAOYSA-N
CCCCC#CC1=NC(=C2C(=N1)N(C(=N2)C3=CC=CO3)CCCC)N
C19H23N5O
CCCCC#CC1=NC(=C2C(=N1)N(C(=N2)C3=CC=CO3)CCCC)N
9-butyl-8-(furan-2-yl)-2-hex-1-ynylpurin-6-amine
9-butyl-8-(furan-2-yl)-2-(hex-1-yn-1-yl)-9H-purin-6-amine
null
null
null
InChI=1S/C45H67N9O14/c1-22(2)17-31(40(62)48-25(6)38(60)53-35(23(3)4)43(65)52-34(21-56)45(67)68)51-44(66)36(26(7)57)54-42(64)33(19-28-13-15-29(58)16-14-28)49-37(59)24(5)47-41(63)32(50-39(61)30(46)20-55)18-27-11-9-8-10-12-27/h8-16,22-26,30-36,55-58H,17-21,46H2,1-7H3,(H,47,63)(H,48,62)(H,49,59)(H,50,61)(H,51,66)(H,52,65)(...
BFNCCBQJGVIJPF-XCVFAXELSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(O)=O
C45H67N9O14
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-phenylpropanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-4-methylpentanamido]propanamido]-3-methylbutanamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C20H15F3N4O/c1-28-19-5-2-12(8-25-19)11-27-18-7-14(9-24-17(18)10-26-27)13-3-4-16(21)15(6-13)20(22)23/h2-10,20H,11H2,1H3
BFNFCMHDKGIDAB-UHFFFAOYSA-N
COC1=NC=C(C=C1)CN2C3=C(C=N2)N=CC(=C3)C4=CC(=C(C=C4)F)C(F)F
C20H15F3N4O
COC1=NC=C(C=C1)CN2C3=C(C=N2)N=CC(=C3)C4=CC(=C(C=C4)F)C(F)F
6-[3-(difluoromethyl)-4-fluorophenyl]-1-[(6-methoxy-3-pyridinyl)methyl]pyrazolo[4,5-b]pyridine
5-({6-[3-(difluoromethyl)-4-fluorophenyl]-1H-pyrazolo[4,3-b]pyridin-1-yl}methyl)-2-methoxypyridine
null
null
null
InChI=1S/C14H6ClF6NO2/c15-10-6-22-4-3-8(10)12(13(17,18)24-12)9-2-1-7(5-11(9)16)23-14(19,20)21/h1-6H
BFNFLDGIQVKEDF-UHFFFAOYSA-N
FC1=C(C=CC(OC(F)(F)F)=C1)C1(OC1(F)F)C1=CC=NC=C1Cl
C14H6ClF6NO2
null
null
3-chloro-4-{3,3-difluoro-2-[2-fluoro-4-(trifluoromethoxy)phenyl]oxiran-2-yl}pyridine
null
null
null
InChI=1S/C28H50Cl3N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-38-28(26(34(36)37)25(29)27(30)31)33-20-18-32(19-21-33)22-23-35/h35H,2-24H2,1H3
BFNHISICFRHTBW-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCCCSC(N1CCN(CCO)CC1)=C(C(Cl)=C(Cl)Cl)[N](=O)=O
C28H50Cl3N3O3S
null
null
2-{4-[3,4,4-trichloro-2-nitro-1-(octadecylsulfanyl)buta-1,3-dien-1-yl]piperazin-1-yl}ethan-1-ol
null
null
null
InChI=1S/C18H10N8O/c1-11(2)15-10-26(25-24-15)16-3-13(6-20)14(7-21)4-17(16)27-18-22-8-12(5-19)9-23-18/h3-4,8-10H,1H2,2H3
BFNLGFLJFIOBGC-UHFFFAOYSA-N
CC(=C)C1=CN(N=N1)C1=C(OC2=NC=C(C=N2)C#N)C=C(C#N)C(=C1)C#N
C18H10N8O
CC(=C)C1=CN(N=N1)C1=C(OC2=NC=C(C=N2)C#N)C=C(C#N)C(=C1)C#N
null
4-[(5-cyanopyrimidin-2-yl)oxy]-5-[4-(prop-1-en-2-yl)-1H-1,2,3-triazol-1-yl]benzene-1,2-dicarbonitrile
null
null
null
InChI=1S/C23H23NO2/c1-17(2)13-15-26-23(14-12-19-8-6-5-7-9-19)20-16-18(3)10-11-21(20)24(4)22(23)25/h5-11,13,16H,15H2,1-4H3
BFNNAPNCNOVFMW-UHFFFAOYSA-N
CN1C(=O)C(OCC=C(C)C)(C#CC2=CC=CC=C2)C2=CC(C)=CC=C12
C23H23NO2
null
null
1,5-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3-(2-phenylethynyl)-2,3-dihydro-1H-indol-2-one
null
null
null
InChI=1S/C20H28N2O3/c1-6-20(10-11-20)21-17(23)15-16(22(5)25-18(15)24)13-8-7-9-14(12-13)19(2,3)4/h7-9,12,15-16H,6,10-11H2,1-5H3,(H,21,23)
BFNNKPJDDHXJOK-UHFFFAOYSA-N
CCC1(CC1)NC(=O)C1C(N(C)OC1=O)C1=CC(=CC=C1)C(C)(C)C
C20H28N2O3
null
null
3-(3-tert-butylphenyl)-N-(1-ethylcyclopropyl)-2-methyl-5-oxo-1,2-oxazolidine-4-carboxamide
null
null
null
InChI=1S/C19H20N2O/c1-2-10-19-15-8-7-14(15)18(22)21(19)11-9-13-12-5-3-4-6-16(12)20-17(13)19/h2-6,10,14-15,20H,7-9,11H2,1H3/b10-2+/t14-,15+,19-/m1/s1
BFNSEHZFHHXOKS-XLCOWQJKSA-N
[H][C@@]12CC[C@]1([H])[C@@]1(\C=C\C)N(CCC3=C1NC1=CC=CC=C31)C2=O
C19H20N2O
null
null
(2R,3S,6R)-2-[(1E)-prop-1-en-1-yl]-8,18-diazapentacyclo[9.7.0.0²,⁸.0³,⁶.0¹²,¹⁷]octadeca-1(11),12,14,16-tetraen-7-one
null
null
null
InChI=1S/C20H18N2O/c1-23-15-6-7-18-17(11-15)16-8-9-22-12-14-5-3-2-4-13(14)10-19(22)20(16)21-18/h6-12H,2-5H2,1H3
BFNULTKMINJXNG-UHFFFAOYSA-N
COC1=CC2=C3C=CN4C=C5CCCCC5=CC4=C3N=C2C=C1
C20H18N2O
COC1=CC2=C3C=CN4C=C5CCCCC5=CC4=C3N=C2C=C1
7-methoxy-16,17,18,19-tetrahydroyohimban
7-methoxy-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3,5,7,9,11,14,20-octaene
{"alternativeParents":["CHEMONTID:0002497","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001914","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C22H36O8Si/c1-22(2,3)31(6,7)28-13-15-16(23)17(24)19(21(27-5)29-15)30-18(20(25)26-4)14-11-9-8-10-12-14/h8-12,15-19,21,23-24H,13H2,1-7H3/t15-,16-,17+,18-,19-,21+/m1/s1
BFNWFTWHURTGRE-WCBHIPQGSA-N
CO[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[C@@H](C(=O)OC)C1=CC=CC=C1
C22H36O8Si
null
null
methyl (2R)-2-{[(2S,3R,4S,5S,6R)-6-{[(tert-butyldimethylsilyl)oxy]methyl}-4,5-dihydroxy-2-methoxyoxan-3-yl]oxy}-2-phenylacetate
null
null
null
InChI=1S/2C24H25N2.C16H11N2.Ir/c2*1-6-24(7-2)19-14-25-22-17-12-8-10-15(3)20(17)16-11-9-13-18(23(24,4)5)21(16)26(19)22;1-11-10-17-18-15-9-5-4-7-13(15)12-6-2-3-8-14(12)16(11)18;/h2*8-11,13-14H,6-7H2,1-5H3;2-8,10H,1H3;/q3*-1;+3/i2*3D3,4D3,5D3;;
BFNWNNYMSZUQTP-BYHLZSIISA-N
[2H]C([2H])([2H])C1=CC=[C-]2C3=C1C1=CC=CC4=C1N1C(=C[N](=C31)[Ir+3]2123[C-]5=CC=CC6=C5N5C(=C(C)C=[N]15)C1=CC=CC=C61)C(CC)(CC)C4(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]C([2H])([2H])C1=CC=[C-]2C2=C1C1=CC=CC4=C1N1C(=C[N]3=C21)C(CC)(CC)C4(C([2H])([2H])[2H])C([2H])([2H])[2H]
C64H61IrN6
null
null
null
null
null
null
InChI=1S/C16H19NO3/c1-5-20-17-15(16(2,3)4)12-13(18)10-8-6-7-9-11(10)14(12)19/h6-9,12H,5H2,1-4H3
BFNWSVCXZJNJBA-UHFFFAOYSA-N
CCON=C(C1C(=O)C2=CC=CC=C2C1=O)C(C)(C)C
C16H19NO3
CCON=C(C1C(=O)C2=CC=CC=C2C1=O)C(C)(C)C
2-(C-tert-butyl-N-ethoxycarbonimidoyl)indene-1,3-dione
2-[1-(ethoxyimino)-2,2-dimethylpropyl]-2,3-dihydro-1H-indene-1,3-dione
{"alternativeParents":["CHEMONTID:0003671","CHEMONTID:0003926","CHEMONTID:0001010","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000040","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","subclass":"CHEMONTID:0001151",...
null
null
InChI=1S/C12H12N2O5/c15-6-8(16)11-10(17)9(12(18)19-11)14-13-7-4-2-1-3-5-7/h1-5,8,11,13,15-16H,6H2/t8-,11-/m1/s1
BFNZLGSKYWIPGN-LDYMZIIASA-N
[H][C@@]1(OC(=O)C(=NNC2=CC=CC=C2)C1=O)[C@H](O)CO
C12H12N2O5
[H]C1(OC(=O)C(=NNC2=CC=CC=C2)C1=O)C(O)CO
null
(5R)-5-[(1R)-1,2-dihydroxyethyl]-3-(2-phenylhydrazin-1-ylidene)oxolane-2,4-dione
null
null
null
InChI=1S/C19H18Cl2F2N4O6/c1-25-6-7-32-16(30)18(4-5-18)33-15(29)11-8-10(2-3-12(11)20)26-14(28)9-13(19(21,22)23)27(24)17(26)31/h2-3,8-9,25H,4-7,24H2,1H3
BFOFLNHONVDESI-UHFFFAOYSA-N
CNCCOC(=O)C1(CC1)OC(=O)C1=CC(=CC=C1Cl)N1C(=O)C=C(N(N)C1=O)C(F)(F)Cl
C19H18Cl2F2N4O6
null
null
1-{[2-(methylamino)ethoxy]carbonyl}cyclopropyl 5-[3-amino-4-(chlorodifluoromethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl]-2-chlorobenzoate
null
null
null
InChI=1S/C46H74N7O21P3S/c1-44(2,42(60)61)17-12-8-7-11-15-30-28(22-29(54)23-31(30)55)14-10-9-13-18-45(3,4)43(62)78-21-20-48-33(56)16-19-49-40(59)37(58)46(5,6)25-71-77(68,69)74-76(66,67)70-24-32-36(73-75(63,64)65)35(57)41(72-32)53-27-52-34-38(47)50-26-51-39(34)53/h22-23,26-27,32,35-37,41,54-55,57-58H,7-21,24-25H2,1-6H3,(...
BFOMXDNNQNYCSB-UANCREOOSA-N
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)N1C=NC2=C(N)N=CN=C12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(C)(C)CCCCCC1=C(CCCCCCC(C)(C)C(O)=O)C(O)=CC(O)=C1
C46H74N7O21P3S
null
null
8-(2-{7-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-6,6-dimethyl-7-oxoheptyl}-4,6-dihydroxyphenyl)-2,2-dimethyloctanoic acid
null
null
null
InChI=1S/C19H19Cl3N2O3/c1-3-27-18(25)11-17(12-5-4-6-13(20)9-12)24(23-2)19(26)15-10-14(21)7-8-16(15)22/h4-10,17,23H,3,11H2,1-2H3
BFOTZAOFOPLFRB-UHFFFAOYSA-N
CCOC(=O)CC(N(NC)C(=O)C1=C(Cl)C=CC(Cl)=C1)C1=CC(Cl)=CC=C1
C19H19Cl3N2O3
null
null
ethyl 3-(3-chlorophenyl)-3-[1-(2,5-dichlorophenyl)-N-(methylamino)formamido]propanoate
null
null
null
InChI=1S/C13H13NO2S/c1-2-11(13(15)16)14-7-9-8-17-12-6-4-3-5-10(9)12/h3-8,11H,2H2,1H3,(H,15,16)/b14-7+
BFOUOLJTGYBXLU-VGOFMYFVSA-N
CCC(\N=C\C1=CSC2=CC=CC=C12)C(O)=O
C13H13NO2S
CCC(N=CC1=CSC2=CC=CC=C12)C(O)=O
null
2-[(E)-[(1-benzothiophen-3-yl)methylidene]amino]butanoic acid
null
null
null
InChI=1S/C24H29NO10/c26-12-18(25-23(32)35-14-16-7-3-1-4-8-16)19(28)11-24(33,20(29)13-27)21(30)15-34-22(31)17-9-5-2-6-10-17/h1-10,13,18-21,26,28-30,33H,11-12,14-15H2,(H,25,32)/t18-,19+,20-,21-,24-/m1/s1
BFOUSXXQIIVTPD-KKRIOZGLSA-N
OC[C@@H](NC(=O)OCC1=CC=CC=C1)[C@@H](O)C[C@](O)([C@H](O)COC(=O)C1=CC=CC=C1)[C@H](O)C=O
C24H29NO10
null
null
(2R,3S,4S)-3-[(2S,3R)-3-{[(benzyloxy)carbonyl]amino}-2,4-dihydroxybutyl]-2,3,4-trihydroxy-5-oxopentyl benzoate
null
null
null
InChI=1S/C17H17BrO2/c1-13(19)2-3-14-6-10-17(11-7-14)20-12-15-4-8-16(18)9-5-15/h4-11H,2-3,12H2,1H3
BFOXXZAOXZVPSK-UHFFFAOYSA-N
CC(=O)CCC1=CC=C(OCC2=CC=C(Br)C=C2)C=C1
C17H17BrO2
CC(=O)CCC1=CC=C(OCC2=CC=C(Br)C=C2)C=C1
4-[4-[(4-bromophenyl)methoxy]phenyl]butan-2-one
4-{4-[(4-bromophenyl)methoxy]phenyl}butan-2-one
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0001098","CHEMONTID:0000128","CHEMONTID:0001029","CHEMONTID:0000118","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002341","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
null
null
InChI=1S/C38H66N10O14S/c1-17(2)15-25(38(61)62)47-37(60)30(21(7)49)48-35(58)24(13-14-63-8)45-32(55)20(6)42-33(56)23(10-12-28(52)53)46-34(57)22(9-11-26(39)50)44-27(51)16-41-31(54)19(5)43-36(59)29(40)18(3)4/h17-25,29-30,49H,9-16,40H2,1-8H3,(H2,39,50)(H,41,54)(H,42,56)(H,43,59)(H,44,51)(H,45,55)(H,46,57)(H,47,60)(H,48,58)(...
BFOXYCLZVGIEKE-BJXRBBLFSA-N
CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O
C38H66N10O14S
null
null
(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]propanamido]acetamido}-4-carbamoylbutanamido]-4-carboxybutanamido]propanamido]-4-(methylsulfanyl)butanamido]-3-hydroxybutanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C27H22Cl2F3N3O2/c1-3-22-23(34-35(26(36)24(28)29)25(33-22)21-7-5-4-6-16(21)2)19-10-8-17(9-11-19)18-12-14-20(15-13-18)37-27(30,31)32/h4-15,22,24H,3H2,1-2H3
BFPHCAJGJGVFBA-UHFFFAOYSA-N
CCC1N=C(N(N=C1C1=CC=C(C=C1)C1=CC=C(OC(F)(F)F)C=C1)C(=O)C(Cl)Cl)C1=C(C)C=CC=C1
C27H22Cl2F3N3O2
null
null
2,2-dichloro-1-[5-ethyl-3-(2-methylphenyl)-6-[4'-(trifluoromethoxy)-[1,1'-biphenyl]-4-yl]-2,5-dihydro-1,2,4-triazin-2-yl]ethan-1-one
null
null
null
InChI=1S/C42H60N12O14/c1-21(35(62)49-22(2)36(63)53-30(38(65)48-20-34(60)61)18-23-5-9-25(55)10-6-23)50-39(66)28(13-15-32(44)57)52-41(68)31(19-24-7-11-26(56)12-8-24)54-40(67)29(14-16-33(58)59)51-37(64)27(43)4-3-17-47-42(45)46/h5-12,21-22,27-31,55-56H,3-4,13-20,43H2,1-2H3,(H2,44,57)(H,48,65)(H,49,62)(H,50,66)(H,51,64)(H,5...
BFPJHQCFUQVNRZ-ARMAUAIUSA-N
[H]N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(O)=O
C42H60N12O14
null
null
(4S)-4-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C22H25N3O4/c1-24(2)11-5-8-21(27)23-19-7-4-6-15-13-25(14-18(15)19)22(28)17-10-9-16(29-3)12-20(17)26/h4-10,12,26H,11,13-14H2,1-3H3,(H,23,27)/b8-5+
BFPKCLWDDUUNGK-VMPITWQZSA-N
CN(C)C/C=C/C(=O)NC1=CC=CC2=C1CN(C2)C(=O)C3=C(C=C(C=C3)OC)O
C22H25N3O4
CN(C)CC=CC(=O)NC1=CC=CC2=C1CN(C2)C(=O)C3=C(C=C(C=C3)OC)O
(E)-4-(dimethylamino)-N-[2-(2-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide
(2E)-4-(dimethylamino)-N-[2-(2-hydroxy-4-methoxybenzoyl)-2,3-dihydro-1H-isoindol-4-yl]but-2-enamide
null
null
null
InChI=1S/C24H27Cl2NS2/c1-16-8-6-10-22(18(16)3)29-24(27-21-9-5-4-7-17(21)2)13-14-28-23-12-11-19(25)15-20(23)26/h4-5,7,9,11-16,18,22H,6,8,10H2,1-3H3/b14-13+,27-24?
BFPLXRPDZQNDAU-FZVZAPPZSA-N
CC1CCCC(SC(\C=C\SC2=C(Cl)C=C(Cl)C=C2)=NC2=C(C)C=CC=C2)C1C
C24H27Cl2NS2
null
null
(2E)-3-[(2,4-dichlorophenyl)sulfanyl]-1-[(2,3-dimethylcyclohexyl)sulfanyl]-N-(2-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C23H25F2N7O4/c1-6-15-8-7-9-17(32-23(33)30(4)28-29-32)16(15)12-35-19-11-13(2)18(10-14(19)3)31-22(36-20(24)25)26-21(27-31)34-5/h7-11,20H,6,12H2,1-5H3
BFPMSFOKUXSXFO-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC(C)=C(C=C1C)N1N=C(OC)N=C1OC(F)F
C23H25F2N7O4
null
null
1-[2-({4-[5-(difluoromethoxy)-3-methoxy-1H-1,2,4-triazol-1-yl]-2,5-dimethylphenoxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H20N2O/c29-24(26-17-25(26,18-26)21-14-8-3-9-15-21)28-23(20-12-6-2-7-13-20)16-22(27-28)19-10-4-1-5-11-19/h1-16H,17-18H2
BFPWOIAZTCFNKO-UHFFFAOYSA-N
O=C(N1N=C(C=C1C1=CC=CC=C1)C1=CC=CC=C1)C12CC1(C2)C1=CC=CC=C1
C26H20N2O
O=C(N1N=C(C=C1C1=CC=CC=C1)C1=CC=CC=C1)C12CC1(C2)C1=CC=CC=C1
null
3,5-diphenyl-1-{3-phenylbicyclo[1.1.0]butane-1-carbonyl}-1H-pyrazole
null
null
null
InChI=1S/C31H50N10O7/c1-19(26(43)40-23(30(47)48)11-5-6-14-32)38-28(45)24-13-8-16-41(24)29(46)22(12-7-15-36-31(34)35)39-25(42)18-37-27(44)21(33)17-20-9-3-2-4-10-20/h2-4,9-10,19,21-24H,5-8,11-18,32-33H2,1H3,(H,37,44)(H,38,45)(H,39,42)(H,40,43)(H,47,48)(H4,34,35,36)/t19-,21-,22-,23-,24-/m0/s1
BFPYPHBHHJVSMD-DUSBTPNUSA-N
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(O)=O
C31H50N10O7
null
null
(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-amino-3-phenylpropanamido]acetamido}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}propanamido]hexanoic acid
null
null
null
InChI=1S/C17H21NO3/c1-3-20-17(19)18-8-6-13(7-9-18)16-11-14-10-12(2)4-5-15(14)21-16/h4-5,10-11,13H,3,6-9H2,1-2H3
BFPZFOIVZQSIKA-UHFFFAOYSA-N
CCOC(=O)N1CCC(CC1)C1=CC2=CC(C)=CC=C2O1
C17H21NO3
CCOC(=O)N1CCC(CC1)C1=CC2=CC(C)=CC=C2O1
null
ethyl 4-(5-methyl-1-benzofuran-2-yl)piperidine-1-carboxylate
null
null
null
InChI=1S/C19H18BrN3O4/c1-12(2)27-19(24)8-17(13-3-5-15(20)6-4-13)18(9-21)14-7-16(23(25)26)11-22-10-14/h3-7,10-12,17-18H,8H2,1-2H3/t17-,18-/m1/s1
BFQDDPVFURQSEN-YTXKPMTASA-N
CC(C)OC(=O)C[C@@H]([C@H](C#N)C1=CN=CC(=C1)[N](=O)=O)C1=CC=C(Br)C=C1
C19H18BrN3O4
CC(C)OC(=O)CC(C(C#N)C1=CN=CC(=C1)N(=O)=O)C1=CC=C(Br)C=C1
null
propan-2-yl (3S,4S)-3-(4-bromophenyl)-4-cyano-4-(5-nitropyridin-3-yl)butanoate
null
null
null
InChI=1S/C25H16ClF3N4OS/c1-15(17-10-30-14-31-11-17)24(33-34-13-21-22(28)8-19(27)9-23(21)29)25-32-12-20(35-25)7-4-16-2-5-18(26)6-3-16/h2-3,5-6,8-12,14-15H,13H2,1H3
BFQGLYMOJCCGSP-UHFFFAOYSA-N
CC(C(=NOCC1=C(F)C=C(F)C=C1F)C1=NC=C(S1)C#CC1=CC=C(Cl)C=C1)C1=CN=CN=C1
C25H16ClF3N4OS
null
null
(1-{5-[2-(4-chlorophenyl)ethynyl]-1,3-thiazol-2-yl}-2-(pyrimidin-5-yl)propylidene)[(2,4,6-trifluorophenyl)methoxy]amine
null
null
null
InChI=1S/C54H29N5O/c1-2-13-31(14-3-1)57-40-21-11-22-41-47(40)48-42(57)28-29-43-49(48)50-44(27-25-35-33-16-6-8-20-39(33)58(41)52(35)50)59(43)54-55-38-26-24-30-12-4-5-15-32(30)46(38)51(56-54)37-19-10-18-36-34-17-7-9-23-45(34)60-53(36)37/h1-29H
BFQKSIVKGFFNDI-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=CC(=C12)C1=NC(=NC2=CC=C3C=CC=CC3=C12)N1C2=C3C4=C(C=C2)C2=CC=CC=C2N4C2=CC=CC4=C2C2=C(C=CC1=C32)N4C1=CC=CC=C1
C54H29N5O
null
null
15-(1-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}benzo[f]quinazolin-3-yl)-10-phenyl-10,15,26-triazaoctacyclo[14.11.0.0²,¹⁴.0³,¹¹.0⁴,⁹.0⁵,²⁶.0¹⁹,²⁷.0²⁰,²⁵]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaene
null
null
null
InChI=1S/C24H22F4N4O5/c1-5-18-22(34-4)11-21(36-18)14-9-13(2)20(10-16(14)25)35-12-15-17(32-23(33)31(3)29-30-32)7-6-8-19(15)37-24(26,27)28/h6-11H,5,12H2,1-4H3
BFQUSVKGUDQLRP-UHFFFAOYSA-N
CCC1=C(OC)C=C(O1)C1=CC(C)=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=C1F
C24H22F4N4O5
null
null
1-(2-{[4-(5-ethyl-4-methoxyfuran-2-yl)-5-fluoro-2-methylphenoxy]methyl}-3-(trifluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H14F3N5O3S/c1-27-19(29)28(26-25-27)15-8-3-2-5-11(15)9-31-18-24-14-10-30-16-12(17(14)32-18)6-4-7-13(16)20(21,22)23/h2-8H,9-10H2,1H3
BFQXUJOIEMVJSJ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC3=C(S2)C2=CC=CC(=C2OC3)C(F)(F)F)C=CC=C1
C20H14F3N5O3S
null
null
1-methyl-4-[2-({[6-(trifluoromethyl)-4H-chromeno[3,4-d][1,3]thiazol-2-yl]oxy}methyl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H17NO/c1-2-4-12(5-3-1)15-13-6-10-8-14-9-11(10)7-13/h1-5,10-11,13-14H,6-9H2/t10-,11+,13?
BFRIVTPNWZHDAO-QYJAPNMZSA-N
C1[C@@H]2CNC[C@@H]2CC1OC3=CC=CC=C3
C13H17NO
C1C(CC2C1CNC2)OC3=CC=CC=C3
(3aS,6aR)-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
(3aR,6aS)-5-phenoxy-octahydrocyclopenta[c]pyrrole
null
{"wo":1}
null
InChI=1S/C24H27ClN2O3S/c1-7-10-27-22(28)21(18(13-26-27)30-23(29)24(3,4)5)20-16-11-14(2)12-17(25)15(16)8-9-19(20)31-6/h8-9,11-13H,7,10H2,1-6H3
BFRKHGKDJSCHOY-UHFFFAOYSA-N
CCCN1N=CC(OC(=O)C(C)(C)C)=C(C1=O)C1=C(SC)C=CC2=C1C=C(C)C=C2Cl
C24H27ClN2O3S
null
null
5-[5-chloro-7-methyl-2-(methylsulfanyl)naphthalen-1-yl]-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C17H25N3O3/c1-12(2)16-9-4-13(3)10-17(16)19(18-21)11-14-5-7-15(8-6-14)20(22)23/h5-8,12-13,16-17H,4,9-11H2,1-3H3
BFRRIVZRVBATJC-UHFFFAOYSA-N
CC(C)C1CCC(C)CC1N(CC1=CC=C(C=C1)[N](=O)=O)N=O
C17H25N3O3
null
null
5-methyl-N-[(4-nitrophenyl)methyl]-N-nitroso-2-(propan-2-yl)cyclohexan-1-amine
null
null
null
InChI=1S/C20H17N7O2/c1-4-14-6-5-7-18(27-20(28)26(3)24-25-27)16(14)11-29-19-9-8-15(13(2)23-19)17-10-21-12-22-17/h1,5-10,12H,11H2,2-3H3,(H,21,22)
BFRRSWPVTFNHCG-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C3=CN=CN3)C(C)=N2)C(=CC=C1)C#C
C20H17N7O2
null
null
1-[3-ethynyl-2-({[5-(1H-imidazol-5-yl)-6-methylpyridin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H16ClN3O5/c1-2-10-16(19)21-12(17(26)22(10)18-20-5-6-27-18)15(25)11-13(23)8-3-4-9(7-8)14(11)24/h5-6,8-9,23H,2-4,7H2,1H3
BFRXYUNHSJDYCL-UHFFFAOYSA-N
CCC1=C(Cl)N=C(C(=O)C2=C(O)C3CCC(C3)C2=O)C(=O)N1C1=NC=CO1
C18H16ClN3O5
CCC1=C(Cl)N=C(C(=O)C2=C(O)C3CCC(C3)C2=O)C(=O)N1C1=NC=CO1
null
5-chloro-6-ethyl-3-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-1-(1,3-oxazol-2-yl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C9H8OS/c1-2-8(10)5-6-9-4-3-7-11-9/h2-7H,1H2/b6-5+
BFSBQXXHHPPECP-AATRIKPKSA-N
C=CC(=O)/C=C/C1=CC=CS1
C9H8OS
C=CC(=O)C=CC1=CC=CS1
(1E)-1-thiophen-2-ylpenta-1,4-dien-3-one
(4E)-5-(thiophen-2-yl)penta-1,4-dien-3-one
{"alternativeParents":["CHEMONTID:0000097","CHEMONTID:0001363","CHEMONTID:0000275","CHEMONTID:0000118","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004144","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","substituents":["Heteroaromat...
null
null
InChI=1S/C28H41ClN2O5S/c1-3-5-6-7-8-9-10-11-12-13-18-36-21-14-16-22(17-15-21)37(34,35)27(4-2)28(33)31-25-20-26(32)24(30)19-23(25)29/h14-17,19-20,27,32H,3-13,18,30H2,1-2H3,(H,31,33)
BFSDEVNRSZNTLU-UHFFFAOYSA-N
CCCCCCCCCCCCOC1=CC=C(C=C1)S(=O)(=O)C(CC)C(=O)NC2=C(C=C(C(=C2)O)N)Cl
C28H41ClN2O5S
CCCCCCCCCCCCOC1=CC=C(C=C1)S(=O)(=O)C(CC)C(=O)NC2=C(C=C(C(=C2)O)N)Cl
N-(4-amino-2-chloro-5-hydroxyphenyl)-2-(4-dodecoxyphenyl)sulfonylbutanamide
N-(4-amino-2-chloro-5-hydroxyphenyl)-2-[4-(dodecyloxy)benzenesulfonyl]butanamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0000284","CHEMONTID:0004654","CHEMONTID:0003282","CHEMONTID:0002772","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0001099","CHEMONTID:0004646","CHEMONTID:0000128","CHEMONTID:0000331","CHEMONTID:0001030","CHEMONTID:0000505","CHEMONTID:000...
null
null
InChI=1S/C33H44O10S2/c1-17(34)39-16-24-27(40-18(2)35)28(41-19(3)36)29(42-20(4)37)31(43-24)45-30(25-12-11-13-44-25)21-14-22(32(5,6)7)26(38)23(15-21)33(8,9)10/h11-15,24,27-31,38H,16H2,1-10H3/t24-,27-,28+,29-,30+,31+/m1/s1
BFSFAXPGZJXODW-NUSVBXRBSA-N
CC(=O)OC[C@H]1O[C@@H](S[C@H](C2=CC=CS2)C2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
C33H44O10S2
CC(=O)OCC1OC(SC(C2=CC=CS2)C2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
null
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(S)-(3,5-di-tert-butyl-4-hydroxyphenyl)(thiophen-2-yl)methyl]sulfanyl}oxan-2-yl]methyl acetate
null
null
null
InChI=1S/C30H29FN8OS/c1-18(2)33-15-21-7-4-5-10-23(21)19-11-12-25(24(31)14-19)38-16-26-27(34-17-38)29(41-3)37-39(26)22-9-6-8-20(13-22)28-35-36-30(32)40-28/h4-14,17-18,33H,15-16H2,1-3H3,(H2,32,36)
BFSLQFPELKCQHD-UHFFFAOYSA-N
CSC1=NN(C2=C1N=CN(C2)C1=C(F)C=C(C=C1)C1=C(CNC(C)C)C=CC=C1)C1=CC(=CC=C1)C1=NN=C(N)O1
C30H29FN8OS
null
null
5-{3-[6-(3-fluoro-2'-{[(propan-2-yl)amino]methyl}-[1,1'-biphenyl]-4-yl)-3-(methylsulfanyl)-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-1-yl]phenyl}-1,3,4-oxadiazol-2-amine
null
null
null
InChI=1S/C33H33Cl2F3N8O9S/c1-18(47)25-26(56(2)53)28(46(42-25)27-22(34)13-21(15-40-27)33(36,37)38)41-32(50)55-31(54-30(49)20-7-5-3-4-6-8-20)29(48)44-12-11-43(24(44)17-45(51)52)16-19-9-10-23(35)39-14-19/h9-10,13-15,17,20,31H,3-8,11-12,16H2,1-2H3,(H,41,50)/b24-17+
BFSSDUASDKVYED-JJIBRWJFSA-N
CC(=O)C1=NN(C(NC(=O)OC(OC(=O)C2CCCCCC2)C(=O)N2CCN(CC3=CN=C(Cl)C=C3)\C2=C/[N](=O)=O)=C1[S](C)=O)C1=C(Cl)C=C(C=N1)C(F)(F)F
C33H33Cl2F3N8O9S
null
null
1-[({3-acetyl-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-methanesulfinyl-1H-pyrazol-5-yl}carbamoyl)oxy]-2-[(2E)-3-[(6-chloropyridin-3-yl)methyl]-2-(nitromethylidene)imidazolidin-1-yl]-2-oxoethyl cycloheptanecarboxylate
null
null
null
InChI=1S/C58H41N5/c1-58(2)48-21-11-13-23-51(48)63(52-24-14-12-22-49(52)58)45-31-25-38(26-32-45)43-30-35-50-47(37-43)54-46-20-10-9-15-39(46)29-36-53(54)62(50)44-33-27-42(28-34-44)57-60-55(40-16-5-3-6-17-40)59-56(61-57)41-18-7-4-8-19-41/h3-37H,1-2H3
BFSUWUJQQURQOO-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2N(C2=CC=C(C=C2)C2=CC=C3N(C4=C(C3=C2)C2=CC=CC=C2C=C4)C2=CC=C(C=C2)C2=NC(=NC(=N2)C2=CC=CC=C2)C2=CC=CC=C2)C2=CC=CC=C12
C58H41N5
null
null
10-(4-{7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7H-benzo[c]carbazol-10-yl}phenyl)-9,9-dimethyl-9,10-dihydroacridine
null
null
null
InChI=1S/C33H37N11O2/c1-46-32(45)30-26-13-15-41(19-27(26)44(40-30)24-10-2-5-21(17-24)31-37-33(34)39-38-31)28-12-11-25(18-36-28)42-16-14-35-29(42)20-43(22-6-3-7-22)23-8-4-9-23/h2,5,10-12,14,16-18,22-23H,3-4,6-9,13,15,19-20H2,1H3,(H3,34,37,38,39)
BFSZNGNIXKNWQJ-UHFFFAOYSA-N
COC(=O)C1=NN(C2=C1CCN(C2)C1=CC=C(C=N1)N1C=CN=C1CN(C1CCC1)C1CCC1)C1=CC(=CC=C1)C1=NN=C(N)N1
C33H37N11O2
COC(=O)C1=NN(C2=C1CCN(C2)C1=CC=C(C=N1)N1C=CN=C1CN(C1CCC1)C1CCC1)C1=CC(=CC=C1)C1=NN=C(N)N1
null
methyl 1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-6-(5-{2-[(dicyclobutylamino)methyl]-1H-imidazol-1-yl}pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxylate
null
null
null
InChI=1S/Sn/q-2
BFTAEGOFLQDBSV-UHFFFAOYSA-N
[Sn--]
Sn
null
null
λ⁻²-stannanediuide
null
null
null