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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/C21H20N8O.ClH/c1-13-4-5-20(24-9-13)16-6-17(8-19(7-16)29-15(3)26-27-28-29)21(30)25-12-18-11-22-14(2)10-23-18;/h4-11H,12H2,1-3H3,(H,25,30);1H
BEKQVNWOLQOUBL-UHFFFAOYSA-N
Cl.CC1=NN=NN1C1=CC(=CC(=C1)C(=O)NCC1=NC=C(C)N=C1)C1=CC=C(C)C=N1
C21H21ClN8O
null
null
3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-(5-methylpyridin-2-yl)benzamide hydrochloride
null
null
null
InChI=1S/C14H8BrF5N6O2.Na/c1-6-23-24-12(28-6)22-11(27)7-2-3-8(13(16,17)14(18,19)20)10(9(7)15)26-5-4-21-25-26;/h2-5H,1H3,(H,22,24,27);
BEKSHKWZJJXBFF-UHFFFAOYSA-N
[Na].CC1=NN=C(NC(=O)C2=C(Br)C(N3C=CN=N3)=C(C=C2)C(F)(F)C(F)(F)F)O1
C14H8BrF5N6NaO2
null
null
2-bromo-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(1,1,2,2,2-pentafluoroethyl)-3-(1H-1,2,3-triazol-1-yl)benzamide sodium
null
null
null
InChI=1S/C26H34FNOS2/c1-6-8-15-24(19(3)7-2)31-25(28-21-12-10-13-22(18-21)29-5)16-17-30-26-20(4)11-9-14-23(26)27/h9-14,16-19,24H,6-8,15H2,1-5H3/b17-16+,28-25?
BEKSPPCYGTZARR-GOAGLACISA-N
CCCCC(SC(\C=C\SC1=C(C)C=CC=C1F)=NC1=CC(OC)=CC=C1)C(C)CC
C26H34FNOS2
null
null
(2E)-3-[(2-fluoro-6-methylphenyl)sulfanyl]-N-(3-methoxyphenyl)-1-[(3-methyloctan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C24H26Cl2FN3O2/c1-29-9-11-30(12-10-29)22(31)21(14-16-3-2-4-18(27)13-16)28-23(32)24(7-8-24)19-6-5-17(25)15-20(19)26/h2-6,13,15,21H,7-12,14H2,1H3,(H,28,32)/t21-/m0/s1
BEKTWPRBXBXYIK-NRFANRHFSA-N
CN1CCN(CC1)C(=O)[C@H](CC1=CC(F)=CC=C1)NC(=O)C1(CC1)C1=C(Cl)C=C(Cl)C=C1
C24H26Cl2FN3O2
CN1CCN(CC1)C(=O)C(CC1=CC(F)=CC=C1)NC(=O)C1(CC1)C1=C(Cl)C=C(Cl)C=C1
1-(2,4-dichlorophenyl)-N-[(2S)-3-(3-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide
1-(2,4-dichlorophenyl)-N-[(2S)-3-(3-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide
null
{"wo":1}
null
InChI=1S/C62H57BN2O/c1-34-24-36(3)55(37(4)25-34)40-16-15-17-44(28-40)64-51-29-41(56-38(5)26-35(2)27-39(56)6)20-22-49(51)63-59-52(64)33-54-57(45-18-13-14-19-53(45)66-54)58(59)48-32-43(62(10,11)12)31-47-46-30-42(61(7,8)9)21-23-50(46)65(63)60(47)48/h13-33H,1-12H3
BEKUQUDBASABIC-UHFFFAOYSA-N
CC1=CC(C)=C(C(C)=C1)C1=CC=CC(=C1)N1C2=CC(=CC=C2B2N3C4=CC=C(C=C4C4=C3C(=CC(=C4)C(C)(C)C)C3=C4C(OC5=CC=CC=C45)=CC1=C23)C(C)(C)C)C1=C(C)C=C(C)C=C1C
C62H57BN2O
null
null
25,30-di-tert-butyl-13-{2',4',6'-trimethyl-[1,1'-biphenyl]-3-yl}-16-(2,4,6-trimethylphenyl)-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.1²¹,²⁸.0²,¹⁰.0³,⁸.0¹²,³³.0¹⁴,¹⁹.0²²,²⁷.0³²,³⁴]tetratriaconta-1,3,5,7,10,12(33),14,16,18,22,24,26,28(34),29,31-pentadecaene
null
null
null
InChI=1S/C16H9ClF4N2/c1-8-7-9(5-6-10(8)17)23-14(15(20)22-16(23)21)13-11(18)3-2-4-12(13)19/h2-7H,1H3
BELBVWCGMCKGPN-UHFFFAOYSA-N
CC1=C(Cl)C=CC(=C1)N1C(F)=NC(F)=C1C1=C(F)C=CC=C1F
C16H9ClF4N2
null
null
1-(4-chloro-3-methylphenyl)-5-(2,6-difluorophenyl)-2,4-difluoro-1H-imidazole
null
null
null
InChI=1S/C47H37NO/c1-46(2)36-14-8-11-30-25-32(27-38(46)43(30)36)29-19-21-33(22-20-29)48(40-16-10-18-42-45(40)35-13-4-5-17-41(35)49-42)34-26-31-12-9-15-37-44(31)39(28-34)47(37)23-6-3-7-24-47/h4-5,8-22,25-28H,3,6-7,23-24H2,1-2H3
BELCVPGAKXLDMY-UHFFFAOYSA-N
CC1(C)C2=CC=CC3=CC(=CC1=C23)C1=CC=C(C=C1)N(C1=CC2=C3C(=CC=C2)C2(CCCCC2)C3=C1)C1=C2C(OC3=CC=CC=C23)=CC=C1
C47H37NO
CC1(C)C2=CC=CC3=CC(=CC1=C23)C1=CC=C(C=C1)N(C1=CC2=C3C(=CC=C2)C2(CCCCC2)C3=C1)C1=C2C(OC3=CC=CC=C23)=CC=C1
null
N-(4-{2,2-dimethyltricyclo[5.3.1.0³,¹¹]undeca-1(10),3(11),4,6,8-pentaen-5-yl}phenyl)-N-{spiro[cyclohexane-1,2'-tricyclo[5.3.1.0³,¹¹]undecane]-1'(10'),3',5',7'(11'),8'-pentaen-5'-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-amine
null
null
null
InChI=1S/C11H14N2O.C4H4O4.2H2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11;5-3(6)1-2-4(7)8;;/h2-3,6-7,13H,4-5,12H2,1H3;1-2H,(H,5,6)(H,7,8);2*1H2/b;2-1+;;
BELFMZVCADRSDX-WFNHHOHWSA-N
OC(=O)\C=C\C(O)=O.O.O.COC1=CC=C2NC=C(CCN)C2=C1
C15H22N2O7
null
null
(2E)-but-2-enedioic acid 2-(5-methoxy-1H-indol-3-yl)ethan-1-amine dihydrate
null
null
null
InChI=1S/C12H17F3O4/c1-5-6(16)7-8(12(13,14)15)18-10(11(2,3)4)19-9(7)17/h5-8,10,16H,1H2,2-4H3/t6-,7+,8-,10+/m1/s1
BELFUAVRVCWGIB-JIOCBJNQSA-N
[H][C@]1([C@H](O)C=C)[C@@H](O[C@@H](OC1=O)C(C)(C)C)C(F)(F)F
C12H17F3O4
null
null
(2S,5S,6R)-2-tert-butyl-5-[(1R)-1-hydroxyprop-2-en-1-yl]-6-(trifluoromethyl)-1,3-dioxan-4-one
null
null
null
InChI=1S/C22H16BrCl2F3N2O4S/c23-9-10-29-21(31)13-1-4-15(5-2-13)34-20-8-3-14(24)11-19(20)30-35(32,33)16-6-7-18(25)17(12-16)22(26,27)28/h1-8,11-12,30H,9-10H2,(H,29,31)
BELGKKMYWNLWED-UHFFFAOYSA-N
FC(F)(F)C1=C(Cl)C=CC(=C1)[S](=O)(=O)NC1=C(OC2=CC=C(C=C2)C(=O)NCCBr)C=CC(Cl)=C1
C22H16BrCl2F3N2O4S
null
null
N-(2-bromoethyl)-4-{4-chloro-2-[4-chloro-3-(trifluoromethyl)benzenesulfonamido]phenoxy}benzamide
null
null
null
InChI=1S/C27H22N4O3/c28-26-24(25(31-34-26)20-12-5-2-6-13-20)23-21-14-8-7-11-19(21)15-16-22(23)29-30-27(32)33-17-18-9-3-1-4-10-18/h1-16,29H,17,28H2,(H,30,32)
BELISTFGUDEXSF-UHFFFAOYSA-N
NC1=C(C(=NO1)C1=CC=CC=C1)C1=C(NNC(=O)OCC2=CC=CC=C2)C=CC2=C1C=CC=C2
C27H22N4O3
null
null
N'-[1-(5-amino-3-phenyl-1,2-oxazol-4-yl)naphthalen-2-yl](benzyloxy)carbohydrazide
null
null
null
InChI=1S/C13H8IN7O/c1-8-19-7-21(20-8)12-11(9(4-15)2-3-16-12)22-13-17-5-10(14)6-18-13/h2-3,5-7H,1H3
BELITJMZKQFYRV-UHFFFAOYSA-N
CC1=NN(C=N1)C1=C(OC2=NC=C(I)C=N2)C(=CC=N1)C#N
C13H8IN7O
null
null
3-[(5-iodopyrimidin-2-yl)oxy]-2-(3-methyl-1H-1,2,4-triazol-1-yl)pyridine-4-carbonitrile
null
null
null
InChI=1S/C20H17ClF3N3O4/c1-29-12-7-8-14(16(9-12)30-2)25-18(28)11-31-19-10-17(20(22,23)24)26-27(19)15-6-4-3-5-13(15)21/h3-10H,11H2,1-2H3,(H,25,28)
BELLIJGKENJYDR-UHFFFAOYSA-N
COC1=CC(OC)=C(NC(=O)COC2=CC(=NN2C2=C(Cl)C=CC=C2)C(F)(F)F)C=C1
C20H17ClF3N3O4
COC1=CC(=C(C=C1)NC(=O)COC2=CC(=NN2C3=CC=CC=C3Cl)C(F)(F)F)OC
2-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-(2,4-dimethoxyphenyl)acetamide
2-{[1-(2-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]oxy}-N-(2,4-dimethoxyphenyl)acetamide
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{"us":2}
null
InChI=1S/C14H8BrF3IN5O/c1-24-6-22-11(12(24)14(16,17)18)10-8(2-3-9(15)23-10)25-13-20-4-7(19)5-21-13/h2-6H,1H3
BELMOLHSCWTTTB-UHFFFAOYSA-N
CN1C=NC(=C1C(F)(F)F)C1=C(OC2=NC=C(I)C=N2)C=CC(Br)=N1
C14H8BrF3IN5O
CN1C=NC(=C1C(F)(F)F)C1=C(OC2=NC=C(I)C=N2)C=CC(Br)=N1
null
2-({6-bromo-2-[1-methyl-5-(trifluoromethyl)-1H-imidazol-4-yl]pyridin-3-yl}oxy)-5-iodopyrimidine
null
null
null
InChI=1S/C15H12BrN5O2S/c1-2-10-8-20(9-19-10)14-12(16)4-3-5-13(14)24-15-17-6-11(7-18-15)21(22)23/h3-9H,2H2,1H3
BELODKKWWBUIPY-UHFFFAOYSA-N
CCC1=CN(C=N1)C1=C(SC2=NC=C(C=N2)[N](=O)=O)C=CC=C1Br
C15H12BrN5O2S
null
null
2-{[3-bromo-2-(4-ethyl-1H-imidazol-1-yl)phenyl]sulfanyl}-5-nitropyrimidine
null
null
null
InChI=1S/C29H34N2O6/c1-35-21-8-6-18(13-22(21)36-2)27(33)30-19-9-10-29(34)23-14-17-5-7-20(32)25-24(17)28(29,26(19)37-25)11-12-31(23)15-16-3-4-16/h5-8,13,16,19,23,26,32,34H,3-4,9-12,14-15H2,1-2H3,(H,30,33)/t19-,23-,26+,28+,29-/m1/s1
BELSPMOZUYGLIO-CBSYONAGSA-N
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CC[C@H]2NC(=O)C1=CC(OC)=C(OC)C=C1
C29H34N2O6
null
null
N-[(1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-yl]-3,4-dimethoxybenzamide
null
null
null
InChI=1S/C20H19FN6OS/c1-28-19-9-15(19)4-2-14-3-5-16(17(21)8-14)18(11-27-13-22-12-25-27)26-24-10-20-23-6-7-29-20/h3,5-8,12-13,15,19,24H,9-11H2,1H3
BELWIUPDXUIMJB-UHFFFAOYSA-N
COC1CC1C#CC1=CC(F)=C(C=C1)C(CN1C=NC=N1)=NNCC1=NC=CS1
C20H19FN6OS
null
null
1-(2-{2-fluoro-4-[2-(2-methoxycyclopropyl)ethynyl]phenyl}-2-{2-[(1,3-thiazol-2-yl)methyl]hydrazin-1-ylidene}ethyl)-1H-1,2,4-triazole
null
null
null
InChI=1S/C19H18ClNO2/c1-19(2)14-9-5-7-11-16(14)21(12-17(19)20)15-10-6-4-8-13(15)18(22)23-3/h4-12H,1-3H3
BELWWEXPZJDDNP-UHFFFAOYSA-N
COC(=O)C1=C(C=CC=C1)N1C=C(Cl)C(C)(C)C2=CC=CC=C12
C19H18ClNO2
null
null
methyl 2-(3-chloro-4,4-dimethyl-1,4-dihydroquinolin-1-yl)benzoate
null
null
null
InChI=1S/C93H127N17O26S/c1-47(2)36-64(101-81(123)62(94)42-74(118)119)88(130)108-76(48(3)4)90(132)97-46-73(117)107-77(49(5)6)92(134)109-78(50(7)8)91(133)98-52(11)80(122)95-44-72(116)100-66(38-54-18-26-58(111)27-19-54)84(126)103-68(40-56-22-30-60(113)31-23-56)86(128)105-69(41-57-24-32-61(114)33-25-57)87(129)104-67(39-55-...
BELYPOGUTGNQEO-KZMHUTPQSA-N
CSCC[C@H](NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C...
C93H127N17O26S
null
null
(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-methylpentanamido]-3-methylbutanamido]acetamido}-3-methylbutanamido]-3-methylbutanamido]propanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanam...
null
null
null
InChI=1S/C23H28N2O2/c1-23(26,20-6-3-2-4-7-20)21-12-15-25(16-13-21)14-5-17-27-22-10-8-19(18-24)9-11-22/h2-4,6-11,21,26H,5,12-17H2,1H3
BEMCOBAYLGRGFI-UHFFFAOYSA-N
CC(C1CCN(CC1)CCCOC2=CC=C(C=C2)C#N)(C3=CC=CC=C3)O
C23H28N2O2
CC(C1CCN(CC1)CCCOC2=CC=C(C=C2)C#N)(C3=CC=CC=C3)O
4-[3-[4-(1-hydroxy-1-phenylethyl)piperidin-1-yl]propoxy]benzonitrile
4-{3-[4-(1-hydroxy-1-phenylethyl)piperidin-1-yl]propoxy}benzonitrile
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null
null
InChI=1S/C15H11Cl2F4NO2S/c1-2-25(23)12-7-22-6-11(17)13(12)14(18)9-4-3-8(5-10(9)16)24-15(19,20)21/h3-7,14H,2H2,1H3
BEMFEIXRKQNGIB-UHFFFAOYSA-N
CC[S](=O)C1=CN=CC(Cl)=C1C(F)C1=C(Cl)C=C(OC(F)(F)F)C=C1
C15H11Cl2F4NO2S
null
null
3-chloro-4-{[2-chloro-4-(trifluoromethoxy)phenyl](fluoro)methyl}-5-(ethanesulfinyl)pyridine
null
null
null
InChI=1S/C44H27NO/c1-2-12-28(13-3-1)29-14-10-15-30(26-29)45(31-24-25-41-39(27-31)34-18-8-9-23-40(34)46-41)44-38-20-7-5-17-33(38)36-22-11-21-35-32-16-4-6-19-37(32)43(44)42(35)36/h1-27H
BEMGFGDKEWIZGF-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC(=CC=C1)C1=CC=CC=C1)C1=C2C=CC=CC2=C2C=CC=C3C4=CC=CC=C4C1=C23
C44H27NO
O1C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC(=CC=C1)C1=CC=CC=C1)C1=C2C=CC=CC2=C2C=CC=C3C4=CC=CC=C4C1=C23
null
N-{benzo[b]fluoranthen-8-yl}-N-{[1,1'-biphenyl]-3-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
null
null
InChI=1S/C44H26N2O/c1-3-10-27(11-4-1)32-15-8-17-34-33(32)16-9-18-35(34)44-45-37(28-12-5-2-6-13-28)26-38(46-44)36-25-24-31-23-22-30-21-20-29-14-7-19-39-40(29)41(30)42(31)43(36)47-39/h1-26H
BEMIGOSQDKAUFV-UHFFFAOYSA-N
O1C2=CC=CC3=C2C2=C4C(C=CC(=C14)C1=NC(=NC(=C1)C1=CC=CC=C1)C1=CC=CC4=C1C=CC=C4C1=CC=CC=C1)=CC=C2C=C3
C44H26N2O
C1=CC=C(C=C1)C2=CC=CC3=C2C=CC=C3C4=NC(=CC(=N4)C5=C6C7=C(C=CC8=C7C9=C(C=CC=C9O6)C=C8)C=C5)C1=CC=CC=C1
4-(19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),9,11(16),12,14-nonaen-2-yl)-6-phenyl-2-(5-phenylnaphthalen-1-yl)pyrimidine
4-{19-oxapentacyclo[13.3.1.0⁵,¹⁸.0⁸,¹⁷.0¹¹,¹⁶]nonadeca-1,3,5,7,9,11(16),12,14,17-nonaen-2-yl}-6-phenyl-2-(5-phenylnaphthalen-1-yl)pyrimidine
null
null
null
InChI=1S/C25H37Cl2N3O/c1-7-10-11-17(4)14-21-23(25(27)29-28-24(21)26)22-18(5)15-20(16-19(22)6)31-13-12-30(8-2)9-3/h15-17H,7-14H2,1-6H3
BEMKXXVNEDHHEC-UHFFFAOYSA-N
CCCCC(C)CC1=C(Cl)N=NC(Cl)=C1C1=C(C)C=C(OCCN(CC)CC)C=C1C
C25H37Cl2N3O
null
null
(2-{4-[3,6-dichloro-5-(2-methylhexyl)pyridazin-4-yl]-3,5-dimethylphenoxy}ethyl)diethylamine
null
null
null
InChI=1S/C9H8O2/c10-7-1-3-8-5-6-9(11-8)4-2-7/h1-6,8-9H/b3-1-,4-2-/t8-,9+
BEMMGZPBCCMIAI-KHAXVWIQSA-N
C1=C[C@@H]/2O[C@H]1/C=C\C(=O)/C=C2
C9H8O2
C1=CC2C=CC(=O)C=CC1O2
(1R,2Z,5Z,7S)-10-oxabicyclo[5.2.1]deca-2,5,8-trien-4-one
(1R,2Z,5Z,7S)-10-oxabicyclo[5.2.1]deca-2,5,8-trien-4-one
null
null
null
InChI=1S/C26H27F3N2O4/c1-2-3-4-5-6-9-31-25(16-11-18(27)21(29)19(28)12-16)30-13-17(26(31)35)24(34)20-22(32)14-7-8-15(10-14)23(20)33/h11-15,32H,2-10H2,1H3
BEMNAKRBLOKFDR-UHFFFAOYSA-N
CCCCCCCN1C(=O)C(=CN=C1C1=CC(F)=C(F)C(F)=C1)C(=O)C1=C(O)C2CCC(C2)C1=O
C26H27F3N2O4
null
null
3-heptyl-5-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-2-(3,4,5-trifluorophenyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C33H20ClFN6O4S3/c34-22-8-12-25(13-9-22)41-28(20-6-10-23(35)11-7-20)27-29(37-41)40(30(42)21-4-2-1-3-5-21)33(46)39(31(27)43)24-14-16-26(17-15-24)48(44,45)38-32-36-18-19-47-32/h1-19H,(H,36,38)
BEMRADSHFFFVHQ-UHFFFAOYSA-N
FC1=CC=C(C=C1)C1=C2C(=NN1C1=CC=C(Cl)C=C1)N(C(=O)C1=CC=CC=C1)C(=S)N(C2=O)C1=CC=C(C=C1)[S](=O)(=O)NC1=NC=CS1
C33H20ClFN6O4S3
null
null
4-[7-benzoyl-2-(4-chlorophenyl)-3-(4-fluorophenyl)-4-oxo-6-sulfanylidene-2H,4H,5H,6H,7H-pyrazolo[3,4-d]pyrimidin-5-yl]-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide
null
null
null
InChI=1S/C19H19ClF3N3O3/c1-3-12-14(18(29)25(2)24-12)17(28)10-7-8-11(19(21,22)23)16(15(10)20)26-9-5-4-6-13(26)27/h7-8,29H,3-6,9H2,1-2H3
BEMSPPYPXWMPII-UHFFFAOYSA-N
CCC1=NN(C)C(O)=C1C(=O)C1=C(Cl)C(N2CCCCC2=O)=C(C=C1)C(F)(F)F
C19H19ClF3N3O3
null
null
1-[2-chloro-3-(3-ethyl-5-hydroxy-1-methyl-1H-pyrazole-4-carbonyl)-6-(trifluoromethyl)phenyl]piperidin-2-one
null
null
null
InChI=1S/C16H17ClF4N4O/c1-3-24(2)25(10-16(19,20)21)9-12-13(18)5-4-6-14(12)26-15-22-7-11(17)8-23-15/h4-8H,3,9-10H2,1-2H3
BEMVMUONMPTZTP-UHFFFAOYSA-N
CCN(C)N(CC1=C(OC2=NC=C(Cl)C=N2)C=CC=C1F)CC(F)(F)F
C16H17ClF4N4O
CCN(C)N(CC1=C(OC2=NC=C(Cl)C=N2)C=CC=C1F)CC(F)(F)F
null
5-chloro-2-(2-{[2-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)hydrazin-1-yl]methyl}-3-fluorophenoxy)pyrimidine
null
null
null
InChI=1S/C19H20FN3O3/c1-12(7-8-21)11-25-16-6-4-13-3-5-15(20)18(17(13)16)26-19-22-9-14(24-2)10-23-19/h3,5,9-10,12,16H,4,6-7,11H2,1-2H3
BEMVVKDGJVNWIR-UHFFFAOYSA-N
COC1=CN=C(OC2=C3C(CCC3=CC=C2F)OCC(C)CC#N)N=C1
C19H20FN3O3
null
null
4-({6-fluoro-7-[(5-methoxypyrimidin-2-yl)oxy]-2,3-dihydro-1H-inden-1-yl}oxy)-3-methylbutanenitrile
null
null
null
InChI=1S/C24H30F2N4O3/c1-6-9-29(3)14-24(22(31)27-19-7-8-20(25)28-21(19)26)18(13-30(4)23(24)32)16-10-15(2)11-17(12-16)33-5/h7-8,10-12,18H,6,9,13-14H2,1-5H3,(H,27,31)
BEMWWNWUORRHOF-UHFFFAOYSA-N
CCCN(C)CC1(C(CN(C)C1=O)C1=CC(OC)=CC(C)=C1)C(=O)NC1=C(F)N=C(F)C=C1
C24H30F2N4O3
null
null
N-(2,6-difluoropyridin-3-yl)-4-(3-methoxy-5-methylphenyl)-1-methyl-3-{[methyl(propyl)amino]methyl}-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C20H23N3O/c1-3-23(4-2)14-15-24-20-18-13-9-8-12-17(18)19(21-22-20)16-10-6-5-7-11-16/h5-13H,3-4,14-15H2,1-2H3
BEMXHXWRMOEJOX-UHFFFAOYSA-N
CCN(CC)CCOC1=NN=C(C2=CC=CC=C21)C3=CC=CC=C3
C20H23N3O
CCN(CC)CCOC1=NN=C(C2=CC=CC=C21)C3=CC=CC=C3
N,N-diethyl-2-(4-phenylphthalazin-1-yl)oxyethanamine
diethyl({2-[(4-phenylphthalazin-1-yl)oxy]ethyl})amine
{"alternativeParents":["CHEMONTID:0000209","CHEMONTID:0000128","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004147","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
null
null
InChI=1S/C39H47N5O5/c1-5-7-17-29(34(45)36(47)40-18-6-2)41-35(46)33-31-28(39(31,3)4)22-44(33)37(48)32(26-19-24-15-11-12-16-25(24)20-26)43-38(49)42-30-21-27(30)23-13-9-8-10-14-23/h5-6,8-16,26-33H,1-2,7,17-22H2,3-4H3,(H,40,47)(H,41,46)(H2,42,43,49)/t27?,28?,29?,30-,31?,32-,33-/m0/s1
BEMXLUJNCJHARB-RIRZHSAXSA-N
[H]C12CN([C@H](C(=O)NC(CCC=C)C(=O)C(=O)NCC=C)C1([H])C2(C)C)C(=O)[C@@H](NC(=O)N[C@H]1CC1C1=CC=CC=C1)C1CC2=CC=CC=C2C1
C39H47N5O5
[H]C12CN(C(C(=O)NC(CCC=C)C(=O)C(=O)NCC=C)C1([H])C2(C)C)C(=O)C(NC(=O)NC1CC1C1=CC=CC=C1)C1CC2=CC=CC=C2C1
null
3-{[(2S)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-({[(1S)-2-phenylcyclopropyl]carbamoyl}amino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-2-oxo-N-(prop-2-en-1-yl)hept-6-enamide
null
null
null
InChI=1S/C20H21F3N2O4/c1-27-17-5-3-4-15(18(17)28-2)12-24-11-13-6-8-14(9-7-13)16-10-19(26,29-25-16)20(21,22)23/h3-9,24,26H,10-12H2,1-2H3
BEMXQUVVSDYNLB-UHFFFAOYSA-N
COC1=CC=CC(CNCC2=CC=C(C=C2)C2=NOC(O)(C2)C(F)(F)F)=C1OC
C20H21F3N2O4
COC1=CC=CC(=C1OC)CNCC2=CC=C(C=C2)C3=NOC(C3)(C(F)(F)F)O
3-[4-[[(2,3-dimethoxyphenyl)methylamino]methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
3-[4-({[(2,3-dimethoxyphenyl)methyl]amino}methyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-ol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000185","CHEMONTID:0004742","CHEMONTID:0002673","CHEMONTID:0000138","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0002211","CHEMONTID:0002609","CHEMONTID:0004140","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:000...
{"ep":1,"us":1}
null
InChI=1S/C21H24FN3O5/c1-28-21(13-18(24-30-21)14-4-2-5-15(22)12-14)20(27)23-17-7-3-6-16(17)19(26)25-8-10-29-11-9-25/h2-5,7,12,16-17H,6,8-11,13H2,1H3,(H,23,27)
BENBDSHJCBVRQQ-UHFFFAOYSA-N
COC1(CC(=NO1)C1=CC(F)=CC=C1)C(=O)NC1C=CCC1C(=O)N1CCOCC1
C21H24FN3O5
COC1(CC(=NO1)C1=CC(F)=CC=C1)C(=O)NC1C=CCC1C(=O)N1CCOCC1
null
3-(3-fluorophenyl)-5-methoxy-N-[5-(morpholine-4-carbonyl)cyclopent-2-en-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C22H24Cl2N3O3.ClH/c1-3-4-17(20-10-7-18(23)11-21(20)24)12-27-14-26(13-25-27)15-29-22(28)30-19-8-5-16(2)6-9-19;/h5-11,13-14,17H,3-4,12,15H2,1-2H3;1H/q+1;/p-1
BENBJEVPMLTQIM-UHFFFAOYSA-M
[Cl-].CCCC(CN1C=[N+](COC(=O)OC2=CC=C(C)C=C2)C=N1)C1=C(Cl)C=C(Cl)C=C1
C22H24Cl3N3O3
null
null
1-[2-(2,4-dichlorophenyl)pentyl]-4-({[(4-methylphenoxy)carbonyl]oxy}methyl)-1H-1,2,4-triazol-4-ium chloride
null
null
null
InChI=1S/C28H21BrN2O4/c29-24-11-4-5-12-26(24)35-23-15-13-19(14-16-23)17-25(31-27(33)20-7-2-1-3-8-20)28(34)30-21-9-6-10-22(32)18-21/h1-18,32H,(H,30,34)(H,31,33)/b25-17-
BENCCIJZIBGARB-UQQQWYQISA-N
C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(C=C2)OC3=CC=CC=C3Br)/C(=O)NC4=CC(=CC=C4)O
C28H21BrN2O4
O=C(Nc1cccc(O)c1)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1
N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-(3-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
(2Z)-3-[4-(2-bromophenoxy)phenyl]-N-(3-hydroxyphenyl)-2-(phenylformamido)prop-2-enamide
{"alternativeParents":["CHEMONTID:0000179","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0002810","CHEMONTID:0002463","CHEMONTID:0000285","CHEMONTID:0004742","CHEMONTID:0000321","CHEMONTID:0002341","CHEMONTID:0003282","CHEMONTID:0001098","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0001029","CHEMONTID:000166...
{"us":2}
null
InChI=1S/C14H17N5O8S/c1-28(25,26)14-17-10(15)6-7(21)4(11(16)24)2-19(12(6)18-14)13-9(23)8(22)5(3-20)27-13/h2,5,8-9,13,20,22-23H,3H2,1H3,(H2,16,24)(H2,15,17,18)/t5-,8-,9-,13-/m1/s1
BENCFYAZKNWZAL-FITJORAGSA-N
C[S](=O)(=O)C1=NC(N)=C2C(=O)C(=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1)C(N)=O
C14H17N5O8S
null
null
4-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methanesulfonyl-5-oxo-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxamide
null
null
null
InChI=1S/C10H17NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h6-7,12H,4-5H2,1-3H3,(H,13,14)/t6-,7-/m0/s1
BENKAPCDIOILGV-BQBZGAKWSA-N
CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(O)=O
C10H17NO5
CC(C)(C)OC(=O)N1CC(O)CC1C(O)=O
(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
(2S,4S)-1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0002416","CHEMONTID:0001162","CHEMONTID:0001661","CHEMONTID:0000364","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001...
{"no":2,"uy":1,"in":3,"jp":25,"cn":18,"ep":43,"co":2,"sg":3,"wo":33,"gb":2,"ca":26,"nl":2,"us":109}
null
InChI=1S/C11H14FNO5S/c1-8-4-3-5-9(2)10(8)18-19(15,16)13-11(14)17-7-6-12/h3-5H,6-7H2,1-2H3,(H,13,14)
BENLYQSROANKOQ-UHFFFAOYSA-N
CC1=CC=CC(C)=C1O[S](=O)(=O)NC(=O)OCCF
C11H14FNO5S
CC1=C(C(=CC=C1)C)OS(=O)(=O)NC(=O)OCCF
2-fluoroethyl N-(2,6-dimethylphenoxy)sulfonylcarbamate
2-fluoroethyl N-[(2,6-dimethylphenoxy)sulfonyl]carbamate
null
null
null
InChI=1S/C17H22N2O.ClH/c18-15-4-2-1-3-14(15)16(20)19-17-8-11-5-12(9-17)7-13(6-11)10-17;/h1-4,11-13H,5-10,18H2,(H,19,20);1H
BENQOBMICDUHIM-UHFFFAOYSA-N
Cl.NC1=C(C=CC=C1)C(=O)NC12CC3CC(CC(C3)C1)C2
C17H23ClN2O
null
null
N-(adamantan-1-yl)-2-aminobenzamide hydrochloride
null
null
null
InChI=1S/C25H22Cl3FN2O5/c1-12-8-13(6-7-16(12)29)20-30-10-14(21(33)31(20)11-15(26)19(27)28)22(34)36-18-9-17(32)24(2,3)23(35)25(18,4)5/h6-10H,11H2,1-5H3
BENQZNCSNVDIBJ-UHFFFAOYSA-N
CC1=C(F)C=CC(=C1)C1=NC=C(C(=O)OC2=CC(=O)C(C)(C)C(=O)C2(C)C)C(=O)N1CC(Cl)=C(Cl)Cl
C25H22Cl3FN2O5
CC1=C(F)C=CC(=C1)C1=NC=C(C(=O)OC2=CC(=O)C(C)(C)C(=O)C2(C)C)C(=O)N1CC(Cl)=C(Cl)Cl
null
4,4,6,6-tetramethyl-3,5-dioxocyclohex-1-en-1-yl 2-(4-fluoro-3-methylphenyl)-6-oxo-1-(2,3,3-trichloroprop-2-en-1-yl)-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C22H28N6O5S/c1-4-7-10-32-15-33-14-20(29)24-19-12-17(27(5-2)6-3)8-9-18(19)25-26-22-16(13-23)11-21(34-22)28(30)31/h8-9,11-12H,4-7,10,14-15H2,1-3H3,(H,24,29)
BENWOAXYYNYHIT-UHFFFAOYSA-N
CCCCOCOCC(=O)NC1=C(C=CC(=C1)N(CC)CC)N=NC1=C(C=C(S1)[N](=O)=O)C#N
C22H28N6O5S
CCCCOCOCC(=O)NC1=C(C=CC(=C1)N(CC)CC)N=NC1=C(C=C(S1)N(=O)=O)C#N
null
2-(butoxymethoxy)-N-{2-[2-(3-cyano-5-nitrothiophen-2-yl)diazen-1-yl]-5-(diethylamino)phenyl}acetamide
null
null
null
InChI=1S/C46H48N6O2/c1-29-21-35-37-25-51(41-17-11-9-15-33(41)45(37)49-39(35)23-31(29)3)27-43(53)47-19-13-7-5-6-8-14-20-48-44(54)28-52-26-38-36-22-30(2)32(4)24-40(36)50-46(38)34-16-10-12-18-42(34)52/h9-12,15-18,21-26H,5-8,13-14,19-20,27-28H2,1-4H3,(H2,47,48,53,54)/p+2
BENWVMIOSXULPB-UHFFFAOYSA-P
CC1=C(C)C=C2C(NC3=C4C=CC=CC4=[N+](CC(=O)NCCCCCCCCNC(=O)C[N+]4=C5C=CC=CC5=C5NC6=CC(C)=C(C)C=C6C5=C4)C=C23)=C1
C46H50N6O2
CC1=C(C=C2C(=C1)C3=C(N2)C4=CC=CC=C4[N+](=C3)CC(=O)NCCCCCCCCNC(=O)C[N+]5=CC6=C(C7=CC=CC=C75)NC8=CC(=C(C=C86)C)C)C
2-(8,9-dimethyl-11H-indolo[3,2-c]quinolin-5-ium-5-yl)-N-[8-[[2-(8,9-dimethyl-11H-indolo[3,2-c]quinolin-5-ium-5-yl)acetyl]amino]octyl]acetamide
5-({[8-(2-{8,9-dimethyl-11H-indolo[3,2-c]quinolin-5-ium-5-yl}acetamido)octyl]carbamoyl}methyl)-8,9-dimethyl-11H-indolo[3,2-c]quinolin-5-ium
{"alternativeParents":["CHEMONTID:0004424","CHEMONTID:0001916","CHEMONTID:0000213","CHEMONTID:0002497","CHEMONTID:0001764","CHEMONTID:0002448","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000360...
null
null
InChI=1S/C19H22F3N3O5/c1-6-10-7-14(26)25(16(10)29-17(28)30-18(2,3)4)13-8-12(19(20,21)22)11(9-24-13)15(27)23-5/h7-9,16H,6H2,1-5H3,(H,23,27)
BENWWHXVZBNJEM-UHFFFAOYSA-N
CCC1=CC(=O)N(C1OC(=O)OC(C)(C)C)C1=CC(=C(C=N1)C(=O)NC)C(F)(F)F
C19H22F3N3O5
null
null
tert-butyl 3-ethyl-1-[5-(methylcarbamoyl)-4-(trifluoromethyl)pyridin-2-yl]-5-oxo-2,5-dihydro-1H-pyrrol-2-yl carbonate
null
null
null
InChI=1S/C28H21ClN6O2/c29-20-4-1-3-16(10-20)18-9-19(13-30)26-25(12-18)37-8-2-7-35-27(26)23(15-32-35)17-5-6-21-22(11-17)24(14-31)33-34-28(21)36/h1,3-6,9-12,15H,2,7-8,14,31H2,(H,34,36)
BENXQVQHWLTFBT-UHFFFAOYSA-N
NCC1=NNC(=O)C2=CC=C(C=C12)C1=C2N(CCCOC3=CC(=CC(C#N)=C23)C2=CC(Cl)=CC=C2)N=C1
C28H21ClN6O2
null
null
3-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-13-(3-chlorophenyl)-10-oxa-5,6-diazatricyclo[9.4.0.0²,⁶]pentadeca-1(15),2,4,11,13-pentaene-15-carbonitrile
null
null
null
InChI=1S/C17H20ClN3O/c1-17(4-2-5-19-9-17)15-11-3-6-20-16(22)12-7-10(18)8-13(21-15)14(11)12/h7-8,19,21H,2-6,9H2,1H3,(H,20,22)
BENYTPAGEQHWPB-UHFFFAOYSA-N
CC1(CCCNC1)C1=C2CCNC(=O)C3=C2C(N1)=CC(Cl)=C3
C17H20ClN3O
null
null
6-chloro-2-(3-methylpiperidin-3-yl)-3,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13)-tetraen-9-one
null
null
null
InChI=1S/C52H73N9O11S/c1-7-31(5)43(59-41(63)27-54-46(65)40(29-73)58-50(69)42(30(3)4)60-45(64)36(53)24-33-18-12-9-13-19-33)51(70)56-38(26-35-22-16-11-17-23-35)47(66)55-37(25-34-20-14-10-15-21-34)48(67)57-39(28-62)49(68)61-44(52(71)72)32(6)8-2/h9-23,30-32,36-40,42-44,62,73H,7-8,24-29,53H2,1-6H3,(H,54,65)(H,55,66)(H,56,70...
BEOBQSCBEUHQHD-FYRGLSFJSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(C)C)[C@@H](C)CC)C(O)=O
C52H73N9O11S
null
null
(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-{2-[(2R)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-methylbutanamido]-3-sulfanylpropanamido]acetamido}-3-methylpentanamido]-3-phenylpropanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C22H29FN4O2/c1-3-25-8-10-27(11-9-25)22(29)16-4-6-26(7-5-16)21-12-17-18(14-28)15(2)24-20(17)13-19(21)23/h12-14,16,24H,3-11H2,1-2H3
BEOFQHMMAIDPIP-UHFFFAOYSA-N
CCN1CCN(CC1)C(=O)C1CCN(CC1)C1=C(F)C=C2NC(C)=C(C=O)C2=C1
C22H29FN4O2
null
null
5-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-6-fluoro-2-methyl-1H-indole-3-carbaldehyde
null
null
null
InChI=1S/C67H43N3/c1-4-21-44(22-5-1)48-40-39-47(41-64(48)69-58-33-16-11-28-50(58)51-29-12-17-34-59(51)69)68-61-36-19-14-31-53(61)66-62(68)37-20-38-63(66)70-60-35-18-13-30-52(60)55-42-54-49-27-10-15-32-56(49)67(57(54)43-65(55)70,45-23-6-2-7-24-45)46-25-8-3-9-26-46/h1-43H
BEOJTSWMYQXSRK-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=C(C=C(C=C1)N1C2=CC=CC=C2C2=C(C=CC=C12)N1C2=CC=CC=C2C2=C1C=C1C(=C2)C2=CC=CC=C2C1(C1=CC=CC=C1)C1=CC=CC=C1)N1C2=CC=CC=C2C2=CC=CC=C12
C67H43N3
C1=CC=C(C=C1)C1=C(C=C(C=C1)N1C2=CC=CC=C2C2=C(C=CC=C12)N1C2=CC=CC=C2C2=C1C=C1C(=C2)C2=CC=CC=C2C1(C1=CC=CC=C1)C1=CC=CC=C1)N1C2=CC=CC=C2C2=CC=CC=C12
null
9-[2-(9H-carbazol-9-yl)-[1,1'-biphenyl]-4-yl]-4-{7,7-diphenyl-5H,7H-indeno[2,1-b]carbazol-5-yl}-9H-carbazole
null
null
null
InChI=1S/C16H14F5N3O3S/c1-3-28(27,22-2)12-7-5-4-6-11(12)24-9-23-10(8-13(24)25)14(26)15(17,18)16(19,20)21/h4-9H,3H2,1-2H3
BEOLWVANGBQNLU-UHFFFAOYSA-N
CC[S](=O)(=NC)C1=C(C=CC=C1)N1C=NC(=CC1=O)C(=O)C(F)(F)C(F)(F)F
C16H14F5N3O3S
null
null
3-{2-[ethyl(methylimino)oxo-λ⁶-sulfanyl]phenyl}-6-(2,2,3,3,3-pentafluoropropanoyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C17H14BrI2N3O3S/c1-3-27(25,26)17-15(21-14-8-13(20)12(18)9-23(14)17)22(2)16(24)10-5-4-6-11(19)7-10/h4-9H,3H2,1-2H3
BEOOGVGXRRXDBC-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(I)C(Br)=CN12)N(C)C(=O)C1=CC(I)=CC=C1
C17H14BrI2N3O3S
null
null
N-[6-bromo-3-(ethanesulfonyl)-7-iodoimidazo[1,2-a]pyridin-2-yl]-3-iodo-N-methylbenzamide
null
null
null
InChI=1S/C23H19FN6O3S/c1-26-34(31,32)16-4-2-14(3-5-16)18-11-27-23(30-13-15(10-25)29-22(18)30)28-12-19-17-8-9-33-21(17)7-6-20(19)24/h2-7,11,13,26H,8-9,12H2,1H3,(H,27,28)
BEOXBKXWKLTLHX-UHFFFAOYSA-N
CNS(=O)(=O)C1=CC=C(C=C1)C2=CN=C(N3C2=NC(=C3)C#N)NCC4=C(C=CC5=C4CCO5)F
C23H19FN6O3S
CNS(=O)(=O)C1=CC=C(C=C1)C2=CN=C(N3C2=NC(=C3)C#N)NCC4=C(C=CC5=C4CCO5)F
4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-methylbenzenesulfonamide
4-(2-cyano-5-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}imidazo[1,2-c]pyrimidin-8-yl)-N-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C8H7N5O2/c1-14-8-11-7(15-12-8)5-13-4-6(2-9)3-10-13/h3-4H,5H2,1H3
BEOXPWPZRXXOBK-UHFFFAOYSA-N
COC1=NOC(CN2C=C(C=N2)C#N)=N1
C8H7N5O2
null
null
1-[(3-methoxy-1,2,4-oxadiazol-5-yl)methyl]-1H-pyrazole-4-carbonitrile
null
null
null
InChI=1S/C18H13BrF9N5/c1-2-9(20)13-31-14(29)33-15(32-13)30-5-6-3-7(16(24)17(25,26)18(16,27)28)10(8(19)4-6)11(21)12(22)23/h3-4,9H,2,5H2,1H3,(H3,29,30,31,32,33)
BEOXUKCTHCXGSN-UHFFFAOYSA-N
CCC(F)C1=NC(NCC2=CC(=C(C(F)=C(F)F)C(Br)=C2)C2(F)C(F)(F)C2(F)F)=NC(N)=N1
C18H13BrF9N5
null
null
N2-{[3-bromo-5-(1,2,2,3,3-pentafluorocyclopropyl)-4-(1,2,2-trifluoroethenyl)phenyl]methyl}-6-(1-fluoropropyl)-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C29H38O5Si/c1-5-32-28(31)21-19-23-18-20-27(34-23)26(30)17-12-22-33-35(29(2,3)4,24-13-8-6-9-14-24)25-15-10-7-11-16-25/h6-11,13-16,18,20,26,30H,5,12,17,19,21-22H2,1-4H3
BEOYHEGLBGAYGQ-UHFFFAOYSA-N
CCOC(=O)CCC1=CC=C(O1)C(O)CCCO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
C29H38O5Si
null
null
ethyl 3-(5-{4-[(tert-butyldiphenylsilyl)oxy]-1-hydroxybutyl}furan-2-yl)propanoate
null
null
null
InChI=1S/C32H24BrNO2/c33-26-18-19-29-27(20-26)28(21-30(35)22-16-17-22)31(36)34(29)32(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,18-22H,16-17H2/b28-21+
BEOZNRDKIDXWMZ-SGWCAAJKSA-N
BrC1=CC=C2N(C(=O)\C(=C\C(=O)C3CC3)C2=C1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C32H24BrNO2
null
null
(3E)-5-bromo-3-(2-cyclopropyl-2-oxoethylidene)-1-(triphenylmethyl)-2,3-dihydro-1H-indol-2-one
null
null
null
InChI=1S/C19H32GeN2OS/c1-15(2)13-21-17-11-9-8-10-12-18(17)22(14-16(3)4)20(21,24)23-19(5,6)7/h8-12,15-16H,13-14H2,1-7H3
BEPBZXSRCATVHY-UHFFFAOYSA-N
CC(C)C[N-]1C2=CC=CC=CC2=[N](CC(C)C)[Ge++]1(=S)[O-]C(C)(C)C
C19H32GeN2OS
null
null
null
null
null
null
InChI=1S/C20H19F2N3O4S/c21-13-2-1-12(8-26)18(19(13)22)16-7-14(24-29-16)15-10-30-20(23-15)11-3-5-25(6-4-11)17(28)9-27/h1-2,8,10-11,16,27H,3-7,9H2
BEPCJOYKVWIMTE-UHFFFAOYSA-N
OCC(=O)N1CCC(CC1)C1=NC(=CS1)C1=NOC(C1)C1=C(C=O)C=CC(F)=C1F
C20H19F2N3O4S
null
null
3,4-difluoro-2-(3-{2-[1-(2-hydroxyacetyl)piperidin-4-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,2-oxazol-5-yl)benzaldehyde
null
null
null
InChI=1S/C13H11BrFN3O4S/c1-18-13(20)10(9(6-16-18)23(2,21)22)12(19)17-8-5-3-4-7(14)11(8)15/h3-6H,1-2H3,(H,17,19)
BEPDZBYYGHLOGJ-UHFFFAOYSA-N
CN1N=CC(=C(C(=O)NC2=C(F)C(Br)=CC=C2)C1=O)[S](C)(=O)=O
C13H11BrFN3O4S
null
null
N-(3-bromo-2-fluorophenyl)-5-methanesulfonyl-2-methyl-3-oxo-2,3-dihydropyridazine-4-carboxamide
null
null
null
InChI=1S/C20H17BrF2N2O3/c1-2-27-17-9-4-3-8-16(17)25-11-10-18(24-25)28-12-15-13(19(21)26)6-5-7-14(15)20(22)23/h3-11,20H,2,12H2,1H3
BEPGGFDHIFQJKM-UHFFFAOYSA-N
CCOC1=C(C=CC=C1)N1C=CC(OCC2=C(C=CC=C2C(F)F)C(Br)=O)=N1
C20H17BrF2N2O3
null
null
3-(difluoromethyl)-2-({[1-(2-ethoxyphenyl)-1H-pyrazol-3-yl]oxy}methyl)benzoyl bromide
null
null
null
InChI=1S/C22H18Cl2F3NO2/c1-22(7-8-22)21(29)30-9-6-13(19-17(25)4-5-18(26)20(19)27)14(11-28)12-2-3-15(23)16(24)10-12/h2-5,10,13-14H,6-9H2,1H3/t13-,14-/m0/s1
BEPOAUYMXIVCFC-ZCWZLOQUSA-N
CC1(CC1)C(=O)OCC[C@@H]([C@@H](C#N)C1=CC(Cl)=C(Cl)C=C1)C1=C(F)C(F)=CC=C1F
C22H18Cl2F3NO2
null
null
(3S,4R)-4-cyano-4-(3,4-dichlorophenyl)-3-(2,3,6-trifluorophenyl)butyl 1-methylcyclopropane-1-carboxylate
null
null
null
InChI=1S/C21H14F3N7O5S2/c1-2-38(35,36)19-17(28-20-26-8-12(10-29(19)20)16-9-25-5-6-31(16)33)30-11-27-15-7-13(37(34)21(22,23)24)3-4-14(15)18(30)32/h3-11H,2H2,1H3
BEPQXUADIKHRRF-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)C1=[N](=O)C=CN=C1)N1C=NC2=CC(=CC=C2C1=O)[S](=O)C(F)(F)F
C21H14F3N7O5S2
null
null
3-[3-(ethanesulfonyl)-6-(1-oxo-1λ⁵-pyrazin-2-yl)imidazo[1,2-a]pyrimidin-2-yl]-7-trifluoromethanesulfinyl-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C24H16Cl2F5N3OS/c25-19-10-14(3-5-15-11-20(15)35-24(29,30)31)4-7-18(19)22(23(27,28)16-2-1-9-32-12-16)34-33-13-17-6-8-21(26)36-17/h1-2,4,6-10,12,15,20,33H,11,13H2
BEPVKLCLYHSPHC-UHFFFAOYSA-N
FC(F)(F)OC1CC1C#CC1=CC(Cl)=C(C=C1)C(=NNCC1=CC=C(Cl)S1)C(F)(F)C1=CN=CC=C1
C24H16Cl2F5N3OS
null
null
3-[2-(2-chloro-4-{2-[2-(trifluoromethoxy)cyclopropyl]ethynyl}phenyl)-2-{2-[(5-chlorothiophen-2-yl)methyl]hydrazin-1-ylidene}-1,1-difluoroethyl]pyridine
null
null
null
InChI=1S/C22H19N3/c1-14-12-16(3)23-19(13-14)22-24-18-11-7-8-15(2)20(18)21(25-22)17-9-5-4-6-10-17/h4-13H,1-3H3
BEPWEZVLXPJRNF-UHFFFAOYSA-N
CC1=CC(C)=NC(=C1)C1=NC2=C(C(C)=CC=C2)C(=N1)C1=CC=CC=C1
C22H19N3
null
null
2-(4,6-dimethylpyridin-2-yl)-5-methyl-4-phenylquinazoline
null
null
null
InChI=1S/C31H32N2O5S/c1-37-22-16-14-21(15-17-22)33-25(20-8-6-9-23(18-20)38-2)19-32-29(31(33)36)30(35)28-26(34)12-7-13-27(28)39-24-10-4-3-5-11-24/h3-6,8-11,18-19,21-22H,7,12-17H2,1-2H3
BEPZZIAPHYATNK-UHFFFAOYSA-N
COC1CCC(CC1)N1C(=O)C(=NC=C1C1=CC(OC)=CC=C1)C(=O)C1=C(CCCC1=O)SC1=CC=CC=C1
C31H32N2O5S
null
null
1-(4-methoxycyclohexyl)-6-(3-methoxyphenyl)-3-[6-oxo-2-(phenylsulfanyl)cyclohex-1-ene-1-carbonyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C26H32F3N3O5/c1-24(2,3)36-22(33)31-21(32-23(34)37-25(4,5)6)30-15-17-9-8-12-20(14-17)35-16-18-10-7-11-19(13-18)26(27,28)29/h7-14H,15-16H2,1-6H3,(H2,30,31,32,33,34)
BEQDWRKJWMTMRZ-UHFFFAOYSA-N
CC(C)(C)OC(=O)NC(NC(=O)OC(C)(C)C)=NCC1=CC(OCC2=CC(=CC=C2)C(F)(F)F)=CC=C1
C26H32F3N3O5
null
null
tert-butyl N-({[(tert-butoxy)carbonyl]amino}({[(3-{[3-(trifluoromethyl)phenyl]methoxy}phenyl)methyl]imino})methyl)carbamate
null
null
null
InChI=1S/C33H34N6O4/c1-36(33(43)35-18-22-8-3-2-4-9-22)38-21-31(41)39-28(17-23-14-15-29(40)27(34)16-23)32(42)37(20-30(38)39)19-25-12-7-11-24-10-5-6-13-26(24)25/h2-16,28,30,40H,17-21,34H2,1H3,(H,35,43)/t28-,30+/m0/s1
BEQFXBQEHZKNTB-MFMCTBQISA-N
CN(C(=O)NCC1=CC=CC=C1)N2CC(=O)N3[C@@H]2CN(C(=O)[C@@H]3CC4=CC(=C(C=C4)O)N)CC5=CC=CC6=CC=CC=C65
C33H34N6O4
CN(C(=O)NCC1=CC=CC=C1)N2CC(=O)N3C2CN(C(=O)C3CC4=CC(=C(C=C4)O)N)CC5=CC=CC6=CC=CC=C65
1-[(5S,8aS)-5-[(3-amino-4-hydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
3-[(5S,8aS)-5-[(3-amino-4-hydroxyphenyl)methyl]-7-[(naphthalen-1-yl)methyl]-3,6-dioxo-octahydroimidazo[1,2-a]pyrazin-1-yl]-1-benzyl-3-methylurea
null
{"ep":1,"us":2}
null
InChI=1S/C20H19N7O/c1-25-7-9-26(10-8-25)20(28)18-11-19(17-5-4-15(12-21)13-23-17)27(24-18)16-3-2-6-22-14-16/h2-6,11,13-14H,7-10H2,1H3
BEQGTIFJJNSLFQ-UHFFFAOYSA-N
CN1CCN(CC1)C(=O)C2=NN(C(=C2)C3=NC=C(C=C3)C#N)C4=CN=CC=C4
C20H19N7O
CN1CCN(CC1)C(=O)C2=NN(C(=C2)C3=NC=C(C=C3)C#N)C4=CN=CC=C4
6-[3-(4-methylpiperazine-1-carbonyl)-1-pyridin-3-ylpyrazol-5-yl]pyridine-3-carbonitrile
6-[3-(4-methylpiperazine-1-carbonyl)-1-(pyridin-3-yl)-1H-pyrazol-5-yl]pyridine-3-carbonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004207","CHEMONTID:0003972","CHEMONTID:0004817","CHEMONTID:0003358","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents...
{"ep":1,"ca":1}
null
InChI=1S/C16H16O5/c1-16(2,19)12-7-11-14(18)13(17)9-5-4-8(20-3)6-10(9)15(11)21-12/h4-6,12,19H,7H2,1-3H3
BEQHKNIDTWBKCK-UHFFFAOYSA-N
COC1=CC=C2C(=O)C(=O)C3=C(OC(C3)C(C)(C)O)C2=C1
C16H16O5
null
null
2-(2-hydroxypropan-2-yl)-8-methoxy-2H,3H,4H,5H-naphtho[1,2-b]furan-4,5-dione
null
null
null
InChI=1S/C5H7Cl2O2.Li/c1-5(4(6)7)8-2-3-9-5;/h2-3H2,1H3;
BEQIPDJGNDIVRD-UHFFFAOYSA-N
[Li]C(Cl)(Cl)C1(C)OCCO1
C5H7Cl2LiO2
null
null
2-[dichloro(lithio)methyl]-2-methyl-1,3-dioxolane
null
null
null
InChI=1S/C19H24F3N5O3/c1-3-27(4-2)18(28)23-12-13-29-24-11-5-6-14-7-9-15(10-8-14)16-25-17(30-26-16)19(20,21)22/h7-11H,3-6,12-13H2,1-2H3,(H,23,28)
BEQIRHYYFYBZIY-UHFFFAOYSA-N
CCN(CC)C(=O)NCCON=CCCC1=CC=C(C=C1)C1=NOC(=N1)C(F)(F)F
C19H24F3N5O3
CCN(CC)C(=O)NCCON=CCCC1=CC=C(C=C1)C1=NOC(=N1)C(F)(F)F
null
3,3-diethyl-1-(2-{[(3-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}propylidene)amino]oxy}ethyl)urea
null
null
null
InChI=1S/C13H16N4S.BrH/c1-9-3-4-10-11(7-9)17-12(16-10)8-18-13-14-5-2-6-15-13;/h3-4,7H,2,5-6,8H2,1H3,(H,14,15)(H,16,17);1H
BEQLBXXUBYWALX-UHFFFAOYSA-N
Br.CC1=CC=C2N=C(CSC3=NCCCN3)NC2=C1
C13H17BrN4S
null
null
6-methyl-2-[(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)methyl]-1H-1,3-benzodiazole hydrobromide
null
null
null
InChI=1S/C22H38N2O7S/c1-5-31-22(28)18(10-11-32(29,30)14(2)3)23-15(4)20(25)24-13-17-9-7-6-8-16(17)12-19(24)21(26)27/h14-19,23H,5-13H2,1-4H3,(H,26,27)
BEQODEXCAHFUML-UHFFFAOYSA-N
CCOC(=O)C(CC[S](=O)(=O)C(C)C)NC(C)C(=O)N1CC2CCCCC2CC1C(O)=O
C22H38N2O7S
null
null
2-(2-{[1-ethoxy-1-oxo-4-(propane-2-sulfonyl)butan-2-yl]amino}propanoyl)-decahydroisoquinoline-3-carboxylic acid
null
null
null
InChI=1S/C23H25F2N7OS/c24-19(25)10-29-22(33)18-9-30-23(34-18)17-8-28-21-16(2-4-27-21)20(17)31-15-6-13-11-32(5-1-3-26)12-14(13)7-15/h2,4,8-9,13-15,19H,1,5-7,10-12H2,(H,29,33)(H2,27,28,31)/t13-,14+,15+
BEQTXGADVYBMBL-FICVDOATSA-N
FC(F)CNC(=O)C1=CN=C(S1)C1=C(N[C@@H]2C[C@H]3CN(CCC#N)C[C@H]3C2)C2=C(NC=C2)N=C1
C23H25F2N7OS
FC(F)CNC(=O)C1=CN=C(S1)C1=C(NC2CC3CN(CCC#N)CC3C2)C2=C(NC=C2)N=C1
null
2-(4-{[(3aR,5S,6aS)-2-(2-cyanoethyl)-octahydrocyclopenta[c]pyrrol-5-yl]amino}-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C28H23F6N5O3S/c1-4-38-15-21(23(40)12-22(38)17-8-19(27(29,30)31)11-20(9-17)28(32,33)34)25-26(43(41,42)5-2)39-7-6-16(10-24(39)36-25)18-13-35-37(3)14-18/h6-15H,4-5H2,1-3H3
BEQXMGBSGSUZAH-UHFFFAOYSA-N
CCN1C=C(C2=C(N3C=CC(=CC3=N2)C2=CN(C)N=C2)[S](=O)(=O)CC)C(=O)C=C1C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C28H23F6N5O3S
null
null
2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(ethanesulfonyl)-7-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-2-yl]-1-ethyl-1,4-dihydropyridin-4-one
null
null
null
InChI=1S/C27H41BrO5/c1-6-7-8-9-18(2)26(31)23(28)16-22-21-11-10-19(14-20(21)15-24(22)29)12-13-32-17-25(30)33-27(3,4)5/h14,16,18,20-22,24,26,29,31H,6,9-13,15,17H2,1-5H3/t18-,20+,21+,22-,24-,26-/m1/s1
BEQZAJODPLQKKZ-BROSJPGXSA-N
[H][C@]12C[C@@H](O)[C@H](C=C(Br)[C@H](O)[C@H](C)CC#CCC)[C@@]1([H])CCC(CCOCC(=O)OC(C)(C)C)=C2
C27H41BrO5
[H]C12CC(O)C(C=C(Br)C(O)C(C)CC#CCC)C1([H])CCC(CCOCC(=O)OC(C)(C)C)=C2
null
tert-butyl 2-{2-[(1S,2R,3aS,7aS)-1-[(3R,4R)-2-bromo-3-hydroxy-4-methylnon-1-en-6-yn-1-yl]-2-hydroxy-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]ethoxy}acetate
null
null
null
InChI=1S/C31H26N2O6S/c1-32-26-15-9-7-13-24(26)31(30(32)36)28(27(34)20-10-4-3-5-11-20)33(25-14-8-6-12-23(25)29(31)35)40(37,38)22-18-16-21(39-2)17-19-22/h3-19,28-29,35H,1-2H3/t28-,29-,31-/m1/s1
BERFNHDTKWQKPD-QPWMFTQFSA-N
COC1=CC=C(C=C1)[S](=O)(=O)N1[C@H](C(=O)C2=CC=CC=C2)[C@]2([C@H](O)C3=CC=CC=C13)C(=O)N(C)C1=CC=CC=C21
C31H26N2O6S
null
null
(2'S,3R,4'R)-2'-benzoyl-4'-hydroxy-1'-(4-methoxybenzenesulfonyl)-1-methyl-1,2,2',4'-tetrahydro-1'H-spiro[indole-3,3'-quinolin]-2-one
null
null
null
InChI=1S/C48H26BN3O/c1-2-12-28(13-3-1)50-37-26-24-34-47-43(37)42-36(25-23-27-11-8-17-32(41(27)42)48-46(50)31-15-5-7-22-40(31)53-48)52(47)39-21-10-20-38-44(39)49(34)33-18-9-16-30-29-14-4-6-19-35(29)51(38)45(30)33/h1-26H
BERFTWYXDQWHMW-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C1C1=CC=CC3=CC=C4N5C6=C(C=CC(N2C2=CC=CC=C2)=C6C4=C13)B1C2=CC=CC3=C2N(C2=CC=CC=C32)C2=C1C5=CC=C2
C48H26BN3O
O1C2=CC=CC=C2C2=C1C1=CC=CC3=CC=C4N5C6=C(C=CC(N2C2=CC=CC=C2)=C6C4=C13)B1C2=CC=CC3=C2N(C2=CC=CC=C32)C2=C1C5=CC=C2
null
23-phenyl-15-oxa-2,23,40-triaza-28-boratridecacyclo[26.16.1.1⁵,⁹.1²⁹,³³.0²,⁶.0³,²⁷.0⁴,²⁴.0¹⁴,²².0¹⁶,²¹.0³⁴,³⁹.0⁴¹,⁴⁵.0¹³,⁴⁷.0⁴⁰,⁴⁶]heptatetraconta-1(44),3(27),4(24),5(47),6,8,10,12,14(22),16,18,20,25,29,31,33(46),34,36,38,41(45),42-henicosaene
null
null
null
InChI=1S/C18H20N2O6S/c21-18(20-22)16-7-10-25-17(16)12-27(23,24)15-3-1-13(2-4-15)11-26-14-5-8-19-9-6-14/h1-6,8-9,16-17,22H,7,10-12H2,(H,20,21)/t16-,17-/m0/s1
BERGCQSWKXYQQC-IRXDYDNUSA-N
ONC(=O)[C@H]1CCO[C@H]1C[S](=O)(=O)C1=CC=C(COC2=CC=NC=C2)C=C1
C18H20N2O6S
null
null
(2R,3S)-N-hydroxy-2-({4-[(pyridin-4-yloxy)methyl]benzenesulfonyl}methyl)oxolane-3-carboxamide
null
null
null
InChI=1S/C21H18FNO6/c1-11(24)13-10-16(28-4)18-14(26-2)5-6-15(27-3)19(18)20(13)29-21(25)12-7-8-23-17(22)9-12/h5-10H,1-4H3
BERJRIFCEVJPSF-UHFFFAOYSA-N
COC1=CC=C(OC)C2=C1C(OC)=CC(C(C)=O)=C2OC(=O)C1=CC=NC(F)=C1
C21H18FNO6
null
null
2-acetyl-4,5,8-trimethoxynaphthalen-1-yl 2-fluoropyridine-4-carboxylate
null
null
null
InChI=1S/C23H18O4/c24-23-18(11-15-7-3-1-4-8-15)22(16-9-5-2-6-10-16)17-12-20-21(26-14-25-20)13-19(17)27-23/h1-10,12-13,18,22H,11,14H2/t18-,22-/m0/s1
BERKRZQMRNQMRH-MSODYQBLSA-N
O=C1OC2=C(C=C3OCOC3=C2)[C@@H]([C@@H]1CC1=CC=CC=C1)C1=CC=CC=C1
C23H18O4
null
null
(12S,13S)-12-benzyl-13-phenyl-4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,7-trien-11-one
null
null
null
InChI=1S/C25H31N3O4/c1-17-12-18(14-20(26)13-17)15-32-22-8-6-21(7-9-22)27-11-10-25(2,24(27)30)23(28(31)16-29)19-4-3-5-19/h6-9,12-14,16,19,23,31H,3-5,10-11,15,26H2,1-2H3/t23-,25+/m0/s1
BERMETFPOSUYDH-UKILVPOCSA-N
CC1=CC(N)=CC(COC2=CC=C(C=C2)N2CC[C@](C)([C@H](C3CCC3)N(O)C=O)C2=O)=C1
C25H31N3O4
null
null
N-[(S)-[(3R)-1-{4-[(3-amino-5-methylphenyl)methoxy]phenyl}-3-methyl-2-oxopyrrolidin-3-yl](cyclobutyl)methyl]-N-hydroxyformamide
null
null
null
InChI=1S/C23H17BrF4N4O3/c1-3-5-13-6-4-7-18(32-22(33)31(2)29-30-32)15(13)11-34-19-9-8-14(10-17(19)25)16-12-35-21(24)20(16)23(26,27)28/h3-10,12H,11H2,1-2H3
BERQZAAMTKZSEP-UHFFFAOYSA-N
CC=CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(F)C=C(C=C1)C1=COC(Br)=C1C(F)(F)F
C23H17BrF4N4O3
CC=CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(F)C=C(C=C1)C1=COC(Br)=C1C(F)(F)F
null
1-[2-({4-[5-bromo-4-(trifluoromethyl)furan-3-yl]-2-fluorophenoxy}methyl)-3-(prop-1-en-1-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H26O4Si/c1-5-18-14(17)12(11-19(2,3)4)9-7-6-8-10-13(15)16/h9H,5-8,10-11H2,1-4H3,(H,15,16)/b12-9+
BERUGNFQTKQYSQ-FMIVXFBMSA-N
CCOC(=O)C(\C[Si](C)(C)C)=C\CCCCC(O)=O
C14H26O4Si
null
null
(6Z)-8-ethoxy-8-oxo-7-[(trimethylsilyl)methyl]oct-6-enoic acid
null
null
null
InChI=1S/C21H17F4N5O4S/c1-2-35(32,33)14-4-3-13(16-12(23)7-11(22)8-26-16)28-17(14)29-10-21(5-6-21)15-9-27-19(34-18(24)25)30(15)20(29)31/h3-4,7-9,18H,2,5-6,10H2,1H3
BERWRUCTLKNSHA-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(C=C1)C1=C(F)C=C(F)C=N1)N1CC2(CC2)C2=CN=C(OC(F)F)N2C1=O
C21H17F4N5O4S
null
null
3'-(difluoromethoxy)-6'-[5-(ethanesulfonyl)-3',5'-difluoro-[2,2'-bipyridin]-6-yl]-6',7'-dihydro-5'H-spiro[cyclopropane-1,8'-imidazo[1,5-c]pyrimidin]-5'-one
null
null
null
InChI=1S/C8H7N3O2/c1-10-8(12)6-4-2-3-5-7(6)11(13)9-10/h2-5H,1H3
BERXDMWMBLTDDG-UHFFFAOYSA-N
CN1C(=O)C2=CC=CC=C2[N+](=N1)[O-]
C8H7N3O2
CN1C(=O)C2=CC=CC=C2[N+](=N1)[O-]
3-methyl-1-oxido-1,2,3-benzotriazin-1-ium-4-one
3-methyl-3,4-dihydro-1λ⁵,2,3-benzotriazine-1,4-dione
{"alternativeParents":["CHEMONTID:0001920","CHEMONTID:0002448","CHEMONTID:0004106","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004659","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C109H176N32O40S2/c1-11-51(8)83(138-102(175)74-24-18-34-141(74)106(179)85(53(10)146)140-93(166)63(27-30-79(153)154)126-103(176)82(50(6)7)137-92(165)62(26-29-78(151)152)127-105(178)84(52(9)145)139-97(170)65(36-49(4)5)129-94(167)64(35-48(2)3)128-86(159)56(111)43-142)104(177)125-60(23-17-33-118-109(115)116)89(162)...
BESAAAGASXCATA-DNTKPVSQSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)N[C@@H](CS)C(...
C109H176N32O40S2
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-{2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-methylpentanamido]-4-methylpentanamido]-3-hydroxybutanamido]-4-carboxybutanamido]-3-methylbuta...
null
null
null
InChI=1S/C19H25N9O3S/c1-6-14-11-27(23-20-14)17(30-5)21-22-18(31-7-2)32-12-15-13(3)9-8-10-16(15)28-19(29)26(4)24-25-28/h8-11H,6-7,12H2,1-5H3
BESFLUSDDORVLM-UHFFFAOYSA-N
CCOC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(OC)N1C=C(CC)N=N1
C19H25N9O3S
null
null
methyl N-[ethoxy({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)methylidene]-4-ethyl-1H-1,2,3-triazole-1-carbohydrazonate
null
null
null
InChI=1S/C15H16N2O2/c1-2-19-15(18)14-8-7-13(17-14)11-9-16-12-6-4-3-5-10(11)12/h3-6,9,13,16H,2,7-8H2,1H3
BESGJNWLYNNXEK-UHFFFAOYSA-N
CCOC(=O)C1=NC(CC1)C1=CNC2=CC=CC=C12
C15H16N2O2
CCOC(=O)C1=NC(CC1)C1=CNC2=CC=CC=C12
null
ethyl 2-(1H-indol-3-yl)-3,4-dihydro-2H-pyrrole-5-carboxylate
null
null
null
InChI=1S/C52H83N19O15/c1-3-27(2)41(49(84)69-34(21-28-11-5-4-6-12-28)46(81)66-33(16-17-39(73)74)44(79)64-31(14-7-8-18-53)43(78)70-37(50(85)86)24-40(75)76)71-45(80)32(15-10-20-62-52(58)59)65-47(82)35(22-29-25-60-26-63-29)68-48(83)36(23-38(55)72)67-42(77)30(54)13-9-19-61-51(56)57/h4-6,11-12,25-27,30-37,41H,3,7-10,13-24,53...
BESJSAOBSNHOHN-YBOXBSPRSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(O)=O
C52H83N19O15
null
null
(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-carbamoylpropanamido]-3-(1H-imidazol-5-yl)propanamido]-5-carbamimidamidopentanamido]-3-methylpentanamido]-3-phenylpropanamido]-4-carboxybutanamido]hexanamido]butanedioic acid
null
null
null
InChI=1S/C44H79N11O14/c1-9-25(8)36(43(67)52-29(17-23(4)5)40(64)53-31(44(68)69)18-24(6)7)55-34(58)20-48-38(62)28(13-14-35(59)60)50-42(66)32(21-56)54-41(65)30(19-33(47)57)51-39(63)27(12-10-11-15-45)49-37(61)26(46)16-22(2)3/h22-32,36,56H,9-21,45-46H2,1-8H3,(H2,47,57)(H,48,62)(H,49,61)(H,50,66)(H,51,63)(H,52,67)(H,53,64)(H...
BESLXSAAPTUODY-OOJLCWQYSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O
C44H79N11O14
null
null
(2S)-2-[(2S)-2-[(2S,3S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-4-methylpentanamido]hexanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]-4-carboxybutanamido]acetamido}-3-methylpentanamido]-4-methylpentanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C18H23F2N3O5/c1-4-28-17(25)12-5-6-13(16(19)20)21-14(12)10-27-8-7-22-15(24)9-23(11(2)3)18(22)26/h5-6,11,16H,4,7-10H2,1-3H3
BESMSWYVPALMQQ-UHFFFAOYSA-N
CCOC(=O)C1=C(COCCN2C(=O)CN(C(C)C)C2=O)N=C(C=C1)C(F)F
C18H23F2N3O5
CCOC(=O)C1=C(COCCN2C(=O)CN(C(C)C)C2=O)N=C(C=C1)C(F)F
null
ethyl 6-(difluoromethyl)-2-({2-[2,5-dioxo-3-(propan-2-yl)imidazolidin-1-yl]ethoxy}methyl)pyridine-3-carboxylate
null
null
null
InChI=1S/C13H16O2/c1-8(2)10-5-4-6-11-9(3)7-12(14)15-13(10)11/h4-6,8-9H,7H2,1-3H3
BESPTTBZGKFHQK-UHFFFAOYSA-N
CC1CC(=O)OC2=C1C=CC=C2C(C)C
C13H16O2
CC1CC(=O)OC2=C1C=CC=C2C(C)C
4-methyl-8-propan-2-yl-3,4-dihydrochromen-2-one
4-methyl-8-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-2-one
null
null
null
InChI=1S/C17H13F8N3O4S/c1-2-33(31,27-13(29)15(18,19)20)12-6-4-3-5-11(12)28-8-7-10(26-14(28)30)9-32-17(24,25)16(21,22)23/h3-8H,2,9H2,1H3
BESVGYAZBKZSPT-UHFFFAOYSA-N
CC[S](=O)(=NC(=O)C(F)(F)F)C1=C(C=CC=C1)N1C=CC(COC(F)(F)C(F)(F)F)=NC1=O
C17H13F8N3O4S
null
null
N-[ethyl(oxo)(2-{2-oxo-4-[(1,1,2,2,2-pentafluoroethoxy)methyl]-1,2-dihydropyrimidin-1-yl}phenyl)-λ⁶-sulfanylidene]-2,2,2-trifluoroacetamide
null
null
null
InChI=1S/C30H27FN6O2S/c1-18-14-22(8-13-27(18)40-23-9-4-19(2)32-15-23)35-30-28-26(33-17-34-30)12-10-24(29(28)31)25(11-7-21-5-6-21)37-39-16-20(3)36-38/h4,8-10,12-15,17,21,38H,5-6,16H2,1-3H3,(H,33,34,35)/b36-20+,37-25+
BESVJHJFQJVVOD-LBOQYLTPSA-N
C\C(CO\N=C(/C#CC1CC1)C1=C(F)C2=C(C=C1)N=CN=C2NC1=CC(C)=C(SC2=CN=C(C)C=C2)C=C1)=N/O
C30H27FN6O2S
null
null
6-[(1E)-3-cyclopropyl-1-{[(2E)-2-(hydroxyimino)propoxy]imino}prop-2-yn-1-yl]-5-fluoro-N-{3-methyl-4-[(6-methylpyridin-3-yl)sulfanyl]phenyl}quinazolin-4-amine
null
null
null
InChI=1S/C19H20F6N4O3/c1-3-29(8-7-17(20,21)22)28(2)19(30)15-12(11-31-19)5-4-6-14(15)32-16-26-9-13(10-27-16)18(23,24)25/h4-6,9-10,30H,3,7-8,11H2,1-2H3
BETFGQVZELQAMJ-UHFFFAOYSA-N
CCN(CCC(F)(F)F)N(C)C1(O)OCC2=CC=CC(OC3=NC=C(C=N3)C(F)(F)F)=C12
C19H20F6N4O3
null
null
1-[2-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)hydrazin-1-yl]-7-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}-1,3-dihydro-2-benzofuran-1-ol
null
null
null
InChI=1S/C32H23P/c1-2-10-25-19-28(18-17-22(25)7-1)33-20-26-15-13-23-8-3-5-11-29(23)31(26)32-27(21-33)16-14-24-9-4-6-12-30(24)32/h1-19H,20-21H2
BETHWRGLWBVBCD-UHFFFAOYSA-N
C1P(CC2=C(C3=CC=CC=C3C=C2)C2=C1C=CC1=CC=CC=C21)C1=CC2=C(C=CC=C2)C=C1
C32H23P
C1C2=C(C3=CC=CC=C3C=C2)C4=C(CP1C5=CC6=CC=CC=C6C=C5)C=CC7=CC=CC=C74
null
13-(naphthalen-2-yl)-13-phosphapentacyclo[13.8.0.0²,¹¹.0³,⁸.0¹⁸,²³]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
null
null
null
InChI=1S/C3H2Cl2O3/c4-1-2(5)8-3(6)7-1/h1-2H/t1-,2+
BETICXVUVYXEJX-XIXRPRMCSA-N
[C@H]1([C@@H](OC(=O)O1)Cl)Cl
C3H2Cl2O3
C1(C(OC(=O)O1)Cl)Cl
(4R,5S)-4,5-dichloro-1,3-dioxolan-2-one
(4R,5S)-4,5-dichloro-1,3-dioxolan-2-one
null
null
null
InChI=1S/C23H24F3N3O2/c24-23(25,26)31-22-6-4-21(5-7-22)30-16-2-14-29(18-20-8-12-27-13-9-20)15-10-19-3-1-11-28-17-19/h1,3-9,11-13,17H,2,10,14-16,18H2
BETKECHGGGOZSC-UHFFFAOYSA-N
FC(F)(F)OC1=CC=C(OCCCN(CCC2=CN=CC=C2)CC2=CC=NC=C2)C=C1
C23H24F3N3O2
null
null
[2-(pyridin-3-yl)ethyl][(pyridin-4-yl)methyl]{3-[4-(trifluoromethoxy)phenoxy]propyl}amine
null
null
null