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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/C18H13Br2N3O4/c1-3-14(24)27-13-7-22-23(2)18(25)16(13)15-9(6-21)8-26-17-11(15)4-10(19)5-12(17)20/h4-5,7H,3,8H2,1-2H3
BTYBQIHAMGTATI-UHFFFAOYSA-N
CCC(=O)OC1=C(C(=O)N(C)N=C1)C1=C(COC2=C(Br)C=C(Br)C=C12)C#N
C18H13Br2N3O4
null
null
5-(6,8-dibromo-3-cyano-2H-chromen-4-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C30H30F6N2O4S/c1-27(30(34,35)36)16-25(39)37(22-14-28(15-22)10-3-11-28)24-9-8-21(13-23(24)27)38(26(40)19-6-7-19)43(41,42)17-18-4-2-5-20(12-18)29(31,32)33/h2,4-5,8-9,12-13,19,22H,3,6-7,10-11,14-17H2,1H3
BTYBRGUNVUNMKZ-UHFFFAOYSA-N
CC1(CC(=O)N(C2CC3(CCC3)C2)C2=CC=C(C=C12)N(C(=O)C1CC1)[S](=O)(=O)CC1=CC(=CC=C1)C(F)(F)F)C(F)(F)F
C30H30F6N2O4S
null
null
N-(4-methyl-2-oxo-1-{spiro[3.3]heptan-2-yl}-4-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl)-N-{[3-(trifluoromethyl)phenyl]methanesulfonyl}cyclopropanecarboxamide
null
null
null
InChI=1S/C19H23F3N6O4S/c20-19(21,22)15-12-25-18(26-13-3-1-4-14(11-13)33(23,30)31)27-17(15)24-6-2-7-28-8-10-32-9-5-16(28)29/h1,3-4,11-12H,2,5-10H2,(H2,23,30,31)(H2,24,25,26,27)
BTYDAFAONRSASO-UHFFFAOYSA-N
N[S](=O)(=O)C1=CC=CC(NC2=NC=C(C(NCCCN3CCOCCC3=O)=N2)C(F)(F)F)=C1
C19H23F3N6O4S
NS(=O)(=O)C1=CC=CC(NC2=NC=C(C(NCCCN3CCOCCC3=O)=N2)C(F)(F)F)=C1
null
3-[(4-{[3-(5-oxo-1,4-oxazepan-4-yl)propyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl)amino]benzene-1-sulfonamide
null
null
null
InChI=1S/C28H17Cl2N5/c1-16-21(17-10-4-2-5-11-17)24(34-28-22(16)33-26(29)27(30)35-28)25-23(18-12-6-3-7-13-18)31-19-14-8-9-15-20(19)32-25/h2-15H,1H3
BTYJWKPDOGRCCM-UHFFFAOYSA-N
CC1=C(C(=NC2=C1N=C(C(=N2)Cl)Cl)C3=NC4=CC=CC=C4N=C3C5=CC=CC=C5)C6=CC=CC=C6
C28H17Cl2N5
CC1=C(C(=NC2=C1N=C(C(=N2)Cl)Cl)C3=NC4=CC=CC=C4N=C3C5=CC=CC=C5)C6=CC=CC=C6
2,3-dichloro-8-methyl-7-phenyl-6-(3-phenylquinoxalin-2-yl)pyrido[2,3-b]pyrazine
2-{2,3-dichloro-8-methyl-7-phenylpyrido[2,3-b]pyrazin-6-yl}-3-phenylquinoxaline
null
null
null
InChI=1S/C31H43N5O6S/c1-22(2)35-16-18-36(19-17-35)30-32-28(34-43(38,39)24-14-12-23(13-15-24)31(3,4)5)27(29(33-30)41-21-9-20-37)42-26-11-8-7-10-25(26)40-6/h7-8,10-15,22,37H,9,16-21H2,1-6H3,(H,32,33,34)
BTYLDYPMEOQXOA-UHFFFAOYSA-N
COC1=C(OC2=C(OCCCO)N=C(N=C2N[S](=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N2CCN(CC2)C(C)C)C=CC=C1
C31H43N5O6S
CC(C)N1CCN(CC1)C2=NC(=C(C(=N2)OCCCO)OC3=CC=CC=C3OC)NS(=O)(=O)C4=CC=C(C=C4)C(C)(C)C
4-tert-butyl-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]benzenesulfonamide
4-tert-butyl-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-[4-(propan-2-yl)piperazin-1-yl]pyrimidin-4-yl]benzene-1-sulfonamide
{"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0000031","CHEMONTID:0002811","CHEMONTID:0004233","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0003357","CHEMONTID:0001585","CHEMONTID:0003886","CHEMONTID:0003137","CHEMONTID:000414...
{"ca":1,"ep":2,"jp":2}
null
InChI=1S/C24H32N4O/c1-4-5-6-7-14-29-27-24(16-28-18-25-17-26-28)21-11-8-20(9-12-21)10-13-22-15-23(22)19(2)3/h8-9,11-12,17-19,22-23H,4-7,14-16H2,1-3H3
BTYOGAVNNRKAOR-UHFFFAOYSA-N
CCCCCCON=C(CN1C=NC=N1)C1=CC=C(C=C1)C#CC1CC1C(C)C
C24H32N4O
null
null
(hexyloxy)[1-(4-{2-[2-(propan-2-yl)cyclopropyl]ethynyl}phenyl)-2-(1H-1,2,4-triazol-1-yl)ethylidene]amine
null
null
null
InChI=1S/C51H30N4S2/c1-3-14-31(15-4-1)33-18-11-19-34(28-33)50-52-49(32-16-5-2-6-17-32)53-51(54-50)37-21-8-10-24-41(37)55-40-23-9-7-20-35(40)38-30-46-39(29-42(38)55)36-22-12-25-43-47(36)48-44(56-43)26-13-27-45(48)57-46/h1-30H
BTYPDVAHFMLVJK-UHFFFAOYSA-N
S1C2=C3C4=C1C=CC=C4C1=CC4=C(C=C1SC3=CC=C2)C1=CC=CC=C1N4C1=C(C=CC=C1)C1=NC(=NC(=N1)C1=CC(=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C51H30N4S2
null
null
9-[2-(4-{[1,1'-biphenyl]-3-yl}-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19,27-dithia-9-azaheptacyclo[22.2.1.0⁵,²⁶.0⁶,¹⁸.0⁸,¹⁶.0¹⁰,¹⁵.0²⁰,²⁵]heptacosa-1(26),2,4,6,8(16),10,12,14,17,20,22,24-dodecaene
null
null
null
InChI=1S/C23H27ClN6O4/c1-25-13-15-3-4-16(24)11-19(15)30-20(12-18(28-30)23(32)33-2)22(31)27-21-6-5-17(14-26-21)29-7-9-34-10-8-29/h3-6,11,14,20,25H,7-10,12-13H2,1-2H3,(H,26,27,31)
BTYQZVBWYAYBLY-UHFFFAOYSA-N
CNCC1=C(C=C(Cl)C=C1)N1N=C(CC1C(=O)NC1=CC=C(C=N1)N1CCOCC1)C(=O)OC
C23H27ClN6O4
CNCC1=C(C=C(Cl)C=C1)N1N=C(CC1C(=O)NC1=CC=C(C=N1)N1CCOCC1)C(=O)OC
null
methyl 1-{5-chloro-2-[(methylamino)methyl]phenyl}-5-{[5-(morpholin-4-yl)pyridin-2-yl]carbamoyl}-4,5-dihydro-1H-pyrazole-3-carboxylate
null
null
null
InChI=1S/C23H19BN4O2Si/c1-31(2,3)14-10-16-23-20(11-14)30-26-13-28(23)18-8-5-7-17-21(18)24(16)15-6-4-9-19-22(15)27(17)12-25-29-19/h4-13H,1-3H3
BTYSLPKETRFYRO-UHFFFAOYSA-N
C[Si](C)(C)C1=CC2=C3N(C=NO2)C2=C4B(C5=CC=CC6=C5N(C=NO6)C4=CC=C2)C3=C1
C23H19BN4O2Si
null
null
22-(trimethylsilyl)-7,19-dioxa-8,10,16,18-tetraaza-1-boraheptacyclo[13.9.1.1²,⁶.1¹⁶,²⁰.0¹¹,²⁵.0¹⁰,²⁷.0²⁴,²⁶]heptacosa-2,4,6(27),8,11,13,15(25),17,20(26),21,23-undecaene
null
null
null
InChI=1S/2C30H32FN2.C17H17N2.Ir/c2*1-15(2)18-11-19(16(3)4)13-20(12-18)27-29-25-21(9-10-32-29)30(7,8)22-14-23(31)24(17(5)6)28(33-27)26(22)25;1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;/h2*9-12,14-17H,1-8H3;3-13H,1-2H3;/q3*-1;+3
BTYSSMQEPKCINU-UHFFFAOYSA-N
CC(C)C1=CC(C(C)C)=[C-]2C(=C1)C1=C3N=CC=C4C3=C3C(=CC(F)=C(C(C)C)C3=[N]1[Ir+3]2123[C-]5=C(C=C(C=C5C5=C6N=CC=C7C6=C6C(=CC(F)=C(C(C)C)C6=[N]15)C7(C)C)C(C)C)C(C)C)C4(C)C.CC([CH-]C(C)=[N]2C1=CC=CC=C1)=[N]3C1=CC=CC=C1
C77H81F2IrN6
null
null
null
null
null
null
InChI=1S/C26H28F5NS2/c1-17-12-18(2)14-20(13-17)34-25(32-23-8-4-3-7-22(23)26(29,30)31)10-11-33-24-9-5-6-19(15-27)21(24)16-28/h3-11,17-18,20H,12-16H2,1-2H3/b11-10+,32-25?
BTYUHPOSRLWVAZ-SFNJQHJXSA-N
CC1CC(C)CC(C1)SC(\C=C\SC1=C(CF)C(CF)=CC=C1)=NC1=C(C=CC=C1)C(F)(F)F
C26H28F5NS2
null
null
(2E)-3-{[2,3-bis(fluoromethyl)phenyl]sulfanyl}-1-[(3,5-dimethylcyclohexyl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C42H68N12O16/c1-18(2)12-26(50-39(66)27(14-31(59)60)51-40(67)28(16-55)52-34(61)21(7)47-35(62)23(43)13-22-15-45-17-46-22)38(65)48-24(8-10-29(44)56)36(63)53-32(19(3)4)41(68)49-25(9-11-30(57)58)37(64)54-33(20(5)6)42(69)70/h15,17-21,23-28,32-33,55H,8-14,16,43H2,1-7H3,(H2,44,56)(H,45,46)(H,47,62)(H,48,65)(H,49,68)(H...
BTYWNYVTEZLTBV-GKRJSLGOSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
C42H68N12O16
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]propanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-3-methylbutanamido]-4-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C12H19N3O3S2/c1-2-6-20(16,17)18-12-11(13-19-14-12)10-8-15-5-3-4-9(10)7-15/h9-10H,2-8H2,1H3/t9-,10+/m1/s1
BTYZEBPEUGTLPU-ZJUUUORDSA-N
[H][C@@]12C[N@@](C[C@@H]1C1=NSN=C1O[S](=O)(=O)CCC)CCC2
C12H19N3O3S2
[H]C12CN(CC1C1=NSN=C1OS(=O)(=O)CCC)CCC2
null
4-[(1S,5S,6R)-1-azabicyclo[3.2.1]octan-6-yl]-1,2,5-thiadiazol-3-yl propane-1-sulfonate
null
null
null
InChI=1S/C18H36N2O3Si/c1-11-13-20(16(21)22-17(3,4)5)15(12-2)14-19-23-24(9,10)18(6,7)8/h11,14-15H,1,12-13H2,2-10H3/b19-14-
BTZCJZGQBNBFOK-RGEXLXHISA-N
CCC(\C=N/O[Si](C)(C)C(C)(C)C)N(CC=C)C(=O)OC(C)(C)C
C18H36N2O3Si
null
null
tert-butyl N-[(1Z)-1-{[(tert-butyldimethylsilyl)oxy]imino}butan-2-yl]-N-(prop-2-en-1-yl)carbamate
null
null
null
InChI=1S/C22H30F3N5O3/c1-33-20(32)30-8-4-21(5-9-30)14-16(27-19(21)31)3-7-28-10-12-29(13-11-28)18-2-6-26-15-17(18)22(23,24)25/h2,6,15-16H,3-5,7-14H2,1H3,(H,27,31)
BTZDEGIGNSRGBU-UHFFFAOYSA-N
COC(=O)N1CCC2(CC(CCN3CCN(CC3)C3=CC=NC=C3C(F)(F)F)NC2=O)CC1
C22H30F3N5O3
null
null
methyl 1-oxo-3-(2-{4-[3-(trifluoromethyl)pyridin-4-yl]piperazin-1-yl}ethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
null
null
null
InChI=1S/C15H25O6P/c1-5-9-20-22(17,21-10-6-2)15(16)12-7-8-13(18-3)14(11-12)19-4/h7-8,11,15-16H,5-6,9-10H2,1-4H3
BTZDLOKBRNTCIH-UHFFFAOYSA-N
CCCO[P](=O)(OCCC)C(O)C1=CC(OC)=C(OC)C=C1
C15H25O6P
null
null
dipropyl [(3,4-dimethoxyphenyl)(hydroxy)methyl]phosphonate
null
null
null
InChI=1S/C21H27ClO4S/c1-3-16-4-5-17(22)13(2)20(16)21-18(23)11-15(12-19(21)24)10-14-6-8-27(25,26)9-7-14/h4-5,14-15,23H,3,6-12H2,1-2H3
BTZFIXLCFKARFB-UHFFFAOYSA-N
CCC1=C(C(C)=C(Cl)C=C1)C1=C(O)CC(CC2CC[S](=O)(=O)CC2)CC1=O
C21H27ClO4S
null
null
4-{[4-(3-chloro-6-ethyl-2-methylphenyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]methyl}-1λ⁶-thiane-1,1-dione
null
null
null
InChI=1S/C43H27N3O/c1-2-10-36-30(8-1)25-39(38-12-4-3-11-37(36)38)29-17-15-28(16-18-29)33-22-34(31-9-7-21-44-26-31)24-35(23-33)40-20-19-32(27-45-40)43-46-41-13-5-6-14-42(41)47-43/h1-27H/i1D,2D,3D,4D,8D,10D,11D,12D,25D
BTZIRQLRVFQSCJ-LROLJEBASA-N
[2H]C1=C([2H])C2=C([2H])C(C3=CC=C(C=C3)C3=CC(=CC(=C3)C3=CN=CC=C3)C3=CC=C(C=N3)C3=NC4=CC=CC=C4O3)=C3C([2H])=C([2H])C([2H])=C([2H])C3=C2C([2H])=C1[2H]
C43H27N3O
null
null
2-(6-{4'-[(1,2,3,4,5,6,7,8,10-²H₉)phenanthren-9-yl]-5-(pyridin-3-yl)-[1,1'-biphenyl]-3-yl}pyridin-3-yl)-1,3-benzoxazole
null
null
null
InChI=1S/C24H25F2N3O5/c1-14(30)29-9-7-15(12-29)13-34-24(32)28-21-8-10-33-22-17(21)3-2-4-18(22)23(31)27-16-5-6-19(25)20(26)11-16/h2-6,11,15,21H,7-10,12-13H2,1H3,(H,27,31)(H,28,32)/t15-,21+/m1/s1
BTZJXUMLTVXBDQ-VFNWGFHPSA-N
CC(=O)N1CC[C@@H](COC(=O)N[C@H]2CCOC3=C(C=CC=C23)C(=O)NC2=CC(F)=C(F)C=C2)C1
C24H25F2N3O5
null
null
[(3R)-1-acetylpyrrolidin-3-yl]methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-1-benzopyran-4-yl]carbamate
null
null
null
InChI=1S/C52H76N2O10/c1-9-32(2)48-35(5)20-21-51(64-48)29-41-27-40(63-51)19-18-34(4)47(33(3)14-13-17-39-31-59-49-46(55)36(6)26-42(50(56)61-41)52(39,49)57)62-44-28-43(58-8)45(37(7)60-44)54-24-22-53(23-25-54)30-38-15-11-10-12-16-38/h10-18,26,32-33,35,37,40-49,55,57H,9,19-25,27-31H2,1-8H3/b14-13+,34-18+,39-17+/t32-,33-,35-...
BTZMLYJZNCAZGA-IVFVJTGRSA-N
[H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@@]4([H])C[C@H](OC)[C@@H]([C@H](C)O4)N4CCN(CC5=CC=CC=C5)CC4)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(CC[C@H](C)[C@]([H])(O5)[C@@H](C)CC)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O
C52H76N2O10
null
null
(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-{[(2R,4S,5R,6S)-5-(4-benzylpiperazin-1-yl)-4-methoxy-6-methyloxan-2-yl]oxy}-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one
null
null
null
InChI=1S/C5H9I/c1-2-3-4-5-6/h2-3H,4-5H2,1H3/b3-2-
BTZNWKCNDBNWIM-IHWYPQMZSA-N
C\C=C/CCI
C5H9I
CC=CCCI
(Z)-5-iodopent-2-ene
(2Z)-5-iodopent-2-ene
null
null
null
InChI=1S/C24H24ClN5O2/c1-4-16(2)17-11-13-18(14-12-17)21-8-6-10-23(26-21)32-15-19-20(25)7-5-9-22(19)30-24(31)29(3)27-28-30/h5-14,16H,4,15H2,1-3H3
BTZPAVHUSSWJSW-UHFFFAOYSA-N
CCC(C)C1=CC=C(C=C1)C1=NC(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)=CC=C1
C24H24ClN5O2
null
null
1-{2-[({6-[4-(butan-2-yl)phenyl]pyridin-2-yl}oxy)methyl]-3-chlorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C39H68N8O16/c1-9-19(6)30(46-34(57)25(15-18(4)5)44-37(60)29(40)20(7)49)38(61)42-23(11-13-28(53)54)32(55)41-22(10-12-27(51)52)33(56)45-26(16-48)36(59)43-24(14-17(2)3)35(58)47-31(21(8)50)39(62)63/h17-26,29-31,48-50H,9-16,40H2,1-8H3,(H,41,55)(H,42,61)(H,43,59)(H,44,60)(H,45,56)(H,46,57)(H,47,58)(H,51,52)(H,53,54)(...
BTZQAFIJSOBJBQ-RELZCKNBSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C39H68N8O16
null
null
(4S)-4-[(2S,3S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-4-methylpentanamido]-3-methylpentanamido]-4-{[(1S)-3-carboxy-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}propyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C23H16ClNOS/c1-15(26)22-21(12-10-18-8-5-13-27-18)25-20-11-9-17(24)14-19(20)23(22)16-6-3-2-4-7-16/h2-14H,1H3/b12-10+
BTZRPCKZDAVQEF-ZRDIBKRKSA-N
CC(=O)C1=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N=C1\C=C\C1=CC=CS1
C23H16ClNOS
null
null
1-{6-chloro-4-phenyl-2-[(E)-2-(thiophen-2-yl)ethenyl]quinolin-3-yl}ethan-1-one
null
null
null
InChI=1S/C15H5F9N6O3/c16-13(17,18)7-1-2-8(33-12-25-3-6(4-26-12)30(31)32)11(10(7)15(22,23)24)29-27-5-9(28-29)14(19,20)21/h1-5H
BTZRVEKLNYFVSS-UHFFFAOYSA-N
FC(F)(F)C1=NN(N=C1)C1=C(C(=CC=C1OC1=NC=C(C=N1)[N](=O)=O)C(F)(F)F)C(F)(F)F
C15H5F9N6O3
null
null
2-[3,4-bis(trifluoromethyl)-2-[4-(trifluoromethyl)-2H-1,2,3-triazol-2-yl]phenoxy]-5-nitropyrimidine
null
null
null
InChI=1S/C15H10BrFN2O2/c1-2-3-9-8-20-14-11(17)4-5-12(13(9)14)21-15-18-6-10(16)7-19-15/h1,4-7,9H,3,8H2
BTZUZGSFWRSCIK-UHFFFAOYSA-N
FC1=C2OCC(CC#C)C2=C(OC2=NC=C(Br)C=N2)C=C1
C15H10BrFN2O2
null
null
5-bromo-2-{[7-fluoro-3-(prop-2-yn-1-yl)-2,3-dihydro-1-benzofuran-4-yl]oxy}pyrimidine
null
null
null
InChI=1S/C34H32N2O6S4/c1-34(2,3)23-19-26-25(31(20-23)45(37,38)36-15-17-41-18-16-36)21-29(44-33-35-27-12-6-7-13-28(27)43-33)32(26)42-46(39,40)30-14-8-10-22-9-4-5-11-24(22)30/h4-14,19-20H,15-18,21H2,1-3H3
BTZXGUREXYYRMP-UHFFFAOYSA-N
CC(C)(C)C1=CC(=C2CC(SC3=NC4=CC=CC=C4S3)=C(O[S](=O)(=O)C3=CC=CC4=C3C=CC=C4)C2=C1)[S](=O)(=O)N1CCOCC1
C34H32N2O6S4
CC(C)(C)C1=CC(=C2CC(SC3=NC4=CC=CC=C4S3)=C(OS(=O)(=O)C3=CC=CC4=C3C=CC=C4)C2=C1)S(=O)(=O)N1CCOCC1
null
2-(1,3-benzothiazol-2-ylsulfanyl)-5-tert-butyl-7-(morpholine-4-sulfonyl)-1H-inden-3-yl naphthalene-1-sulfonate
null
null
null
InChI=1S/C11H13NO3/c1-7(13)6-15-9-2-3-10-8(4-9)5-11(14)12-10/h2-4,7,13H,5-6H2,1H3,(H,12,14)
BTZYPGHTVPOPEL-UHFFFAOYSA-N
CC(O)COC1=CC=C2NC(=O)CC2=C1
C11H13NO3
CC(COC1=CC2=C(C=C1)NC(=O)C2)O
5-(2-hydroxypropoxy)-1,3-dihydroindol-2-one
5-(2-hydroxypropoxy)-2,3-dihydro-1H-indol-2-one
{"alternativeparents":["CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0001663","CHEMONTID:0001661","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000211","directparent":"CHEMONTID:0001146","intermediatenodes":[],"kingdom":...
null
null
InChI=1S/C32H40ClN3O3/c1-22(2)30(29(37)21-36-18-16-24(17-19-36)20-23-12-14-26(33)15-13-23)35-32(39)34-28-11-7-6-10-27(28)31(38)25-8-4-3-5-9-25/h3-15,22,24,29-31,37-38H,16-21H2,1-2H3,(H2,34,35,39)
BUAHFRZLHRBZPU-UHFFFAOYSA-N
CC(C)C(NC(=O)NC1=C(C=CC=C1)C(O)C1=CC=CC=C1)C(O)CN1CCC(CC2=CC=C(Cl)C=C2)CC1
C32H40ClN3O3
null
null
1-(1-{4-[(4-chlorophenyl)methyl]piperidin-1-yl}-2-hydroxy-4-methylpentan-3-yl)-3-{2-[hydroxy(phenyl)methyl]phenyl}urea
null
null
null
InChI=1S/C20H21N2P/c1-3-10-19(11-4-1)23(20-12-5-2-6-13-20)16-8-14-21-17-18-9-7-15-22-18/h1-7,9-13,15,17,22H,8,14,16H2
BUAMFAATOBYEQF-UHFFFAOYSA-N
C(CN=CC1=CC=CN1)CP(C1=CC=CC=C1)C1=CC=CC=C1
C20H21N2P
C(CN=CC1=CC=CN1)CP(C1=CC=CC=C1)C1=CC=CC=C1
null
[3-(diphenylphosphanyl)propyl][(1H-pyrrol-2-yl)methylidene]amine
null
null
null
InChI=1S/C15H24BrN3O/c1-6-19(5)10-18-13-9-17-15(14(16)12(13)4)20-8-7-11(2)3/h9-11H,6-8H2,1-5H3
BUAMNRAGPQVGPH-UHFFFAOYSA-N
CCN(C)C=NC1=CN=C(OCCC(C)C)C(Br)=C1C
C15H24BrN3O
null
null
N'-[5-bromo-4-methyl-6-(3-methylbutoxy)pyridin-3-yl]-N-ethyl-N-methylmethanimidamide
null
null
null
InChI=1S/C24H56O8Si5/c1-14-15-18-33(4,5)29-35(8,9)31-37(12,13)32-36(10,11)30-34(6,7)19-16-17-27-21-23(20-25)28-24(26)22(2)3/h23,25H,2,14-21H2,1,3-13H3
BUAPCAVSGHSLQE-UHFFFAOYSA-N
CCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCOCC(CO)OC(=O)C(C)=C
C24H56O8Si5
CCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCOCC(CO)OC(=O)C(=C)C
[1-[3-[[[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-hydroxypropan-2-yl] 2-methylprop-2-enoate
1-hydroxy-8,8,10,10,12,12,14,14,16,16-decamethyl-4,9,11,13,15-pentaoxa-8,10,12,14,16-pentasilaicosan-2-yl 2-methylprop-2-enoate
{"alternativeParents":["CHEMONTID:0004446","CHEMONTID:0002391","CHEMONTID:0004479","CHEMONTID:0003626","CHEMONTID:0003998","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003813","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C25H16Cl3FN2O4/c26-14-6-7-17(16(27)10-14)31-20(11-2-1-3-15(29)9-11)24(28)30-19(25(31)35)23(34)18-21(32)12-4-5-13(8-12)22(18)33/h1-3,6-7,9-10,12-13,32H,4-5,8H2
BUAPXXZXVGXTBH-UHFFFAOYSA-N
OC1=C(C(=O)C2=NC(Cl)=C(N(C2=O)C2=C(Cl)C=C(Cl)C=C2)C2=CC(F)=CC=C2)C(=O)C2CCC1C2
C25H16Cl3FN2O4
null
null
5-chloro-1-(2,4-dichlorophenyl)-6-(3-fluorophenyl)-3-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C17H20N4/c1-3-4-9-21-16-8-6-5-7-14(16)15-10-13(11-19-18)20-12(2)17(15)21/h5-8,10-11H,3-4,9,18H2,1-2H3
BUATYOVKKBKMLO-UHFFFAOYSA-N
CCCCN1C2=CC=CC=C2C2=CC(C=NN)=NC(C)=C12
C17H20N4
null
null
9-butyl-3-methanehydrazonoyl-1-methyl-9H-pyrido[3,4-b]indole
null
null
null
InChI=1S/C24H26N4O3S2/c1-6-16-13-17(23-22(33-5)12-15(2)31-23)10-11-20(16)30-14-18-19(8-7-9-21(18)32-4)28-24(29)27(3)25-26-28/h7-13H,6,14H2,1-5H3
BUAUDVBXYJNFRM-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=CC(=C1)C1=C(SC)C=C(C)O1
C24H26N4O3S2
null
null
1-[2-({2-ethyl-4-[5-methyl-3-(methylsulfanyl)furan-2-yl]phenoxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H35N5O/c1-20(18-29-25(32)22-8-6-21(17-27)7-9-22)19-30-12-5-13-31(15-14-30)23-10-11-28-24(16-23)26(2,3)4/h6-11,16,20H,5,12-15,18-19H2,1-4H3,(H,29,32)
BUAXNDLXILCEHZ-UHFFFAOYSA-N
CC(CNC(=O)C1=CC=C(C=C1)C#N)CN1CCCN(CC1)C1=CC=NC(=C1)C(C)(C)C
C26H35N5O
null
null
N-{3-[4-(2-tert-butylpyridin-4-yl)-1,4-diazepan-1-yl]-2-methylpropyl}-4-cyanobenzamide
null
null
null
InChI=1S/C30H33FN2O4S2/c1-16-6-5-8-21(24(16)31)28-32-14-22(27(36)23-25(34)18-9-10-19(12-18)26(23)35)29(37)33(28)20-7-3-4-11-30(13-20)38-15-17(2)39-30/h5-6,8,14,17-20,34H,3-4,7,9-13,15H2,1-2H3
BUBCFUJUGXYIOD-UHFFFAOYSA-N
CC1CSC2(CCCCC(C2)N2C(=O)C(=CN=C2C2=C(F)C(C)=CC=C2)C(=O)C2=C(O)C3CCC(C3)C2=O)S1
C30H33FN2O4S2
null
null
2-(2-fluoro-3-methylphenyl)-5-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-3-{2-methyl-1,4-dithiaspiro[4.6]undecan-7-yl}-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C16H12Cl2FIN4O3S/c1-3-28(26,27)15-13(22-16-21-12(20)10(18)7-24(15)16)23(2)14(25)8-4-5-9(17)11(19)6-8/h4-7H,3H2,1-2H3
BUBGYIBUHFVLOL-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(I)C(Cl)=CN12)N(C)C(=O)C1=CC(F)=C(Cl)C=C1
C16H12Cl2FIN4O3S
null
null
4-chloro-N-[6-chloro-3-(ethanesulfonyl)-7-iodoimidazo[1,2-a]pyrimidin-2-yl]-3-fluoro-N-methylbenzamide
null
null
null
InChI=1S/C23H22Cl2N4O4/c1-4-14-11-15(21-12-17(24)22(25)33-21)9-10-19(14)32-13-16-18(7-6-8-20(16)31-5-2)29-23(30)28(3)26-27-29/h6-12H,4-5,13H2,1-3H3
BUBTVSQSYLYSGN-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(CC)C=C(C=C1)C1=CC(Cl)=C(Cl)O1
C23H22Cl2N4O4
null
null
1-(2-{[4-(4,5-dichlorofuran-2-yl)-2-ethylphenoxy]methyl}-3-ethoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H16F4N6O2S/c1-2-37(35,36)23-22(33-21-8-14(4-6-34(21)23)18-9-17(25)3-5-30-18)20-13-31-19(12-32-20)15-7-16(11-29-10-15)24(26,27)28/h3-13H,2H2,1H3
BUBXAAOMVBOICN-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C1=CC(F)=CC=N1)C1=NC=C(N=C1)C1=CN=CC(=C1)C(F)(F)F
C24H16F4N6O2S
null
null
2-[3-(ethanesulfonyl)-7-(4-fluoropyridin-2-yl)imidazo[1,2-a]pyridin-2-yl]-5-[5-(trifluoromethyl)pyridin-3-yl]pyrazine
null
null
null
InChI=1S/C24H28N6O3S/c1-6-16-12-22(21(32-5)13-18(16)19-14-23(33-7-2)28(3)25-19)34-15-17-10-8-9-11-20(17)30-24(31)29(4)26-27-30/h8-14H,6-7,15H2,1-5H3
BUBXUSYCFSHBCY-UHFFFAOYSA-N
CCOC1=CC(=NN1C)C1=C(CC)C=C(SCC2=C(C=CC=C2)N2N=NN(C)C2=O)C(OC)=C1
C24H28N6O3S
null
null
1-[2-({[4-(5-ethoxy-1-methyl-1H-pyrazol-3-yl)-5-ethyl-2-methoxyphenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H32N5O7PS/c1-2-3-14-39-27(35)32-12-10-31(11-13-32)26(34)23(17-40(36,37)38)30-25(33)22-16-21(20-9-15-41-18-20)28-24(29-22)19-7-5-4-6-8-19/h4-9,15-16,18,23H,2-3,10-14,17H2,1H3,(H,30,33)(H2,36,37,38)/t23-/m0/s1
BUCCRPCFXJLMSA-QHCPKHFHSA-N
CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CP(=O)(O)O)NC(=O)C2=NC(=NC(=C2)C3=CSC=C3)C4=CC=CC=C4
C27H32N5O7PS
CCCCOC(=O)N1CCN(CC1)C(=O)C(CP(=O)(O)O)NC(=O)C2=NC(=NC(=C2)C3=CSC=C3)C4=CC=CC=C4
[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-3-oxo-2-[(2-phenyl-6-thiophen-3-ylpyrimidine-4-carbonyl)amino]propyl]phosphonic acid
[(2R)-3-[4-(butoxycarbonyl)piperazin-1-yl]-3-oxo-2-{[2-phenyl-6-(thiophen-3-yl)pyrimidin-4-yl]formamido}propyl]phosphonic acid
{"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0002410","CHEMONTID:0001319","CHEMONTID:0004817","CHEMONTID:0002279","CHEMONTID:0000097","CHEMONTID:0001664","CHEMONTID:0001162","CHEMONTID:0004144","CHEMONTID:0001302","CHEMONTID:0002452","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0001831","CHEMONTID:000415...
{"ca":2,"ep":2,"jp":2,"us":2,"wo":1}
null
InChI=1S/C12H9FN2O/c13-10-6-4-9(5-7-10)12(16)15-11-3-1-2-8-14-11/h1-8H,(H,14,15,16)/i12-1
BUCHZKMRZVFZSH-DWSYCVKZSA-N
FC1=CC=C(C=C1)[11C](=O)NC1=CC=CC=N1
C12H9FN2O
C1=CC=NC(=C1)NC(=O)C2=CC=C(C=C2)F
4-fluoro-N-pyridin-2-ylbenzamide
4-fluoro-N-(pyridin-2-yl)benzamide
{"alternativeparents":["CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0001100","CHEMONTID:0000089","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONT...
null
null
InChI=1S/C27H32N4O2/c1-26(2,3)23(31-19-27(33-25(31)32)14-15-28-18-27)24-29-22(21-12-8-5-9-13-21)17-30(24)16-20-10-6-4-7-11-20/h4-13,17,23,28H,14-16,18-19H2,1-3H3/t23-,27+/m0/s1
BUCIHQBAZBVIIG-IURJKKLASA-N
CC(C)(C)[C@@H](N1C[C@]2(CCNC2)OC1=O)C1=NC(=CN1CC1=CC=CC=C1)C1=CC=CC=C1
C27H32N4O2
CC(C)(C)C(N1CC2(CCNC2)OC1=O)C1=NC(=CN1CC1=CC=CC=C1)C1=CC=CC=C1
null
(5R)-3-[(1R)-1-(1-benzyl-4-phenyl-1H-imidazol-2-yl)-2,2-dimethylpropyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
null
null
null
InChI=1S/C19H27N5O4/c1-20-19(28)24-10-8-23(9-11-24)17(26)13-22-7-6-14(12-22)18(27)21-15-2-4-16(25)5-3-15/h2-5,14,25H,6-13H2,1H3,(H,20,28)(H,21,27)
BUCJECQOEITKSF-UHFFFAOYSA-N
CNC(=O)N1CCN(CC1)C(=O)CN1CCC(C1)C(=O)NC1=CC=C(O)C=C1
C19H27N5O4
null
null
4-(2-{3-[(4-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl}acetyl)-N-methylpiperazine-1-carboxamide
null
null
null
InChI=1S/C21H37NO3/c1-3-9-16-11-5-6-12-18(16)22-20(25)21(13-7-8-14-21)15-17(10-4-2)19(23)24/h16-18H,3-15H2,1-2H3,(H,22,25)(H,23,24)/t16-,17?,18+/m0/s1
BUCJOPVIFDLZCA-IVYPIUPGSA-N
CCCC(CC1(CCCC1)C(=O)N[C@@H]1CCCC[C@@H]1CCC)C(O)=O
C21H37NO3
CCCC(CC1(CCCC1)C(=O)NC1CCCCC1CCC)C(O)=O
2-[[1-[[(1R,2S)-2-propylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoic acid
2-[(1-{[(1R,2S)-2-propylcyclohexyl]carbamoyl}cyclopentyl)methyl]pentanoic acid
{"alternativeParents":["CHEMONTID:0000331","CHEMONTID:0001663","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003544","intermediateNodes":["CHEMONTID:0000338"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphat...
null
null
InChI=1S/C17H12Cl2FN5O/c18-10-3-4-11(20)12-9(6-26-14(10)12)13(7-1-2-7)23-17-24-15(19)8(5-21)16(22)25-17/h3-4,6-7,13H,1-2H2,(H3,22,23,24,25)
BUCMPYFUXMEFGP-UHFFFAOYSA-N
NC1=C(C#N)C(Cl)=NC(NC(C2CC2)C2=COC3=C(Cl)C=CC(F)=C23)=N1
C17H12Cl2FN5O
null
null
4-amino-6-chloro-2-{[(7-chloro-4-fluoro-1-benzofuran-3-yl)(cyclopropyl)methyl]amino}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/2C29H34N.C18H17N2.Ir/c2*1-20-15-21(2)17-25(16-20)29-27-18-24(22-9-5-3-6-10-22)13-14-26(27)28(19-30-29)23-11-7-4-8-12-23;1-12(2)16-11-17(14-8-6-13(3)7-9-14)20-18-15(16)5-4-10-19-18;/h2*13-16,18-19,22-23H,3-12H2,1-2H3;4-8,10-12H,1-3H3;/q3*-1;+3
BUCNEXVGWXUMPL-UHFFFAOYSA-N
C=12C(=[N]3[Ir+3]456([C-]7=CC(C)=CC=C7C3=CC=1C(C)C)[C-]1=C(C)C=C(C)C=C1C1=C3C=C(C=CC3=C(C=[N]41)C1CCCCC1)C1CCCCC1)N=CC=C2.[C-]51=C(C)C=C(C)C=C1C1=C2C=C(C=CC2=C(C=[N]61)C1CCCCC1)C1CCCCC1
C76H85IrN4
null
null
null
null
null
null
InChI=1S/C32H25FN2O3S/c1-19-10-12-20(13-11-19)31-34-18-26(32(38)35(31)24-7-5-6-23(33)17-24)29(37)27-28(36)21-14-15-22(16-21)30(27)39-25-8-3-2-4-9-25/h2-13,17-18,21-22H,14-16H2,1H3
BUCOBQWENWAYKR-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=NC=C(C(=O)C2=C(SC3=CC=CC=C3)C3CCC(C3)C2=O)C(=O)N1C1=CC(F)=CC=C1
C32H25FN2O3S
null
null
3-(3-fluorophenyl)-2-(4-methylphenyl)-5-[4-oxo-2-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C19H22ClN3O5S/c1-12(2)21-18(24)19(25)23-22-17(13-4-8-15(20)9-5-13)14-6-10-16(11-7-14)28-29(3,26)27/h4-12,17,22H,1-3H3,(H,21,24)(H,23,25)
BUCOCXPCLAOLKD-UHFFFAOYSA-N
CC(C)NC(=O)C(=O)NNC(C1=CC=C(Cl)C=C1)C1=CC=C(O[S](C)(=O)=O)C=C1
C19H22ClN3O5S
null
null
4-[(4-chlorophenyl)({[(propan-2-yl)carbamoyl]formohydrazido})methyl]phenyl methanesulfonate
null
null
null
InChI=1S/C48H71N11O13S/c1-26(2)19-32(44(68)56-35(22-37(51)60)42(66)52-24-39(63)64)55-47(71)36(23-38(61)62)57-46(70)34(21-29-15-9-6-10-16-29)58-48(72)40(27(3)4)59-43(67)31(17-11-12-18-49)53-45(69)33(54-41(65)30(50)25-73)20-28-13-7-5-8-14-28/h5-10,13-16,26-27,30-36,40,73H,11-12,17-25,49-50H2,1-4H3,(H2,51,60)(H,52,66)(H,5...
BUCSARFNNPRSGG-CLIDIZERSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(O)=O
C48H71N11O13S
null
null
(3S)-3-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-phenylpropanamido]hexanamido]-3-methylbutanamido]-3-phenylpropanamido]-3-{[(1S)-1-{[(1S)-2-carbamoyl-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}-3-methylbutyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C24H13F5N2O3/c25-19-11-10-16(12-20(19)26)31-21(14-6-8-15(9-7-14)24(27,28)29)30-13-18(22(31)32)23(33)34-17-4-2-1-3-5-17/h1-13H
BUCTVSLBBWROBD-UHFFFAOYSA-N
FC1=C(F)C=C(C=C1)N1C(=O)C(=CN=C1C1=CC=C(C=C1)C(F)(F)F)C(=O)OC1=CC=CC=C1
C24H13F5N2O3
null
null
phenyl 1-(3,4-difluorophenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C23H24F2N6O/c24-17-9-8-14(11-18(17)25)13-4-3-5-15(10-13)29-22-16(21(27)32)12-28-23(31-22)30-20-7-2-1-6-19(20)26/h3-5,8-12,19-20H,1-2,6-7,26H2,(H2,27,32)(H2,28,29,30,31)/t19-,20+/m0/s1
BUDCUYCRBVRKIG-VQTJNVASSA-N
N[C@H]1CCCC[C@H]1NC1=NC=C(C(N)=O)C(NC2=CC(=CC=C2)C2=CC(F)=C(F)C=C2)=N1
C23H24F2N6O
NC1CCCCC1NC1=NC=C(C(N)=O)C(NC2=CC(=CC=C2)C2=CC(F)=C(F)C=C2)=N1
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3,4-difluorophenyl)anilino]pyrimidine-5-carboxamide
2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-({3',4'-difluoro-[1,1'-biphenyl]-3-yl}amino)pyrimidine-5-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001321","CHEMONTID:0000284","CHEMONTID:0002458","CHEMONTID:0001262","CHEMONTID:0002674","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0003886","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001662","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:000...
{"jp":3,"wo":2,"cn":3,"ep":2,"ca":1,"us":8}
null
InChI=1S/C21H18N2O3S/c24-27(25,26)19-13-7-12-18(14-19)23-21(17-10-5-2-6-11-17)15-20(22-23)16-8-3-1-4-9-16/h1-14,21H,15H2,(H,24,25,26)
BUDDJKNKDMWSGM-UHFFFAOYSA-N
O[S](=O)(=O)C1=CC=CC(=C1)N1N=C(CC1C1=CC=CC=C1)C1=CC=CC=C1
C21H18N2O3S
null
null
3-(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid
null
{"ch":1}
null
InChI=1S/2C64H64N8O15.2Cu.3Rb/c2*1-3-7-41(8-4-1)55-56(42-9-5-2-6-10-42)64-71-62-48-40-54-52(85-32-26-79-20-14-75-16-22-81-28-34-87-54)38-46(48)60(69-62)67-58-44-36-50-49(82-29-23-76-17-11-73-12-18-77-24-30-83-50)35-43(44)57(65-58)66-59-45-37-51-53(39-47(45)61(68-59)70-63(55)72-64)86-33-27-80-21-15-74-13-19-78-25-31-84-...
BUDMCWBQYJVPOX-UHFFFAOYSA-N
[Rb+]123456789[O]%10C%11=CC%12=C%13N=C%14C%15=C%16C%17=[N]%14[Cu++]%14%18[N-]%19C(C%20=CC%21=C([O]%22CC[O]%23CC[O]%24CC[O]%25CC[O]%21[Rb+]%22%23%24%25%21%22%23%24[O]%25CC[O]%21CC[O]%22C%21=C([O]%23CC[O]%24CC%25)C=C%22C(C%23=NC%24=[N]%25C(C%26=C%24C=C%24C([O]%27[Rb+]%28%29%30%31%32%33%34%35[O]%36CC[O]%28CC[O]%29CC[O]%30...
C128H128Cu2N16O30Rb3
null
null
null
null
null
null
InChI=1S/C23H21N5O5/c29-21(28-32)16-4-1-14(2-5-16)11-24-22(30)18-10-19(27-13-26-18)23(31)25-12-15-3-6-20-17(9-15)7-8-33-20/h1-6,9-10,13,32H,7-8,11-12H2,(H,24,30)(H,25,31)(H,28,29)
BUDNXUXLIJKPCA-UHFFFAOYSA-N
ONC(=O)C1=CC=C(CNC(=O)C2=CC(=NC=N2)C(=O)NCC2=CC=C3OCCC3=C2)C=C1
C23H21N5O5
C1COC2=C1C=C(C=C2)CNC(=O)C3=NC=NC(=C3)C(=O)NCC4=CC=C(C=C4)C(=O)NO
4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
N4-[(2,3-dihydro-1-benzofuran-5-yl)methyl]-N6-{[4-(hydroxycarbamoyl)phenyl]methyl}pyrimidine-4,6-dicarboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004189","CHEMONTID:0000176","CHEMONTID:0000321","CHEMONTID:0004817","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000376","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents...
{"us":2}
null
InChI=1S/C14H20BrNO2/c1-2-13-10-18-8-7-16(13)9-14(17)11-3-5-12(15)6-4-11/h3-6,13-14,17H,2,7-10H2,1H3
BUDSHXGLJVURTB-UHFFFAOYSA-N
CCC1COCCN1CC(O)C1=CC=C(Br)C=C1
C14H20BrNO2
CCC1COCCN1CC(C2=CC=C(C=C2)Br)O
1-(4-bromophenyl)-2-(3-ethylmorpholin-4-yl)ethanol
1-(4-bromophenyl)-2-(3-ethylmorpholin-4-yl)ethan-1-ol
{"alternativeparents":["CHEMONTID:0003899","CHEMONTID:0000392","CHEMONTID:0001029","CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0001897","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0001515","CHEMONTID:0004150","CHEMONTID:0003073"],"class":"CHEMONTID:0002279","directp...
null
null
InChI=1S/C27H40N2O4S2/c1-5-6-7-8-11-22-28-18-19(24(32)23-20(30)16-26(2,3)17-21(23)31)25(33)29(22)13-9-12-27(4)34-14-10-15-35-27/h18,30H,5-17H2,1-4H3
BUDUIZCZEUFXNC-UHFFFAOYSA-N
CCCCCCC1=NC=C(C(=O)C2=C(O)CC(C)(C)CC2=O)C(=O)N1CCCC1(C)SCCCS1
C27H40N2O4S2
null
null
2-hexyl-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-3-[3-(2-methyl-1,3-dithian-2-yl)propyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C21H21Cl2NOS/c1-12(2)17-20(25)24-16-8-7-15(22)19(23)18(16)21(17,13-5-6-13)10-9-14-4-3-11-26-14/h3-4,7-13,17H,5-6H2,1-2H3,(H,24,25)/b10-9+
BUDVGQBWBKCPMK-MDZDMXLPSA-N
CC(C)C1C(=O)NC2=CC=C(Cl)C(Cl)=C2C1(\C=C\C1=CC=CS1)C1CC1
C21H21Cl2NOS
CC(C)C1C(=O)NC2=CC=C(Cl)C(Cl)=C2C1(C=CC1=CC=CS1)C1CC1
null
5,6-dichloro-4-cyclopropyl-3-(propan-2-yl)-4-[(E)-2-(thiophen-2-yl)ethenyl]-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C23H31N3O5/c1-3-20-24-14-19(22(29)30-18-8-4-7-17(27)12-18)21(28)26(20)16-6-5-10-23(11-9-16)25-13-15(2)31-23/h12,14-16,25H,3-11,13H2,1-2H3
BUDYZRGCSCPORV-UHFFFAOYSA-N
CCC1=NC=C(C(=O)OC2=CC(=O)CCC2)C(=O)N1C1CCCC2(CC1)NCC(C)O2
C23H31N3O5
null
null
3-oxocyclohex-1-en-1-yl 2-ethyl-1-{2-methyl-1-oxa-4-azaspiro[4.6]undecan-8-yl}-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C21H39O3PS6/c1-4-7-10-13-16-22-19(26)29-25(30-20(27)23-17-14-11-8-5-2)31-21(28)24-18-15-12-9-6-3/h4-18H2,1-3H3
BUDZGPRETKYPDD-UHFFFAOYSA-N
CCCCCCOC(=S)SP(SC(=S)OCCCCCC)SC(=S)OCCCCCC
C21H39O3PS6
null
null
tri{[(hexyloxy)methanethioyl]sulfanyl}phosphane
null
null
null
InChI=1S/C14H17Cl2NO4S/c1-22(19,20)21-7-6-14(5-4-13(18)17-9-14)10-2-3-11(15)12(16)8-10/h2-3,8H,4-7,9H2,1H3,(H,17,18)
BUEDMLWPOODGQO-UHFFFAOYSA-N
C[S](=O)(=O)OCCC1(CCC(=O)NC1)C1=CC(Cl)=C(Cl)C=C1
C14H17Cl2NO4S
CS(=O)(=O)OCCC1(CCC(=O)NC1)C2=CC(=C(C=C2)Cl)Cl
2-[3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl methanesulfonate
2-[3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl methanesulfonate
{"alternativeParents":["CHEMONTID:0002564","CHEMONTID:0001581","CHEMONTID:0000164","CHEMONTID:0004435","CHEMONTID:0001178","CHEMONTID:0001030","CHEMONTID:0001157","CHEMONTID:0002095","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"cn":2,"de":1,"us":1}
null
InChI=1S/C25H29N3O5.ClH/c1-2-32-25(31)22(14-18-15-27-21-11-7-6-10-19(18)21)28-23(29)13-12-20(26)24(30)33-16-17-8-4-3-5-9-17;/h3-11,15,20,22,27H,2,12-14,16,26H2,1H3,(H,28,29);1H/t20-,22-;/m1./s1
BUEDNTVWOAGZSG-BNBNXSKYSA-N
CCOC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)CC[C@H](C(=O)OCC3=CC=CC=C3)N.Cl
C25H30ClN3O5
CCOC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)CCC(C(=O)OCC3=CC=CC=C3)N.Cl
benzyl (2R)-2-amino-5-[[(2R)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride
benzyl (2R)-2-amino-4-{[(2R)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}butanoate hydrochloride
null
null
null
InChI=1S/C17H27NO3S.Li/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12;/h12-13,19H,3-11H2,1-2H3;
BUEIFUGPOVPQRL-UHFFFAOYSA-N
[Li].CCCC(=NOCC)C1=C(O)CC(CC1=O)C1CCCSC1
C17H27LiNO3S
null
null
2-[1-(ethoxyimino)butyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one lithium
null
null
null
InChI=1S/C23H27ClN6O3S2/c1-14-9-17(24)26-30(14)12-19(34)28-5-7-29(8-6-28)22-25-18(13-33-22)27(2)21(35)20-15(31)10-23(3-4-23)11-16(20)32/h9,13,31H,3-8,10-12H2,1-2H3
BUEJDDYXYKAXAT-UHFFFAOYSA-N
CN(C(=S)C1=C(O)CC2(CC2)CC1=O)C1=COC(=N1)N1CCN(CC1)C(=S)CN1N=C(Cl)C=C1C
C23H27ClN6O3S2
null
null
N-(2-{4-[2-(3-chloro-5-methyl-1H-pyrazol-1-yl)ethanethioyl]piperazin-1-yl}-1,3-oxazol-4-yl)-5-hydroxy-N-methyl-7-oxospiro[2.5]oct-5-ene-6-carbothioamide
null
null
null
InChI=1S/C11H17N3/c1-9-7-14(8-10(2)13-9)11-5-3-4-6-12-11/h3-6,9-10,13H,7-8H2,1-2H3/t9-,10+
BUEOWUQWTBKNCT-AOOOYVTPSA-N
C[C@@H]1CN(C[C@@H](N1)C)C2=CC=CC=N2
C11H17N3
CC1CN(CC(N1)C)C2=CC=CC=N2
(3R,5S)-3,5-dimethyl-1-pyridin-2-ylpiperazine
(3R,5S)-3,5-dimethyl-1-(pyridin-2-yl)piperazine
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0003901","CHEMONTID:0000283","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001976","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
null
null
InChI=1S/C21H17ClF2N6O/c22-17-4-1-15(2-5-17)12-27-29-19(21(23,24)30-14-25-13-28-30)18-6-3-16(11-26-18)7-8-20(31)9-10-20/h1-6,11,13-14,27,31H,9-10,12H2
BUEQIHVLVWUVOU-UHFFFAOYSA-N
OC1(CC1)C#CC1=CC=C(N=C1)C(=NNCC1=CC=C(Cl)C=C1)C(F)(F)N1C=NC=N1
C21H17ClF2N6O
null
null
1-{2-[6-(1-{2-[(4-chlorophenyl)methyl]hydrazin-1-ylidene}-2,2-difluoro-2-(1H-1,2,4-triazol-1-yl)ethyl)pyridin-3-yl]ethynyl}cyclopropan-1-ol
null
null
null
InChI=1S/C27H25ClFNO4S/c1-4-16-10-18(17-5-8-22(28)23(29)12-17)9-15(2)25(16)26-24(31)13-19(27(26)32)11-20-6-7-21(14-30-20)35(3,33)34/h5-10,12,14,19,26H,4,11,13H2,1-3H3
BUEUQUFZQFEVOY-UHFFFAOYSA-N
CCC1=C(C2C(=O)CC(CC3=CC=C(C=N3)[S](C)(=O)=O)C2=O)C(C)=CC(=C1)C1=CC(F)=C(Cl)C=C1
C27H25ClFNO4S
null
null
2-{4'-chloro-3-ethyl-3'-fluoro-5-methyl-[1,1'-biphenyl]-4-yl}-4-[(5-methanesulfonylpyridin-2-yl)methyl]cyclopentane-1,3-dione
null
null
null
InChI=1S/C6H12O4S/c1-2-3-4-11(9,10)5-6(7)8/h2-5H2,1H3,(H,7,8)
BUEVTXQZLGSQGC-UHFFFAOYSA-N
CCCC[S](=O)(=O)CC(O)=O
C6H12O4S
CCCCS(=O)(=O)CC(=O)O
2-butylsulfonylacetic acid
2-(butane-1-sulfonyl)acetic acid
{"alternativeparents":["CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0001157","directparent":"CHEMONTID:0000505","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000505...
{"de":1,"nl":1,"se":1,"us":1}
null
InChI=1S/C21H17F5IN7O3/c1-10-7-13(17-16(18(22)23)19(32(2)29-17)37-21(24,25)26)28-8-15(10)36-9-11-12(27)5-4-6-14(11)34-20(35)33(3)30-31-34/h4-8,18H,9H2,1-3H3
BUEXTKYHJNUVLI-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(N=C2)C2=NN(C)C(OC(F)(F)F)=C2C(F)F)C(I)=CC=C1
C21H17F5IN7O3
null
null
1-{2-[({6-[4-(difluoromethyl)-1-methyl-5-(trifluoromethoxy)-1H-pyrazol-3-yl]-4-methylpyridin-3-yl}oxy)methyl]-3-iodophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H24BrN3O2S/c1-14-7-6-8-19(26(4)22(27)29-5)17(14)13-28-20-10-9-16(11-15(20)2)21-18(23)12-25(3)24-21/h6-12H,13H2,1-5H3
BUEZUCAHLGOEFU-UHFFFAOYSA-N
CSC(=O)N(C)C1=C(COC2=C(C)C=C(C=C2)C2=NN(C)C=C2Br)C(C)=CC=C1
C22H24BrN3O2S
null
null
N-(2-{[4-(4-bromo-1-methyl-1H-pyrazol-3-yl)-2-methylphenoxy]methyl}-3-methylphenyl)-N-methyl(methylsulfanyl)formamide
null
null
null
InChI=1S/C15H19NO3/c1-15(2)11-12(15)14(19)16(13(11)18)10(8-17)9-6-4-3-5-7-9/h3-7,10-13,17-18H,8H2,1-2H3
BUFAQZAQNQWXMX-UHFFFAOYSA-N
CC1(C)C2C1C(=O)N(C(CO)C1=CC=CC=C1)C2O
C15H19NO3
null
null
4-hydroxy-3-(2-hydroxy-1-phenylethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
null
null
null
InChI=1S/C11H20FNO3/c1-14-11-8(12)6-13-9(11)7-16-10-4-2-3-5-15-10/h8-11,13H,2-7H2,1H3/t8-,9+,10?,11+/m1/s1
BUFGZEHDHUCGJW-BJMCWGGSSA-N
CO[C@H]1[C@@H](CN[C@H]1COC2CCCCO2)F
C11H20FNO3
COC1C(CNC1COC2CCCCO2)F
(2S,3R,4R)-4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine
(2S,3R,4R)-4-fluoro-3-methoxy-2-[(oxan-2-yloxy)methyl]pyrrolidine
null
{"ep":1,"us":1}
null
InChI=1S/C19H24N2O7S/c1-5-25-16-13(15(28-21-16)14-9-8-10-29-14)11-19(20-12(4)22,17(23)26-6-2)18(24)27-7-3/h8-10H,5-7,11H2,1-4H3,(H,20,22)
BUFHJBHGUKGCEX-UHFFFAOYSA-N
CCOC(=O)C(CC1=C(ON=C1OCC)C1=CC=CS1)(NC(C)=O)C(=O)OCC
C19H24N2O7S
CCOC1=NOC(=C1CC(C(=O)OCC)(C(=O)OCC)NC(=O)C)C2=CC=CS2
diethyl 2-acetamido-2-[(3-ethoxy-5-thiophen-2-yl-1,2-oxazol-4-yl)methyl]propanedioate
1,3-diethyl 2-acetamido-2-{[3-ethoxy-5-(thiophen-2-yl)-1,2-oxazol-4-yl]methyl}propanedioate
{"alternativeParents":["CHEMONTID:0000128","CHEMONTID:0000324","CHEMONTID:0000346","CHEMONTID:0000097","CHEMONTID:0003922","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003940","CHEMONTID:000027...
{"cn":2,"ep":2,"fi":1,"no":1,"wo":1}
null
InChI=1S/C34H39N5O2/c1-7-30-37-31-22(2)18-23(3)36-32(31)39(30)21-24-11-13-25(14-12-24)28-19-26(15-16-27(28)20-35)29-10-8-9-17-38(29)33(40)41-34(4,5)6/h11-16,18-19,29H,7-10,17,21H2,1-6H3
BUFHJJAQLZWNBV-UHFFFAOYSA-N
CCC1=NC2=C(N1CC3=CC=C(C=C3)C4=C(C=CC(=C4)C5CCCCN5C(=O)OC(C)(C)C)C#N)N=C(C=C2C)C
C34H39N5O2
CCC1=NC2=C(N1CC3=CC=C(C=C3)C4=C(C=CC(=C4)C5CCCCN5C(=O)OC(C)(C)C)C#N)N=C(C=C2C)C
tert-butyl 2-[4-cyano-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]piperidine-1-carboxylate
tert-butyl 2-[6-cyano-4'-({2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl}methyl)-[1,1'-biphenyl]-3-yl]piperidine-1-carboxylate
null
null
null
InChI=1S/C13H15N3O2/c1-16(18-2)13(17)11-8-14-12(15-9-11)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,14,15)
BUFLBLGHSOEGJI-UHFFFAOYSA-N
CON(C)C(=O)C1=CN=C(NC1)C1=CC=CC=C1
C13H15N3O2
null
null
N-methoxy-N-methyl-2-phenyl-1,6-dihydropyrimidine-5-carboxamide
null
null
null
InChI=1S/C21H20ClF3O4/c1-13-3-4-14(18(9-13)21(23,24)25)7-8-29-17-5-6-19(22)15(11-17)10-16(12-26)20(27)28-2/h3-6,9,11-12,26H,7-8,10H2,1-2H3
BUFLPCXDJGQBPW-UHFFFAOYSA-N
COC(=O)C(CC1=C(Cl)C=CC(OCCC2=C(C=C(C)C=C2)C(F)(F)F)=C1)=CO
C21H20ClF3O4
null
null
methyl 2-[(2-chloro-5-{2-[4-methyl-2-(trifluoromethyl)phenyl]ethoxy}phenyl)methyl]-3-hydroxyprop-2-enoate
null
null
null
InChI=1S/C19H22N2O5/c1-24-7-5-20-10-14-15(11-22)19(23)21-6-4-12-8-16(25-2)17(26-3)9-13(12)18(14)21/h8-11,22H,4-7H2,1-3H3
BUFNERFSSRUZMS-UHFFFAOYSA-N
COCCN=CC1=C2N(CCC3=CC(OC)=C(OC)C=C23)C(=O)C1=CO
C19H22N2O5
null
null
2-(hydroxymethylidene)-8,9-dimethoxy-1-{[(2-methoxyethyl)imino]methyl}-2H,3H,5H,6H-pyrrolo[2,1-a]isoquinolin-3-one
null
null
null
InChI=1S/C25H31F2N5O3/c1-5-9-21(28-35-14-6-2)18-12-13-23(19(15-18)24(26)27)34-16-20-17(7-3)10-8-11-22(20)32-25(33)31(4)29-30-32/h8,10-13,15,24H,5-7,9,14,16H2,1-4H3
BUFSDVALGSDLAF-UHFFFAOYSA-N
CCCON=C(CCC)C1=CC(C(F)F)=C(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C=C1
C25H31F2N5O3
null
null
1-(2-{[2-(difluoromethyl)-4-[1-(propoxyimino)butyl]phenoxy]methyl}-3-ethylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C56H32N4/c57-33-37-14-11-15-38(34-58)54(37)36-13-12-16-39(31-36)60-53-26-10-9-25-52(53)59-55(60)46-29-28-40(41-17-1-2-18-42(41)46)35-27-30-51-47(32-35)45-21-5-8-24-50(45)56(51)48-22-6-3-19-43(48)44-20-4-7-23-49(44)56/h1-32H
BUFWQUMUCHYQFC-UHFFFAOYSA-N
N#CC1=CC=CC(C#N)=C1C1=CC=CC(=C1)N1C2=CC=CC=C2N=C1C1=CC=C(C2=CC=C3C(=C2)C2=CC=CC=C2C32C3=CC=CC=C3C3=CC=CC=C23)C2=C1C=CC=C2
C56H32N4
N#CC1=CC=CC(C#N)=C1C1=CC=CC(=C1)N1C2=CC=CC=C2N=C1C1=CC=C(C2=CC=C3C(=C2)C2=CC=CC=C2C32C3=CC=CC=C3C3=CC=CC=C23)C2=C1C=CC=C2
null
3'-[2-(4-{9,9'-spirobi[fluoren]-3-yl}naphthalen-1-yl)-1H-1,3-benzodiazol-1-yl]-[1,1'-biphenyl]-2,6-dicarbonitrile
null
null
null
InChI=1S/C22H20O2S/c23-25(24,17-15-19-7-3-1-4-8-19)18-16-20-11-13-22(14-12-20)21-9-5-2-6-10-21/h1-15,17H,16,18H2/b17-15+
BUGBIXWUDAGNEV-BMRADRMJSA-N
O=[S](=O)(CCC1=CC=C(C=C1)C1=CC=CC=C1)\C=C\C1=CC=CC=C1
C22H20O2S
null
null
4-{2-[(E)-2-phenylethenesulfonyl]ethyl}-1,1'-biphenyl
null
null
null
InChI=1S/C25H21NO/c1-17-11-13-18(14-12-17)15-21-24(19-7-3-2-4-8-19)23-16-20-9-5-6-10-22(20)26(23)25(21)27/h2-15,23-24H,16H2,1H3/b21-15-/t23-,24+/m1/s1
BUGDUTRBGZTIGA-APXUBUJDSA-N
[H][C@]12CC3=CC=CC=C3N1C(=O)\C(=C/C1=CC=C(C)C=C1)[C@@H]2C1=CC=CC=C1
C25H21NO
null
null
(1S,2Z,9aR)-2-[(4-methylphenyl)methylidene]-1-phenyl-1H,2H,3H,9H,9aH-benzo[b]pyrrolizin-3-one
null
null
null
InChI=1S/C36H49N7O6S2/c1-22(2)18-27(35(48)41-25(32(37)50)16-17-51-3)40-31(45)21-38-33(46)28(19-23-10-6-4-7-11-23)42-36(49)29(20-24-12-8-5-9-13-24)43-34(47)26-14-15-30(44)39-26/h4-13,22,25-29H,14-21H2,1-3H3,(H2,37,50)(H,38,46)(H,39,44)(H,40,45)(H,41,48)(H,42,49)(H,43,47)/t25?,26-,27-,28-,29-/m0/s1
BUGHFXOFLFCVOT-ZBYITMBUSA-N
CSCCC(NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCC(=O)N1)C(N)=S
C36H49N7O6S2
null
null
(2S)-N-[1-carbamothioyl-3-(methylsulfanyl)propyl]-4-methyl-2-{2-[(2S)-2-[(2S)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-phenylpropanamido]acetamido}pentanamide
null
null
null
InChI=1S/C24H21ClN2O5S/c1-15(28)31-13-18-14-33-23-19(26-21(25)17-10-6-3-7-11-17)22(29)27(23)20(18)24(30)32-12-16-8-4-2-5-9-16/h2-11,19,23H,12-14H2,1H3/t19-,23-/m1/s1
BUGLVAJPLCUXOY-AUSIDOKSSA-N
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2N=C(Cl)C1=CC=CC=C1)C(=O)OCC1=CC=CC=C1
C24H21ClN2O5S
[H]C12SCC(COC(C)=O)=C(N1C(=O)C2N=C(Cl)C1=CC=CC=C1)C(=O)OCC1=CC=CC=C1
null
benzyl (6R,7R)-3-[(acetyloxy)methyl]-7-{[chloro(phenyl)methylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
null
null
null
InChI=1S/C24H20Cl2F3N5OS/c1-4-14-9-21(36-12-15-7-5-6-8-20(15)34-23(35)33(3)31-32-34)17(24(27,28)29)10-16(14)19-11-18(25)22(26)13(2)30-19/h5-11H,4,12H2,1-3H3
BUGPHQSGOIWFJL-UHFFFAOYSA-N
CCC1=C(C=C(C(SCC2=C(C=CC=C2)N2N=NN(C)C2=O)=C1)C(F)(F)F)C1=CC(Cl)=C(Cl)C(C)=N1
C24H20Cl2F3N5OS
CCC1=C(C=C(C(SCC2=C(C=CC=C2)N2N=NN(C)C2=O)=C1)C(F)(F)F)C1=CC(Cl)=C(Cl)C(C)=N1
null
1-[2-({[4-(4,5-dichloro-6-methylpyridin-2-yl)-5-ethyl-2-(trifluoromethyl)phenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H21F2N3O4S/c1-4-25-10-17(16-8-20(24-12(2)26)23-9-18(16)25)13-5-14(29-11-19(21)22)7-15(6-13)30(3,27)28/h5-10,19H,4,11H2,1-3H3,(H,23,24,26)
BUGPUOALZTWVOL-UHFFFAOYSA-N
CCN1C=C(C2=CC(NC(C)=O)=NC=C12)C1=CC(OCC(F)F)=CC(=C1)[S](C)(=O)=O
C20H21F2N3O4S
CCN1C=C(C2=CC(NC(C)=O)=NC=C12)C1=CC(OCC(F)F)=CC(=C1)S(C)(=O)=O
null
N-{3-[3-(2,2-difluoroethoxy)-5-methanesulfonylphenyl]-1-ethyl-1H-pyrrolo[2,3-c]pyridin-5-yl}acetamide
null
null
null
InChI=1S/C19H12BrF4N3O2S/c20-12-4-3-9(5-13(12)21)17-26-15-11(16(25)28)6-10(30-19(22,23)24)7-14(15)27(17)18(29)8-1-2-8/h3-8H,1-2H2,(H2,25,28)
BUGVNFOEGBXRMI-UHFFFAOYSA-N
NC(=O)C1=C2N=C(N(C(=O)C3CC3)C2=CC(SC(F)(F)F)=C1)C1=CC(F)=C(Br)C=C1
C19H12BrF4N3O2S
null
null
2-(4-bromo-3-fluorophenyl)-1-cyclopropanecarbonyl-6-[(trifluoromethyl)sulfanyl]-1H-1,3-benzodiazole-4-carboxamide
null
null
null
InChI=1S/C21H21BrClNO4/c1-2-3-17(21(26)27)24-18(25)12-28-20(14-6-10-16(23)11-7-14)19(24)13-4-8-15(22)9-5-13/h4-11,17,19-20H,2-3,12H2,1H3,(H,26,27)/t17-,19-,20+/m1/s1
BUGVQKZOFPGGOD-RLLQIKCJSA-N
CCC[C@@H](N1[C@@H]([C@@H](OCC1=O)C1=CC=C(Cl)C=C1)C1=CC=C(Br)C=C1)C(O)=O
C21H21BrClNO4
CCCC(N1C(C(OCC1=O)C1=CC=C(Cl)C=C1)C1=CC=C(Br)C=C1)C(O)=O
(2R)-2-[(2S,3R)-3-(4-bromophenyl)-2-(4-chlorophenyl)-5-oxomorpholin-4-yl]pentanoic acid
(2R)-2-[(2S,3R)-3-(4-bromophenyl)-2-(4-chlorophenyl)-5-oxomorpholin-4-yl]pentanoic acid
{"alternativeParents":["CHEMONTID:0000370","CHEMONTID:0000060","CHEMONTID:0001098","CHEMONTID:0001099","CHEMONTID:0001029","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0001205","CHEMONTID:0001831","CHEMONTID:000415...
{"ep":1,"jp":1,"us":1,"wo":1}
null
InChI=1S/C20H24N2O2/c1-15(13-16-5-7-17(8-6-16)20(23)24-4)14-21-18-9-11-19(12-10-18)22(2)3/h5-13,21H,14H2,1-4H3
BUGWANXETZJMHM-UHFFFAOYSA-N
COC(=O)C1=CC=C(C=C(C)CNC2=CC=C(C=C2)N(C)C)C=C1
C20H24N2O2
CC(=CC1=CC=C(C=C1)C(=O)OC)CNC2=CC=C(C=C2)N(C)C
methyl 4-[3-[4-(dimethylamino)anilino]-2-methylprop-1-enyl]benzoate
methyl 4-(3-{[4-(dimethylamino)phenyl]amino}-2-methylprop-1-en-1-yl)benzoate
{"alternativeParents":["CHEMONTID:0003924","CHEMONTID:0003901","CHEMONTID:0000321","CHEMONTID:0000284","CHEMONTID:0002458","CHEMONTID:0003416","CHEMONTID:0000347","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001350","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"wo":1}
null
InChI=1S/C18H15BrClN7O3S/c1-26-18(28)27(25-24-26)13-5-3-4-11(19)10(13)8-30-17-23-15(16(20)31-17)9-6-14(29-2)22-7-12(9)21/h3-7H,8,21H2,1-2H3
BUHAYIBIAGGBCB-UHFFFAOYSA-N
COC1=CC(C2=C(Cl)SC(OCC3=C(C=CC=C3Br)N3N=NN(C)C3=O)=N2)=C(N)C=N1
C18H15BrClN7O3S
null
null
1-[2-({[4-(5-amino-2-methoxypyridin-4-yl)-5-chloro-1,3-thiazol-2-yl]oxy}methyl)-3-bromophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H26ClN7O4S/c1-6-33-21-25-22(36-5)30(26-21)15-10-11-20(17(24)12-15)34-13-16-18(31-23(32)29(4)27-28-31)8-7-9-19(16)35-14(2)3/h7-12,14H,6,13H2,1-5H3
BUHBAMCSQNGFJN-UHFFFAOYSA-N
CCOC1=NN(C(SC)=N1)C1=CC(Cl)=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1
C23H26ClN7O4S
null
null
1-[2-({2-chloro-4-[3-ethoxy-5-(methylsulfanyl)-1H-1,2,4-triazol-1-yl]phenoxy}methyl)-3-(propan-2-yloxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H25N5O3/c1-15-21-12-28-24(30-25(31)16-3-4-16)10-20(21)17(11-26-15)5-6-18-9-23(32-2)22(13-27-18)29-19-7-8-33-14-19/h9-13,16,19,29H,3-4,7-8,14H2,1-2H3,(H,28,30,31)/t19-/m0/s1
BUHIHTWFZRPVMH-IBGZPJMESA-N
CC1=NC=C(C2=CC(=NC=C12)NC(=O)C3CC3)C#CC4=CC(=C(C=N4)N[C@H]5CCOC5)OC
C25H25N5O3
CC1=NC=C(C2=CC(=NC=C12)NC(=O)C3CC3)C#CC4=CC(=C(C=N4)NC5CCOC5)OC
N-[5-[2-[4-methoxy-5-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]ethynyl]-8-methyl-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
N-{5-[2-(4-methoxy-5-{[(3S)-oxolan-3-yl]amino}pyridin-2-yl)ethynyl]-8-methyl-2,7-naphthyridin-3-yl}cyclopropanecarboxamide
null
null
null
InChI=1S/C16H20ClNO2/c1-15(2,3)20-14(19)18-13-7-6-12(17)10-11(13)8-9-16(18,4)5/h6-10H,1-5H3
BUHIMMYDTZOFMI-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1C2=CC=C(Cl)C=C2C=CC1(C)C
C16H20ClNO2
CC1(C=CC2=C(N1C(=O)OC(C)(C)C)C=CC(=C2)Cl)C
tert-butyl 6-chloro-2,2-dimethylquinoline-1-carboxylate
tert-butyl 6-chloro-2,2-dimethyl-1,2-dihydroquinoline-1-carboxylate
null
null
null
InChI=1S/C22H20F2N4O4/c1-22(26-7-8-31-22)11-28-20(13-3-2-4-16(23)17(13)24)25-9-15(21(28)30)18(29)14-10-27-32-19(14)12-5-6-12/h2-4,9-10,12,26H,5-8,11H2,1H3
BUHIOJWIUHLOIP-UHFFFAOYSA-N
CC1(CN2C(=O)C(=CN=C2C2=C(F)C(F)=CC=C2)C(=O)C2=C(ON=C2)C2CC2)NCCO1
C22H20F2N4O4
null
null
5-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-(2,3-difluorophenyl)-3-[(2-methyl-1,3-oxazolidin-2-yl)methyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C32H33N3O5S/c33-27-8-7-25-19-23(3-6-26(25)21-27)2-1-22-15-17-35(18-16-22)28-9-13-30(14-10-28)41(39,40)34-31(32(37)38)20-24-4-11-29(36)12-5-24/h3-15,19,21,31,34,36H,1-2,16-18,20,33H2,(H,37,38)/t31-/m0/s1
BUHJSHUTXYEGMQ-HKBQPEDESA-N
NC1=CC2=C(C=C1)C=C(CCC1=CCN(CC1)C1=CC=C(C=C1)[S](=O)(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)C=C2
C32H33N3O5S
null
null
(2S)-2-(4-{4-[2-(6-aminonaphthalen-2-yl)ethyl]-1,2,3,6-tetrahydropyridin-1-yl}benzenesulfonamido)-3-(4-hydroxyphenyl)propanoic acid
null
null
null
InChI=1S/C28H29NO2S2/c1-20-8-4-7-11-27(20)29-28(33-25-13-12-21-9-5-6-10-22(21)16-25)14-15-32-26-18-23(30-2)17-24(19-26)31-3/h4-11,14-15,17-19,25H,12-13,16H2,1-3H3/b15-14+,29-28?
BUHQNSNZDKPAMD-IGPXYCPXSA-N
COC1=CC(S\C=C\C(SC2CCC3=CC=CC=C3C2)=NC2=C(C)C=CC=C2)=CC(OC)=C1
C28H29NO2S2
null
null
(2E)-3-[(3,5-dimethoxyphenyl)sulfanyl]-N-(2-methylphenyl)-1-(1,2,3,4-tetrahydronaphthalen-2-ylsulfanyl)prop-2-en-1-imine
null
null
null
InChI=1S/C24H14Cl4F3N5O7S/c1-2-10-18(36(35-20(10)44-32)17-13(27)6-9(7-14(17)28)24(29,30)31)34-23(41)43-22(19(39)33-8-15(37)38)42-21(40)16-11(25)4-3-5-12(16)26/h1,3-7,22H,8,32H2,(H,33,39)(H,34,41)(H,37,38)
BUHYEFBYXUSSCX-UHFFFAOYSA-N
NSC1=NN(C(NC(=O)OC(OC(=O)C2=C(Cl)C=CC=C2Cl)C(=O)NCC(O)=O)=C1C#C)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
C24H14Cl4F3N5O7S
null
null
2-[2-({[3-(aminosulfanyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynyl-1H-pyrazol-5-yl]carbamoyl}oxy)-2-(2,6-dichlorobenzoyloxy)acetamido]acetic acid
null
null
null
InChI=1S/C19H23N3OS/c1-12-9-17(14-4-5-16-13(10-14)3-2-7-21-16)24-18(12)19(23)22-8-6-15(20)11-22/h4-5,9-10,15,21H,2-3,6-8,11,20H2,1H3/t15-/m0/s1
BUHYRLZGMNJPGC-HNNXBMFYSA-N
CC1=C(SC(=C1)C1=CC=C2NCCCC2=C1)C(=O)N1CC[C@H](N)C1
C19H23N3OS
CC1=C(SC(=C1)C1=CC=C2NCCCC2=C1)C(=O)N1CCC(N)C1
null
(3S)-1-[3-methyl-5-(1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carbonyl]pyrrolidin-3-amine
null
null
null
InChI=1S/C19H13Cl2N5/c1-26-19(24-18(25-26)17-15(20)10-23-11-16(17)21)14-4-2-3-13(9-14)12-5-7-22-8-6-12/h2-11H,1H3
BUHYXBGRGHAAJU-UHFFFAOYSA-N
CN1N=C(N=C1C1=CC(=CC=C1)C1=CC=NC=C1)C1=C(Cl)C=NC=C1Cl
C19H13Cl2N5
null
null
3,5-dichloro-4-{1-methyl-5-[3-(pyridin-4-yl)phenyl]-1H-1,2,4-triazol-3-yl}pyridine
null
null
null
InChI=1S/C4H9NO.CH5N3.ClH/c1-3-4(6)5-2;2-1(3)4;/h3H2,1-2H3,(H,5,6);(H5,2,3,4);1H
BUHYZPSQTVTHHD-UHFFFAOYSA-N
Cl.NC(N)=N.CCC(=O)NC
C5H15ClN4O
Cl.NC(N)=N.CCC(=O)NC
null
N-methylpropanamide guanidine hydrochloride
null
null
null