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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/C46H71N15O10/c1-24(2)15-33(41(66)56-32(45(70)71)13-10-14-52-46(48)49)57-38(63)26(5)55-40(65)35(17-28-11-8-7-9-12-28)59-42(67)34(16-25(3)4)58-43(68)36(19-30-21-51-23-54-30)60-44(69)37(27(6)62)61-39(64)31(47)18-29-20-50-22-53-29/h7-9,11-12,20-27,31-37,62H,10,13-19,47H2,1-6H3,(H,50,53)(H,51,54)(H,55,65)(H,56,66)(...
BUZNLSSWSZPTQB-RRFJJZKUSA-N
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CN=CN1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C46H71N15O10
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-3-hydroxybutanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]-3-phenylpropanamido]propanamido]-4-methylpentanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C21H21F3N8O3S/c1-3-6-30-17(33)14(11-26-20(30)32-7-5-15(28-32)21(22,23)24)16-18(36(34,35)4-2)31-12-13(29-8-9-29)10-25-19(31)27-16/h5,7,10-12H,3-4,6,8-9H2,1-2H3
BUZQWBGRSHBFSG-UHFFFAOYSA-N
CCCN1C(=O)C(=CN=C1N1C=CC(=N1)C(F)(F)F)C1=C(N2C=C(C=NC2=N1)N1CC1)[S](=O)(=O)CC
C21H21F3N8O3S
null
null
5-[6-(aziridin-1-yl)-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-3-propyl-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C20H26F3N5O5S/c1-7-10-27-17(24-25-26-27)28(18(30)33-11-19(3,4)5)16(29)13-8-9-14(20(21,22)23)15(12(13)2)34(6,31)32/h8-9H,7,10-11H2,1-6H3
BUZSMRNCQIKJFU-UHFFFAOYSA-N
CCCN1N=NN=C1N(C(=O)OCC(C)(C)C)C(=O)C1=C(C)C(=C(C=C1)C(F)(F)F)[S](C)(=O)=O
C20H26F3N5O5S
null
null
2,2-dimethylpropyl N-[3-methanesulfonyl-2-methyl-4-(trifluoromethyl)benzoyl]-N-(1-propyl-1H-1,2,3,4-tetrazol-5-yl)carbamate
null
null
null
InChI=1S/C41H63N11O15S3/c1-20(53)33(52-37(62)26(45-31(56)17-42)16-21-6-4-3-5-7-21)40(65)48-23(9-12-30(44)55)36(61)50-28(19-69)39(64)51-27(18-68)38(63)47-24(10-13-32(57)58)34(59)46-22(8-11-29(43)54)35(60)49-25(41(66)67)14-15-70-2/h3-7,20,22-28,33,53,68-69H,8-19,42H2,1-2H3,(H2,43,54)(H2,44,55)(H,45,56)(H,46,59)(H,47,63)(...
BUZVPSMUIMRQAG-BAOOZXDISA-N
CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CN)[C@@H](C)O)C(O)=O
C41H63N11O15S3
null
null
(4S)-4-[(2R)-2-[(2R)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-(2-aminoacetamido)-3-phenylpropanamido]-3-hydroxybutanamido]-4-carbamoylbutanamido]-3-sulfanylpropanamido]-3-sulfanylpropanamido]-4-{[(1S)-3-carbamoyl-1-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}propyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C23H21ClF3N5O3S/c1-4-6-13-7-5-8-17(32-22(33)31(2)29-30-32)15(13)12-34-18-10-9-14(11-16(18)24)19-20(36-3)28-21(35-19)23(25,26)27/h5,7-11H,4,6,12H2,1-3H3
BUZWSNYWSZVHGA-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C=C1)C1=C(SC)N=C(O1)C(F)(F)F
C23H21ClF3N5O3S
null
null
1-[2-({2-chloro-4-[4-(methylsulfanyl)-2-(trifluoromethyl)-1,3-oxazol-5-yl]phenoxy}methyl)-3-propylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H23N3O/c1-18(2,3)16-9-7-14(8-10-16)15-6-4-5-13(11-15)12-22-21-17(19)20/h4-11H,12H2,1-3H3,(H4,19,20,21)
BVAAGMAFWUSYOC-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)C2=CC=CC(=C2)CON=C(N)N
C18H23N3O
CC(C)(C)C1=CC=C(C=C1)C2=CC=CC(=C2)CON=C(N)N
2-[[3-(4-tert-butylphenyl)phenyl]methoxy]guanidine
N-({4'-tert-butyl-[1,1'-biphenyl]-3-yl}methoxy)guanidine
null
null
null
InChI=1S/C18H20BrF2NO3/c1-17(2,3)25-15-10-22-9-14(19)16(15)18(20,21)12-5-7-13(8-6-12)24-11-23-4/h5-10H,11H2,1-4H3
BVAHTIWHNXTKOR-UHFFFAOYSA-N
COCOC1=CC=C(C=C1)C(F)(F)C1=C(Br)C=NC=C1OC(C)(C)C
C18H20BrF2NO3
null
null
3-bromo-5-(tert-butoxy)-4-{difluoro[4-(methoxymethoxy)phenyl]methyl}pyridine
null
null
null
InChI=1S/C20H17F2N3O3S/c1-11-4-5-15(9-16(11)18(25-27-3)19(26)23-2)28-20-24-17(10-29-20)12-6-13(21)8-14(22)7-12/h4-10H,1-3H3,(H,23,26)/b25-18+
BVAHYSIQIXICJC-XIEYBQDHSA-N
CNC(=O)C(=N\OC)\C1=CC(OC2=NC(=CS2)C2=CC(F)=CC(F)=C2)=CC=C1C
C20H17F2N3O3S
null
null
(2E)-2-(5-{[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]oxy}-2-methylphenyl)-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C32H35N9O3/c1-19-15-43-16-20(2)40(19)21-5-6-23-24(9-21)32(7-4-8-32)44-17-29(23)41(22-11-36-38(3)14-22)31(42)25-10-27-26(12-35-25)37-30(33)28-13-34-18-39(27)28/h5-6,9-14,18-20,29H,4,7-8,15-17H2,1-3H3,(H2,33,37)/t19?,20?,29-/m1/s1
BVAJHZUBUVPMDU-XPWNFQNOSA-N
CC1COCC(C)N1C1=CC=C2[C@@H](COC3(CCC3)C2=C1)N(C(=O)C1=NC=C2N=C(N)C3=CN=CN3C2=C1)C1=CN(C)N=C1
C32H35N9O3
CC1COCC(C)N1C1=CC=C2C(COC3(CCC3)C2=C1)N(C(=O)C1=NC=C2N=C(N)C3=CN=CN3C2=C1)C1=CN(C)N=C1
null
7-amino-N-[(4S)-7-(3,5-dimethylmorpholin-4-yl)-3,4-dihydrospiro[2-benzopyran-1,1'-cyclobutan]-4-yl]-N-(1-methyl-1H-pyrazol-4-yl)-2,4,8,11-tetraazatricyclo[7.4.0.0²,⁶]trideca-1(13),3,5,7,9,11-hexaene-12-carboxamide
null
null
null
InChI=1S/C29H25OP/c1-21-13-16-25(17-14-21)31(30)27-18-15-22(2)19-26(27)29(24-11-7-4-8-12-24)28(31)20-23-9-5-3-6-10-23/h3-19H,20H2,1-2H3
BVAMPMASOYVHRS-UHFFFAOYSA-N
CC1=CC=C(C=C1)[P]1(=O)C(CC2=CC=CC=C2)=C(C2=CC(C)=CC=C12)C1=CC=CC=C1
C29H25OP
CC1=CC=C(C=C1)P2(=O)C3=C(C=C(C=C3)C)C(=C2CC4=CC=CC=C4)C5=CC=CC=C5
2-benzyl-5-methyl-1-(4-methylphenyl)-3-phenylphosphindole 1-oxide
2-benzyl-5-methyl-1-(4-methylphenyl)-3-phenyl-1H-1λ⁵-phosphindol-1-one
null
null
null
InChI=1S/C14H13BrCl2N4O4/c1-19(25)13(23)10-7(15)5-8(17)11(18-10)21-12(22)9-4-6(16)2-3-20(9)14(21)24/h5-6,9,25H,2-4H2,1H3
BVAMRYWMSVFHAB-UHFFFAOYSA-N
CN(O)C(=O)C1=NC(N2C(=O)C3CC(Cl)CCN3C2=O)=C(Cl)C=C1Br
C14H13BrCl2N4O4
null
null
3-bromo-5-chloro-6-{7-chloro-1,3-dioxo-octahydroimidazo[1,5-a]pyridin-2-yl}-N-hydroxy-N-methylpyridine-2-carboxamide
null
null
null
InChI=1S/C22H28N6O2/c1-15(2)21-19(18-11-24-14-25-12-18)9-17(10-23)22(26-21)27-6-7-28(16(3)13-27)20(29)5-8-30-4/h9,11-12,14-16H,5-8,13H2,1-4H3/t16-/m1/s1
BVARVTKFUWBYGI-MRXNPFEDSA-N
COCCC(=O)N1CCN(C[C@H]1C)C1=C(C=C(C2=CN=CN=C2)C(=N1)C(C)C)C#N
C22H28N6O2
CC1CN(CCN1C(=O)CCOC)C2=NC(=C(C=C2C#N)C3=CN=CN=C3)C(C)C
2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-6-propan-2-yl-5-pyrimidin-5-ylpyridine-3-carbonitrile
2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-6-(propan-2-yl)-5-(pyrimidin-5-yl)pyridine-3-carbonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0003901","CHEMONTID:0003972","CHEMONTID:0000283","CHEMONTID:0000075","CHEMONTID:0003886","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000...
{"us":2}
null
InChI=1S/C41H39ClN6O4/c1-26-31(6-4-8-33(26)29-10-11-35-36(16-29)47-37(22-46-35)30-7-5-12-44-21-30)25-52-40-17-39(51-24-28-14-27(18-43)19-45-20-28)32(15-34(40)42)23-48-13-3-2-9-38(48)41(49)50/h4,6-8,10-11,14-17,19-20,22,38,44H,2-3,5,9,12-13,21,23-25H2,1H3,(H,49,50)/t38-/m0/s1
BVASRHMXHFDLFJ-LHEWISCISA-N
CC1=C(C=CC=C1C2=CC3=NC(=CN=C3C=C2)C4=CCCNC4)COC5=C(C=C(C(=C5)OCC6=CC(=CN=C6)C#N)CN7CCCC[C@H]7C(=O)O)Cl
C41H39ClN6O4
CC1=C(C=CC=C1C2=CC3=NC(=CN=C3C=C2)C4=CCCNC4)COC5=C(C=C(C(=C5)OCC6=CC(=CN=C6)C#N)CN7CCCCC7C(=O)O)Cl
(2S)-1-[[5-chloro-2-[(5-cyanopyridin-3-yl)methoxy]-4-[[2-methyl-3-[3-(1,2,3,6-tetrahydropyridin-5-yl)quinoxalin-6-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
(2S)-1-({5-chloro-2-[(5-cyanopyridin-3-yl)methoxy]-4-({2-methyl-3-[3-(1,2,5,6-tetrahydropyridin-3-yl)quinoxalin-6-yl]phenyl}methoxy)phenyl}methyl)piperidine-2-carboxylic acid
null
null
null
InChI=1S/C16H13ClF2N2O4S/c17-4-1-5-26-15-13(22)12-10(24-16-20-6-8(18)7-21-16)3-2-9(19)11(12)14(23)25-15/h2-3,6-7,13,15,22H,1,4-5H2
BVASSTSAPCFBFA-UHFFFAOYSA-N
OC1C(OC(=O)C2=C(F)C=CC(OC3=NC=C(F)C=N3)=C12)SCCCCl
C16H13ClF2N2O4S
null
null
3-[(3-chloropropyl)sulfanyl]-8-fluoro-5-[(5-fluoropyrimidin-2-yl)oxy]-4-hydroxy-3,4-dihydro-1H-2-benzopyran-1-one
null
null
null
InChI=1S/C33H32FN9O3/c1-3-43-24(17-36-39-43)18-42-27-14-22(33(44)45-2)9-10-26(27)37-31(42)19-40-11-12-41(29-15-28(29)40)30-5-4-6-32(38-30)46-20-23-8-7-21(16-35)13-25(23)34/h4-10,13-14,17,28-29H,3,11-12,15,18-20H2,1-2H3/t28-,29+/m1/s1
BVASZQQOUSTJEJ-WDYNHAJCSA-N
[H][C@@]12C[C@]1([H])N(CCN2CC1=NC2=CC=C(C=C2N1CC1=CN=NN1CC)C(=O)OC)C1=CC=CC(OCC2=C(F)C=C(C=C2)C#N)=N1
C33H32FN9O3
null
null
methyl 2-{[(1R,6S)-5-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl}-1-[(1-ethyl-1H-1,2,3-triazol-5-yl)methyl]-1H-1,3-benzodiazole-6-carboxylate
null
null
null
InChI=1S/2C18H33P.C14H22O2.CO.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;1-2;/h2*16-18H,1-15H2;7-8,15-16H,1-6H3;;/q;;;;+2/p-2
BVAWHNDKDIWURZ-UHFFFAOYSA-L
CC(C)(C)C1=CC(=C2[O-][Ru++]([O-]C2=C1)(C#[O])([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)C(C)(C)C
C51H86O3P2Ru
null
null
null
null
null
null
InChI=1S/C25H39N5O4/c1-24(2,23(33)26-3)6-7-30-22(29(4)8-9-31)19(15-27-30)21(32)28-20-17-10-16-11-18(20)14-25(12-16,13-17)34-5/h6-7,15-18,20,31H,8-14H2,1-5H3,(H,26,33)(H,28,32)/b7-6+/t16?,17-,18+,20-,25?
BVAYVFQUINBYSG-SNYKXKCHSA-N
[H][C@]12CC3C[C@]([H])(CC(C3)(C1)OC)[C@H]2NC(=O)C1=C(N(C)CCO)N(\C=C\C(C)(C)C(=O)NC)N=C1
C25H39N5O4
[H]C12CC3CC([H])(CC(C3)(C1)OC)C2NC(=O)C1=C(N(C)CCO)N(C=CC(C)(C)C(=O)NC)N=C1
null
1-[(1E)-3,3-dimethyl-3-(methylcarbamoyl)prop-1-en-1-yl]-5-[(2-hydroxyethyl)(methyl)amino]-N-[(1R,2s,3S)-5-methoxyadamantan-2-yl]-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C13H18ClN3O/c1-3-9(4-2)16-17-13(18)12(15)10-7-5-6-8-11(10)14/h5-8,12H,3-4,15H2,1-2H3,(H,17,18)/t12-/m1/s1
BVBDLNLWDNEORM-GFCCVEGCSA-N
CCC(CC)=NNC(=O)[C@H](N)C1=C(Cl)C=CC=C1
C13H18ClN3O
null
null
(2R)-2-amino-2-(2-chlorophenyl)-N'-(pentan-3-ylidene)acetohydrazide
null
null
null
InChI=1S/C18H12Br2F4N4O/c19-12-8-28(9-13(12)20)14-4-3-10(27-16(14)21)5-7-26-17(29)15-11(18(22,23)24)2-1-6-25-15/h1-4,6,8-9H,5,7H2,(H,26,29)
BVBLIZLITMTQTH-UHFFFAOYSA-N
FC1=C(C=CC(CCNC(=O)C2=C(C=CC=N2)C(F)(F)F)=N1)N1C=C(Br)C(Br)=C1
C18H12Br2F4N4O
null
null
N-{2-[5-(3,4-dibromo-1H-pyrrol-1-yl)-6-fluoropyridin-2-yl]ethyl}-3-(trifluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C46H27N3O/c1-2-12-28(13-3-1)29-14-8-15-30(26-29)44-45(48-37-22-6-5-21-36(37)47-44)31-16-9-17-32(27-31)49-38-23-7-4-18-33(38)41-34-19-10-24-39-42(34)43-35(46(41)49)20-11-25-40(43)50-39/h1-27H
BVBMOYPFWNLKQM-UHFFFAOYSA-N
O1C2=CC=CC3=C4N(C5=CC=CC=C5C4=C4C=CC=C1C4=C23)C1=CC(=CC=C1)C1=NC2=C(C=CC=C2)N=C1C1=CC(=CC=C1)C1=CC=CC=C1
C46H27N3O
null
null
13-[3-(3-{[1,1'-biphenyl]-3-yl}quinoxalin-2-yl)phenyl]-22-oxa-13-azahexacyclo[17.2.1.0⁵,²¹.0⁶,¹⁴.0⁷,¹².0¹⁵,²⁰]docosa-1,3,5,7,9,11,14,16,18,20-decaene
null
null
null
InChI=1S/C22H17ClF5N5O3S/c1-10-7-12(18-29-11(2)19(37-18)36-20(24)25)15(23)8-17(10)35-9-13-14(22(26,27)28)5-4-6-16(13)33-21(34)32(3)30-31-33/h4-8,20H,9H2,1-3H3
BVBQBTOYKNDJKY-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C3=NC(C)=C(OC(F)F)S3)C(Cl)=C2)C(=CC=C1)C(F)(F)F
C22H17ClF5N5O3S
null
null
1-[2-({5-chloro-4-[5-(difluoromethoxy)-4-methyl-1,3-thiazol-2-yl]-2-methylphenoxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C10H11NO2S/c1-8-3-5-10(6-4-8)14-7-9(2)11(12)13/h3-7H,1-2H3/b9-7-
BVBXNFFTWNJRKX-CLFYSBASSA-N
C\C(=C\SC1=CC=C(C)C=C1)[N](=O)=O
C10H11NO2S
CC(=CSC1=CC=C(C)C=C1)N(=O)=O
1-methyl-4-[(Z)-2-nitroprop-1-enyl]sulfanylbenzene
1-methyl-4-{[(1Z)-2-nitroprop-1-en-1-yl]sulfanyl}benzene
null
{"jp":1}
null
InChI=1S/C23H25F3O4/c1-10(2)6-13-9-22(5)18-17(21(13)30-22)19(27)16(20(18)28)15-12(4)7-11(3)8-14(15)29-23(24,25)26/h7-10,17-18,21,27H,6H2,1-5H3
BVBYLIPAVLRYPF-UHFFFAOYSA-N
CC(C)CC1=CC2(C)OC1C1C2C(=O)C(=C1O)C1=C(OC(F)(F)F)C=C(C)C=C1C
C23H25F3O4
null
null
4-[2,4-dimethyl-6-(trifluoromethoxy)phenyl]-5-hydroxy-1-methyl-8-(2-methylpropyl)-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C13H17NOS/c1-13(2)9-7-5-6-8-10(9)14(3)12(15)11(13)16-4/h5-8,11H,1-4H3
BVCAUMIFZNJRGQ-UHFFFAOYSA-N
CSC1C(=O)N(C)C2=CC=CC=C2C1(C)C
C13H17NOS
null
null
1,4,4-trimethyl-3-(methylsulfanyl)-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C113H140BrN13O29/c1-8-71(4)99(126-103(138)85(53-58-97(133)152-68-77-38-23-13-24-39-77)119-100(135)82(50-55-94(130)149-65-74-32-17-10-18-33-74)120-105(140)88(61-72-30-15-9-16-31-72)125-107(142)90(63-98(134)154-79-41-25-14-26-42-79)117-93(129)64-116-111(147)156-113(5,6)7)109(144)127-59-29-44-91(127)108(143)121-8...
BVCUAGDNTNOUFE-RBBODIRTSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)OCC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)OCC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)OC1CCCCC1)NC(=O)CNC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(OC(=O)OCC2=C(Br)C=CC=C2)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[...
C113H140BrN13O29
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-(benzyloxy)-2-[(2S)-5-(benzyloxy)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-5-(benzyloxy)-2-[(2S)-5-(benzyloxy)-2-[(2S)-2-[(2S)-2-(2-{[(tert-butoxy)carbonyl]amino}acetamido)-4-(cyclohexyloxy)-4-oxobutanamido]-3-phenylpropanamido]-5-oxopentanamido]-5-oxopentanamido]-3-methylpentanoyl]pyrrolidin-2-yl]for...
null
null
null
InChI=1S/C33H33FN6O6S/c1-32(2,3)45-30(43)39(31(44)46-33(4,5)6)21-16-35-28(36-17-21)38-29-37-24(18-47-29)25(15-19-11-13-20(34)14-12-19)40-26(41)22-9-7-8-10-23(22)27(40)42/h7-14,16-18,25H,15H2,1-6H3,(H,35,36,37,38)
BVCXDVCDKBNXRH-UHFFFAOYSA-N
CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=CN=C(NC2=NC(=CS2)C(CC2=CC=C(F)C=C2)N2C(=O)C3=CC=CC=C3C2=O)N=C1
C33H33FN6O6S
null
null
tert-butyl N-[(tert-butoxy)carbonyl]-N-[2-({4-[1-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl}amino)pyrimidin-5-yl]carbamate
null
null
null
InChI=1S/C24H18ClF8N9O2.ClH/c25-13-5-3-12(4-6-13)18-39-41(9-16-36-11-42(38-16)19-14(23(28,29)30)2-1-7-34-19)21(44)40(18)8-15(24(31,32)33)37-20(43)17-22(26,27)10-35-17;/h1-7,11,15,17,35H,8-10H2,(H,37,43);1H/t15-,17+;/m1./s1
BVCXTFAMMLFIKZ-WQSQCKSQSA-N
Cl.FC(F)(F)[C@@H](CN1C(=O)N(CC2=NN(C=N2)C2=C(C=CC=N2)C(F)(F)F)N=C1C1=CC=C(Cl)C=C1)NC(=O)[C@@H]1NCC1(F)F
C24H19Cl2F8N9O2
null
null
(2S)-N-[(2R)-3-[3-(4-chlorophenyl)-5-oxo-1-({1-[3-(trifluoromethyl)pyridin-2-yl]-1H-1,2,4-triazol-3-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-3,3-difluoroazetidine-2-carboxamide hydrochloride
null
null
null
InChI=1S/C11H8ClF5N2O/c12-7-2-1-5(9(13)14)8(18-7)10(20)19-4-3-6(19)11(15,16)17/h1-2,6,9H,3-4H2
BVDCFTYPNQYDCO-UHFFFAOYSA-N
null
C11H8ClF5N2O
null
[6-chloro-3-(difluoromethyl)pyridin-2-yl]-[2-(trifluoromethyl)azetidin-1-yl]methanone
6-chloro-3-(difluoromethyl)-2-[2-(trifluoromethyl)azetidine-1-carbonyl]pyridine
null
null
null
InChI=1S/C23H24N8O2S/c1-6-21-25-22(12-24)30(26-21)18-10-15(3)19(11-14(18)2)33-13-16-17(8-7-9-20(16)34-5)31-23(32)29(4)27-28-31/h7-11H,6,13H2,1-5H3
BVDGKMXOYSYASP-UHFFFAOYSA-N
CCC1=NN(C(=N1)C#N)C1=CC(C)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1C
C23H24N8O2S
null
null
1-(2,5-dimethyl-4-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(methylsulfanyl)phenyl]methoxy}phenyl)-3-ethyl-1H-1,2,4-triazole-5-carbonitrile
null
null
null
InChI=1S/C19H21N5OS/c1-3-4-5-6-11-25-19-21-10-9-15(24-19)14(12-20)17-23-16-8-7-13(2)22-18(16)26-17/h7-10,14H,3-6,11H2,1-2H3
BVDJIWLILRQAHN-UHFFFAOYSA-N
CCCCCCOC1=NC=CC(=N1)C(C#N)C1=NC2=CC=C(C)N=C2S1
C19H21N5OS
null
null
2-[2-(hexyloxy)pyrimidin-4-yl]-2-{5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl}acetonitrile
null
null
null
InChI=1S/C11H12ClN3O/c1-7(13)11(8(2)16)15-14-10-5-3-9(12)4-6-10/h3-6H,13H2,1-2H3
BVDKPHGKTDBGLF-UHFFFAOYSA-N
CC(N)=C(N=NC1=CC=C(Cl)C=C1)C(C)=O
C11H12ClN3O
null
null
4-amino-3-[2-(4-chlorophenyl)diazen-1-yl]pent-3-en-2-one
null
null
null
InChI=1S/C14H10FN7O2/c15-10-6-9(7-16)11(19-5-2-17-8-19)18-12(10)22-13(23)20-3-1-4-21(20)14(22)24/h2,5-6,8H,1,3-4H2
BVDKRIMAUNGDGN-UHFFFAOYSA-N
FC1=C(N=C(N2C=CN=C2)C(=C1)C#N)N1C(=O)N2CCCN2C1=O
C14H10FN7O2
null
null
6-{1,3-dioxo-hexahydropyrazolo[1,2-a][1,2,4]triazol-2-yl}-5-fluoro-2-(1H-imidazol-1-yl)pyridine-3-carbonitrile
null
null
null
InChI=1S/C30H23FN4O2/c1-16-21-12-11-20-24(19-8-3-5-9-22(19)31)34-27(18-13-14-33-23-10-6-4-7-17(18)23)35-25(20)29(21,2)28-30(15-32,37-28)26(16)36/h3-10,13-14,16,21,28H,11-12H2,1-2H3/t16-,21-,28+,29-,30-/m1/s1
BVDLUMVRGNPVID-YPPWSLIWSA-N
C[C@@H]1[C@H]2CCC3=C(N=C(N=C3[C@@]2([C@H]4[C@@](C1=O)(O4)C#N)C)C5=CC=NC6=CC=CC=C56)C7=CC=CC=C7F
C30H23FN4O2
CC1C2CCC3=C(N=C(N=C3C2(C4C(C1=O)(O4)C#N)C)C5=CC=NC6=CC=CC=C56)C7=CC=CC=C7F
(1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-1,11-dimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile
(1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-1,11-dimethyl-12-oxo-4-(quinolin-4-yl)-14-oxa-3,5-diazatetracyclo[8.5.0.0²,⁷.0¹³,¹⁵]pentadeca-2,4,6-triene-13-carbonitrile
null
null
null
InChI=1S/C14H26N2O4S/c1-5-10(6-2)20-13-8-11(21(4,18)19)7-12(15)14(13)16-9(3)17/h8,10,12-14H,5-7,15H2,1-4H3,(H,16,17)/t12-,13+,14+/m0/s1
BVDOGODDZQYDRE-BFHYXJOUSA-N
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)S(=O)(=O)C
C14H26N2O4S
CCC(CC)OC1C=C(CC(C1NC(=O)C)N)S(=O)(=O)C
N-[(1R,2R,6S)-6-amino-4-methylsulfonyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
N-[(1R,2R,6S)-6-amino-4-methanesulfonyl-2-(pentan-3-yloxy)cyclohex-3-en-1-yl]acetamide
null
null
null
InChI=1S/C21H25N3O3/c1-14(20(26)24-9-7-21(5-6-21)8-10-24)23-19(25)16-11-15-3-4-17(27-2)12-18(15)22-13-16/h3-4,11-14H,5-10H2,1-2H3,(H,23,25)/t14-/m0/s1
BVDPRRFOSPYTMN-AWEZNQCLSA-N
C[C@@H](C(=O)N1CCC2(CC2)CC1)NC(=O)C3=CN=C4C=C(C=CC4=C3)OC
C21H25N3O3
CC(C(=O)N1CCC2(CC2)CC1)NC(=O)C3=CN=C4C=C(C=CC4=C3)OC
N-[(2S)-1-(6-azaspiro[2.5]octan-6-yl)-1-oxopropan-2-yl]-7-methoxyquinoline-3-carboxamide
N-[(2S)-1-{6-azaspiro[2.5]octan-6-yl}-1-oxopropan-2-yl]-7-methoxyquinoline-3-carboxamide
null
null
null
InChI=1S/C20H23Cl2NO2/c1-12-18(7-4-14-8-16(21)10-17(22)9-14)23-19(15-5-6-15)13(2)20(12)25-11-24-3/h8-10,15H,4-7,11H2,1-3H3
BVDQUWBQKFHUIS-UHFFFAOYSA-N
COCOC1=C(C)C(CCC2=CC(Cl)=CC(Cl)=C2)=NC(C2CC2)=C1C
C20H23Cl2NO2
null
null
2-cyclopropyl-6-[2-(3,5-dichlorophenyl)ethyl]-4-(methoxymethoxy)-3,5-dimethylpyridine
null
null
null
InChI=1S/C26H29F6N7O3/c27-25(28,29)16-9-20-22(33-10-16)39-7-6-37(14-18(39)3-8-42-20)24(41)15-1-4-36(12-15)13-17-2-5-38(17)19-11-34-35-23(40)21(19)26(30,31)32/h9-11,15,17-18H,1-8,12-14H2,(H,35,40)
BVDUURSEHJFUSI-UHFFFAOYSA-N
FC(F)(F)C1=CN=C2N3CCN(CC3CCOC2=C1)C(=O)C1CCN(CC2CCN2C2=C(C(=O)NN=C2)C(F)(F)F)C1
C26H29F6N7O3
null
null
4-(trifluoromethyl)-5-[2-({3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.0²,⁷]pentadeca-2,4,6-triene-13-carbonyl]pyrrolidin-1-yl}methyl)azetidin-1-yl]-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C29H25ClF2N4O4/c1-36-15-23-21(26(36)38)12-17(14-33-23)20-11-16(13-22-24(20)28(27(39)35-22)9-3-2-4-10-28)25(37)34-18-5-7-19(8-6-18)40-29(30,31)32/h5-8,11-14H,2-4,9-10,15H2,1H3,(H,34,37)(H,35,39)
BVDVAEFCFRNGCB-UHFFFAOYSA-N
CN1CC2=C(C1=O)C=C(C=N2)C3=C4C(=CC(=C3)C(=O)NC5=CC=C(C=C5)OC(F)(F)Cl)NC(=O)C46CCCCC6
C29H25ClF2N4O4
CN1CC2=C(C1=O)C=C(C=N2)C3=C4C(=CC(=C3)C(=O)NC5=CC=C(C=C5)OC(F)(F)Cl)NC(=O)C46CCCCC6
N-[4-[chloro(difluoro)methoxy]phenyl]-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-2-oxospiro[1H-indole-3,1'-cyclohexane]-6-carboxamide
N-[4-(chlorodifluoromethoxy)phenyl]-4'-{6-methyl-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}-2'-oxo-1',2'-dihydrospiro[cyclohexane-1,3'-indole]-6'-carboxamide
null
null
null
InChI=1S/C15H21NO8/c1-8(18)24-12-5-3-2-4-9(12)15(23)16-6-10(19)13(21)14(22)11(20)7-17/h2-5,10-11,13-14,17,19-22H,6-7H2,1H3,(H,16,23)/t10-,11-,13-,14-/m1/s1
BVECRHJFCOZUAJ-HBJVGIJOSA-N
CC(=O)OC1=C(C=CC=C1)C(=O)NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
C15H21NO8
CC(=O)OC1=C(C=CC=C1)C(=O)NCC(O)C(O)C(O)C(O)CO
null
2-{[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl}phenyl acetate
null
null
null
InChI=1S/C44H69N11O11S/c1-21(2)15-30(52-37(58)24(7)45)39(60)48-19-35(57)50-31(17-26-18-47-28-12-10-9-11-27(26)28)41(62)55-36(23(5)6)43(64)54-33(20-67)42(63)49-25(8)38(59)51-29(13-14-34(46)56)40(61)53-32(44(65)66)16-22(3)4/h9-12,18,21-25,29-33,36,47,67H,13-17,19-20,45H2,1-8H3,(H2,46,56)(H,48,60)(H,49,63)(H,50,57)(H,51,5...
BVEDAVBRSOETGL-NUAHXRMHSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(C)C)C(O)=O
C44H69N11O11S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-aminopropanamido]-4-methylpentanamido]acetamido}-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]-3-sulfanylpropanamido]propanamido]-4-carbamoylbutanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C23H19F5N4O3S/c1-12-5-4-6-16(32-22(33)31(3)29-30-32)15(12)10-34-17-8-7-14(9-13(17)2)20-19(23(26,27)28)18(11-36-20)35-21(24)25/h4-9,11,21H,10H2,1-3H3
BVEGYFBSECKILI-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=C2)C2=C(C(OC(F)F)=CS2)C(F)(F)F)C(C)=CC=C1
C23H19F5N4O3S
null
null
1-[2-({4-[4-(difluoromethoxy)-3-(trifluoromethyl)thiophen-2-yl]-2-methylphenoxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H32N2O2/c1-18(2,3)22-17(21)12-10-8-6-4-5-7-9-11-14-20-15-13-19-16-20/h13,15-16H,4-12,14H2,1-3H3
BVEHMPZICNDCKU-UHFFFAOYSA-N
CC(C)(C)OC(=O)CCCCCCCCCCN1C=CN=C1
C18H32N2O2
CC(C)(C)OC(=O)CCCCCCCCCCN1C=CN=C1
null
tert-butyl 11-(1H-imidazol-1-yl)undecanoate
null
null
null
InChI=1S/C21H21ClN8O4/c1-12-6-5-7-16(29-21(32)28(3)26-27-29)14(12)11-34-19-10-17(22)30(25-19)18-9-8-15(23-13(2)31)20(24-18)33-4/h5-10H,11H2,1-4H3,(H,23,31)
BVEHXZIWEOAGLQ-UHFFFAOYSA-N
COC1=NC(=CC=C1NC(C)=O)N1N=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C1Cl
C21H21ClN8O4
null
null
N-[6-(5-chloro-3-{[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1H-pyrazol-1-yl)-2-methoxypyridin-3-yl]acetamide
null
null
null
InChI=1S/C38H41IN2O7S2/c1-26-14-19-30(20-15-26)49(44,45)41(50(46,47)31-21-16-27(2)17-22-31)39(28-12-10-9-11-13-28)33-25-40(35(42)37(3,4)5)34-23-18-29(24-32(33)34)48-36(43)38(6,7)8/h9-25H,1-8H3
BVEIAPUYGCMQTB-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N([I](C1=CN(C(=O)C(C)(C)C)C2=CC=C(OC(=O)C(C)(C)C)C=C12)C1=CC=CC=C1)[S](=O)(=O)C1=CC=C(C)C=C1
C38H41IN2O7S2
null
null
1-(2,2-dimethylpropanoyl)-3-{[N-(4-methylbenzenesulfonyl)4-methylbenzenesulfonamido](phenyl)-λ³-iodanyl}-1H-indol-5-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C21H19N7O2S2/c1-12-9-24-11-28(12)16-7-6-15(10-25-16)26-20(29)18-17(27-21(31-18)32(2)30)13-4-3-5-14(8-13)19(22)23/h3-11H,1-2H3,(H3,22,23)(H,26,29)
BVEIUOHIENCOBS-UHFFFAOYSA-N
CC1=CN=CN1C1=NC=C(NC(=O)C2=C(N=C(S2)[S](C)=O)C2=CC(=CC=C2)C(N)=N)C=C1
C21H19N7O2S2
null
null
4-(3-carbamimidoylphenyl)-2-methanesulfinyl-N-[6-(5-methyl-1H-imidazol-1-yl)pyridin-3-yl]-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C22H30N4O4/c1-15(2)19(20(27)25-29)26-12-9-22(3,21(26)28)8-7-16-5-4-6-17(13-16)30-14-18-23-10-11-24-18/h4-6,10-11,13,15,19,29H,7-9,12,14H2,1-3H3,(H,23,24)(H,25,27)/t19-,22?/m1/s1
BVEJZPGAJKQTEW-LCQOSCCDSA-N
CC(C)[C@@H](N1CCC(C)(CCC2=CC(OCC3=NC=CN3)=CC=C2)C1=O)C(=O)NO
C22H30N4O4
CC(C)C(N1CCC(C)(CCC2=CC(OCC3=NC=CN3)=CC=C2)C1=O)C(=O)NO
null
(2R)-N-hydroxy-2-[3-(2-{3-[(1H-imidazol-2-yl)methoxy]phenyl}ethyl)-3-methyl-2-oxopyrrolidin-1-yl]-3-methylbutanamide
null
null
null
InChI=1S/C18H16FN3O3/c1-2-25-17(23)11-16(18(24)12-7-9-13(19)10-8-12)22-15-6-4-3-5-14(15)20-21-22/h3-10,16H,2,11H2,1H3
BVEKVRHVLCXYCW-UHFFFAOYSA-N
CCOC(=O)CC(N1N=NC2=CC=CC=C12)C(=O)C1=CC=C(F)C=C1
C18H16FN3O3
CCOC(=O)CC(N1N=NC2=CC=CC=C12)C(=O)C1=CC=C(F)C=C1
null
ethyl 3-(1H-1,2,3-benzotriazol-1-yl)-4-(4-fluorophenyl)-4-oxobutanoate
null
null
null
InChI=1S/C18H9F6N7OS/c19-17(20,21)12-2-4-31(30-12)13-9(6-25)5-10(29-11(13)7-26)1-3-27-16(32)14-15(18(22,23)24)28-8-33-14/h2,4-5,8H,1,3H2,(H,27,32)
BVENLSUIGYFPIP-UHFFFAOYSA-N
FC(F)(F)C1=NN(C=C1)C1=C(N=C(CCNC(=O)C2=C(N=CS2)C(F)(F)F)C=C1C#N)C#N
C18H9F6N7OS
null
null
N-(2-{4,6-dicyano-5-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyridin-2-yl}ethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C24H19NO9/c25-14(6-11-4-2-1-3-5-11)24(32)34-23-21(31)19-15(27)9-13(26)10-18(19)33-22(23)12-7-16(28)20(30)17(29)8-12/h1-5,7-10,14,26-30H,6,25H2/t14-/m0/s1
BVEPXTAMNAPZSD-AWEZNQCLSA-N
N[C@@H](CC1=CC=CC=C1)C(=O)OC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C(O)=C1
C24H19NO9
NC(CC1=CC=CC=C1)C(=O)OC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C(O)=C1
null
5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl (2S)-2-amino-3-phenylpropanoate
null
null
null
InChI=1S/C52H35N3/c1-5-18-38(19-6-1)49-53-50(39-20-7-2-8-21-39)55-51(54-49)46-28-14-13-26-42(46)36-32-34-37(35-33-36)43-29-17-30-45-44-27-15-16-31-47(44)52(48(43)45,40-22-9-3-10-23-40)41-24-11-4-12-25-41/h1-35H
BVEQIVMNAJBBGJ-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=C(C=CC=C1)C1=CC=C(C=C1)C1=C2C(=CC=C1)C1=CC=CC=C1C2(C1=CC=CC=C1)C1=CC=CC=C1
C52H35N3
null
null
2-[4'-(9,9-diphenyl-9H-fluoren-1-yl)-[1,1'-biphenyl]-2-yl]-4,6-diphenyl-1,3,5-triazine
null
null
null
InChI=1S/C16H9BrO3/c17-11-7-5-10(6-8-11)9-13-15(18)12-3-1-2-4-14(12)20-16(13)19/h1-9H
BVEQWDUXVLZYGR-UHFFFAOYSA-N
BrC1=CC=C(C=C2C(=O)OC3=CC=CC=C3C2=O)C=C1
C16H9BrO3
null
null
3-[(4-bromophenyl)methylidene]-3,4-dihydro-2H-1-benzopyran-2,4-dione
null
null
null
InChI=1S/C14H9BrF2N6O2/c1-24-9-6-19-13(23-22-9)10-11(8(12(16)17)2-3-18-10)25-14-20-4-7(15)5-21-14/h2-6,12H,1H3
BVERPEVSCLUBJP-UHFFFAOYSA-N
COC1=NN=C(N=C1)C1=C(OC2=NC=C(Br)C=N2)C(=CC=N1)C(F)F
C14H9BrF2N6O2
COC1=NN=C(N=C1)C1=C(OC2=NC=C(Br)C=N2)C(=CC=N1)C(F)F
null
3-{3-[(5-bromopyrimidin-2-yl)oxy]-4-(difluoromethyl)pyridin-2-yl}-6-methoxy-1,2,4-triazine
null
null
null
InChI=1S/C30H32FN3O7/c1-34(2)24-19-12-16-11-18-17(15-5-3-14(4-6-15)13-33-10-9-31)7-8-20(35)22(18)25(36)21(16)27(38)30(19,41)28(39)23(26(24)37)29(32)40/h3-8,16,19,24,33,35,37-38,41H,9-13H2,1-2H3,(H2,32,40)/t16-,19-,24-,30-/m0/s1
BVEXPTYZOYXYTR-CKDQAYLISA-N
[H][C@@]12CC3=C(C=CC(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)C1=CC=C(CNCCF)C=C1
C30H32FN3O7
[H]C12CC3=C(C=CC(O)=C3C(=O)C1=C(O)C1(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C1([H])C2)C1=CC=C(CNCCF)C=C1
null
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(4-{[(2-fluoroethyl)amino]methyl}phenyl)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
null
{"us":2}
null
InChI=1S/C26H21F5N4O3S/c1-5-7-16-8-6-9-20(35-25(36)34(4)32-33-35)19(16)13-37-21-11-10-17(12-18(21)23(27)28)22-14(2)15(3)39-24(22)38-26(29,30)31/h6,8-12,23H,13H2,1-4H3
BVFABVGAHNLTRK-UHFFFAOYSA-N
CC#CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1=C(OC(F)(F)F)SC(C)=C1C)C(F)F
C26H21F5N4O3S
null
null
1-(2-{[2-(difluoromethyl)-4-[4,5-dimethyl-2-(trifluoromethoxy)thiophen-3-yl]phenoxy]methyl}-3-(prop-1-yn-1-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H24F3N5O3S2/c1-6-36-19-9-7-8-17(32-23(33)31(4)29-30-32)16(19)12-35-18-11-13(2)15(10-14(18)3)20-21(34-5)37-22(28-20)24(25,26)27/h7-11H,6,12H2,1-5H3
BVFAKQUJRXZQEO-UHFFFAOYSA-N
CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC(C)=C(C=C1C)C1=C(OC)SC(=N1)C(F)(F)F
C24H24F3N5O3S2
null
null
1-[3-(ethylsulfanyl)-2-({4-[5-methoxy-2-(trifluoromethyl)-1,3-thiazol-4-yl]-2,5-dimethylphenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H28O/c1-2-3-16-24-18-19-14-15-22(17-19)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,19H,2-3,14-18H2,1H3
BVFDAKAZEJTPGT-UHFFFAOYSA-N
CCCCOCC1CCC(C1)=C(C1=CC=CC=C1)C1=CC=CC=C1
C23H28O
null
null
{[3-(butoxymethyl)cyclopentylidene](phenyl)methyl}benzene
null
null
null
InChI=1S/C20H12F3N9O3S/c1-30-19(33)32(29-28-30)15-4-2-3-12(8-24)14(15)11-35-17-5-6-31(27-17)16-7-18(26-10-13(16)9-25)36(34)20(21,22)23/h2-7,10H,11H2,1H3
BVFPGTOHKCEVKA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=CC(=NC=C2C#N)[S](=O)C(F)(F)F)C(=CC=C1)C#N
C20H12F3N9O3S
null
null
4-(3-{[2-cyano-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1H-pyrazol-1-yl)-6-trifluoromethanesulfinylpyridine-3-carbonitrile
null
null
null
InChI=1S/C19H17ClFNO2/c1-24-18(23)4-2-3-15-16-11-13(20)7-10-17(16)22-19(15)12-5-8-14(21)9-6-12/h5-11,22H,2-4H2,1H3
BVFSCFTYTIATON-UHFFFAOYSA-N
COC(=O)CCCC1=C(NC2=C1C=C(C=C2)Cl)C3=CC=C(C=C3)F
C19H17ClFNO2
COC(=O)CCCC1=C(NC2=C1C=C(C=C2)Cl)C3=CC=C(C=C3)F
methyl 4-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoate
methyl 4-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoate
{"alternativeParents":["CHEMONTID:0002334","CHEMONTID:0004196","CHEMONTID:0003417","CHEMONTID:0001100","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0001137","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003940","CHEMONTID:0001516","CHEMONTID:000151...
{"us":1}
null
InChI=1S/C26H39N3O8/c1-2-3-4-5-6-7-8-9-10-11-22(30)28-19(24(32)33)12-13-23(31)29-21(26(36)37)17-18-14-15-27-20(16-18)25(34)35/h14-16,19,21H,2-13,17H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)(H,36,37)/t19-,21?/m1/s1
BVFSFXNGLDLIQM-YMBRHYMPSA-N
CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NC(CC1=CC=NC(=C1)C(O)=O)C(O)=O)C(O)=O
C26H39N3O8
CCCCCCCCCCCC(=O)NC(CCC(=O)NC(CC1=CC=NC(=C1)C(O)=O)C(O)=O)C(O)=O
null
4-{2-carboxy-2-[(4R)-4-carboxy-4-dodecanamidobutanamido]ethyl}pyridine-2-carboxylic acid
null
null
null
InChI=1S/C17H11BrCl2FN7O2/c1-26-17(29)28(25-24-26)14-4-2-3-11(19)10(14)8-30-16-13(21)7-27(23-16)9-5-12(20)15(18)22-6-9/h2-7H,8H2,1H3
BVFWBDNEDVDNMF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2F)C2=CN=C(Br)C(Cl)=C2)C(Cl)=CC=C1
C17H11BrCl2FN7O2
null
null
1-[2-({[1-(6-bromo-5-chloropyridin-3-yl)-4-fluoro-1H-pyrazol-3-yl]oxy}methyl)-3-chlorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C109H161N29O37S3/c1-11-49(4)83(104(170)129-72(43-141)95(161)122-65(30-31-79(111)146)90(156)121-64(19-14-32-114-109(112)113)89(155)125-68(37-58-40-115-63-18-13-12-17-61(58)63)93(159)134-82(48(2)3)103(169)133-75(46-177)99(165)126-69(108(174)175)39-81(149)150)135-100(166)76(47-178)132-92(158)67(36-57-24-28-60(145...
BVFWRGKTIRVWIS-YVCYHRHKSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N...
C109H161N29O37S3
null
null
(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-3-sulfanylpropanamido]propanoyl]pyrrolidin-2-yl]f...
null
null
null
InChI=1S/C22H21N5/c1-15(18-3-2-10-24-14-18)22(27-26-20-7-8-20)21-9-5-16(13-25-21)4-6-17-11-19(17)12-23/h2-3,5,9-10,13-15,17,19-20,26H,7-8,11H2,1H3
BVFYLJPHJMJHQY-UHFFFAOYSA-N
CC(C(=NNC1CC1)C1=CC=C(C=N1)C#CC1CC1C#N)C1=CN=CC=C1
C22H21N5
null
null
2-(2-{6-[1-(2-cyclopropylhydrazin-1-ylidene)-2-(pyridin-3-yl)propyl]pyridin-3-yl}ethynyl)cyclopropane-1-carbonitrile
null
null
null
InChI=1S/C17H16F6N4O/c1-7(11-4-8-2-3-9(18)5-12(8)28-11)25-16-26-10(6-17(21,22)23)13(14(19)20)15(24)27-16/h2-3,5,7,11,14H,4,6H2,1H3,(H3,24,25,26,27)
BVFZFZCPPREKQL-UHFFFAOYSA-N
CC(NC1=NC(N)=C(C(F)F)C(CC(F)(F)F)=N1)C1CC2=CC=C(F)C=C2O1
C17H16F6N4O
CC(NC1=NC(N)=C(C(F)F)C(CC(F)(F)F)=N1)C1CC2=CC=C(F)C=C2O1
null
5-(difluoromethyl)-N2-[1-(6-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethyl]-6-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
null
null
null
InChI=1S/C29H34F2N6O2/c1-19-14-37(9-8-29(19,30)31)15-20-10-24(21-6-7-21)34-25(11-20)27(38)33-23-5-3-4-22(12-23)28(16-39-17-28)13-26-35-32-18-36(26)2/h3-5,10-12,18-19,21H,6-9,13-17H2,1-2H3,(H,33,38)/t19-/m1/s1
BVFZUAYLPACQET-LJQANCHMSA-N
C[C@@H]1CN(CCC1(F)F)CC2=CC(=NC(=C2)C(=O)NC3=CC=CC(=C3)C4(COC4)CC5=NN=CN5C)C6CC6
C29H34F2N6O2
CC1CN(CCC1(F)F)CC2=CC(=NC(=C2)C(=O)NC3=CC=CC(=C3)C4(COC4)CC5=NN=CN5C)C6CC6
6-cyclopropyl-4-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide
6-cyclopropyl-4-{[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl}-N-(3-{3-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl}phenyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C51H37NO2P2S2/c1-28-19-29(2)23-35(22-28)52-38-15-10-14-37-36-13-8-11-33-12-9-17-41(49(33)36)56(54,50(37)38)42-27-45-43(26-39(42)52)55(53)40-16-6-7-18-44(40)57-46-24-34(25-47(58-45)51(46)55)48-31(4)20-30(3)21-32(48)5/h6-27H,1-5H3
BVGASVGHTCUQLH-UHFFFAOYSA-N
CC1=CC(C)=C(C(C)=C1)C1=CC2=C3C(SC4=C(C=C5N(C6=CC(C)=CC(C)=C6)C6=C7C(=CC=C6)C6=CC=CC8=C6C(=CC=C8)[P]7(=O)C5=C4)[P]3(=O)C3=CC=CC=C3S2)=C1
C51H37NO2P2S2
null
null
22-(3,5-dimethylphenyl)-8-(2,4,6-trimethylphenyl)-5,11-dithia-22-aza-1λ⁵,18λ⁵-diphosphadecacyclo[21.13.1.1⁶,¹⁰.1²⁸,³².0²,²¹.0⁴,¹⁹.0¹²,¹⁷.0²⁷,³⁷.0¹⁸,³⁹.0³⁶,³⁸]nonatriaconta-2,4(19),6,8,10(39),12,14,16,20,23(37),24,26,28,30,32(38),33,35-heptadecaene-1,18-dione
null
null
null
InChI=1S/C28H39ClN4O6S2/c1-4-21-23(33-14-6-8-19(17-33)32(2)3)10-5-11-25(21)41(36,37)31-22(28(35)39-18-20-9-7-15-38-20)16-30-27(34)24-12-13-26(29)40-24/h5,10-13,19-20,22,31H,4,6-9,14-18H2,1-3H3,(H,30,34)/t19-,20-,22-/m0/s1
BVGCFZVKRZPHPZ-ONTIZHBOSA-N
CCC1=C(C=CC=C1[S](=O)(=O)N[C@@H](CNC(=O)C1=CC=C(Cl)S1)C(=O)OC[C@@H]1CCCO1)N1CCC[C@@H](C1)N(C)C
C28H39ClN4O6S2
CCC1=C(C=CC=C1S(=O)(=O)NC(CNC(=O)C1=CC=C(Cl)S1)C(=O)OCC1CCCO1)N1CCCC(C1)N(C)C
null
[(2S)-oxolan-2-yl]methyl (2S)-3-[(5-chlorothiophen-2-yl)formamido]-2-{3-[(3S)-3-(dimethylamino)piperidin-1-yl]-2-ethylbenzenesulfonamido}propanoate
null
null
null
InChI=1S/C16H21BrClNO3/c1-16(2,3)22-15(20)19-8-6-12(7-9-19)21-14-5-4-11(18)10-13(14)17/h4-5,10,12H,6-9H2,1-3H3
BVGCQQRZBGBUOJ-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC(CC1)OC2=C(C=C(C=C2)Cl)Br
C16H21BrClNO3
CC(C)(C)OC(=O)N1CCC(CC1)OC2=C(C=C(C=C2)Cl)Br
tert-butyl 4-(2-bromo-4-chlorophenoxy)piperidine-1-carboxylate
tert-butyl 4-(2-bromo-4-chlorophenoxy)piperidine-1-carboxylate
null
null
null
InChI=1S/C18H21BrFN3O4S/c1-4-27-16(24)14-8-26-6-5-22(14)17(25)18(2,3)23-7-12(19)15(21-23)11-9-28-10-13(11)20/h7,9-10,14H,4-6,8H2,1-3H3
BVGGGUVAHICHBA-UHFFFAOYSA-N
CCOC(=O)C1COCCN1C(=O)C(C)(C)N1C=C(Br)C(=N1)C1=CSC=C1F
C18H21BrFN3O4S
null
null
ethyl 4-{2-[4-bromo-3-(4-fluorothiophen-3-yl)-1H-pyrazol-1-yl]-2-methylpropanoyl}morpholine-3-carboxylate
null
null
null
InChI=1S/C22H19BrN2O3/c1-13-14-7-3-5-9-16(14)18(17-10-6-4-8-15(13)17)19-20(26)21(23)24-25(22(19)27)11-12-28-2/h3-10,26H,11-12H2,1-2H3
BVGGPKMDWWNBED-UHFFFAOYSA-N
COCCN1N=C(Br)C(O)=C(C1=O)C1=C2C=CC=CC2=C(C)C2=C1C=CC=C2
C22H19BrN2O3
null
null
6-bromo-5-hydroxy-2-(2-methoxyethyl)-4-(10-methylanthracen-9-yl)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C8H12N2O4S2.2Na/c1-15(11,12)9-7-3-5-8(6-4-7)10-16(2,13)14;;/h3-6,9-10H,1-2H3;;
BVGJRUOMSGCOTC-UHFFFAOYSA-N
[Na].[Na].C[S](=O)(=O)NC1=CC=C(N[S](C)(=O)=O)C=C1
C8H12N2Na2O4S2
null
null
N-(4-methanesulfonamidophenyl)methanesulfonamide disodium
null
null
null
InChI=1S/C26H35N7O6S2/c1-5-6-15-31(2)18-25(34)32(3)21-13-11-19(12-14-21)29-26(35)23-16-20(17-28-40(4,36)37)30-33(23)22-9-7-8-10-24(22)41(27,38)39/h7-14,16,28H,5-6,15,17-18H2,1-4H3,(H,29,35)(H2,27,38,39)
BVGKAEPMUQWDGB-UHFFFAOYSA-N
CCCCN(C)CC(=O)N(C)C1=CC=C(NC(=O)C2=CC(CN[S](C)(=O)=O)=NN2C2=C(C=CC=C2)[S](N)(=O)=O)C=C1
C26H35N7O6S2
null
null
N-(4-{2-[butyl(methyl)amino]-N-methylacetamido}phenyl)-3-(methanesulfonamidomethyl)-1-(2-sulfamoylphenyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C13H12ClNO4/c1-7-15-10(13(16)19-7)4-8-5-11(17-2)12(18-3)6-9(8)14/h4-6H,1-3H3/b10-4-
BVGLCHNSZAGMLN-WMZJFQQLSA-N
CC1=N/C(=C\C2=CC(=C(C=C2Cl)OC)OC)/C(=O)O1
C13H12ClNO4
CC1=NC(=CC2=CC(=C(C=C2Cl)OC)OC)C(=O)O1
(4Z)-4-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
(4Z)-4-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-methyl-4,5-dihydro-1,3-oxazol-5-one
null
null
null
InChI=1S/3C11H9NO3.2H2O.Tb/c3*13-10-5-6-12(7-11(14)15)9-4-2-1-3-8(9)10;;;/h3*1-6H,7H2,(H,14,15);2*1H2;/q;;;;;+3/p-3
BVGMRFILRIBKOF-UHFFFAOYSA-K
O.[O-]C(=O)CN1C=CC(=[O][Tb+3]2([O-]C(=O)CN3C=CC(=O)C4=CC=CC=C34)[O-]C(CN3C=CC(=O)C4=CC=CC=C34)=[O]2)C2=CC=CC=C12 |c:5,15,21,31,37,42,47,t:19,23,35,39,45,49,(9.29,,;18.58,14.53,;17.24,13.76,;17.24,12.22,;15.91,14.53,;14.57,13.76,;14.57,12.22,;13.24,11.45,;11.91,12.22,;10.57,11.45,;9.24,10.68,;8.47,12.02,;6.93,12.02,;6.1...
C33H28N3O11Tb
null
null
2-{[1-(carboxylatomethyl)-1,4-dihydroquinolin-4-ylidene]hydroxy}-O-[2-(4-oxo-1,4-dihydroquinolin-1-yl)acetyl]-4-[(4-oxo-1,4-dihydroquinolin-1-yl)methyl]-1λ³-oxa-3λ³-oxa-2-terbacyclobut-3-ene-2,2,2-tris(ylium)-1-id-2-olate dihydrate
null
null
null
InChI=1S/C18H27BN2O4S/c1-13-6-8-15(9-7-13)26(22,23)21-16-12-14(10-11-20-16)19-24-17(2,3)18(4,5)25-19/h6-9,14H,10-12H2,1-5H3,(H,20,21)
BVGMRXYYNYMTAJ-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)NC1=NCCC(C1)B1OC(C)(C)C(C)(C)O1
C18H27BN2O4S
null
null
4-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6-tetrahydropyridin-2-yl]benzene-1-sulfonamide
null
null
null
InChI=1S/C24H28N4O4S/c1-26(2)24-17-22(28(25-24)20-10-12-21(32-3)13-11-20)23(29)16-18-6-8-19(9-7-18)27-14-4-5-15-33(27,30)31/h6-13,17H,4-5,14-16H2,1-3H3
BVGQYIANMIDREQ-UHFFFAOYSA-N
COC1=CC=C(C=C1)N1N=C(C=C1C(=O)CC1=CC=C(C=C1)N1CCCC[S]1(=O)=O)N(C)C
C24H28N4O4S
COC1=CC=C(C=C1)N1N=C(C=C1C(=O)CC1=CC=C(C=C1)N1CCCCS1(=O)=O)N(C)C
null
2-(4-{2-[3-(dimethylamino)-1-(4-methoxyphenyl)-1H-pyrazol-5-yl]-2-oxoethyl}phenyl)-1λ⁶,2-thiazinane-1,1-dione
null
null
null
InChI=1S/C17H18FN3S2/c1-11-10-23-16(19-11)17(2,3)21-9-14(22-4)15(20-21)12-7-5-6-8-13(12)18/h5-10H,1-4H3
BVGRUDZAEOKHGQ-UHFFFAOYSA-N
CSC1=CN(N=C1C1=C(F)C=CC=C1)C(C)(C)C1=NC(C)=CS1
C17H18FN3S2
null
null
2-{2-[3-(2-fluorophenyl)-4-(methylsulfanyl)-1H-pyrazol-1-yl]propan-2-yl}-4-methyl-1,3-thiazole
null
null
null
InChI=1S/C19H20N2O2S/c1-15-10-12-18(13-11-15)24(22,23)21-20-19-9-5-8-17(19)14-16-6-3-2-4-7-16/h2-4,6-7,10-14,21H,5,8-9H2,1H3/b17-14+,20-19?
BVGUGWZTBMBSPV-HLTUOKJWSA-N
CC1=CC=C(C=C1)[S](=O)(=O)NN=C1CCC\C1=C/C1=CC=CC=C1
C19H20N2O2S
null
null
4-methyl-N'-[(2E)-2-(phenylmethylidene)cyclopentylidene]benzene-1-sulfonohydrazide
null
null
null
InChI=1S/C14H12IN3O4/c1-18-14(19)10(12(13(15)17-18)22-7-20-2)8-6-21-9-4-3-5-16-11(8)9/h3-6H,7H2,1-2H3
BVGUXXNKIPROQT-UHFFFAOYSA-N
COCOC1=C(C2=COC3=CC=CN=C23)C(=O)N(C)N=C1I
C14H12IN3O4
null
null
4-{furo[3,2-b]pyridin-3-yl}-6-iodo-5-(methoxymethoxy)-2-methyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C7H8N4O2S/c1-10-5(9)4(14-3-8)6(12)11(2)7(10)13/h4,9H,1-2H3
BVGVQAIGKZGJIA-UHFFFAOYSA-N
CN1C(=N)C(C(=O)N(C1=O)C)SC#N
C7H8N4O2S
CN1C(=N)C(C(=O)N(C1=O)C)SC#N
(4-imino-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-yl) thiocyanate
[(4-imino-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-yl)sulfanyl]formonitrile
null
null
null
InChI=1S/C26H18F6N6O3S/c1-3-42(40,41)24-21(17-12-35-22(37(2)23(17)39)19-10-15(8-9-33-19)25(27,28)29)36-20-7-4-14(13-38(20)24)18-6-5-16(11-34-18)26(30,31)32/h4-13H,3H2,1-2H3
BVHBGUWSCBFREB-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1=CC=C(C=N1)C(F)(F)F)C1=CN=C(N(C)C1=O)C1=CC(=CC=N1)C(F)(F)F
C26H18F6N6O3S
CCS(=O)(=O)C1=C(N=C2C=CC(=CN12)C1=CC=C(C=N1)C(F)(F)F)C1=CN=C(N(C)C1=O)C1=CC(=CC=N1)C(F)(F)F
null
5-[3-(ethanesulfonyl)-6-[5-(trifluoromethyl)pyridin-2-yl]imidazo[1,2-a]pyridin-2-yl]-3-methyl-2-[4-(trifluoromethyl)pyridin-2-yl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C19H20N2O3/c1-22-15-3-4-17-16(9-15)14(11-21-17)6-7-20-10-13-2-5-18-19(8-13)24-12-23-18/h2-5,8-9,11,20-21H,6-7,10,12H2,1H3
BVHKLVXWFFSCBT-UHFFFAOYSA-N
COC1=CC=C2NC=C(CCNCC3=CC=C4OCOC4=C3)C2=C1
C19H20N2O3
COC1=CC2=C(C=C1)NC=C2CCNCC3=CC4=C(C=C3)OCO4
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methoxy-1H-indol-3-yl)ethanamine
[(2H-1,3-benzodioxol-5-yl)methyl][2-(5-methoxy-1H-indol-3-yl)ethyl]amine
{"alternativeParents":["CHEMONTID:0004196","CHEMONTID:0000296","CHEMONTID:0000138","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000183","...
null
null
InChI=1S/C22H17F3N2O3/c23-22(24,25)18-12-7-13-19(14-18)26-21(29)27(15-16-8-3-1-4-9-16)30-20(28)17-10-5-2-6-11-17/h1-14H,15H2,(H,26,29)
BVHLXZNHELTGPS-UHFFFAOYSA-N
FC(F)(F)C1=CC=CC(NC(=O)N(CC2=CC=CC=C2)OC(=O)C2=CC=CC=C2)=C1
C22H17F3N2O3
null
null
benzyl({[3-(trifluoromethyl)phenyl]carbamoyl})amino benzoate
null
null
null
InChI=1S/C22H19F5N6O3S2/c1-3-9-35-15-7-8-17(22(25,26)27)29-18(15)13-11-37-20(28-13)36-10-12-14(33-21(34)32(2)30-31-33)5-4-6-16(12)38-19(23)24/h4-8,11,19H,3,9-10H2,1-2H3
BVHLZPPDHFTRAK-UHFFFAOYSA-N
CCCOC1=C(N=C(C=C1)C(F)(F)F)C1=CSC(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)=N1
C22H19F5N6O3S2
CCCOC1=C(N=C(C=C1)C(F)(F)F)C1=CSC(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)=N1
null
1-{3-[(difluoromethyl)sulfanyl]-2-[({4-[3-propoxy-6-(trifluoromethyl)pyridin-2-yl]-1,3-thiazol-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H8N2O6S/c15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h1-8H/i1D,2D,3D,4D,5D,6D,7D,8D
BVHNGWRPAFKGFP-PGRXLJNUSA-N
[2H]C1=C([2H])C(=C([2H])C([2H])=C1[N](=O)=O)[S](=O)(=O)C1=C([2H])C([2H])=C(C([2H])=C1[2H])[N](=O)=O
C12H8N2O6S
null
null
1-nitro-4-[4-nitro(2,3,5,6-²H₄)benzenesulfonyl](²H₄)benzene
null
null
null
InChI=1S/C19H17BrF2N2O2/c1-10-13(20)7-6-12(17(10)22)11-8-9-23-18(25)16(11)19(26)24-15-5-3-2-4-14(15)21/h2-7,11,16H,8-9H2,1H3,(H,23,25)(H,24,26)
BVHNJKYNJJHFCI-UHFFFAOYSA-N
CC1=C(Br)C=CC(C2CCNC(=O)C2C(=O)NC2=C(F)C=CC=C2)=C1F
C19H17BrF2N2O2
null
null
4-(4-bromo-2-fluoro-3-methylphenyl)-N-(2-fluorophenyl)-2-oxopiperidine-3-carboxamide
null
null
null
InChI=1S/C17H12ClF6N5O2/c18-8-4-29(15(23)24)28-12(8)13(30)26-5-1-7(11(20)9(19)2-5)17(14(21)22)6-3-10(6)31-16(25)27-17/h1-2,4,6,10,14-15H,3H2,(H2,25,27)(H,26,30)/t6-,10+,17-/m0/s1
BVHNKBRBVUXFFK-IGCJTQIZSA-N
C1[C@H]2[C@@H]1OC(=N[C@@]2(C3=C(C(=CC(=C3)NC(=O)C4=NN(C=C4Cl)C(F)F)F)F)C(F)F)N
C17H12ClF6N5O2
NC1=N[C@@](c2cc(NC(=O)c3nn(C(F)F)cc3Cl)cc(F)c2F)(C(F)F)[C@H]2C[C@H]2O1
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
N-{3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl}-4-chloro-1-(difluoromethyl)-1H-pyrazole-3-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004207","CHEMONTID:0004817","CHEMONTID:0001340","CHEMONTID:0001100","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0003888","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001231","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:000...
{"us":4}
null
InChI=1S/C35H37N7O3S3/c1-48(44,45)38-20-31-39-32(23-8-4-9-24(18-23)34-40-41-35(36)47-34)33(46-31)30(43)17-22-15-16-29(37-19-22)28-14-3-2-7-25(28)21-42(26-10-5-11-26)27-12-6-13-27/h2-4,7-9,14-16,18-19,26-27,38H,5-6,10-13,17,20-21H2,1H3,(H2,36,41)
BVHPLLNTINJRFL-UHFFFAOYSA-N
C[S](=O)(=O)NCC1=NC(=C(S1)C(=O)CC1=CN=C(C=C1)C1=C(CN(C2CCC2)C2CCC2)C=CC=C1)C1=CC(=CC=C1)C1=NN=C(N)S1
C35H37N7O3S3
null
null
N-({4-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-5-[2-(6-{2-[(dicyclobutylamino)methyl]phenyl}pyridin-3-yl)acetyl]-1,3-thiazol-2-yl}methyl)methanesulfonamide
null
null
null
InChI=1S/C61H39N5O/c1-5-16-40(17-6-1)41-28-30-43(31-29-41)55-39-54(42-18-7-2-8-19-42)62-60(63-55)49-32-34-50(52(38-49)47-33-35-57-53(37-47)51-26-13-14-27-56(51)67-57)46-24-15-25-48(36-46)61-65-58(44-20-9-3-10-21-44)64-59(66-61)45-22-11-4-12-23-45/h1-39H
BVHSGUBXGCKMSU-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC(=CC=C12)C1=C(C=CC(=C1)C1=NC(=CC(=N1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC(=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
C61H39N5O
O1C2=CC=CC=C2C2=CC(=CC=C12)C1=C(C=CC(=C1)C1=NC(=CC(=N1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC(=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
null
2-[4'-(4-{[1,1'-biphenyl]-4-yl}-6-phenylpyrimidin-2-yl)-2'-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-[1,1'-biphenyl]-3-yl]-4,6-diphenyl-1,3,5-triazine
null
null
null
InChI=1S/C17H12N3O.2C14H14N.Ir/c1-10-16-15(20-11(2)19-10)13-7-5-6-12(17(13)21-16)14-8-3-4-9-18-14;2*1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h3-5,7-9H,1-2H3;2*4-6,8-9H,1-3H3;/q3*-1;+3/i1D3,2D3;2*1D3,2D3,3D3;
BVHVLNKVAHQTDL-VJRDRTSWSA-N
[2H]C([2H])([2H])C1=CC=C2C3=CC(=C(C=[N]3[Ir+3]34([C-]5=CC=C6C(OC7=C(N=C(N=C67)C([2H])([2H])[2H])C([2H])([2H])[2H])=C5C5=CC=CC=[N]35)([C-]2=C1)[C-]1=CC(=CC=C1C1=CC(=C(C=[N]41)C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H] |c:10,12,18,24,37,42,49,54,56,61,t:4,6,8,16,22,26,40,44,...
C45H40IrN5O
null
null
null
null
null
null
InChI=1S/C31H25F3IN5O3/c1-19-9-11-21(12-10-19)29(36-43-17-20-5-3-6-23(15-20)30(33)34)22-13-14-28(25(32)16-22)42-18-24-26(35)7-4-8-27(24)40-31(41)39(2)37-38-40/h3-16,30H,17-18H2,1-2H3
BVHYQBJXTSKHBE-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(F)C=C(C=C2)C(=NOCC2=CC(=CC=C2)C(F)F)C2=CC=C(C)C=C2)C(I)=CC=C1
C31H25F3IN5O3
null
null
1-[2-({4-[({[3-(difluoromethyl)phenyl]methoxy}imino)(4-methylphenyl)methyl]-2-fluorophenoxy}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H20F2N2O5S2/c1-5-24-17(25)16(13(9-23-24)29-20(26)27-10(2)3)15-12-8-11(28-19(21)22)6-7-14(12)31-18(15)30-4/h6-10,19H,5H2,1-4H3
BVHYQSXJBIAJTR-UHFFFAOYSA-N
CCN1N=CC(OC(=O)OC(C)C)=C(C2=C(SC)SC3=CC=C(OC(F)F)C=C23)C1=O
C20H20F2N2O5S2
null
null
5-[5-(difluoromethoxy)-2-(methylsulfanyl)-1-benzothiophen-3-yl]-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C19H17N3O2S/c1-19(11-25,18(23)24-2)17-21-13-8-4-3-7-12(13)16-20-14-9-5-6-10-15(14)22(16)17/h3-10,25H,11H2,1-2H3
BVHZKODMKAPCBN-UHFFFAOYSA-N
COC(=O)C(C)(CS)C1=NC2=CC=CC=C2C2=NC3=CC=CC=C3N12
C19H17N3O2S
null
null
methyl 2-methyl-3-sulfanyl-2-{8,10,17-triazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(17),2,4,6,8,11,13,15-octaen-9-yl}propanoate
null
null
null
InChI=1S/C18H22ClNO4/c1-18(2,3)24-17(23)20-9-11-8-13(11)15(20)14(16(21)22)10-4-6-12(19)7-5-10/h4-7,11,13-15H,8-9H2,1-3H3,(H,21,22)/t11?,13?,14-,15-/m0/s1
BVIALZNAOJYGDR-MOQPVCNJSA-N
CC(C)(C)OC(=O)N1CC2CC2[C@H]1[C@H](C3=CC=C(C=C3)Cl)C(=O)O
C18H22ClNO4
CC(C)(C)OC(=O)N1CC2CC2C1C(C3=CC=C(C=C3)Cl)C(=O)O
(2S)-2-(4-chlorophenyl)-2-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]acetic acid
(2S)-2-[(2S)-3-[(tert-butoxy)carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-(4-chlorophenyl)acetic acid
null
null
null
InChI=1S/C21H21ClFN3O3/c1-12-5-6-17(13(2)19(12)29-4)24-21-25-20(27)18(28-3)11-26(21)10-14-7-15(22)9-16(23)8-14/h5-9,11H,10H2,1-4H3,(H,24,25,27)
BVIBTAQPXQPGTA-UHFFFAOYSA-N
CC1=C(C(=C(C=C1)NC2=NC(=O)C(=CN2CC3=CC(=CC(=C3)Cl)F)OC)C)OC
C21H21ClFN3O3
CC1=C(C(=C(C=C1)NC2=NC(=O)C(=CN2CC3=CC(=CC(=C3)Cl)F)OC)C)OC
1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(3-methoxy-2,4-dimethylanilino)pyrimidin-4-one
1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(3-methoxy-2,4-dimethylphenyl)amino]-1,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C15H18N2O3S/c1-4-10-7-12(19)17(14(10)20-9(3)18)15-16-13(8(2)21-15)11-5-6-11/h7,11,14H,4-6H2,1-3H3
BVICQBREDRZLMR-UHFFFAOYSA-N
CCC1=CC(=O)N(C1OC(C)=O)C1=NC(C2CC2)=C(C)S1
C15H18N2O3S
null
null
1-(4-cyclopropyl-5-methyl-1,3-thiazol-2-yl)-3-ethyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl acetate
null
null
null
InChI=1S/C18H23N2S.CH4O4S/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19;1-5-6(2,3)4/h5-12,14H,13H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
BVIDQAVCCRUFGU-UHFFFAOYSA-M
CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)[N+](C)(C)C.COS(=O)(=O)[O-]
C19H26N2O4S2
CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)[N+](C)(C)C.COS(=O)(=O)[O-]
methyl sulfate;trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium
trimethyl[1-(10H-phenothiazin-10-yl)propan-2-yl]azanium methyl sulfate
{"alternativeParents":["CHEMONTID:0003902","CHEMONTID:0003864","CHEMONTID:0001185","CHEMONTID:0002448","CHEMONTID:0003456","CHEMONTID:0001349","CHEMONTID:0004225","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000310","...
{"ep":49,"us":85,"wo":48}
THIAZINAMIUM METILSULFATE
InChI=1S/C22H25NO2/c1-25-19-9-5-16(6-10-19)17-7-11-20-18(15-17)8-12-21(24)23-22(20)13-3-2-4-14-22/h5-7,9-11,15H,2-4,8,12-14H2,1H3,(H,23,24)
BVIHBNKDBIUIIP-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=CC=C2C(CCC(=O)NC22CCCCC2)=C1
C22H25NO2
null
null
7-(4-methoxyphenyl)-2,3,4,5-tetrahydrospiro[2-benzazepine-1,1'-cyclohexan]-3-one
null
null
null
InChI=1S/C23H23Br2N3O3/c1-2-15-12-28-18(13-27(15)23(31)26-11-14-7-4-3-5-8-14)21(29)20(22(28)30)19-16(24)9-6-10-17(19)25/h3-10,15,18,29H,2,11-13H2,1H3,(H,26,31)
BVIJDLRXWQHNAT-UHFFFAOYSA-N
CCC1CN2C(CN1C(=O)NCC1=CC=CC=C1)C(O)=C(C2=O)C1=C(Br)C=CC=C1Br
C23H23Br2N3O3
null
null
N-benzyl-7-(2,6-dibromophenyl)-3-ethyl-8-hydroxy-6-oxo-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazine-2-carboxamide
null
null
null
InChI=1S/C23H19F3N8O3S/c1-2-38(36,37)18-6-5-17(16-4-3-14(9-28-16)33-13-27-12-30-33)31-20(18)34-21(35)19-15(23(24,25)26)10-29-32(19)11-22(34)7-8-22/h3-6,9-10,12-13H,2,7-8,11H2,1H3
BVINLYYGTABJJK-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(C=C1)C1=CC=C(C=N1)N1C=NC=N1)N1C(=O)C2=C(C=NN2CC11CC1)C(F)(F)F
C23H19F3N8O3S
null
null
5'-[5-(ethanesulfonyl)-5'-(1H-1,2,4-triazol-1-yl)-[2,2'-bipyridin]-6-yl]-3'-(trifluoromethyl)-5',7'-dihydro-4'H-spiro[cyclopropane-1,6'-pyrazolo[1,5-a]pyrazin]-4'-one
null
null
null
InChI=1S/C145H250N46O41S7/c1-73(2)58-95(180-137(224)102(71-237)187-130(217)92(44-45-112(200)201)176-127(214)89(34-17-24-51-150)173-132(219)97(66-192)171-111(199)64-160-121(208)84(37-27-54-158-145(156)157)172-134(221)99(68-234)185-129(216)91(36-19-26-53-152)178-141(228)114(75(5)6)189-120(207)83(153)60-106(154)194)142(22...
BVINUWBAXLHOAO-KWEZELNXSA-N
CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCNC...
C145H250N46O41S7
null
null
(2S)-1-[(2S)-2-[(2R)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-3-carb...
null
null
null