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chemical-structure

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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/C85H125N21O31/c1-11-37(3)63(102-71(123)50(93-68(120)39(5)86)19-16-28-90-85(88)89)80(132)100-54(32-59(87)113)77(129)104-65(42(8)108)81(133)92-40(6)69(121)91-41(7)70(122)94-51(30-46-20-24-48(111)25-21-46)72(124)96-55(33-60(114)115)75(127)95-52(31-47-22-26-49(112)27-23-47)73(125)97-56(34-61(116)117)76(128)101-58(...
BPMOLAGECQZLTF-BXUANOEOSA-N
CC[C@H](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](NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)[C@@H](C)...
C85H125N21O31
null
null
(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-5-carbamimidamidopentanamido]-3-methylpentanamido]-3-carbamoylpropanamido]-3-hydroxybutanamido]propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-...
null
null
null
InChI=1S/C53H74N16O12.C2H4O2/c1-30(2)21-36(47(76)64-35(15-9-19-58-53(55)56)52(81)69-20-10-16-41(69)51(80)59-26-42(54)71)63-44(73)27-60-45(74)37(22-31-11-5-3-6-12-31)65-50(79)40(28-70)68-48(77)38(23-32-13-7-4-8-14-32)66-49(78)39(24-33-25-57-29-61-33)67-46(75)34-17-18-43(72)62-34;1-2(3)4/h3-8,11-14,25,29-30,34-41,70H,9-1...
BPMPXNKNKSWHES-IILYONKPSA-N
CC(O)=O.CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
C55H78N16O14
null
null
(2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-{2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-5-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-phenylpropanamido]propanamido]-3-phenylpropanamido]acetamido}-4-methylpentanamide; acetic acid
null
null
null
InChI=1S/C23H19F6N5O5/c1-4-18-30-20(39-23(27,28)29)19(37-18)13-8-9-16(12(2)10-13)36-11-14-15(34-21(35)33(3)31-32-34)6-5-7-17(14)38-22(24,25)26/h5-10H,4,11H2,1-3H3
BPMQBUUVTGXCBK-UHFFFAOYSA-N
CCC1=NC(OC(F)(F)F)=C(O1)C1=CC(C)=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=C1
C23H19F6N5O5
null
null
1-[2-({4-[2-ethyl-4-(trifluoromethoxy)-1,3-oxazol-5-yl]-2-methylphenoxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H18N8/c1-21(19-17-13-5-3-7-15-11-13)9-10-22(2)20-18-14-6-4-8-16-12-14/h3-8,11-12H,9-10H2,1-2H3/b19-17+,20-18+
BPMQRSDTBZZKCL-XPWSMXQVSA-N
CN(CCN(C)\N=N\C1=CN=CC=C1)\N=N\C1=CN=CC=C1
C14H18N8
CN(CCN(C)N=NC1=CN=CC=C1)N=NC1=CN=CC=C1
null
3-[(1E)-3-methyl-3-{2-[(2E)-1-methyl-3-(pyridin-3-yl)triaz-2-en-1-yl]ethyl}triaz-1-en-1-yl]pyridine
{"alternativeParents":["CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000089","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","substituents":["Pyridine","H...
null
null
InChI=1S/C20H16F3N3O4S2/c1-31-17(26-28-11-12-32-19(27)29-15-5-3-2-4-6-15)14-9-7-13(8-10-14)16-24-18(30-25-16)20(21,22)23/h2-10H,11-12H2,1H3
BPMRYNVUBKBNSC-UHFFFAOYSA-N
CSC(=NOCCSC(=O)OC1=CC=CC=C1)C1=CC=C(C=C1)C1=NOC(=N1)C(F)(F)F
C20H16F3N3O4S2
null
null
phenyl 3-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}-5-oxa-2,8-dithia-4-azanon-3-en-9-oate
null
null
null
InChI=1S/C18H15F3N4O2/c1-3-27-17(26)15-16(14-10-11(2)8-9-22-14)25(24-23-15)13-6-4-12(5-7-13)18(19,20)21/h4-10H,3H2,1-2H3
BPMVCAABGANTAV-UHFFFAOYSA-N
CCOC(=O)C1=C(N(N=N1)C1=CC=C(C=C1)C(F)(F)F)C1=CC(C)=CC=N1
C18H15F3N4O2
CCOC(=O)C1=C(N(N=N1)C1=CC=C(C=C1)C(F)(F)F)C1=CC(C)=CC=N1
ethyl 5-(4-methylpyridin-2-yl)-1-[4-(trifluoromethyl)phenyl]triazole-4-carboxylate
ethyl 5-(4-methylpyridin-2-yl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate
{"alternativeParents":["CHEMONTID:0003315","CHEMONTID:0004551","CHEMONTID:0004152","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0003318","...
null
null
InChI=1S/C20H16F6N4O/c1-11-9-16(20(24,25)26)29-30(11)15-5-4-12(10-14(15)21)6-8-28-19(31)13-3-2-7-27-17(13)18(22)23/h2-5,7,9-10,18H,6,8H2,1H3,(H,28,31)
BPMYUYHVWKIJRH-UHFFFAOYSA-N
CC1=CC(=NN1C1=C(F)C=C(CCNC(=O)C2=C(N=CC=C2)C(F)F)C=C1)C(F)(F)F
C20H16F6N4O
null
null
2-(difluoromethyl)-N-(2-{3-fluoro-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}ethyl)pyridine-3-carboxamide
null
null
null
InChI=1S/C25H25F4IN6OS/c1-5-13-10-20(38-12-16-17(30)8-7-9-19(16)36-25(37)35(4)32-33-36)15(23(26)27)11-14(13)21-18(6-2)34(3)31-22(21)24(28)29/h7-11,23-24H,5-6,12H2,1-4H3
BPNACIATUVWMSH-UHFFFAOYSA-N
CCC1=C(C(=NN1C)C(F)F)C1=C(CC)C=C(SCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C(=C1)C(F)F
C25H25F4IN6OS
null
null
1-[2-({[2-(difluoromethyl)-4-[3-(difluoromethyl)-5-ethyl-1-methyl-1H-pyrazol-4-yl]-5-ethylphenyl]sulfanyl}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H6F2I3NO2/c14-5-1-2-9(7(15)3-5)19-13(21)6-4-8(16)10(17)11(18)12(6)20/h1-4,20H,(H,19,21)
BPNHIQKPHJJKRJ-UHFFFAOYSA-N
OC1=C(C=C(I)C(I)=C1I)C(=O)NC1=C(F)C=C(F)C=C1
C13H6F2I3NO2
null
null
N-(2,4-difluorophenyl)-2-hydroxy-3,4,5-triiodobenzamide
null
null
null
InChI=1S/C17H15FN2O4/c1-3-4-5-23-17(21)10-22-13-6-12(18)7-14(15(13)17)24-16-19-8-11(2)9-20-16/h1,6-9,21H,4-5,10H2,2H3
BPNMMNFHMJMDJX-UHFFFAOYSA-N
CC1=CN=C(OC2=C3C(OCC3(O)OCCC#C)=CC(F)=C2)N=C1
C17H15FN2O4
null
null
3-(but-3-yn-1-yloxy)-6-fluoro-4-[(5-methylpyrimidin-2-yl)oxy]-2,3-dihydro-1-benzofuran-3-ol
null
null
null
InChI=1S/C13H18OS/c14-9-11-5-4-6-12(11)10-15-13-7-2-1-3-8-13/h1-3,7-8,11-12,14H,4-6,9-10H2/t11-,12-/m0/s1
BPNOKQFGJUUQEE-XXCBQWOASA-N
OC[C@@H]1CCC[C@H]1CSC1=CC=CC=C1
C13H18OS
OCC1CCCC1CSC1=CC=CC=C1
[(1R,2R)-2-(phenylsulfanylmethyl)cyclopentyl]methanol
[(1R,2R)-2-[(phenylsulfanyl)methyl]cyclopentyl]methanol
null
null
null
InChI=1S/C30H25Cl4N3O5/c1-35(2)29(39)42-27-24-15-37(30(40)41-16-17-6-4-3-5-7-17)23(18-8-10-19(31)11-9-18)14-36(24)28(38)26(27)25-21(33)12-20(32)13-22(25)34/h3-13,23-24H,14-16H2,1-2H3
BPNPHINFJZOWQO-UHFFFAOYSA-N
CN(C)C(=O)OC1=C(C(=O)N2CC(N(CC12)C(=O)OCC1=CC=CC=C1)C1=CC=C(Cl)C=C1)C1=C(Cl)C=C(Cl)C=C1Cl
C30H25Cl4N3O5
null
null
benzyl 3-(4-chlorophenyl)-8-[(dimethylcarbamoyl)oxy]-6-oxo-7-(2,4,6-trichlorophenyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazine-2-carboxylate
null
null
null
InChI=1S/C22H25ClO6S/c1-30-22-20(26)18(24)19(25)21(29-22)13-4-7-17(23)14(9-13)8-12-2-5-15(6-3-12)27-10-16-11-28-16/h2-7,9,16,18-22,24-26H,8,10-11H2,1H3/t16-,18-,19-,20+,21+,22+/m1/s1
BPNRDFXZCCAUHJ-GDGLQOOESA-N
CS[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C2=CC(=C(C=C2)Cl)CC3=CC=C(C=C3)OC[C@@H]4CO4)O)O)O
C22H25ClO6S
CSC1C(C(C(C(O1)C2=CC(=C(C=C2)Cl)CC3=CC=C(C=C3)OCC4CO4)O)O)O
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol
(2S,3R,4R,5S,6S)-2-{4-chloro-3-[(4-{[(2S)-oxiran-2-yl]methoxy}phenyl)methyl]phenyl}-6-(methylsulfanyl)oxane-3,4,5-triol
null
null
null
InChI=1S/C23H25FN6O4/c1-6-33-20-9-7-8-18(30-23(31)28(4)26-27-30)16(20)12-34-21-11-17(24)19(10-14(21)2)29-13-25-22(32-5)15(29)3/h7-11,13H,6,12H2,1-5H3
BPOCGLHKHMPFAY-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(N2C=NC(OC)=C2C)C(F)=C1
C23H25FN6O4
null
null
1-(3-ethoxy-2-{[5-fluoro-4-(4-methoxy-5-methyl-1H-imidazol-1-yl)-2-methylphenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H27Cl3FN3O/c1-13(2)7-8-14(3)18-20(22(25)28-27-21(18)24)19-16(23)11-15(12-17(19)26)30-10-6-9-29(4)5/h11-12,14H,1,6-10H2,2-5H3
BPOCLNUNFXZOAZ-UHFFFAOYSA-N
CC(CCC(C)=C)C1=C(Cl)N=NC(Cl)=C1C1=C(Cl)C=C(OCCCN(C)C)C=C1F
C22H27Cl3FN3O
null
null
(3-{3-chloro-4-[3,6-dichloro-5-(5-methylhex-5-en-2-yl)pyridazin-4-yl]-5-fluorophenoxy}propyl)dimethylamine
null
null
null
InChI=1S/C22H36N4O3S/c1-16(2)18(14-20(23)21(27)15-25-22-24-8-11-30-22)12-17-7-9-26(28)19(13-17)6-4-5-10-29-3/h7-9,11,13,16,18,20-21,27H,4-6,10,12,14-15,23H2,1-3H3,(H,24,25)/t18-,20-,21-/m0/s1
BPOIZXLFKXCHQN-JBACZVJFSA-N
COCCCCC1=CC(C[C@@H](C[C@H](N)[C@@H](O)CNC2=NC=CS2)C(C)C)=CC=[N]1=O
C22H36N4O3S
COCCCCC1=CC(CC(CC(N)C(O)CNC2=NC=CS2)C(C)C)=CC=N1=O
null
4-[(2S,4S,5S)-4-amino-5-hydroxy-2-(propan-2-yl)-6-[(1,3-thiazol-2-yl)amino]hexyl]-2-(4-methoxybutyl)-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C25H17F4N3O4S2/c1-2-38(34,35)24-22(30-21-10-7-16(14-32(21)24)36-20-6-4-3-5-19(20)26)31-12-11-15-13-17(37-25(27,28)29)8-9-18(15)23(31)33/h3-14H,2H2,1H3
BPOQHUJHDUIHGQ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(OC3=C(F)C=CC=C3)=CN12)N1C=CC2=CC(SC(F)(F)F)=CC=C2C1=O
C25H17F4N3O4S2
null
null
2-[3-(ethanesulfonyl)-6-(2-fluorophenoxy)imidazo[1,2-a]pyridin-2-yl]-6-[(trifluoromethyl)sulfanyl]-1,2-dihydroisoquinolin-1-one
null
null
null
InChI=1S/C7H11NO2.C3H8O.Ni/c1-6(5-7(2)10)8-3-4-9;1-2-3-4;/h5H,3-4H2,1-2H3;4H,2-3H2,1H3;/q-2;;+2
BPOSFOOYRSUJOT-UHFFFAOYSA-N
CCC[OH][Ni++]12[O-]CC[N]1=C(C)[CH-]C(C)=[O]2
C10H19NNiO3
null
null
5,7-dimethyl-9-(propyl-λ³-oxy)-1H,2H,3H,6H,9H-1λ³,8λ³,4λ⁵--1λ³-oxa-3λ⁵-aza-2-nickelacyclopenta[2,3-b]1λ³-oxa-3λ⁵-aza-2-nickelacyclohexane-9,9-bis(ylium)-1,6-diid-4-yl
null
null
null
InChI=1S/C11H10N2O2S/c1-15-10(14)7-9-11(12-13-16-9)8-5-3-2-4-6-8/h2-6H,7H2,1H3
BPOYLIFJMCIWOF-UHFFFAOYSA-N
COC(=O)CC1=C(N=NS1)C1=CC=CC=C1
C11H10N2O2S
null
null
methyl 2-(4-phenyl-1,2,3-thiadiazol-5-yl)acetate
null
null
null
InChI=1S/C22H17NO5/c1-23(2)22-17(19(25)14-10-6-7-11-15(14)27-3)16-18(24)12-8-4-5-9-13(12)20(26)21(16)28-22/h4-11H,1-3H3
BPOZXQSUUFCDQL-UHFFFAOYSA-N
COC1=C(C=CC=C1)C(=O)C1=C(OC2=C1C(=O)C1=CC=CC=C1C2=O)N(C)C
C22H17NO5
null
null
2-(dimethylamino)-3-(2-methoxybenzoyl)-4H,9H-naphtho[2,3-b]furan-4,9-dione
null
null
null
InChI=1S/C26H34Cl2N3O6S.HI/c1-3-7-20-14-34-26(37-20,21-11-10-18(27)13-22(21)28)15-31-17-30(16-29-31)23(24(32)38-12-4-2)36-25(33)35-19-8-5-6-9-19;/h10-11,13,16-17,19-20,23H,3-9,12,14-15H2,1-2H3;1H/q+1;/p-1
BPPBCCABEDDGIK-UHFFFAOYSA-M
[I-].CCCSC(=O)C(OC(=O)OC1CCCC1)[N+]1=CN(CC2(OCC(CCC)O2)C2=C(Cl)C=C(Cl)C=C2)N=C1
C26H34Cl2IN3O6S
null
null
4-(1-{[(cyclopentyloxy)carbonyl]oxy}-2-oxo-2-(propylsulfanyl)ethyl)-1-{[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazol-4-ium iodide
null
null
null
InChI=1S/C34H39NO7S2/c1-6-27(43-28-10-8-7-9-11-28)18-19-34(23-36,26-14-17-30-31(22-26)41-24-40-30)20-21-35(32(37)42-33(3,4)5)44(38,39)29-15-12-25(2)13-16-29/h6-17,22-23,27H,1,18-21,24H2,2-5H3
BPPCBFBEUSTYGO-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N(CCC(CCC(SC1=CC=CC=C1)C=C)(C=O)C1=CC=C2OCOC2=C1)C(=O)OC(C)(C)C
C34H39NO7S2
CC1=CC=C(C=C1)S(=O)(=O)N(CCC(CCC(SC1=CC=CC=C1)C=C)(C=O)C1=CC=C2OCOC2=C1)C(=O)OC(C)(C)C
null
tert-butyl N-[3-(2H-1,3-benzodioxol-5-yl)-4-oxo-3-[3-(phenylsulfanyl)pent-4-en-1-yl]butyl]-N-(4-methylbenzenesulfonyl)carbamate
null
null
null
InChI=1S/C20H20O3SSe/c1-9-10(2)19(25-18(9)12-5-4-8-24-12)14-16(21)13-11-6-7-20(3,23-11)15(13)17(14)22/h4-5,8,11,13,15,22H,6-7H2,1-3H3
BPPNVVJRDGNKSG-UHFFFAOYSA-N
CC1=C([Se]C(=C1C)C1=C(O)C2C(C3CCC2(C)O3)C1=O)C1=CC=CS1
C20H20O3SSe
null
null
4-[3,4-dimethyl-5-(thiophen-2-yl)selenophen-2-yl]-5-hydroxy-7-methyl-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C32H50O3/c1-19(2)21-10-13-25-30(21,7)16-17-31(8)22-11-12-24-28(4,5)27(35-20(3)33)14-15-29(24,6)23(22)18-26(34)32(25,31)9/h18-19,21-22,24-25,27H,10-17H2,1-9H3/t21-,22+,24+,25-,27+,29-,30-,31-,32-/m1/s1
BPPPHUNQHQJHQW-OQPQQZGUSA-N
[H][C@@]12CC[C@H](C(C)C)[C@@]1(C)CC[C@]1(C)[C@@]3([H])CC[C@@]4([H])C(C)(C)[C@H](CC[C@]4(C)C3=CC(=O)[C@@]21C)OC(C)=O
C32H50O3
[H]C12CCC(C(C)C)C1(C)CCC1(C)C3([H])CCC4([H])C(C)(C)C(CCC4(C)C3=CC(=O)C21C)OC(C)=O
[(3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-13-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
(3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-13-oxo-3-(propan-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,5bH,6H,7H,7aH,8H,9H,10H,11H,11aH,13H,13aH,13bH-cyclopenta[a]chrysen-9-yl acetate
{"alternativeParents":["CHEMONTID:0003244","CHEMONTID:0002979","CHEMONTID:0004325","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001553","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homopolycyclic compounds","subclass"...
null
null
InChI=1S/C23H25NO3/c1-17(2)23(20-9-11-21(25-3)12-10-20)24-27-16-19-14-22(26-15-19)13-18-7-5-4-6-8-18/h4-12,14-15,17H,13,16H2,1-3H3/b24-23+
BPPPQKODNQDGSQ-WCWDXBQESA-N
COC1=CC=C(C=C1)C(=N\OCC1=COC(CC2=CC=CC=C2)=C1)\C(C)C
C23H25NO3
COC1=CC=C(C=C1)C(=NOCC1=COC(CC2=CC=CC=C2)=C1)C(C)C
null
(E)-[(5-benzylfuran-3-yl)methoxy][1-(4-methoxyphenyl)-2-methylpropylidene]amine
null
null
null
InChI=1S/C19H17ClO5/c1-13(21)18(22)17(12-24-11-14-6-3-2-4-7-14)25-19(23)15-8-5-9-16(20)10-15/h2-10,17H,11-12H2,1H3
BPPQSQFICFNKIG-UHFFFAOYSA-N
CC(=O)C(=O)C(COCC1=CC=CC=C1)OC(=O)C2=CC(=CC=C2)Cl
C19H17ClO5
CC(=O)C(=O)C(COCC1=CC=CC=C1)OC(=O)C2=CC(=CC=C2)Cl
(3,4-dioxo-1-phenylmethoxypentan-2-yl) 3-chlorobenzoate
1-(benzyloxy)-3,4-dioxopentan-2-yl 3-chlorobenzoate
null
null
null
InChI=1S/C23H20N6O3/c1-4-6-16-9-11-17(12-10-16)20-13-18(14-24-25-20)32-15-19-21(7-5-8-22(19)31-3)29-23(30)28(2)26-27-29/h5,7-14H,15H2,1-3H3
BPPQXNSPUYBYJT-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CN=NC(=C1)C1=CC=C(C=C1)C#CC
C23H20N6O3
null
null
1-{3-methoxy-2-[({6-[4-(prop-1-yn-1-yl)phenyl]pyridazin-4-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C35H44N8O13/c1-17(36)30(50)38-14-28(47)39-26(15-44)33(53)43-27(16-45)34(54)41-24(12-29(48)49)32(52)40-23(10-18-6-8-20(46)9-7-18)31(51)42-25(35(55)56)11-19-13-37-22-5-3-2-4-21(19)22/h2-9,13,17,23-27,37,44-46H,10-12,14-16,36H2,1H3,(H,38,50)(H,39,47)(H,40,52)(H,41,54)(H,42,51)(H,43,53)(H,48,49)(H,55,56)/t17-,23-,...
BPPSESANKQVIHH-SATIDAMMSA-N
C[C@H](N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O
C35H44N8O13
null
null
(3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-aminopropanamido]acetamido}-3-hydroxypropanamido]-3-hydroxypropanamido]-3-{[(1S)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C27H33N5O8S/c28-19(13-17-7-3-1-4-8-17)25(37)32-20(27(39)40)11-12-22(33)31-21(26(38)29-14-23(34)35)15-41-16-30-24(36)18-9-5-2-6-10-18/h1-10,19-21H,11-16,28H2,(H,29,38)(H,30,36)(H,31,33)(H,32,37)(H,34,35)(H,39,40)/t19-,20-,21-/m0/s1
BPPVSDIIUCVSKL-ACRUOGEOSA-N
N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N[C@@H](CSCNC(=O)C1=CC=CC=C1)C(=O)NCC(O)=O)C(O)=O
C27H33N5O8S
NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)NC(CSCNC(=O)C1=CC=CC=C1)C(=O)NCC(O)=O)C(O)=O
null
(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[(phenylformamido)methyl]sulfanyl}ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C23H28ClNO4/c1-4-19-15(3)22(29-23(26)28-5-2)21(17-9-10-17)20(25-19)11-12-27-14-16-7-6-8-18(24)13-16/h6-8,13,17H,4-5,9-12,14H2,1-3H3
BPQANPHFXSASJM-UHFFFAOYSA-N
CCOC(=O)OC1=C(C)C(CC)=NC(CCOCC2=CC(Cl)=CC=C2)=C1C1CC1
C23H28ClNO4
null
null
2-{2-[(3-chlorophenyl)methoxy]ethyl}-3-cyclopropyl-6-ethyl-5-methylpyridin-4-yl ethyl carbonate
null
null
null
InChI=1S/C22H20FN5/c1-17(28-16-24-15-25-28)21(27-26-20-5-3-2-4-6-20)19-9-7-18(8-10-19)11-12-22(23)13-14-22/h2-10,15-17,26H,13-14H2,1H3
BPQDKVJAIUUUAA-UHFFFAOYSA-N
CC(N1C=NC=N1)C(=NNC1=CC=CC=C1)C1=CC=C(C=C1)C#CC1(F)CC1
C22H20FN5
null
null
1-(1-{4-[2-(1-fluorocyclopropyl)ethynyl]phenyl}-1-(2-phenylhydrazin-1-ylidene)propan-2-yl)-1H-1,2,4-triazole
null
null
null
InChI=1S/C28H32B2N2/c1-5-13-25(14-6-1)21-31(22-26-15-7-2-8-16-26)29-32(30-31,23-27-17-9-3-10-18-27)24-28-19-11-4-12-20-28/h1-20H,21-24,29-30H2
BPQIZEITHRSWQQ-UHFFFAOYSA-N
[H-][B+3]1([H-])[N-](CC2=CC=CC=C2)(CC2=CC=CC=C2)[B+3]([H-])([H-])[N-]1(CC1=CC=CC=C1)CC1=CC=CC=C1
C28H32B2N2
[H-][B+3]1([H-])[N-](CC2=CC=CC=C2)(CC2=CC=CC=C2)[B+3]([H-])([H-])[N-]1(CC1=CC=CC=C1)CC1=CC=CC=C1
null
1,1,3,3-tetrabenzyl-2,2,4,4-tetrahydrogeniuide-1,3,2λ¹,4λ¹-diazadiboretidine-2,2,2,4,4,4-hexaium-1,3-diuide
null
null
null
InChI=1S/C72H101N17O26.C22H24N2O8.C17H18N2O6S/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)8...
BPQLAPQOWJXTOZ-BDFSWNPQSA-N
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)C1=CC=CC=C1)C(O)=O.[H][C@@]12[C@@H](C)C3=CC=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])[C@H]2O.[H][C@]1(NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC...
C111H143N21O40S
null
null
(2S,5R,6R)-6-(2-carboxy-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; (3S)-3-{[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,...
null
null
null
InChI=1S/C6H10Cl2S/c1-4(2)9-5-3-6(5,7)8/h4-5H,3H2,1-2H3
BPQPNUXORWMYEO-UHFFFAOYSA-N
CC(C)SC1CC1(Cl)Cl
C6H10Cl2S
null
null
1,1-dichloro-2-(propan-2-ylsulfanyl)cyclopropane
null
null
null
InChI=1S/C18H22N4O5S/c1-5-10-22-18(25)13(14(28(4)26)17(21-22)27-3)16(24)20-12-9-7-6-8-11(12)15(23)19-2/h6-9H,5,10H2,1-4H3,(H,19,23)(H,20,24)
BPQWOXUHRPPWTI-UHFFFAOYSA-N
CCCN1N=C(OC)C(=C(C(=O)NC2=C(C=CC=C2)C(=O)NC)C1=O)[S](C)=O
C18H22N4O5S
null
null
5-methanesulfinyl-6-methoxy-N-[2-(methylcarbamoyl)phenyl]-3-oxo-2-propyl-2,3-dihydropyridazine-4-carboxamide
null
null
null
InChI=1S/C25H36NO5P/c1-7-29-32(28,30-8-2)23(26-24(27)31-25(4,5)6)19(3)18-20-14-16-22(17-15-20)21-12-10-9-11-13-21/h9-17,19,23H,7-8,18H2,1-6H3,(H,26,27)/t19-,23-/m1/s1
BPQYDEZHKRBMQV-AUSIDOKSSA-N
CCO[P](=O)(OCC)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC1=CC=C(C=C1)C1=CC=CC=C1
C25H36NO5P
CCOP(=O)(OCC)C(NC(=O)OC(C)(C)C)C(C)CC1=CC=C(C=C1)C1=CC=CC=C1
null
tert-butyl N-[(1R,2R)-3-{[1,1'-biphenyl]-4-yl}-1-(diethoxyphosphoryl)-2-methylpropyl]carbamate
null
null
null
InChI=1S/C24H18FN3O3/c1-31-17-8-9-18-19(12-17)23(15-5-4-6-16(25)11-15)21(13-26)28(24(18)30)14-22(29)20-7-2-3-10-27-20/h2-12,22,29H,14H2,1H3/t22-/m0/s1
BPRBALAFAFADBI-QFIPXVFZSA-N
COC1=CC2=C(C=C1)C(=O)N(C(=C2C3=CC(=CC=C3)F)C#N)C[C@@H](C4=CC=CC=N4)O
C24H18FN3O3
COC1=CC2=C(C=C1)C(=O)N(C(=C2C3=CC(=CC=C3)F)C#N)CC(C4=CC=CC=N4)O
4-(3-fluorophenyl)-2-[(2S)-2-hydroxy-2-pyridin-2-ylethyl]-6-methoxy-1-oxoisoquinoline-3-carbonitrile
4-(3-fluorophenyl)-2-[(2S)-2-hydroxy-2-(pyridin-2-yl)ethyl]-6-methoxy-1-oxo-1,2-dihydroisoquinoline-3-carbonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002054","CHEMONTID:0000138","CHEMONTID:0001160","CHEMONTID:0001100","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0000160","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:000...
{"us":2}
null
InChI=1S/C23H18F3N3O2/c1-30-21-12-16(7-10-20(21)31-14-18-4-2-3-11-27-18)19-13-28-22(29-19)15-5-8-17(9-6-15)23(24,25)26/h2-13H,14H2,1H3,(H,28,29)
BPRDVLOEZXBLBY-UHFFFAOYSA-N
COC1=C(OCC2=CC=CC=N2)C=CC(=C1)C1=CN=C(N1)C1=CC=C(C=C1)C(F)(F)F
C23H18F3N3O2
COC1=C(C=CC(=C1)C2=CN=C(N2)C3=CC=C(C=C3)C(F)(F)F)OCC4=CC=CC=N4
2-[[2-methoxy-4-[2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]phenoxy]methyl]pyridine
2-[(2-methoxy-4-{2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl}phenoxy)methyl]pyridine
{"intermediateNodes":["CHEMONTID:0002310"],"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents"...
{"wo":1,"ep":1}
null
InChI=1S/C24H24Cl3N3O3/c1-31-22-7-4-16(10-19(22)25)28-13-29(17-5-8-23(32-2)20(26)11-17)15-30(14-28)18-6-9-24(33-3)21(27)12-18/h4-12H,13-15H2,1-3H3
BPRGMJLMOYUQRO-UHFFFAOYSA-N
COC1=C(Cl)C=C(C=C1)N1CN(CN(C1)C1=CC(Cl)=C(OC)C=C1)C1=CC(Cl)=C(OC)C=C1
C24H24Cl3N3O3
COC1=C(Cl)C=C(C=C1)N1CN(CN(C1)C1=CC(Cl)=C(OC)C=C1)C1=CC(Cl)=C(OC)C=C1
null
1,3,5-tris(3-chloro-4-methoxyphenyl)-1,3,5-triazinane
null
null
null
InChI=1S/C28H28O2/c1-20(2)24-16-11-17-25(21(3)4)28(24)30-27(29)19-18-26(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-17,19-21H,1-4H3
BPRKBDCASDXUCG-UHFFFAOYSA-N
CC(C)C1=CC=CC(C(C)C)=C1OC(=O)C=C=C(C1=CC=CC=C1)C1=CC=CC=C1
C28H28O2
CC(C)C1=CC=CC(C(C)C)=C1OC(=O)C=C=C(C1=CC=CC=C1)C1=CC=CC=C1
null
2,6-bis(propan-2-yl)phenyl 4,4-diphenylbuta-2,3-dienoate
null
null
null
InChI=1S/C10H8Br4O5/c1-16-10(17-2)8(13)3(11)4(12)9(10,14)6-5(8)18-7(15)19-6/h5-6H,1-2H3/t5-,6+,8+,9-
BPRNZDGVFZEOCA-YUWMTVOPSA-N
[H][C@]12OC(=O)O[C@@]1([H])[C@@]1(Br)C(Br)=C(Br)[C@]2(Br)C1(OC)OC
C10H8Br4O5
[H]C12OC(=O)OC1([H])C1(Br)C(Br)=C(Br)C2(Br)C1(OC)OC
null
(1R,2S,6R,7S)-1,7,8,9-tetrabromo-10,10-dimethoxy-3,5-dioxatricyclo[5.2.1.0²,⁶]dec-8-en-4-one
{"alternativeParents":["CHEMONTID:0001611","CHEMONTID:0001316","CHEMONTID:0002864","CHEMONTID:0004140","CHEMONTID:0003904","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001025"],"directParent":"CHEMONTID:0004472","intermediateNodes":["CHEMONTID:0001656"],"kingdom":"CHEMONTI...
null
null
InChI=1S/C10H16O2/c1-10(2,3)6-4-5-7(11)9-8(6)12-9/h6,8-9H,4-5H2,1-3H3/t6-,8+,9-/m1/s1
BPROKYFZTZFXGO-BWVDBABLSA-N
CC(C)(C)[C@@H]1CCC(=O)[C@@H]2[C@H]1O2
C10H16O2
CC(C)(C)C1CCC(=O)C2C1O2
(1S,5S,6S)-5-tert-butyl-7-oxabicyclo[4.1.0]heptan-2-one
(1S,5S,6S)-5-tert-butyl-7-oxabicyclo[4.1.0]heptan-2-one
null
null
null
InChI=1S/C18H17F8NO2S/c1-5-11-6-7-12(27-10-11)16(21,13(28)29-14(2,3)4)30-9-8-15(19,20)17(22,23)18(24,25)26/h1,6-7,10H,8-9H2,2-4H3
BPRQSWOAPDNSAF-UHFFFAOYSA-N
CC(C)(C)OC(=O)C(F)(SCCC(F)(F)C(F)(F)C(F)(F)F)C1=CC=C(C=N1)C#C
C18H17F8NO2S
null
null
tert-butyl 2-(5-ethynylpyridin-2-yl)-2-fluoro-2-[(3,3,4,4,5,5,5-heptafluoropentyl)sulfanyl]acetate
null
null
null
InChI=1S/C12H17NO.ClH/c1-8-5-6-11(9(2)7-8)12(14)10(3)13-4;/h5-7,10,13H,1-4H3;1H
BPRSXBIUAIICOM-UHFFFAOYSA-N
CC1=CC(=C(C=C1)C(=O)C(C)NC)C.Cl
C12H18ClNO
CC1=CC(=C(C=C1)C(=O)C(C)NC)C.Cl
1-(2,4-dimethylphenyl)-2-(methylamino)propan-1-one;hydrochloride
1-(2,4-dimethylphenyl)-2-(methylamino)propan-1-one hydrochloride
null
null
null
InChI=1S/C22H22FN3O2/c1-13-10-18(24-20(11-13)28-3)22-25-17-7-5-4-6-15(17)21(26-22)14-8-9-16(23)19(12-14)27-2/h8-12H,4-7H2,1-3H3
BPRVNBOZMSAKEG-UHFFFAOYSA-N
COC1=NC(=CC(C)=C1)C1=NC(=C2CCCCC2=N1)C1=CC(OC)=C(F)C=C1
C22H22FN3O2
null
null
4-(4-fluoro-3-methoxyphenyl)-2-(6-methoxy-4-methylpyridin-2-yl)-5,6,7,8-tetrahydroquinazoline
null
null
null
InChI=1S/C23H22F2N4O4S/c1-11-13(15-8-17(25)18(27)9-16(15)24)4-5-14-21(11)29(12-2-3-12)23(30)20-22(14)33-19(28-20)10-34(31,32)7-6-26/h4-5,8-9,12H,2-3,6-7,10,26-27H2,1H3
BPRVSGPJYBTVQX-UHFFFAOYSA-N
CC1=C(C=CC2=C1N(C(=O)C3=C2OC(=N3)CS(=O)(=O)CCN)C4CC4)C5=CC(=C(C=C5F)N)F
C23H22F2N4O4S
CC1=C(C=CC2=C1N(C(=O)C3=C2OC(=N3)CS(=O)(=O)CCN)C4CC4)C5=CC(=C(C=C5F)N)F
7-(4-amino-2,5-difluorophenyl)-2-(2-aminoethylsulfonylmethyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one
7-(4-amino-2,5-difluorophenyl)-2-[(2-aminoethanesulfonyl)methyl]-5-cyclopropyl-6-methyl-4H,5H-[1,3]oxazolo[4,5-c]quinolin-4-one
null
null
null
InChI=1S/C55H44N2OSi/c1-55(2)45-34-38(24-29-43(45)44-30-28-42(36-46(44)55)56-47-13-3-7-17-51(47)58-52-18-8-4-14-48(52)56)22-21-37-23-25-40-35-41(27-26-39(40)33-37)57-49-15-5-9-19-53(49)59(31-11-12-32-59)54-20-10-6-16-50(54)57/h3-10,13-30,33-36H,11-12,31-32H2,1-2H3
BPRWDLKVDRFDQO-UHFFFAOYSA-N
CC1(C)C2=CC(C=CC3=CC4=C(C=C3)C=C(C=C4)N3C4=CC=CC=C4[Si]4(CCCC4)C4=CC=CC=C34)=CC=C2C2=CC=C(C=C12)N1C2=CC=CC=C2OC2=CC=CC=C12
C55H44N2OSi
null
null
9'-(6-{2-[9,9-dimethyl-7-(10H-phenoxazin-10-yl)-9H-fluoren-2-yl]ethenyl}naphthalen-2-yl)-9'-azaspiro[silolane-1,2'-tricyclo[8.4.0.0³,⁸]tetradecane]-1'(14'),3',5',7',10',12'-hexaene
null
null
null
InChI=1S/6C18H38N4O2.17ClHO4.6Cu.H2O/c6*1-14-11-17(3,4)21-9-10-22(13-16(23)24)15(2)12-18(5,6)20-8-7-19-14;17*2-1(3,4)5;;;;;;;/h6*14-15,19-21H,7-13H2,1-6H3,(H,23,24);17*(H,2,3,4,5);;;;;;;1H2/q;;;;;;;;;;;;;;;;;;;;;;;6*+2;/p-12
BPRWQISFSXWSPV-UHFFFAOYSA-B
O.[H+].[H+].[H+].[H+].[H+].[H+].[H+].[H+].[H+].[H+].[H+].CC1CC(C)(C)[NH]2CC[N]34CC(=O)[O-][Cu++]232[NH]1CC[NH]2C(C)(C)CC4C.CC1CC(C)(C)[NH]2CC[N]34CC(=O)[O-][Cu++]232[NH]1CC[NH]2C(C)(C)CC4C.CC1CC(C)(C)[NH]2CC[N]34CC(=O)[O-][Cu++]232[NH]1CC[NH]2C(C)(C)CC4C.CC1CC(C)(C)[NH]2CC[N]34CC(=O)[O-][Cu++]232[NH]1CC[NH]2C(C)(C)CC4C...
C108H235Cl17Cu6N24O81
null
null
null
null
null
null
InChI=1S/C30H57N7O6S/c1-8-11-15-22(44)33-16-13-12-14-21(28(41)36-24(26(32)39)18(6)9-2)34-29(42)23(17(4)5)35-30(43)25(19(7)38)37-27(40)20(31)10-3/h17-21,23-25,38H,8-16,31H2,1-7H3,(H2,32,39)(H,33,44)(H,34,42)(H,35,43)(H,36,41)(H,37,40)/t18-,19+,20-,21-,23-,24-,25-/m0/s1
BPRXXMGWWMKHLZ-BSXCMTNWSA-N
CCCCC(=S)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC)[C@@H](C)O)C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(N)=O
C30H57N7O6S
null
null
(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-aminobutanamido]-3-hydroxybutanamido]-3-methylbutanamido]-N-[(1S,2S)-1-carbamoyl-2-methylbutyl]-6-pentanethioamidohexanamide
null
null
null
InChI=1S/C24H30FN5O3/c1-2-12-32-15-11-30-23-20(4-3-19(29-23)18-6-10-26-21(25)16-18)28-22(24(30)31)27-9-5-17-7-13-33-14-8-17/h3-4,6,10,16-17H,2,5,7-9,11-15H2,1H3,(H,27,28)
BPSBEBKLQSWGQW-UHFFFAOYSA-N
CCCOCCN1C(=O)C(NCCC2CCOCC2)=NC2=CC=C(N=C12)C1=CC=NC(F)=C1
C24H30FN5O3
null
null
6-(2-fluoropyridin-4-yl)-2-{[2-(oxan-4-yl)ethyl]amino}-4-(2-propoxyethyl)-3H,4H-pyrido[2,3-b]pyrazin-3-one
null
null
null
InChI=1S/C23H23IN2O3S/c1-7-13-11-10-12-15-16(13)17(14(8-2)30-15)18-19(29-22(28)23(4,5)6)20(24)25-26(9-3)21(18)27/h2,10-12H,7,9H2,1,3-6H3
BPSBUDSRLJCBBV-UHFFFAOYSA-N
CCN1N=C(I)C(OC(=O)C(C)(C)C)=C(C2=C(SC3=CC=CC(CC)=C23)C#C)C1=O
C23H23IN2O3S
null
null
1-ethyl-5-(4-ethyl-2-ethynyl-1-benzothiophen-3-yl)-3-iodo-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C24H24N2O4S2/c1-2-5-17-14-16(20-10-13-31-26-20)8-9-21(17)30-12-4-11-29-19-7-3-6-18(15-19)22-23(27)25-24(28)32-22/h3,6-10,13-15,22H,2,4-5,11-12H2,1H3,(H,25,27,28)
BPSCADHLSXLYHX-UHFFFAOYSA-N
CCCC1=C(OCCCOC2=CC=CC(=C2)C2SC(=O)NC2=O)C=CC(=C1)C1=NSC=C1
C24H24N2O4S2
null
null
5-(3-{3-[2-propyl-4-(1,2-thiazol-3-yl)phenoxy]propoxy}phenyl)-1,3-thiazolidine-2,4-dione
null
null
null
InChI=1S/C18H22O6/c1-21-9-11-5-13(17(19)15(7-11)23-3)14-6-12(10-22-2)8-16(24-4)18(14)20/h5-8,19-20H,9-10H2,1-4H3
BPSCCWLJEQLGTG-UHFFFAOYSA-N
COCC1=CC(=C(C(=C1)OC)O)C2=C(C(=CC(=C2)COC)OC)O
C18H22O6
COCC1=CC(=C(C(=C1)OC)O)C2=C(C(=CC(=C2)COC)OC)O
2-[2-hydroxy-3-methoxy-5-(methoxymethyl)phenyl]-6-methoxy-4-(methoxymethyl)phenol
3,3'-dimethoxy-5,5'-bis(methoxymethyl)-[1,1'-biphenyl]-2,2'-diol
{"alternativeParents":["CHEMONTID:0000190","CHEMONTID:0002542","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001167","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000041","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
null
null
InChI=1S/C31H30N2/c1-21-13-16-24(17-14-21)30-27-20-29(23-9-5-3-6-10-23)33(25-11-7-4-8-12-25)31(27)26-19-22(2)15-18-28(26)32-30/h3-19,27,29-32H,20H2,1-2H3/t27-,29?,30-,31+/m1/s1
BPSGCLIFHRYMTM-MGSYNPMBSA-N
[H][C@]12CC(N(C3=CC=CC=C3)[C@@]1([H])C1=CC(C)=CC=C1N[C@@H]2C1=CC=C(C)C=C1)C1=CC=CC=C1
C31H30N2
null
null
(3aR,4S,9bR)-8-methyl-4-(4-methylphenyl)-1,2-diphenyl-1H,2H,3H,3aH,4H,5H,9bH-pyrrolo[3,2-c]quinoline
null
null
null
InChI=1S/C9H5ClN.C5H5.2CO.Fe/c10-8-4-3-7-2-1-5-11-9(7)6-8;1-2-4-5-3-1;2*1-2;/h1,3-6H;1-5H;;;/q2*-1;;;+2
BPSOUYVRDVKLQZ-UHFFFAOYSA-N
[Fe++]1234([CH]5=[CH]1[CH-]2[CH]3=[CH]45)([C-]1=CC=NC2=C1C=CC(=C2)Cl)(C#[O])C#[O]
C16H10ClFeNO2
[Fe++]1234([CH]5=[CH]1[CH-]2[CH]3=[CH]45)([C-]1=CC=NC2=C1C=CC(=C2)Cl)(C#[O])C#[O]
null
4-[1,1-bis(hydroxymethyl)-1-ferrapentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexa-3,5-diene-1,1-bis(ylium)-2-uid-1-yl]-7-chloroquinolin-4-uide
null
null
null
InChI=1S/C24H21NO5S/c1-3-29-20-19-21(31-22(20)24(28)30-4-2)16-12-8-9-13-17(16)25(23(19)27)14-18(26)15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3
BPSPFEBMUWFYGH-UHFFFAOYSA-N
CCOC(=O)C1=C(OCC)C2=C(S1)C1=CC=CC=C1N(CC(=O)C1=CC=CC=C1)C2=O
C24H21NO5S
CCOC1=C(SC2=C1C(=O)N(C3=CC=CC=C32)CC(=O)C4=CC=CC=C4)C(=O)OCC
ethyl 3-ethoxy-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxylate
ethyl 3-ethoxy-4-oxo-5-(2-oxo-2-phenylethyl)-4H,5H-thieno[3,2-c]quinoline-2-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004298","CHEMONTID:0001716","CHEMONTID:0001715","CHEMONTID:0000344","CHEMONTID:0003671","CHEMONTID:0000321","CHEMONTID:0002017","CHEMONTID:0001160","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0003891","CHEMONTID:0001238","CHEMONTID:0000160","CHEMONTID:000...
{"jp":4,"wo":2,"cn":2,"ep":2,"ca":2,"us":4,"cr":1}
null
InChI=1S/C21H19BrN4O3S2/c1-4-29-24-12(2)14-7-15(9-16(22)8-14)18-19(27)25-5-6-30-21(25)26(20(18)28)11-17-10-23-13(3)31-17/h5-10H,4,11H2,1-3H3
BPSPRRLWIBRDQG-UHFFFAOYSA-N
CCON=C(C)C1=CC(Br)=CC(=C1)[C-]1C(=O)N2C=CSC2=[N+](CC2=CN=C(C)S2)C1=O
C21H19BrN4O3S2
null
null
6-{3-bromo-5-[1-(ethoxyimino)ethyl]phenyl}-8-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,7-dioxo-5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-6-ide
null
null
null
InChI=1S/C27H31F6N5O7/c1-15(39)35-8-3-2-5-19(23(41)36-43)38(13-21(34)40)24(42)25(6-4-7-25)20-12-22(37-45-20)44-14-16-9-17(26(28,29)30)11-18(10-16)27(31,32)33/h9-12,19,43H,2-8,13-14H2,1H3,(H2,34,40)(H,35,39)(H,36,41)/t19-/m1/s1
BPTBLRDVPQMFAS-LJQANCHMSA-N
CC(=O)NCCCC[C@@H](N(CC(N)=O)C(=O)C1(CCC1)C1=CC(OCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=NO1)C(=O)NO
C27H31F6N5O7
CC(=O)NCCCCC(N(CC(N)=O)C(=O)C1(CCC1)C1=CC(OCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=NO1)C(=O)NO
null
(2R)-2-{1-[1-(3-{[3,5-bis(trifluoromethyl)phenyl]methoxy}-1,2-oxazol-5-yl)cyclobutyl]-N-(carbamoylmethyl)formamido}-6-acetamido-N-hydroxyhexanamide
null
null
null
InChI=1S/C20H21ClFN5O2/c1-4-18(15-10-8-14(9-11-15)13(2)22)23-29-12-16-17(21)6-5-7-19(16)27-20(28)26(3)24-25-27/h5-11,13H,4,12H2,1-3H3
BPTBZXYRDIGXLZ-UHFFFAOYSA-N
CCC(=NOCC1=C(C=CC=C1Cl)N1N=NN(C)C1=O)C1=CC=C(C=C1)C(C)F
C20H21ClFN5O2
null
null
1-(3-chloro-2-{[({1-[4-(1-fluoroethyl)phenyl]propylidene}amino)oxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C9H17NO3/c1-3-12-9(13-4-2)7-8(11)5-6-10/h8-9,11H,3-5,7H2,1-2H3
BPTINIJBFRXFKW-UHFFFAOYSA-N
CCOC(CC(O)CC#N)OCC
C9H17NO3
CCOC(CC(CC#N)O)OCC
5,5-diethoxy-3-hydroxypentanenitrile
5,5-diethoxy-3-hydroxypentanenitrile
{"alternativeParents":["CHEMONTID:0000362","CHEMONTID:0001656","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001661","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000129","substituents":["Secondary alcohol","Nitrile",...
null
null
InChI=1S/C21H19BrFN3O5S/c1-13(2)26-21(28)19(20(27)25-15-8-9-16(22)17(23)10-15)18(11-24-26)31-32(29,30)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,25,27)
BPTJWZRRAFXDAS-UHFFFAOYSA-N
CC(C)N1N=CC(O[S](=O)(=O)CC2=CC=CC=C2)=C(C(=O)NC2=CC(F)=C(Br)C=C2)C1=O
C21H19BrFN3O5S
null
null
5-[(4-bromo-3-fluorophenyl)carbamoyl]-6-oxo-1-(propan-2-yl)-1,6-dihydropyridazin-4-yl phenylmethanesulfonate
null
null
null
InChI=1S/C14H19NO5/c1-3-5-12(6-4-2)19-14(16)20-13-9-7-11(8-10-13)15(17)18/h7-10,12H,3-6H2,1-2H3
BPTLRIXWVWXCBX-UHFFFAOYSA-N
CCCC(CCC)OC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
C14H19NO5
CCCC(CCC)OC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
heptan-4-yl (4-nitrophenyl) carbonate
heptan-4-yl 4-nitrophenyl carbonate
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004612","CHEMONTID:0001611","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003609"],"directParent":"CHEMONTID:0000036","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C24H29N5O2/c25-22-19-2-1-3-20(18(19)4-7-27-22)28-15-24-13-23(14-24,6-11-31-24)16-30-17-5-9-29-10-8-26-21(29)12-17/h1-4,7-8,10,17,28H,5-6,9,11-16H2,(H2,25,27)
BPTMNSRFYYSLNN-UHFFFAOYSA-N
NC1=NC=CC2=C1C=CC=C2NCC12CC(COC3CCN4C=CN=C4C3)(C1)CCO2
C24H29N5O2
null
null
N5-{[5-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-7-yloxy}methyl)-2-oxabicyclo[3.1.1]heptan-1-yl]methyl}isoquinoline-1,5-diamine
null
null
null
InChI=1S/C23H14ClF6N5S/c24-18-3-1-2-4-19(18)33-35-21(13-6-15(25)10-31-9-13)17-11-32-34-20(17)12-5-14(23(28,29)30)8-16(7-12)36-22(26)27/h1-11,22,33H,(H,32,34)
BPTMWFTVYPWVLT-UHFFFAOYSA-N
FC(F)SC1=CC(=CC(=C1)C(F)(F)F)C1=NNC=C1C(=NNC1=C(Cl)C=CC=C1)C1=CN=CC(F)=C1
C23H14ClF6N5S
null
null
3-{[2-(2-chlorophenyl)hydrazin-1-ylidene](3-{3-[(difluoromethyl)sulfanyl]-5-(trifluoromethyl)phenyl}-1H-pyrazol-4-yl)methyl}-5-fluoropyridine
null
null
null
InChI=1S/C20H19BrF2N8O2/c1-11-4-3-5-15(31-20(32)30(2)28-29-31)14(11)10-33-19(18(22)23)27-26-17(12-6-7-12)13-8-16(21)25-24-9-13/h3-5,8-9,12,18H,6-7,10H2,1-2H3
BPTMZGAZNWEXPN-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC(=NN=C(C2CC2)C2=CN=NC(Br)=C2)C(F)F)C(C)=CC=C1
C20H19BrF2N8O2
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[(6-bromopyridazin-4-yl)(cyclopropyl)methylidene]-2,2-difluoroethanehydrazonate
null
null
null
InChI=1S/C21H25N5O3S/c1-4-16-14(18-8-6-12-28-18)10-11-20(22-16)29-13-15-17(7-5-9-19(15)30-3)26-21(27)25(2)23-24-26/h5,7,9-11,18H,4,6,8,12-13H2,1-3H3
BPTNBSLDHIVJAH-UHFFFAOYSA-N
CCC1=NC(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)=CC=C1C1CCCO1
C21H25N5O3S
null
null
1-[2-({[6-ethyl-5-(oxolan-2-yl)pyridin-2-yl]oxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H30O4Si/c1-5-26-23-17-16-21(25)22(28-23)18-27-29(24(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-17,22-23H,5,18H2,1-4H3/t22-,23+/m1/s1
BPTQYLRDONJBGZ-PKTZIBPZSA-N
CCO[C@H]1O[C@H](CO[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)C(=O)C=C1
C24H30O4Si
CCOC1OC(CO[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)C(=O)C=C1
null
(2R,6S)-2-{[(tert-butyldiphenylsilyl)oxy]methyl}-6-ethoxy-3,6-dihydro-2H-pyran-3-one
null
null
null
InChI=1S/C20H22FN3O5/c1-10(25)22-11-4-5-23(7-11)16-14(21)6-12-15-18(16)29-9-20(2,3)24(15)8-13(17(12)26)19(27)28/h6,8,11H,4-5,7,9H2,1-3H3,(H,22,25)(H,27,28)
BPTWYNVBLPYKIZ-UHFFFAOYSA-N
CC(=O)NC1CCN(C1)C1=C(F)C=C2C(=O)C(=CN3C2=C1OCC3(C)C)C(O)=O
C20H22FN3O5
CC(=O)NC1CCN(C1)C1=C(F)C=C2C(=O)C(=CN3C2=C1OCC3(C)C)C(O)=O
null
6-(3-acetamidopyrrolidin-1-yl)-7-fluoro-2,2-dimethyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.0⁵,¹³]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
null
null
null
InChI=1S/C100H146N28O36/c101-33-77(140)115-19-1-8-59(115)94(158)124-45-52(131)28-68(124)89(153)108-38-81(144)119-23-5-12-63(119)98(162)126-47-55(134)31-71(126)92(156)110-40-80(143)118-22-4-11-62(118)96(160)123-44-51(130)27-67(123)88(152)106-36-76(139)113-58(16-18-84(147)148)86(150)114-57(15-17-73(102)136)85(149)107-37-...
BPTXLGUIXZGJFO-URSHCALKSA-N
NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H...
C100H146N28O36
null
null
(4S)-4-(2-{[(2S,4R)-1-[(2S)-1-(2-{[(2S,4R)-1-[(2S)-1-(2-{[(2S,4R)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]formamido}acetyl)pyrrolidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]formamido}acetyl)pyrrolidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]formamido}acetamido)-4-{[(1S)-3-carbamoyl-1-({2-...
null
null
null
InChI=1S/C34H39N3O3/c1-33(2,3)40-30(38)16-17-37-22-27-18-26-21-36-34(27,32(39)35-20-23-10-5-4-6-11-23)31(37)29(26)19-25-14-9-13-24-12-7-8-15-28(24)25/h4-15,21,26-27,29,31H,16-20,22H2,1-3H3,(H,35,39)/t26-,27+,29+,31-,34-/m0/s1
BPUCILLZZUUXTL-DOROUMLVSA-N
[H][C@]12CN(CCC(=O)OC(C)(C)C)[C@@]3([H])[C@H](CC4=CC=CC5=C4C=CC=C5)[C@@]([H])(C1)C=N[C@@]23C(=O)NCC1=CC=CC=C1
C34H39N3O3
null
null
tert-butyl 3-[(1R,2R,3S,6R,7S)-7-(benzylcarbamoyl)-2-[(naphthalen-1-yl)methyl]-4,8-diazatricyclo[4.3.1.0³,⁷]dec-8-en-4-yl]propanoate
null
null
null
InChI=1S/C21H16F2N2O3/c22-17-10-9-13(11-18(17)23)19-24-12-16(20(26)25(19)14-5-4-6-14)21(27)28-15-7-2-1-3-8-15/h1-3,7-12,14H,4-6H2
BPUDNKALDJAXCU-UHFFFAOYSA-N
FC1=C(F)C=C(C=C1)C1=NC=C(C(=O)OC2=CC=CC=C2)C(=O)N1C1CCC1
C21H16F2N2O3
null
null
phenyl 1-cyclobutyl-2-(3,4-difluorophenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/Al.ClP.H/c;1-2;
BPUGIIKYSPHMOB-UHFFFAOYSA-N
ClP=[AlH]
AlClHP
null
null
alumanylidene(chloro)phosphane
null
null
null
InChI=1S/C21H18BrFN2O3/c1-3-28-21(26)18-10-15(17-5-4-13(23)11-24-17)20-14-9-16(22)19(27-2)8-12(14)6-7-25(18)20/h4-5,8-11H,3,6-7H2,1-2H3
BPUIYPXHNINATL-UHFFFAOYSA-N
CCOC(=O)C1=CC(=C2N1CCC1=CC(OC)=C(Br)C=C21)C1=CC=C(F)C=N1
C21H18BrFN2O3
CCOC(=O)C1=CC(=C2N1CCC1=CC(OC)=C(Br)C=C21)C1=CC=C(F)C=N1
null
ethyl 9-bromo-1-(5-fluoropyridin-2-yl)-8-methoxy-5H,6H-pyrrolo[2,1-a]isoquinoline-3-carboxylate
null
null
null
InChI=1S/C23H27NO3/c1-6-18(23(25)26-5)14-20-15-19(11-10-17(20)4)22(7-2)24-27-21-12-8-16(3)9-13-21/h6,8-13,15H,7,14H2,1-5H3/b18-6+,24-22+
BPUKGGBEGFOFHB-WANHRCHUSA-N
CC\C(=N/OC1=CC=C(C)C=C1)C1=CC(C\C(=C/C)C(=O)OC)=C(C)C=C1
C23H27NO3
null
null
methyl (2E)-2-({2-methyl-5-[(1E)-1-[(4-methylphenoxy)imino]propyl]phenyl}methyl)but-2-enoate
null
null
null
InChI=1S/C22H31NO4/c1-2-3-4-5-6-7-8-9-10-15-20(24)27-17-16-23-21(25)18-13-11-12-14-19(18)22(23)26/h11-14H,2-10,15-17H2,1H3
BPUNBONLQAJKGW-UHFFFAOYSA-N
CCCCCCCCCCCC(=O)OCCN1C(=O)C2=CC=CC=C2C1=O
C22H31NO4
null
null
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl dodecanoate
null
null
null
InChI=1S/C22H20F2N2O5.C14H13ClN6O5S/c1-31-5-4-26-21(13-7-14(23)9-15(24)8-13)25-10-16(22(26)30)20(29)17-18(27)11-2-3-12(6-11)19(17)28;1-25-9-7-10(26-2)18-13(17-9)19-14(22)20-27(23,24)12-11(15)16-8-5-3-4-6-21(8)12/h7-12,27H,2-6H2,1H3;3-7H,1-2H3,(H2,17,18,19,20,22)
BPUNNOKEUBNKIR-UHFFFAOYSA-N
COC1=CC(OC)=NC(NC(=O)N[S](=O)(=O)C2=C(Cl)N=C3C=CC=CN23)=N1.COCCN1C(=O)C(=CN=C1C1=CC(F)=CC(F)=C1)C(=O)C1=C(O)C2CCC(C2)C1=O
C36H33ClF2N8O10S
null
null
2-(3,5-difluorophenyl)-5-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-3-(2-methoxyethyl)-3,4-dihydropyrimidin-4-one; 3-({2-chloroimidazo[1,2-a]pyridin-3-yl}sulfonyl)-1-(4,6-dimethoxypyrimidin-2-yl)urea
null
null
null
InChI=1S/C36H65BrO16/c37-5-6-39-7-8-40-9-10-41-11-12-42-13-14-43-15-16-44-17-18-45-19-20-46-21-22-47-23-24-48-25-26-49-27-28-50-29-30-51-31-32-52-33-34-53-36-4-2-1-3-35(36)38/h1-4,38H,5-34H2/p-1
BPUQFPVUTYAHCF-UHFFFAOYSA-M
[O-]C1=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCBr)C=CC=C1
C36H64BrO16
null
null
2-[(44-bromo-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxatetratetracontan-1-yl)oxy]benzen-1-olate
null
null
null
InChI=1S/CH.FH.W.2H/h2*1H;;;/q;;+1;;/p-1/i1D;;;2*1+1
BPUTXCAYFNMZAT-ZLBBWHAJSA-M
[2H]C#[W]([2H])([2H])F
CH3FW
null
null
fluorodihydrido(²H)methylidyne(²H₂)tungsten
null
null
null
InChI=1S/C21H18N2O3S/c1-21(2,20(24)25-3)27-19-10-11-23-13-18(19)26-17-9-8-14(12-22)15-6-4-5-7-16(15)17/h4-11,13H,1-3H3
BPVDLRSUZUZCCY-UHFFFAOYSA-N
COC(=O)C(C)(C)SC1=CC=NC=C1OC1=CC=C(C#N)C2=C1C=CC=C2
C21H18N2O3S
null
null
methyl 2-({3-[(4-cyanonaphthalen-1-yl)oxy]pyridin-4-yl}sulfanyl)-2-methylpropanoate
null
null
null
InChI=1S/C21H12ClF7N4O2S2/c1-32-19(34)33(31-30-32)14-3-2-4-16(37-21(27,28)29)11(14)8-35-15-6-5-10(7-12(15)20(24,25)26)18-17(23)13(22)9-36-18/h2-7,9H,8H2,1H3
BPVFGZNEDGQBCX-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(F)C(Cl)=CS2)C(F)(F)F)C(SC(F)(F)F)=CC=C1
C21H12ClF7N4O2S2
null
null
1-(2-{[4-(4-chloro-3-fluorothiophen-2-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-[(trifluoromethyl)sulfanyl]phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C64H106N18O23/c1-12-30(8)48(61(102)78-42(25-84)58(99)75-40(23-45(89)90)56(97)79-46(28(4)5)60(101)77-43(26-85)59(100)80-47(29(6)7)63(104)105)81-62(103)49(33(11)86)82-55(96)37(20-27(2)3)72-54(95)39(22-44(66)88)74-53(94)38(21-34-15-17-35(87)18-16-34)73-52(93)36(14-13-19-69-64(67)68)71-57(98)41(24-83)76-51(92)32(1...
BPVFZMVPLGWBQS-TZHRTQCUSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(O)=O
C64H106N18O23
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]propanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-hydroxybutanamido]-3-methylpentanamido]-3-...
null
null
null
InChI=1S/C21H15ClF6N6OS2/c1-3-36-18-16(32(2)17(35)11-4-6-13(7-5-11)37-21(26,27)28)31-19-30-15(22)14(10-33(18)19)34-9-12(8-29-34)20(23,24)25/h4-10H,3H2,1-2H3
BPVGOIIJHUUPPV-UHFFFAOYSA-N
CCSC1=C(N=C2N=C(Cl)C(=CN12)N1C=C(C=N1)C(F)(F)F)N(C)C(=O)C1=CC=C(SC(F)(F)F)C=C1
C21H15ClF6N6OS2
null
null
N-[7-chloro-3-(ethylsulfanyl)-6-[4-(trifluoromethyl)-1H-pyrazol-1-yl]imidazo[1,2-a]pyrimidin-2-yl]-N-methyl-4-[(trifluoromethyl)sulfanyl]benzamide
null
null
null
InChI=1S/C28H31F3N4O3/c29-28(30,31)20-8-10-21(11-9-20)34-15-13-33(14-16-34)18-19-17-22(27(38)35-12-4-3-6-24(19)35)26(37)32-23-5-1-2-7-25(23)36/h3-4,6,8-12,17,23,25,36H,1-2,5,7,13-16,18H2,(H,32,37)/t23-,25-/m1/s1
BPVHMMCXXSNQLE-ILBGXUMGSA-N
O[C@@H]1CCCC[C@H]1NC(=O)C1=CC(CN2CCN(CC2)C2=CC=C(C=C2)C(F)(F)F)=C2C=CC=CN2C1=O
C28H31F3N4O3
OC1CCCCC1NC(=O)C1=CC(CN2CCN(CC2)C2=CC=C(C=C2)C(F)(F)F)=C2C=CC=CN2C1=O
null
N-[(1R,2R)-2-hydroxycyclohexyl]-4-oxo-1-({4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-4H-quinolizine-3-carboxamide
null
null
null
InChI=1S/C19H17Cl2FN4S/c20-16-6-1-13(11-17(16)21)19-23-18(12-25-7-9-27-10-8-25)26(24-19)15-4-2-14(22)3-5-15/h1-6,11H,7-10,12H2
BPVJOFROJNFFOA-UHFFFAOYSA-N
FC1=CC=C(C=C1)N1N=C(N=C1CN1CCSCC1)C1=CC(Cl)=C(Cl)C=C1
C19H17Cl2FN4S
null
null
4-{[3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}thiomorpholine
null
null
null
InChI=1S/C22H24ClFN4O/c23-19-16(24)8-9-17-18(19)22(14-6-7-14,11-10-13-4-5-13)12-28(15-2-1-3-15)21(26-17)27-20(25)29/h8-9,13-15H,1-7,12H2,(H3,25,26,27,29)/t22-/m1/s1
BPVKJRVSZWDOKF-JOCHJYFZSA-N
NC(=O)NC1=NC2=CC=C(F)C(Cl)=C2[C@@](CN1C1CCC1)(C#CC1CC1)C1CC1
C22H24ClFN4O
NC(=O)NC1=NC2=CC=C(F)C(Cl)=C2C(CN1C1CCC1)(C#CC1CC1)C1CC1
null
[(5S)-6-chloro-3-cyclobutyl-5-cyclopropyl-5-(2-cyclopropylethynyl)-7-fluoro-4,5-dihydro-3H-1,3-benzodiazepin-2-yl]urea
null
null
null
InChI=1S/C31H37N5O3/c1-4-23(2)29(31(38)39-3)36(30(37)26-8-6-5-7-9-26)27-14-16-34(17-15-27)21-28-19-33-22-35(28)20-25-12-10-24(18-32)11-13-25/h5-13,19,22-23,27,29H,4,14-17,20-21H2,1-3H3/t23-,29-/m0/s1
BPVNAIXDUGHXJR-IADCTJSHSA-N
CC[C@H](C)[C@@H](C(=O)OC)N(C1CCN(CC1)CC2=CN=CN2CC3=CC=C(C=C3)C#N)C(=O)C4=CC=CC=C4
C31H37N5O3
CCC(C)C(C(=O)OC)N(C1CCN(CC1)CC2=CN=CN2CC3=CC=C(C=C3)C#N)C(=O)C4=CC=CC=C4
methyl (2S,3S)-2-[benzoyl-[1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperidin-4-yl]amino]-3-methylpentanoate
methyl (2S,3S)-2-{N-[1-({1-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl}methyl)piperidin-4-yl]-1-phenylformamido}-3-methylpentanoate
{"alternativeParents":["CHEMONTID:0000394","CHEMONTID:0000179","CHEMONTID:0001530","CHEMONTID:0000321","CHEMONTID:0001227","CHEMONTID:0003899","CHEMONTID:0000324","CHEMONTID:0000195","CHEMONTID:0002311","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0003416","CHEMONTID:0002239","CHEMONTID:0000362","CHEMONTID:000413...
null
null
InChI=1S/C18H15Cl2F3N6O/c1-27-7-11(16(25-27)17(22)23)18(30)28(10-2-3-10)6-9-4-12(19)15(20)13(5-9)29-8-14(21)24-26-29/h4-5,7-8,10,17H,2-3,6H2,1H3
BPVQROCONBUYHD-UHFFFAOYSA-N
CN1C=C(C(=O)N(CC2=CC(N3C=C(F)N=N3)=C(Cl)C(Cl)=C2)C2CC2)C(=N1)C(F)F
C18H15Cl2F3N6O
null
null
N-cyclopropyl-N-{[3,4-dichloro-5-(4-fluoro-1H-1,2,3-triazol-1-yl)phenyl]methyl}-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C87H150N30O30S/c1-44(100-69(130)49(14-3-7-29-88)104-72(133)53(18-11-33-98-86(94)95)103-68(129)48(92)25-27-65(93)125)67(128)102-50(15-4-8-30-89)70(131)105-52(17-6-10-32-91)73(134)109-56(36-46-21-23-47(124)24-22-46)76(137)110-58(38-119)78(139)108-55(26-28-66(126)127)75(136)106-51(16-5-9-31-90)71(132)107-54(19-12...
BPVUPRKSNJTENN-ZKLXBLPKSA-N
C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@...
C87H150N30O30S
null
null
(4S)-4-{[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-{[(2R)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]...
null
null
null
InChI=1S/C25H18ClF7N4O2S/c1-11-6-19(17(26)7-13(11)20-16(25(31,32)33)10-40-21(20)22(27)28)39-9-14-12(15-8-24(15,29)30)4-3-5-18(14)37-23(38)36(2)34-35-37/h3-7,10,15,22H,8-9H2,1-2H3
BPVVIBJXHRNGFJ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=CC=CC(C2CC2(F)F)=C1COC1=CC(C)=C(C=C1Cl)C1=C(SC=C1C(F)(F)F)C(F)F
C25H18ClF7N4O2S
null
null
1-[2-({2-chloro-4-[2-(difluoromethyl)-4-(trifluoromethyl)thiophen-3-yl]-5-methylphenoxy}methyl)-3-(2,2-difluorocyclopropyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H24ClF9N4O3S2/c1-4-9-37(10-5-2)43(40,41)18-7-6-8-35-19(18)38-13-36(3)16-12-17(15(25)11-14(16)20(38)39)42-24(33,34)22(28,29)21(26,27)23(30,31)32/h6-8,11-12H,4-5,9-10,13H2,1-3H3
BPVVPNVABRTNRV-UHFFFAOYSA-N
CCCN(CCC)[S](=O)(=O)C1=C(N=CC=C1)N1CN(C)C2=CC(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(Cl)C=C2C1=O
C24H24ClF9N4O3S2
null
null
2-{6-chloro-1-methyl-7-[(1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulfanyl]-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl}-N,N-dipropylpyridine-3-sulfonamide
null
null
null
InChI=1S/C17H14ClNO2/c1-11-2-7-16-15(8-11)19-17(20)13(10-21-16)9-12-3-5-14(18)6-4-12/h2-9H,10H2,1H3,(H,19,20)/b13-9+
BPVVRMGNPZLHEL-UKTHLTGXSA-N
CC1=CC2=C(C=C1)OC/C(=C\C3=CC=C(C=C3)Cl)/C(=O)N2
C17H14ClNO2
CC1=CC2=C(C=C1)OCC(=CC3=CC=C(C=C3)Cl)C(=O)N2
(3E)-3-[(4-chlorophenyl)methylidene]-7-methyl-5H-1,5-benzoxazepin-4-one
(3E)-3-[(4-chlorophenyl)methylidene]-7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one
{"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0000128","CHEMONTID:0001030","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000319","intermediateNodes":[...
null
null
InChI=1S/C20H16F2N6O2/c1-12-4-3-5-18(28-20(29)27(2)25-26-28)14(12)10-30-19-9-17(23-11-24-19)13-6-7-15(21)16(22)8-13/h3-9,11H,10H2,1-2H3
BPVWHIGPEDQCPO-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC=NC(=C2)C2=CC(F)=C(F)C=C2)C(C)=CC=C1
C20H16F2N6O2
null
null
1-[2-({[6-(3,4-difluorophenyl)pyrimidin-4-yl]oxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H17F2IN6OS/c1-3-13-7-16(20-9-14(24)8-15(11-27)28-20)18(25)10-22(13)34-12-17-19(26)5-4-6-21(17)32-23(33)31(2)29-30-32/h4-10H,3,12H2,1-2H3
BPVXXCOQXFISIM-UHFFFAOYSA-N
CCC1=C(SCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C(F)C(=C1)C1=CC(F)=CC(=N1)C#N
C23H17F2IN6OS
null
null
6-[5-ethyl-2-fluoro-4-({[2-iodo-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)phenyl]-4-fluoropyridine-2-carbonitrile
null
null
null
InChI=1S/C12H15ClN2O2S/c1-3-7-12(2,9-14)15-18(16,17)11-6-4-5-10(13)8-11/h4-6,8,15H,3,7H2,1-2H3
BPVYNEHEGUTRJQ-UHFFFAOYSA-N
CCCC(C)(N[S](=O)(=O)C1=CC(Cl)=CC=C1)C#N
C12H15ClN2O2S
null
null
3-chloro-N-(1-cyano-1-methylbutyl)benzene-1-sulfonamide
null
null
null
InChI=1S/C16H27O8P/c1-11(2)15(17)23-13(5)7-9-21-25(19,20)22-10-8-14(6)24-16(18)12(3)4/h13-14H,1,3,7-10H2,2,4-6H3,(H,19,20)
BPWBPLUOMHEPAR-UHFFFAOYSA-N
CC(CCOP(=O)(O)OCCC(C)OC(=O)C(=C)C)OC(=O)C(=C)C
C16H27O8P
CC(CCOP(=O)(O)OCCC(C)OC(=O)C(=C)C)OC(=O)C(=C)C
4-[hydroxy-[3-(2-methylprop-2-enoyloxy)butoxy]phosphoryl]oxybutan-2-yl 2-methylprop-2-enoate
bis({3-[(2-methylprop-2-enoyl)oxy]butoxy})phosphinic acid
{"alternativeParents":["CHEMONTID:0000346","CHEMONTID:0003626","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003459","intermediateNodes":["CHEMONTID:0003457"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000408","substi...
{"ep":4,"jp":1,"us":3,"wo":1}
null
InChI=1S/C44H77N17O17/c1-21(2)34(41(76)59-27(42(77)78)12-15-32(66)67)61-40(75)28(19-33(68)69)60-39(74)26(10-13-29(47)62)58-37(72)24(9-6-18-53-44(50)51)57-36(71)23(8-3-4-16-45)56-38(73)25(11-14-31(64)65)55-30(63)20-54-35(70)22(46)7-5-17-52-43(48)49/h21-28,34H,3-20,45-46H2,1-2H3,(H2,47,62)(H,54,70)(H,55,63)(H,56,73)(H,57...
BPWDTBSIKKELLY-NPQGAOCESA-N
CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C44H77N17O17
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-amino-5-carbamimidamidopentanamido]acetamido}-4-carboxybutanamido]hexanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-3-methylbutanamido]pentanedioic acid
null
null
null
InChI=1S/C21H15F2N3O4S2/c1-26-10-18(24-11-26)32(29,30)25-13-4-2-3-12(9-13)16-7-8-17(31-16)21(28)19-14(22)5-6-15(27)20(19)23/h2-11,25,27H,1H3
BPWHZPFCTAZPMO-UHFFFAOYSA-N
CN1C=C(N=C1)S(=O)(=O)NC2=CC=CC(=C2)C3=CC=C(S3)C(=O)C4=C(C=CC(=C4F)O)F
C21H15F2N3O4S2
Cn1cnc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4c(F)ccc(O)c4F)s3)c2)c1
N-[3-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]-1-methylimidazole-4-sulfonamide
N-{3-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl}-1-methyl-1H-imidazole-4-sulfonamide
{"intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670","CHEMONTID:0004296"],"alternativeParents":["CHEMONTID:0000038","CHEMONTID:0000321","CHEMONTID:0002774","CHEMONTID:0002775","CHEMONTID:0002017","CHEMONTID:0003481","CHEMONTID:0001100","CHEMONTID:0004646","CHEMONTID:0002311","CHEMONTID:0001585","CHEMONTID:0001...
{"wo":1,"ep":1,"us":1}
null
InChI=1S/C24H25NO2/c26-24(27)13-9-18-8-12-23(25-14-4-1-5-15-25)22(16-18)21-11-10-19-6-2-3-7-20(19)17-21/h2-3,6-8,10-12,16-17H,1,4-5,9,13-15H2,(H,26,27)
BPWJJWPVEKPPJQ-UHFFFAOYSA-N
OC(=O)CCC1=CC(C2=CC3=C(C=CC=C3)C=C2)=C(C=C1)N1CCCCC1
C24H25NO2
null
null
3-[3-(naphthalen-2-yl)-4-(piperidin-1-yl)phenyl]propanoic acid
null
null
null
InChI=1S/C34H20N2O10/c37-27-21-7-13-5-15-9-23-24(30(40)36(29(23)39)18-2-4-20-26(12-18)34(44)46-32(20)42)10-16(15)6-14(13)8-22(21)28(38)35(27)17-1-3-19-25(11-17)33(43)45-31(19)41/h1-6,11-12,21-24H,7-10H2
BPWLQLBRGAHZAW-UHFFFAOYSA-N
O=C1OC(=O)C2=CC(=CC=C12)N1C(=O)C2CC3=CC4=C(CC5C(C4)C(=O)N(C5=O)C4=CC=C5C(=O)OC(=O)C5=C4)C=C3CC2C1=O
C34H20N2O10
null
null
7,17-bis(1,3-dioxo-1,3-dihydro-2-benzofuran-5-yl)-7,17-diazapentacyclo[11.7.0.0³,¹¹.0⁵,⁹.0¹⁵,¹⁹]icosa-1,3(11),12-triene-6,8,16,18-tetrone
null
null
null
InChI=1S/C20H23NO3.C14H15Cl2N3OS/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17;15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h5-12,16H,13H2,1-4H3;1-4,9,20H,5-8H2,(H,17,18,21)/t16-;/m1./s1
BPWMJEVEOSJTFX-PKLMIRHRSA-N
OC(CN1N=CNC1=S)(CC1=C(Cl)C=CC=C1)C1(Cl)CC1.COC(=O)[C@@H](C)N(C(=O)CC1=CC=CC=C1)C1=C(C)C=CC=C1C
C34H38Cl2N4O4S
null
null
1-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione; methyl (2R)-2-[N-(2,6-dimethylphenyl)-2-phenylacetamido]propanoate
null
null
null