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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/C21H17ClF4N6OS/c1-11-7-18(31-9-16(23)12(2)27-31)15(22)8-19(11)34-10-13-14(21(24,25)26)5-4-6-17(13)32-20(33)30(3)28-29-32/h4-9H,10H2,1-3H3
BBFCBOOKPFLAAK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(C)C=C(N3C=C(F)C(C)=N3)C(Cl)=C2)C(=CC=C1)C(F)(F)F
C21H17ClF4N6OS
null
null
1-[2-({[5-chloro-4-(4-fluoro-3-methyl-1H-pyrazol-1-yl)-2-methylphenyl]sulfanyl}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C9H9ClF3N3O/c1-4-6(17)3-16(4)7-5(9(11,12)13)2-14-8(10)15-7/h2,4,6,17H,3H2,1H3/t4-,6+/m0/s1
BBFCJWWGWIMQTR-UJURSFKZSA-N
C[C@H]1[C@@H](CN1C2=NC(=NC=C2C(F)(F)F)Cl)O
C9H9ClF3N3O
CC1C(CN1C2=NC(=NC=C2C(F)(F)F)Cl)O
(2S,3R)-1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-2-methylazetidin-3-ol
(2S,3R)-1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-2-methylazetidin-3-ol
null
null
null
InChI=1S/C14H18O/c1-2-13-12(10-14(13)15)9-8-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13-/m0/s1
BBFCZCROVAIBHX-STQMWFEESA-N
CC[C@H]1[C@@H](CCC2=CC=CC=C2)CC1=O
C14H18O
CCC1C(CCC2=CC=CC=C2)CC1=O
null
(2S,3S)-2-ethyl-3-(2-phenylethyl)cyclobutan-1-one
null
null
null
InChI=1S/C29H36ClN5O4S2/c1-4-39-27(37)29(38)8-10-35(11-9-29)25-21(30)13-20(14-31-25)26(36)33-28-32-24(22-12-18(2)17-40-22)23(41-28)16-34(3)15-19-6-5-7-19/h12-14,17,19,38H,4-11,15-16H2,1-3H3,(H,32,33,36)
BBFDHMJONYAGBN-UHFFFAOYSA-N
CCOC(=O)C1(O)CCN(CC1)C1=NC=C(C=C1Cl)C(=O)NC1=NC(=C(CN(C)CC2CCC2)S1)C1=CC(C)=CS1
C29H36ClN5O4S2
null
null
ethyl 1-{3-chloro-5-[(5-{[(cyclobutylmethyl)(methyl)amino]methyl}-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl)carbamoyl]pyridin-2-yl}-4-hydroxypiperidine-4-carboxylate
null
null
null
InChI=1S/C12H12ClNO/c13-12-9-5-6-14-10(9)3-4-11(12)15-7-8-1-2-8/h3-6,8,14H,1-2,7H2
BBFFYKQGRBCIBE-UHFFFAOYSA-N
C1CC1COC2=C(C3=C(C=C2)NC=C3)Cl
C12H12ClNO
C1CC1COC2=C(C3=C(C=C2)NC=C3)Cl
4-chloro-5-(cyclopropylmethoxy)-1H-indole
4-chloro-5-(cyclopropylmethoxy)-1H-indole
{"alternativeParents":["CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0001030","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002497","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"de":1,"ep":2,"tw":1,"us":1,"wo":1}
null
InChI=1S/C27H26Cl2N2O10/c1-5-7-8-11-39-24(35)25(40-23(34)16-9-10-21(32)20(14-16)31(37)38)41-26(36)30(27(3,4)6-2)22(33)17-12-18(28)15-19(29)13-17/h2,9-10,12-15,25,32H,5,7-8,11H2,1,3-4H3
BBFFZQUTTYWJSG-UHFFFAOYSA-N
CCCCCOC(=O)C(OC(=O)N(C(=O)C1=CC(Cl)=CC(Cl)=C1)C(C)(C)C#C)OC(=O)C1=CC(=C(O)C=C1)[N](=O)=O
C27H26Cl2N2O10
null
null
pentyl 2-{[(3,5-dichlorobenzoyl)(2-methylbut-3-yn-2-yl)carbamoyl]oxy}-2-(4-hydroxy-3-nitrobenzoyloxy)acetate
null
null
null
InChI=1S/C20H13N/c1-2-6-14-12-17-15(11-13(14)5-1)9-10-19-20(17)16-7-3-4-8-18(16)21-19/h1-12,21H
BBFHREQEYXXOMK-UHFFFAOYSA-N
N1C2=CC=CC=C2C2=C1C=CC1=CC3=CC=CC=C3C=C21
C20H13N
C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3C5=CC=CC=C5N4
5H-naphtho[2,3-c]carbazole
5H-naphtho[2,3-c]carbazole
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000210","CHEMONTID:0002497","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0004150"],"substituents":["Anthracene","Carbazole","Indole or derivatives","Indole","Heteroaromatic compound","Pyrrole","Az...
{"us":1}
null
InChI=1S/C20H15FN2O2/c21-18-9-7-16(8-10-18)19-13-15(11-12-22-19)2-1-14-3-5-17(6-4-14)20(24)23-25/h1-13,25H,(H,23,24)/b2-1+
BBFLNCZPAUIIKL-OWOJBTEDSA-N
C1=CC(=CC=C1/C=C/C2=CC(=NC=C2)C3=CC=C(C=C3)F)C(=O)NO
C20H15FN2O2
O=C(NO)c1ccc(/C=C/c2ccnc(-c3ccc(F)cc3)c2)cc1
4-[(E)-2-[2-(4-fluorophenyl)pyridin-4-yl]ethenyl]-N-hydroxybenzamide
4-[(E)-2-[2-(4-fluorophenyl)pyridin-4-yl]ethenyl]-N-hydroxybenzamide
null
null
null
InChI=1S/C14H13NO/c16-14(12-7-3-1-4-8-12)11-15-13-9-5-2-6-10-13/h1-10,15H,11H2/i2D,5D,6D,9D,10D
BBFMQHFJAVOYJI-OUHXUHDZSA-N
[2H]C1=C([2H])C([2H])=C(NCC(=O)C2=CC=CC=C2)C([2H])=C1[2H]
C14H13NO
null
null
1-phenyl-2-{[(2,3,4,5,6-²H₅)phenyl]amino}ethan-1-one
null
null
null
InChI=1S/C20H26F6N2O/c1-11-7-16(14(19(21,22)23)9-15(11)27-10-28(5)6)29-17(20(24,25)26)12-8-13(12)18(2,3)4/h7,9-10,12-13,17H,8H2,1-6H3
BBFONNBKKBWFSY-UHFFFAOYSA-N
CN(C)C=NC1=CC(=C(OC(C2CC2C(C)(C)C)C(F)(F)F)C=C1C)C(F)(F)F
C20H26F6N2O
null
null
N'-{4-[1-(2-tert-butylcyclopropyl)-2,2,2-trifluoroethoxy]-2-methyl-5-(trifluoromethyl)phenyl}-N,N-dimethylmethanimidamide
null
null
null
InChI=1S/C19H18BrNO4S/c1-9-4-12(20)5-10(2)17(9)18-16(22)6-13(19(18)23)11(3)14-7-26-8-15(14)21(24)25/h4-5,7-8,11,13,18H,6H2,1-3H3
BBFTXFBHLDZCGX-UHFFFAOYSA-N
CC(C1CC(=O)C(C1=O)C1=C(C)C=C(Br)C=C1C)C1=CSC=C1[N](=O)=O
C19H18BrNO4S
null
null
2-(4-bromo-2,6-dimethylphenyl)-4-[1-(4-nitrothiophen-3-yl)ethyl]cyclopentane-1,3-dione
null
null
null
InChI=1S/C9H8Cl2O3.C5H13ClN/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11;1-7(2,3)5-4-6/h2-5H,1H3,(H,12,13);4-5H2,1-3H3/q;+1/p-1
BBFUEEAYMAGAFV-UHFFFAOYSA-M
C[N+](C)(C)CCCl.CC(OC1=C(Cl)C=C(Cl)C=C1)C([O-])=O
C14H20Cl3NO3
null
null
(2-chloroethyl)trimethylazanium 2-(2,4-dichlorophenoxy)propanoate
null
null
null
InChI=1S/C27H30N2O3S/c1-16(21-15-28-22-5-2-4-20(26(21)22)23-6-3-7-33-23)8-24(30)29-18-9-17-10-19(29)13-27(11-17,12-18)14-25(31)32/h2-7,15-19,28H,8-14H2,1H3,(H,31,32)
BBFYJMXGWUYQPN-UHFFFAOYSA-N
CC(CC(=O)N1C2CC3CC1CC(C3)(C2)CC(=O)O)C4=CNC5=CC=CC(=C54)C6=CC=CS6
C27H30N2O3S
CC(CC(=O)N1C2CC3CC1CC(C3)(C2)CC(=O)O)C4=CNC5=CC=CC(=C54)C6=CC=CS6
2-[2-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]acetic acid
2-(2-{3-[4-(thiophen-2-yl)-1H-indol-3-yl]butanoyl}-2-azatricyclo[3.3.1.1³,⁷]decan-5-yl)acetic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004196","CHEMONTID:0000335","CHEMONTID:0002257","CHEMONTID:0002448","CHEMONTID:0000097","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000...
{"wo":1,"us":1}
null
InChI=1S/C25H30ClF2NS2/c1-5-20(10-6-8-17(2)3)31-24(29-19-12-13-22(27)23(28)16-19)14-15-30-25-18(4)9-7-11-21(25)26/h7,9,11-17,20H,5-6,8,10H2,1-4H3/b15-14+,29-24?
BBGBCGZHGNHHGN-AGNMECPDSA-N
CCC(CCCC(C)C)SC(\C=C\SC1=C(C)C=CC=C1Cl)=NC1=CC(F)=C(F)C=C1
C25H30ClF2NS2
null
null
(2E)-3-[(2-chloro-6-methylphenyl)sulfanyl]-N-(3,4-difluorophenyl)-1-[(7-methyloctan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C21H23ClFN7O2/c1-13(6-8-26-21(31)24-2)27-19-11-14(10-18(23)30(19)32)17-7-9-25-20(29-17)28-16-5-3-4-15(22)12-16/h3-5,7,9-13,27H,6,8H2,1-2H3,(H2,24,26,31)(H,25,28,29)
BBGDRMQCKLJGBC-UHFFFAOYSA-N
CNC(=O)NCCC(C)NC1=CC(=CC(F)=[N]1=O)C1=NC(NC2=CC(Cl)=CC=C2)=NC=C1
C21H23ClFN7O2
null
null
1-{3-[(4-{2-[(3-chlorophenyl)amino]pyrimidin-4-yl}-6-fluoro-1-oxo-1λ⁵-pyridin-2-yl)amino]butyl}-3-methylurea
null
null
null
InChI=1S/C23H20BrClN4O4/c1-5-14-7-6-8-18(29-23(30)28(3)26-27-29)16(14)12-32-20-9-13(2)15(10-17(20)25)19-11-21(31-4)22(24)33-19/h5-11H,1,12H2,2-4H3
BBGHZNPZMOXGFY-UHFFFAOYSA-N
COC1=C(Br)OC(=C1)C1=CC(Cl)=C(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)C=C1C
C23H20BrClN4O4
null
null
1-(2-{[4-(5-bromo-4-methoxyfuran-2-yl)-2-chloro-5-methylphenoxy]methyl}-3-ethenylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H27FN6/c1-11-9-13(7-8-14(11)10-25(5)6)12(2)21-17-23-15(18(3,4)19)22-16(20)24-17/h7-9,12H,10H2,1-6H3,(H3,20,21,22,23,24)
BBGNHWJNBOEAQZ-UHFFFAOYSA-N
CC(NC1=NC(N)=NC(=N1)C(C)(C)F)C1=CC(C)=C(CN(C)C)C=C1
C18H27FN6
null
null
N2-(1-{4-[(dimethylamino)methyl]-3-methylphenyl}ethyl)-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C26H31ClN4O7/c1-14-7-5-6-8-17(14)18(38-16-9-11-37-12-10-16)13-30-22-19(20(27)21(29-22)25(34)36-4)24(33)31(26(30)35)15(2)23(32)28-3/h5-8,15-16,18,29H,9-13H2,1-4H3,(H,28,32)
BBGQTALEKHMIFU-UHFFFAOYSA-N
CNC(=O)C(C)N1C(=O)N(CC(OC2CCOCC2)C2=C(C)C=CC=C2)C2=C(C(Cl)=C(N2)C(=O)OC)C1=O
C26H31ClN4O7
null
null
methyl 5-chloro-3-[1-(methylcarbamoyl)ethyl]-1-[2-(2-methylphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
null
null
null
InChI=1S/C14H13NO.C3H5.Pd/c1-11-6-8-13(9-7-11)15-10-12-4-2-3-5-14(12)16;1-3-2;/h2-10,16H,1H3;3H,1-2H2;/q;-1;+2/p-1
BBGSLNIUNLZAOF-UHFFFAOYSA-M
CC1=CC=C(C=C1)[N]1=CC2=CC=CC=C2[O-][Pd++]112[CH2-][CH]1=[CH2]2
C17H17NOPd
null
null
3-(4-methylphenyl)-1H-spiro[benzo[e]1λ³-oxa-3λ⁵-aza-2-palladacyclohexane-2,1'-bicyclo[1.1.0]butan]-2'-ene-2,2-bis(ylium)-1-id-4'-uide
null
null
null
InChI=1S/C19H17BrN2O4.C7H3I2NO/c1-4-25-19(24)26-17-11(2)21-22(3)18(23)16(17)14-9-10-15(20)13-8-6-5-7-12(13)14;8-5-1-4(3-10)2-6(9)7(5)11/h5-10H,4H2,1-3H3;1-2,11H
BBGVFKOYYGGUOL-UHFFFAOYSA-N
OC1=C(I)C=C(C=C1I)C#N.CCOC(=O)OC1=C(C(=O)N(C)N=C1C)C1=CC=C(Br)C2=C1C=CC=C2
C26H20BrI2N3O5
null
null
4-hydroxy-3,5-diiodobenzonitrile; 5-(4-bromonaphthalen-1-yl)-1,3-dimethyl-6-oxo-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C21H19FN8O2/c1-10-4-18(21(32)27-17-3-2-11(5-15(17)22)19(31)8-23)30(29-10)12-6-13-14(16(24)7-12)9-26-28-20(13)25/h2-7,9H,8,23-24H2,1H3,(H2,25,28)(H,27,32)
BBHBIEODPJRXBS-UHFFFAOYSA-N
CC1=NN(C(=C1)C(=O)NC1=C(F)C=C(C=C1)C(=O)CN)C1=CC2=C(C=NN=C2N)C(N)=C1
C21H19FN8O2
null
null
N-[4-(2-aminoacetyl)-2-fluorophenyl]-1-(4,8-diaminophthalazin-6-yl)-3-methyl-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C33H33N3O5S.ClH/c1-5-41-33(38)27-21-36(19-24-10-6-7-11-28(24)40-4)32-29(30(27)37)26(20-35(2)18-22-9-8-16-34-17-22)31(42-32)23-12-14-25(39-3)15-13-23;/h6-17,21H,5,18-20H2,1-4H3;1H
BBHCFPVHJOQOPO-UHFFFAOYSA-N
Cl.CCOC(=O)C1=CN(CC2=C(OC)C=CC=C2)C2=C(C(CN(C)CC3=CN=CC=C3)=C(S2)C2=CC=C(OC)C=C2)C1=O
C33H34ClN3O5S
null
null
ethyl 2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-3-({methyl[(pyridin-3-yl)methyl]amino}methyl)-4-oxo-4H,7H-thieno[2,3-b]pyridine-5-carboxylate hydrochloride
null
null
null
InChI=1S/C29H27NO7/c1-31-21-10-16-8-20(27-18-12-24-23(36-14-37-24)9-15(18)6-7-30-27)19-13-25(33-3)28(34-4)29(35-5)26(19)17(16)11-22(21)32-2/h8-13H,6-7,14H2,1-5H3
BBHCJZPMKRPQQE-UHFFFAOYSA-N
COC1=CC2=CC(=C3C=C(OC)C(OC)=C(OC)C3=C2C=C1OC)C1=NCCC2=C1C=C1OCOC1=C2
C29H27NO7
null
null
5-(2,3,5,6,7-pentamethoxyphenanthren-9-yl)-2H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline
null
null
null
InChI=1S/C32H24/c1-2-6-22-21(5-1)29-25-17-9-10-18-15-16-20-12-11-19(14-13-17)27-28(20)32(30(22)26(18)25)24-8-4-3-7-23(24)31(27)29/h1-12,29-32H,13-16H2
BBHDUQFMOZELLH-UHFFFAOYSA-N
C1CC2=C3C4C5C6=CC=CC=C6C6C(C7=CC=CC=C47)C3=C(CCC3=C6C5=C1C=C3)C=C2
C32H24
C1CC2=C3C4C5C6=CC=CC=C6C6C(C7=CC=CC=C47)C3=C(CCC3=C6C5=C1C=C3)C=C2
null
nonacyclo[20.8.2.0²,¹¹.0³,²⁸.0⁴,¹⁹.0⁵,¹⁰.0¹²,²¹.0¹³,¹⁸.0²⁰,²⁵]dotriaconta-1,3(28),5,7,9,13,15,17,20(25),21,23,29-dodecaene
null
null
null
InChI=1S/C16H14F4N6O5/c1-8-4-3-5-10(26-16(27)25(2)23-24-26)9(8)7-28-15(29-14(19)20)22-31-12-6-11(13(17)18)30-21-12/h3-6,13-14H,7H2,1-2H3
BBHIJPGPOGFENT-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC(OC(F)F)=NOC2=NOC(=C2)C(F)F)C(C)=CC=C1
C16H14F4N6O5
CN1N=NN(C1=O)C1=C(COC(OC(F)F)=NOC2=NOC(=C2)C(F)F)C(C)=CC=C1
null
1-(2-{[(difluoromethoxy)({[5-(difluoromethyl)-1,2-oxazol-3-yl]oxy}imino)methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H18N8O/c1-4-25-13(5-8(2)24-25)17-19-16(22-23-17)12-7-10(15(18)26)6-11-9(3)20-21-14(11)12/h5-7H,4H2,1-3H3,(H2,18,26)(H,20,21)(H,19,22,23)
BBHJUZKPVLJZTD-UHFFFAOYSA-N
CCN1C(=CC(=N1)C)C2=NC(=NN2)C3=CC(=CC4=C(NN=C34)C)C(=O)N
C17H18N8O
CCN1C(=CC(=N1)C)C2=NC(=NN2)C3=CC(=CC4=C(NN=C34)C)C(=O)N
7-[5-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-3-methyl-2H-indazole-5-carboxamide
7-[5-(1-ethyl-3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]-3-methyl-1H-indazole-5-carboxamide
null
null
null
InChI=1S/C20H15BrO4/c1-10-8-15(22)17-18(23-3)11(2)19-16(20(17)25-10)14(9-24-19)12-4-6-13(21)7-5-12/h4-9H,1-3H3
BBHOYGKDGQAQJP-UHFFFAOYSA-N
COC1=C(C)C2=C(C(=CO2)C2=CC=C(Br)C=C2)C2=C1C(=O)C=C(C)O2
C20H15BrO4
null
null
9-(4-bromophenyl)-5-methoxy-2,6-dimethyl-4H-furo[2,3-h]chromen-4-one
null
null
null
InChI=1S/C52H77N11O16S/c1-28(2)24-37(61-48(74)36(18-20-43(68)69)59-50(76)38(26-31-13-15-32(64)16-14-31)60-45(71)33(54)21-23-80-4)49(75)62-39(25-30-10-6-5-7-11-30)51(77)58-35(17-19-42(66)67)47(73)57-34(12-8-9-22-53)46(72)56-29(3)44(70)63-40(52(78)79)27-41(55)65/h5-7,10-11,13-16,28-29,33-40,64H,8-9,12,17-27,53-54H2,1-4H3...
BBHSEDXJRDVRHI-CGABXJHWSA-N
CSCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(O)=O
C52H77N11O16S
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-(4-hydroxyphenyl)propanamido]butanoic acid
null
null
null
InChI=1S/C47H90O5Si3/c1-16-49-39(29-26-34(11)12)35(13)42-44(48)45(52-55(23-8,24-9)25-10)43-37-28-27-36-32-40(50-53(17-2,18-3)19-4)41(51-54(20-5,21-6)22-7)33-47(36,15)38(37)30-31-46(42,43)14/h16,26,29,34-45,48H,1,17-25,27-28,30-33H2,2-15H3/b29-26-/t35-,36+,37-,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+/m1/s1
BBHSWNXTMXAMSS-KJGLXLTHSA-N
[H][C@]1([C@H](C)[C@@H](OC=C)\C=C/C(C)C)[C@@H](O)[C@H](O[Si](CC)(CC)CC)[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](O[Si](CC)(CC)CC)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)O[Si](CC)(CC)CC
C47H90O5Si3
null
null
(1R,2R,3R,3aS,3bR,5aS,7S,8S,9aS,9bS,11aR)-1-[(2S,3S,4Z)-3-(ethenyloxy)-6-methylhept-4-en-2-yl]-9a,11a-dimethyl-3,7,8-tris[(triethylsilyl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-2-ol
null
null
null
InChI=1S/C19H22Cl3N3O/c1-3-4-5-6-7-15-17(19(22)25-24-18(15)21)14-9-8-13(12-16(14)20)26-11-10-23-2/h3,8-9,12,23H,1,4-7,10-11H2,2H3
BBHUGIOTHCOTBQ-UHFFFAOYSA-N
CNCCOC1=CC(Cl)=C(C=C1)C1=C(Cl)N=NC(Cl)=C1CCCCC=C
C19H22Cl3N3O
null
null
(2-{3-chloro-4-[3,6-dichloro-5-(hex-5-en-1-yl)pyridazin-4-yl]phenoxy}ethyl)(methyl)amine
null
null
null
InChI=1S/C36H60O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-22-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,23,25,34,37H,3-4,6,8-10,12,14-15,18,21-22,24,26-33H2,1-2H3/b7-5-,13-11-,17-16-,20-19-,25-23-/t34-/m0/s1
BBHULGPKYCCBME-AXCVOLLUSA-N
CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
C36H60O5
CCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC
[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
(2S)-1-hydroxy-3-(tridecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
{"alternativeParents":["CHEMONTID:0000324","CHEMONTID:0000346","CHEMONTID:0001238","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001644","intermediateNodes":["CHEMONTID:0001129"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds...
null
null
InChI=1S/C20H13BrF4N6O2/c1-33-13-5-2-11(3-6-13)31-17(28-19(21)29-31)18(32)27-15-7-4-12(10-14(15)22)30-16(8-9-26-30)20(23,24)25/h2-10H,1H3,(H,27,32)
BBHWOZLZSCBBBF-UHFFFAOYSA-N
COC1=CC=C(C=C1)N1N=C(Br)N=C1C(=O)NC1=C(F)C=C(C=C1)N1N=CC=C1C(F)(F)F
C20H13BrF4N6O2
null
null
3-bromo-N-{2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}-1-(4-methoxyphenyl)-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C32H32N6O3/c1-41-32(40)29-28(19-34)37-38(26-11-6-7-21(17-26)18-33)30(29)31(39)36-25-15-13-22(14-16-25)27-12-5-2-8-23(27)20-35-24-9-3-4-10-24/h2,5-8,11-17,24,35H,3-4,9-10,18,20,33H2,1H3,(H,36,39)
BBHYWEHNVZHLMT-UHFFFAOYSA-N
COC(=O)C1=C(N(N=C1C#N)C1=CC(CN)=CC=C1)C(=O)NC1=CC=C(C=C1)C1=C(CNC2CCCC2)C=CC=C1
C32H32N6O3
COC(=O)C1=C(N(N=C1C#N)C1=CC(CN)=CC=C1)C(=O)NC1=CC=C(C=C1)C1=C(CNC2CCCC2)C=CC=C1
null
methyl 1-[3-(aminomethyl)phenyl]-3-cyano-5-({2'-[(cyclopentylamino)methyl]-[1,1'-biphenyl]-4-yl}carbamoyl)-1H-pyrazole-4-carboxylate
null
null
null
InChI=1S/C54H35N3O/c1-3-12-36(13-4-1)37-22-26-41(27-23-37)55(40-14-5-2-6-15-40)42-28-30-43(31-29-42)56-48-18-8-7-16-44(48)45-32-24-38(34-50(45)56)39-25-33-46-47-17-11-21-53-54(47)57(51(46)35-39)49-19-9-10-20-52(49)58-53/h1-35H
BBIDEEDPJZEVMG-UHFFFAOYSA-N
O1C2=C3N(C4=CC(=CC=C4C3=CC=C2)C2=CC=C3C(=C2)N(C2=CC=CC=C32)C2=CC=C(C=C2)N(C2=CC=CC=C2)C2=CC=C(C=C2)C2=CC=CC=C2)C2=CC=CC=C12
C54H35N3O
null
null
N-[4-(2-{13-oxa-1-azapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-4-yl}-9H-carbazol-9-yl)phenyl]-N-phenyl-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C24H21ClF2N2O3/c25-16-10-8-15(9-11-16)24-19(14-5-2-1-3-6-14)20(29-13-18(26)27)22(30)23(24,31)21-17(32-24)7-4-12-28-21/h1-12,18-20,22,29-31H,13H2/t19-,20-,22-,23+,24+/m1/s1
BBIDPMUZFZZSFZ-VEEZHQPXSA-N
O[C@@H]1[C@H](NCC(F)F)[C@@H](C2=CC=CC=C2)[C@@]2(OC3=CC=CN=C3[C@]12O)C1=CC=C(Cl)C=C1
C24H21ClF2N2O3
null
null
(2S,3R,4R,5R,6R)-6-(4-chlorophenyl)-4-[(2,2-difluoroethyl)amino]-5-phenyl-7-oxa-12-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol
null
null
null
InChI=1S/C20H15F8N3O6/c1-33-18(16(32)30-9-10-2-3-29-15(4-10)34-17(21)22)8-14(31-37-18)11-5-12(35-19(23,24)25)7-13(6-11)36-20(26,27)28/h2-7,17H,8-9H2,1H3,(H,30,32)
BBIDUBFIHCSYNN-UHFFFAOYSA-N
COC1(CC(=NO1)C1=CC(OC(F)(F)F)=CC(OC(F)(F)F)=C1)C(=O)NCC1=CC=NC(OC(F)F)=C1
C20H15F8N3O6
null
null
3-[3,5-bis(trifluoromethoxy)phenyl]-N-{[2-(difluoromethoxy)pyridin-4-yl]methyl}-5-methoxy-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C31H36O6/c1-4-12-29(32)35-22-28(37-30(33)13-5-2)23-36-31(24-14-8-6-9-15-24,25-16-10-7-11-17-25)26-18-20-27(34-3)21-19-26/h6-11,14-21,28H,4-5,12-13,22-23H2,1-3H3
BBIDXGKQECXKKZ-UHFFFAOYSA-N
CCCC(=O)OCC(COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=C(OC)C=C1)OC(=O)CCC
C31H36O6
CCCC(=O)OCC(COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=C(OC)C=C1)OC(=O)CCC
null
1-(butanoyloxy)-3-[(4-methoxyphenyl)diphenylmethoxy]propan-2-yl butanoate
null
null
null
InChI=1S/C20H14F6N6O4S3/c1-10-16(39(34,35)20(24,25)26)11(6-7-27-10)13-9-37-17(28-13)36-8-12-14(32-18(33)31(2)29-30-32)4-3-5-15(12)38-19(21,22)23/h3-7,9H,8H2,1-2H3
BBIFRQDDIZAXMD-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=CC=NC(C)=C2[S](=O)(=O)C(F)(F)F)C(SC(F)(F)F)=CC=C1
C20H14F6N6O4S3
CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=CC=NC(C)=C2S(=O)(=O)C(F)(F)F)C(SC(F)(F)F)=CC=C1
null
1-methyl-4-[2-({[4-(2-methyl-3-trifluoromethanesulfonylpyridin-4-yl)-1,3-thiazol-2-yl]oxy}methyl)-3-[(trifluoromethyl)sulfanyl]phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H24O3/c1-20-9-8-14-13-7-6-12(23-2)10-16(13)18(21)11-15(14)17(20)4-3-5-19(20)22/h6-7,10,14-15,17H,3-5,8-9,11H2,1-2H3/t14-,15+,17+,20+/m1/s1
BBIHVGFZIDUUAL-KKUIAWNKSA-N
[H][C@]12CC[C@]3(C)C(=O)CCC[C@@]3([H])[C@@]1([H])CC(=O)C1=CC(OC)=CC=C21
C20H24O3
null
null
(4aS,4bS,10bS,12aS)-8-methoxy-12a-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysene-1,6-dione
null
null
null
InChI=1S/C47H70N10O13S/c1-24(2)17-30(40(62)52-31(18-25(3)4)43(65)57-39(27(6)59)47(69)70)51-41(63)33(20-29-15-11-8-12-16-29)53-45(67)35(23-71)55-42(64)34(21-36(49)60)54-46(68)38(26(5)58)56-44(66)32(50-37(61)22-48)19-28-13-9-7-10-14-28/h7-16,24-27,30-35,38-39,58-59,71H,17-23,48H2,1-6H3,(H2,49,60)(H,50,61)(H,51,63)(H,52,6...
BBIIGIZSRDQBHI-HMHZWXIBSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C47H70N10O13S
null
null
(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-(2-aminoacetamido)-3-phenylpropanamido]-3-hydroxybutanamido]-3-carbamoylpropanamido]-3-sulfanylpropanamido]-3-phenylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/Pb/q+13
BBIJZKWJYDEKMQ-UHFFFAOYSA-N
[Pb+13]
Pb
null
null
λ¹³-lead(13+) ion
null
null
null
InChI=1S/C17H14F4N2O3S3/c1-3-29(25,26)13-8-22-7-12(28(2)24)14(13)15(18)16-23-10-6-9(17(19,20)21)4-5-11(10)27-16/h4-8,15H,3H2,1-2H3
BBILRNYCGRUHRE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=CN=CC(=C1C(F)C1=NC2=CC(=CC=C2S1)C(F)(F)F)[S](C)=O
C17H14F4N2O3S3
null
null
2-{[3-(ethanesulfonyl)-5-methanesulfinylpyridin-4-yl](fluoro)methyl}-5-(trifluoromethyl)-1,3-benzothiazole
null
null
null
InChI=1S/C30H21N2.2C19H26NSi.Ir/c1-21-17-18-27-29(19-21)32(28-16-8-12-23-11-5-6-15-26(23)28)30(31-27)25-14-7-13-24(20-25)22-9-3-2-4-10-22;2*1-6-15(7-2)17-13-18(16-11-9-8-10-12-16)20-14-19(17)21(3,4)5;/h2-13,15-20H,1H3;2*8-11,13-15H,6-7H2,1-5H3;/q3*-1;+3
BBINMOOIHXJRCO-UHFFFAOYSA-N
C12=[N]([Ir+3]34([C-]5=CC=CC=C5C5=CC(=C([Si](C)(C)C)C=[N]35)C(CC)CC)([C-]3=CC=CC=C3C3=CC(=C([Si](C)(C)C)C=[N]43)C(CC)CC)[C-]3=CC=C(C4=CC=CC=C4)C=C13)C1=CC=C(C)C=C1N2C1=CC=CC2=C1C=CC=C2
C68H73IrN4Si2
null
null
null
null
null
null
InChI=1S/C13H12Cl3NO/c1-8-7-10(8)11(9-5-3-2-4-6-9)18-12(17)13(14,15)16/h2-6,11,17H,7H2,1H3
BBISLIPUPNGDNJ-UHFFFAOYSA-N
CC1=C(C1)C(OC(=N)C(Cl)(Cl)Cl)C1=CC=CC=C1
C13H12Cl3NO
null
null
(2-methylcycloprop-1-en-1-yl)(phenyl)methyl 2,2,2-trichloroethanimidate
null
null
null
InChI=1S/C44H54N5O10P/c1-31(2)58-43(51)56-30-57-60(52,59-34-12-8-7-9-13-34)27-26-55-39-28-33(17-16-32(39)3)49-41(29-40(47-49)44(4,5)6)46-42(50)45-37-18-19-38(36-15-11-10-14-35(36)37)54-25-22-48-20-23-53-24-21-48/h7-19,28-29,31H,20-27,30H2,1-6H3,(H2,45,46,50)
BBISTOZJVKUQOI-UHFFFAOYSA-N
CC(C)OC(=O)OCO[P](=O)(CCOC1=C(C)C=CC(=C1)N1N=C(C=C1NC(=O)NC1=CC=C(OCCN2CCOCC2)C2=C1C=CC=C2)C(C)(C)C)OC1=CC=CC=C1
C44H54N5O10P
CC(C)OC(=O)OCOP(=O)(CCOC1=C(C)C=CC(=C1)N1N=C(C=C1NC(=O)NC1=CC=C(OCCN2CCOCC2)C2=C1C=CC=C2)C(C)(C)C)OC1=CC=CC=C1
null
phenyl {[(propan-2-yloxy)carbonyl]oxy}methyl 2-(5-{3-tert-butyl-5-[({4-[2-(morpholin-4-yl)ethoxy]naphthalen-1-yl}carbamoyl)amino]-1H-pyrazol-1-yl}-2-methylphenoxy)ethane-1-phosphonate
null
null
null
InChI=1S/C16H20FN3S/c1-11(12-7-9-14(17)10-8-12)21-16-19-18-15(20(16)2)13-5-3-4-6-13/h7-11,13H,3-6H2,1-2H3
BBJBZBBNFDTHGN-UHFFFAOYSA-N
CC(SC1=NN=C(C2CCCC2)N1C)C1=CC=C(F)C=C1
C16H20FN3S
null
null
3-cyclopentyl-5-{[1-(4-fluorophenyl)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazole
null
null
null
InChI=1S/C24H21ClFNO3/c1-4-12-8-13(25)7-11(2)17(12)18-21(28)19-20(22(18)29)24(3)9-14(23(19)30-24)15-10-27-6-5-16(15)26/h5-10,19-20,23,28H,4H2,1-3H3
BBJCRPCMFWYFCH-UHFFFAOYSA-N
CCC1=C(C2=C(O)C3C4OC(C)(C=C4C4=CN=CC=C4F)C3C2=O)C(C)=CC(Cl)=C1
C24H21ClFNO3
CCC1=C(C2=C(O)C3C4OC(C)(C=C4C4=CN=CC=C4F)C3C2=O)C(C)=CC(Cl)=C1
null
4-(4-chloro-2-ethyl-6-methylphenyl)-8-(4-fluoropyridin-3-yl)-5-hydroxy-1-methyl-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C23H21N3O6/c1-30-15-6-7-18-19(10-15)25(20(27)11-24-18)9-8-21-31-12-14(13-32-21)26-22(28)16-4-2-3-5-17(16)23(26)29/h2-7,10-11,14,21H,8-9,12-13H2,1H3/t14-,21-
BBJFGMAQFYWOMO-HNSKJHPRSA-N
COC1=CC=C2N=CC(=O)N(CC[C@H]3OC[C@@H](CO3)N3C(=O)C4=CC=CC=C4C3=O)C2=C1
C23H21N3O6
null
null
2-[(2r,5r)-2-[2-(7-methoxy-2-oxo-1,2-dihydroquinoxalin-1-yl)ethyl]-1,3-dioxan-5-yl]-2,3-dihydro-1H-isoindole-1,3-dione
null
null
null
InChI=1S/C38H52N6O11/c1-6-7-8-9-10-11-31(48)43(4)28(20-45)36(52)40-21(2)34(50)39-19-32(49)44(5)33-24-13-15-30(47)26(18-24)25-16-23(12-14-29(25)46)17-27(38(54)55)42-35(51)22(3)41-37(33)53/h12-16,18,21-22,27-28,33,45-47H,6-11,17,19-20H2,1-5H3,(H,39,50)(H,40,52)(H,41,53)(H,42,51)(H,54,55)/t21-,22+,27+,28-,33+/m1/s1
BBJHELNTIOLLEK-JGDSEPPRSA-N
CCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@H]1C2=CC(=C(C=C2)O)C3=C(C=CC(=C3)C[C@H](NC(=O)[C@@H](NC1=O)C)C(=O)O)O
C38H52N6O11
CCCCCCCC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C1C2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CC(NC(=O)C(NC1=O)C)C(=O)O)O
(8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(octanoyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
(8S,11S,14S)-3,18-dihydroxy-14-{2-[(2R)-2-[(2R)-3-hydroxy-2-(N-methyloctanamido)propanamido]propanamido]-N-methylacetamido}-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(18),2(20),3,5,15(19),16-hexaene-8-carboxylic acid
{"intermediateNodes":["CHEMONTID:0000348"],"alternativeParents":["CHEMONTID:0001189","CHEMONTID:0000064","CHEMONTID:0004316","CHEMONTID:0002309","CHEMONTID:0004314","CHEMONTID:0004646","CHEMONTID:0001096","CHEMONTID:0001664","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0001...
{"us":2}
null
InChI=1S/C13H13FN4O3S/c1-18-13(20)8(9(22-3)12(17-18)21-2)11(19)16-7-5-4-6-15-10(7)14/h4-6H,1-3H3,(H,16,19)
BBJHUQCRIATNFK-UHFFFAOYSA-N
COC1=NN(C)C(=O)C(C(=O)NC2=C(F)N=CC=C2)=C1SC
C13H13FN4O3S
null
null
N-(2-fluoropyridin-3-yl)-6-methoxy-2-methyl-5-(methylsulfanyl)-3-oxo-2,3-dihydropyridazine-4-carboxamide
null
null
null
InChI=1S/C29H47NO3/c1-18-15-24-22-10-9-21-16-25(30-13-7-6-8-14-30)26(33-20(3)32)17-29(21,5)23(22)11-12-28(24,4)27(18)19(2)31/h18,21-27H,6-17H2,1-5H3/t18-,21+,22-,23+,24+,25+,26+,27-,28+,29+/m1/s1
BBJIMDSBNZJEQQ-ZRKWMJFCSA-N
[H][C@@]12C[C@@H](C)[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H]([C@H](C[C@]12C)OC(C)=O)N1CCCCC1
C29H47NO3
[H]C12CC(C)C(C(C)=O)C1(C)CCC1([H])C2([H])CCC2([H])CC(C(CC12C)OC(C)=O)N1CCCCC1
null
(1S,2R,3aS,3bR,5aS,7S,8S,9aS,9bS,11aS)-1-acetyl-2,9a,11a-trimethyl-7-(piperidin-1-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-8-yl acetate
null
null
null
InChI=1S/C24H20BrClN6O2/c25-22-12-20(32(30-22)16-6-7-19-17(10-16)24(27)29-13-28-19)21(33)9-14-4-5-15(11-18(14)26)31-8-2-1-3-23(31)34/h4-7,10-13H,1-3,8-9H2,(H2,27,28,29)
BBJIOFKGOIKXOA-UHFFFAOYSA-N
NC1=NC=NC2=C1C=C(C=C2)N1N=C(Br)C=C1C(=O)CC1=C(Cl)C=C(C=C1)N1CCCCC1=O
C24H20BrClN6O2
null
null
1-(4-{2-[1-(4-aminoquinazolin-6-yl)-3-bromo-1H-pyrazol-5-yl]-2-oxoethyl}-3-chlorophenyl)piperidin-2-one
null
null
null
InChI=1S/C117H195N29O21/c1-8-74(6)98(144-108(157)89(51-25-34-62-126)133-103(152)83(45-19-28-56-120)134-109(158)90(65-72(2)3)140-110(159)91(66-73(4)5)139-104(153)85(47-21-30-58-122)136-112(161)93(138-100(149)80(127)42-17-26-54-118)69-78-70-128-81-43-16-15-41-79(78)81)116(165)146-64-36-53-97(146)115(164)145-63-35-52-96(1...
BBJOBORUTMPPCY-CBALMYJKSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C...
C117H195N29O21
null
null
(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-1-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-3-(1H-indol-3-yl)propanamido]hexanamido]-4-methylpentanamido]-4-methylpentanamid...
null
null
null
InChI=1S/C30H46O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(20(30)22(25)33)7-8-18-26(3)15-17(31)21(32)29(6,23(34)35)19(26)9-10-28(18,27)5/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19-,20-,21-,22+,26-,27-,28-,29-,30+/m1/s1
BBJQJXRZAZWPBL-RXZIGOEISA-N
[H][C@@]12[C@H](O)C(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@@H](O)[C@](C)(C(O)=O)[C@]3([H])CC[C@@]12C)C(O)=O
C30H46O7
[H]C12C(O)C(C)(C)CCC1(CCC1(C)C2=CCC2([H])C3(C)CC(O)C(O)C(C)(C(O)=O)C3([H])CCC12C)C(O)=O
null
(2R,3S,4R,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid
null
null
null
InChI=1S/C32H33N2.2C23H25N2.Ir/c1-7-32(8-2)29-27(20(3)4)33-30-24-17-13-12-16-23(24)25-18-22(21-14-10-9-11-15-21)19-26(31(32,5)6)28(25)34(29)30;2*1-15-11-16(2)13-17(12-15)18-14-24-25-20-10-8-7-9-19(20)22(3,4)23(5,6)21(18)25;/h9-16,18-20H,7-8H2,1-6H3;2*7-9,11-14H,1-6H3;/q3*-1;+3
BBJQLQPSWGIKQV-UHFFFAOYSA-N
C1(=CC2=C3C(C4=C5[C-]([Ir+3]67([C-]8=CC=CC9=C8N8[N]6=CC(=C8C(C9(C)C)(C)C)C6=CC(C)=CC(C)=C6)([C-]6=CC=CC8=C6N6[N]7=CC(=C6C(C8(C)C)(C)C)C6=CC(C)=CC(C)=C6)[N]6=C5N3C(C(C2(C)C)(CC)CC)=C6C(C)C)=CC=C4)=C1)C1=CC=CC=C1
C78H83IrN6
null
null
null
null
null
null
InChI=1S/C23H24Cl3F3N4O3/c1-3-36-22(35)20(12-15-18(25)10-14(24)11-19(15)26)33(32-8-6-31(2)7-9-32)21(34)16-13-30-5-4-17(16)23(27,28)29/h4-5,10-11,13,20H,3,6-9,12H2,1-2H3
BBJRQOOWUSUDQW-UHFFFAOYSA-N
CCOC(=O)C(CC1=C(Cl)C=C(Cl)C=C1Cl)N(N1CCN(C)CC1)C(=O)C1=CN=CC=C1C(F)(F)F
C23H24Cl3F3N4O3
null
null
ethyl 2-[N-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethyl)pyridin-3-yl]formamido]-3-(2,4,6-trichlorophenyl)propanoate
null
null
null
InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,21-22H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/t11-,13+/m0/s1
BBJUSJOGHYQDQX-WCQYABFASA-N
C1[C@H](N=C(C=C1C=CN2[C@H](CC3=CC(=C(C=C32)O)O)C(=O)O)C(=O)O)C(=O)O
C18H16N2O8
C1C(N=C(C=C1C=CN2C(CC3=CC(=C(C=C32)O)O)C(=O)O)C(=O)O)C(=O)O
(2S)-4-[2-[(2R)-2-carboxy-5,6-dihydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
(2S)-4-{2-[(2R)-2-carboxy-5,6-dihydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl}-2,3-dihydropyridine-2,6-dicarboxylic acid
null
null
null
InChI=1S/C11H15NO/c1-4-8-13-12(3)11-7-5-6-10(2)9-11/h4-7,9H,1,8H2,2-3H3
BBJWFRFHWLXEBJ-UHFFFAOYSA-N
CN(OCC=C)C1=CC(C)=CC=C1
C11H15NO
null
null
N,3-dimethyl-N-(prop-2-en-1-yloxy)aniline
null
null
null
InChI=1S/C22H34O3/c1-17(8-6-10-20(16-23)13-15-25-19(3)24)11-12-21-18(2)9-7-14-22(21,4)5/h8-9,13,16,21H,6-7,10-12,14-15H2,1-5H3/b17-8+,20-13+/t21-/m1/s1
BBJXCCLPNQVQPA-PZGBOPBDSA-N
CC1=CCCC([C@@H]1CC/C(=C/CC/C(=C\COC(=O)C)/C=O)/C)(C)C
C22H34O3
CC1=CCCC(C1CCC(=CCCC(=CCOC(=O)C)C=O)C)(C)C
[(2E,6E)-3-formyl-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate
(2E)-3-[(3E)-4-methyl-6-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-en-1-yl]-4-oxobut-2-en-1-yl acetate
{"alternativeParents":["CHEMONTID:0001551","CHEMONTID:0001722","CHEMONTID:0002436","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"directParent":"CHEMONTID:0001606","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic c...
null
null
InChI=1S/C23H28N4O6S2/c1-23(2,3)33-22(28)27-15-5-6-16(27)12-26(11-15)21-25-18-10-14(13-31-35(4,29)30)9-17(19(18)32-21)20-24-7-8-34-20/h7-10,15-16H,5-6,11-13H2,1-4H3
BBJZDTRRGLWLCE-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1C2CCC1CN(C2)C1=NC2=CC(CO[S](C)(=O)=O)=CC(C3=NC=CS3)=C2O1
C23H28N4O6S2
CC(C)(C)OC(=O)N1C2CCC1CN(C2)C1=NC2=CC(COS(C)(=O)=O)=CC(C3=NC=CS3)=C2O1
null
tert-butyl 3-{5-[(methanesulfonyloxy)methyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl}-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
null
null
null
InChI=1S/C17H15BrF5N3O/c1-9-3-4-11(5-12(9)6-16(19,20)17(21,22)23)15(27)26-25-14-10(2)7-24-8-13(14)18/h3-5,7-8H,6H2,1-2H3,(H,24,25)(H,26,27)
BBJZHSZWJFKKBO-UHFFFAOYSA-N
CC1=CC=C(C=C1CC(F)(F)C(F)(F)F)C(=O)NNC1=C(C)C=NC=C1Br
C17H15BrF5N3O
null
null
N'-(3-bromo-5-methylpyridin-4-yl)-4-methyl-3-(2,2,3,3,3-pentafluoropropyl)benzohydrazide
null
null
null
InChI=1S/C19H9F7N2O/c20-13-6-10(3-4-15(13)29-19(24,25)26)16(18(22)23)17-12(8-28-9-14(17)21)11-2-1-5-27-7-11/h1-9H
BBKABTGNRVWBFH-UHFFFAOYSA-N
FC(F)=C(C1=CC(F)=C(OC(F)(F)F)C=C1)C1=C(F)C=NC=C1C1=CN=CC=C1
C19H9F7N2O
null
null
4-{2,2-difluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl}-5-fluoro-3,3'-bipyridine
null
null
null
InChI=1S/C17H23NOS/c1-3-8-14(9-4-2)17-12-15(19-18-17)13-20-16-10-6-5-7-11-16/h5-8,10-11,15H,3-4,9,12-13H2,1-2H3
BBKBATBBDBVAIO-UHFFFAOYSA-N
CCCC(=CCC)C1=NOC(CSC2=CC=CC=C2)C1
C17H23NOS
null
null
3-(hept-3-en-4-yl)-5-[(phenylsulfanyl)methyl]-4,5-dihydro-1,2-oxazole
null
null
null
InChI=1S/C8H20N2.CH4N2S.CNS.Pt/c1-7(2)9-5-6-10-8(3)4;2-1(3)4;2-1-3;/h7-10H,5-6H2,1-4H3;2-3H2;;/q;;-1;+2
BBKIIOOLSQVNIF-UHFFFAOYSA-N
CC(C)[NH]1CC[NH](C(C)C)[Pt++]1([S-]C#N)[S]=C(N)N
C10H24N5PtS2
null
null
null
null
null
null
InChI=1S/C18H25N3O2/c1-3-12(2)16-17(22)20-14-8-5-4-7-13(14)11-21(16)18(23)15-9-6-10-19-15/h4-5,7-8,12,15-16,19H,3,6,9-11H2,1-2H3,(H,20,22)/t12-,15-,16-/m0/s1
BBKMTLHLPKFZSY-RCBQFDQVSA-N
CC[C@H](C)[C@H]1C(=O)NC2=CC=CC=C2CN1C(=O)[C@@H]3CCCN3
C18H25N3O2
CCC(C)C1C(=O)NC2=CC=CC=C2CN1C(=O)C3CCCN3
(3S)-3-[(2S)-butan-2-yl]-4-[(2S)-pyrrolidine-2-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
(3S)-3-[(2S)-butan-2-yl]-4-[(2S)-pyrrolidine-2-carbonyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
null
null
null
InChI=1S/C25H34N4O2/c1-19(2)17-22(26)24(30)27-23(18-20-9-5-3-6-10-20)25(31)29-15-13-28(14-16-29)21-11-7-4-8-12-21/h3-12,19,22-23H,13-18,26H2,1-2H3,(H,27,30)/t22-,23+/m1/s1
BBKMXVIIOOCFGT-PKTZIBPZSA-N
CC(C)C[C@@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCN(CC1)C1=CC=CC=C1
C25H34N4O2
CC(C)CC(N)C(=O)NC(CC1=CC=CC=C1)C(=O)N1CCN(CC1)C1=CC=CC=C1
null
(2R)-2-amino-4-methyl-N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]pentanamide
null
null
null
InChI=1S/C21H25N3O5/c1-3-6-13(2)29-21(26)17-12-22-11-16(20(25)23-14-9-10-14)19(17)15-7-4-5-8-18(15)24(27)28/h4-5,7-8,11-14,19,22H,3,6,9-10H2,1-2H3,(H,23,25)
BBKNMNKRNMWSKI-UHFFFAOYSA-N
CCCC(C)OC(=O)C1=CNC=C(C1C1=C(C=CC=C1)[N](=O)=O)C(=O)NC1CC1
C21H25N3O5
null
null
pentan-2-yl 5-(cyclopropylcarbamoyl)-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
null
null
null
InChI=1S/C16H22N2O.ClH/c1-5-17-15(11(2)3)14-10-18-16(19-4)13-9-7-6-8-12(13)14;/h6-11,15,17H,5H2,1-4H3;1H
BBKOBODFZVGLOC-UHFFFAOYSA-N
CCNC(C1=CN=C(C2=CC=CC=C21)OC)C(C)C.Cl
C16H23ClN2O
CCNC(C1=CN=C(C2=CC=CC=C21)OC)C(C)C.Cl
N-ethyl-1-(1-methoxyisoquinolin-4-yl)-2-methylpropan-1-amine;hydrochloride
ethyl[1-(1-methoxyisoquinolin-4-yl)-2-methylpropyl]amine hydrochloride
null
null
null
InChI=1S/C48H67N9O7.CH2O2/c1-4-5-6-7-8-9-13-33-14-12-15-36(28-33)45(59)55-39(16-10-11-21-49)48(62)57(3)43-35-18-20-42(64-27-24-52)38(31-35)37-29-34(17-19-41(37)63-26-23-51)30-40(46(60)53-25-22-50)56-44(58)32(2)54-47(43)61;2-1-3/h12,14-15,17-20,28-29,31-32,39-40,43H,4-11,13,16,21,23-27,30,49,51-52H2,1-3H3,(H,53,60)(H,54...
BBKTWRWWQJFMMU-DXKGFYFXSA-N
OC=O.CCCCCCCCC1=CC=CC(=C1)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@H]1C2=CC(=C(OCCN)C=C2)C2=C(OCCN)C=CC(C[C@H](NC(=O)[C@H](C)NC1=O)C(=O)NCC#N)=C2
C49H69N9O9
null
null
(8S,11S,14S)-14-[(2S)-6-amino-N-methyl-2-[(3-octylphenyl)formamido]hexanamido]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide; formic acid
null
null
null
InChI=1S/C19H23NOS/c1-5-21-13-17-12-20-11-10-19(17)15(4)16-6-8-18(9-7-16)22-14(2)3/h6-12,14H,4-5,13H2,1-3H3
BBKVGQIYZLFOBM-UHFFFAOYSA-N
CCOCC1=CN=CC=C1C(=C)C1=CC=C(SC(C)C)C=C1
C19H23NOS
null
null
3-(ethoxymethyl)-4-{1-[4-(propan-2-ylsulfanyl)phenyl]ethenyl}pyridine
null
null
null
InChI=1S/C27H30N4O4/c32-24-11-10-23(25(33)30-24)31-16-20-9-8-17(14-22(20)26(31)34)15-29-27(35)28-13-12-19-6-3-5-18-4-1-2-7-21(18)19/h1-2,4,7-9,14,19,23H,3,5-6,10-13,15-16H2,(H2,28,29,35)(H,30,32,33)
BBKVONBYNVGIAG-UHFFFAOYSA-N
O=C(NCCC1CCCC2=CC=CC=C12)NCC1=CC=C2CN(C3CCC(=O)NC3=O)C(=O)C2=C1
C27H30N4O4
null
null
3-{[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,3-dihydro-1H-isoindol-5-yl]methyl}-1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]urea
null
null
null
InChI=1S/C22H21N3O4/c1-3-8-29-21(26)10-19(18-7-5-4-6-15(18)11-23)20(12-24)16-9-17(14-25-13-16)22(27)28-2/h4-7,9,13-14,19-20H,3,8,10H2,1-2H3/t19-,20+/m1/s1
BBKZPMMLZLLSHD-UXHICEINSA-N
CCCOC(=O)C[C@@H]([C@@H](C#N)C1=CN=CC(=C1)C(=O)OC)C1=C(C=CC=C1)C#N
C22H21N3O4
null
null
methyl 5-[(1R,2S)-1-cyano-2-(2-cyanophenyl)-4-oxo-4-propoxybutyl]pyridine-3-carboxylate
null
null
null
InChI=1S/C20H28NO9P.K/c1-28-17(22)13-21(14-31(25,26)27)20(24)30-19(16-11-7-4-8-12-16)29-18(23)15-9-5-2-3-6-10-15;/h4,7-8,11-12,15,19H,2-3,5-6,9-10,13-14H2,1H3,(H2,25,26,27);
BBKZVCUIWIUPDW-UHFFFAOYSA-N
[K].COC(=O)CN(C[P](O)(O)=O)C(=O)OC(OC(=O)C1CCCCCC1)C1=CC=CC=C1
C20H28KNO9P
null
null
[({[(cycloheptanecarbonyloxy)(phenyl)methoxy]carbonyl}(2-methoxy-2-oxoethyl)amino)methyl]phosphonic acid potassium
null
null
null
InChI=1S/C17H17N3O3S/c1-23-15-7-9-16(10-8-15)24(21,22)11-17(20-13-18-12-19-20)14-5-3-2-4-6-14/h2-10,12-13,17H,11H2,1H3
BBLBCAUFDSZXDA-UHFFFAOYSA-N
COC1=CC=C(C=C1)S(=O)(=O)CC(C2=CC=CC=C2)N3C=NC=N3
C17H17N3O3S
COC1=CC=C(C=C1)S(=O)(=O)CC(C2=CC=CC=C2)N3C=NC=N3
1-[2-(4-methoxyphenyl)sulfonyl-1-phenylethyl]-1,2,4-triazole
1-[2-(4-methoxybenzenesulfonyl)-1-phenylethyl]-1H-1,2,4-triazole
null
null
null
InChI=1S/C10H7F3O3/c1-2-15-9(14)7-3-5-8(6-4-7)16-10(11,12)13/h2-6H,1H2
BBLFQKRWAOPDKE-UHFFFAOYSA-N
FC(F)(F)OC1=CC=C(C=C1)C(=O)OC=C
C10H7F3O3
null
null
ethenyl 4-(trifluoromethoxy)benzoate
null
null
null
InChI=1S/C18H16ClF3N2O5/c1-3-23(28-2)17(25)9-11-8-13(5-6-15(11)24(26)27)29-16-7-4-12(10-14(16)19)18(20,21)22/h4-8,10H,3,9H2,1-2H3
BBLIWHZQPUWNJB-UHFFFAOYSA-N
CCN(OC)C(=O)CC1=C(C=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=C1)[N](=O)=O
C18H16ClF3N2O5
CCN(C(=O)CC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-])OC
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-N-ethyl-N-methoxyacetamide
2-{5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl}-N-ethyl-N-methoxyacetamide
{"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0004551","CHEMONTID:0002363","CHEMONTID:0000036","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0004612","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0003633","CHEMONTID:0000265","CHEMONTID:0001508","CHEMONTID:0001027","CHEMONTID:0003940","CHEMONTID:000415...
{"cn":1}
null
InChI=1S/2C16H34O4S.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;/h2*2-16H2,1H3,(H,17,18,19);
BBLKOCFHHRTEFJ-UHFFFAOYSA-N
[Zn].CCCCCCCCCCCCCCCCO[S](O)(=O)=O |(12,,;24.01,3.64,;22.67,2.87,;21.34,3.64,;20.01,2.87,;18.67,3.64,;17.34,2.87,;16,3.64,;14.67,2.87,;13.34,3.64,;12,2.87,;10.67,3.64,;9.34,2.87,;8,3.64,;6.67,2.87,;5.33,3.64,;4,2.87,;2.67,3.64,;1.33,2.87,;.56,4.21,;,2.1,;2.1,1.54,)|
C32H68O8S2Zn
null
null
bis((hexadecyloxy)sulfonic acid) zinc
null
null
null
InChI=1S/C26H34N2O4S/c1-32-26(31)23(22-14-9-15-33-22)27-24(29)20-16-19-12-7-2-3-8-13-21(19)28(25(20)30)17-18-10-5-4-6-11-18/h9,14-16,18,23H,2-8,10-13,17H2,1H3,(H,27,29)
BBLKOCMALIKQGG-UHFFFAOYSA-N
COC(=O)C(C1=CC=CS1)NC(=O)C2=CC3=C(CCCCCC3)N(C2=O)CC4CCCCC4
C26H34N2O4S
COC(=O)C(C1=CC=CS1)NC(=O)C2=CC3=C(CCCCCC3)N(C2=O)CC4CCCCC4
methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-thiophen-2-ylacetate
methyl 2-{[1-(cyclohexylmethyl)-2-oxo-1H,2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-3-yl]formamido}-2-(thiophen-2-yl)acetate
{"alternativeParents":["CHEMONTID:0000394","CHEMONTID:0001322","CHEMONTID:0001160","CHEMONTID:0003890","CHEMONTID:0000097","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"ca":1,"ep":1,"in":1,"jp":5,"no":1,"us":1}
null
InChI=1S/C16H22BrN3O5/c1-2-25-16(23)19-13(8-3-4-9-14(21)20-24)15(22)18-12-7-5-6-11(17)10-12/h5-7,10,13,24H,2-4,8-9H2,1H3,(H,18,22)(H,19,23)(H,20,21)/t13-/m0/s1
BBLNMCGJPZFVEU-ZDUSSCGKSA-N
CCOC(=O)N[C@@H](CCCCC(=O)NO)C(=O)NC1=CC(=CC=C1)Br
C16H22BrN3O5
CCOC(=O)NC(CCCCC(=O)NO)C(=O)NC1=CC(=CC=C1)Br
ethyl N-[(2S)-1-(3-bromoanilino)-7-(hydroxyamino)-1,7-dioxoheptan-2-yl]carbamate
ethyl N-[(1S)-1-[(3-bromophenyl)carbamoyl]-5-(hydroxycarbamoyl)pentyl]carbamate
null
null
null
InChI=1S/C16H20N2O2/c1-3-18(4-2)11-16(20)17-15-7-5-6-12-8-9-13(19)10-14(12)15/h5-10,19H,3-4,11H2,1-2H3,(H,17,20)
BBLNMZIGHSOLGW-UHFFFAOYSA-N
CCN(CC)CC(=O)NC1=CC=CC2=C1C=C(O)C=C2
C16H20N2O2
null
null
2-(diethylamino)-N-(7-hydroxynaphthalen-1-yl)acetamide
null
null
null
InChI=1S/C14H13F3N6S/c1-9-12(7-22-8-18-13(21-22)14(15,16)17)20-23(19-9)10-3-5-11(24-2)6-4-10/h3-6,8H,7H2,1-2H3
BBMGNPBHAXYFBJ-UHFFFAOYSA-N
CSC1=CC=C(C=C1)N1N=C(C)C(CN2C=NC(=N2)C(F)(F)F)=N1
C14H13F3N6S
null
null
4-methyl-2-[4-(methylsulfanyl)phenyl]-5-{[3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]methyl}-2H-1,2,3-triazole
null
null
null
InChI=1S/C23H17FN4O3/c24-18-7-5-17(6-8-18)23(30)27-14-21(29)28-9-10-31-22-19(12-26-13-20(22)28)16-3-1-15(11-25)2-4-16/h1-8,12-13H,9-10,14H2,(H,27,30)
BBMIJEAGAVDCJD-UHFFFAOYSA-N
C1COC2=C(N1C(=O)CNC(=O)C3=CC=C(C=C3)F)C=NC=C2C4=CC=C(C=C4)C#N
C23H17FN4O3
C1COC2=C(N1C(=O)CNC(=O)C3=CC=C(C=C3)F)C=NC=C2C4=CC=C(C=C4)C#N
N-[2-[8-(4-cyanophenyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl]-2-oxoethyl]-4-fluorobenzamide
N-{2-[8-(4-cyanophenyl)-2H,3H,4H-pyrido[4,3-b][1,4]oxazin-4-yl]-2-oxoethyl}-4-fluorobenzamide
null
null
null
InChI=1S/C23H24F3IN4O2/c1-16-12-20(30(11-8-25)10-3-2-7-24)22-23(29-16)31(21(32)14-28-22)19-5-4-18(33-15-26)13-17(19)6-9-27/h2-6,9,12-13,28H,7-8,10-11,14-15H2,1H3
BBMKWAIIPCLZOD-UHFFFAOYSA-N
CC1=CC(N(CCF)CC=CCF)=C2NCC(=O)N(C3=C(C=CI)C=C(OCF)C=C3)C2=N1
C23H24F3IN4O2
null
null
8-[(4-fluorobut-2-en-1-yl)(2-fluoroethyl)amino]-4-[4-(fluoromethoxy)-2-(2-iodoethenyl)phenyl]-6-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-3-one
null
null
null
InChI=1S/C25H18ClF3N6O3/c1-4-7-14-8-6-9-19(35-24(36)34(3)32-33-35)16(14)13-37-20-11-18(26)15(10-17(20)25(27,28)29)23-21(12-30)38-22(5-2)31-23/h6,8-11H,5,13H2,1-3H3
BBMPAEDPJNEHBL-UHFFFAOYSA-N
CCC1=NC(=C(O1)C#N)C1=CC(=C(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F
C25H18ClF3N6O3
CCC1=NC(=C(O1)C#N)C1=CC(=C(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F
null
4-(2-chloro-4-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(prop-1-yn-1-yl)phenyl]methoxy}-5-(trifluoromethyl)phenyl)-2-ethyl-1,3-oxazole-5-carbonitrile
null
null
null
InChI=1S/C25H28F2N4O3S/c1-6-31(35(32,33)22-14(2)30-34-15(22)3)13-25-11-10-17(24(25,4)5)16-12-20(28-29-23(16)25)21-18(26)8-7-9-19(21)27/h7-9,12,17H,6,10-11,13H2,1-5H3/t17-,25-/m0/s1
BBMTVQNSGYCSPW-GKVSMKOHSA-N
CCN(C[C@]12CC[C@H](C1(C)C)C3=CC(=NN=C23)C4=C(C=CC=C4F)F)S(=O)(=O)C5=C(ON=C5C)C
C25H28F2N4O3S
CCN(CC12CCC(C1(C)C)C3=CC(=NN=C23)C4=C(C=CC=C4F)F)S(=O)(=O)C5=C(ON=C5C)C
N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide
N-{[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.0²,⁷]undeca-2,4,6-trien-1-yl]methyl}-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide
null
null
null
InChI=1S/C26H18ClF6N5O7S/c1-12(8-25(28,29)30)21(41)44-22(23(46)43-11-17(39)40)45-24(42)36-20-18(13-5-3-2-4-6-13)16(9-34)37-38(20)19-15(27)7-14(10-35-19)26(31,32)33/h2-7,10,12,22H,8,11H2,1H3,(H,36,42)(H,39,40)
BBMURBFTZUESAK-UHFFFAOYSA-N
CC(CC(F)(F)F)C(=O)OC(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C#N)C1=CC=CC=C1)C(=S)OCC(O)=O
C26H18ClF6N5O7S
null
null
2-({2-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-cyano-4-phenyl-1H-pyrazol-5-yl}carbamoyl)oxy]-2-[(4,4,4-trifluoro-2-methylbutanoyl)oxy]ethanethioyl}oxy)acetic acid
null
null
null
InChI=1S/C156H231FN38O44S2/c1-76(2)56-101(178-129(212)83(15)170-134(217)99(49-52-122(208)209)176-150(233)125(81(11)12)191-146(229)104(59-79(7)8)181-144(227)111(67-123(210)211)186-148(231)112(72-196)173-120(205)71-168-132(215)113(73-240)188-138(221)102(57-77(3)4)179-142(225)109(65-91-68-164-75-169-91)185-136(219)98(47-5...
BBMXBTNJQQIQET-GMWUHQPISA-N
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(C)C)C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C...
C156H231FN38O44S2
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(2S)-6-amino-1-[(2S)-2-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-phenylethyl]carbam...
null
null
null
InChI=1S/C22H21F5N2O4/c1-10-13(5-6-14(23)17(10)24)16-11(2)21(3,22(25,26)27)33-18(16)19(30)29-12-7-8-28-15(9-12)20(31)32-4/h5-9,11,16,18H,1-4H3,(H,28,29,30)/t11-,16-,18+,21+/m0/s1
BBMXEGGKZUKKQT-PNKRIJFYSA-N
COC(=O)C1=CC(NC(=O)[C@@H]2O[C@](C)([C@@H](C)[C@H]2C2=C(C)C(F)=C(F)C=C2)C(F)(F)F)=CC=N1
C22H21F5N2O4
COC(=O)C1=CC(NC(=O)C2OC(C)(C(C)C2C2=C(C)C(F)=C(F)C=C2)C(F)(F)F)=CC=N1
null
methyl 4-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-amido]pyridine-2-carboxylate
null
null
null
InChI=1S/C17H17F4N9OS2/c1-4-32-15(29-9-22-14(18)25-29)24-23-13(17(19,20)21)33-8-11-10(2)6-5-7-12(11)30-16(31)28(3)26-27-30/h5-7,9H,4,8H2,1-3H3
BBNAQWBFRYKPFO-UHFFFAOYSA-N
CCSC(=NN=C(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)(F)F)N1C=NC(F)=N1
C17H17F4N9OS2
null
null
1-(2-{[(1-{2-[(ethylsulfanyl)(3-fluoro-1H-1,2,4-triazol-1-yl)methylidene]hydrazin-1-ylidene}-2,2,2-trifluoroethyl)sulfanyl]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H17ClN2O4S/c1-3-6-23(19,20)10-11-7-12(16)4-5-14(11)22-15-17-8-13(21-2)9-18-15/h4-5,7-9H,3,6,10H2,1-2H3
BBNARKABZSEIGY-UHFFFAOYSA-N
CCC[S](=O)(=O)CC1=C(OC2=NC=C(OC)C=N2)C=CC(Cl)=C1
C15H17ClN2O4S
null
null
2-{4-chloro-2-[(propane-1-sulfonyl)methyl]phenoxy}-5-methoxypyrimidine
null
null
null
InChI=1S/C6H10F2O3/c7-1-2-10-3-4-11-6(9)5-8/h1-5H2
BBNCCNUBJDLQNH-UHFFFAOYSA-N
FCCOCCOC(=O)CF
C6H10F2O3
FCCOCCOC(=O)CF
null
2-(2-fluoroethoxy)ethyl 2-fluoroacetate
null
null
null
InChI=1S/C7H4N.2C6H5.Bi/c8-6-7-4-2-1-3-5-7;2*1-2-4-6-5-3-1;/h2-5H;2*1-5H;
BBNCFHCRZJWJHB-UHFFFAOYSA-N
C1=CC=C(C=C1)[Bi](C2=CC=CC=C2)C3=CC=C(C=C3)C#N
C19H14BiN
C1=CC=C(C=C1)[Bi](C2=CC=CC=C2)C3=CC=C(C=C3)C#N
4-diphenylbismuthanylbenzonitrile
4-(diphenylbismuthanyl)benzonitrile
null
null
null
InChI=1S/C12H14ClNO/c1-12(2)7-10(11(15)14-12)8-3-5-9(13)6-4-8/h3-6,10H,7H2,1-2H3,(H,14,15)
BBNHKXDPBQIXRV-UHFFFAOYSA-N
CC1(C)CC(C(=O)N1)C1=CC=C(Cl)C=C1
C12H14ClNO
CC1(CC(C(=O)N1)C2=CC=C(C=C2)Cl)C
3-(4-chlorophenyl)-5,5-dimethylpyrrolidin-2-one
3-(4-chlorophenyl)-5,5-dimethylpyrrolidin-2-one
{"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0003031","CHEMONTID:0001030","CHEMONTID:0000090","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002336","intermediateNodes":[...
{"ca":7,"cn":3,"co":2,"ep":12,"hk":2,"in":1,"jp":16,"no":2,"sg":2,"tw":5,"us":17,"wo":4,"za":1}
null
InChI=1S/C18H25ClN4O6/c19-11-1-3-13(4-2-11)23-5-12(20-21-23)9-29-10-14(25)6-22-7-16(26)18(28)17(27)15(22)8-24/h1-5,14-18,24-28H,6-10H2/t14?,15-,16+,17-,18-/m1/s1
BBNKSAXTVHPFPN-PYWTVGQWSA-N
C1[C@@H]([C@H]([C@@H]([C@H](N1CC(COCC2=CN(N=N2)C3=CC=C(C=C3)Cl)O)CO)O)O)O
C18H25ClN4O6
C1C(C(C(C(N1CC(COCC2=CN(N=N2)C3=CC=C(C=C3)Cl)O)CO)O)O)O
(2R,3R,4R,5S)-1-[3-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-2-hydroxypropyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
(2R,3R,4R,5S)-1-(3-{[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]methoxy}-2-hydroxypropyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
{"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0000195","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0002467","CHEMONTID:0001897","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003315","...
null
null
InChI=1S/C20H20N2/c1-2-8-20(12-10-18-6-4-14-22-16-18)19(7-1)11-9-17-5-3-13-21-15-17/h1-8,13-16H,9-12H2
BBNMFDGTKZINSF-UHFFFAOYSA-N
C(CC1=C(CCC2=CN=CC=C2)C=CC=C1)C1=CN=CC=C1
C20H20N2
null
null
3-(2-{2-[2-(pyridin-3-yl)ethyl]phenyl}ethyl)pyridine
null
null
null
InChI=1S/C20H15Cl2F3N6O3S/c1-3-33-16-10(7-26-8-13(16)22)15-17(20(23,24)25)35-18(27-15)34-9-11-12(21)5-4-6-14(11)31-19(32)30(2)28-29-31/h4-8H,3,9H2,1-2H3
BBNMURXVQUVNFS-UHFFFAOYSA-N
CCOC1=C(Cl)C=NC=C1C1=C(SC(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)=N1)C(F)(F)F
C20H15Cl2F3N6O3S
null
null
1-[3-chloro-2-({[4-(5-chloro-4-ethoxypyridin-3-yl)-5-(trifluoromethyl)-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/C15H18S8/c1-2-3-4-5-9-8-18-12-13(19-9)23-15(22-12)14-20-10-11(21-14)17-7-6-16-10/h9H,2-8H2,1H3
BBNWGXZDXNGPAU-UHFFFAOYSA-N
CCCCCC1CSC2=C(S1)SC(=C3SC4=C(S3)SCCS4)S2
C15H18S8
CCCCCC1CSC2=C(S1)SC(=C3SC4=C(S3)SCCS4)S2
2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-pentyl-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine
2-{2H,5H,6H-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene}-5-pentyl-2H,5H,6H-[1,3]dithiolo[4,5-b][1,4]dithiine
{"alternativeParents":["CHEMONTID:0004150"],"directParent":"CHEMONTID:0003625","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteropolycyclic compounds","subclass":"CHEMONTID:0003625","substituents":["1,3-dithiole","Hydrocarbon derivative","Aliphatic heteropolycyclic compound"],"s...
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null
InChI=1S/C14H8O4/c15-10-6-11(16)13(17)9-5-7-3-1-2-4-8(7)14(18)12(9)10/h1-6,16,18H
BBNYKZFPBUMSEX-UHFFFAOYSA-N
OC1=CC(=O)C2=C(O)C3=CC=CC=C3C=C2C1=O
C14H8O4
null
null
2,10-dihydroxy-1,4-dihydroanthracene-1,4-dione
null
null
null
InChI=1S/C18H16N4O7S2.2Na/c1-10(23)20-16-7-11(19)5-6-15(16)22-21-12-8-14-13(18(9-12)31(27,28)29)3-2-4-17(14)30(24,25)26;;/h2-9H,19H2,1H3,(H,20,23)(H,24,25,26)(H,27,28,29);;
BBNZWEOLFOEJMC-UHFFFAOYSA-N
CC(=O)NC1=C(C=CC(=C1)N)N=NC2=CC3=C(C=CC=C3S(=O)(=O)O)C(=C2)S(=O)(=O)O.[Na].[Na]
C18H16N4Na2O7S2
CC(=O)NC1=C(C=CC(=C1)N)N=NC2=CC3=C(C=CC=C3S(=O)(=O)O)C(=C2)S(=O)(=O)O.[Na].[Na]
null
3-[2-(4-amino-2-acetamidophenyl)diazen-1-yl]naphthalene-1,5-disulfonic acid disodium
null
null
null
InChI=1S/C25H26F5NS2/c26-21-10-4-5-11-23(21)31-24(33-15-6-9-18-7-2-1-3-8-18)14-16-32-19-12-13-20(22(27)17-19)25(28,29)30/h4-5,10-14,16-18H,1-3,6-9,15H2/b16-14+,31-24?
BBODGMRUWZMKHB-DHUGTQODSA-N
FC1=C(C=CC=C1)N=C(SCCCC1CCCCC1)\C=C\SC1=CC(F)=C(C=C1)C(F)(F)F
C25H26F5NS2
null
null
(2E)-1-[(3-cyclohexylpropyl)sulfanyl]-3-{[3-fluoro-4-(trifluoromethyl)phenyl]sulfanyl}-N-(2-fluorophenyl)prop-2-en-1-imine
null
null
null