query
string | document
string | label
int64 |
|---|---|---|
bis-1h-indol-3-ylmethane
|
idm (diphenylmethane monoisocyanate)
| 0
|
cc[c@h](c)c(=o)c(o)=o
|
c[c@@h](o)ccccc(o)=o
| 0
|
substituted calixarene
|
c16h24n2o2 (Carolinianine)
| 0
|
(13z,16z,19z,22z,25z)-3-ketooctacosapentaenoyl-coenzyme a(4-)
|
3-keto-(19z,22z,25z,28z,31z)-tetratriacontapentaenoyl-coa(4-)
| 0
|
glyoxylic acid
|
glyoxylsaeure
| 1
|
methyl beta-d-tyveloside
|
myricetin 7-o-beta-d-glucopyranoside
| 0
|
l-cefamandole
|
(r)-2-chloro-2,5-dihydro-5-oxofuran-2-acetate
| 0
|
aaba (alpha-aminobutyric acid)
|
(-)-2-aminobutyric acid
| 0
|
(2s,5s)-2-methyl-5-(prop-1-en-2-yl)cyclohexanone
|
c[c@h]1cc[c@@h](cc1=o)c(c)=c
| 1
|
cdp-n,n-dimethylethanolamine(1-)
|
2-(n-decanoyl)aminoethanol
| 0
|
9z-nonadecenoic acid
|
9-octadecenoic acid (9z)-
| 0
|
c26h31cln2o8s
|
c12h17cl2n3o2s
| 0
|
2-(4'-methylthio)butylmalate
|
n-(4-methylphenylsulfonyl)-n'-butylurea
| 0
|
15d-prostaglandin a2
|
15-deoxy-delta-12,14-pga2
| 1
|
[h][c@]12scc(csc3nnnn3c)=c(n1c(=o)[c@@]2([h])nc(=o)[c@h](nc(=o)c1cnc(c)cc1o)c1ccc(o)cc1)c(o)=o
|
[h][c@]12scc(csc3nnnn3c)=c(n1c(=o)[c@]2(nc(=o)c1sc(s1)=c(c(n)=o)c([o-])=o)oc)c([o-])=o
| 0
|
c34h38o6
|
c34h38o6
| 1
|
c16h26n2o11
|
c22h38n2o15
| 0
|
deoxycytosine
|
2'-deoxycytosine
| 1
|
[h]c(=o)cccc(=o)o[c@h](coc(=o)ccccc)cop(o)(=o)occ[n+](c)(c)c
|
[h][c@@](coc(=o)ccccccccccccccc)(cop([o-])(=o)occ[n+](c)(c)c)oc(=o)ccc\c=c/c\c=c/c\c=c/c\c=c/ccccc
| 0
|
nitrazepamum
|
c7h7no2 (2-nitrotoluene)
| 0
|
cc(c)[c@h](n)c(=o)occ(co)ocn1cnc2c1[nh]c(n)nc2=o
|
cc1nc2c(nc(=o)[n-]c2=o)n(c[c@h](o)[c@h](o)[c@h](o)co)c1c
| 0
|
5-(hydroxymethyl)-2-furancarbonal
|
2-furanmethanol
| 0
|
verrucamide d
|
euphodendrophane d, (rel)-
| 0
|
5-methyltetrahydrosarcinapterin tetraanion
|
1,3,8,10,11-pentahydroxy-10-methyl-7,8,9,10-tetrahydrotetracene-5,12-dione
| 0
|
c16h24n2o15p2 (dTDP-6-deoxy-alpha-D-allose(2-))
|
dtdp-6-deoxy-alpha-d-allose(2-)
| 1
|
c18h35o3 (2-hydroxystearate)
|
2-hydroxyoctadecenoate
| 0
|
s04-3glcuabetal-3galbetal-4glcnacbetal-3galnacbetal-3galbetal-1cer
|
beta-d-galnac-(1->4)-beta-d-glca-(1->3)-beta-d-galnac4s-(1->4)-beta-d-glca-(1->3)-beta-d-gal-(1->3)-beta-d-gal-(1->4)-beta-d-xyl-yl group
| 0
|
cc(cn)c([o-])=o
|
cc(n)(co)c(o)=o
| 0
|
s-substituted l-cysteine zwitterion
|
s-sulfanyl-l-cysteine
| 0
|
sodium (6r,7r)-7-((r)-2-(4-hydroxy-6-methylnicotinamido)-2-(p-hydroxyphenyl)acetamido)-3-(((1-methyl-1h-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate
|
(6r,7r)-7-{[(2z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/2)
| 0
|
c17h19no3 (Narwedine)
|
chaetomanone
| 0
|
cytidine-3'-monophosphate
|
cytidine 5'-triphosphate
| 0
|
tetraconazole
|
conazole antifungal agent
| 0
|
c[c@@h]1cc[c@h]2[c@@h](c)c(=o)o[c@@h]3o[c@@]4(c)cc[c@@h]1[c@@]23oo4
|
qinghaosu
| 1
|
lauroyl
|
dodecane
| 0
|
a-v-d-s
|
a-v-d-s
| 1
|
dtdp-4-amino-4,6-dideoxy-alpha-d-glucose(1-)
|
dtdp-4-amino-4,6-dideoxy-alpha-d-glucose (dtdp-4-amino-4,6-dideoxy-alpha-d-glucose(1-))
| 1
|
[h][c@@]12cc[c@h](c)c3=c(c[c@@]1(c)cc[c@@h]2c(c)c)[c@](c)(o)cc3=o
|
[h][c@@]12cccc(c)(c)c1=c[c@]1([h])[c@h](c)[c@@]2(c)ccc1(c)c=c
| 0
|
moxal
|
c16h19n3o5s (amoxicillin)
| 1
|
c14h14o5 (Peucedanone)
|
c14h14o5 (Peucedanone)
| 1
|
c6h13no4s (2-(N-morpholiniumyl)ethanesulfonate)
|
3'-o-methylguanosine
| 0
|
diacylglycerol(30:0)
|
dag(32:0)
| 0
|
alpha-d-mannosides
|
(1->3)-alpha-d-mannooligosaccharides
| 0
|
2-amino-2-deoxy-d-glucopyranose 6-(dihydrogen phosphate)
|
aldehydo-d-galactose 6-(dihydrogen phosphate)
| 0
|
2-isopropylmaleate dianion
|
methyl beta-indolylacetate
| 0
|
(2s,5r,6r)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
|
(2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
| 0
|
o.cl.ccccs(=o)(=o)n[c@@h](cc1ccc(occccc2ccncc2)cc1)c(o)=o
|
cc(c(=o)occcco[n+]([o-])=o)c1ccc(c(f)c1)-c1ccccc1
| 0
|
[h]c(ccn(c)c)=c1c2ccccc2csc2ccccc12
|
cn(c)ccn(cc1cccs1)c1ccccc1
| 0
|
n,n-didesmethylvenlafaxine
|
9-deoxyforskolin
| 0
|
n-fluoren-4-ylacetamide
|
fluoroacetamide
| 0
|
dl-lyxose
|
lyxose
| 1
|
metamizole
|
metisene
| 0
|
ccccc[c@h](o)\c=c\c=c\c\c=c/cccc(o)=o
|
ccccc\c=c/c[c@h](o)\c=c\c=c/c\c=c/cccc(o)=o
| 0
|
1-palmitoyl-2-palmitoleoyl-sn-glycerol
|
1-acyl-2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
| 0
|
c7h4o6 (2-oxo-2H-pyran-4,6-dicarboxylic acid)
|
2-oxo-2h-pyran-4,6-dicarboxylic acid
| 1
|
1-palmitoleoyl-2-oleoyl-sn-glycero-3-phosphocholine
|
pc(16:1(9z)/18:1(9z))
| 1
|
acetylcholine hydrolase inhibitors
|
true cholinesterase inhibitor
| 1
|
(4ar,9as)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1h-benzo[7]annulene
|
(4as,6as,8s,11ar,11bs)-4,4,11b-trimethyl-9-methylidenetetradecahydro-8,11a-methanocyclohepta[a]naphthalene
| 0
|
c23h22f3no2
|
c23h26fn3o2
| 0
|
triazoic acid
|
amidotrizoate
| 0
|
myoinositol
|
cis-1,2,3,5-trans-4,6-cyclohexanehexol
| 1
|
n-acyl-15-methylhexadecadihydrosphingosine-1-phosphoethanolamine
|
n-nonadecadienoyl-15-methylhexadecasphing-4-enine-1-phosphocholine
| 0
|
1-oleyl-sn-glycero-3-phosphate
|
1-o-oleoyl-sn-glycerol 2,3-cyclic phosphate
| 0
|
tetracosenoyl-coenzyme a(4-)
|
choloyl-coa(4-)
| 0
|
thyroglobulin l-tyrosine
|
l-tyrosine
| 0
|
phenyldiazonium
|
4-(phenylazo)-n,n-dimethylaniline
| 0
|
pg(16:0/16:0) (1,2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol))
|
pg(16:0/18:2(9z,12z))
| 0
|
cc\c=c/c\c=c/c\c=c/c\c=c/c\c=c/ccccccccccccc\c=c\c(=o)sccnc(=o)ccnc(=o)[c@h](o)c(c)(c)cop([o-])(=o)op([o-])(=o)oc[c@h]1o[c@h]([c@h](o)[c@@h]1op([o-])([o-])=o)n1cnc2c(n)ncnc12
|
cc\c=c/c\c=c/c\c=c/c\c=c/c\c=c/cccccccccccc(=o)sccnc(=o)ccnc(=o)[c@h](o)c(c)(c)cop(o)(=o)op(o)(=o)oc[c@h]1o[c@h]([c@h](o)[c@@h]1op(o)(o)=o)n1cnc2c(n)ncnc12
| 0
|
c6h11no5
|
c6h11n3o
| 0
|
ccccccccccccccccccccccc(o)c(=o)n[c@@h](cop(o)(=o)o[c@@h]1[c@h](o)[c@h](o)[c@@h](o)[c@h](o)[c@h]1o[c@@h]1o[c@h](co)[c@@h](o)[c@h](o)[c@@h]1o)[c@h](o)ccccccccccccccc
|
cccccccccccccccccccccccccc(=o)n[c@@h](cop([o-])(=o)o[c@h]1[c@h](o)[c@@h](o)[c@h](o)[c@@h](o)[c@h]1o)[c@h](o)ccccccccccccccc
| 0
|
c7h7no4 (3-Methylpyrrole-2,4-dicarboxylic acid)
|
c7h14no5p
| 0
|
alpha-l-fucosyl-(1->3)-n-acetyl-beta-d-galactosaminyl-(1->4)-n-acetyl-beta-d-glucosaminyl group
|
alpha-l-fucosyl-(1->2)-beta-d-galactosyl-(1->4)-n-acetyl-d-glucosaminyl-(1->3)-d-galactose
| 0
|
(c15h21n5o13p2)n
|
c28h51no12p2(c5h8)n
| 0
|
c9h18no3ps2
|
c11h20no9s2
| 0
|
bpo-ba (benzylpenicilloyl-butylamine)
|
benzylpenicilloyl butylamine
| 1
|
1-bromo-2-propanone
|
1-bromo-2-propanone
| 1
|
caffeoyl-coa(4-)
|
thiophene-2-carbonyl-coa(4-)
| 0
|
gpcho(16:0/22:5n6)
|
cccccccccccccccc(=o)oc[c@h](cop([o-])(=o)occ[n+](c)(c)c)oc(=o)cc\c=c/c\c=c/c\c=c/c\c=c/c\c=c/ccccc
| 1
|
hto (hydrogen tritium oxide)
|
c7h12o (2,2,3,4-tetramethyloxetene)
| 0
|
c23h26o6 (chaetoviridin H)
|
c53h96o6
| 0
|
c22h32n2
|
c22h31no2
| 0
|
(s)-6-hydroxynicotinium cation
|
6-hydroxynicotinate (6-hydroxynicotinic acid)
| 0
|
d-valine (d-valine zwitterion)
|
descarbamoylnovobiocin(1-)
| 0
|
c7h9n3o (Phenicarbazide)
|
carbamylhydrazine
| 0
|
c18h37no2 (2-amino-1-hydroxyoctadecan-3-one)
|
c18h23n2
| 0
|
n-l-prolyl-l-isoleucine
|
pro-ile
| 1
|
rac-1(3)-myristoyl-2-oleoyl glycerol
|
cccccccccccccc(=o)occ(co)oc(=o)ccccccc\c=c/cccccccc (rac-1-myristoyl-2-oleoylglycerol)
| 1
|
d-3-hydroxy-(19z,22z,25z,28z)-tetratriacontatetraenoyl-coa(4-)
|
ccccc\c=c/c\c=c/c\c=c/c\c=c/ccccccccccccccc[c@@h](o)cc(=o)sccnc(=o)ccnc(=o)[c@h](o)c(c)(c)cop([o-])(=o)op([o-])(=o)oc[c@h]1o[c@h]([c@h](o)[c@@h]1op([o-])([o-])=o)n1cnc2c(n)ncnc12
| 1
|
penconazole
|
racemic penconazole
| 1
|
acitretinum
|
acitretin (all-trans-acitretin)
| 1
|
trna with a 3' cc
|
crotonobetainyl-coenzyme a(3-)
| 0
|
3'-phosphoadenosine 5'-{3-[(3r)-4-{[3-({2-[(3-carboxyheptanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
|
3'-phosphoadenosine 5'-{3-[(3r)-4-({3-[(2-{[(2e)-hex-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
| 0
|
cc1cn([c@@h]2o[c@h](co)[c@@h](o)[c@h]2o)c(=o)nc1n
|
cc[c@h](c)[c@@h]1nc(=o)[c@@h](ccc(n)=o)nc(=o)cnc(=o)[c@h](cc2ccc(o)cc2)\n=c\[c@h](cc(c)c)nc(=o)[c@@h]2c[c@h](c)cn2c(=o)[c@h](co)nc1=o
| 0
|
pffa (omega-hydroxypoly(furan-2,5-diylmethylene) polymer)
|
poly(2,5-furylene vinylene) macromolecule
| 0
|
coc1cc2cc3n(c)c(cc4cc(oc)c(oc)cc34)c2cc1oc
|
coc1cc2ccn(c)[c@@h](cc3ccc(o)c(o)c3)c2cc1o
| 0
|
thienotriazolodiazepines
|
imidazothiazoles
| 0
|
poly-l-glutamate (gamma-poly(l-glutamic acid) macromolecule)
|
h2o.(c5h7no3)n (gamma-poly(L-glutamic acid) macromolecule)
| 1
|
indolylmethyl glucosinolate (indolylmethylglucosinolate)
|
2-methylpropylglucosinolate
| 0
|
cc(=n)c(o)=o
|
cnc(=o)cnc(c)=o
| 0
|
ananolignan c
|
ananolignan d
| 0
|
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