smiles
stringlengths 7
120
| h_nmr
listlengths 16.4k
16.4k
| frequency
float64 300
600
| ppm_grid
listlengths 16.4k
16.4k
|
|---|---|---|---|
Cc1cc(C)n(-c2ccc(NC=C(C#N)C#N)cc2Cl)n1
| [0.2527473270893097,4.325786590576172,1.9093185663223267,7.47860860824585,4.762455940246582,-4.12731(...TRUNCATED)
| 600
| [12.0,11.999237060546875,11.99847412109375,11.997711181640625,11.9969482421875,11.996185302734375,11(...TRUNCATED)
|
ClC1CC(OC2CCCC2)C12CCCC2
| [0.1533973067998886,0.12326881289482117,0.06663589924573898,-0.008043389767408371,-0.085655622184276(...TRUNCATED)
| 300
| [12.0,11.999237060546875,11.99847412109375,11.997711181640625,11.9969482421875,11.996185302734375,11(...TRUNCATED)
|
CS(=O)(=O)N1CCN(C(=O)c2cc3c(s2)-c2ccccc2CC3)CC1
| [-1.5712738037109375,-1.6326265335083008,-1.82174551486969,-2.2265830039978027,-2.8864686489105225,-(...TRUNCATED)
| 400
| [12.0,11.999237060546875,11.99847412109375,11.997711181640625,11.9969482421875,11.996185302734375,11(...TRUNCATED)
|
CCNS(=O)(=O)Nc1cccc(C(=O)N2CCCC2)c1
| [-5.353450298309326,-5.417206764221191,-5.528085708618164,-5.658728122711182,-5.7784600257873535,-5.(...TRUNCATED)
| 400
| [12.0,11.999237060546875,11.99847412109375,11.997711181640625,11.9969482421875,11.996185302734375,11(...TRUNCATED)
|
O=C1CCCCCN1CC(=O)N1CCC2(CCCN(CCO)C2=O)C1
| [-8.19257640838623,-8.18781566619873,-8.181229591369629,-8.177630424499512,-8.182019233703613,-8.197(...TRUNCATED)
| 300
| [12.0,11.999237060546875,11.99847412109375,11.997711181640625,11.9969482421875,11.996185302734375,11(...TRUNCATED)
|
COC(=O)CN=C1NC2CCCC2CS1
| [-2.7676565647125244,-2.5003247261047363,-2.140362501144409,-1.9086161851882935,-1.850870132446289,-(...TRUNCATED)
| 300
| [12.0,11.999237060546875,11.99847412109375,11.997711181640625,11.9969482421875,11.996185302734375,11(...TRUNCATED)
|
COC(C)(C)CC(C)NC(=O)NCCC(C)O
| [6.577610015869141,6.457535743713379,6.2116379737854,5.835862636566162,5.336981296539307,4.741428852(...TRUNCATED)
| 300
| [12.0,11.999237060546875,11.99847412109375,11.997711181640625,11.9969482421875,11.996185302734375,11(...TRUNCATED)
|
CCC(Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(N(CC)CC)cc1
| [-7.449901580810547,-7.445554256439209,-7.384481430053711,-7.219369411468506,-6.970758438110352,-6.7(...TRUNCATED)
| 600
| [12.0,11.999237060546875,11.99847412109375,11.997711181640625,11.9969482421875,11.996185302734375,11(...TRUNCATED)
|
Cc1ccc(S(=O)(=O)Nc2cnc(C=O)cc2C)cc1
| [4.903424263000488,4.890350341796875,4.873922824859619,4.870790004730225,4.899998664855957,4.9776372(...TRUNCATED)
| 400
| [12.0,11.999237060546875,11.99847412109375,11.997711181640625,11.9969482421875,11.996185302734375,11(...TRUNCATED)
|
CC(C)(C)CC(=O)NC1CCN2C(=O)C3CCCCN3C(=O)C12
| [2.8158652782440186,-1.1872475147247314,5.609888076782227,-2.1769604682922363,1.1112526655197144,8.6(...TRUNCATED)
| 600
| [12.0,11.999237060546875,11.99847412109375,11.997711181640625,11.9969482421875,11.996185302734375,11(...TRUNCATED)
|
End of preview. Expand
in Data Studio
No dataset card yet
- Downloads last month
- 12