SECS
Collection
6 items • Updated • 1
smiles string | h_nmr list | c_nmr list | ir list |
|---|---|---|---|
CCCc1ccc(CO)cc1C(F)(F)F | [
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0... | [
139.15039828965956,
139.1218160426376,
139.0912952598304,
139.06268202594865,
137.1398727090954,
137.12089125482348,
137.10172173058638,
137.0826462413319,
132.17637750590453,
132.14781352770265,
132.1172963883864,
132.0867756055792,
130.49403851219813,
130.2574977312321,
130.02095897575... | [
0.014139000326395035,
0.01296599954366684,
0.005371000152081251,
0.007695999927818775,
0.013953999616205692,
0.008225000463426113,
0.004749999847263098,
0.004821999929845333,
0.0030090000946074724,
0.006587999872863293,
0.006779000163078308,
0.005981000140309334,
0.00407300004735589,
0.002... |
CCSc1ccc(N)c(F)c1 | [0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0(...TRUNCATED) | [153.4513830888978,151.51140584259676,133.60147597506702,133.49838616877508,130.79737905322563,130.6(...TRUNCATED) | [0.0636340007185936,0.02879600040614605,0.07767999917268753,0.05458100140094757,0.05702799931168556,(...TRUNCATED) |
C=C(C)C(=O)NCCCCCCO | [0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0(...TRUNCATED) | [168.90628496460877,138.5877023435117,120.68535567816652,62.80078353539622,40.53587247754764,30.6681(...TRUNCATED) | [0.015428000129759312,0.05017099902033806,0.016635000705718994,0.09745500236749649,-0.02147299982607(...TRUNCATED) |
CCOC(=O)C(=CNc1ccc(Cl)nc1)S(C)(=O)=O | [0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0(...TRUNCATED) | [164.05157294933937,148.1922111831508,144.36948313654963,140.89392899438033,135.05682928250434,126.2(...TRUNCATED) | [0.06150899827480316,0.023145999759435654,0.05862100049853325,0.06094900146126747,0.0615950003266334(...TRUNCATED) |
C=CS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1 | [0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0(...TRUNCATED) | [145.52545778537214,140.63831743837008,140.01264139082258,139.48425033847303,137.51947494525987,130.(...TRUNCATED) | [0.0025100000202655792,0.005634000059217215,0.03638099879026413,0.07146599888801575,0.03034400008618(...TRUNCATED) |
O=C1c2ccccc2CC1SC1CCCCC1 | [0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0(...TRUNCATED) | [199.73036805095,151.21949132783942,134.36438902256612,132.63805724503416,128.03895678577504,126.673(...TRUNCATED) | [0.015003999695181847,-0.007941000163555145,0.018376000225543976,-0.0021120000164955854,0.0288260001(...TRUNCATED) |
COc1ccc(C(=O)/C=C/C(=O)O)cc1OC | [0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0(...TRUNCATED) | [189.48492277235985,168.992124666254,151.42169151393708,149.27760652173163,136.9033366423396,132.367(...TRUNCATED) | [0.002735000103712082,-0.0009360000258311629,0.0026420000940561295,-0.0011109999613836408,0.00265799(...TRUNCATED) |
Oc1cccc(CCCNc2nc(Nc3cccc(CBr)c3)ncc2Cl)c1 | [0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0(...TRUNCATED) | [159.27697798893882,157.19202701342232,156.07038824525793,155.60685385637365,144.11577912946484,141.(...TRUNCATED) | [0.04843699932098389,0.039149001240730286,0.06241299957036972,0.042162999510765076,0.093189999461174(...TRUNCATED) |
NCC(c1ccccc1)c1ccc(C(F)(F)F)nc1 | [0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0(...TRUNCATED) | [148.6329137651137,148.45545293486282,148.42871183428926,148.40201764618794,148.37056566539775,148.1(...TRUNCATED) | [0.01088900025933981,-0.0007970000151544809,0.012602999806404114,-0.0054790000431239605,0.0118690002(...TRUNCATED) |
NC(=O)c1cccc(-n2cnnn2)c1 | [0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0(...TRUNCATED) | [169.390802391673,141.9602488437067,135.14839163092591,135.01104810829355,131.19022761061785,125.337(...TRUNCATED) | [-0.012694000266492367,0.013400999829173088,-0.010174999944865704,0.016530999913811684,-0.0117570003(...TRUNCATED) |
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