user-defined structure file for spectrum1.csv

SMILES,inchikey
CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12,WKEMJKQOLOHJLZ
CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1,AMKVXSZCKVJAGH
CN(C)c1cccc2c(S(=O)(=O)NCCCCCN)cccc12,MLEBFEHOJICQQS
C=CCN1C(=O)c2cccc3c(N4CCN(C)CC4)ccc(c23)C1=O,BRYFXSHNOHUURB
CC(N)=C1C(=O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O,AFOUSJMOYMLOPA
COc1ccc(N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cc1,CWHFENCDPWUVOE
C=CC(C)(C)c1[nH]c2ccccc2c1/C=c1\[nH]c(=O)/c(=C/C)[nH]c1=O,NZJGQSUIQDSMTO
O=CN1CCN(c2ccc(CC3C(=O)Nc4ccccc43)cc2)CC1,AZGZGRJOCKSSHA
CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1,GOVYBPLHWIEHEJ
O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1,BYQFWIOGPFHXFV
c1ccc(Oc2ccc(-c3cc(CN4CCOCC4)[nH]n3)cc2)cc1,VYVNAJNUWNGZOF
CNc1ccc(C2CCN3Cc4ccccc4N=C23)cc1C(=O)OC,UYHHGHQLVKQIQK
CN(C)C(Cc1ccccc1)c1ncc(C(=O)c2ccccc2N)o1,NRJOOMIJSJOZAW
Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1,WGZOTBUYUFBEPZ
COc1cccc2c(=O)n3c(nc12)C(c1ccccc1N(C)C)CC3,VCUMKFKKKDCQKO
NC(=[NH2+])c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3[O-])cc2c1,CFSQPEBVGUSQII