smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1OC2C1C=CS2(=O)=O | CC1OC2C1C=CS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=S1(=O)C=CC2COC21 | 160.194 | 35.8848 | 0.2895 | 3 | 0 | 18 | 43.37 |
CC1=NC2=C(O1)N=C(N)S2 | Cc1nc2sc(N)nc2o1 | false | CC1CC2CC(C)CC2C1 | c1nc2scnc2o1 | 155.182 | 38.8304 | 1.17492 | 5 | 1 | 15 | 64.94 |
CCCS(=O)(=O)C1COC1 | CCCS(=O)(=O)C1COC1 | true | CCCC(C)(C)C1CCC1 | C1COC1 | 164.226 | 38.6848 | 0.21 | 3 | 0 | 22 | 43.37 |
CC1C=CCS(=O)(=O)C1=C | C=C1C(C)C=CCS1(=O)=O | false | CC1CCCC(C)(C)C1C | C=C1CC=CCS1(=O)=O | 158.222 | 41.2308 | 1.1208 | 2 | 0 | 20 | 34.14 |
C#CC1=NC2=C(OC=C2)S1 | C#Cc1nc2ccoc2s1 | false | CCC1CC2CCCC2C1 | c1cc2ncsc2o1 | 149.174 | 39.821 | 1.8706 | 3 | 0 | 13 | 26.03 |
CCN1NS(=O)(=O)CN=C1 | CCN1C=NCS(=O)(=O)N1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CN=CNN1 | 163.202 | 37.7945 | -0.8579 | 4 | 1 | 19 | 61.77 |
CC(CO)S(=O)(=O)C1CN1 | CC(CO)S(=O)(=O)C1CN1 | true | CCC(C)C(C)(C)C1CC1 | C1CN1 | 165.214 | 37.2583 | -1.2887 | 4 | 2 | 21 | 76.31 |
ClC1=C2COCCN2N=C1 | Clc1cnn2c1COCC2 | false | CC1CCC2CCCCC12 | c1cc2n(n1)CCOC2 | 158.588 | 36.893 | 1.0667 | 3 | 0 | 17 | 27.05 |
CC=CC(N)C1=CSN=C1 | CC=CC(N)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 154.238 | 43.8564 | 1.719 | 3 | 1 | 20 | 38.91 |
CC(C)CC#CS(O)(=O)=O | CC(C)CC#CS(=O)(=O)O | false | CC(C)CCCC(C)(C)C | 162.21 | 38.7796 | 0.8812 | 2 | 1 | 20 | 54.37 | |
OC1(CCC1)C1=NSC=N1 | OC1(c2ncsn2)CCC1 | false | CC1(C2CCCC2)CCC1 | c1nc(C2CCC2)ns1 | 156.21 | 37.6568 | 0.9096 | 4 | 1 | 18 | 46.01 |
OCC1=C(OC=C)C=CS1 | C=COc1ccsc1CO | false | CCCC1CCCC1CC | c1ccsc1 | 156.206 | 41.0668 | 1.7627 | 3 | 1 | 18 | 29.46 |
CN=C1NC2=C(O1)SC=C2 | CN=c1[nH]c2ccsc2o1 | false | CCC1CC2CCCC2C1 | N=c1[nH]c2ccsc2o1 | 154.194 | 39.9287 | 1.3529 | 3 | 1 | 16 | 41.29 |
CC1ON=C2N(C)SC=C12 | CC1ON=C2C1=CSN2C | false | CC1CCC2C(C)CCC12 | C1=C2CON=C2NS1 | 156.21 | 41.419 | 1.1961 | 4 | 0 | 18 | 24.83 |
OC1COCCCS1(=O)=O | O=S1(=O)CCCOCC1O | false | CC1CCCCCC1(C)C | O=S1(=O)CCCOCC1 | 166.198 | 35.2296 | -0.8601 | 4 | 1 | 20 | 63.6 |
NC(C(N)=O)C1=CSC=N1 | NC(=O)C(N)c1cscn1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 157.198 | 38.2368 | -0.3718 | 4 | 2 | 17 | 82 |
CC1=C2CC(CN)C2=NS1 | Cc1snc2c1CC2CN | false | CCC1CC2C(C)CCC12 | c1snc2c1CC2 | 154.238 | 42.3504 | 1.04992 | 3 | 1 | 20 | 38.91 |
CN1N2CC2CN(O)C1=S | CN1C(=S)N(O)CC2CN21 | false | CC1CC2CC2C(C)C1C | S=C1NCC2CN2N1 | 159.214 | 39.3475 | -0.4929 | 3 | 1 | 19 | 29.72 |
CN(CC#C)S(=O)(=O)CO | C#CCN(C)S(=O)(=O)CO | false | CCCC(C)C(C)(C)CC | 163.198 | 37.4686 | -1.169 | 3 | 1 | 19 | 57.61 | |
COC(=N)NC1=CN=CS1 | COC(=N)Nc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.198 | 40.4724 | 1.13617 | 4 | 2 | 17 | 58 |
CC(C)(O)C1=NSC(N)=N1 | CC(C)(O)c1nsc(N)n1 | false | CC1CCC(C(C)(C)C)C1 | c1ncsn1 | 159.214 | 39.5662 | 0.3477 | 5 | 2 | 19 | 72.03 |
N=CC=C1NC(=S)NC1=O | N=CC=C1NC(=S)NC1=O | true | CCCC1CC(C)CC1C | C=C1NC(=S)NC1=O | 155.182 | 40.7431 | -0.47583 | 3 | 3 | 15 | 64.98 |
O=S1(=O)C2CCC=CC1N2 | O=S1(=O)C2C=CCCC1N2 | false | CC1(C)C2CCCCC1C2 | O=S1(=O)C2C=CCCC1N2 | 159.21 | 38.0055 | 0.0066 | 3 | 1 | 19 | 46.17 |
C=C1OC(=O)C2=C1C=CS2 | C=C1OC(=O)c2sccc21 | false | CC1CC(C)C2CCCC12 | C=C1OC(=O)c2sccc21 | 152.174 | 38.7685 | 1.8892 | 3 | 0 | 14 | 26.3 |
CC1ONS(=O)(=O)CC=C1 | CC1C=CCS(=O)(=O)NO1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)CC=CCON1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
ClC1=CSC(CN2CC2)=C1 | Clc1csc(CN2CC2)c1 | false | CC1CCC(CC2CC2)C1 | c1csc(CN2CC2)c1 | 173.668 | 44.606 | 2.2171 | 2 | 0 | 18 | 3.01 |
OCC1=CC2=C(N1)SN=N2 | OCc1cc2nnsc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2nnsc2[nH]1 | 155.182 | 37.6885 | 0.5117 | 4 | 2 | 15 | 61.8 |
NC1=C(O)C(CC=C)=CS1 | C=CCc1csc(N)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 155.222 | 44.2972 | 1.7644 | 3 | 2 | 19 | 46.25 |
CN(N=CC1CC1)C(N)=S | CN(N=CC1CC1)C(N)=S | true | CC(C)C(C)CCC1CC1 | C1CC1 | 157.242 | 45.7644 | 0.5576 | 2 | 1 | 21 | 41.62 |
OC1=C(SC(=N1)C#C)C=C | C#Cc1nc(O)c(C=C)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 151.19 | 41.8048 | 1.473 | 3 | 1 | 15 | 33.12 |
CN1SC2=C(OC=N2)C1=N | Cn1sc2ncoc2c1=N | false | CC1CC2CCCC2C1C | N=c1[nH]sc2ncoc12 | 155.182 | 36.7117 | 0.70727 | 5 | 1 | 15 | 54.81 |
NS(=O)(=O)C1=CCC=CO1 | NS(=O)(=O)C1=CCC=CO1 | true | CC(C)(C)C1CCCCC1 | C1=COC=CC1 | 161.182 | 36.0322 | 0.0503 | 3 | 1 | 17 | 69.39 |
CCS(=O)(=O)NCC(N)=O | CCS(=O)(=O)NCC(N)=O | true | CCC(C)(C)CCC(C)C | 166.202 | 36.6579 | -1.589 | 3 | 2 | 20 | 89.26 | |
CCC=CC(O)S(O)(=O)=O | CCC=CC(O)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 166.198 | 36.9864 | 0.1588 | 3 | 2 | 20 | 74.6 | |
CNN=CC1=CC(N)=CS1 | CNN=Cc1cc(N)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.226 | 45.3851 | 0.8836 | 4 | 2 | 19 | 50.41 |
CNS(=O)(=O)C1CCC1N | CNS(=O)(=O)C1CCC1N | true | CCC(C)(C)C1CCC1C | C1CCC1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 72.19 |
NN=C1OC=C(S1)N1CC1 | NN=c1occ(N2CC2)s1 | false | CCC1CCC(C2CC2)C1 | N=c1occ(N2CC2)s1 | 157.198 | 38.5484 | -0.0645 | 5 | 1 | 17 | 54.53 |
N=C1C=CN=C2SC=CN12 | N=c1ccnc2sccn12 | false | CC1CCCC2CCCC12 | N=c1ccnc2sccn12 | 151.194 | 38.9237 | 0.87527 | 4 | 1 | 15 | 41.15 |
C#CC1CC1C1=NSN=C1 | C#CC1CC1c1cnsn1 | false | CCC1CC1C1CCCC1 | c1nsnc1C1CC1 | 150.206 | 39.59 | 1.2748 | 3 | 0 | 16 | 25.78 |
CC1NCC2=C1SC=C2Cl | CC1NCc2c(Cl)csc21 | false | CC1CCC2C(C)CCC12 | c1cc2c(s1)CNC2 | 173.668 | 44.5837 | 2.5657 | 2 | 1 | 18 | 12.03 |
O=CN1N=CC2=CSC=C12 | O=Cn1ncc2cscc21 | false | CCC1CCC2CCCC12 | c1n[nH]c2cscc12 | 152.178 | 39.7585 | 1.1361 | 4 | 0 | 14 | 34.89 |
OCC1=NC=C2C=NSN12 | OCc1ncc2cnsn12 | false | CCC1CCC2CCCC12 | c1ncn2sncc12 | 155.182 | 36.7868 | 0.2831 | 5 | 1 | 15 | 50.42 |
NC1=NC2=C(CCNC2)S1 | Nc1nc2c(s1)CCNC2 | false | CC1CC2CCCCC2C1 | c1nc2c(s1)CCNC2 | 155.226 | 41.9371 | 0.371 | 4 | 2 | 19 | 50.94 |
CC1=NN2OC=C(Cl)C2=N1 | Cc1nc2c(Cl)con2n1 | false | CC1CC2CCC(C)C2C1 | c1nc2ccon2n1 | 157.56 | 35 | 1.28412 | 4 | 0 | 14 | 43.33 |
CN1CCN2N=CC(Cl)=C12 | CN1CCn2ncc(Cl)c21 | false | CC1CCC2CCC(C)C12 | c1cc2n(n1)CCN2 | 157.604 | 40.507 | 0.9863 | 3 | 0 | 18 | 21.06 |
CCC1=C(OC)SC(=O)N1 | CCc1[nH]c(=O)sc1OC | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 159.21 | 40.8697 | 1.0074 | 3 | 1 | 19 | 42.09 |
CC(N)C1=NC(N)=C(C)S1 | Cc1sc(C(C)N)nc1N | false | CC(C)C1CC(C)C(C)C1 | c1cscn1 | 157.242 | 43.8658 | 1.05342 | 4 | 2 | 21 | 64.93 |
CC1C2OS(=O)(=O)C(O)C12 | CC1C2OS(=O)(=O)C(O)C12 | true | CC1C2CC(C)(C)C(C)C12 | O=S1(=O)CC2CC2O1 | 164.182 | 32.4536 | -0.7007 | 4 | 1 | 18 | 63.6 |
CC=CC(C)(C)S(C)(=O)=O | CC=CC(C)(C)S(C)(=O)=O | true | CCCC(C)(C)C(C)(C)C | 162.254 | 43.7368 | 1.3857 | 2 | 0 | 24 | 34.14 | |
OCCC1=CC(C=O)=CS1 | O=Cc1csc(CCO)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.206 | 40.4963 | 1.0954 | 3 | 1 | 18 | 37.3 |
NC1C2CC3=CSC=C3C12 | NC1C2Cc3cscc3C12 | false | CC1C2CC3CCCC3C12 | c1scc2c1CC1CC21 | 151.234 | 42.2294 | 1.3449 | 2 | 1 | 19 | 26.02 |
OC(CC#C)C1=NC=CS1 | C#CCC(O)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 153.206 | 40.5238 | 1.1998 | 3 | 1 | 17 | 33.12 |
CC1C=NN2SC=CC2=N1 | CC1C=NN2SC=CC2=N1 | true | CC1CCC2CCCC2C1 | C1=CC2=NCC=NN2S1 | 153.21 | 43.959 | 1.2503 | 4 | 0 | 17 | 27.96 |
CC1=C(C2CN2)C(N)=NS1 | Cc1snc(N)c1C1CN1 | false | CC1CCC(C)C1C1CC1 | c1nscc1C1CN1 | 155.226 | 42.0071 | 0.67802 | 4 | 2 | 19 | 60.85 |
ON1CCS(=O)(=O)CN=C1 | O=S1(=O)CCN(O)C=NC1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)CCNC=NC1 | 164.186 | 35.6383 | -0.9082 | 5 | 1 | 18 | 69.97 |
COC1CNCS(=O)(=O)C1 | COC1CNCS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCNC1 | 165.214 | 37.4535 | -1.0231 | 4 | 1 | 21 | 55.4 |
CC1CC2=C(SN=C2)C1=C | C=C1c2sncc2CC1C | false | CC1CC2CCCC2C1C | C=C1CCc2cnsc21 | 151.234 | 44.016 | 2.3485 | 2 | 0 | 19 | 12.89 |
CCOC(=C)CNC(N)=S | C=C(CNC(N)=S)OCC | false | CCCC(C)CCC(C)C | 160.242 | 45.5541 | 0.3698 | 2 | 2 | 22 | 47.28 | |
CC1=C2ONC=NC2=CS1 | Cc1scc2c1ONC=N2 | false | CC1CCC2CCCCC12 | C1=Nc2cscc2ON1 | 154.194 | 40.9717 | 1.61332 | 4 | 1 | 16 | 33.62 |
CN=C1ON=C(N)C(Cl)=C1 | CN=c1cc(Cl)c(N)no1 | false | CCC1CCC(C)C(C)C1 | N=c1cccno1 | 159.576 | 37.4124 | 0.4407 | 4 | 1 | 16 | 64.41 |
CN1C(=O)CC2=NSN=C12 | CN1C(=O)Cc2nsnc21 | false | CC1CC2CCCC2C1C | O=C1Cc2nsnc2N1 | 155.182 | 37.023 | 0.057 | 4 | 0 | 15 | 46.09 |
CC1(NCC=C1)S(O)(=O)=O | CC1(S(=O)(=O)O)C=CCN1 | false | CC(C)(C)C1(C)CCCC1 | C1=CCNC1 | 163.198 | 37.0963 | -0.2502 | 3 | 2 | 19 | 66.4 |
CC1(CN(N)S1(=O)=O)C#C | C#CC1(C)CN(N)S1(=O)=O | false | CCC1(C)CC(C)C1(C)C | O=S1(=O)CCN1 | 160.198 | 37.0512 | -1.1026 | 3 | 1 | 18 | 63.4 |
CCN1C2CC2N(N)C1=S | CCN1C(=S)N(N)C2CC21 | false | CCC1C(C)C(C)C2CC12 | S=C1NC2CC2N1 | 157.242 | 43.1974 | -0.0766 | 2 | 1 | 21 | 32.5 |
ONC1=C(SC=C1)C(O)=C | C=C(O)c1sccc1NO | false | CCC1CCCC1C(C)C | c1ccsc1 | 157.194 | 41.391 | 2.0779 | 4 | 3 | 17 | 52.49 |
ON=C1CC2=C(C1)N=NS2 | ON=C1Cc2nnsc2C1 | false | CCC1CC2CCCC2C1 | N=C1Cc2nnsc2C1 | 155.182 | 36.5385 | 0.4669 | 5 | 1 | 15 | 58.37 |
CC1CCCC2=C1SC=C2 | CC1CCCc2ccsc21 | false | CC1CCCC2CCCC12 | c1cc2c(s1)CCCC2 | 152.262 | 45.672 | 3.1879 | 1 | 0 | 22 | 0 |
CNCCC1NCS1(=O)=O | CNCCC1NCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CNC1 | 164.23 | 39.2542 | -1.1025 | 4 | 2 | 22 | 58.2 |
CC1CON=C1S(N)(=O)=O | CC1CON=C1S(N)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=NOCC1 | 164.186 | 35.6582 | -0.7453 | 4 | 1 | 18 | 81.75 |
CCOCOC1=CSN=C1 | CCOCOc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 159.21 | 39.235 | 1.5159 | 4 | 0 | 19 | 31.35 |
CC1=NN=C2N1CS2(=O)=O | Cc1nnc2n1CS2(=O)=O | false | CC1CCC2C1CC2(C)C | O=S1(=O)Cn2cnnc21 | 159.17 | 31.9448 | -0.66868 | 5 | 0 | 15 | 64.85 |
NNS(=O)(=O)C1CCOC1 | NNS(=O)(=O)C1CCOC1 | true | CCC(C)(C)C1CCCC1 | C1CCOC1 | 166.202 | 35.4669 | -1.4316 | 4 | 2 | 20 | 81.42 |
CNC1=CC2=C(NCC2)S1 | CNc1cc2c(s1)NCC2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)NCC2 | 154.238 | 46.0594 | 1.7578 | 3 | 2 | 20 | 24.06 |
CC1=C(Cl)C=CC(Cl)=C1Cl | Cc1c(Cl)ccc(Cl)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 195.476 | 46.209 | 3.95522 | 0 | 0 | 15 | 0 |
C#CC1=CC2=C(S1)N=NS2 | C#Cc1cc2snnc2s1 | false | CCC1CC2CCCC2C1 | c1cc2snnc2s1 | 166.23 | 43.227 | 1.7341 | 4 | 0 | 12 | 25.78 |
CC1(C)C(CN)N1C(N)=S | CC1(C)C(CN)N1C(N)=S | true | CCC1C(C(C)C)C1(C)C | C1CN1 | 159.258 | 45.5458 | -0.3485 | 2 | 2 | 23 | 55.05 |
NC(=S)N(O)C=CCC=C | C=CCC=CN(O)C(N)=S | false | CCCCCC(C)C(C)C | 158.226 | 44.3649 | 1.011 | 2 | 2 | 20 | 49.49 | |
CC1=NC(=N)C2=C1N=CS2 | CC1=NC(=N)c2scnc21 | false | CC1CC(C)C2CCCC12 | N=C1N=Cc2ncsc21 | 151.194 | 41.1537 | 1.29107 | 3 | 1 | 15 | 49.1 |
NCCS(=O)(=O)OCC#C | C#CCOS(=O)(=O)CCN | false | CCCCC(C)(C)CCC | 163.198 | 37.6262 | -1.0753 | 4 | 1 | 19 | 69.39 | |
CNC(C)CS(=O)(=O)NN | CNC(C)CS(=O)(=O)NN | true | CCC(C)CC(C)(C)CC | 167.234 | 39.6316 | -1.6126 | 4 | 3 | 23 | 84.22 | |
NC(CC=C)C1=CSC=N1 | C=CCC(N)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 154.238 | 43.8564 | 1.719 | 3 | 1 | 20 | 38.91 |
CC1CC(=O)NC(=S)NN1 | CC1CC(=O)NC(=S)NN1 | true | CC1CCC(C)CC(C)C1 | O=C1CCNNC(=S)N1 | 159.214 | 41.0911 | -0.7261 | 3 | 3 | 19 | 53.16 |
CC1=CC(=NN)N(S1)C=O | Cc1cc(=NN)n(C=O)s1 | false | CCC1CC(C)CC1CC | N=c1ccs[nH]1 | 157.198 | 38.9449 | -0.32928 | 5 | 1 | 17 | 60.38 |
CC1(C)C2NC(=S)N(N)C12 | CC1(C)C2NC(=S)N(N)C21 | false | CC1CC2C(C1C)C2(C)C | S=C1NC2CC2N1 | 157.242 | 43.1171 | -0.1728 | 2 | 2 | 21 | 41.29 |
CC1=COC(=C1)S(N)(=O)=O | Cc1coc(S(N)(=O)=O)c1 | false | CC1CCC(C(C)(C)C)C1 | c1ccoc1 | 161.182 | 34.8182 | 0.23542 | 3 | 1 | 17 | 73.3 |
O=S1(=O)NCC11COC=C1 | O=S1(=O)NCC12C=COC2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)NCC12C=COC2 | 161.182 | 34.7455 | -0.7979 | 3 | 1 | 17 | 55.4 |
C#CC1=CC2=C(S1)N=CN2 | C#Cc1cc2[nH]cnc2s1 | false | CCC1CC2CCCC2C1 | c1nc2sccc2[nH]1 | 148.19 | 41.9057 | 1.6057 | 2 | 1 | 14 | 28.68 |
ClC1=CSC=C1CC1CC1 | Clc1cscc1CC1CC1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CC2)cs1 | 172.68 | 45.757 | 3.354 | 1 | 0 | 19 | 0 |
CC1=CSC2=C1NCC2O | Cc1csc2c1NCC2O | false | CC1CCC2C(C)CCC12 | c1cc2c(s1)CCN2 | 155.222 | 42.5055 | 1.51542 | 3 | 2 | 19 | 32.26 |
CC1=C(CN)SN=C1C=C | C=Cc1nsc(CN)c1C | false | CCC1CCC(CC)C1C | c1cnsc1 | 154.238 | 44.8334 | 1.55322 | 3 | 1 | 20 | 38.91 |
NCC1=NSC(C=NO)=C1 | NCc1cc(C=NO)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 157.198 | 39.3859 | 0.4099 | 5 | 2 | 17 | 71.5 |
CCS(=O)(=O)N(N)CC=C | C=CCN(N)S(=O)(=O)CC | false | CCCC(C)C(C)(C)CC | 164.23 | 40.5512 | -0.3022 | 3 | 1 | 22 | 63.4 | |
CNC(C)C1=CC(Cl)=CO1 | CNC(C)c1cc(Cl)co1 | false | CCC(C)C1CCC(C)C1 | c1ccoc1 | 159.616 | 41.1927 | 2.2134 | 2 | 1 | 20 | 25.17 |
CC(=C)C1=C(Cl)C(=O)SN1 | C=C(C)c1[nH]sc(=O)c1Cl | false | CC(C)C1CCC(C)C1C | O=c1cc[nH]s1 | 175.64 | 44.6577 | 2.1229 | 2 | 1 | 16 | 32.86 |
O=CN1SC=C2N=CN=C12 | O=Cn1scc2ncnc1-2 | false | CCC1CCC2CCCC12 | c1nc2cs[nH]c-2n1 | 153.166 | 36.6695 | 0.4827 | 5 | 0 | 13 | 47.78 |
COS(=O)(=O)CCC=NN | COS(=O)(=O)CCC=NN | true | CCCCCC(C)(C)CC | 166.202 | 38.0922 | -0.7028 | 5 | 1 | 20 | 81.75 | |
NS(=O)(=O)NC1=CC=CO1 | NS(=O)(=O)Nc1ccco1 | false | CC(C)(C)CC1CCCC1 | c1ccoc1 | 162.17 | 35.4379 | -0.105 | 3 | 2 | 16 | 85.33 |
N=C1NC(=O)C2=C1C=CS2 | N=C1NC(=O)c2sccc21 | false | CC1CC(C)C2CCCC12 | N=C1NC(=O)c2sccc21 | 152.178 | 38.6139 | 0.81687 | 3 | 2 | 14 | 52.95 |
NC1=CSC2=C1C(O)=CO2 | Nc1csc2occ(O)c12 | false | CC1CCC2CCC(C)C12 | c1cc2ccsc2o1 | 155.178 | 40.1682 | 1.7821 | 4 | 2 | 15 | 59.39 |
CNC1=C(C)SC=C1C#C | C#Cc1csc(C)c1NC | false | CCC1CCC(C)C1CC | c1ccsc1 | 151.234 | 46.5377 | 2.07952 | 2 | 1 | 19 | 12.03 |
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