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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OCC1=CC(Cl)=C(CO)N1 | OCc1cc(Cl)c(CO)[nH]1 | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 161.588 | 37.6483 | 0.6527 | 2 | 3 | 18 | 56.25 |
ONS(=O)(=O)NC=CC#C | C#CC=CNS(=O)(=O)NO | false | CCCCCC(C)(C)CC | 162.17 | 34.9507 | -1.0535 | 3 | 3 | 16 | 78.43 | |
C#CCC1=CC=C(S1)C#N | C#CCc1ccc(C#N)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 147.202 | 41.571 | 1.79548 | 2 | 0 | 15 | 23.79 |
CC1CNS(=O)(=O)CC1C | CC1CNS(=O)(=O)CC1C | true | CC1CCC(C)(C)CC1C | O=S1(=O)CCCCN1 | 163.242 | 40.1175 | 0.1916 | 2 | 1 | 23 | 46.17 |
O=CC1NS(=O)(=O)C2NC12 | O=CC1NS(=O)(=O)C2NC12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)NCC2NC21 | 162.17 | 32.6192 | -2.2152 | 4 | 2 | 16 | 85.18 |
O=CC1=NC2=C(O1)C=CS2 | O=Cc1nc2sccc2o1 | false | CCC1CC2CCCC2C1 | c1nc2sccc2o1 | 153.162 | 37.2735 | 1.7018 | 4 | 0 | 13 | 43.1 |
CC(O)CC1=C(Cl)C=NO1 | CC(O)Cc1oncc1Cl | false | CC(C)CC1CCCC1C | c1cnoc1 | 161.588 | 36.8978 | 1.2513 | 3 | 1 | 18 | 46.26 |
CC=CC1=C(O)C=C(O)S1 | CC=Cc1sc(O)cc1O | false | CCCC1CC(C)CC1C | c1ccsc1 | 156.206 | 42.3566 | 2.1924 | 3 | 2 | 18 | 40.46 |
CC1=C(Cl)C=NN1CCN | Cc1c(Cl)cnn1CCN | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 159.62 | 41.0284 | 0.80362 | 3 | 1 | 20 | 43.84 |
CC1=C2SC(=O)NC2=CN1 | Cc1[nH]cc2[nH]c(=O)sc12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c[nH]cc2s1 | 154.194 | 41.5334 | 1.22612 | 2 | 2 | 16 | 48.65 |
CC=C(N)C1=C(Cl)C=CS1 | CC=C(N)c1sccc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 173.668 | 47.1674 | 2.721 | 2 | 1 | 18 | 26.02 |
NC1CCC=C1S(N)(=O)=O | NC1CCC=C1S(N)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=CCCC1 | 162.214 | 38.3996 | -0.7201 | 3 | 2 | 20 | 86.18 |
C=CC1=NOCS(=O)(=O)N1 | C=CC1=NOCS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CON=CN1 | 162.17 | 35.6395 | -0.607 | 4 | 1 | 16 | 67.76 |
CC1=C(SC(=O)N1O)C=C | C=Cc1sc(=O)n(O)c1C | false | CCC1CC(C)C(C)C1C | O=c1[nH]ccs1 | 157.194 | 40.5915 | 1.09852 | 4 | 1 | 17 | 42.23 |
CC1CNCS(=O)(=O)OC1 | CC1CNCS(=O)(=O)OC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CNCCCO1 | 165.214 | 36.9055 | -0.4704 | 4 | 1 | 21 | 55.4 |
OCC12CC1CS(=O)(=O)N2 | O=S1(=O)CC2CC2(CO)N1 | false | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2CC2N1 | 163.198 | 34.8463 | -1.3296 | 3 | 2 | 19 | 66.4 |
N#CC1CCC2=C1SN=N2 | N#CC1CCc2nnsc21 | false | CCC1CCC2CCCC12 | C1Cc2nnsc2C1 | 151.194 | 36.584 | 1.09148 | 4 | 0 | 15 | 49.57 |
CC#CC(=O)C1=CSN=N1 | CC#CC(=O)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 152.178 | 37.6895 | 0.7441 | 4 | 0 | 14 | 42.85 |
COC(C)=CS(=O)(=O)C#N | COC(C)=CS(=O)(=O)C#N | true | CCC(C)CC(C)(C)CC | 161.182 | 35.2988 | 0.38998 | 4 | 0 | 17 | 67.16 | |
CC1=C(SC(=O)O1)N1CC1 | Cc1oc(=O)sc1N1CC1 | false | CC1CC(C)C(C2CC2)C1 | O=c1occ(N2CC2)s1 | 157.194 | 39.805 | 0.82972 | 4 | 0 | 17 | 33.22 |
CNN1C(=C)CONC1=S | C=C1CONC(=S)N1NC | false | CCC1C(C)CCCC1C | C=C1CONC(=S)N1 | 159.214 | 41.7244 | -0.2438 | 3 | 2 | 19 | 36.53 |
CCCC1CS(=O)(=O)NO1 | CCCC1CS(=O)(=O)NO1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCON1 | 165.214 | 36.7035 | 0.0197 | 3 | 1 | 21 | 55.4 |
O=S1(=O)CC2C1CC1CN21 | O=S1(=O)CC2C1CC1CN12 | false | CC1(C)CC2C3CC3CC21 | O=S1(=O)CC2C1CC1CN12 | 159.21 | 36.4738 | -0.7601 | 3 | 0 | 19 | 37.15 |
C=C(CC=O)C1=NC=CS1 | C=C(CC=O)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 153.206 | 41.829 | 1.7453 | 3 | 0 | 17 | 29.96 |
CN(C(N)=S)C1=COCC1 | CN(C(N)=S)C1=COCC1 | true | CC(C)C(C)C1CCCC1 | C1=COCC1 | 158.226 | 43.2004 | 0.4235 | 2 | 1 | 20 | 38.49 |
CC=CC1=C(Cl)C(Cl)=CS1 | CC=Cc1scc(Cl)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 193.098 | 49.047 | 4.088 | 1 | 0 | 16 | 0 |
NN1C(COS1(=O)=O)C=C | C=CC1COS(=O)(=O)N1N | false | CCC1CCC(C)(C)C1C | O=S1(=O)NCCO1 | 164.186 | 34.8832 | -1.0083 | 4 | 1 | 18 | 72.63 |
CCC1CS(=O)(=O)NN1C | CCC1CS(=O)(=O)NN1C | true | CCC1CC(C)(C)CC1C | O=S1(=O)CCNN1 | 164.23 | 38.7645 | -0.4552 | 3 | 1 | 22 | 49.41 |
CNC=C(CO)S(C)(=O)=O | CNC=C(CO)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 165.214 | 39.0723 | -0.9159 | 4 | 2 | 21 | 66.4 | |
CC1=C(O)N=C2SN=CN12 | Cc1c(O)nc2sncn12 | false | CC1CC2CCCC2C1C | c1cn2cnsc2n1 | 155.182 | 37.2658 | 0.80482 | 5 | 1 | 15 | 50.42 |
CCC(C)C1=NSC(=O)O1 | CCC(C)c1nsc(=O)o1 | false | CCC(C)C1CCC(C)C1 | O=c1ocns1 | 159.21 | 39.356 | 1.6098 | 4 | 0 | 19 | 43.1 |
ON1C=NCCCNC1=S | ON1C=NCCCNC1=S | true | CC1CCCCCCC1C | S=C1NC=NCCCN1 | 159.214 | 42.2022 | -0.0159 | 3 | 2 | 19 | 47.86 |
CS(=O)(=O)C(=N)NCC=C | C=CCNC(=N)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 162.214 | 40.7702 | -0.25863 | 3 | 2 | 20 | 70.02 | |
CC1(C)C=CC2=C1C=NS2 | CC1(C)C=Cc2sncc21 | false | CC1(C)CCC2CCCC21 | C1=Cc2sncc2C1 | 151.234 | 44.174 | 2.4475 | 2 | 0 | 19 | 12.89 |
CC1C=NN=C1S(C)(=O)=O | CC1C=NN=C1S(C)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=NN=CC1 | 160.198 | 39.9348 | 0.065 | 4 | 0 | 18 | 58.86 |
CC1=C(CC=O)C(C)=CS1 | Cc1csc(C)c1CC=O | false | CCCC1C(C)CCC1C | c1ccsc1 | 154.234 | 43.561 | 2.10634 | 2 | 0 | 20 | 17.07 |
C=C1OC2CNC2S1(=O)=O | C=C1OC2CNC2S1(=O)=O | true | CC1CC2CCC2C1(C)C | C=C1OC2CNC2S1(=O)=O | 161.182 | 34.7235 | -0.7995 | 4 | 1 | 17 | 55.4 |
CN1N=C(SC1=NO)C=C | C=Cc1nn(C)c(=NO)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ncs1 | 157.198 | 38.5255 | 0.4145 | 5 | 1 | 17 | 50.41 |
CC12CCNS(=O)(=O)C1O2 | CC12CCNS(=O)(=O)C1O2 | true | CC1(C)CCCC2(C)CC12 | O=S1(=O)NCCC2OC21 | 163.198 | 34.8175 | -0.5755 | 3 | 1 | 19 | 58.7 |
CN1CC2NC2S(=O)(=O)C1 | CN1CC2NC2S(=O)(=O)C1 | true | CC1CC2CC2C(C)(C)C1 | O=S1(=O)CNCC2NC21 | 162.214 | 37.1285 | -1.398 | 4 | 1 | 20 | 59.32 |
CC1(N)CC1C1=CN=NS1 | CC1(N)CC1c1cnns1 | false | CC1(C)CC1C1CCCC1 | c1nnsc1C1CC1 | 155.226 | 39.8594 | 0.7428 | 4 | 1 | 19 | 51.8 |
C=CC1C=CCNS1(=O)=O | C=CC1C=CCNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CC=CCN1 | 159.21 | 40.0475 | 0.0302 | 2 | 1 | 19 | 46.17 |
CC=C(C#C)C1=CN=NS1 | C#CC(=CC)c1cnns1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 150.206 | 42.393 | 1.5746 | 3 | 0 | 16 | 25.78 |
NCC1=NC=C(CC=C)S1 | C=CCc1cnc(CN)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 154.238 | 43.9064 | 1.3303 | 3 | 1 | 20 | 38.91 |
CCS(=O)(=O)C1CN=CN1 | CCS(=O)(=O)C1CN=CN1 | true | CCC(C)(C)C1CCCC1 | C1=NCCN1 | 162.214 | 39.7435 | -0.6213 | 4 | 1 | 20 | 58.53 |
CC1C(CO)=COS1(=O)=O | CC1C(CO)=COS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CO1 | 164.182 | 34.6356 | -0.3889 | 4 | 1 | 18 | 63.6 |
O=S1(=O)CC2NN=CC2O1 | O=S1(=O)CC2NN=CC2O1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2NN=CC2O1 | 162.17 | 34.0755 | -1.3274 | 5 | 1 | 16 | 67.76 |
O=S1(=O)NC=NNC1C#C | C#CC1NN=CNS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)CNN=CN1 | 159.17 | 36.3042 | -1.5884 | 4 | 2 | 15 | 70.56 |
CC1=C(N=CS1)C#CCN | Cc1scnc1C#CCN | false | CCCCC1CCCC1C | c1cscn1 | 152.222 | 42.7834 | 0.76172 | 3 | 1 | 18 | 38.91 |
CNC1CNC2=C1C=CS2 | CNC1CNc2sccc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)NCC2 | 154.238 | 44.6094 | 1.4341 | 3 | 2 | 20 | 24.06 |
CC1=NC(=NS1)C(O)C#C | C#CC(O)c1nsc(C)n1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 154.194 | 38.4388 | 0.51312 | 4 | 1 | 16 | 46.01 |
O=S1(=O)CCOC11CNC1 | O=S1(=O)CCOC12CNC2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)CCOC12CNC2 | 163.198 | 35.3395 | -1.2691 | 4 | 1 | 19 | 55.4 |
CC1CC(NC(=S)N1)C=O | CC1CC(C=O)NC(=S)N1 | false | CCC1CC(C)CC(C)C1 | S=C1NCCCN1 | 158.226 | 42.8004 | -0.1898 | 2 | 2 | 20 | 41.13 |
NC1CCONC(=S)NC1 | NC1CCONC(=S)NC1 | true | CC1CCCCC(C)CC1 | S=C1NCCCCON1 | 161.23 | 42.2808 | -0.8869 | 3 | 3 | 21 | 59.31 |
CCN(N)S(=O)(=O)N(C)C | CCN(N)S(=O)(=O)N(C)C | true | CCC(C)C(C)(C)C(C)C | 167.234 | 39.1742 | -1.0116 | 3 | 1 | 23 | 66.64 | |
CNCCC1=C(O)N=NS1 | CNCCc1snnc1O | false | CCCCC1CCCC1C | c1csnn1 | 159.214 | 39.2045 | 0.0056 | 5 | 2 | 19 | 58.04 |
C=CC1NC(C#N)S1(=O)=O | C=CC1NC(C#N)S1(=O)=O | true | CCC1CC(CC)C1(C)C | O=S1(=O)CNC1 | 158.182 | 35.4415 | -0.63382 | 4 | 1 | 16 | 69.96 |
NC1CONC(=S)NC1=C | C=C1NC(=S)NOCC1N | false | CC1CCCC(C)C(C)C1 | C=C1CCONC(=S)N1 | 159.214 | 41.9368 | -0.7633 | 3 | 3 | 19 | 59.31 |
NCC1=C(CCO)SC=N1 | NCc1ncsc1CCO | false | CCCC1CCCC1CC | c1cscn1 | 158.226 | 40.7952 | 0.1366 | 4 | 2 | 20 | 59.14 |
CC(=C)C1=CSN(O)C1=N | C=C(C)c1csn(O)c1=N | false | CC(C)C1CCC(C)C1C | N=c1ccs[nH]1 | 156.21 | 40.0562 | 1.29947 | 4 | 2 | 18 | 49.01 |
CC1=C2SC=C(Cl)C2=NN1 | Cc1[nH]nc2c(Cl)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2n[nH]cc2s1 | 172.64 | 43.7177 | 2.58622 | 2 | 1 | 15 | 28.68 |
N=C1NN(C2CC2)C(=O)S1 | N=c1[nH]n(C2CC2)c(=O)s1 | false | CC1CC(C)C(C2CC2)C1 | N=c1[nH]n(C2CC2)c(=O)s1 | 157.198 | 37.0554 | 0.05227 | 4 | 2 | 17 | 61.64 |
ON1C=CC2(CC2)S1(=O)=O | O=S1(=O)N(O)C=CC12CC2 | false | CC1CCC2(CC2)C1(C)C | O=S1(=O)NC=CC12CC2 | 161.182 | 33.6503 | 0.0673 | 3 | 1 | 17 | 57.61 |
CC1CC2CCN2S1(=O)=O | CC1CC2CCN2S1(=O)=O | true | CC1CC2CCC2C1(C)C | O=S1(=O)CCC2CCN21 | 161.226 | 38.1098 | 0.1827 | 2 | 0 | 21 | 37.38 |
CC1C(N)C2NC(=S)NC12 | CC1C(N)C2NC(=S)NC12 | true | CC1CC2C(C)C(C)C2C1 | S=C1NC2CCC2N1 | 157.242 | 43.5848 | -0.8217 | 2 | 3 | 21 | 50.08 |
CC(NC=O)C1=CC=NS1 | CC(NC=O)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 156.21 | 39.7287 | 0.9501 | 3 | 1 | 18 | 41.99 |
O=CN1NCCCS1(=O)=O | O=CN1NCCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCNN1 | 164.186 | 34.3095 | -1.3171 | 4 | 1 | 18 | 66.48 |
CC(CCO)NS(C)(=O)=O | CC(CCO)NS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 167.23 | 39.1443 | -0.6935 | 3 | 2 | 23 | 66.4 | |
CC1C2COCC2S1(=O)=O | CC1C2COCC2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)CC2COCC21 | 162.21 | 36.4788 | -0.1817 | 3 | 0 | 20 | 43.37 |
C=CC1CC2=C(O1)SC=N2 | C=CC1Cc2ncsc2O1 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)OCC2 | 153.206 | 40.431 | 1.6326 | 3 | 0 | 17 | 22.12 |
CC1=C(Cl)C=NC2=C1CC2 | Cc1c(Cl)cnc2c1CC2 | false | CC1CCC2CCC2C1C | c1cnc2c(c1)CC2 | 153.612 | 41.392 | 2.14202 | 1 | 0 | 18 | 12.89 |
CC1=CN2C=NSC2=C1O | Cc1cn2cnsc2c1O | false | CC1CC2CCCC2C1C | c1cc2sncn2c1 | 154.194 | 39.4708 | 1.40982 | 4 | 1 | 16 | 37.53 |
N#CC1=CSC(=C1)C1CO1 | N#Cc1csc(C2CO2)c1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CO2)c1 | 151.19 | 37.727 | 1.69108 | 3 | 0 | 15 | 36.32 |
NC1=CS(=O)(=O)C2OC2C1 | NC1=CS(=O)(=O)C2OC2C1 | true | CC1CC2CC2C(C)(C)C1 | O=S1(=O)C=CCC2OC21 | 161.182 | 34.4682 | -0.6701 | 4 | 1 | 17 | 72.69 |
CS(=O)(=O)NCC(N)C=C | C=CC(N)CNS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 164.23 | 41.0189 | -0.9511 | 3 | 2 | 22 | 72.19 | |
NC(=S)N1CC(C=O)N=C1 | NC(=S)N1C=NC(C=O)C1 | false | CCC1CCC(C(C)C)C1 | C1=NCCN1 | 157.198 | 41.8354 | -0.8586 | 3 | 1 | 17 | 58.69 |
CC1=CN=C(CC=NO)S1 | Cc1cnc(CC=NO)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.21 | 40.8335 | 1.45402 | 4 | 1 | 18 | 45.48 |
CC(C)NC(=S)NC(C)=O | CC(=O)NC(=S)NC(C)C | false | CC(C)CC(C)CC(C)C | 160.242 | 44.6864 | 0.4054 | 2 | 2 | 22 | 41.13 | |
COCC1=C2COC2=NS1 | COCc1snc2c1CO2 | false | CCCC1CCC2CCC12 | c1snc2c1CO2 | 157.194 | 37.159 | 1.1819 | 4 | 0 | 17 | 31.35 |
CCN1C=C(CO)SC1=N | CCn1cc(CO)sc1=N | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 158.226 | 39.7605 | 0.54127 | 4 | 2 | 20 | 49.01 |
ClC1=CC=C2NCCC2=C1 | Clc1ccc2c(c1)CCN2 | false | CC1CCC2CCCC2C1 | c1ccc2c(c1)CCN2 | 153.612 | 43.6457 | 2.308 | 1 | 1 | 18 | 12.03 |
CCNS(=O)(=O)C(C)C#N | CCNS(=O)(=O)C(C)C#N | true | CCCC(C)(C)C(C)CC | 162.214 | 37.6715 | -0.16222 | 3 | 1 | 20 | 69.96 | |
CCCOC(C)S(C)(=O)=O | CCCOC(C)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 166.242 | 40.5488 | 0.8036 | 3 | 0 | 24 | 43.37 | |
CCCC1=CC=C(CN)S1 | CCCc1ccc(CN)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 155.266 | 46.2054 | 2.1593 | 2 | 1 | 23 | 26.02 |
OC(CS(=O)(=O)C#C)C=O | C#CS(=O)(=O)CC(O)C=O | false | CCC(C)CC(C)(C)CC | 162.166 | 34.6906 | -1.4483 | 4 | 1 | 16 | 71.44 | |
CC1(CN)CCOS1(=O)=O | CC1(CN)CCOS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CCCO1 | 165.214 | 36.9482 | -0.5461 | 4 | 1 | 21 | 69.39 |
CC1=NCS(=O)(=O)N1C=C | C=CN1C(C)=NCS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)CN=CN1 | 160.198 | 38.9318 | 0.1512 | 3 | 0 | 18 | 49.74 |
CN1CCC1C1=CN=NS1 | CN1CCC1c1cnns1 | false | CC1CCC1C1CCCC1 | c1nnsc1C1CCN1 | 155.226 | 39.897 | 0.9147 | 4 | 0 | 19 | 29.02 |
COC1=C2CCCC2=CS1 | COc1scc2c1CCC2 | false | CCC1CCC2CCCC12 | c1scc2c1CCC2 | 154.234 | 42.896 | 2.2454 | 2 | 0 | 20 | 9.23 |
C=C1OCOC2=NSC=C12 | C=C1OCOc2nscc21 | false | CC1CCCC2CCCC12 | C=C1OCOc2nscc21 | 155.178 | 37.728 | 1.4803 | 4 | 0 | 15 | 31.35 |
NC1=C(SN(O)C1=N)C#C | C#Cc1sn(O)c(=N)c1N | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 155.182 | 37.6956 | -0.17013 | 5 | 3 | 15 | 75.03 |
NC1CC11CNC(=S)NC1 | NC1CC12CNC(=S)NC2 | false | CC1CCC2(CC1)CC2C | S=C1NCC2(CC2)CN1 | 157.242 | 43.6288 | -0.8185 | 2 | 3 | 21 | 50.08 |
C=C1CCCCCS1(=O)=O | C=C1CCCCCS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1CCCCCS1(=O)=O | 160.238 | 41.3948 | 1.4889 | 2 | 0 | 22 | 34.14 |
CC1C(CC#N)OS1(=O)=O | CC1C(CC#N)OS1(=O)=O | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCO1 | 161.182 | 33.4848 | 0.01718 | 4 | 0 | 17 | 67.16 |
C=CCCS(=O)(=O)OC=C | C=CCCS(=O)(=O)OC=C | true | CCCCC(C)(C)CCC | 162.21 | 39.8828 | 1.0524 | 3 | 0 | 20 | 43.37 | |
CC1=C(Cl)C=C2CN=CN12 | Cc1c(Cl)cc2n1C=NC2 | false | CC1CC2CCCC2C1C | C1=NCc2cccn21 | 154.6 | 41.773 | 1.83992 | 2 | 0 | 17 | 17.29 |
C1CN2CC1C1=C2N=NS1 | C1CN2CC1c1snnc12 | false | C1CC2C3CCC(C3)C2C1 | C1CN2CC1c1snnc12 | 153.21 | 39.48 | 0.8454 | 4 | 0 | 17 | 29.02 |
NS(=O)(=O)C#CC(=C)C=C | C=CC(=C)C#CS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 157.194 | 40.2202 | -0.022 | 2 | 1 | 17 | 60.16 | |
ClC1=C(SC=C1)N1CCC1 | Clc1ccsc1N1CCC1 | false | CC1CCCC1C1CCC1 | c1csc(N2CCC2)c1 | 173.668 | 46.159 | 2.6116 | 2 | 0 | 18 | 3.24 |
CC1OC2CC2CS1(=O)=O | CC1OC2CC2CS1(=O)=O | true | CC1CC2CC2CC1(C)C | O=S1(=O)COC2CC2C1 | 162.21 | 36.2288 | 0.1659 | 3 | 0 | 20 | 43.37 |
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