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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC1=NS(=O)(=O)CCO1 | CNC1=NS(=O)(=O)CCO1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCOC=N1 | 164.186 | 36.2335 | -1.0782 | 4 | 1 | 18 | 67.76 |
NCCC1CNC(=S)NC1 | NCCC1CNC(=S)NC1 | true | CCCC1CCC(C)CC1 | S=C1NCCCN1 | 159.258 | 45.7648 | -0.5709 | 2 | 3 | 23 | 50.08 |
CC1=C(C)C(=CS1)C1CC1 | Cc1scc(C2CC2)c1C | false | CC1CCC(C2CC2)C1C | c1cc(C2CC2)cs1 | 152.262 | 45.768 | 3.24234 | 1 | 0 | 22 | 0 |
OC1=CC(Cl)=C(N1)OC=C | C=COc1[nH]c(O)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 159.572 | 38.2925 | 1.896 | 2 | 2 | 16 | 45.25 |
CCC=CC1=C(N)SN=N1 | CCC=Cc1nnsc1N | false | CCCCC1CCCC1C | c1csnn1 | 155.226 | 43.6464 | 1.5435 | 4 | 1 | 19 | 51.8 |
OC1=CSC(CCC#C)=N1 | C#CCCc1nc(O)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 153.206 | 40.9328 | 1.4145 | 3 | 1 | 17 | 33.12 |
CC1=C2NCCOC2=NS1 | Cc1snc2c1NCCO2 | false | CC1CCC2CCCCC12 | c1snc2c1NCCO2 | 156.21 | 40.8357 | 1.25582 | 4 | 1 | 18 | 34.15 |
CN1N=C(C)C=CNC1=S | CC1=NN(C)C(=S)NC=C1 | false | CC1CCCC(C)C(C)C1 | S=C1NC=CC=NN1 | 155.226 | 45.7457 | 0.6959 | 2 | 1 | 19 | 27.63 |
CC=C(C)C1CNC(=S)N1 | CC=C(C)C1CNC(=S)N1 | true | CCC(C)C1CCC(C)C1 | S=C1NCCN1 | 156.254 | 46.9554 | 0.7989 | 1 | 2 | 22 | 24.06 |
CC(C)=CNC(=S)NC=C | C=CNC(=S)NC=C(C)C | false | CCCC(C)CCC(C)C | 156.254 | 48.4974 | 1.5177 | 1 | 2 | 22 | 24.06 | |
CC1(CO)NC(=S)NC1=N | CC1(CO)NC(=S)NC1=N | true | CCC1(C)CC(C)CC1C | N=C1CNC(=S)N1 | 159.214 | 42.0869 | -0.80763 | 3 | 4 | 19 | 68.14 |
NCC1C=CC2=NSN=C12 | NCC1C=Cc2nsnc21 | false | CCC1CCC2CCCC12 | C1=Cc2nsnc2C1 | 153.21 | 40.7384 | 0.6072 | 4 | 1 | 17 | 51.8 |
CS(=O)(=O)C1C(O)C1CO | CS(=O)(=O)C1C(O)C1CO | true | CCC1C(C)C1C(C)(C)C | C1CC1 | 166.198 | 35.2144 | -1.6174 | 4 | 2 | 20 | 74.6 |
CCC1CC1NC(=S)NO | CCC1CC1NC(=S)NO | true | CCC(C)CC1CC1CC | C1CC1 | 160.242 | 42.8419 | 0.6382 | 2 | 3 | 22 | 44.29 |
NC1=C(OCC#C)SC=C1 | C#CCOc1sccc1N | false | CCCCC1CCCC1C | c1ccsc1 | 153.206 | 43.0594 | 1.3423 | 3 | 1 | 17 | 35.25 |
OC1=C(SC=C1Cl)N1CC1 | Oc1c(Cl)csc1N1CC1 | false | CC1CCC(C2CC2)C1C | c1csc(N2CC2)c1 | 175.64 | 43.2068 | 1.9271 | 3 | 1 | 16 | 23.24 |
NC1=NSC=C1CCC=C | C=CCCc1csnc1N | false | CCCCC1CCCC1C | c1cnsc1 | 154.238 | 45.0444 | 1.8439 | 3 | 1 | 20 | 38.91 |
C=C1C2CN2C(=O)S1(=O)=O | C=C1C2CN2C(=O)S1(=O)=O | true | CC1C2CC2C(C)C1(C)C | C=C1C2CN2C(=O)S1(=O)=O | 159.166 | 33.9498 | -0.2673 | 3 | 0 | 15 | 54.22 |
O=C1CC2CC1NC(=S)N2 | O=C1CC2CC1NC(=S)N2 | true | CC1CC2CC(C)C(C1)C2 | O=C1CC2CC1NC(=S)N2 | 156.21 | 40.6864 | -0.4358 | 2 | 2 | 18 | 41.13 |
ClC1=CC=NC(OC=C)=C1 | C=COc1cc(Cl)ccn1 | false | CCCC1CCCC(C)C1 | c1ccncc1 | 155.584 | 40.072 | 2.2573 | 2 | 0 | 16 | 22.12 |
NC(CC1=CN=NS1)C#C | C#CC(N)Cc1cnns1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 153.21 | 40.4214 | 0.0411 | 4 | 1 | 17 | 51.8 |
CC1=C2OC=NN2C=C1Cl | Cc1c(Cl)cn2ncoc12 | false | CC1CC2CCCC2C1C | c1cc2ocnn2c1 | 156.572 | 37.205 | 1.88912 | 3 | 0 | 15 | 30.44 |
CNCC1=C(CO)SC=C1 | CNCc1ccsc1CO | false | CCCC1CCCC1CC | c1ccsc1 | 157.238 | 43.0055 | 0.9598 | 3 | 2 | 21 | 32.26 |
CC1=CCS(=O)(=O)C2CC12 | CC1=CCS(=O)(=O)C2CC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)CC=CC2CC21 | 158.222 | 39.4388 | 0.7496 | 2 | 0 | 20 | 34.14 |
CCCCC1=CSC(=O)O1 | CCCCc1csc(=O)o1 | false | CCCCC1CCC(C)C1 | O=c1occs1 | 158.222 | 41.467 | 2.0439 | 3 | 0 | 20 | 30.21 |
CC1NC(=S)NC11COC1 | CC1NC(=S)NC12COC2 | false | CC1CC(C)C2(CCC2)C1 | S=C1NCC2(COC2)N1 | 158.226 | 41.8814 | -0.3784 | 2 | 2 | 20 | 33.29 |
CS(=O)(=O)C(ON=C)C#C | C#CC(ON=C)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 161.182 | 38.0988 | -0.3775 | 4 | 0 | 17 | 55.73 | |
C1C2N1C=NC1=C2SC=C1 | C1=Nc2ccsc2C2CN12 | false | C1CC2CCC3CC3C2C1 | C1=Nc2ccsc2C2CN12 | 150.206 | 41.918 | 1.7782 | 3 | 0 | 16 | 15.37 |
C#CC1CN1C1=CSN=N1 | C#CC1CN1c1csnn1 | false | CCC1CC1C1CCCC1 | c1snnc1N1CC1 | 151.194 | 39.876 | 0.3599 | 4 | 0 | 15 | 28.79 |
CC1CC2=C(N=NS2)C1=O | CC1Cc2snnc2C1=O | false | CC1CC2CCCC2C1C | O=C1CCc2snnc21 | 154.194 | 37.1075 | 0.913 | 4 | 0 | 16 | 42.85 |
CON=CC1=CC=C(C)S1 | CON=Cc1ccc(C)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.222 | 43.659 | 2.03682 | 3 | 0 | 19 | 21.59 |
CCS(=O)(=O)C(C)(C)OC | CCS(=O)(=O)C(C)(C)OC | true | CCC(C)(C)C(C)(C)CC | 166.242 | 40.5488 | 0.8036 | 3 | 0 | 24 | 43.37 | |
CC1=C(C=CC#C)C=NS1 | C#CC=Cc1cnsc1C | false | CCCCC1CCCC1C | c1cnsc1 | 149.218 | 44.718 | 2.09792 | 2 | 0 | 17 | 12.89 |
CN1N=CC=C1S(N)(=O)=O | Cn1nccc1S(N)(=O)=O | false | CC1CCCC1C(C)(C)C | c1cn[nH]c1 | 161.186 | 34.5812 | -0.9325 | 4 | 1 | 17 | 77.98 |
CC1=NC(C#N)=C(S1)C#N | Cc1nc(C#N)c(C#N)s1 | false | CCC1CC(C)CC1CC | c1cscn1 | 149.178 | 36.281 | 1.19488 | 4 | 0 | 13 | 60.47 |
C=C(NC=O)C1=NSC=C1 | C=C(NC=O)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 154.194 | 40.3477 | 0.8598 | 3 | 1 | 16 | 41.99 |
NN=CC1=C2CCC2=NS1 | NN=Cc1snc2c1CC2 | false | CCCC1CCC2CCC12 | c1snc2c1CC2 | 153.21 | 41.3034 | 0.5343 | 4 | 1 | 17 | 51.27 |
CON=C1NS(=O)(=O)C=C1 | CON=C1C=CS(=O)(=O)N1 | false | CCCC1CCC(C)(C)C1 | N=C1C=CS(=O)(=O)N1 | 162.17 | 35.6395 | -0.607 | 4 | 1 | 16 | 67.76 |
CCC1C2N1C=NS2(=O)=O | CCC1C2N1C=NS2(=O)=O | true | CCC1C2CCC(C)(C)C12 | O=S1(=O)N=CN2CC21 | 160.198 | 37.1178 | -0.2216 | 3 | 0 | 18 | 49.51 |
CC=C1C=C(C)CS1(=O)=O | CC=C1C=C(C)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | C=C1C=CCS1(=O)=O | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
NC(=O)NCC1=CC=CS1 | NC(=O)NCc1cccs1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 156.21 | 40.7421 | 0.9164 | 2 | 2 | 18 | 55.12 |
N#CC1OCC2=CSN=C12 | N#CC1OCc2csnc21 | false | CCC1CCC2CCCC12 | c1snc2c1COC2 | 152.178 | 35.257 | 1.23798 | 4 | 0 | 14 | 45.91 |
CC(C)C1=NN=C(CO)S1 | CC(C)c1nnc(CO)s1 | false | CCC1CCC(C(C)C)C1 | c1nncs1 | 158.226 | 39.9208 | 1.1538 | 4 | 1 | 20 | 46.01 |
CC(=N)NC1=NSC=C1C | CC(=N)Nc1nscc1C | false | CC(C)CC1CCCC1C | c1cnsc1 | 155.226 | 43.8744 | 1.86059 | 3 | 2 | 19 | 48.77 |
NC1CC=CC2=NSN=C12 | NC1CC=Cc2nsnc21 | false | CC1CCCC2CCCC12 | C1=Cc2nsnc2CC1 | 153.21 | 40.4884 | 0.9548 | 4 | 1 | 17 | 51.8 |
NC(C1CC1N)S(N)(=O)=O | NC1CC1C(N)S(N)(=O)=O | false | CC1CC1C(C)C(C)(C)C | C1CC1 | 165.218 | 37.165 | -2.0931 | 4 | 3 | 21 | 112.2 |
NC1=CC2=C(S1)N=CNC2 | Nc1cc2c(s1)N=CNC2 | false | CC1CC2CCCCC2C1 | C1=Nc2sccc2CN1 | 153.21 | 43.7231 | 1.0933 | 4 | 2 | 17 | 50.41 |
CNS(=O)(=O)C(C)ON=C | C=NOC(C)S(=O)(=O)NC | false | CCCC(C)C(C)(C)CC | 166.202 | 38.0755 | -0.4862 | 4 | 1 | 20 | 67.76 | |
O=CC1=NSC=C1CC#C | C#CCc1csnc1C=O | false | CCCC1CCCC1CC | c1cnsc1 | 151.19 | 40.0385 | 1.1313 | 3 | 0 | 15 | 29.96 |
CC(=O)C=CS(=O)(=O)C=O | CC(=O)C=CS(=O)(=O)C=O | true | CCC(C)(C)CCC(C)C | 162.166 | 35.4913 | -0.3059 | 4 | 0 | 16 | 68.28 | |
CC1=CSC2=NCCCN12 | CC1=CSC2=NCCCN12 | true | CC1CCC2CCCCC12 | C1=CN2CCCN=C2S1 | 154.238 | 44.973 | 1.6562 | 3 | 0 | 20 | 15.6 |
CCC(OC)C1=CSC=C1 | CCC(OC)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 156.25 | 44.36 | 2.8456 | 2 | 0 | 22 | 9.23 |
O=S(=O)(CCC#N)C1CO1 | N#CCCS(=O)(=O)C1CO1 | false | CCCCC(C)(C)C1CC1 | C1CO1 | 161.182 | 33.7568 | -0.32882 | 4 | 0 | 17 | 70.46 |
C=C(CC=O)C1=CC=NS1 | C=C(CC=O)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 153.206 | 41.829 | 1.7453 | 3 | 0 | 17 | 29.96 |
CC(N)C1=CSN=C1C=C | C=Cc1nscc1C(C)N | false | CCC1CCCC1C(C)C | c1cnsc1 | 154.238 | 44.8074 | 1.8058 | 3 | 1 | 20 | 38.91 |
CC=COS(=O)(=O)CC=O | CC=COS(=O)(=O)CC=O | true | CCCCC(C)(C)CCC | 164.182 | 35.7498 | 0.0653 | 4 | 0 | 18 | 60.44 | |
C=CC1=CSC=C1C1CC1 | C=Cc1cscc1C1CC1 | false | CCC1CCCC1C1CC1 | c1cc(C2CC2)cs1 | 150.246 | 46.385 | 3.2685 | 1 | 0 | 20 | 0 |
CC1(COS(N)(=O)=O)CN1 | CC1(COS(N)(=O)=O)CN1 | true | CC(C)(C)CCC1(C)CC1 | C1CN1 | 166.202 | 35.4669 | -1.4316 | 4 | 2 | 20 | 91.33 |
ClC1=CN2C=COC2=C1Cl | Clc1cn2ccoc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2occn2c1 | 176.002 | 39.683 | 2.8391 | 2 | 0 | 13 | 17.55 |
C1CCN(C1)C1=NC=CS1 | c1csc(N2CCCC2)n1 | false | C1CCC(C2CCCC2)C1 | c1csc(N2CCCC2)n1 | 154.238 | 43.561 | 1.7433 | 3 | 0 | 20 | 16.13 |
CN1N=CC(C)=C(Cl)C1=O | Cc1cnn(C)c(=O)c1Cl | false | CC1CCC(C)C(C)C1C | O=c1cccn[nH]1 | 158.588 | 39.225 | 0.74212 | 3 | 0 | 17 | 34.89 |
CON(C=N)C1=CN=CS1 | CON(C=N)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 157.198 | 40.3857 | 1.11797 | 4 | 1 | 17 | 49.21 |
OCCS(=O)(=O)CCC=C | C=CCCS(=O)(=O)CCO | false | CCCCC(C)(C)CCC | 164.226 | 40.5536 | -0.0304 | 3 | 1 | 22 | 54.37 | |
CCN(C)CS(=O)(=O)CO | CCN(C)CS(=O)(=O)CO | true | CCC(C)CC(C)(C)CC | 167.23 | 39.1766 | -0.7398 | 4 | 1 | 23 | 57.61 | |
C=C1OC(=C)C2=NSN=C12 | C=c1oc(=C)c2nsnc12 | false | CC1CC(C)C2CCCC12 | C=c1oc(=C)c2nsnc12 | 152.178 | 39.975 | 0.1049 | 4 | 0 | 14 | 38.92 |
CN1CC1CN(O)C(N)=S | CN1CC1CN(O)C(N)=S | true | CC(C)C(C)CC1CC1C | C1CN1 | 161.23 | 41.6959 | -0.7648 | 3 | 2 | 21 | 52.5 |
CC#CC=CCS(C)(=O)=O | CC#CC=CCS(C)(=O)=O | true | CCCCCCC(C)(C)C | 158.222 | 42.3008 | 0.6105 | 2 | 0 | 20 | 34.14 | |
OC1=CSC2=C1C1CC1O2 | Oc1csc2c1C1CC1O2 | false | CC1CCC2CC3CC3C12 | c1cc2c(s1)OC1CC21 | 154.19 | 37.7578 | 1.702 | 3 | 1 | 16 | 29.46 |
CC1=C(O)SC(C#N)=C1C | Cc1c(O)sc(C#N)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 153.206 | 40.1728 | 1.94222 | 3 | 1 | 17 | 44.02 |
C=CN1SC(C=C)=NC1=N | C=Cc1nc(=N)n(C=C)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ncs[nH]1 | 153.21 | 42.4367 | 1.16757 | 4 | 1 | 17 | 41.67 |
ClC1=CC=C2OCCC2=C1 | Clc1ccc2c(c1)CCO2 | false | CC1CCC2CCCC2C1 | c1ccc2c(c1)CCO2 | 154.596 | 40.651 | 2.2749 | 1 | 0 | 17 | 9.23 |
NC1=CC(CN2CC2)=CS1 | Nc1cc(CN2CC2)cs1 | false | CC1CCC(CC2CC2)C1 | c1cc(CN2CC2)cs1 | 154.238 | 44.0084 | 1.1459 | 3 | 1 | 20 | 29.03 |
CC1=C(Cl)C(Cl)=COC1=N | Cc1c(Cl)c(Cl)coc1=N | false | CC1CCC(C)C(C)C1C | N=c1cccco1 | 178.018 | 39.3197 | 2.37429 | 2 | 1 | 15 | 36.99 |
CC1=CN=C(CC2CO2)S1 | Cc1cnc(CC2CO2)s1 | false | CC1CCC(CC2CC2)C1 | c1csc(CC2CO2)n1 | 155.222 | 40.295 | 1.39282 | 3 | 0 | 19 | 25.42 |
COC1=CCCNC(=S)N1 | COC1=CCCNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NC=CCCN1 | 158.226 | 43.4454 | 0.342 | 2 | 2 | 20 | 33.29 |
CC(=CC#C)C1=NSC=C1 | C#CC=C(C)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 149.218 | 44.598 | 2.1796 | 2 | 0 | 17 | 12.89 |
CN1CC=CC(N)S1(=O)=O | CN1CC=CC(N)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)CC=CCN1 | 162.214 | 38.6652 | -0.8974 | 3 | 1 | 20 | 63.4 |
CN=C1SN=C2OC=CN12 | CN=c1snc2occn12 | false | CCC1CCC2CCCC12 | N=c1snc2occn12 | 155.182 | 36.822 | 0.5193 | 5 | 0 | 15 | 42.8 |
S=C1NCCCOC=NN1 | S=C1NCCCOC=NN1 | true | CC1CCCCCCCC1 | S=C1NCCCOC=NN1 | 159.214 | 42.7974 | -0.1859 | 3 | 2 | 19 | 45.65 |
CC=COCS(=O)(=O)C=C | C=CS(=O)(=O)COC=CC | false | CCCCCC(C)(C)CC | 162.21 | 39.8828 | 1.0524 | 3 | 0 | 20 | 43.37 | |
O=S1(=O)CCN1N1CCC1 | O=S1(=O)CCN1N1CCC1 | true | CC1(C)CCC1C1CCC1 | O=S1(=O)CCN1N1CCC1 | 162.214 | 36.6828 | -0.7475 | 3 | 0 | 20 | 40.62 |
OCC1=CC2=NCCN2S1 | OCC1=CC2=NCCN2S1 | true | CCC1CC2CCCC2C1 | C1=CC2=NCCN2S1 | 156.21 | 41.7678 | 0.2385 | 4 | 1 | 18 | 35.83 |
OC1=C2N(C1)C=NS2(=O)=O | O=S1(=O)N=CN2CC(O)=C21 | false | CC1CC2CCC(C)(C)C12 | O=S1(=O)N=CN2CC=C21 | 160.154 | 33.7726 | -0.5992 | 4 | 1 | 14 | 69.97 |
NC1=CS(=O)(=O)C(CO)=C1 | NC1=CS(=O)(=O)C(CO)=C1 | true | CCC1CC(C)CC1(C)C | O=S1(=O)C=CC=C1 | 161.182 | 36.359 | -0.9089 | 4 | 2 | 17 | 80.39 |
CN=C1SN(CC=C)C=N1 | C=CCn1cnc(=NC)s1 | false | CCCC1CCC(CC)C1 | N=c1nc[nH]s1 | 155.226 | 41.788 | 0.6611 | 4 | 0 | 19 | 30.18 |
CC1(COCS1(=O)=O)C=C | C=CC1(C)COCS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CCOC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
CC1=NSC(=C1)N(O)C=N | Cc1cc(N(O)C=N)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 157.198 | 39.9002 | 1.25419 | 4 | 2 | 17 | 60.21 |
O=C1SN(C=C1)C1COC1 | O=c1ccn(C2COC2)s1 | false | CC1CCC(C2CCC2)C1 | O=c1ccn(C2COC2)s1 | 157.194 | 38.435 | 0.4811 | 4 | 0 | 17 | 31.23 |
CC(=O)CC1=C(C)SN=C1 | CC(=O)Cc1cnsc1C | false | CC(C)CC1CCCC1C | c1cnsc1 | 155.222 | 41.236 | 1.58302 | 3 | 0 | 19 | 29.96 |
COC1=C(O)SC(=N1)C#C | C#Cc1nc(OC)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 155.178 | 38.2658 | 0.8386 | 4 | 1 | 15 | 42.35 |
CCC1=C(OC=C)N=NS1 | C=COc1nnsc1CC | false | CCCC1CCCC1CC | c1csnn1 | 156.21 | 40.112 | 1.6228 | 4 | 0 | 18 | 35.01 |
CC1CC2NS(=O)(=O)C2C1 | CC1CC2NS(=O)(=O)C2C1 | true | CC1CC2CC(C)(C)C2C1 | O=S1(=O)NC2CCCC21 | 161.226 | 38.0295 | 0.0865 | 2 | 1 | 21 | 46.17 |
CC1=C(CC#C)C(Cl)=CN1 | C#CCc1c(Cl)c[nH]c1C | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 153.612 | 43.0767 | 2.15222 | 0 | 1 | 18 | 15.79 |
C1C2CN=C3SC=CN3N12 | C1=CN2C(=NCC3CN32)S1 | false | C1CC2CCC3CC3C2C1 | C1=CN2C(=NCC3CN32)S1 | 153.21 | 41.366 | 0.4752 | 4 | 0 | 17 | 18.61 |
CN(C(C)=N)C1=CC=NS1 | CC(=N)N(C)c1ccns1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 155.226 | 43.9177 | 1.57647 | 3 | 1 | 19 | 39.98 |
COC1=CCS(=O)(=O)CC1 | COC1=CCS(=O)(=O)CC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CC=CCC1 | 162.21 | 38.3628 | 0.3352 | 3 | 0 | 20 | 43.37 |
CN(C(N)=S)C(=N)CC#C | C#CCC(=N)N(C)C(N)=S | false | CCCC(C)C(C)C(C)C | 155.226 | 45.7251 | 0.16237 | 2 | 2 | 19 | 53.11 | |
CCOC1=NN=CS1(=O)=O | CCOC1=NN=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=NN=C1 | 162.17 | 36.4728 | -0.2494 | 5 | 0 | 16 | 68.09 |
CC1=C(C)S(=O)(=O)C(=O)O1 | CC1=C(C)S(=O)(=O)C(=O)O1 | true | CC1CC(C)C(C)(C)C1C | O=C1OC=CS1(=O)=O | 162.166 | 33.7748 | 0.8028 | 4 | 0 | 16 | 60.44 |
NCC1=C(C#C)C(=N)SN1 | C#Cc1c(CN)[nH]sc1=N | false | CCC1CCC(C)C1CC | N=c1cc[nH]s1 | 153.21 | 40.3508 | -0.00433 | 3 | 3 | 17 | 65.66 |
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