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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC(C=C)C1=CN=NS1 | C=CC(CC)c1cnns1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 154.238 | 43.138 | 2.2177 | 3 | 0 | 20 | 25.78 |
CCOC1(C)CS(=O)(=O)C1 | CCOC1(C)CS(=O)(=O)C1 | true | CCCC1(C)CC(C)(C)C1 | O=S1(=O)CCC1 | 164.226 | 38.6848 | 0.21 | 3 | 0 | 22 | 43.37 |
N=C1SC=C2N=CC(=O)N12 | N=c1scc2n1C(=O)C=N2 | false | CC1CCC2CCC(C)C12 | N=c1scc2n1C(=O)C=N2 | 153.166 | 36.9422 | 0.38517 | 5 | 1 | 13 | 58.21 |
COC1COC2=C1C=NS2 | COC1COc2sncc21 | false | CCC1CCC2CCCC12 | c1nsc2c1CCO2 | 157.194 | 37.359 | 1.223 | 4 | 0 | 17 | 31.35 |
CCC1=CC(CO)=C(C)S1 | CCc1cc(CO)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 156.25 | 44.3568 | 2.11122 | 2 | 1 | 22 | 20.23 |
CNC1=CC(Cl)=C(CO)N1 | CNc1cc(Cl)c(CO)[nH]1 | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 160.604 | 41.2722 | 1.2021 | 2 | 3 | 19 | 48.05 |
CC=COC1=C(O)C=CS1 | CC=COc1sccc1O | false | CCCCC1CCCC1C | c1ccsc1 | 156.206 | 41.4258 | 2.3661 | 3 | 1 | 18 | 29.46 |
CNS(=O)(=O)CC#CC#C | C#CC#CCS(=O)(=O)NC | false | CCCCCC(C)(C)CC | 157.194 | 39.4555 | -0.8278 | 2 | 1 | 17 | 46.17 | |
CCN(C)C1=CC(=O)SN1 | CCN(C)c1cc(=O)s[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1cc[nH]s1 | 158.226 | 43.8837 | 0.8925 | 3 | 1 | 20 | 36.1 |
NC1C2CN2C(=S)NC1=O | NC1C(=O)NC(=S)N2CC12 | false | CC1CC(C)C2CC2C1C | O=C1CC2CN2C(=S)N1 | 157.198 | 39.2101 | -1.5874 | 3 | 2 | 17 | 58.13 |
CN=C1NC(C)=C(S1)C=C | C=Cc1sc(=NC)[nH]c1C | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 154.238 | 44.9847 | 1.55812 | 2 | 1 | 20 | 28.15 |
C1C=NN=C1C1=CC=CS1 | C1=NN=C(c2cccs2)C1 | false | C1CCC(C2CCCC2)C1 | C1=NN=C(c2cccs2)C1 | 150.206 | 43.965 | 1.9267 | 3 | 0 | 16 | 24.72 |
CNC1=CC(C#N)=C(N)S1 | CNc1cc(C#N)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 153.21 | 42.9931 | 1.24368 | 4 | 2 | 17 | 61.84 |
NC1(CCC1)C1=NN=CS1 | NC1(c2nncs2)CCC1 | false | CC1(C2CCCC2)CCC1 | c1nnc(C2CCC2)s1 | 155.226 | 39.6254 | 0.876 | 4 | 1 | 19 | 51.8 |
O=S1(=O)NCC2CCC2N1 | O=S1(=O)NCC2CCC2N1 | true | CC1(C)CCC2CCC2C1 | O=S1(=O)NCC2CCC2N1 | 162.214 | 36.5702 | -0.7974 | 2 | 2 | 20 | 58.2 |
O=C1C2CNC1S(=O)(=O)N2 | O=C1C2CNC1S(=O)(=O)N2 | true | CC1C2CCC1C(C)(C)C2 | O=C1C2CNC1S(=O)(=O)N2 | 162.17 | 32.6412 | -2.2136 | 4 | 2 | 16 | 75.27 |
CN1C=C(CC=C)SC1=O | C=CCc1cn(C)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1[nH]ccs1 | 155.222 | 43.461 | 1.1753 | 3 | 0 | 19 | 22 |
C#CC1=C2N=CSC2=NO1 | C#Cc1onc2scnc12 | false | CCC1CCC2CCCC12 | c1nc2conc2s1 | 150.162 | 37.616 | 1.2656 | 4 | 0 | 12 | 38.92 |
CNC(C)C1=CNSC1=O | CNC(C)c1c[nH]sc1=O | false | CCC(C)C1CCCC1C | O=c1cc[nH]s1 | 158.226 | 42.4144 | 0.7168 | 3 | 2 | 20 | 44.89 |
CC(=CNO)C1=CSC=C1 | CC(=CNO)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 155.222 | 42.8922 | 2.0877 | 3 | 2 | 19 | 32.26 |
CC1(NC1C#C)S(C)(=O)=O | C#CC1NC1(C)S(C)(=O)=O | false | CCC1CC1(C)C(C)(C)C | C1CN1 | 159.21 | 39.0055 | -0.6478 | 3 | 1 | 19 | 56.08 |
CNC(=S)NCC1COC1 | CNC(=S)NCC1COC1 | true | CCC(C)CCC1CCC1 | C1COC1 | 160.242 | 43.9694 | -0.2733 | 2 | 2 | 22 | 33.29 |
CC1(C)C2CCNC(=S)N12 | CC1(C)C2CCNC(=S)N21 | false | CC1CCCC2C1C2(C)C | S=C1NCCC2CN12 | 156.254 | 44.9237 | 0.7274 | 1 | 1 | 22 | 15.04 |
CNC1=CN=CC(C)=C1Cl | CNc1cncc(C)c1Cl | false | CCC1CCCC(C)C1C | c1ccncc1 | 156.616 | 43.5307 | 2.08512 | 2 | 1 | 19 | 24.92 |
CCC12NC(C=C1)S2(=O)=O | CCC12C=CC(N1)S2(=O)=O | false | CCC12CCC(C1)C2(C)C | O=S1(=O)C2C=CC1N2 | 159.21 | 38.0055 | 0.0066 | 3 | 1 | 19 | 46.17 |
NC(=N)C(=C)C1=CSC=N1 | C=C(C(=N)N)c1cscn1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 153.21 | 43.0621 | 1.09227 | 3 | 2 | 17 | 62.76 |
CN1SC(=NN=C)C(O)=C1 | C=NN=c1sn(C)cc1O | false | CCCC1CC(C)CC1C | N=c1cc[nH]s1 | 157.198 | 40.0668 | 0.3085 | 5 | 1 | 17 | 49.88 |
CCCN(C)S(=O)(=O)NN | CCCN(C)S(=O)(=O)NN | true | CCCC(C)C(C)(C)CC | 167.234 | 39.1639 | -0.9637 | 3 | 2 | 23 | 75.43 | |
O=S1(=O)C=COC2COC12 | O=S1(=O)C=COC2COC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)C=COC2COC21 | 162.166 | 32.6728 | -0.3725 | 4 | 0 | 16 | 52.6 |
CCC1=CSC(=NC)N1N | CCc1csc(=NC)n1N | false | CCC1CCC(CC)C1C | N=c1[nH]ccs1 | 157.242 | 43.3244 | 0.3563 | 4 | 1 | 21 | 43.31 |
C=C1CS(=O)(=O)NC(=N)N1 | C=C1CS(=O)(=O)NC(=N)N1 | true | CC1CC(C)CC(C)(C)C1 | C=C1CS(=O)(=O)NC(=N)N1 | 161.186 | 36.9249 | -1.04253 | 3 | 3 | 17 | 82.05 |
CNCS(=O)(=O)C=NOC | CNCS(=O)(=O)C=NOC | true | CCCCC(C)(C)CCC | 166.202 | 38.3475 | -0.8322 | 5 | 1 | 20 | 67.76 | |
O=CCC1=CSN=C1C=O | O=CCc1csnc1C=O | false | CCCC1CCCC1CC | c1cnsc1 | 155.178 | 37.2695 | 0.697 | 4 | 0 | 15 | 47.03 |
CNC(=S)N1CCCC1=O | CNC(=S)N1CCCC1=O | true | CCC(C)C1CCCC1C | O=C1CCCN1 | 158.226 | 42.6047 | 0.1131 | 2 | 1 | 20 | 32.34 |
NC1=CC(=O)S(=O)(=O)N=C1 | NC1=CC(=O)S(=O)(=O)N=C1 | true | CC1CCC(C)(C)C(C)C1 | O=C1C=CC=NS1(=O)=O | 160.154 | 34.6892 | -1.2302 | 4 | 1 | 14 | 89.59 |
OC1=C2CC3CN3C2=NS1 | Oc1snc2c1CC1CN21 | false | CC1CCC2C1CC1CC12 | c1snc2c1CC1CN21 | 154.194 | 38.6168 | 0.5934 | 4 | 1 | 16 | 36.13 |
NCC(=NO)C1=NSC=C1 | NCC(=NO)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 157.198 | 39.4919 | 0.2801 | 5 | 2 | 17 | 71.5 |
CC1=C2N(CC2=CS1)C=N | Cc1scc2c1N(C=N)C2 | false | CCC1CC2CCC(C)C12 | c1scc2c1CN2 | 152.222 | 44.0227 | 1.98359 | 2 | 1 | 18 | 27.09 |
CCC1=C(SN=C1)C1CN1 | CCc1cnsc1C1CN1 | false | CCC1CCCC1C1CC1 | c1cc(C2CN2)sn1 | 154.238 | 42.2357 | 1.3498 | 3 | 1 | 20 | 34.83 |
O=CCC=CS(=O)(=O)C=O | O=CCC=CS(=O)(=O)C=O | true | CCCCCC(C)(C)CC | 162.166 | 35.4913 | -0.3059 | 4 | 0 | 16 | 68.28 | |
CC1CN1S(=O)(=O)N1CC1 | CC1CN1S(=O)(=O)N1CC1 | true | CC1CC1C(C)(C)C1CC1 | O=S(=O)(N1CC1)N1CC1 | 162.214 | 36.6608 | -0.7491 | 2 | 0 | 20 | 40.16 |
CC1COS(=O)(=O)C1C=C | C=CC1C(C)COS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)CCCO1 | 162.21 | 38.0208 | 0.5371 | 3 | 0 | 20 | 43.37 |
CCN1SC=C2CCN=C12 | CCN1SC=C2CCN=C21 | false | CCC1CCC2CCCC12 | C1=C2CCN=C2NS1 | 154.238 | 44.973 | 1.6562 | 3 | 0 | 20 | 15.6 |
ClC1=CN(C=O)C(C=C)=C1 | C=Cc1cc(Cl)cn1C=O | false | CCC1CC(C)CC1CC | c1cc[nH]c1 | 155.584 | 41.6815 | 1.8228 | 2 | 0 | 16 | 22 |
CC12CC(C1)CNC(=S)N2 | CC12CC(CNC(=S)N1)C2 | false | CC1CCC2CC(C)(C1)C2 | S=C1NCC2CC(C2)N1 | 156.254 | 44.8654 | 0.6328 | 1 | 2 | 22 | 24.06 |
CCC1=C(CO)NSC1=N | CCc1c(CO)[nH]sc1=N | false | CCC1CCC(C)C1CC | N=c1cc[nH]s1 | 158.226 | 39.8252 | 0.61037 | 3 | 3 | 20 | 59.87 |
CCCC1=C(CO)SN=C1 | CCCc1cnsc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 157.238 | 42.0318 | 1.5879 | 3 | 1 | 21 | 33.12 |
CCC1=CSC=C1C(C)=C | C=C(C)c1cscc1CC | false | CCC1CCCC1C(C)C | c1ccsc1 | 152.262 | 48.405 | 3.3436 | 1 | 0 | 22 | 0 |
CN(C)S(=O)(=O)CCCO | CN(C)S(=O)(=O)CCCO | true | CCCCC(C)(C)C(C)C | 167.23 | 39.1766 | -0.7398 | 3 | 1 | 23 | 57.61 | |
CC(C1(O)CC1)S(O)(=O)=O | CC(C1(O)CC1)S(=O)(=O)O | false | CC(C(C)(C)C)C1(C)CC1 | C1CC1 | 166.198 | 35.1944 | -0.2124 | 3 | 2 | 20 | 74.6 |
CS(=O)(=O)C1CCNCC1 | CS(=O)(=O)C1CCNCC1 | true | CC(C)(C)C1CCCCC1 | C1CCNCC1 | 163.242 | 40.7355 | -0.217 | 3 | 1 | 23 | 46.17 |
CN1CC(C)(O)CNC1=S | CN1CC(C)(O)CNC1=S | true | CC1CCC(C)(C)CC1C | S=C1NCCCN1 | 160.242 | 43.8545 | -0.4427 | 2 | 2 | 22 | 35.5 |
CC=NN1C(=C)CNC1=S | C=C1CNC(=S)N1N=CC | false | CCCC1C(C)CCC1C | C=C1CNC(=S)N1 | 155.226 | 45.7457 | 0.6959 | 2 | 1 | 19 | 27.63 |
O=CNC1=NC(=NS1)C#C | C#Cc1nsc(NC=O)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 153.166 | 37.5307 | 0.0877 | 4 | 1 | 13 | 54.88 |
CC=C1C2CC2CS1(=O)=O | CC=C1C2CC2CS1(=O)=O | true | CCC1C2CC2CC1(C)C | C=C1C2CC2CS1(=O)=O | 158.222 | 39.1408 | 0.9547 | 2 | 0 | 20 | 34.14 |
CCC1=NOC(C#N)=C1Cl | CCc1noc(C#N)c1Cl | false | CCC1CCC(CC)C1C | c1cnoc1 | 156.572 | 35.606 | 1.76208 | 3 | 0 | 15 | 49.82 |
O=S1(=O)OCC2C(C#C)N12 | C#CC1C2COS(=O)(=O)N12 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)OCC2CN21 | 159.166 | 33.1198 | -1.0526 | 3 | 0 | 15 | 46.38 |
O=S1(=O)C2CC2OC1C#N | N#CC1OC2CC2S1(=O)=O | false | CCC1CC2CC2C1(C)C | O=S1(=O)COC2CC21 | 159.166 | 31.5988 | -0.57802 | 4 | 0 | 15 | 67.16 |
CCN(C)C1CS(=O)(=O)C1 | CCN(C)C1CS(=O)(=O)C1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCC1 | 163.242 | 40.7458 | -0.2649 | 3 | 0 | 23 | 37.38 |
COC1=CN(C)C(=S)NC1 | COC1=CN(C)C(=S)NC1 | true | CCC1CCC(C)C(C)C1 | S=C1NC=CCN1 | 158.226 | 43.4557 | 0.2941 | 2 | 1 | 20 | 24.5 |
CCNS(=O)(=O)OCC#C | C#CCOS(=O)(=O)NCC | false | CCCCC(C)(C)CCC | 163.198 | 37.3815 | -0.5095 | 3 | 1 | 19 | 55.4 | |
CCOC1=C(CC)SC=C1 | CCOc1ccsc1CC | false | CCCC1CCCC1CC | c1ccsc1 | 156.25 | 44.866 | 2.7092 | 2 | 0 | 22 | 9.23 |
CN(C)C1=C(N=CS1)C#N | CN(C)c1scnc1C#N | false | CCC1CCCC1C(C)C | c1cscn1 | 153.21 | 41.156 | 1.08078 | 4 | 0 | 17 | 39.92 |
COC1=CSC2=C1CC=C2 | COc1csc2c1CC=C2 | false | CCC1CCC2CCCC12 | C1=Cc2sccc2C1 | 152.218 | 43.609 | 2.326 | 2 | 0 | 18 | 9.23 |
N=CN1N=CC2=C1C=CS2 | N=Cn1ncc2sccc21 | false | CCC1CCC2CCCC12 | c1cc2[nH]ncc2s1 | 151.194 | 41.7917 | 1.55297 | 4 | 1 | 15 | 41.67 |
C1NC1C1CC2=NSC=C12 | c1snc2c1C(C1CN1)C2 | false | C1CC2CC(C3CC3)C2C1 | c1snc2c1C(C1CN1)C2 | 152.222 | 40.3497 | 0.7546 | 3 | 1 | 18 | 34.83 |
S=C1NC=CC2(CNC2)N1 | S=C1NC=CC2(CNC2)N1 | true | CC1CCCC2(CCC2)C1 | S=C1NC=CC2(CNC2)N1 | 155.226 | 43.6101 | -0.6802 | 2 | 3 | 19 | 36.09 |
O=S1(=O)C=CC2=C1COC2 | O=S1(=O)C=CC2=C1COC2 | true | CC1(C)CCC2CCCC21 | O=S1(=O)C=CC2=C1COC2 | 158.178 | 35.9048 | 0.2128 | 3 | 0 | 16 | 43.37 |
CC(C#C)N(N)S(C)(=O)=O | C#CC(C)N(N)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 162.214 | 39.1652 | -0.8566 | 3 | 1 | 20 | 63.4 | |
ClC1=CSC2=C1C(=N)NC2 | N=C1NCc2scc(Cl)c21 | false | CC1CCC2CCC(C)C12 | N=C1NCc2sccc21 | 172.64 | 42.9974 | 1.83007 | 2 | 2 | 15 | 35.88 |
CON1CC(C#C)S1(=O)=O | C#CC1CN(OC)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 161.182 | 35.2558 | -0.805 | 3 | 0 | 17 | 46.61 |
CCN(C)C1=NC=C(N)S1 | CCN(C)c1ncc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.242 | 45.4704 | 1.1814 | 4 | 1 | 21 | 42.15 |
NC(=S)NOCC1(N)CC1 | NC(=S)NOCC1(N)CC1 | true | CC(C)CCCC1(C)CC1 | C1CC1 | 161.23 | 42.0255 | -0.7575 | 3 | 3 | 21 | 73.3 |
CC1=COC(C(N)=C)=C1Cl | C=C(N)c1occ(C)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccoc1 | 157.6 | 41.6764 | 2.17082 | 2 | 1 | 18 | 39.16 |
CS(=O)(=O)C1=CC2CC1C2 | CS(=O)(=O)C1=CC2CC1C2 | true | CC(C)(C)C1CC2CC1C2 | C1=CC2CC1C2 | 158.222 | 39.1408 | 0.9547 | 2 | 0 | 20 | 34.14 |
C=C1CC2=NSC=C2C1=O | C=C1Cc2nscc2C1=O | false | CC1CC2CCCC2C1C | C=C1Cc2nscc2C1=O | 151.19 | 39.2885 | 1.4381 | 3 | 0 | 15 | 29.96 |
NCCCC1=C(O)SN=N1 | NCCCc1nnsc1O | false | CCCCC1CCCC1C | c1csnn1 | 159.214 | 38.9492 | 0.135 | 5 | 2 | 19 | 72.03 |
CC1C=CN(C(N)=S)C1=C | C=C1C(C)C=CN1C(N)=S | false | CC(C)C1CCC(C)C1C | C=C1CC=CN1 | 154.238 | 46.0684 | 1.2091 | 1 | 1 | 20 | 29.26 |
NCC=CC1=C(N)C=NS1 | NCC=Cc1sncc1N | false | CCCCC1CCCC1C | c1cnsc1 | 155.226 | 44.6148 | 0.6972 | 4 | 2 | 19 | 64.93 |
OC1CC2(CO2)CS1(=O)=O | O=S1(=O)CC2(CO2)CC1O | false | CC1CC2(CC2)CC1(C)C | O=S1(=O)CCC2(CO2)C1 | 164.182 | 33.0936 | -1.1077 | 4 | 1 | 18 | 66.9 |
NN1N=CC2=C1C(Cl)=CS2 | Nn1ncc2scc(Cl)c21 | false | CC1CCC2CCC(C)C12 | c1cc2[nH]ncc2s1 | 173.628 | 42.7704 | 1.465 | 4 | 1 | 14 | 43.84 |
O=CC1CNC(=S)NC=C1 | O=CC1C=CNC(=S)NC1 | false | CCC1CCCC(C)CC1 | S=C1NC=CCCN1 | 156.21 | 42.4304 | -0.2071 | 2 | 2 | 18 | 41.13 |
O=CS(=O)(=O)C1=CCCC1 | O=CS(=O)(=O)C1=CCCC1 | true | CCC(C)(C)C1CCCC1 | C1=CCCC1 | 160.194 | 37.6043 | 0.6592 | 3 | 0 | 18 | 51.21 |
OC1=C(SC=N1)C=CC=C | C=CC=Cc1scnc1O | false | CCCCC1CCCC1C | c1cscn1 | 153.206 | 43.0098 | 2.0479 | 3 | 1 | 17 | 33.12 |
CCC(=C)C1=NC(=O)NS1 | C=C(CC)c1nc(=O)[nH]s1 | false | CCC(C)C1CCC(C)C1 | O=c1ncs[nH]1 | 156.21 | 42.0597 | 1.2546 | 3 | 1 | 18 | 45.75 |
CC=NNCC1=CSC=N1 | CC=NNCc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.226 | 43.1197 | 1.2384 | 4 | 1 | 19 | 37.28 |
NN1C2CNC2CS1(=O)=O | NN1C2CNC2CS1(=O)=O | true | CC1C2CCC2CC1(C)C | O=S1(=O)CC2NCC2N1 | 163.202 | 35.3919 | -2.1541 | 4 | 2 | 19 | 75.43 |
CC1NCC=CNS1(=O)=O | CC1NCC=CNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CNCC=CN1 | 162.214 | 38.6602 | -0.6313 | 3 | 2 | 20 | 58.2 |
CCC1=C(C)N(O)C=C1Cl | CCc1c(Cl)cn(O)c1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.616 | 40.7415 | 2.24962 | 2 | 1 | 20 | 25.16 |
CCCC1=CC(=CS1)C#N | CCCc1cc(C#N)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 151.234 | 43.029 | 2.57228 | 2 | 0 | 19 | 23.79 |
CC(OS(=O)(=O)C=C)=NN | C=CS(=O)(=O)OC(C)=NN | false | CCC(C)CC(C)(C)CC | 164.186 | 37.4982 | -0.2316 | 5 | 1 | 18 | 81.75 | |
CC1C(C)C1C1=NC=CS1 | CC1C(C)C1c1nccs1 | false | CC1C(C)C1C1CCCC1 | c1csc(C2CC2)n1 | 153.25 | 43.183 | 2.5125 | 2 | 0 | 21 | 12.89 |
CN1CC(C)(O)S(=O)(=O)C1 | CN1CC(C)(O)S(=O)(=O)C1 | true | CC1CC(C)(C)C(C)(C)C1 | O=S1(=O)CCNC1 | 165.214 | 37.0406 | -0.9874 | 4 | 1 | 21 | 57.61 |
COCCC1=C(C)N=NS1 | COCCc1snnc1C | false | CCCCC1CCCC1C | c1csnn1 | 158.226 | 40.226 | 1.03542 | 4 | 0 | 20 | 35.01 |
NCC1=CCC2=C1C=CS2 | NCC1=CCc2sccc21 | false | CCC1CCC2CCCC12 | C1=Cc2ccsc2C1 | 151.234 | 45.0544 | 1.6463 | 2 | 1 | 19 | 26.02 |
CN(CC=O)C1=CN=NS1 | CN(CC=O)c1cnns1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 157.198 | 39.243 | 0.1732 | 5 | 0 | 17 | 46.09 |
CCC1=C(Cl)C(OC)=CS1 | CCc1scc(OC)c1Cl | false | CCC1CCC(CC)C1C | c1ccsc1 | 176.668 | 45.259 | 2.9725 | 2 | 0 | 19 | 9.23 |
CC1NC1S(=O)(=O)N(C)C | CC1NC1S(=O)(=O)N(C)C | true | CC1CC1C(C)(C)C(C)C | C1CN1 | 164.23 | 38.9925 | -0.8044 | 3 | 1 | 22 | 59.32 |
NC1=CC(CCCO)=CS1 | Nc1cc(CCCO)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.238 | 44.1382 | 1.2552 | 3 | 2 | 21 | 46.25 |
N=C1SNC(=O)N1CC#C | C#CCn1c(=O)[nH]sc1=N | false | CCCC1C(C)CCC1C | N=c1[nH]c(=O)[nH]s1 | 155.182 | 37.6174 | -0.64943 | 4 | 2 | 15 | 61.64 |
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