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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1CN=C2C=NSN12 | CCC1CN=C2C=NSN21 | false | CCC1CCC2CCCC12 | C1=NSN2CCN=C12 | 155.226 | 44.303 | 1.1267 | 4 | 0 | 19 | 27.96 |
CCC1=C(C)SC(=N)N1O | CCc1c(C)sc(=N)n1O | false | CCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 158.226 | 39.4632 | 1.13719 | 4 | 2 | 20 | 49.01 |
NS(=O)(=O)C#CCCCO | NS(=O)(=O)C#CCCCO | true | CCCCCCC(C)(C)C | 163.198 | 37.203 | -0.9917 | 3 | 2 | 19 | 80.39 | |
O1C=C2C(=C1)C1=NSN=C21 | c1occ2c1-c1nsnc1-2 | false | C1CC2C(C1)C1CCCC21 | c1occ2c1-c1nsnc1-2 | 150.162 | 36.605 | 1.7785 | 4 | 0 | 12 | 38.92 |
CC(C#N)C1NCS1(=O)=O | CC(C#N)C1NCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CNC1 | 160.198 | 35.4875 | -0.55232 | 4 | 1 | 18 | 69.96 |
CC1=CS(=O)(=O)NCC=C1 | CC1=CS(=O)(=O)NCC=C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CC=CCN1 | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
CC1CCCC2=C1C=CS2 | CC1CCCc2sccc21 | false | CC1CCCC2CCCC12 | c1cc2c(s1)CCCC2 | 152.262 | 45.672 | 3.1879 | 1 | 0 | 22 | 0 |
C=CC1=NC2=C(CCO2)S1 | C=Cc1nc2c(s1)CCO2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CCO2 | 153.206 | 41.404 | 1.721 | 3 | 0 | 17 | 22.12 |
NN1C=CC(=C)CNC1=S | C=C1C=CN(N)C(=S)NC1 | false | CC1CCC(C)C(C)CC1 | C=C1C=CNC(=S)NC1 | 155.226 | 44.9071 | 0.1201 | 2 | 2 | 19 | 41.29 |
CNC1=C(C)SN=C1C#C | C#Cc1nsc(C)c1NC | false | CCC1CCC(C)C1CC | c1cnsc1 | 152.222 | 44.3327 | 1.47452 | 3 | 1 | 18 | 24.92 |
OC1=CSC(C=NN=C)=N1 | C=NN=Cc1nc(O)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.182 | 40.9218 | 0.8832 | 5 | 1 | 15 | 57.84 |
O=S1(=O)CCC(=NN1)C#N | N#CC1=NNS(=O)(=O)CC1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)CCC=NN1 | 159.17 | 34.5875 | -0.81092 | 4 | 1 | 15 | 82.32 |
CC(=C)COC1=CSN=N1 | C=C(C)COc1csnn1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 156.21 | 40.218 | 1.493 | 4 | 0 | 18 | 35.01 |
CC1=NSN=C1CC=NO | Cc1nsnc1CC=NO | false | CCCCC1CCCC1C | c1cnsn1 | 157.198 | 38.6285 | 0.84902 | 5 | 1 | 17 | 58.37 |
CC(CO)C1=C(C)N=NS1 | Cc1nnsc1C(C)CO | false | CCC(C)C1CCCC1C | c1csnn1 | 158.226 | 40.1468 | 0.94232 | 4 | 1 | 20 | 46.01 |
O=S1(=O)CC2(COC=C2)N1 | O=S1(=O)CC2(C=COC2)N1 | false | CC1(C)CC2(CCCC2)C1 | O=S1(=O)CC2(C=COC2)N1 | 161.182 | 34.7455 | -0.7979 | 3 | 1 | 17 | 55.4 |
OC1C2CS(=O)(=O)C(=C)C12 | C=C1C2C(O)C2CS1(=O)=O | false | CC1C2CC(C)(C)C(C)C12 | C=C1C2CC2CS1(=O)=O | 160.194 | 35.9136 | -0.4646 | 3 | 1 | 18 | 54.37 |
CC(C#C)C1=C(O)SN=N1 | C#CC(C)c1nnsc1O | false | CCC(C)C1CCCC1C | c1csnn1 | 154.194 | 38.8218 | 0.9804 | 4 | 1 | 16 | 46.01 |
N#CC1=CSC=C1C1CC1 | N#Cc1cscc1C1CC1 | false | CCC1CCCC1C1CC1 | c1cc(C2CC2)cs1 | 149.218 | 41.009 | 2.49718 | 2 | 0 | 17 | 23.79 |
CNC(=S)NNC1(C)CC1 | CNC(=S)NNC1(C)CC1 | true | CCC(C)CCC1(C)CC1 | C1CC1 | 159.258 | 45.5681 | 0.1374 | 2 | 3 | 23 | 36.09 |
CCN(C=CC#C)C(N)=S | C#CC=CN(CC)C(N)=S | false | CCCCC(CC)C(C)C | 154.238 | 47.1384 | 0.6988 | 1 | 1 | 20 | 29.26 | |
CC1=CC2=C(N=NS2)C1O | CC1=Cc2snnc2C1O | false | CC1CC2CCCC2C1C | C1=Cc2snnc2C1 | 154.194 | 38.5198 | 0.9884 | 4 | 1 | 16 | 46.01 |
O=CN=C1SC=C2CCN12 | O=CN=c1scc2n1CC2 | false | CCCC1CCC2CCC12 | N=c1scc2n1CC2 | 154.194 | 37.64 | 0.1628 | 3 | 0 | 16 | 34.36 |
NN1C=C(O)C2=C1N=CS2 | Nn1cc(O)c2scnc21 | false | CC1CC(C)C2CCCC12 | c1cc2scnc2[nH]1 | 155.182 | 39.4252 | 0.5172 | 5 | 2 | 15 | 64.07 |
NC(=O)C1=NC=NC=C1Cl | NC(=O)c1ncncc1Cl | false | CC(C)C1CCCCC1C | c1cncnc1 | 157.56 | 35.5599 | 0.2289 | 3 | 1 | 14 | 68.87 |
C=CC(=C)OC1=CC=NS1 | C=CC(=C)Oc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 153.206 | 42.079 | 2.2216 | 3 | 0 | 17 | 22.12 |
CC1CNC2=C(N)SC=C12 | CC1CNc2c1csc2N | false | CC1CCC2C(C)CCC12 | c1scc2c1CCN2 | 154.238 | 45.6361 | 1.8593 | 3 | 2 | 20 | 38.05 |
NC(CC#C)S(=O)(=O)NO | C#CCC(N)S(=O)(=O)NO | false | CCCC(C)C(C)(C)CC | 164.186 | 35.2674 | -1.3969 | 4 | 3 | 18 | 92.42 | |
CCC(C)C1=CNSC1=O | CCC(C)c1c[nH]sc1=O | false | CCC(C)C1CCCC1C | O=c1cc[nH]s1 | 157.238 | 43.6457 | 1.9499 | 2 | 1 | 21 | 32.86 |
CN(N=CC=C)C(=S)NO | C=CC=NN(C)C(=S)NO | false | CCCCC(C)C(C)CC | 159.214 | 43.9722 | 0.3537 | 3 | 2 | 19 | 47.86 | |
OC1CC(=C)S(=O)(=O)C1=O | C=C1CC(O)C(=O)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1CCC(=O)S1(=O)=O | 162.166 | 33.6906 | -0.7939 | 4 | 1 | 16 | 71.44 |
CNN1C=C(SC1=N)C#N | CNn1cc(C#N)sc1=N | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 154.198 | 38.1634 | 0.07405 | 5 | 2 | 16 | 64.6 |
CC1=CSC2=C1CCCC2 | Cc1csc2c1CCCC2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)CCCC2 | 152.262 | 45.698 | 2.93532 | 1 | 0 | 22 | 0 |
CC1OCC1(C)NC(N)=S | CC1OCC1(C)NC(N)=S | true | CC(C)CC1(C)CCC1C | C1COC1 | 160.242 | 43.7401 | -0.003 | 2 | 2 | 22 | 47.28 |
C1ON=CC1C1=CSC=C1 | C1=NOCC1c1ccsc1 | false | C1CCC(C2CCCC2)C1 | C1=NOCC1c1ccsc1 | 153.206 | 41.504 | 1.8477 | 3 | 0 | 17 | 21.59 |
O=C1NSC(CN2CC2)=C1 | O=c1cc(CN2CC2)s[nH]1 | false | CC1CCC(CC2CC2)C1 | O=c1cc(CN2CC2)s[nH]1 | 156.21 | 40.2167 | 0.252 | 3 | 1 | 18 | 35.87 |
C=COC1=NSC=C1C=C | C=COc1nscc1C=C | false | CCCC1CCCC1CC | c1cnsc1 | 153.206 | 43.03 | 2.3084 | 3 | 0 | 17 | 22.12 |
NC1C=NN2C(=O)SC=C12 | NC1C=Nn2c1csc2=O | false | CC1CCC2C(C)CCC12 | O=c1scc2n1N=CC2 | 155.182 | 39.3974 | -0.2429 | 5 | 1 | 15 | 60.38 |
C=C(C#C)C1OCS1(=O)=O | C#CC(=C)C1OCS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)COC1 | 158.178 | 36.6328 | -0.0956 | 3 | 0 | 16 | 43.37 |
CC(=C)C1=NC(SN1)=NO | C=C(C)c1nc(=NO)s[nH]1 | false | CCC1CCC(C(C)C)C1 | N=c1nc[nH]s1 | 157.198 | 38.5222 | 0.7942 | 4 | 2 | 17 | 61.27 |
O=CC1CC1C1=NSC=C1 | O=CC1CC1c1ccsn1 | false | CCC1CC1C1CCCC1 | c1cc(C2CC2)ns1 | 153.206 | 39.026 | 1.4455 | 3 | 0 | 17 | 29.96 |
C=CC1=CSN2CCN=C12 | C=CC1=CSN2CCN=C12 | true | CCC1CCC2CCCC12 | C1=CC2=NCCN2S1 | 152.222 | 44.879 | 1.4322 | 3 | 0 | 18 | 15.6 |
CC=C(C)C1=NSC(O)=C1 | CC=C(C)c1cc(O)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 155.222 | 43.1038 | 2.2719 | 3 | 1 | 19 | 33.12 |
OC1C2CN2C=NS1(=O)=O | O=S1(=O)N=CN2CC2C1O | false | CC1C2CC2CCC1(C)C | O=S1(=O)CC2CN2C=N1 | 162.17 | 33.9126 | -1.6393 | 4 | 1 | 16 | 69.74 |
CN(C)C=NC1=CSN=C1 | CN(C)C=Nc1cnsc1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 155.226 | 43.953 | 1.3645 | 3 | 0 | 19 | 28.49 |
CC(C)CC1=CC(Cl)=CS1 | CC(C)Cc1cc(Cl)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 174.696 | 47.871 | 3.6 | 1 | 0 | 21 | 0 |
CN1CC(C)(C)OS1(=O)=O | CN1CC(C)(C)OS1(=O)=O | true | CC1CC(C)(C)CC1(C)C | O=S1(=O)NCCO1 | 165.214 | 36.7138 | -0.0282 | 3 | 0 | 21 | 46.61 |
CNS(=O)(=O)C1CN1C=N | CNS(=O)(=O)C1CN1C=N | true | CCC1CC1C(C)(C)CC | C1CN1 | 163.202 | 37.2572 | -1.21563 | 3 | 2 | 19 | 73.03 |
CC1=NOCCS(=O)(=O)C1 | CC1=NOCCS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CC=NOCC1 | 163.198 | 37.7148 | -0.1927 | 4 | 0 | 19 | 55.73 |
CC1=CCNS(=O)(=O)C=C1 | CC1=CCNS(=O)(=O)C=C1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CC=CCN1 | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
N=C1SNC(C#C)=C1C#N | C#Cc1[nH]sc(=N)c1C#N | false | CCC1CCC(C)C1CC | N=c1cc[nH]s1 | 149.178 | 37.1744 | 0.40865 | 3 | 2 | 13 | 63.43 |
O=S1(=O)CC=NOC11CC1 | O=S1(=O)CC=NOC12CC2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)CC=NOC12CC2 | 161.182 | 35.3288 | -0.0927 | 4 | 0 | 17 | 55.73 |
COC1=C(SC=N1)C#CC | CC#Cc1scnc1OC | false | CCCC1CCCC1CC | c1cscn1 | 153.206 | 41.218 | 1.5231 | 3 | 0 | 17 | 22.12 |
CC(CCO)C1=CN=CS1 | CC(CCO)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 157.238 | 42.2318 | 1.629 | 3 | 1 | 21 | 33.12 |
CC1C2C3OC3S(=O)(=O)N12 | CC1C2C3OC3S(=O)(=O)N12 | true | CC1C2C3CC3C(C)(C)C12 | O=S1(=O)C2OC2C2CN21 | 161.182 | 32.6698 | -0.8726 | 3 | 0 | 17 | 49.68 |
CN(C)C1=C(O)SN=C1C | Cc1nsc(O)c1N(C)C | false | CC(C)C1C(C)CCC1C | c1cnsc1 | 158.226 | 42.8428 | 1.22312 | 4 | 1 | 20 | 36.36 |
CC(C)C1NC(=S)NC1C | CC(C)C1NC(=S)NC1C | true | CC1CC(C)C(C(C)C)C1 | S=C1NCCN1 | 158.27 | 46.9574 | 0.8772 | 1 | 2 | 24 | 24.06 |
OC1=CNC2=CSC(O)=C12 | Oc1c[nH]c2csc(O)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cscc2[nH]1 | 155.178 | 39.5053 | 1.6406 | 3 | 3 | 15 | 56.25 |
O=S1(=O)NN=CC1N1CC1 | O=S1(=O)NN=CC1N1CC1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)NN=CC1N1CC1 | 161.186 | 35.9085 | -1.4531 | 4 | 1 | 17 | 61.54 |
CNN1C2CC2ONC1=S | CNN1C(=S)NOC2CC21 | false | CCC1C(C)CCC2CC21 | S=C1NOC2CC2N1 | 159.214 | 39.9104 | -0.6166 | 3 | 2 | 19 | 36.53 |
CN1C2CC2(NC1=S)C=C | C=CC12CC1N(C)C(=S)N2 | false | CCC12CC(C)C(C)C1C2 | S=C1NC2CC2N1 | 154.238 | 44.8297 | 0.5034 | 1 | 1 | 20 | 15.27 |
CC(N)C1=C(Cl)C(C)=CS1 | Cc1csc(C(C)N)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 175.684 | 46.6684 | 2.72962 | 2 | 1 | 20 | 26.02 |
OC1CCS(=O)(=O)NC1=C | C=C1NS(=O)(=O)CCC1O | false | CC1CCC(C)(C)CC1C | C=C1CCCS(=O)(=O)N1 | 163.198 | 36.6863 | -0.8159 | 3 | 2 | 19 | 66.4 |
O=S1(=O)C=NC(=C1)C1CN1 | O=S1(=O)C=NC(C2CN2)=C1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)C=NC(C2CN2)=C1 | 158.182 | 37.2855 | -0.7437 | 4 | 1 | 16 | 68.44 |
CC1CC1S(=O)(=O)NC=N | CC1CC1S(=O)(=O)NC=N | true | CCCC(C)(C)C1CC1C | C1CC1 | 162.214 | 38.4082 | -0.07873 | 3 | 2 | 20 | 70.02 |
NC1=C(Cl)C(Cl)=C2CCN12 | Nc1c(Cl)c(Cl)c2n1CC2 | false | CC1C(C)C2CCC2C1C | c1cc2n(c1)CC2 | 177.034 | 42.5684 | 1.9332 | 2 | 1 | 16 | 30.95 |
CC(C)(C=O)C1=CC=CS1 | CC(C)(C=O)c1cccs1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 154.234 | 43.409 | 2.2246 | 2 | 0 | 20 | 17.07 |
CC1=C2C=CC(=O)C2=NS1 | Cc1snc2c1C=CC2=O | false | CC1CCC2C(C)CCC12 | O=C1C=Cc2csnc21 | 151.19 | 40.2155 | 1.66102 | 3 | 0 | 15 | 29.96 |
CC(C)=CC1=NC=C(N)S1 | CC(C)=Cc1ncc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 154.238 | 45.8514 | 2.1485 | 3 | 1 | 20 | 38.91 |
CON1C(=N)SC(N)=C1C | COn1c(C)c(N)sc1=N | false | CCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 159.214 | 39.8171 | -0.02191 | 5 | 2 | 19 | 64.03 |
CCCC#CC1=CSN=N1 | CCCC#Cc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 152.222 | 41.695 | 1.6897 | 3 | 0 | 18 | 25.78 |
COC=CC1=C(C)C=NS1 | COC=Cc1sncc1C | false | CCCCC1CCCC1C | c1cnsc1 | 155.222 | 42.894 | 2.06862 | 3 | 0 | 19 | 22.12 |
C=C1CN=C2SC=NN2O1 | C=C1CN=C2SC=NN2O1 | true | CC1CCC2CCCC2C1 | C=C1CN=C2SC=NN2O1 | 155.182 | 40.449 | 0.7934 | 5 | 0 | 15 | 37.19 |
C=C1CNC=CS(=O)(=O)N1 | C=C1CNC=CS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | C=C1CNC=CS(=O)(=O)N1 | 160.198 | 38.3382 | -0.5061 | 3 | 2 | 18 | 58.2 |
C1CNC2=C(OC1)C=CS2 | c1cc2c(s1)NCCCO2 | false | C1CCC2CCCC2CC1 | c1cc2c(s1)NCCCO2 | 155.222 | 42.9207 | 1.9425 | 3 | 1 | 19 | 21.26 |
NS(=O)(=O)C1OCCC=C1 | NS(=O)(=O)C1C=CCCO1 | false | CC(C)(C)C1CCCCC1 | C1=CCOCC1 | 163.198 | 36.6042 | -0.4225 | 3 | 1 | 19 | 69.39 |
CC1(CN1)C(N)S(N)(=O)=O | CC1(C(N)S(N)(=O)=O)CN1 | false | CC(C(C)(C)C)C1(C)CC1 | C1CN1 | 165.218 | 37.4903 | -2.0784 | 4 | 3 | 21 | 108.12 |
CNS(=O)(=O)N(C)N(C)C | CNS(=O)(=O)N(C)N(C)C | true | CCC(C)(C)C(C)C(C)C | 167.234 | 39.4295 | -1.141 | 3 | 1 | 23 | 52.65 | |
CNC(C)C#CS(O)(=O)=O | CNC(C)C#CS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 163.198 | 37.8463 | -0.557 | 3 | 2 | 19 | 66.4 | |
CC1C2CN(C)NC(=S)N12 | CC1C2CN(C)NC(=S)N12 | true | CC1CC(C)C2C(C)C2C1 | S=C1NNCC2CN12 | 157.242 | 43.4527 | -0.206 | 2 | 1 | 21 | 18.28 |
CNC(C)(CO)S(C)(=O)=O | CNC(C)(CO)S(C)(=O)=O | true | CCC(C)(CC)C(C)(C)C | 167.23 | 39.3943 | -1.0411 | 4 | 2 | 23 | 66.4 | |
CC(N)C(NC(N)=S)C=C | C=CC(NC(N)=S)C(C)N | false | CCC(CC(C)C)C(C)C | 159.258 | 47.5555 | -0.2786 | 2 | 3 | 23 | 64.07 | |
CC1C(CO)NCS1(=O)=O | CC1C(CO)NCS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)CCNC1 | 165.214 | 37.2583 | -1.2887 | 4 | 2 | 21 | 66.4 |
CC1COS(=O)(=O)C=C1N | CC1COS(=O)(=O)C=C1N | true | CC1CCC(C)(C)CC1C | O=S1(=O)C=CCCO1 | 163.198 | 36.3062 | -0.2174 | 4 | 1 | 19 | 69.39 |
CNC1=NSC(C#C)=C1O | C#Cc1snc(NC)c1O | false | CCC1CCC(CC)C1C | c1cnsc1 | 154.194 | 41.2605 | 0.8717 | 4 | 2 | 16 | 45.15 |
C=NN1SC(=NC1=O)C#C | C#Cc1nc(=O)n(N=C)s1 | false | CCC1CC(C)C(CC)C1 | O=c1ncs[nH]1 | 153.166 | 39.256 | -0.2502 | 5 | 0 | 13 | 47.25 |
CC1COS(=O)(=O)C(O)C1 | CC1COS(=O)(=O)C(O)C1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCCCO1 | 166.198 | 34.6596 | -0.309 | 4 | 1 | 20 | 63.6 |
CCC(ON=C)S(C)(=O)=O | C=NOC(CC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 165.214 | 39.5568 | 0.3993 | 4 | 0 | 21 | 55.73 | |
NC1=CNC2=C1SC=C2Cl | Nc1c[nH]c2c(Cl)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2sccc2[nH]1 | 172.64 | 45.5981 | 2.465 | 2 | 2 | 15 | 41.81 |
NCC1=CSN2CCN=C12 | NCC1=CSN2CCN=C12 | true | CCC1CCC2CCCC12 | C1=CC2=NCCN2S1 | 155.226 | 43.7364 | 0.2049 | 4 | 1 | 19 | 41.62 |
O=S1(=O)N=CC(=N1)C1CO1 | O=S1(=O)N=CC(C2CO2)=N1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)N=CC(C2CO2)=N1 | 160.154 | 34.5868 | -0.8446 | 3 | 0 | 14 | 71.39 |
CCOC1=CNC(C)=C1Cl | CCOc1c[nH]c(C)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 159.616 | 41.7087 | 2.37522 | 1 | 1 | 20 | 25.02 |
NS(=O)(=O)N(O)C=CC#C | C#CC=CN(O)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 162.17 | 34.7057 | -0.972 | 3 | 2 | 16 | 83.63 | |
OC1CNC(=S)N2CC2C1 | OC1CNC(=S)N2CC2C1 | true | CC1CCC(C)C2CC2C1 | S=C1NCCCC2CN12 | 158.226 | 41.7185 | -0.6903 | 2 | 2 | 20 | 35.27 |
CCC1=NSN=C1C(C)=C | C=C(C)c1nsnc1CC | false | CCC1CCCC1C(C)C | c1cnsn1 | 154.238 | 43.995 | 2.1336 | 3 | 0 | 20 | 25.78 |
COC1C(O)C1S(C)(=O)=O | COC1C(O)C1S(C)(=O)=O | true | CCC1C(C)C1C(C)(C)C | C1CC1 | 166.198 | 35.4356 | -1.2109 | 4 | 1 | 20 | 63.6 |
COS(=O)(=O)N(C)C(C)=C | C=C(C)N(C)S(=O)(=O)OC | false | CCC(C)(C)C(C)C(C)C | 165.214 | 38.5058 | 0.343 | 3 | 0 | 21 | 46.61 | |
CC(O)C=C(C)S(C)(=O)=O | CC(=CC(C)O)S(C)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 164.226 | 40.2816 | 0.3156 | 3 | 1 | 22 | 54.37 | |
CC(N1CC1)C1=CC=NS1 | CC(c1ccns1)N1CC1 | false | CC(C1CCCC1)C1CC1 | c1cc(CN2CC2)sn1 | 154.238 | 42.102 | 1.5197 | 3 | 0 | 20 | 15.9 |
CN(CC(O)CN)C(N)=S | CN(CC(O)CN)C(N)=S | true | CCC(C)CC(C)C(C)C | 163.246 | 44.4766 | -1.5186 | 3 | 3 | 23 | 75.51 |
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