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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C(=C)C(C)=NS1(=O)=O | C=C1C(C)=NS(=O)(=O)N1C | false | CC1CC(C)(C)C(C)C1C | C=C1C=NS(=O)(=O)N1 | 160.198 | 38.9318 | 0.1512 | 2 | 0 | 18 | 49.74 |
NCC#CCCS(N)(=O)=O | NCC#CCCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 162.214 | 39.4216 | -1.3729 | 3 | 2 | 20 | 86.18 | |
CC1CC1C1=NNSC1=O | CC1CC1c1n[nH]sc1=O | false | CC1CCCC1C1CC1C | O=c1s[nH]nc1C1CC1 | 156.21 | 39.2567 | 0.9548 | 3 | 1 | 18 | 45.75 |
CC(=O)C(C)=CS(C)(=O)=O | CC(=O)C(C)=CS(C)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 162.21 | 39.2818 | 0.5238 | 3 | 0 | 20 | 51.21 | |
OC1=C2C(CC2=CS1)C=O | O=CC1Cc2csc(O)c21 | false | CCC1CC2CCC(C)C12 | c1scc2c1CC2 | 154.19 | 38.4928 | 1.2923 | 3 | 1 | 16 | 37.3 |
CCCC#CCNC(N)=S | CCCC#CCNC(N)=S | true | CCCCCCCC(C)C | 156.254 | 47.4721 | 0.6231 | 1 | 2 | 22 | 38.05 | |
S1C=C2C(=C1)C1=NSC=C21 | c1scc2c1-c1csnc1-2 | false | C1CC2C(C1)C1CCCC21 | c1scc2c1-c1csnc1-2 | 165.242 | 44.421 | 2.852 | 3 | 0 | 13 | 12.89 |
O=C1SN(C=C1)N1CCC1 | O=c1ccn(N2CCC2)s1 | false | CC1CCC(C2CCC2)C1 | O=c1ccn(N2CCC2)s1 | 156.21 | 41.147 | 0.2515 | 4 | 0 | 18 | 25.24 |
CCN1C=C2N=CSC2=N1 | CCn1cc2ncsc2n1 | false | CCC1CC2CCCC2C1 | c1nc2c[nH]nc2s1 | 153.21 | 41.079 | 1.5127 | 4 | 0 | 17 | 30.71 |
CC1CN2C1=C(N)SC2=O | CC1Cn2c1c(N)sc2=O | false | CC1CC(C)C2C(C)CC12 | O=c1scc2n1CC2 | 156.21 | 41.4064 | 0.6091 | 4 | 1 | 18 | 48.02 |
COS(=O)(=O)C#CCCO | COS(=O)(=O)C#CCCO | true | CCCCCC(C)(C)CC | 164.182 | 35.4076 | -0.6941 | 4 | 1 | 18 | 63.6 | |
O=CCC1=C2COC2=NS1 | O=CCc1snc2c1CO2 | false | CCCC1CCC2CCC12 | c1snc2c1CO2 | 155.178 | 36.214 | 0.7769 | 4 | 0 | 15 | 39.19 |
CC1=CC2=C(O1)C(C)=CS2 | Cc1cc2scc(C)c2o1 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2o1 | 152.218 | 43.565 | 3.11114 | 2 | 0 | 18 | 13.14 |
CC1CNS(=O)(=O)C=NN1 | CC1CNS(=O)(=O)C=NN1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=NNCCN1 | 163.202 | 38.0122 | -1.1592 | 4 | 2 | 19 | 70.56 |
NCC1CCCS(=O)(=O)N1 | NCC1CCCS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCCN1 | 164.23 | 38.9989 | -0.9731 | 3 | 2 | 22 | 72.19 |
CNC1=NSC(C#C)=C1C | C#Cc1snc(NC)c1C | false | CCC1CCC(CC)C1C | c1cnsc1 | 152.222 | 44.3327 | 1.47452 | 3 | 1 | 18 | 24.92 |
CCC1=C2CCN2C=C1Cl | CCc1c(Cl)cn2c1CC2 | false | CCC1C(C)CC2CCC21 | c1cc2n(c1)CC2 | 155.628 | 42.524 | 2.26 | 1 | 0 | 20 | 4.93 |
CN1CC2=C(CO)SC=C12 | CN1Cc2c1csc2CO | false | CCC1CCC2C(C)CC12 | c1scc2c1CN2 | 155.222 | 42.3488 | 1.1902 | 3 | 1 | 19 | 23.47 |
C=NN1SC=C(C#C)C1=N | C#Cc1csn(N=C)c1=N | false | CCC1CCC(CC)C1C | N=c1ccs[nH]1 | 151.194 | 41.0457 | 0.47407 | 4 | 1 | 15 | 41.14 |
CC=CC1=NSC(O)=C1C | CC=Cc1nsc(O)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 155.222 | 43.2238 | 2.19022 | 3 | 1 | 19 | 33.12 |
CC(C#C)S(=O)(=O)OC=C | C#CC(C)S(=O)(=O)OC=C | false | CCCC(C)(C)C(C)CC | 160.194 | 38.4968 | 0.498 | 3 | 0 | 18 | 43.37 | |
CC(=C)C1CN1NC(N)=S | C=C(C)C1CN1NC(N)=S | false | CC(C)CC1CC1C(C)C | C1CN1 | 157.242 | 45.2291 | -0.0051 | 2 | 2 | 21 | 41.06 |
O=C1CCCNCS1(=O)=O | O=C1CCCNCS1(=O)=O | true | CC1CCCCCC1(C)C | O=C1CCCNCS1(=O)=O | 163.198 | 36.0305 | -0.7313 | 4 | 1 | 19 | 63.24 |
CN1CC1CC1=NSC=N1 | CN1CC1Cc1ncsn1 | false | CC1CC1CC1CCCC1 | c1nc(CC2CN2)ns1 | 155.226 | 40.031 | 0.3946 | 4 | 0 | 19 | 28.79 |
O=CC12CCC(N1)S2(=O)=O | O=CC12CCC(N1)S2(=O)=O | true | CCC12CCC(C1)C2(C)C | O=S1(=O)C2CCC1N2 | 161.182 | 33.8725 | -0.9805 | 4 | 1 | 17 | 63.24 |
N=CN1C(=N)C=CS1(=O)=O | N=CN1C(=N)C=CS1(=O)=O | true | CCC1C(C)CCC1(C)C | N=C1C=CS(=O)(=O)N1 | 159.17 | 36.4092 | -0.27016 | 4 | 2 | 15 | 85.08 |
C=C1CCOC2=C1SC=N2 | C=C1CCOc2ncsc21 | false | CC1CCCC2CCCC12 | C=C1CCOc2ncsc21 | 153.206 | 41.26 | 1.9388 | 3 | 0 | 17 | 22.12 |
OCC1=NSN=C1CC#C | C#CCc1nsnc1CO | false | CCCC1CCCC1CC | c1cnsn1 | 154.194 | 38.3688 | 0.2061 | 4 | 1 | 16 | 46.01 |
NC(=S)N1C=CCC1C=O | NC(=S)N1C=CCC1C=O | true | CCC1CCCC1C(C)C | C1=CNCC1 | 156.21 | 42.2334 | 0.0169 | 2 | 1 | 18 | 46.33 |
CN1C(=S)N2CC2C11CC1 | CN1C(=S)N2CC2C12CC2 | false | CC1C2CC2C2(CC2)C1C | S=C1NC2(CC2)C2CN12 | 154.238 | 42.82 | 0.4335 | 1 | 0 | 20 | 6.25 |
CC12CNC(=S)N1CC2=O | CC12CNC(=S)N1CC2=O | true | CC1CCC2(C)C(C)CC12 | O=C1CN2C(=S)NCC12 | 156.21 | 40.7187 | -0.4821 | 2 | 1 | 18 | 32.34 |
CC1=C2CNN=CC2=CS1 | Cc1scc2c1CNN=C2 | false | CC1CCC2CCCCC12 | C1=NNCc2cscc21 | 152.222 | 43.4897 | 1.49362 | 3 | 1 | 18 | 24.39 |
OC1CS(=O)(=O)NN2CC12 | O=S1(=O)CC(O)C2CN2N1 | false | CC1CC(C)(C)CC2CC12 | O=S1(=O)CCC2CN2N1 | 164.186 | 33.4233 | -2.1205 | 4 | 2 | 18 | 69.41 |
COC1=C(CN)C=C(O)S1 | COc1sc(O)cc1CN | false | CCC1CC(C)CC1CC | c1ccsc1 | 159.21 | 40.4272 | 0.921 | 4 | 2 | 19 | 55.48 |
CC(C#N)C1=CSC(=O)N1 | CC(C#N)c1csc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 154.194 | 38.9677 | 1.06348 | 3 | 1 | 16 | 56.65 |
NN1C=NC2=C1SC=C2Cl | Nn1cnc2c(Cl)csc21 | false | CC1CCC2C(C)CCC12 | c1nc2ccsc2[nH]1 | 173.628 | 42.7704 | 1.465 | 4 | 1 | 14 | 43.84 |
NC(=S)NCCCCCO | NC(=S)NCCCCCO | true | CCCCCCCC(C)C | 162.258 | 45.7249 | -0.0178 | 2 | 3 | 24 | 58.28 | |
CC1CS(=O)(=O)C(C)=CO1 | CC1=COC(C)CS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | O=S1(=O)C=COCC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CC=CCCCS(C)(=O)=O | CC=CCCCS(C)(=O)=O | true | CCCCCCC(C)(C)C | 162.254 | 43.7588 | 1.3873 | 2 | 0 | 24 | 34.14 | |
CC(=C)C1=C(C)SC(=O)N1 | C=C(C)c1[nH]c(=O)sc1C | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 155.222 | 44.3847 | 1.77792 | 2 | 1 | 19 | 32.86 |
OS(=O)(=O)CCC(=C)C=O | C=C(C=O)CCS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 164.182 | 36.2366 | 0.0194 | 3 | 1 | 18 | 71.44 | |
NS(=O)(=O)CCCC1CN1 | NS(=O)(=O)CCCC1CN1 | true | CC(C)(C)CCCC1CC1 | C1CN1 | 164.23 | 38.9989 | -0.9731 | 3 | 2 | 22 | 82.1 |
CC(C)OC1=C(O)SC=N1 | CC(C)Oc1ncsc1O | false | CC(C)CC1CCCC1C | c1cscn1 | 159.21 | 39.5428 | 1.6359 | 4 | 1 | 19 | 42.35 |
C=C1C(=O)CCOS1(=O)=O | C=C1C(=O)CCOS1(=O)=O | true | CC1CCCC(C)(C)C1C | C=C1C(=O)CCOS1(=O)=O | 162.166 | 33.6358 | -0.1807 | 4 | 0 | 16 | 60.44 |
CC(O)(CN)C1=NC=CS1 | CC(O)(CN)c1nccs1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 158.226 | 40.7392 | 0.3093 | 4 | 2 | 20 | 59.14 |
OS(=O)(=O)C=C1CCCN1 | O=S(=O)(O)C=C1CCCN1 | false | CC(C)(C)CC1CCCC1 | C=C1CCCN1 | 163.198 | 36.8683 | 0.099 | 3 | 2 | 19 | 66.4 |
CC1=C(O)NC(C#C)=C1Cl | C#Cc1[nH]c(O)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 155.584 | 40.1395 | 1.66342 | 1 | 2 | 16 | 36.02 |
NCC=CC1=NSC=C1O | NCC=Cc1nscc1O | false | CCCCC1CCCC1C | c1cnsc1 | 156.21 | 41.8672 | 0.8206 | 4 | 2 | 18 | 59.14 |
NC=C1CS(=O)(=O)NC1=N | N=C1NS(=O)(=O)CC1=CN | false | CCC1CC(C)(C)CC1C | C=C1CS(=O)(=O)NC1=N | 161.186 | 36.9196 | -1.26073 | 4 | 3 | 17 | 96.04 |
CC1=C(O)C(=N)N(S1)N=C | C=Nn1sc(C)c(O)c1=N | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 157.198 | 39.5125 | 0.50679 | 5 | 2 | 17 | 61.37 |
CS(=O)(=O)N1CC1C(N)=O | CS(=O)(=O)N1CC1C(N)=O | true | CC(C)C1CC1C(C)(C)C | C1CN1 | 164.186 | 34.5322 | -1.8845 | 3 | 1 | 18 | 80.24 |
CCC1(C)CC2=CSN=C12 | CCC1(C)Cc2csnc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CC2 | 153.25 | 43.461 | 2.3669 | 2 | 0 | 21 | 12.89 |
CS(=O)(=O)NCC1CCN1 | CS(=O)(=O)NCC1CCN1 | true | CC(C)(C)CCC1CCC1 | C1CNC1 | 164.23 | 39.2542 | -1.1025 | 3 | 2 | 22 | 58.2 |
CC1(O)CCCCS1(=O)=O | CC1(O)CCCCS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CCCCC1 | 164.226 | 38.2616 | 0.2936 | 3 | 1 | 22 | 54.37 |
CC=C1NS(=O)(=O)NC1C | CC=C1NS(=O)(=O)NC1C | true | CCC1CC(C)(C)CC1C | C=C1CNS(=O)(=O)N1 | 162.214 | 38.4102 | -0.2837 | 2 | 2 | 20 | 58.2 |
CCC(=O)S(=O)(=O)C(C)O | CCC(=O)S(=O)(=O)C(C)O | true | CCC(C)C(C)(C)C(C)C | 166.198 | 35.8986 | -0.3239 | 4 | 1 | 20 | 71.44 | |
NC1(CC1S(O)(=O)=O)C#C | C#CC1(N)CC1S(=O)(=O)O | false | CCC1(C)CC1C(C)(C)C | C1CC1 | 161.182 | 35.705 | -1.0228 | 3 | 2 | 17 | 80.39 |
NC(=S)NC1=NCCC=C1 | NC(=S)NC1=NCCC=C1 | true | CC(C)CC1CCCCC1 | C1=CCCN=C1 | 155.226 | 45.9801 | 0.178 | 2 | 2 | 19 | 50.41 |
CN1NCCCOS1(=O)=O | CN1NCCCOS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)NNCCCO1 | 166.202 | 35.2545 | -0.9121 | 4 | 1 | 20 | 58.64 |
OCCC1(O)CS(=O)(=O)C1 | O=S1(=O)CC(O)(CCO)C1 | false | CCCC1(C)CC(C)(C)C1 | O=S1(=O)CCC1 | 166.198 | 35.3064 | -1.4717 | 4 | 2 | 20 | 74.6 |
CC1=C(C#C)C(Cl)=CN1O | C#Cc1c(Cl)cn(O)c1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 155.584 | 39.2985 | 1.66852 | 2 | 1 | 16 | 25.16 |
NC1=C2CCCC2=C(O)S1 | Nc1sc(O)c2c1CCC2 | false | CC1CC(C)C2CCCC12 | c1scc2c1CCC2 | 155.222 | 42.4212 | 1.5246 | 3 | 2 | 19 | 46.25 |
OC1=C2C(CC2=CS1)C#N | N#CC1Cc2csc(O)c21 | false | CCC1CC2CCC(C)C12 | c1scc2c1CC2 | 151.19 | 38.0418 | 1.61698 | 3 | 1 | 15 | 44.02 |
N=CC=C1N=CNS1(=O)=O | N=CC=C1N=CNS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1N=CNS1(=O)=O | 159.17 | 37.4142 | -0.56133 | 4 | 2 | 15 | 82.38 |
CC=CC1=C(C=O)N=CS1 | CC=Cc1scnc1C=O | false | CCCC1CCCC1CC | c1cscn1 | 153.206 | 42.2095 | 1.9887 | 3 | 0 | 17 | 29.96 |
CC(O)C1=CC=C(Cl)C=N1 | CC(O)c1ccc(Cl)cn1 | false | CC1CCC(C(C)C)CC1 | c1ccncc1 | 157.6 | 39.8808 | 1.7883 | 2 | 1 | 18 | 33.12 |
C=C1OC2CC2OS1(=O)=O | C=C1OC2CC2OS1(=O)=O | true | CC1CC2CC2CC1(C)C | C=C1OC2CC2OS1(=O)=O | 162.166 | 32.4228 | -0.0249 | 4 | 0 | 16 | 52.6 |
CN1SC=CC1=NNC=O | Cn1sccc1=NNC=O | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 157.198 | 38.0527 | -0.3517 | 4 | 1 | 17 | 46.39 |
CN(C)CC(O)S(C)(=O)=O | CN(C)CC(O)S(C)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 167.23 | 39.4046 | -1.089 | 4 | 1 | 23 | 57.61 | |
CCCC1(C)CS(=O)(=O)N1 | CCCC1(C)CS(=O)(=O)N1 | true | CCCC1(C)CC(C)(C)C1 | O=S1(=O)CCN1 | 163.242 | 40.2355 | 0.4782 | 2 | 1 | 23 | 46.17 |
CCC1=C(SC=N1)C(N)=N | CCc1ncsc1C(=N)N | false | CCC1CCCC1C(C)C | c1cscn1 | 155.226 | 42.5081 | 0.98957 | 3 | 2 | 19 | 62.76 |
C=CC1=CC2NC1S2(=O)=O | C=CC1=CC2NC1S2(=O)=O | true | CCC1CC2CC1C2(C)C | O=S1(=O)C2C=CC1N2 | 157.194 | 37.9115 | -0.2174 | 3 | 1 | 17 | 46.17 |
CNCC(OC)S(C)(=O)=O | CNCC(OC)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 167.23 | 39.5675 | -0.7771 | 4 | 1 | 23 | 55.4 | |
CCC=CNS(=O)(=O)C=C | C=CS(=O)(=O)NC=CCC | false | CCCCCC(C)(C)CC | 161.226 | 41.6835 | 0.973 | 2 | 1 | 21 | 46.17 | |
CCCCNC(=S)N(C)C | CCCCNC(=S)N(C)C | true | CCCCCC(C)C(C)C | 160.286 | 49.1957 | 1.2226 | 1 | 1 | 26 | 15.27 | |
C=CC1=NNC(=S)N2CC12 | C=CC1=NNC(=S)N2CC12 | true | CCC1CCC(C)C2CC12 | S=C1NN=CC2CN12 | 153.21 | 43.8597 | 0.1007 | 2 | 1 | 17 | 27.4 |
CCC1=C2C=CSC2=NN1 | CCc1[nH]nc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2c[nH]nc2s1 | 152.222 | 43.3487 | 2.1868 | 2 | 1 | 18 | 28.68 |
COC1C=CC2=C1SN=N2 | COC1C=Cc2nnsc21 | false | CCC1CCC2CCCC12 | C1=Cc2nnsc2C1 | 154.194 | 38.693 | 1.2524 | 4 | 0 | 16 | 35.01 |
CC1=CSC2=C1CC(O)C2 | Cc1csc2c1CC(O)C2 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCC2 | 154.234 | 42.4708 | 1.51602 | 2 | 1 | 20 | 20.23 |
CCN(C)C1=CSN=C1C | CCN(C)c1csnc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 156.254 | 45.795 | 1.90762 | 3 | 0 | 22 | 16.13 |
CC1=CC=C(NC(N)=S)N1 | Cc1ccc(NC(N)=S)[nH]1 | false | CC(C)CC1CCC(C)C1 | c1cc[nH]c1 | 155.226 | 45.9378 | 0.97862 | 1 | 3 | 19 | 53.84 |
NC1=CN=C(C=C1Cl)C#N | N#Cc1cc(Cl)c(N)cn1 | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 153.572 | 38.3744 | 1.18888 | 3 | 1 | 14 | 62.7 |
CS(=O)(=O)OCC=CC=C | C=CC=CCOS(C)(=O)=O | false | CCCCCCC(C)(C)C | 162.21 | 40.1328 | 0.7048 | 3 | 0 | 20 | 43.37 | |
O=CNN1CCCNC1=S | O=CNN1CCCNC1=S | true | CCCC1CCCCC1C | S=C1NCCCN1 | 159.214 | 41.1234 | -0.7724 | 2 | 2 | 19 | 44.37 |
CCN(C=O)S(=O)(=O)CN | CCN(C=O)S(=O)(=O)CN | true | CCC(CC)C(C)(C)CC | 166.202 | 36.4182 | -1.2893 | 4 | 1 | 20 | 80.47 | |
CC1C(C)(N)CNS1(=O)=O | CC1C(C)(N)CNS1(=O)=O | true | CC1C(C)(C)CCC1(C)C | O=S1(=O)CCCN1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 72.19 |
O=C1NC=C(S1)C=CC#C | C#CC=Cc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 151.19 | 42.8067 | 1.0828 | 2 | 1 | 15 | 32.86 |
CC(O)C(C=O)S(C)(=O)=O | CC(O)C(C=O)S(C)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 166.198 | 36.3766 | -1.0207 | 4 | 1 | 20 | 71.44 | |
CC1=CSC2=C1CNC=N2 | Cc1csc2c1CNC=N2 | false | CC1CCC2CCCCC12 | C1=Nc2sccc2CN1 | 152.222 | 44.0477 | 1.81952 | 3 | 1 | 18 | 24.39 |
OC1=C(C=CS1)N1CCC1 | Oc1sccc1N1CCC1 | false | CC1CCCC1C1CCC1 | c1cc(N2CCC2)cs1 | 155.222 | 42.8138 | 1.6638 | 3 | 1 | 19 | 23.47 |
CC1=C(Cl)C=NC2=C1NC2 | Cc1c(Cl)cnc2c1NC2 | false | CC1CCC2CCC2C1C | c1cnc2c(c1)NC2 | 154.6 | 41.3107 | 1.96892 | 2 | 1 | 17 | 24.92 |
CC(C)=CC1=C(Cl)C=CO1 | CC(C)=Cc1occc1Cl | false | CC(C)CC1CCCC1C | c1ccoc1 | 156.612 | 43.043 | 3.3562 | 1 | 0 | 19 | 13.14 |
NCC(C1CO1)S(N)(=O)=O | NCC(C1CO1)S(N)(=O)=O | true | CCC(C1CC1)C(C)(C)C | C1CO1 | 166.202 | 35.6896 | -1.999 | 4 | 2 | 20 | 98.71 |
CCN1C=COCS1(=O)=O | CCN1C=COCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)COC=CN1 | 163.198 | 36.3918 | 0.097 | 3 | 0 | 19 | 46.61 |
NC(=S)N1CC2=CON=C12 | NC(=S)N1Cc2conc21 | false | CC(C)C1CC2CCCC21 | c1onc2c1CN2 | 155.182 | 39.4714 | 0.2382 | 3 | 1 | 15 | 55.29 |
CC1CN1C1=C(N)C=CS1 | CC1CN1c1sccc1N | false | CC1CCCC1C1CC1C | c1csc(N2CC2)c1 | 154.238 | 45.5394 | 1.5388 | 3 | 1 | 20 | 29.03 |
COC(=O)C1=CSC(C)=N1 | COC(=O)c1csc(C)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.194 | 38.1905 | 1.23812 | 4 | 0 | 17 | 39.19 |
O=C1C2CC1CS(=O)(=O)C2 | O=C1C2CC1CS(=O)(=O)C2 | true | CC1C2CC1CC(C)(C)C2 | O=C1C2CC1CS(=O)(=O)C2 | 160.194 | 35.2578 | -0.38 | 3 | 0 | 18 | 51.21 |
NC1=CC=CC2=NSC=C12 | Nc1cccc2nscc12 | false | CC1CCCC2CCCC12 | c1ccc2nscc2c1 | 150.206 | 44.0324 | 1.8785 | 3 | 1 | 16 | 38.91 |
CC1=C(O)N2C=CSC2=C1 | Cc1cc2sccn2c1O | false | CC1CC2CCCC2C1C | c1cc2sccn2c1 | 153.206 | 41.6758 | 2.01482 | 3 | 1 | 17 | 24.64 |
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