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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
S=C1NC=NOCC2CN12 | S=C1NC=NOCC2CN12 | true | CC1CCCCCC2CC12 | S=C1NC=NOCC2CN12 | 157.198 | 40.6717 | -0.4814 | 3 | 1 | 17 | 36.63 |
NCC1=C(NSC1=O)C=C | C=Cc1[nH]sc(=O)c1CN | false | CCC1CCC(C)C1CC | O=c1cc[nH]s1 | 156.21 | 42.9221 | 0.5381 | 3 | 2 | 18 | 58.88 |
CN(C=N)C(=C)S(N)(=O)=O | C=C(N(C)C=N)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 163.202 | 38.7939 | -0.71503 | 3 | 2 | 19 | 87.25 | |
C=CCCN1C=CSC1=N | C=CCCn1ccsc1=N | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 154.238 | 42.9777 | 1.60517 | 3 | 1 | 20 | 28.78 |
CC(O)C1=CSN(C)C1=O | CC(O)c1csn(C)c1=O | false | CC(C)C1CCC(C)C1C | O=c1ccs[nH]1 | 159.21 | 40.1938 | 0.5001 | 4 | 1 | 19 | 42.23 |
CC1CC2CC(O1)S2(=O)=O | CC1CC2CC(O1)S2(=O)=O | true | CC1CC2CC(C1)C2(C)C | O=S1(=O)C2CCOC1C2 | 162.21 | 36.2768 | 0.3084 | 3 | 0 | 20 | 43.37 |
CC1=C(N)SC(CC=O)=C1 | Cc1cc(CC=O)sc1N | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 155.222 | 43.2364 | 1.38012 | 3 | 1 | 19 | 43.09 |
CCC(O)C1=CSN=C1C | CCC(O)c1csnc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.238 | 42.1018 | 1.89492 | 3 | 1 | 21 | 33.12 |
CS(=O)(=O)NNC1CC1N | CS(=O)(=O)NNC1CC1N | true | CC1CC1CCC(C)(C)C | C1CC1 | 165.218 | 37.4956 | -1.8602 | 4 | 3 | 21 | 84.22 |
CC1CN1NS(=O)(=O)C#C | C#CS(=O)(=O)NN1CC1C | false | CCC(C)(C)CC1CC1C | C1CN1 | 160.198 | 37.0565 | -0.8844 | 3 | 1 | 18 | 49.18 |
NC(=S)NC1CC1(N)C=C | C=CC1(N)CC1NC(N)=S | false | CCC1(C)CC1CC(C)C | C1CC1 | 157.242 | 45.4415 | -0.5246 | 2 | 3 | 21 | 64.07 |
ON1C2CC2NCS1(=O)=O | O=S1(=O)CNC2CC2N1O | false | CC1C2CC2CCC1(C)C | O=S1(=O)CNC2CC2N1 | 164.186 | 32.741 | -1.291 | 4 | 2 | 18 | 69.64 |
CCC(C=C)S(=O)(=O)NN | C=CC(CC)S(=O)(=O)NN | false | CCC(CC)C(C)(C)CC | 164.23 | 40.5189 | -0.2559 | 3 | 2 | 22 | 72.19 | |
ClC1=CN2N=CC(=C)C2=C1 | C=c1cnn2cc(Cl)cc12 | false | CC1CC2CCC(C)C2C1 | C=c1cnn2cccc12 | 152.584 | 40.942 | 1.1169 | 2 | 0 | 15 | 17.3 |
NC(=S)N(O)C(=N)CC=C | C=CCC(=N)N(O)C(N)=S | false | CCCC(C)C(C)C(C)C | 159.214 | 42.9516 | 0.47457 | 3 | 3 | 19 | 73.34 | |
NC1=C(C=C)C(CO)=CS1 | C=Cc1c(CO)csc1N | false | CCC1CCC(C)C1CC | c1ccsc1 | 155.222 | 44.7452 | 1.4656 | 3 | 2 | 19 | 46.25 |
CN1NC(NC1=S)=CC=O | CN1NC(=CC=O)NC1=S | false | CCCC1CC(C)C(C)C1 | C=C1NNC(=S)N1 | 157.198 | 40.7794 | -0.6488 | 3 | 2 | 17 | 44.37 |
CN1C(=N)NCCS1(=O)=O | CN1C(=N)NCCS1(=O)=O | true | CC1CCCC(C)(C)C1C | N=C1NCCS(=O)(=O)N1 | 163.202 | 37.2792 | -1.21403 | 3 | 2 | 19 | 73.26 |
NC1=CSC(=C1)C(O)C#C | C#CC(O)c1cc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 153.206 | 42.5242 | 0.9969 | 3 | 2 | 17 | 46.25 |
NC1=CS(=O)(=O)ON=CC1 | NC1=CS(=O)(=O)ON=CC1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCC=NO1 | 162.17 | 35.3842 | -0.4776 | 5 | 1 | 16 | 81.75 |
CON(C(N)=S)C1(C)CC1 | CON(C(N)=S)C1(C)CC1 | true | CCC(C(C)C)C1(C)CC1 | C1CC1 | 160.242 | 43.2724 | 0.6459 | 2 | 1 | 22 | 38.49 |
COC1=NSC(CC#N)=C1 | COc1cc(CC#N)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 154.194 | 37.983 | 1.21778 | 4 | 0 | 16 | 45.91 |
O1N=CC=C1C1=NC=NS1 | c1cc(-c2ncns2)on1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2ncns2)on1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
OC1CC2CC1S(=O)(=O)C2 | O=S1(=O)CC2CC(O)C1C2 | false | CC1CC2CC1C(C)(C)C2 | O=S1(=O)CC2CCC1C2 | 162.21 | 36.3056 | -0.4457 | 3 | 1 | 20 | 54.37 |
CC1CC1(C)OS(C)(=O)=O | CC1CC1(C)OS(C)(=O)=O | true | CC1CC1(C)CC(C)(C)C | C1CC1 | 164.226 | 38.1148 | 0.7611 | 3 | 0 | 22 | 43.37 |
O=C1C2CCC(C2)S1(=O)=O | O=C1C2CCC(C2)S1(=O)=O | true | CC1C2CCC(C2)C1(C)C | O=C1C2CCC(C2)S1(=O)=O | 160.194 | 35.0558 | 0.1101 | 3 | 0 | 18 | 51.21 |
CNC1=NC=C(CC=O)S1 | CNc1ncc(CC=O)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 156.21 | 41.4287 | 0.9262 | 4 | 1 | 18 | 41.99 |
CC1=COC2=C1SC=C2Cl | Cc1coc2c(Cl)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2sccc2o1 | 172.636 | 43.838 | 3.45612 | 2 | 0 | 15 | 13.14 |
COC1=C(SC(=O)N1)C#C | C#Cc1sc(=O)[nH]c1OC | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 155.178 | 39.4267 | 0.4263 | 3 | 1 | 15 | 42.09 |
CC(C)(C1CN1)S(O)(=O)=O | CC(C)(C1CN1)S(=O)(=O)O | false | CC(C)(C)C(C)(C)C1CC1 | C1CN1 | 165.214 | 37.4183 | -0.3754 | 3 | 2 | 21 | 76.31 |
O=S1(=O)CCNN=CCN1 | O=S1(=O)CCNN=CCN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCNN=CCN1 | 163.202 | 38.2842 | -1.5052 | 4 | 2 | 19 | 70.56 |
CCC1CCCS(=O)(=O)O1 | CCC1CCCS(=O)(=O)O1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCCO1 | 164.226 | 38.1848 | 0.9052 | 3 | 0 | 22 | 43.37 |
CC(=N)NCC1=CSC=N1 | CC(=N)NCc1cscn1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 155.226 | 42.3544 | 1.22987 | 3 | 2 | 19 | 48.77 |
O=S1(=O)CN2N=CC=C2C1 | O=S1(=O)Cc2ccnn2C1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cc2ccnn2C1 | 158.182 | 34.8508 | -0.231 | 4 | 0 | 16 | 51.96 |
O=CC1CC2NC(=S)NC12 | O=CC1CC2NC(=S)NC12 | true | CCC1CC2CC(C)CC12 | S=C1NC2CCC2N1 | 156.21 | 40.6164 | -0.5799 | 2 | 2 | 18 | 41.13 |
CC(C)N(N)C(=S)N(C)C | CC(C)N(N)C(=S)N(C)C | true | CC(C)C(C)C(C)C(C)C | 161.274 | 47.4474 | 0.417 | 2 | 1 | 25 | 32.5 | |
N=C(NS(=O)(=O)C#N)C#C | C#CC(=N)NS(=O)(=O)C#N | false | CCC(C)CC(C)(C)CC | 157.154 | 34.2282 | -1.00265 | 4 | 2 | 13 | 93.81 | |
C=CC1CC1C1=NSN=N1 | C=CC1CC1c1nnsn1 | false | CCC1CC1C1CCCC1 | C1CC1c1nnsn1 | 153.21 | 38.749 | 1.2226 | 4 | 0 | 17 | 38.67 |
CC1=C2SN=C(N)C2=CS1 | Cc1scc2c(N)nsc12 | false | CC1CCC2C(C)CCC12 | c1nsc2cscc12 | 170.262 | 46.6464 | 2.24842 | 4 | 1 | 16 | 38.91 |
CCN(C(N)=S)C(=C)C=O | C=C(C=O)N(CC)C(N)=S | false | CCC(C)C(CC)C(C)C | 158.226 | 44.3694 | 0.2645 | 2 | 1 | 20 | 46.33 | |
OC1C=CC2=C1C(Cl)=CO2 | OC1C=Cc2occ(Cl)c21 | false | CC1CCC2CCC(C)C12 | C1=Cc2occc2C1 | 156.568 | 37.7118 | 1.9932 | 2 | 1 | 15 | 33.37 |
C=CC(=C)C1CS(=O)(=O)C1 | C=CC(=C)C1CS(=O)(=O)C1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCC1 | 158.222 | 41.4808 | 0.7732 | 2 | 0 | 20 | 34.14 |
OCC1=C2CC(=O)C2=CS1 | O=C1Cc2c1csc2CO | false | CCC1CCC2C(C)CC12 | O=C1Cc2cscc21 | 154.19 | 38.2763 | 0.9792 | 3 | 1 | 16 | 37.3 |
CC1(CNC1)C1=CSN=C1 | CC1(c2cnsc2)CNC1 | false | CC1(C2CCCC2)CCC1 | c1nscc1C1CNC1 | 154.238 | 42.3357 | 1.004 | 3 | 1 | 20 | 24.92 |
CC1=NS(=O)(=O)C(=C)C=C1 | C=C1C=CC(C)=NS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | C=C1C=CC=NS1(=O)=O | 157.194 | 40.3088 | 0.8606 | 2 | 0 | 17 | 46.5 |
C=CC1=C(SN=N1)N1CC1 | C=Cc1nnsc1N1CC1 | false | CCC1CCCC1C1CC1 | c1nnsc1N1CC1 | 153.21 | 42.213 | 1.0011 | 4 | 0 | 17 | 28.79 |
NCC=CC1=CSC(N)=N1 | NCC=Cc1csc(N)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.226 | 44.6148 | 0.6972 | 4 | 2 | 19 | 64.93 |
C1CC2C1NC1=C2SN=C1 | c1nsc2c1NC1CCC21 | false | C1CC2CC3CCC3C2C1 | c1nsc2c1NC1CCC21 | 152.222 | 41.4997 | 1.8146 | 3 | 1 | 18 | 24.92 |
CCNC1=NSC(O)=C1C | CCNc1nsc(O)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 158.226 | 42.6795 | 1.58892 | 4 | 2 | 20 | 45.15 |
OC1=CSC(C2CN2)=C1O | Oc1csc(C2CN2)c1O | false | CC1CCC(C2CC2)C1C | c1csc(C2CN2)c1 | 157.194 | 38.3923 | 0.8036 | 4 | 3 | 17 | 62.4 |
CC1(N)CN=C2SNC=C12 | CC1(N)CN=C2SNC=C21 | false | CC1(C)CCC2CCCC21 | C1=C2CCN=C2SN1 | 155.226 | 43.7041 | 0.2512 | 4 | 2 | 19 | 50.41 |
CC1=CSC(OC(N)=N)=N1 | Cc1csc(OC(=N)N)n1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 157.198 | 39.3931 | 0.72379 | 4 | 2 | 17 | 71.99 |
CCNS(=O)(=O)C(C)NC | CCNS(=O)(=O)C(C)NC | true | CCCC(C)(C)C(C)CC | 166.246 | 41.1182 | -0.5089 | 3 | 2 | 24 | 58.2 | |
O=S1(=O)CCC=C1C1CO1 | O=S1(=O)CCC=C1C1CO1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)CCC=C1C1CO1 | 160.194 | 36.2268 | 0.0876 | 3 | 0 | 18 | 46.67 |
OS(=O)(=O)C12CC1C=CO2 | O=S(=O)(O)C12CC1C=CO2 | false | CC(C)(C)C12CCCC1C2 | C1=CC2CC2O1 | 162.166 | 32.6116 | 0.1343 | 3 | 1 | 16 | 63.6 |
C=CN1C=NCCNC1=S | C=CN1C=NCCNC1=S | true | CCC1CCCCCC1C | S=C1NC=NCCN1 | 155.226 | 45.9957 | 0.3483 | 2 | 1 | 19 | 27.63 |
O=CC1=CC2=NSN=C2C1 | O=CC1=Cc2nsnc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2nsnc2C1 | 152.178 | 37.654 | 0.6765 | 4 | 0 | 14 | 42.85 |
COS(=O)(=O)N(C)CC=C | C=CCN(C)S(=O)(=O)OC | false | CCCC(C)C(C)(C)CC | 165.214 | 38.7558 | -0.0046 | 3 | 0 | 21 | 46.61 | |
NC=C1C(N)COS1(=O)=O | NC=C1C(N)COS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1CCOS1(=O)=O | 164.186 | 35.1176 | -1.5262 | 5 | 2 | 18 | 95.41 |
CN(C)S(=O)(=O)CCC#C | C#CCCS(=O)(=O)N(C)C | false | CCCCC(C)(C)C(C)C | 161.226 | 40.9238 | -0.0989 | 2 | 0 | 21 | 37.38 | |
CCC=C1CS(=O)(=O)CO1 | CCC=C1CS(=O)(=O)CO1 | true | CCCC1CCC(C)(C)C1 | C=C1CS(=O)(=O)CO1 | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
CN1N=CC2=C1SC(C)=N2 | Cc1nc2cnn(C)c2s1 | false | CC1CC2CCC(C)C2C1 | c1nc2cn[nH]c2s1 | 153.21 | 41.123 | 1.33822 | 4 | 0 | 17 | 30.71 |
NCC1=CC(CCO)=CS1 | NCc1cc(CCO)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 157.238 | 43.0002 | 0.7416 | 3 | 2 | 21 | 46.25 |
CCCC1=C(O)OC=C1Cl | CCCc1c(Cl)coc1O | false | CCCC1C(C)CCC1C | c1ccoc1 | 160.6 | 39.3778 | 2.5911 | 2 | 1 | 19 | 33.37 |
CC(CO)NN(C)C(N)=S | CC(CO)NN(C)C(N)=S | true | CCC(C)CC(C)C(C)C | 163.246 | 44.2319 | -0.9528 | 3 | 3 | 23 | 61.52 | |
C=C1C2COC(C2)S1(=O)=O | C=C1C2COC(C2)S1(=O)=O | true | CC1C2CCC(C2)C1(C)C | C=C1C2COC(C2)S1(=O)=O | 160.194 | 35.9068 | 0.2911 | 3 | 0 | 18 | 43.37 |
OC1=C(C=C)C=C(S1)C=C | C=Cc1cc(C=C)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 152.218 | 46.1658 | 2.7397 | 2 | 1 | 18 | 20.23 |
NCCC1=C(N)C(Cl)=CS1 | NCCc1scc(Cl)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 176.672 | 46.4998 | 1.4849 | 3 | 2 | 19 | 52.04 |
CC1=CSC(N)=C1NC=N | Cc1csc(N)c1NC=N | false | CCCC1C(C)CCC1C | c1ccsc1 | 155.226 | 45.8748 | 1.65769 | 3 | 3 | 19 | 61.9 |
CC1CC=CN1C(=S)NO | CC1CC=CN1C(=S)NO | true | CCC(C)C1CCCC1C | C1=CNCC1 | 158.226 | 42.5782 | 0.858 | 2 | 2 | 20 | 35.5 |
NS(=O)(=O)C=CCON=C | C=NOCC=CS(N)(=O)=O | false | CCCCCCC(C)(C)C | 164.186 | 37.7482 | -0.5792 | 4 | 1 | 18 | 81.75 | |
CC1=NC2=C(NC(=N)S2)O1 | Cc1nc2sc(=N)[nH]c2o1 | false | CC1CC2CC(C)CC2C1 | N=c1[nH]c2ocnc2s1 | 155.182 | 36.8284 | 1.00529 | 4 | 2 | 15 | 65.67 |
CC1(CS(N)(=O)=O)CNC1 | CC1(CS(N)(=O)=O)CNC1 | true | CC(C)(C)CC1(C)CCC1 | C1CNC1 | 164.23 | 38.9509 | -1.1156 | 3 | 2 | 22 | 72.19 |
CC1C2N1C(=N)OS2(=O)=O | CC1C2N1C(=N)OS2(=O)=O | true | CC1CC(C)(C)C2C(C)C12 | N=C1OS(=O)(=O)C2CN12 | 162.17 | 32.8205 | -0.68863 | 4 | 1 | 16 | 70.23 |
CC(C)OC1=NSC(C)=C1 | Cc1cc(OC(C)C)ns1 | false | CC(C)CC1CCC(C)C1 | c1cnsc1 | 157.238 | 42.615 | 2.23872 | 3 | 0 | 21 | 22.12 |
OC1(CCCS1(=O)=O)C=O | O=CC1(O)CCCS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CCCC1 | 164.182 | 34.0346 | -0.9175 | 4 | 1 | 18 | 71.44 |
CC1C2CC3=C(SN=C3)C12 | CC1C2Cc3cnsc3C12 | false | CC1C2CC3CCCC3C12 | c1nsc2c1CC1CC21 | 151.234 | 41.213 | 2.0487 | 2 | 0 | 19 | 12.89 |
ON=C1C=NC=NC=C1Cl | ON=c1cncncc1Cl | false | CCC1CCCCCC1C | N=c1ccncnc1 | 157.56 | 34.3915 | 0.4199 | 4 | 1 | 14 | 58.37 |
C=C1C(=O)OC2=CSC=C12 | C=C1C(=O)Oc2cscc21 | false | CC1CC2CCCC2C1C | C=C1C(=O)Oc2cscc21 | 152.174 | 38.988 | 1.6803 | 3 | 0 | 14 | 26.3 |
OS(=O)(=O)C1C2OC=CC12 | O=S(=O)(O)C1C2C=COC21 | false | CC(C)(C)C1C2CCCC21 | C1=CC2CC2O1 | 162.166 | 32.8396 | -0.2149 | 3 | 1 | 16 | 63.6 |
CNC1=C(SN=C1)C#CC | CC#Cc1sncc1NC | false | CCCC1CCCC1CC | c1cnsc1 | 152.222 | 44.2127 | 1.5562 | 3 | 1 | 18 | 24.92 |
COCCC=CS(O)(=O)=O | COCCC=CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 166.198 | 37.1816 | 0.4244 | 3 | 1 | 20 | 63.6 | |
CC1CCC2=CSC=C2C1 | CC1CCc2cscc2C1 | false | CC1CCC2CCCC2C1 | c1scc2c1CCCC2 | 152.262 | 45.508 | 2.8729 | 1 | 0 | 22 | 0 |
NN1C(=S)NC(C=C)C1=O | C=CC1NC(=S)N(N)C1=O | false | CCC1CC(C)C(C)C1C | O=C1CNC(=S)N1 | 157.198 | 40.7521 | -0.8686 | 3 | 2 | 17 | 58.36 |
CC1=CC(C)=C(CC=O)S1 | Cc1cc(C)c(CC=O)s1 | false | CCCC1CC(C)CC1C | c1ccsc1 | 154.234 | 43.561 | 2.10634 | 2 | 0 | 20 | 17.07 |
CCC1=NC=C(S1)C(C)=C | C=C(C)c1cnc(CC)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 153.25 | 46.2 | 2.7386 | 2 | 0 | 21 | 12.89 |
CC1=C(C=NN)C=C(N)S1 | Cc1sc(N)cc1C=NN | false | CCCC1CC(C)CC1C | c1ccsc1 | 155.226 | 45.2498 | 0.93132 | 4 | 2 | 19 | 64.4 |
C=CC1CN2C1=CSC2=N | C=CC1Cn2c1csc2=N | false | CCC1CC2C(C)CCC12 | N=c1scc2n1CC2 | 152.222 | 41.1017 | 1.31227 | 3 | 1 | 18 | 28.78 |
NCC1CCC1NC(N)=S | NCC1CCC1NC(N)=S | true | CCC1CCC1CC(C)C | C1CCC1 | 159.258 | 45.4875 | -0.4431 | 2 | 3 | 23 | 64.07 |
CNC(C)(C)S(=O)(=O)OC | CNC(C)(C)S(=O)(=O)OC | true | CCC(C)(C)C(C)(C)CC | 167.23 | 39.0675 | -0.0819 | 4 | 1 | 23 | 55.4 | |
O=CC1=CNC(=S)NCC1 | O=CC1=CNC(=S)NCC1 | true | CCC1CCCC(C)CC1 | S=C1NC=CCCN1 | 156.21 | 42.5004 | -0.063 | 2 | 2 | 18 | 41.13 |
NC=C1C(O)C=CS1(=O)=O | NC=C1C(O)C=CS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1CC=CS1(=O)=O | 161.182 | 36.337 | -0.9105 | 4 | 2 | 17 | 80.39 |
NC1=C2CCC(=C)C2=CS1 | C=C1CCc2c1csc2N | false | CC1CCC2C(C)CCC12 | C=C1CCc2cscc21 | 151.234 | 46.0864 | 2.2897 | 2 | 1 | 19 | 26.02 |
CC1=NOCC2=C1N=CS2 | CC1=NOCc2scnc21 | false | CC1CCCC2CCCC12 | C1=NOCc2scnc21 | 154.194 | 39.114 | 1.3973 | 4 | 0 | 16 | 34.48 |
CCC1=C(Cl)C(C)=C(C)S1 | CCc1sc(C)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 174.696 | 48.181 | 3.58074 | 1 | 0 | 21 | 0 |
CCC(O)C1CS(=O)(=O)C1 | CCC(O)C1CS(=O)(=O)C1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCC1 | 164.226 | 38.4416 | -0.1981 | 3 | 1 | 22 | 54.37 |
O=C1NSC2=C1NC=NC2 | O=c1[nH]sc2c1NC=NC2 | false | CC1CCC2CCCCC12 | O=c1[nH]sc2c1NC=NC2 | 155.182 | 40.7584 | 0.3902 | 4 | 2 | 15 | 57.25 |
CN1NCC2(CC2)S1(=O)=O | CN1NCC2(CC2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | O=S1(=O)NNCC12CC2 | 162.214 | 36.6505 | -0.7012 | 3 | 1 | 20 | 49.41 |
CCC1=C(C)CNC(=S)N1 | CCC1=C(C)CNC(=S)N1 | true | CCC1CC(C)CCC1C | S=C1NC=CCN1 | 156.254 | 46.7274 | 1.1481 | 1 | 2 | 22 | 24.06 |
CNN1CC(C)NS1(=O)=O | CNN1CC(C)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)NCCN1 | 165.218 | 37.2832 | -1.3407 | 3 | 2 | 21 | 61.44 |
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