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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C2CC2CCNC1=S | CN1C(=S)NCCC2CC21 | false | CC1CCCC2CC2C1C | S=C1NCCC2CC2N1 | 156.254 | 44.8757 | 0.5849 | 1 | 1 | 22 | 15.27 |
CC(=C)C1=CSN=C1CO | C=C(C)c1csnc1CO | false | CCC1CCCC1C(C)C | c1cnsc1 | 155.222 | 42.7448 | 1.6685 | 3 | 1 | 19 | 33.12 |
O=CC1C(=O)C=CS1(=O)=O | O=CC1C(=O)C=CS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=C1C=CS(=O)(=O)C1 | 160.15 | 32.9188 | -0.9349 | 4 | 0 | 14 | 68.28 |
CC1(O)CNC(=S)N2CC12 | CC1(O)CNC(=S)N2CC21 | false | CC1CCC(C)(C)C2CC12 | S=C1NCCC2CN12 | 158.226 | 41.7185 | -0.6903 | 2 | 2 | 20 | 35.27 |
CCCC1=C(CC)N=NS1 | CCCc1snnc1CC | false | CCCC1CCCC1CC | c1csnn1 | 156.254 | 43.282 | 2.053 | 3 | 0 | 22 | 25.78 |
ClC1=CN2OCCN2C1=N | N=c1c(Cl)cn2n1CCO2 | false | CC1CC2CCCC2C1C | N=c1ccn2n1CCO2 | 159.576 | 34.7337 | -0.13533 | 4 | 1 | 16 | 42.94 |
O=S1(=O)NCC2=C1CCN2 | O=S1(=O)NCC2=C1CCN2 | true | CC1(C)CCC2CCCC21 | O=S1(=O)NCC2=C1CCN2 | 160.198 | 36.5682 | -0.8757 | 3 | 2 | 18 | 58.2 |
CC1=C2CC(C)(O)C2=NS1 | Cc1snc2c1CC2(C)O | false | CC1CCC2C1CC2(C)C | c1snc2c1CC2 | 155.222 | 40.1258 | 1.21512 | 3 | 1 | 19 | 33.12 |
O=C1N2CC2C2=C1SN=N2 | O=C1c2snnc2C2CN12 | false | CC1C2CCCC2C2CC12 | O=C1c2snnc2C2CN12 | 153.166 | 33.6865 | 0.0486 | 4 | 0 | 13 | 45.86 |
C1CC2=CSN=C2CCO1 | c1snc2c1CCOCC2 | false | C1CCC2CCCC2CC1 | c1snc2c1CCOCC2 | 155.222 | 40.341 | 1.2583 | 3 | 0 | 19 | 22.12 |
O=S(=O)(C#N)N1CC1C#C | C#CC1CN1S(=O)(=O)C#N | false | CCC1CC1C(C)(C)CC | C1CN1 | 156.166 | 33.8598 | -0.88532 | 3 | 0 | 14 | 60.94 |
CCS(=O)(=O)N(C=C)C=O | C=CN(C=O)S(=O)(=O)CC | false | CCC(CC)C(C)(C)CC | 163.198 | 37.5608 | -0.062 | 3 | 0 | 19 | 54.45 |
|
OC1=CSC2=C1CC(=C)C2 | C=C1Cc2scc(O)c2C1 | false | CC1CC2CCC(C)C2C1 | C=C1Cc2ccsc2C1 | 152.218 | 42.5318 | 2.1085 | 2 | 1 | 18 | 20.23 |
CC=C1COC(=C)S1(=O)=O | C=C1OCC(=CC)S1(=O)=O | false | CCC1CCC(C)C1(C)C | C=C1COC(=C)S1(=O)=O | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
COC1=C(C=NS1)C(C)N | COc1sncc1C(C)N | false | CCC1CCCC1C(C)C | c1cnsc1 | 158.226 | 41.2684 | 1.1714 | 4 | 1 | 20 | 48.14 |
OC1=C2C(OC2=NS1)C#C | C#CC1Oc2nsc(O)c21 | false | CCC1CC2CCC(C)C12 | c1snc2c1CO2 | 153.162 | 35.9808 | 0.9154 | 4 | 1 | 13 | 42.35 |
CCC(C)N1SN=CC1=O | CCC(C)n1sncc1=O | false | CCC(C)C1CCCC1C | O=c1cns[nH]1 | 158.226 | 41.376 | 1.2758 | 4 | 0 | 20 | 34.89 |
O=S1(=O)CCC=C(C1)C#C | C#CC1=CCCS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=CCC1 | 156.206 | 40.1868 | 0.3645 | 2 | 0 | 18 | 34.14 |
OCC=CC1=CC(Cl)=CS1 | OCC=Cc1cc(Cl)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 174.652 | 45.4488 | 2.407 | 2 | 1 | 17 | 20.23 |
CC1CC(=O)S(=O)(=O)CO1 | CC1CC(=O)S(=O)(=O)CO1 | true | CC1CCC(C)(C)C(C)C1 | O=C1CCOCS1(=O)=O | 164.182 | 33.9578 | -0.3059 | 4 | 0 | 18 | 60.44 |
C1CN1N=CC1=NSC=C1 | C(=NN1CC1)c1ccsn1 | false | C1CCC(CCC2CC2)C1 | C(=NN1CC1)c1ccsn1 | 153.21 | 41.281 | 0.7926 | 4 | 0 | 17 | 28.26 |
NC1=CC2=C(N1)SC=C2Cl | Nc1cc2c(Cl)csc2[nH]1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2[nH]1 | 172.64 | 45.5981 | 2.465 | 2 | 2 | 15 | 41.81 |
CC1=C(Cl)C=C(C#C)N1O | C#Cc1cc(Cl)c(C)n1O | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 155.584 | 39.2985 | 1.66852 | 2 | 1 | 16 | 25.16 |
CC(C)N1SC(C)=NC1=N | Cc1nc(=N)n(C(C)C)s1 | false | CC1CC(C)C(C(C)C)C1 | N=c1ncs[nH]1 | 157.242 | 41.0807 | 1.31339 | 4 | 1 | 21 | 41.67 |
COS(=O)(=O)N1CC(N)C1 | COS(=O)(=O)N1CC(N)C1 | true | CCC(C)(C)C1CC(C)C1 | C1CNC1 | 166.202 | 35.4772 | -1.4795 | 4 | 1 | 20 | 72.63 |
C=CCN1CC2=NSC=C12 | C=CCN1Cc2nscc21 | false | CCCC1CC2CCCC12 | c1snc2c1NC2 | 152.222 | 43.361 | 1.6491 | 3 | 0 | 18 | 16.13 |
CC1CNS(=O)(=O)C1(C)O | CC1CNS(=O)(=O)C1(C)O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CCCN1 | 165.214 | 36.7103 | -0.736 | 3 | 2 | 21 | 66.4 |
CC1CC(=N)N(C)S1(=O)=O | CC1CC(=N)N(C)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | N=C1CCS(=O)(=O)N1 | 162.214 | 38.4885 | 0.01747 | 3 | 1 | 20 | 61.23 |
CN(N=C)S(=O)(=O)N1CC1 | C=NN(C)S(=O)(=O)N1CC1 | false | CCC(C)C(C)(C)C1CC1 | C1CN1 | 163.202 | 37.8048 | -0.9058 | 3 | 0 | 19 | 52.75 |
O=S1(=O)C2OC2CC1C#C | C#CC1CC2OC2S1(=O)=O | false | CCC1CC2CC2C1(C)C | O=S1(=O)CCC2OC21 | 158.178 | 34.8188 | -0.4684 | 3 | 0 | 16 | 46.67 |
NC1CC(C1)C1=NC=CS1 | NC1CC(c2nccs2)C1 | false | CC1CC(C2CCCC2)C1 | c1csc(C2CCC2)n1 | 154.238 | 42.0644 | 1.3478 | 3 | 1 | 20 | 38.91 |
CCC(C#C)C1=CSC=N1 | C#CC(CC)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 151.234 | 43.979 | 2.2699 | 2 | 0 | 19 | 12.89 |
O=C1SNN=C1NCC#C | C#CCNc1n[nH]sc1=O | false | CCCCC1CCCC1C | O=c1cn[nH]s1 | 155.182 | 40.0574 | -0.1235 | 4 | 2 | 15 | 57.78 |
O=S1(=O)CN=CNC11CC1 | O=S1(=O)CN=CNC12CC2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)CN=CNC12CC2 | 160.198 | 37.3795 | -0.5197 | 4 | 1 | 18 | 58.53 |
CC12OC1C(=C)NS2(=O)=O | C=C1NS(=O)(=O)C2(C)OC12 | false | CC1CC(C)(C)C2(C)CC12 | C=C1NS(=O)(=O)C2OC12 | 161.182 | 34.4735 | -0.4519 | 3 | 1 | 17 | 58.7 |
CC(=C)OC1=CC=C(O)S1 | C=C(C)Oc1ccc(O)s1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 156.206 | 41.4258 | 2.3661 | 3 | 1 | 18 | 29.46 |
N#CC1=CN=C2SNN=C12 | N#Cc1cnc2s[nH]nc1-2 | false | CCC1CCC2CCCC12 | c1cc2n[nH]sc-2n1 | 150.166 | 35.5967 | 0.84268 | 4 | 1 | 12 | 65.36 |
CN(C(C)=O)C(=S)NN=C | C=NNC(=S)N(C)C(C)=O | false | CCCC(C)C(C)C(C)C | 159.214 | 43.7267 | -0.0452 | 3 | 1 | 19 | 44.7 |
|
CC1=C(CC(O)=O)SC=C1 | Cc1ccsc1CC(=O)O | false | CC(C)CC1CCCC1C | c1ccsc1 | 156.206 | 40.3958 | 1.68362 | 2 | 1 | 18 | 37.3 |
C=C1C(=O)C(=N)NS1(=O)=O | C=C1C(=O)C(=N)NS1(=O)=O | true | CC1CC(C)(C)C(C)C1C | C=C1C(=O)C(=N)NS1(=O)=O | 160.154 | 33.9292 | -1.02053 | 4 | 2 | 14 | 87.09 |
CN(C)C1=C(O)C(Cl)=CS1 | CN(C)c1scc(Cl)c1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 177.656 | 45.3208 | 2.1731 | 3 | 1 | 18 | 23.47 |
O1N=CN=C1C1=CSN=C1 | c1noc(-c2cnsc2)n1 | false | C1CCC(C2CCCC2)C1 | c1noc(-c2cnsc2)n1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
CC1=C(C2CC2)C(Cl)=CO1 | Cc1occ(Cl)c1C1CC1 | false | CC1CCC(C)C1C1CC1 | c1cc(C2CC2)co1 | 156.612 | 40.43 | 3.11882 | 1 | 0 | 19 | 13.14 |
CC(=C)C(=C)C1=NSN=N1 | C=C(C)C(=C)c1nnsn1 | false | CC(C)C(C)C1CCCC1 | c1nnsn1 | 153.21 | 41.552 | 1.5224 | 4 | 0 | 17 | 38.67 |
COC1=CSC(CO)=C1N | COc1csc(CO)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 159.21 | 41.2062 | 0.8312 | 4 | 2 | 19 | 55.48 |
CC1CCNC(=S)NC1C | CC1CCNC(=S)NC1C | true | CC1CCCC(C)C(C)C1 | S=C1NCCCCN1 | 158.27 | 46.9794 | 0.8788 | 1 | 2 | 24 | 24.06 |
CNC1=NN=C(S1)C(C)=O | CNc1nnc(C(C)=O)s1 | false | CCC1CCC(C(C)C)C1 | c1nncs1 | 157.198 | 39.4602 | 0.7824 | 5 | 1 | 17 | 54.88 |
CCN1NC2CC2S1(=O)=O | CCN1NC2CC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)NNC2CC21 | 162.214 | 36.6285 | -0.7028 | 3 | 1 | 20 | 49.41 |
CN1SC(CN)=C(C)C1=N | Cc1c(CN)sn(C)c1=N | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 157.242 | 41.7731 | 0.33319 | 4 | 2 | 21 | 54.8 |
NC1CC2=CN=CC(Cl)=C12 | NC1Cc2cncc(Cl)c21 | false | CC1CCCC2CC(C)C12 | c1cc2c(cn1)CC2 | 154.6 | 39.8794 | 1.2909 | 2 | 1 | 17 | 38.91 |
CC(C)=COC1=CSN=N1 | CC(C)=COc1csnn1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 156.21 | 39.968 | 1.8406 | 4 | 0 | 18 | 35.01 |
C=CC(C#C)C1=NSN=C1 | C#CC(C=C)c1cnsn1 | false | CCC(CC)C1CCCC1 | c1cnsn1 | 150.206 | 41.68 | 1.4409 | 3 | 0 | 16 | 25.78 |
CCS(=O)(=O)C=CC1CN1 | CCS(=O)(=O)C=CC1CN1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 56.08 |
O=CNNCC1=CSC=C1 | O=CNNCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 156.21 | 40.3584 | 0.4987 | 3 | 2 | 18 | 41.13 |
CN=C1SNC2=C1NC2C | CN=c1s[nH]c2c1NC2C | false | CCC1CCC2C(C)CC12 | N=c1s[nH]c2c1NC2 | 155.226 | 42.1944 | 1.0932 | 3 | 2 | 19 | 40.18 |
OCC1=C(CC=C)N=CS1 | C=CCc1ncsc1CO | false | CCCC1CCCC1CC | c1cscn1 | 155.222 | 41.9378 | 1.3639 | 3 | 1 | 19 | 33.12 |
OS(=O)(=O)C=CN1CCC1 | O=S(=O)(O)C=CN1CCC1 | false | CC(C)(C)CCC1CCC1 | C1CNC1 | 163.198 | 36.8786 | 0.0511 | 3 | 1 | 19 | 57.61 |
CC1OC2=C(SC=C2)C=C1 | CC1C=Cc2sccc2O1 | false | CC1CCC2CCCC2C1 | C1=Cc2sccc2OC1 | 152.218 | 43.443 | 2.5422 | 2 | 0 | 18 | 9.23 |
S=C1NCCC=CC=CN1 | S=C1NC=CC=CCCN1 | false | CC1CCCCCCCC1 | S=C1NC=CC=CCCN1 | 154.238 | 46.6334 | 0.9241 | 1 | 2 | 20 | 24.06 |
CC1=CS(=O)(=O)CC(=C)C1 | C=C1CC(C)=CS(=O)(=O)C1 | false | CC1CC(C)CC(C)(C)C1 | C=C1CC=CS(=O)(=O)C1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
NN(C1CCCC1)C(N)=S | NC(=S)N(N)C1CCCC1 | false | CC(C)C(C)C1CCCC1 | C1CCCC1 | 159.258 | 45.0678 | 0.3483 | 2 | 2 | 23 | 55.28 |
NC1=C(CO)N=C(S1)C=C | C=Cc1nc(CO)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 156.21 | 42.5402 | 0.8606 | 4 | 2 | 18 | 59.14 |
CC(C)C(=C)S(=O)(=O)C#N | C=C(C(C)C)S(=O)(=O)C#N | false | CCC(C)(C)C(C)C(C)C | 159.21 | 38.5108 | 1.05198 | 3 | 0 | 19 | 57.93 |
|
NN=C1SNC=C1OC=C | C=COc1c[nH]sc1=NN | false | CCCC1CCCC1CC | N=c1cc[nH]s1 | 157.198 | 39.2451 | 0.3729 | 4 | 2 | 17 | 63.4 |
CC=C1NC(=S)NC1(C)C | CC=C1NC(=S)NC1(C)C | true | CCC1CC(C)CC1(C)C | C=C1CNC(=S)N1 | 156.254 | 46.7054 | 1.1465 | 1 | 2 | 22 | 24.06 |
ClC1=CN2OC(=C)CC2=C1 | C=C1Cc2cc(Cl)cn2O1 | false | CC1CC2CC(C)CC2C1 | C=C1Cc2cccn2O1 | 155.584 | 38.866 | 1.6399 | 2 | 0 | 16 | 14.16 |
CC1C2OS(=O)(=O)C1C2=O | CC1C2OS(=O)(=O)C1C2=O | true | CC1C2CC(C)(C)C1C2C | O=C1C2CC1S(=O)(=O)O2 | 162.166 | 31.7518 | -0.6976 | 4 | 0 | 16 | 60.44 |
CC1(CN1)C1CNC(=S)N1 | CC1(C2CNC(=S)N2)CN1 | false | CC1CCC(C2(C)CC2)C1 | S=C1NCC(C2CN2)N1 | 157.242 | 43.9321 | -0.8054 | 2 | 3 | 21 | 46 |
OC(C1CN1)C1=CSN=C1 | OC(c1cnsc1)C1CN1 | false | CC(C1CCCC1)C1CC1 | c1nscc1CC1CN1 | 156.21 | 38.8645 | 0.1483 | 4 | 2 | 18 | 55.06 |
NCCCS(=O)(=O)N1CC1 | NCCCS(=O)(=O)N1CC1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 164.23 | 39.0312 | -1.0194 | 3 | 1 | 22 | 63.17 |
C=CC(C#N)C1=NSC=C1 | C=CC(C#N)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 150.206 | 40.665 | 1.93628 | 3 | 0 | 16 | 36.68 |
OC1=C2NC(CC2=C)=C1Cl | C=C1Cc2[nH]c1c(O)c2Cl | false | CC1CC2CC1C(C)C2C | C=C1Cc2ccc1[nH]2 | 155.584 | 40.2055 | 1.943 | 1 | 2 | 16 | 36.02 |
NCC1(COC1)NC(N)=S | NCC1(NC(N)=S)COC1 | false | CCC1(CC(C)C)CCC1 | C1COC1 | 161.23 | 42.5255 | -1.4527 | 3 | 3 | 21 | 73.3 |
CCC1CC(=O)NC(=S)N1 | CCC1CC(=O)NC(=S)N1 | true | CCC1CC(C)CC(C)C1 | O=C1CCNC(=S)N1 | 158.226 | 42.5724 | 0.1594 | 2 | 2 | 20 | 41.13 |
C1C2CN1C1=CSN=C1O2 | c1snc2c1N1CC(C1)O2 | false | C1CC2CC3CC(C3)C2C1 | c1snc2c1N1CC(C1)O2 | 154.194 | 38.743 | 0.7241 | 4 | 0 | 16 | 25.36 |
CC(C)CC1=CSC=C1O | CC(C)Cc1cscc1O | false | CC(C)CC1CCCC1C | c1ccsc1 | 156.25 | 44.5258 | 2.6522 | 2 | 1 | 22 | 20.23 |
CCC(=C)C1=CNC(=N)S1 | C=C(CC)c1c[nH]c(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 154.238 | 43.8494 | 1.97887 | 2 | 2 | 20 | 39.64 |
CC(C)C1=C(Cl)C=NN1O | CC(C)c1c(Cl)cnn1O | false | CC(C)C1C(C)CCC1C | c1cn[nH]c1 | 160.604 | 38.5105 | 1.8972 | 3 | 1 | 19 | 38.05 |
CC1=CC(=CS1)N1CCC1 | Cc1cc(N2CCC2)cs1 | false | CC1CCC(C2CCC2)C1 | c1cc(N2CCC2)cs1 | 153.25 | 45.886 | 2.26662 | 2 | 0 | 21 | 3.24 |
CC1=NSC2=C1C(O)CO2 | Cc1nsc2c1C(O)CO2 | false | CC1CCC2CCC(C)C12 | c1nsc2c1CCO2 | 157.194 | 37.3058 | 0.87732 | 4 | 1 | 17 | 42.35 |
NC1=C(CC=NO)N=CS1 | Nc1scnc1CC=NO | false | CCCCC1CCCC1C | c1cscn1 | 157.198 | 40.5089 | 0.7278 | 5 | 2 | 17 | 71.5 |
OCCC1=NC=NS1(=O)=O | O=S1(=O)N=CN=C1CCO | false | CCCC1CCCC1(C)C | O=S1(=O)C=NC=N1 | 162.17 | 36.5496 | -0.861 | 4 | 1 | 16 | 79.09 |
CN(C)C1=NN=C(CO)S1 | CN(C)c1nnc(CO)s1 | false | CCC1CCC(C(C)C)C1 | c1nncs1 | 159.214 | 40.1588 | 0.0964 | 5 | 1 | 19 | 49.25 |
CC1=CN=C(S1)C=CC#N | Cc1cnc(C=CC#N)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 150.206 | 41.498 | 1.9883 | 3 | 0 | 16 | 36.68 |
CC(N(C)C)C1=CSC=N1 | CC(c1cscn1)N(C)C | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 156.254 | 44.216 | 1.7657 | 3 | 0 | 22 | 16.13 |
CN1C=NC(C#C)S1(=O)=O | C#CC1N=CN(C)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CN=CN1 | 158.182 | 37.7958 | -0.7508 | 3 | 0 | 16 | 49.74 |
NC1C(=C)N=CNS1(=O)=O | C=C1N=CNS(=O)(=O)C1N | false | CC1CCCC(C)(C)C1C | C=C1CS(=O)(=O)NC=N1 | 161.186 | 37.6629 | -1.2538 | 4 | 2 | 17 | 84.55 |
COC1=CC=CC(O)=C1Cl | COc1cccc(O)c1Cl | false | CCC1CCCC(C)C1C | c1ccccc1 | 158.584 | 39.6688 | 2.0542 | 2 | 1 | 17 | 29.46 |
C=CC1=CSC2=C1SC=C2 | C=Cc1csc2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2sccc2s1 | 166.27 | 49.793 | 3.6058 | 2 | 0 | 16 | 0 |
O=S1(=O)CC2CC=COC12 | O=S1(=O)CC2CC=COC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2CC=COC21 | 160.194 | 35.9068 | 0.2911 | 3 | 0 | 18 | 43.37 |
NN1C(CCNC1=S)C=C | C=CC1CCNC(=S)N1N | false | CCC1CCCC(C)C1C | S=C1NCCCN1 | 157.242 | 45.2291 | -0.0051 | 2 | 2 | 21 | 41.29 |
CC1C(C)=CCOS1(=O)=O | CC1=CCOS(=O)(=O)C1C | false | CC1CCCC(C)(C)C1C | O=S1(=O)CC=CCO1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CS(=O)(=O)C1=NOCC1=C | C=C1CON=C1S(C)(=O)=O | false | CC1CCCC1C(C)(C)C | C=C1C=NOC1 | 161.182 | 37.3708 | -0.0691 | 4 | 0 | 17 | 55.73 |
CCOC=CNS(N)(=O)=O | CCOC=CNS(N)(=O)=O | true | CCCCCCC(C)(C)C | 166.202 | 37.0089 | -0.7128 | 3 | 2 | 20 | 81.42 |
|
CC1CC=NOCS1(=O)=O | CC1CC=NOCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCC=NOC1 | 163.198 | 37.4428 | 0.1533 | 4 | 0 | 19 | 55.73 |
N=C1C=CSN1N=CC#C | C#CC=Nn1sccc1=N | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 151.194 | 40.8867 | 0.49617 | 4 | 1 | 15 | 41.14 |
ON1C=CC2=C1SC(O)=C2 | Oc1cc2ccn(O)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2[nH]1 | 155.178 | 38.6643 | 1.6457 | 4 | 2 | 15 | 45.39 |
CC1=C(C#C)C(C=C)=CS1 | C#Cc1c(C=C)csc1C | false | CCC1CCC(C)C1CC | c1ccsc1 | 148.23 | 47.082 | 2.68082 | 1 | 0 | 18 | 0 |
CC1(CO)NS(=O)(=O)C=C1 | CC1(CO)C=CS(=O)(=O)N1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)C=CCN1 | 163.198 | 36.6863 | -0.8159 | 3 | 2 | 19 | 66.4 |
CCC(=O)OCS(C)(=O)=O | CCC(=O)OCS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 166.198 | 36.0938 | -0.0583 | 4 | 0 | 20 | 60.44 |
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