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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1CC2CC2CS1(=O)=O | O=S1(=O)CC2CC2CC1O | false | CC1CC2CC2CC1(C)C | O=S1(=O)CCC2CC2C1 | 162.21 | 36.0076 | -0.2406 | 3 | 1 | 20 | 54.37 |
CN1NS(=O)(=O)C=CN=C1 | CN1C=NC=CS(=O)(=O)N1 | false | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CN=CNN1 | 161.186 | 37.4505 | -0.7343 | 4 | 1 | 17 | 61.77 |
CN(C=N)S(=O)(=O)CC=O | CN(C=N)S(=O)(=O)CC=O | true | CCCC(C)(C)C(C)CC | 164.186 | 36.3975 | -0.94603 | 4 | 1 | 18 | 78.3 |
|
COC(=C)CNS(N)(=O)=O | C=C(CNS(N)(=O)=O)OC | false | CCC(C)CCC(C)(C)C | 166.202 | 37.2589 | -1.0604 | 3 | 2 | 20 | 81.42 |
|
CC=NNC1=NSC(C)=C1 | CC=NNc1cc(C)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 155.226 | 44.6397 | 1.86912 | 4 | 1 | 19 | 37.28 |
NC1=C(NNC=O)SC=C1 | Nc1ccsc1NNC=O | false | CCCCC1CCCC1C | c1ccsc1 | 157.198 | 41.5538 | 0.4032 | 4 | 3 | 17 | 67.15 |
CC1=C(O)OC2=C1C=CS2 | Cc1c(O)oc2sccc12 | false | CC1CC2CCCC2C1C | c1cc2ccsc2o1 | 154.19 | 40.4928 | 2.50832 | 3 | 1 | 16 | 33.37 |
CCC(CC)C1=NC=NS1 | CCC(CC)c1ncns1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 156.254 | 43.232 | 2.4417 | 3 | 0 | 22 | 25.78 |
CCS(=O)(=O)CC1OC1C | CCS(=O)(=O)CC1OC1C | true | CCC(C)(C)CC1CC1C | C1CO1 | 164.226 | 38.6628 | 0.2084 | 3 | 0 | 22 | 46.67 |
NC(=S)NC1=COCCC1 | NC(=S)NC1=COCCC1 | true | CC(C)CC1CCCCC1 | C1=COCCC1 | 158.226 | 43.1901 | 0.4714 | 2 | 2 | 20 | 47.28 |
O=CS(=O)(=O)C1CCC=C1 | O=CS(=O)(=O)C1C=CCC1 | false | CCC(C)(C)C1CCCC1 | C1=CCCC1 | 160.194 | 37.8323 | 0.31 | 3 | 0 | 18 | 51.21 |
CC1=NN=C2CNC2=C1Cl | Cc1nnc2c(c1Cl)NC2 | false | CC1CCC2CCC2C1C | c1cc2c(nn1)CN2 | 155.588 | 39.1057 | 1.36392 | 3 | 1 | 16 | 37.81 |
COC1=C(CCN)SN=C1 | COc1cnsc1CCN | false | CCCC1CCCC1CC | c1cnsc1 | 158.226 | 41.4244 | 0.6529 | 4 | 1 | 20 | 48.14 |
OC1CC2=C(SC=C2)C1=C | C=C1c2sccc2CC1O | false | CC1CC2CCCC2C1C | C=C1CCc2ccsc21 | 152.218 | 43.0638 | 1.6783 | 2 | 1 | 18 | 20.23 |
CC(C)N1CCNNC1=S | CC(C)N1CCNNC1=S | true | CC(C)C1CCCCC1C | S=C1NCCNN1 | 159.258 | 45.5784 | 0.0895 | 2 | 2 | 23 | 27.3 |
CCCCS(=O)(=O)N(C)N | CCCCS(=O)(=O)N(C)N | true | CCCCC(C)(C)C(C)C | 166.246 | 40.6452 | -0.0782 | 3 | 1 | 24 | 63.4 |
|
O=C1C=CS(=O)(=O)C11CO1 | O=C1C=CS(=O)(=O)C12CO2 | false | CC1CCC(C)(C)C12CC2 | O=C1C=CS(=O)(=O)C12CO2 | 160.15 | 31.7498 | -0.7759 | 4 | 0 | 14 | 63.74 |
CS(=O)(=O)CC1(CN1)C=O | CS(=O)(=O)CC1(C=O)CN1 | false | CCC1(CC(C)(C)C)CC1 | C1CN1 | 163.198 | 36.5085 | -1.4281 | 4 | 1 | 19 | 73.15 |
CC=C1CC(N)=CS1(=O)=O | CC=C1CC(N)=CS1(=O)=O | true | CCC1CC(C)CC1(C)C | C=C1CC=CS1(=O)=O | 159.21 | 39.5642 | 0.5088 | 3 | 1 | 19 | 60.16 |
COC1CC(C)OS1(=O)=O | COC1CC(C)OS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCCO1 | 166.198 | 34.8808 | 0.0975 | 4 | 0 | 20 | 52.6 |
CCC1=C(Cl)C(C)=NN1C | CCc1c(Cl)c(C)nn1C | false | CCC1C(C)CC(C)C1C | c1cn[nH]c1 | 158.632 | 42.333 | 1.94432 | 2 | 0 | 21 | 17.82 |
CC(O)S(=O)(=O)OCC=C | C=CCOS(=O)(=O)C(C)O | false | CCCCC(C)(C)C(C)C | 166.198 | 36.7496 | -0.1429 | 4 | 1 | 20 | 63.6 |
|
CN1C=C(Cl)C2=C1C=CS2 | Cn1cc(Cl)c2sccc21 | false | CC1CC(C)C2CCCC12 | c1cc2sccc2[nH]1 | 171.652 | 45.806 | 2.8932 | 2 | 0 | 16 | 4.93 |
CCNCCC1=CC=NS1 | CCNCCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 156.254 | 44.3617 | 1.2951 | 3 | 1 | 22 | 24.92 |
ClC1=CC=NC=C1C1CC1 | Clc1ccncc1C1CC1 | false | CC1CCCCC1C1CC1 | c1cncc(C2CC2)c1 | 153.612 | 41.222 | 2.6124 | 1 | 0 | 18 | 12.89 |
CC1OC1C1=C(N)SC=C1 | CC1OC1c1ccsc1N | false | CC1CCCC1C1CC1C | c1cc(C2CO2)cs1 | 155.222 | 42.0194 | 1.7901 | 3 | 1 | 19 | 38.55 |
CN1C=C(N)C(Cl)=C1C=C | C=Cc1c(Cl)c(N)cn1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 156.616 | 44.9264 | 1.9037 | 2 | 1 | 19 | 30.95 |
NC1=C(Cl)C(=NS1)[N+]([O-])=O | Nc1snc([N+](=O)[O-])c1Cl | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 179.588 | 38.1908 | 1.2869 | 5 | 1 | 12 | 82.05 |
CC1=CSC=C1N=CNN | Cc1cscc1N=CNN | false | CCCCC1CCCC1C | c1ccsc1 | 155.226 | 44.5311 | 1.17962 | 3 | 2 | 19 | 50.41 |
S=C1NC2COC2C2CN12 | S=C1NC2COC2C2CN12 | true | CC1CC2CCC2C2CC12 | S=C1NC2COC2C2CN12 | 156.21 | 39.7557 | -0.6739 | 2 | 1 | 18 | 24.27 |
COC1C2CN2NS1(=O)=O | COC1C2CN2NS1(=O)=O | true | CCC1C2CC2CC1(C)C | O=S1(=O)CC2CN2N1 | 164.186 | 33.3465 | -1.5089 | 4 | 1 | 18 | 58.41 |
COC=NN1C=C(Cl)C=N1 | COC=Nn1cc(Cl)cn1 | false | CCCCC1CCC(C)C1 | c1cn[nH]c1 | 159.576 | 38.136 | 0.9743 | 4 | 0 | 16 | 39.41 |
CCN1C=C(Cl)C(=O)N1N | CCn1cc(Cl)c(=O)n1N | false | CCC1CC(C)C(C)C1C | O=c1cc[nH][nH]1 | 161.592 | 39.5264 | 0.0369 | 4 | 1 | 18 | 52.95 |
CN1C=C(Cl)C(NC=O)=N1 | Cn1cc(Cl)c(NC=O)n1 | false | CCCC1CC(C)CC1C | c1cn[nH]c1 | 159.576 | 37.9047 | 0.6418 | 3 | 1 | 16 | 46.92 |
OCC#CCS(=O)(=O)C=O | O=CS(=O)(=O)CC#CCO | false | CCCCCC(C)(C)CC | 162.166 | 35.3991 | -1.4129 | 4 | 1 | 16 | 71.44 |
|
NC1=CN=NC(=O)C=C1Cl | Nc1cnnc(=O)cc1Cl | false | CC1CCCC(C)C(C)C1 | O=c1ccccnn1 | 157.56 | 37.7244 | 0.0724 | 4 | 1 | 14 | 68.87 |
CNCC(C)C1=NSN=C1 | CNCC(C)c1cnsn1 | false | CCCC(C)C1CCCC1 | c1cnsn1 | 157.242 | 42.2507 | 0.861 | 4 | 1 | 21 | 37.81 |
CC1COC(C)=CS1(=O)=O | CC1=CS(=O)(=O)C(C)CO1 | false | CC1CCC(C)C(C)(C)C1 | O=S1(=O)C=COCC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CC1NC(=S)N(C=N)C=C1 | CC1C=CN(C=N)C(=S)N1 | false | CCC1CCC(C)CC1C | S=C1NC=CCN1 | 155.226 | 44.9584 | 0.68577 | 2 | 2 | 19 | 39.12 |
CC1C2=NSC=C2C1(C)C | CC1c2nscc2C1(C)C | false | CC1C2CCCC2C1(C)C | c1snc2c1CC2 | 153.25 | 43.555 | 2.5378 | 2 | 0 | 21 | 12.89 |
CC=CC1=C(Cl)C=C(O)S1 | CC=Cc1sc(O)cc1Cl | false | CCCC1CC(C)CC1C | c1ccsc1 | 174.652 | 45.7018 | 3.1402 | 2 | 1 | 17 | 20.23 |
OC1=CN2NC=C(Cl)C2=N1 | Oc1cn2[nH]cc(Cl)c2n1 | false | CC1CC2CCC(C)C2C1 | c1cn2[nH]ccc2n1 | 157.56 | 36.2175 | 1.0214 | 3 | 2 | 14 | 53.32 |
O=C1SN(C=C1)N=CC#C | C#CC=Nn1ccc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 152.178 | 41.302 | 0.3769 | 4 | 0 | 14 | 34.36 |
N=C(NC=O)C1=CC=NS1 | N=C(NC=O)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.182 | 38.1424 | 0.21447 | 4 | 2 | 15 | 65.84 |
CCCN1NC(=O)SC1=N | CCCn1[nH]c(=O)sc1=N | false | CCCC1CC(C)CC1C | N=c1[nH][nH]c(=O)s1 | 159.214 | 39.0754 | 0.12737 | 4 | 2 | 19 | 61.64 |
O=CC12CN1S(=O)(=O)CC2 | O=CC12CCS(=O)(=O)N1C2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)CCC2CN21 | 161.182 | 33.9048 | -1.0268 | 3 | 0 | 17 | 54.22 |
O=S1(=O)CCCCC2CC12 | O=S1(=O)CCCCC2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)CCCCC2CC21 | 160.238 | 39.5328 | 0.9736 | 2 | 0 | 22 | 34.14 |
COC1C(C)C2=NSC=C12 | COC1c2csnc2C1C | false | CCC1C(C)C2CCCC12 | c1snc2c1CC2 | 155.222 | 40.279 | 1.9477 | 3 | 0 | 19 | 22.12 |
CCOCCCS(O)(=O)=O | CCOCCCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 168.214 | 37.5256 | 0.3008 | 3 | 1 | 22 | 63.6 |
|
OCC(CC#C)S(O)(=O)=O | C#CCC(CO)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 164.182 | 35.8724 | -0.7416 | 3 | 2 | 18 | 74.6 |
|
NCC1=C(SN=C1N)C=C | C=Cc1snc(N)c1CN | false | CCC1CCC(C)C1CC | c1cnsc1 | 155.226 | 44.5088 | 0.827 | 4 | 2 | 19 | 64.93 |
COCC#CCS(O)(=O)=O | COCC#CCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 164.182 | 36.0676 | -0.476 | 3 | 1 | 18 | 63.6 |
|
ON=C1NCC2=C1C=NS2 | ON=C1NCc2sncc21 | false | CCC1CCC2CCCC12 | N=C1NCc2sncc21 | 155.182 | 37.2772 | 0.3821 | 4 | 2 | 15 | 57.51 |
CCNCS(=O)(=O)C1CC1 | CCNCS(=O)(=O)C1CC1 | true | CCCCC(C)(C)C1CC1 | C1CC1 | 163.242 | 40.4855 | 0.1306 | 3 | 1 | 23 | 46.17 |
NC=NC1CC1S(O)(=O)=O | NC=NC1CC1S(=O)(=O)O | false | CCCC1CC1C(C)(C)C | C1CC1 | 164.186 | 36.421 | -0.9979 | 3 | 2 | 18 | 92.75 |
CCC(NC)S(=O)(=O)C=C | C=CS(=O)(=O)C(CC)NC | false | CCC(CC)C(C)(C)CC | 163.242 | 42.2555 | 0.5002 | 3 | 1 | 23 | 46.17 |
|
OC1=CSC2=C1C(=C)CC2 | C=C1CCc2scc(O)c21 | false | CC1CCC2CCC(C)C12 | C=C1CCc2sccc21 | 152.218 | 43.3388 | 2.4131 | 2 | 1 | 18 | 20.23 |
CNC1=C(Cl)C(CO)=CN1 | CNc1[nH]cc(CO)c1Cl | false | CCC1CCC(CC)C1C | c1cc[nH]c1 | 160.604 | 41.2722 | 1.2021 | 2 | 3 | 19 | 48.05 |
CCNN(C=C)C(=S)NO | C=CN(NCC)C(=S)NO | false | CCCC(CC)C(C)CC | 161.23 | 43.2329 | 0.2201 | 3 | 3 | 21 | 47.53 |
|
NC(=O)C1=CS(=O)(=O)N=C1 | NC(=O)C1=CS(=O)(=O)N=C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)C=CC=N1 | 160.154 | 34.6892 | -1.2302 | 3 | 1 | 14 | 89.59 |
CCC#CC1CCS1(=O)=O | CCC#CC1CCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCC1 | 158.222 | 40.2588 | 0.5869 | 2 | 0 | 20 | 34.14 |
CCN1C=CC2=C1C=NS2 | CCn1ccc2sncc21 | false | CCC1CCC2CCCC12 | c1cc2sncc2[nH]1 | 152.222 | 43.284 | 2.1177 | 3 | 0 | 18 | 17.82 |
CC=CC(=O)C1=CN=NS1 | CC=CC(=O)c1cnns1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 154.194 | 39.0535 | 1.2969 | 4 | 0 | 16 | 42.85 |
O=CC1=C(SC=C1)C1CC1 | O=Cc1ccsc1C1CC1 | false | CCC1CCCC1C1CC1 | c1csc(C2CC2)c1 | 152.218 | 41.6815 | 2.438 | 2 | 0 | 18 | 17.07 |
O=S1(=O)C2CCNCC1N2 | O=S1(=O)C2CCNCC1N2 | true | CC1(C)C2CCCCC1C2 | O=S1(=O)C2CCNCC1N2 | 162.214 | 37.1182 | -1.3501 | 4 | 2 | 20 | 58.2 |
CNC(=S)N(C)C(=C)C=O | C=C(C=O)N(C)C(=S)NC | false | CCC(C)C(C)C(C)CC | 158.226 | 44.6247 | 0.1351 | 2 | 1 | 20 | 32.34 |
|
C=CC1=C(NC=N)C=CS1 | C=Cc1sccc1NC=N | false | CCCC1CCCC1CC | c1ccsc1 | 152.222 | 46.8164 | 2.41007 | 2 | 2 | 18 | 35.88 |
CC1=NN=NC=C(Cl)C1=O | Cc1nnncc(Cl)c1=O | false | CC1CCCCC(C)C1C | O=c1ccnnnc1 | 157.56 | 35.844 | 0.19362 | 4 | 0 | 14 | 55.74 |
COCC1=C(N)SC=C1O | COCc1c(O)csc1N | false | CCCC1C(C)CCC1C | c1ccsc1 | 159.21 | 41.1092 | 1.1823 | 4 | 2 | 19 | 55.48 |
CC1=NC(CO)=C(S1)C=O | Cc1nc(CO)c(C=O)s1 | false | CCC1CC(C)CC1CC | c1cscn1 | 157.194 | 38.1613 | 0.75632 | 4 | 1 | 17 | 50.19 |
CC(=O)NN=C1SNC=C1 | CC(=O)NN=c1cc[nH]s1 | false | CC(C)CCC1CCCC1 | N=c1cc[nH]s1 | 157.198 | 38.0494 | 0.028 | 3 | 2 | 17 | 57.25 |
NCC1=CN2C=NSC2=C1 | NCc1cc2sncn2c1 | false | CCC1CC2CCCC2C1 | c1cc2sncn2c1 | 153.21 | 40.9604 | 0.8545 | 4 | 1 | 17 | 43.32 |
NC(=S)N1N=CC2OCC12 | NC(=S)N1N=CC2OCC21 | false | CC(C)C1CCC2CCC21 | C1=NNC2COC12 | 157.198 | 40.6444 | -0.7012 | 3 | 1 | 17 | 50.85 |
COS(=O)(=O)C(C)C(C)O | COS(=O)(=O)C(C)C(C)O | true | CCC(C)(C)C(C)C(C)C | 168.214 | 37.0716 | -0.2681 | 4 | 1 | 22 | 63.6 |
|
NC(COC=C)S(N)(=O)=O | C=COCC(N)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 166.202 | 37.2316 | -1.2802 | 4 | 2 | 20 | 95.41 |
|
CCNS(=O)(=O)OCCN | CCNS(=O)(=O)OCCN | true | CCCCC(C)(C)CCC | 168.218 | 37.6029 | -1.184 | 4 | 2 | 22 | 81.42 |
|
CC1CN1C1=C(N)SC=N1 | CC1CN1c1ncsc1N | false | CC1CCCC1C1CC1C | c1nc(N2CC2)cs1 | 155.226 | 43.3344 | 0.9338 | 4 | 1 | 19 | 41.92 |
CN1C=C(Cl)C=C1C=NO | Cn1cc(Cl)cc1C=NO | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 158.588 | 39.8035 | 1.4866 | 3 | 1 | 17 | 37.52 |
C=C(CC#C)C1=CN=CS1 | C#CCC(=C)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 149.218 | 44.598 | 2.1796 | 2 | 0 | 17 | 12.89 |
CC1=C(N)C(C=O)=C(C)S1 | Cc1sc(C)c(C=O)c1N | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 155.222 | 43.5929 | 1.75964 | 3 | 1 | 19 | 43.09 |
NCC1CCN(O)C(=S)N1 | NCC1CCN(O)C(=S)N1 | true | CCC1CCC(C)C(C)C1 | S=C1NCCCN1 | 161.23 | 41.6856 | -0.7169 | 3 | 3 | 21 | 61.52 |
CC(CC#C)S(=O)(=O)NO | C#CCC(C)S(=O)(=O)NO | false | CCCC(C)C(C)(C)CC | 163.198 | 36.754 | -0.2932 | 3 | 2 | 19 | 66.4 |
|
CC(C)=CC1=CNC(=O)S1 | CC(C)=Cc1c[nH]c(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ccs1 | 155.222 | 44.2647 | 1.8596 | 2 | 1 | 19 | 32.86 |
NC(CCO)C1=CSN=N1 | NC(CCO)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 159.214 | 38.5402 | -0.0797 | 5 | 2 | 19 | 72.03 |
CC(NS(C)(=O)=O)=NC=N | CC(=NC=N)NS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 163.202 | 39.8722 | -0.43893 | 3 | 2 | 19 | 82.38 |
|
CN1CC(=C)NS(=O)(=O)C1 | C=C1CN(C)CS(=O)(=O)N1 | false | CC1CC(C)CC(C)(C)C1 | C=C1CNCS(=O)(=O)N1 | 162.214 | 38.6925 | -0.6776 | 3 | 1 | 20 | 49.41 |
CNC(=S)N1C=CCC=C1 | CNC(=S)N1C=CCC=C1 | true | CCC(C)C1CCCCC1 | C1=CNC=CC1 | 154.238 | 46.3937 | 1.2238 | 1 | 1 | 20 | 15.27 |
CNC(=S)NC=CCC#C | C#CCC=CNC(=S)NC | false | CCCCCCC(C)CC | 154.238 | 47.3834 | 0.6173 | 1 | 2 | 20 | 24.06 |
|
COC1=CNC(=S)NC1C | COC1=CNC(=S)NC1C | true | CCC1CCC(C)CC1C | S=C1NC=CCN1 | 158.226 | 43.4234 | 0.3404 | 2 | 2 | 20 | 33.29 |
OS(=O)(=O)C1CNCC1=C | C=C1CNCC1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | C=C1CCNC1 | 163.198 | 37.3463 | -0.5978 | 3 | 2 | 19 | 66.4 |
CC#CC1=C(SN=C1)C#N | CC#Cc1cnsc1C#N | false | CCCC1CCCC1CC | c1cnsc1 | 148.19 | 39.381 | 1.38618 | 3 | 0 | 14 | 36.68 |
CC1(C)NN=CCS1(=O)=O | CC1(C)NN=CCS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CC=NNC1 | 162.214 | 39.4935 | -0.2737 | 4 | 1 | 20 | 58.53 |
O=CCC1=NSC(C=O)=C1 | O=CCc1cc(C=O)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 155.178 | 37.2695 | 0.697 | 4 | 0 | 15 | 47.03 |
CCC(C)C1=C(O)C=NS1 | CCC(C)c1sncc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.238 | 42.4848 | 2.3622 | 3 | 1 | 21 | 33.12 |
COCC1=CNS(=O)(=O)C1 | COCC1=CNS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CN1 | 163.198 | 36.8815 | -0.5503 | 3 | 1 | 19 | 55.4 |
CC1=C(CC=C)SC(O)=C1 | C=CCc1sc(O)cc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 154.234 | 44.6218 | 2.49062 | 2 | 1 | 20 | 20.23 |
CC1CCC(O)S(=O)(=O)O1 | CC1CCC(O)S(=O)(=O)O1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCCCO1 | 166.198 | 34.7076 | -0.1665 | 4 | 1 | 20 | 63.6 |
NC=C1CC(=O)CS1(=O)=O | NC=C1CC(=O)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | C=C1CC(=O)CS1(=O)=O | 161.182 | 35.6812 | -0.8259 | 4 | 1 | 17 | 77.23 |
OC1CC2=C(C=NS2)C1O | OC1Cc2sncc2C1O | false | CC1CC2CCCC2C1C | c1nsc2c1CCC2 | 157.194 | 36.7846 | 0.0935 | 4 | 2 | 17 | 53.35 |
CC1CON(C=C)S1(=O)=O | C=CN1OCC(C)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CCON1 | 163.198 | 36.3698 | 0.0954 | 3 | 0 | 19 | 46.61 |
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