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=CC(Cl)=C1OC=C | C=COc1c(Cl)ccn1C | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 157.6 | 41.248 | 2.2008 | 2 | 0 | 18 | 14.16 |
CC1=C(OC=C)C(C)=NS1 | C=COc1c(C)nsc1C | false | CCCC1C(C)CCC1C | c1cnsc1 | 155.222 | 42.413 | 2.28224 | 3 | 0 | 19 | 22.12 |
CON(C)C(=S)NC=NC | CN=CNC(=S)N(C)OC | false | CCCCC(C)C(C)CC | 161.23 | 44.9217 | 0.0122 | 3 | 1 | 21 | 36.86 |
|
CN=C1NC(=S)N(O)C1=C | C=C1C(=NC)NC(=S)N1O | false | CCC1CC(C)C(C)C1C | C=C1NC(=S)NC1=N | 157.198 | 41.8582 | 0.1077 | 3 | 2 | 17 | 47.86 |
CC(=C)C1=CSC(C)=C1N | C=C(C)c1csc(C)c1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 153.25 | 48.1764 | 2.67182 | 2 | 1 | 21 | 26.02 |
CCS(=O)(=O)C=C(C)C#N | CCS(=O)(=O)C=C(C)C#N | true | CCC(C)CC(C)(C)CC | 159.21 | 38.8308 | 0.84848 | 3 | 0 | 19 | 57.93 |
|
OC1C2N=C3N=CSN3C12 | OC1C2N=C3N=CSN3C12 | true | CC1C2CC3CCCC3C12 | C1=NC2=NC3CC3N2S1 | 155.182 | 38.9398 | -0.5402 | 5 | 1 | 15 | 48.19 |
CC1C2C3CC3NC(=S)N12 | CC1C2C3CC3NC(=S)N12 | true | CC1CC2CC2C2C(C)C12 | S=C1NC2CC2C2CN12 | 154.238 | 42.7177 | 0.3357 | 1 | 1 | 20 | 15.04 |
CC1(CC2=NSC=C12)C#N | CC1(C#N)Cc2nscc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CC2 | 150.206 | 38.783 | 1.48048 | 3 | 0 | 16 | 36.68 |
CC1CC1OC1=CN=CS1 | CC1CC1Oc1cncs1 | false | CC1CC1CC1CCCC1 | c1ncc(OC2CC2)s1 | 155.222 | 40.311 | 1.9303 | 3 | 0 | 19 | 22.12 |
CCCC1=NOC(C)=C1Cl | CCCc1noc(C)c1Cl | false | CCCC1CCC(C)C1C | c1cnoc1 | 159.616 | 40.245 | 2.58892 | 2 | 0 | 20 | 26.03 |
CC1(C)CNNC(=S)NO1 | CC1(C)CNNC(=S)NO1 | true | CC1CCCC(C)(C)CC1 | S=C1NNCCON1 | 161.23 | 42.0361 | -0.3211 | 3 | 3 | 21 | 45.32 |
CC1=C(NNC=O)SC=C1 | Cc1ccsc1NNC=O | false | CCCCC1CCCC1C | c1ccsc1 | 156.21 | 41.8784 | 1.12942 | 3 | 2 | 18 | 41.13 |
O=S1(=O)CC(=NO1)N1CC1 | O=S1(=O)CC(N2CC2)=NO1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CC(N2CC2)=NO1 | 162.17 | 33.8798 | -1.0245 | 5 | 0 | 16 | 58.74 |
OC1=C(CCC#N)C=CS1 | N#CCCc1ccsc1O | false | CCCCC1CCCC1C | c1ccsc1 | 153.206 | 39.9178 | 1.90988 | 3 | 1 | 17 | 44.02 |
O=S1(=O)OC2C=CC1C=C2 | O=S1(=O)OC2C=CC1C=C2 | true | CC1(C)CC2CCC1CC2 | O=S1(=O)OC2C=CC1C=C2 | 158.178 | 35.8608 | 0.2096 | 3 | 0 | 16 | 43.37 |
CS(=O)(=O)CC1CC(=O)C1 | CS(=O)(=O)CC1CC(=O)C1 | true | CC1CC(CC(C)(C)C)C1 | O=C1CCC1 | 162.21 | 37.4418 | 0.0101 | 3 | 0 | 20 | 51.21 |
NNC(=N)C1=C(O)SC=C1 | N=C(NN)c1ccsc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.198 | 40.1356 | 0.24237 | 4 | 4 | 17 | 82.13 |
CN(C=CC(N)=O)C(N)=S | CN(C=CC(N)=O)C(N)=S | true | CC(C)CCC(C)C(C)C | 159.214 | 42.8828 | -0.8392 | 2 | 2 | 19 | 72.35 |
|
CC(N)C(N)C1=CC=NS1 | CC(N)C(N)c1ccns1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 157.242 | 42.6918 | 0.4901 | 4 | 2 | 21 | 64.93 |
NCC(=NO)C1=CN=CS1 | NCC(=NO)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 157.198 | 39.4919 | 0.2801 | 5 | 2 | 17 | 71.5 |
OC1=CC=C(Cl)C=NC1=O | O=c1ncc(Cl)ccc1O | false | CC1CCC(C)C(C)CC1 | O=c1cccccn1 | 157.556 | 37.1818 | 0.8008 | 3 | 1 | 14 | 50.19 |
CC1=CN=CC2=C1SN=N2 | Cc1cncc2nnsc12 | false | CC1CCCC2CCCC12 | c1cc2snnc2cn1 | 151.194 | 39.947 | 1.39472 | 4 | 0 | 15 | 38.67 |
CC(C)C1=C(Cl)C(=O)SN1 | CC(C)c1[nH]sc(=O)c1Cl | false | CC(C)C1CCC(C)C1C | O=c1cc[nH]s1 | 177.656 | 44.0387 | 2.2132 | 2 | 1 | 18 | 32.86 |
CCN(C)NC(=S)NOC | CCN(C)NC(=S)NOC | true | CCCC(C)CC(C)CC | 163.246 | 44.1824 | -0.1214 | 3 | 2 | 23 | 36.53 |
|
O=S1(=O)C2CC3C2CCC13 | O=S1(=O)C2CCC3C2CC31 | false | CC1(C)C2CCC3C2CC31 | O=S1(=O)C2CCC3C2CC31 | 158.222 | 37.3268 | 0.5819 | 2 | 0 | 20 | 34.14 |
OC1C=CS(=O)(=O)C2OC12 | O=S1(=O)C=CC(O)C2OC21 | false | CC1CCC(C)(C)C2CC12 | O=S1(=O)C=CCC2OC21 | 162.166 | 32.7276 | -0.9857 | 4 | 1 | 16 | 66.9 |
CC1C2CNS(=O)(=O)CC12 | CC1C2CNS(=O)(=O)CC12 | true | CC1C2CCC(C)(C)CC12 | O=S1(=O)CC2CC2CN1 | 161.226 | 37.9335 | -0.1985 | 2 | 1 | 21 | 46.17 |
NC(=S)NCC(CO)C#C | C#CC(CO)CNC(N)=S | false | CCC(CC)CCC(C)C | 158.226 | 44.1969 | -0.9387 | 2 | 3 | 20 | 58.28 |
|
N1C=CC2=C(C=CS2)C=N1 | C1=Cc2sccc2C=NN1 | false | C1CCC2CCCC2CC1 | C1=Cc2sccc2C=NN1 | 150.206 | 44.0827 | 1.6559 | 3 | 1 | 16 | 24.39 |
CC1(C)CONS(=O)(=O)N1 | CC1(C)CONS(=O)(=O)N1 | true | CC1(C)CCCC(C)(C)C1 | O=S1(=O)NCCON1 | 166.202 | 35.2222 | -0.8658 | 3 | 2 | 20 | 67.43 |
C1CN2CC1C1=C2SC=N1 | c1nc2c(s1)N1CCC2C1 | false | C1CC2C3CCC(C3)C2C1 | c1nc2c(s1)N1CCC2C1 | 152.222 | 41.685 | 1.4504 | 3 | 0 | 18 | 16.13 |
C=NN1C(=C)CCS1(=O)=O | C=NN1C(=C)CCS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1CCS(=O)(=O)N1 | 160.198 | 38.9318 | 0.1512 | 3 | 0 | 18 | 49.74 |
CC1C2CCC1NC(=S)N2 | CC1C2CCC1NC(=S)N2 | true | CC1CC2CCC(C1)C2C | S=C1NC2CCC(C2)N1 | 156.254 | 44.8434 | 0.6312 | 1 | 2 | 22 | 24.06 |
CN1CC11COS(=O)(=O)C1 | CN1CC12COS(=O)(=O)C2 | false | CC1CC12CCC(C)(C)C2 | O=S1(=O)CC2(CN2)CO1 | 163.198 | 35.0998 | -0.9694 | 4 | 0 | 19 | 46.38 |
CCC1OC1CS(N)(=O)=O | CCC1OC1CS(N)(=O)=O | true | CCC1CC1CC(C)(C)C | C1CO1 | 165.214 | 36.9262 | -0.5477 | 3 | 1 | 21 | 72.69 |
CC1OCCC2=C1N=NS2 | CC1OCCc2snnc21 | false | CC1CCCC2CCCC12 | C1Cc2snnc2CO1 | 156.21 | 37.98 | 1.1718 | 4 | 0 | 18 | 35.01 |
NS(=O)(=O)NC=COC=C | C=COC=CNS(N)(=O)=O | false | CCCCCCC(C)(C)C | 164.186 | 36.6649 | -0.5892 | 3 | 2 | 18 | 81.42 |
|
CC1(O)CS(=O)(=O)CC1=O | CC1(O)CS(=O)(=O)CC1=O | true | CC1CC(C)(C)CC1(C)C | O=C1CCS(=O)(=O)C1 | 164.182 | 34.2846 | -1.2651 | 4 | 1 | 18 | 71.44 |
CN(CC1=CC=NS1)C=O | CN(C=O)Cc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 156.21 | 39.645 | 0.7313 | 3 | 0 | 18 | 33.2 |
OC1CC2=C(SC=N2)C1O | OC1Cc2ncsc2C1O | false | CC1CC2CCCC2C1C | c1nc2c(s1)CCC2 | 157.194 | 36.7846 | 0.0935 | 4 | 2 | 17 | 53.35 |
O=CC1=CS(=O)(=O)CCO1 | O=CC1=CS(=O)(=O)CCO1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=COCC1 | 162.166 | 33.8858 | -0.5283 | 4 | 0 | 16 | 60.44 |
CC(=C)N1C=C(N)SC1=N | C=C(C)n1cc(N)sc1=N | false | CC1CC(C)C(C(C)C)C1 | N=c1[nH]ccs1 | 155.226 | 43.5801 | 1.10187 | 4 | 2 | 19 | 54.8 |
C=C1C=CNC(=S)N1C=O | C=C1C=CNC(=S)N1C=O | true | CCC1C(C)CCCC1C | C=C1C=CNC(=S)N1 | 154.194 | 41.9167 | 0.3603 | 2 | 1 | 16 | 32.34 |
CC1=NC2=NSN=C2C=C1 | Cc1ccc2nsnc2n1 | false | CC1CCC2CCCC2C1 | c1cnc2nsnc2c1 | 151.194 | 39.947 | 1.39472 | 4 | 0 | 15 | 38.67 |
O=S1(=O)CCC2NC12C#C | C#CC12NC1CCS2(=O)=O | false | CCC12CC1CCC2(C)C | O=S1(=O)CCC2NC21 | 157.194 | 36.8915 | -0.8938 | 3 | 1 | 17 | 56.08 |
NC1=CN2N=CSC2=C1Cl | Nc1cn2ncsc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2scnn2c1 | 173.628 | 42.4914 | 1.6314 | 4 | 1 | 14 | 43.32 |
CC(=O)CC1=CSN=C1N | CC(=O)Cc1csnc1N | false | CC(C)CC1CCCC1C | c1cnsc1 | 156.21 | 40.9114 | 0.8568 | 4 | 1 | 18 | 55.98 |
CCC1CNC(=O)S1(=O)=O | CCC1CNC(=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=C1NCCS1(=O)=O | 163.198 | 36.3975 | -0.097 | 3 | 1 | 19 | 63.24 |
CC1(CCC1)C1=NN=NS1 | CC1(c2nnns2)CCC1 | false | CC1(C2CCCC2)CCC1 | C1CC(c2nnns2)C1 | 155.226 | 38.907 | 1.3747 | 4 | 0 | 19 | 38.67 |
OCS(=O)(=O)C1CCCC1 | O=S(=O)(CO)C1CCCC1 | false | CCC(C)(C)C1CCCC1 | C1CCCC1 | 164.226 | 38.2616 | 0.2936 | 3 | 1 | 22 | 54.37 |
CC=CN=CNS(N)(=O)=O | CC=CN=CNS(N)(=O)=O | true | CCCCCCC(C)(C)C | 163.202 | 39.5489 | -0.6586 | 3 | 2 | 19 | 84.55 |
|
COCC1CC1NC(N)=S | COCC1CC1NC(N)=S | true | CCCC1CC1CC(C)C | C1CC1 | 160.242 | 43.6921 | -0.1455 | 2 | 2 | 22 | 47.28 |
CCC(C)N(C)C(=S)NO | CCC(C)N(C)C(=S)NO | true | CCC(C)C(C)C(C)CC | 162.258 | 45.0362 | 0.9804 | 2 | 2 | 24 | 35.5 |
|
CN(C)C1=NC(C)=C(O)S1 | Cc1nc(N(C)C)sc1O | false | CC(C)C1CC(C)C(C)C1 | c1cscn1 | 158.226 | 42.8428 | 1.22312 | 4 | 1 | 20 | 36.36 |
CN1C=NSC1=NCC#N | Cn1cnsc1=NCC#N | false | CCCCC1CCCC1C | N=c1[nH]cns1 | 154.198 | 37.128 | -0.09412 | 5 | 0 | 16 | 53.97 |
ClC1=C(CC2CC2)SC=C1 | Clc1ccsc1CC1CC1 | false | CC1CCCC1CC1CC1 | c1csc(CC2CC2)c1 | 172.68 | 45.757 | 3.354 | 1 | 0 | 19 | 0 |
CC1=CC(C=C)=CS1(=O)=O | C=CC1=CS(=O)(=O)C(C)=C1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=CC=C1 | 156.206 | 40.9568 | 1.3885 | 2 | 0 | 18 | 34.14 |
CC#CS(=O)(=O)C=CC#C | C#CC=CS(=O)(=O)C#CC | false | CCCCC(C)(C)CCC | 154.19 | 40.3428 | 0.5289 | 2 | 0 | 16 | 34.14 |
|
CN1C=C(Cl)C=C1NN=C | C=NNc1cc(Cl)cn1C | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 157.604 | 43.5947 | 1.706 | 3 | 1 | 18 | 29.32 |
NC(=S)N1CC(CO)N=C1 | NC(=S)N1C=NC(CO)C1 | false | CCC1CCC(C(C)C)C1 | C1=NCCN1 | 159.214 | 42.8572 | -1.0652 | 3 | 2 | 19 | 61.85 |
NCC1=C2CC(N)C2=NS1 | NCc1snc2c1CC2N | false | CCC1CCC2C(C)CC12 | c1snc2c1CC2 | 155.226 | 40.6378 | 0.1577 | 4 | 2 | 19 | 64.93 |
NC1=NSC(=N1)C(=C)C#N | C=C(C#N)c1nc(N)ns1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 152.182 | 38.9684 | 0.65708 | 5 | 1 | 14 | 75.59 |
CC1(CC1)C1=CC=C(N)S1 | CC1(c2ccc(N)s2)CC1 | false | CC1CCC(C2(C)CC2)C1 | c1csc(C2CC2)c1 | 153.25 | 45.3174 | 2.3818 | 2 | 1 | 21 | 26.02 |
NC1=C(O)SC=C1CC=C | C=CCc1csc(O)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 155.222 | 44.2972 | 1.7644 | 3 | 2 | 19 | 46.25 |
NCC=CS(=O)(=O)NN=C | C=NNS(=O)(=O)C=CCN | false | CCCCC(C)(C)CCC | 163.202 | 39.7989 | -1.0062 | 4 | 2 | 19 | 84.55 |
|
CNC1=NSC(C)=C1C=C | C=Cc1c(NC)nsc1C | false | CCC1CCC(C)C1CC | c1cnsc1 | 154.238 | 46.4887 | 2.13622 | 3 | 1 | 20 | 24.92 |
CCC(=C)C1=CC(N)=NS1 | C=C(CC)c1cc(N)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 154.238 | 45.8514 | 2.1485 | 3 | 1 | 20 | 38.91 |
CCC1=CC(Cl)=C(N1)C=C | C=Cc1[nH]c(CC)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 155.628 | 45.2717 | 2.8735 | 0 | 1 | 20 | 15.79 |
CC(=O)CCS(=O)(=O)CO | CC(=O)CCS(=O)(=O)CO | true | CCC(C)(C)CCC(C)C | 166.198 | 36.1706 | -0.6699 | 4 | 1 | 20 | 71.44 |
|
CCC=CS(=O)(=O)N(C)C | CCC=CS(=O)(=O)N(C)C | true | CCCCC(C)(C)C(C)C | 163.242 | 42.0378 | 0.8015 | 2 | 0 | 23 | 37.38 |
|
N=CNC1=C(SN=C1)C=O | N=CNc1cnsc1C=O | false | CCCC1CCCC1CC | c1cnsc1 | 155.182 | 39.9079 | 0.97457 | 4 | 2 | 15 | 65.84 |
CS(=O)(=O)NC1=COCC1 | CS(=O)(=O)NC1=COCC1 | true | CC(C)(C)CC1CCCC1 | C1=COCC1 | 163.198 | 36.6315 | -0.2027 | 3 | 1 | 19 | 55.4 |
CN1C=C2SC=C(Cl)C2=C1 | Cn1cc2scc(Cl)c2c1 | false | CC1CC2CCC(C)C2C1 | c1cc2c[nH]cc2s1 | 171.652 | 45.806 | 2.8932 | 2 | 0 | 16 | 4.93 |
CCC1=C(N=CS1)C(C)=O | CCc1scnc1C(C)=O | false | CCC1CCCC1C(C)C | c1cscn1 | 155.222 | 41.4965 | 1.9081 | 3 | 0 | 19 | 29.96 |
CC(=C)OC1=CSN=C1N | C=C(C)Oc1csnc1N | false | CC(C)CC1CCCC1C | c1cnsc1 | 156.21 | 41.9684 | 1.6377 | 4 | 1 | 18 | 48.14 |
CC(C1CCO1)S(C)(=O)=O | CC(C1CCO1)S(C)(=O)=O | true | CC(C1CCC1)C(C)(C)C | C1COC1 | 164.226 | 38.6628 | 0.2084 | 3 | 0 | 22 | 43.37 |
COC1=C(C#C)C(C)=CS1 | C#Cc1c(C)csc1OC | false | CCC1CCC(C)C1CC | c1ccsc1 | 152.218 | 43.543 | 2.04642 | 2 | 0 | 18 | 9.23 |
CN(N=CC(C)=C)C(N)=S | C=C(C)C=NN(C)C(N)=S | false | CC(C)CCC(C)C(C)C | 157.242 | 47.8544 | 0.7237 | 2 | 1 | 21 | 41.62 |
|
CC1=CC(NCC=O)=CS1 | Cc1cc(NCC=O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.222 | 43.6097 | 1.66732 | 3 | 1 | 19 | 29.1 |
ClC1=C(ON=CC1=O)C=C | C=Cc1oncc(=O)c1Cl | false | CCC1CCCC(C)C1C | O=c1cconc1 | 157.556 | 37.874 | 1.3312 | 3 | 0 | 14 | 43.1 |
CC=CC1=CN(N)SC1=O | CC=Cc1cn(N)sc1=O | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 156.21 | 43.4374 | 0.6567 | 4 | 1 | 18 | 48.02 |
CCC12NC1CCS2(=O)=O | CCC12NC1CCS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)CCC2NC21 | 161.226 | 38.3495 | -0.117 | 3 | 1 | 21 | 56.08 |
CC(C)S(=O)(=O)C(O)CO | CC(C)S(=O)(=O)C(O)CO | true | CCC(C)C(C)(C)C(C)C | 168.214 | 37.1484 | -0.8797 | 4 | 2 | 22 | 74.6 |
|
CC1NC(=S)N(C)C1C=C | C=CC1C(C)NC(=S)N1C | false | CCC1C(C)CC(C)C1C | S=C1NCCN1 | 156.254 | 46.9437 | 0.7494 | 1 | 1 | 22 | 15.27 |
ClC1=C(NC(=N)N=C1)C#C | C#Cc1[nH]c(=N)ncc1Cl | false | CCC1CC(C)CCC1C | N=c1nccc[nH]1 | 153.572 | 37.3874 | 0.52387 | 2 | 2 | 14 | 52.53 |
ClC1=CN2C=NC=C2N=C1 | Clc1cnc2cncn2c1 | false | CC1CCC2CCCC2C1 | c1cnc2cncn2c1 | 153.572 | 37.997 | 1.3827 | 3 | 0 | 14 | 30.19 |
CCC1=NN=C(CC#N)S1 | CCc1nnc(CC#N)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 153.21 | 38.604 | 1.16658 | 4 | 0 | 17 | 49.57 |
NC(=S)N1CC2OCCC12 | NC(=S)N1CC2OCCC21 | false | CC(C)C1CC2CCCC21 | C1CC2NCC2O1 | 158.226 | 41.6364 | -0.2969 | 2 | 1 | 20 | 38.49 |
CCS(=O)(=O)OCCC#N | CCS(=O)(=O)OCCC#N | true | CCCCCC(C)(C)CC | 163.198 | 35.6428 | 0.26638 | 4 | 0 | 19 | 67.16 |
|
CC1=NOC(C2CN2)=C1Cl | Cc1noc(C2CN2)c1Cl | false | CC1CCC(C2CC2)C1C | c1cc(C2CN2)on1 | 158.588 | 36.9937 | 1.28072 | 3 | 1 | 17 | 47.97 |
OC1=C(O)C=C(CC#C)S1 | C#CCc1cc(O)c(O)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 154.19 | 40.1856 | 1.335 | 3 | 2 | 16 | 40.46 |
NCC(N)CC1=NSC=C1 | NCC(N)Cc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.242 | 42.8478 | -0.0284 | 4 | 2 | 21 | 64.93 |
NC1=CC2=C(OC=C2O)S1 | Nc1cc2c(O)coc2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2o1 | 155.178 | 40.1682 | 1.7821 | 4 | 2 | 15 | 59.39 |
CNCC1=CS(=O)(=O)N=C1 | CNCC1=CS(=O)(=O)N=C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CC=N1 | 160.198 | 39.4215 | -0.4961 | 3 | 1 | 18 | 58.53 |
ON=CCCS(=O)(=O)C=C | C=CS(=O)(=O)CCC=NO | false | CCCCCC(C)(C)CC | 163.198 | 38.8793 | 0.3948 | 4 | 1 | 19 | 66.73 |
|
CC=CC(=C)C1=CC=NS1 | C=C(C=CC)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
C=CC=CC1=COC(=O)S1 | C=CC=Cc1coc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1occs1 | 154.19 | 42.086 | 1.9005 | 3 | 0 | 16 | 30.21 |
CC1=CSC(N)=C1C(O)=O | Cc1csc(N)c1C(=O)O | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 157.194 | 40.4277 | 1.33692 | 3 | 2 | 17 | 63.32 |
CC1(C)COS(=O)(=O)C1=O | CC1(C)COS(=O)(=O)C1=O | true | CC1C(C)(C)CCC1(C)C | O=C1CCOS1(=O)=O | 164.182 | 33.6598 | -0.1008 | 4 | 0 | 18 | 60.44 |
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