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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1=CC=C(CON=C)S1 | C=NOCc1ccc(O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.194 | 40.3218 | 1.5859 | 4 | 1 | 17 | 41.82 |
N=CN1SC(=CC1=O)C#C | C#Cc1cc(=O)n(C=N)s1 | false | CCC1CC(C)C(CC)C1 | O=c1ccs[nH]1 | 152.178 | 40.6957 | 0.34627 | 4 | 1 | 14 | 45.85 |
CC1NCS(=O)(=O)C=C1N | CC1NCS(=O)(=O)C=C1N | true | CC1CCC(C)(C)CC1C | O=S1(=O)C=CCNC1 | 162.214 | 38.6549 | -0.8495 | 4 | 2 | 20 | 72.19 |
C=CC=NN=C1NC=CS1 | C=CC=NN=c1[nH]ccs1 | false | CCCCCC1CCCC1 | N=c1[nH]ccs1 | 153.21 | 42.9217 | 1.1487 | 3 | 1 | 17 | 40.51 |
CC1=CSC=C1ONC=O | Cc1cscc1ONC=O | false | CCCCC1CCCC1C | c1ccsc1 | 157.194 | 38.8837 | 1.09632 | 3 | 1 | 17 | 38.33 |
CCC(ON=C)S(N)(=O)=O | C=NOC(CC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 166.202 | 37.8202 | -0.3568 | 4 | 1 | 20 | 81.75 |
|
CC(C)(O)C1=CSC(=N)N1 | CC(C)(O)c1csc(=N)[nH]1 | false | CC1CCC(C(C)(C)C)C1 | N=c1[nH]ccs1 | 158.226 | 39.7692 | 0.78307 | 3 | 3 | 20 | 59.87 |
COC1=CCNNS1(=O)=O | COC1=CCNNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=CCNN1 | 164.186 | 35.1502 | -1.0882 | 4 | 2 | 18 | 67.43 |
CCC(NN=C)S(N)(=O)=O | C=NNC(CC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 165.218 | 39.8709 | -0.7838 | 4 | 2 | 21 | 84.55 |
|
CS(=O)(=O)CC#CCC=O | CS(=O)(=O)CC#CCC=O | true | CCCCCCC(C)(C)C | 160.194 | 38.1678 | -0.3766 | 3 | 0 | 18 | 51.21 |
|
CCC(CC)C1=NN=NS1 | CCC(CC)c1nnns1 | false | CCC(CC)C1CCCC1 | c1nnns1 | 157.242 | 41.027 | 1.8367 | 4 | 0 | 21 | 38.67 |
CC1=C(NSC1=N)C(N)=O | Cc1c(C(N)=O)[nH]sc1=N | false | CC(C)C1CCC(C)C1C | N=c1cc[nH]s1 | 157.198 | 37.7793 | -0.03701 | 3 | 3 | 17 | 82.73 |
CC1=C(O)SC=C1CC#C | C#CCc1csc(O)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 152.218 | 43.2578 | 1.93782 | 2 | 1 | 18 | 20.23 |
O=C1SNC2=C1C1OC1C2 | O=c1s[nH]c2c1C1OC1C2 | false | CC1CCC2CC3CC3C12 | O=c1s[nH]c2c1C1OC1C2 | 155.178 | 36.2577 | 0.4324 | 3 | 1 | 15 | 45.39 |
CC(=C)ON1N=CSC1=N | C=C(C)On1ncsc1=N | false | CC(C)CC1CCCC1C | N=c1[nH]ncs1 | 157.198 | 37.3527 | 0.38627 | 5 | 1 | 17 | 50.9 |
ON1C(=S)NC(=N)C11CC1 | N=C1NC(=S)N(O)C12CC2 | false | CC1CC(C)C2(CC2)C1C | N=C1NC(=S)NC12CC2 | 157.198 | 39.0509 | 0.07557 | 3 | 3 | 17 | 59.35 |
CNC1=CC(Cl)=C(NC)N1 | CNc1cc(Cl)c(NC)[nH]1 | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 159.62 | 44.8961 | 1.7515 | 2 | 3 | 20 | 39.85 |
NC1=C(CNC=N)SC=C1 | N=CNCc1sccc1N | false | CCCCC1CCCC1C | c1ccsc1 | 155.226 | 44.3548 | 1.02697 | 3 | 3 | 19 | 61.9 |
N=C1N2C=CSC2=NC1=O | N=C1C(=O)N=C2SC=CN12 | false | CC1CC2CCCC2C1C | N=C1C(=O)N=C2SC=CN12 | 153.166 | 38.7387 | 0.37987 | 3 | 1 | 13 | 56.52 |
CN1CC2(CO2)CNC1=S | CN1CC2(CNC1=S)CO2 | false | CC1CCC2(CC2)CC1C | S=C1NCC2(CN1)CO2 | 158.226 | 41.9137 | -0.4247 | 2 | 1 | 20 | 27.8 |
O=CNC1=C2CCC2=CS1 | O=CNc1scc2c1CC2 | false | CCCC1CCC2CCC12 | c1scc2c1CC2 | 153.206 | 41.4137 | 1.415 | 2 | 1 | 17 | 29.1 |
O=C1C=NSN1N=CC#C | C#CC=Nn1sncc1=O | false | CCCCC1CCCC1C | O=c1cns[nH]1 | 153.166 | 39.097 | -0.2281 | 5 | 0 | 13 | 47.25 |
CN1C=C(C)C2=C1SC=C2 | Cc1cn(C)c2sccc12 | false | CC1CC(C)C2CCCC12 | c1cc2ccsc2[nH]1 | 151.234 | 45.533 | 2.54822 | 2 | 0 | 19 | 4.93 |
C=C(C#C)S(=O)(=O)NC=O | C#CC(=C)S(=O)(=O)NC=O | false | CCCC(C)(C)C(C)CC | 159.166 | 36.0925 | -0.7909 | 3 | 1 | 15 | 63.24 |
|
CNC(NC(N)=S)=CC=O | CNC(=CC=O)NC(N)=S | false | CCCC(CC)CC(C)C | 159.214 | 43.1278 | -0.9207 | 3 | 3 | 19 | 67.15 |
|
CS(=O)(=O)C1=CC(O)=CO1 | CS(=O)(=O)c1cc(O)co1 | false | CC1CCC(C(C)(C)C)C1 | c1ccoc1 | 162.166 | 33.4826 | 0.3887 | 4 | 1 | 16 | 67.51 |
OC1CCNC(=S)NC1=C | C=C1NC(=S)NCCC1O | false | CC1CCCC(C)C(C)C1 | C=C1CCCNC(=S)N1 | 158.226 | 43.5002 | -0.2712 | 2 | 3 | 20 | 44.29 |
COS(=O)(=O)C1=CC=CN1 | COS(=O)(=O)c1ccc[nH]1 | false | CCC(C)(C)C1CCCC1 | c1cc[nH]c1 | 161.182 | 34.9875 | 0.3498 | 3 | 1 | 17 | 59.16 |
CC(=C)C(C=C)S(C)(=O)=O | C=CC(C(=C)C)S(C)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 160.238 | 43.6428 | 1.1617 | 2 | 0 | 22 | 34.14 |
|
CC(O)S(=O)(=O)C1CCC1 | CC(O)S(=O)(=O)C1CCC1 | true | CC(C)C(C)(C)C1CCC1 | C1CCC1 | 164.226 | 38.2396 | 0.292 | 3 | 1 | 22 | 54.37 |
CC1NC11CNNS1(=O)=O | CC1NC12CNNS2(=O)=O | false | CC1CC12CCCC2(C)C | O=S1(=O)NNCC12CN2 | 163.202 | 35.3869 | -1.888 | 4 | 3 | 19 | 80.14 |
NCCOCC1=NC=NS1 | NCCOCc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 159.214 | 38.6194 | 0.0134 | 5 | 1 | 19 | 61.03 |
CC1=C(SC(=N)N1)N1CC1 | Cc1[nH]c(=N)sc1N1CC1 | false | CC1CC(C)C(C2CC2)C1 | N=c1[nH]cc(N2CC2)s1 | 155.226 | 41.4744 | 0.68409 | 3 | 2 | 19 | 42.65 |
CN1SC(CC=C)=CC1=O | C=CCc1cc(=O)n(C)s1 | false | CCCC1CC(C)C(C)C1 | O=c1ccs[nH]1 | 155.222 | 43.461 | 1.1753 | 3 | 0 | 19 | 22 |
CN=C1NC=C(S1)[N+]([O-])=O | CN=c1[nH]cc([N+](=O)[O-])s1 | false | CCC1CCC(C(C)C)C1 | N=c1[nH]ccs1 | 159.17 | 36.8111 | 0.5149 | 4 | 1 | 15 | 71.29 |
CC(=C)CC1CS(=O)(=O)N1 | C=C(C)CC1CS(=O)(=O)N1 | false | CC(C)CC1CC(C)(C)C1 | O=S1(=O)CCN1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
CC1=C(CCC=C)SC=C1 | C=CCCc1sccc1C | false | CCCCC1CCCC1C | c1ccsc1 | 152.262 | 47.574 | 3.17512 | 1 | 0 | 22 | 0 |
COC1=CN=C2C=CSN12 | COc1cnc2ccsn12 | false | CCC1CCC2CCCC12 | c1cn2sccc2n1 | 154.194 | 39.621 | 1.4044 | 4 | 0 | 16 | 26.53 |
C1CC(=CO1)C1=NSN=C1 | C1=C(c2cnsn2)CCO1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2cnsn2)CCO1 | 154.194 | 38.455 | 1.2993 | 4 | 0 | 16 | 35.01 |
CNC1=C(CN)SN=C1C | CNc1c(C)nsc1CN | false | CCC1CCC(C)C1CC | c1cnsc1 | 157.242 | 44.2891 | 0.95192 | 4 | 2 | 21 | 50.94 |
CC1(CC1C#C)S(C)(=O)=O | C#CC1CC1(C)S(C)(=O)=O | false | CCC1CC1(C)C(C)(C)C | C1CC1 | 158.222 | 40.1888 | 0.4428 | 2 | 0 | 20 | 34.14 |
CS(=O)(=O)NOCCC=C | C=CCCONS(C)(=O)=O | false | CCCCCCC(C)(C)C | 165.214 | 38.7455 | 0.0433 | 3 | 1 | 21 | 55.4 |
|
CNC=C1C=NOS1(=O)=O | CNC=C1C=NOS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1C=NOS1(=O)=O | 162.17 | 35.6395 | -0.607 | 5 | 1 | 16 | 67.76 |
CN1C(C)=NC2=CSC=C12 | Cc1nc2cscc2n1C | false | CC1CC2CCCC2C1C | c1nc2cscc2[nH]1 | 152.222 | 43.328 | 1.94322 | 3 | 0 | 18 | 17.82 |
CCNC1CNNS1(=O)=O | CCNC1CNNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCNN1 | 165.218 | 37.5229 | -1.6404 | 4 | 3 | 21 | 70.23 |
CCC1(CCS1(=O)=O)NC | CCC1(NC)CCS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCC1 | 163.242 | 40.4855 | 0.1306 | 3 | 1 | 23 | 46.17 |
O=CC12CC(C1)OS2(=O)=O | O=CC12CC(C1)OS2(=O)=O | true | CCC12CC(CC1(C)C)C2 | O=S1(=O)OC2CC1C2 | 162.166 | 31.8218 | -0.5535 | 4 | 0 | 16 | 60.44 |
NC=C1C(=O)CCS1(=O)=O | NC=C1C(=O)CCS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1C(=O)CCS1(=O)=O | 161.182 | 35.6812 | -0.8259 | 4 | 1 | 17 | 77.23 |
CC(N)C#CC1=CSN=C1 | CC(N)C#Cc1cnsc1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 152.222 | 42.6414 | 0.8418 | 3 | 1 | 18 | 38.91 |
CNC1=NSC(CO)=C1C | CNc1nsc(CO)c1C | false | CCC1CCC(CC)C1C | c1cnsc1 | 158.226 | 42.3205 | 0.98552 | 4 | 2 | 20 | 45.15 |
ON=C1CS(=O)(=O)NC=C1 | O=S1(=O)CC(=NO)C=CN1 | false | CCC1CCCC(C)(C)C1 | N=C1C=CNS(=O)(=O)C1 | 162.17 | 35.284 | -0.7367 | 4 | 2 | 16 | 78.76 |
CC(=C)C1=NC=NC=C1Cl | C=C(C)c1ncncc1Cl | false | CC(C)C1CCCCC1C | c1cncnc1 | 154.6 | 41.75 | 2.1631 | 2 | 0 | 17 | 25.78 |
CS(=O)(=O)CCOCC=O | CS(=O)(=O)CCOCC=O | true | CCCCCCC(C)(C)C | 166.198 | 36.5938 | -0.7535 | 4 | 0 | 20 | 60.44 |
|
NCC1=CC(C=NO)=CS1 | NCc1cc(C=NO)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.21 | 41.5909 | 1.0149 | 4 | 2 | 18 | 58.61 |
CNC(=S)NC(=N)CC=O | CNC(=S)NC(=N)CC=O | true | CCCC(C)CC(C)CC | 159.214 | 43.2011 | -0.35343 | 3 | 3 | 19 | 64.98 |
|
C#CC=CCC1=CN=CS1 | C#CC=CCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 149.218 | 43.791 | 1.875 | 2 | 0 | 17 | 12.89 |
CC(=NO)C1CNC(=S)N1 | CC(=NO)C1CNC(=S)N1 | true | CCC(C)C1CCC(C)C1 | S=C1NCCN1 | 159.214 | 42.4199 | -0.3172 | 3 | 3 | 19 | 56.65 |
CC1OS(=O)(=O)C(C)C1N | CC1OS(=O)(=O)C(C)C1N | true | CC1CC(C)(C)C(C)C1C | O=S1(=O)CCCO1 | 165.214 | 36.9042 | -0.5493 | 4 | 1 | 21 | 69.39 |
OC1C=CCC2=C1SC=N2 | OC1C=CCc2ncsc21 | false | CC1CCCC2CCCC12 | C1=CCc2scnc2C1 | 153.206 | 39.9178 | 1.2888 | 3 | 1 | 17 | 33.12 |
CC1=NC(=N)S(=O)(=O)C1=O | CC1=NC(=N)S(=O)(=O)C1=O | true | CC1CC(C)C(C)(C)C1C | N=C1N=CC(=O)S1(=O)=O | 160.154 | 34.7625 | -0.66293 | 4 | 1 | 14 | 87.42 |
CN=C1SN2OCCC2=N1 | CN=c1nc2n(s1)OCC2 | false | CCC1CC2CCCC2C1 | N=c1nc2n(s1)OCC2 | 157.198 | 36.742 | -0.5402 | 5 | 0 | 17 | 39.41 |
C=CC1NC(=S)NC11CC1 | C=CC1NC(=S)NC12CC2 | false | CCC1CC(C)CC12CC2 | S=C1NCC2(CC2)N1 | 154.238 | 44.8194 | 0.5513 | 1 | 2 | 20 | 24.06 |
CCNC1=C(SC=N1)C#N | CCNc1ncsc1C#N | false | CCCC1CCCC1CC | c1cscn1 | 153.21 | 40.9927 | 1.44658 | 4 | 1 | 17 | 48.71 |
COC1=CC(C)=C(S1)C#C | C#Cc1sc(OC)cc1C | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 152.218 | 43.543 | 2.04642 | 2 | 0 | 18 | 9.23 |
CC1=C(Cl)C2=C(N1)N=CO2 | Cc1[nH]c2ncoc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2ocnc2[nH]1 | 156.572 | 38.1067 | 2.11772 | 2 | 1 | 15 | 41.82 |
CC=C(C=C)S(=O)(=O)C=O | C=CC(=CC)S(=O)(=O)C=O | false | CCC(CC)C(C)(C)CC | 160.194 | 39.6243 | 0.6812 | 3 | 0 | 18 | 51.21 |
|
C=CCC1=NN=C(S1)C=C | C=CCc1nnc(C=C)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 152.222 | 43.901 | 1.9096 | 3 | 0 | 18 | 25.78 |
ON1C=CCC(=N)NC1=S | N=C1CC=CN(O)C(=S)N1 | false | CC1CCCC(C)C(C)C1 | N=C1CC=CNC(=S)N1 | 157.198 | 40.8429 | 0.44677 | 3 | 3 | 17 | 59.35 |
OCC1NC(C=C)S1(=O)=O | C=CC1NC(CO)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)CNC1 | 163.198 | 36.9143 | -1.1651 | 4 | 2 | 19 | 66.4 |
CC(CN)C1CS(=O)(=O)O1 | CC(CN)C1CS(=O)(=O)O1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCO1 | 165.214 | 36.8782 | -0.6902 | 4 | 1 | 21 | 69.39 |
O=C1SNC2=C1N=NC=C2 | O=c1s[nH]c2ccnnc12 | false | CC1CCC2CCCCC12 | O=c1s[nH]c2ccnnc12 | 153.166 | 38.0357 | 0.3796 | 4 | 1 | 13 | 58.64 |
CC1=CCC=NNC(=S)N1 | CC1=CCC=NNC(=S)N1 | true | CC1CCCCCC(C)C1 | S=C1NC=CCC=NN1 | 155.226 | 45.7354 | 0.7438 | 2 | 2 | 19 | 36.42 |
COC1=NN=C(C)C=C1Cl | COc1nnc(C)cc1Cl | false | CCC1CCC(C)CC1C | c1ccnnc1 | 158.588 | 38.331 | 1.44702 | 3 | 0 | 17 | 35.01 |
CC1=CC(COC=C)=CS1 | C=COCc1csc(C)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.234 | 44.042 | 2.71662 | 2 | 0 | 20 | 9.23 |
CC(=O)CC1=CSN=C1C | CC(=O)Cc1csnc1C | false | CC(C)CC1CCCC1C | c1cnsc1 | 155.222 | 41.236 | 1.58302 | 3 | 0 | 19 | 29.96 |
NC1=CN2C=CCC2=C1Cl | Nc1cn2c(c1Cl)CC=C2 | false | CC1CC2CCCC2C1C | C1=Cn2cccc2C1 | 154.6 | 42.8884 | 1.7505 | 2 | 1 | 17 | 30.95 |
COC1=CSC(=C1)C(N)=N | COc1csc(C(=N)N)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 156.21 | 41.8871 | 1.04077 | 3 | 2 | 18 | 59.1 |
CC1N2CC2COS1(=O)=O | CC1N2CC2COS1(=O)=O | true | CC1C2CC2CCC1(C)C | O=S1(=O)CN2CC2CO1 | 163.198 | 34.8278 | -0.6234 | 4 | 0 | 19 | 46.38 |
CC1=COC2=C1NSC2=N | Cc1coc2c(=N)s[nH]c12 | false | CC1CCC2C(C)CCC12 | N=c1s[nH]c2ccoc12 | 154.194 | 39.0334 | 1.61029 | 3 | 2 | 16 | 52.78 |
CNC(=S)NOC1CCC1 | CNC(=S)NOC1CCC1 | true | CCC(C)CCC1CCC1 | C1CCC1 | 160.242 | 43.5174 | 0.5644 | 2 | 2 | 22 | 33.29 |
CC1=C(N)C(=O)N(S1)C=C | C=Cn1sc(C)c(N)c1=O | false | CCC1CC(C)C(C)C1C | O=c1ccs[nH]1 | 156.21 | 44.1154 | 0.90092 | 4 | 1 | 18 | 48.02 |
CNC(=S)NC(CN)CO | CNC(=S)NC(CN)CO | true | CCC(C)CC(CC)CC | 163.246 | 44.7216 | -1.6001 | 3 | 4 | 23 | 70.31 |
|
CCCN1C=C(C)SC1=O | CCCn1cc(C)sc1=O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 157.238 | 43.607 | 1.62822 | 3 | 0 | 21 | 22 |
CCN1CC2=C(O)SN=C12 | CCN1Cc2c1nsc2O | false | CCC1CC2C(C)CCC12 | c1snc2c1CN2 | 156.21 | 40.5028 | 1.1886 | 4 | 1 | 18 | 36.36 |
CCN=C1N=CSN1C=C | C=Cn1scnc1=NCC | false | CCCC1CCCC1CC | N=c1ncs[nH]1 | 155.226 | 42.595 | 0.9657 | 4 | 0 | 19 | 30.18 |
CNC1=C(OC=C)N=NS1 | C=COc1nnsc1NC | false | CCCC1CCCC1CC | c1csnn1 | 157.198 | 40.2807 | 1.1021 | 5 | 1 | 17 | 47.04 |
COCC(=N)NS(C)(=O)=O | COCC(=N)NS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 166.202 | 37.5822 | -0.84073 | 4 | 2 | 20 | 79.25 |
|
CC(O)C1=CSC(N)=C1C | Cc1c(C(C)O)csc1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 157.238 | 44.1022 | 1.69202 | 3 | 2 | 21 | 46.25 |
NN1C=C(Cl)C2=C1CCO2 | Nn1cc(Cl)c2c1CCO2 | false | CC1CC(C)C2CCCC12 | c1cc2c([nH]1)CCO2 | 158.588 | 38.7914 | 0.7902 | 3 | 1 | 17 | 40.18 |
O=S1(=O)CNCC1CC#N | N#CCC1CNCS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)CCNC1 | 160.198 | 35.8075 | -0.75582 | 4 | 1 | 18 | 69.96 |
CC(NC(=S)N(C)C)C=C | C=CC(C)NC(=S)N(C)C | false | CCC(C)CC(C)C(C)C | 158.27 | 49.0797 | 0.997 | 1 | 1 | 24 | 15.27 |
|
NN1C(=C)C=CNS1(=O)=O | C=C1C=CNS(=O)(=O)N1N | false | CC1CCCC(C)(C)C1C | C=C1C=CNS(=O)(=O)N1 | 161.186 | 36.3619 | -0.9625 | 3 | 2 | 17 | 75.43 |
O=NC=C1C=CNS1(=O)=O | O=NC=C1C=CNS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1C=CNS1(=O)=O | 160.154 | 35.0735 | 0.0409 | 4 | 1 | 14 | 75.6 |
CN1C2(CC2)CCS1(=O)=O | CN1C2(CC2)CCS1(=O)=O | true | CC1C(C)(C)CCC12CC2 | O=S1(=O)CCC2(CC2)N1 | 161.226 | 38.1318 | 0.1843 | 2 | 0 | 21 | 37.38 |
NC=NCC=CS(O)(=O)=O | NC=NCC=CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 164.186 | 38.235 | -0.6251 | 3 | 2 | 18 | 92.75 |
|
O=CC=CC1=CSC(=O)N1 | O=CC=Cc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 155.178 | 40.0377 | 0.6485 | 3 | 1 | 15 | 49.93 |
OCS(=O)(=O)C=CC1CN1 | O=S(=O)(C=CC1CN1)CO | false | CCC(C)(C)CCC1CC1 | C1CN1 | 163.198 | 36.9363 | -1.1635 | 4 | 2 | 19 | 76.31 |
C1OCC(=C1)C1=NC=NS1 | C1=C(c2ncns2)COC1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2ncns2)COC1 | 154.194 | 38.705 | 0.9517 | 4 | 0 | 16 | 35.01 |
CC1=CC(NCC=C)=CS1 | C=CCNc1csc(C)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 153.25 | 47.7427 | 2.65442 | 2 | 1 | 21 | 12.03 |
ON1C=CCN(N=C)C1=S | C=NN1CC=CN(O)C1=S | false | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 157.198 | 41.6185 | 0.4074 | 3 | 1 | 17 | 39.07 |
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