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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC1=C(Cl)C=CN1OC | CNc1c(Cl)ccn1OC | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 160.604 | 41.4927 | 1.2416 | 3 | 1 | 19 | 26.19 |
CC1C2NC2C(C)S1(=O)=O | CC1C2NC2C(C)S1(=O)=O | true | CC1C2CC2C(C)C1(C)C | O=S1(=O)CC2NC2C1 | 161.226 | 38.5555 | -0.4678 | 3 | 1 | 21 | 56.08 |
CC12NS(=O)(=O)C1ON=C2 | CC12C=NOC1S(=O)(=O)N2 | false | CC1(C)CC2(C)CCCC12 | O=S1(=O)NC2C=NOC21 | 162.17 | 33.8255 | -0.9798 | 4 | 1 | 16 | 67.76 |
CC1=CSN(CC=O)C1=O | Cc1csn(CC=O)c1=O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 157.194 | 39.38 | 0.41712 | 4 | 0 | 17 | 39.07 |
ClC1=CSC=C1NCC#C | C#CCNc1cscc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 171.652 | 46.6517 | 2.4466 | 2 | 1 | 16 | 12.03 |
CN(C)C1=NC(CN)=CS1 | CN(C)c1nc(CN)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 157.242 | 44.3324 | 0.6678 | 4 | 1 | 21 | 42.15 |
CC1=C(Cl)C(=N)N(N1)C=C | C=Cn1[nH]c(C)c(Cl)c1=N | false | CCC1CC(C)C(C)C1C | N=c1cc[nH][nH]1 | 157.604 | 40.7714 | 1.35799 | 2 | 2 | 18 | 44.57 |
NC1CNCC2=C1SC=C2 | NC1CNCc2ccsc21 | false | CC1CCCC2CCCC12 | c1cc2c(s1)CCNC2 | 154.238 | 42.9541 | 0.8511 | 3 | 2 | 20 | 38.05 |
CC(C=C)C1=CNC=C1Cl | C=CC(C)c1c[nH]cc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 155.628 | 44.4147 | 2.9576 | 0 | 1 | 20 | 15.79 |
CNC(C)C1=NSC(C)=N1 | CNC(C)c1nsc(C)n1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 157.242 | 42.1207 | 1.12692 | 4 | 1 | 21 | 37.81 |
CC(C)OC1CCS1(=O)=O | CC(C)OC1CCS1(=O)=O | true | CC(C)CC1CCC1(C)C | O=S1(=O)CCC1 | 164.226 | 38.4128 | 0.556 | 3 | 0 | 22 | 43.37 |
CCCNC1=C(O)SN=N1 | CCCNc1nnsc1O | false | CCCCC1CCCC1C | c1csnn1 | 159.214 | 40.3545 | 1.0656 | 5 | 2 | 19 | 58.04 |
CC(N)C1=C(C)NC(=O)S1 | Cc1[nH]c(=O)sc1C(C)N | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 158.226 | 42.2791 | 0.76452 | 3 | 2 | 20 | 58.88 |
CC(=C)C(O)C1=NSN=N1 | C=C(C)C(O)c1nnsn1 | false | CC(C)C(C)C1CCCC1 | c1nnsn1 | 157.198 | 37.4778 | 0.5426 | 5 | 1 | 17 | 58.9 |
CC(=O)NCCNC(N)=S | CC(=O)NCCNC(N)=S | true | CC(C)CCCCC(C)C | 161.23 | 43.4718 | -1.0443 | 2 | 3 | 21 | 67.15 |
|
NC1=CSC(CC#N)=C1O | N#CCc1scc(N)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 154.194 | 39.7132 | 1.10198 | 4 | 2 | 16 | 70.04 |
CNN1C(CNC1=S)C#C | C#CC1CNC(=S)N1NC | false | CCC1CCC(C)C1CC | S=C1NCCN1 | 155.226 | 44.1204 | -0.6873 | 2 | 2 | 19 | 27.3 |
CC1=NSC(C(O)=O)=C1C | Cc1nsc(C(=O)O)c1C | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 157.194 | 38.5473 | 1.45814 | 3 | 1 | 17 | 50.19 |
CC(C)(N)C1=CSC=C1N | CC(C)(N)c1cscc1N | false | CC1CCCC1C(C)(C)C | c1ccsc1 | 156.254 | 45.9448 | 1.5241 | 3 | 2 | 22 | 52.04 |
OS(=O)(=O)C1CC1OC=C | C=COC1CC1S(=O)(=O)O | false | CCCC1CC1C(C)(C)C | C1CC1 | 164.182 | 35.0236 | 0.1752 | 3 | 1 | 18 | 63.6 |
CS(=O)(=O)C(CC=O)C#C | C#CC(CC=O)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 160.194 | 38.1458 | -0.3782 | 3 | 0 | 18 | 51.21 |
|
O=S1(=O)C2CC3OC1OC23 | O=S1(=O)C2OC3CC1C3O2 | false | CC1(C)C2CC3CC1C3C2 | O=S1(=O)C2OC3CC1C3O2 | 162.166 | 30.8588 | -0.7453 | 4 | 0 | 16 | 52.6 |
NCC1CN1C1=CSC=N1 | NCC1CN1c1cscn1 | false | CCC1CC1C1CCCC1 | c1nc(N2CC2)cs1 | 155.226 | 42.3024 | 0.2904 | 4 | 1 | 19 | 41.92 |
CCN(C=O)C1=NSC=N1 | CCN(C=O)c1ncsn1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 157.198 | 38.993 | 0.5208 | 4 | 0 | 17 | 46.09 |
CS(=O)(=O)C(=CC=O)C#C | C#CC(=CC=O)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 158.178 | 37.8238 | -0.253 | 3 | 0 | 16 | 51.21 |
|
O=C1SN(C=N1)N=CC#C | C#CC=Nn1cnc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1nc[nH]s1 | 153.166 | 39.097 | -0.2281 | 5 | 0 | 13 | 47.25 |
ON1C(=O)SC2=C1CCC2 | O=c1sc2c(n1O)CCC2 | false | CC1CC2CCCC2C1C | O=c1[nH]c2c(s1)CCC2 | 157.194 | 37.7885 | 0.6358 | 4 | 1 | 17 | 42.23 |
OS(=O)(=O)CC(=C)CC#N | C=C(CC#N)CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 161.182 | 35.7856 | 0.34408 | 3 | 1 | 17 | 78.16 |
|
CN=C1OC=C(Cl)C(Cl)=C1 | CN=c1cc(Cl)c(Cl)co1 | false | CCC1CCC(C)C(C)C1 | N=c1cccco1 | 178.018 | 40.215 | 2.1169 | 2 | 0 | 15 | 25.5 |
NN1C(=C)CC=CS1(=O)=O | C=C1CC=CS(=O)(=O)N1N | false | CC1CCCC(C)(C)C1C | C=C1CC=CS(=O)(=O)N1 | 160.198 | 37.8432 | -0.077 | 3 | 1 | 18 | 63.4 |
CC1C=CC(=CN)S1(=O)=O | CC1C=CC(=CN)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1C=CCS1(=O)=O | 159.21 | 39.7922 | 0.1596 | 3 | 1 | 19 | 60.16 |
O=S1(=O)C2C3C2N2CC3C12 | O=S1(=O)C2C3C4CN(C32)C41 | false | CC1(C)C2C3CC2C2C3C21 | O=S1(=O)C2C3C4CN(C32)C41 | 157.194 | 33.9698 | -0.9467 | 3 | 0 | 17 | 37.38 |
CS(=O)(=O)C#CC(O)C#C | C#CC(O)C#CS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 158.178 | 37.4596 | -1.014 | 3 | 1 | 16 | 54.37 |
|
CC1=NNC(=S)NC1CO | CC1=NNC(=S)NC1CO | true | CCC1CC(C)CCC1C | S=C1NCC=NN1 | 159.214 | 42.8522 | -0.7991 | 3 | 3 | 19 | 56.65 |
CC1=NC(C2CN2)=C(C)S1 | Cc1nc(C2CN2)c(C)s1 | false | CC1CC(C)C(C2CC2)C1 | c1nc(C2CN2)cs1 | 154.238 | 42.3317 | 1.40424 | 3 | 1 | 20 | 34.83 |
ClC1=CNC2=C1C(=C)CC2 | C=C1CCc2[nH]cc(Cl)c21 | false | CC1CCC2CCC(C)C12 | C=C1CCc2[nH]ccc21 | 153.612 | 43.1577 | 2.6275 | 0 | 1 | 18 | 15.79 |
CN1OC2CC2NNC1=S | CN1OC2CC2NNC1=S | true | CC1CCC2CC2CC1C | S=C1NNC2CC2ON1 | 159.214 | 39.9104 | -0.6166 | 3 | 2 | 19 | 36.53 |
CN1C(=N)N=C(C)S1(=O)=O | CC1=NC(=N)N(C)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | N=C1N=CS(=O)(=O)N1 | 161.186 | 37.5185 | -0.38523 | 3 | 1 | 17 | 73.59 |
OS(=O)(=O)CCC=CC#C | C#CC=CCCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 160.194 | 39.0056 | 0.4537 | 2 | 1 | 18 | 54.37 |
|
N=C1SN2CC(C#N)C2=N1 | N#CC1Cn2sc(=N)nc21 | false | CCC1CC2CC(C)CC12 | N=c1nc2n(s1)CC2 | 152.182 | 34.3127 | 0.04485 | 5 | 1 | 14 | 65.46 |
CC1=CC(=N)C=CC(Cl)=C1 | Cc1cc(Cl)ccc(=N)c1 | false | CC1CCC(C)CC(C)C1 | N=c1cccccc1 | 153.612 | 42.0437 | 2.12789 | 1 | 1 | 18 | 23.85 |
ON=CC1CC2=CSC=C12 | ON=CC1Cc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CC2 | 153.206 | 41.0425 | 1.8478 | 3 | 1 | 17 | 32.59 |
C#CCCOC1=NSC=N1 | C#CCCOc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 154.194 | 38.854 | 0.9402 | 4 | 0 | 16 | 35.01 |
OC1CCOC2=NSC=C12 | OC1CCOc2nscc21 | false | CC1CCCC2CCCC12 | c1snc2c1CCCO2 | 157.194 | 37.1858 | 0.959 | 4 | 1 | 17 | 42.35 |
CN1NC=C(NC1=S)C#N | CN1NC=C(C#N)NC1=S | false | CCC1CCC(C)C(C)C1 | S=C1NC=CNN1 | 154.198 | 40.3284 | -0.32412 | 3 | 2 | 16 | 51.09 |
C=C1COS(=O)(=O)C1C#C | C#CC1C(=C)COS1(=O)=O | false | CCC1C(C)CCC1(C)C | C=C1COS(=O)(=O)C1 | 158.178 | 36.6328 | -0.0956 | 3 | 0 | 16 | 43.37 |
CCN(CC)C1=CC=NS1 | CCN(CC)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 156.254 | 45.675 | 1.9893 | 3 | 0 | 22 | 16.13 |
CCN1C(=C)C(=N)NC1=S | C=C1C(=N)NC(=S)N1CC | false | CCC1C(C)CC(C)C1C | C=C1NC(=S)NC1=N | 155.226 | 44.9804 | 0.68737 | 2 | 2 | 19 | 39.12 |
O=CC1=NC2=C(S1)C=CN2 | O=Cc1nc2[nH]ccc2s1 | false | CCC1CC2CCCC2C1 | c1cc2scnc2[nH]1 | 152.178 | 39.3582 | 1.4369 | 3 | 1 | 14 | 45.75 |
O=S1(=O)OC=NNC11CC1 | O=S1(=O)OC=NNC12CC2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)OC=NNC12CC2 | 162.17 | 33.5975 | -0.6306 | 5 | 1 | 16 | 67.76 |
NC1(CC1)C1=CSC(=O)S1 | NC1(c2csc(=O)s2)CC1 | false | CC1CCC(C2(C)CC2)C1 | O=c1scc(C2CC2)s1 | 173.262 | 43.5654 | 1.1176 | 4 | 1 | 17 | 43.09 |
O=S1(=O)NNCCC11CC1 | O=S1(=O)NNCCC12CC2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)NNCCC12CC2 | 162.214 | 36.6402 | -0.6533 | 3 | 2 | 20 | 58.2 |
CC1=CC2=NSN=C2C1=C | C=C1C(C)=Cc2nsnc21 | false | CC1CC2CCCC2C1C | C=C1C=Cc2nsnc21 | 150.206 | 42.594 | 1.9682 | 3 | 0 | 16 | 25.78 |
CC1C2CCC(C2)S1(=O)=O | CC1C2CCC(C2)S1(=O)=O | true | CC1C2CCC(C2)C1(C)C | O=S1(=O)CC2CCC1C2 | 160.238 | 39.5108 | 0.972 | 2 | 0 | 22 | 34.14 |
NC1=NSC(NCC#C)=C1 | C#CCNc1cc(N)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 153.21 | 43.8491 | 0.7704 | 4 | 2 | 17 | 50.94 |
C=CC=CC1=CC(=O)SN1 | C=CC=Cc1cc(=O)s[nH]1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 153.206 | 44.1707 | 1.6356 | 2 | 1 | 17 | 32.86 |
O1N=CC(=N1)C1=CC=NS1 | c1cc(-c2cnon2)sn1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2cnon2)sn1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
CCC1=NSC2=C1N=NO2 | CCc1nsc2onnc12 | false | CCC1CCC2CCCC12 | c1nsc2onnc12 | 155.182 | 36.854 | 1.2417 | 5 | 0 | 15 | 51.81 |
O=C1NSC2=C1CC1NC21 | O=c1[nH]sc2c1CC1NC21 | false | CC1CCC2C1CC1CC12 | O=c1[nH]sc2c1CC1NC21 | 154.194 | 38.3084 | 0.0054 | 3 | 2 | 16 | 54.8 |
NC1=CSN(C=C)C1=NO | C=Cn1scc(N)c1=NO | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 157.198 | 40.4579 | 0.5222 | 5 | 2 | 17 | 63.54 |
CC1=C2SC=NC2=C(N)O1 | Cc1oc(N)c2ncsc12 | false | CC1CC(C)C2CCCC12 | c1nc2cocc2s1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
CNC(=S)N(C)NCC=O | CNC(=S)N(C)NCC=O | true | CCCCC(C)C(C)CC | 161.23 | 43.4874 | -0.874 | 3 | 2 | 21 | 44.37 |
|
C#CC1C=CC2=CSN=C12 | C#CC1C=Cc2csnc21 | false | CCC1CCC2CCCC12 | C1=Cc2csnc2C1 | 147.202 | 42.722 | 1.8867 | 2 | 0 | 15 | 12.89 |
CC1=CC(C#N)=C(S1)C=O | Cc1cc(C#N)c(C=O)s1 | false | CCC1CC(C)CC1CC | c1ccsc1 | 151.19 | 39.1585 | 1.7407 | 3 | 0 | 15 | 40.86 |
C1C=CCN2SC=NC2=N1 | C1=CCN2SC=NC2=NC1 | false | C1CCC2CCCC2CC1 | C1=CCN2SC=NC2=NC1 | 153.21 | 44.231 | 0.9043 | 4 | 0 | 17 | 27.96 |
N#CC1CC1C1=CN=CS1 | N#CC1CC1c1cncs1 | false | CCC1CC1C1CCCC1 | c1ncc(C2CC2)s1 | 150.206 | 38.575 | 1.77018 | 3 | 0 | 16 | 36.68 |
ClC1=CN2SC=CN2C1=N | N=c1c(Cl)cn2sccn12 | false | CC1CC2CCCC2C1C | N=c1ccn2sccn12 | 173.628 | 39.5877 | 1.23317 | 4 | 1 | 14 | 32.67 |
CN=C1C=C(Cl)C=CC=N1 | CN=c1cc(Cl)cccn1 | false | CCC1CCCCC(C)C1 | N=c1cccccn1 | 154.6 | 40.734 | 1.2655 | 2 | 0 | 17 | 25.25 |
CC1=C(NCC#C)N=CS1 | C#CCNc1ncsc1C | false | CCCCC1CCCC1C | c1cscn1 | 152.222 | 44.1737 | 1.49662 | 3 | 1 | 18 | 24.92 |
COS(=O)(=O)N(C)N=CC | CC=NN(C)S(=O)(=O)OC | false | CCCC(C)C(C)(C)CC | 166.202 | 37.8578 | -0.1849 | 4 | 0 | 20 | 58.97 |
|
CC=CCNS(=O)(=O)CN | CC=CCNS(=O)(=O)CN | true | CCCCCC(C)(C)CC | 164.23 | 40.7909 | -0.6019 | 3 | 2 | 22 | 72.19 |
|
CNN1SC(=NC1=O)C#C | C#Cc1nc(=O)n(NC)s1 | false | CCC1CC(C)C(CC)C1 | O=c1ncs[nH]1 | 155.182 | 39.5937 | -0.5406 | 5 | 1 | 15 | 46.92 |
CC1CCC2=C(O1)SN=C2 | CC1CCc2cnsc2O1 | false | CC1CCC2CCCC2C1 | c1nsc2c1CCCO2 | 155.222 | 40.525 | 1.8566 | 3 | 0 | 19 | 22.12 |
O=S1(=O)COC2OCCC12 | O=S1(=O)COC2OCCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)COC2OCCC21 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 52.6 |
CCC1N=C(N)CS1(=O)=O | CCC1N=C(N)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)CC=NC1 | 162.214 | 39.4882 | -0.4919 | 4 | 1 | 20 | 72.52 |
CC1=NC2=C(CC3CC23)S1 | Cc1nc2c(s1)CC1CC21 | false | CC1CC2CC3CC3C2C1 | c1nc2c(s1)CC1CC21 | 151.234 | 41.403 | 2.11112 | 2 | 0 | 19 | 12.89 |
N=C1NSC(=N1)C(=O)C#C | C#CC(=O)c1nc(=N)[nH]s1 | false | CCC(C)C1CCC(C)C1 | N=c1ncs[nH]1 | 153.166 | 35.4829 | -0.23343 | 4 | 2 | 13 | 69.6 |
CC1=C(CO)SN=C1C#C | C#Cc1nsc(CO)c1C | false | CCC1CCC(CC)C1C | c1cnsc1 | 153.206 | 40.7088 | 0.92512 | 3 | 1 | 17 | 33.12 |
CC(C)N1SC=C(C)C1=N | Cc1csn(C(C)C)c1=N | false | CC(C)C1CCC(C)C1C | N=c1ccs[nH]1 | 156.254 | 43.2857 | 1.91839 | 3 | 1 | 22 | 28.78 |
CN(C)S(=O)(=O)C=C(C)C | CC(C)=CS(=O)(=O)N(C)C | false | CC(C)CC(C)(C)C(C)C | 163.242 | 42.0378 | 0.8015 | 2 | 0 | 23 | 37.38 |
|
COC=CC1=CSN=C1C | COC=Cc1csnc1C | false | CCCCC1CCCC1C | c1cnsc1 | 155.222 | 42.894 | 2.06862 | 3 | 0 | 19 | 22.12 |
O=S1(=O)OCC11CCC=C1 | O=S1(=O)OCC12C=CCC2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)OCC12C=CCC2 | 160.194 | 35.9768 | 0.4352 | 3 | 0 | 18 | 43.37 |
OC1(CC1)S(=O)(=O)OC=C | C=COS(=O)(=O)C1(O)CC1 | false | CCCC(C)(C)C1(C)CC1 | C1CC1 | 164.182 | 34.3856 | -0.0413 | 4 | 1 | 18 | 63.6 |
CN(N=C)C1CNS1(=O)=O | C=NN(C)C1CNS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 163.202 | 38.0225 | -1.2071 | 4 | 1 | 19 | 61.77 |
COCS(=O)(=O)C1NC1C | COCS(=O)(=O)C1NC1C | true | CCCC(C)(C)C1CC1C | C1CN1 | 165.214 | 37.1815 | -0.6771 | 4 | 1 | 21 | 65.31 |
CC=C1C(=C)CCS1(=O)=O | C=C1CCS(=O)(=O)C1=CC | false | CCC1C(C)CCC1(C)C | C=C1CCS(=O)(=O)C1=C | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
N=C1NC2=C(S1)C1CC2C1 | N=c1[nH]c2c(s1)C1CC2C1 | false | CC1CC2C3CC(C3)C2C1 | N=c1[nH]c2c(s1)C1CC2C1 | 152.222 | 39.2404 | 1.53027 | 2 | 2 | 18 | 39.64 |
CC(C)OC1=C(Cl)C=NN1 | CC(C)Oc1[nH]ncc1Cl | false | CC(C)CC1CCCC1C | c1cn[nH]c1 | 160.604 | 39.3617 | 1.8503 | 2 | 1 | 19 | 37.91 |
CC1N=C(CN)NS1(=O)=O | CC1N=C(CN)NS1(=O)=O | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CN=CN1 | 163.202 | 38.0069 | -1.3774 | 4 | 2 | 19 | 84.55 |
CC=CC1CCS(=O)(=O)N1 | CC=CC1CCS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCN1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
NN1C2CC(C=C2)S1(=O)=O | NN1C2C=CC(C2)S1(=O)=O | false | CC1C2CCC(C2)C1(C)C | O=S1(=O)NC2C=CC1C2 | 160.198 | 36.2792 | -0.7974 | 3 | 1 | 18 | 63.4 |
CCCNC(=S)NN(C)C | CCCNC(=S)NN(C)C | true | CCCCC(C)CC(C)C | 161.274 | 47.7144 | 0.3371 | 2 | 2 | 25 | 27.3 |
|
CNC1=NC=C(S1)C1CC1 | CNc1ncc(C2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1ncc(C2CC2)s1 | 154.238 | 43.6357 | 2.0622 | 3 | 1 | 20 | 24.92 |
O=CC=CC1CNS1(=O)=O | O=CC=CC1CNS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 161.182 | 35.9145 | -0.9569 | 3 | 1 | 17 | 63.24 |
CC1CC1N(C)S(N)(=O)=O | CC1CC1N(C)S(N)(=O)=O | true | CC1CC1C(C)C(C)(C)C | C1CC1 | 164.23 | 38.4392 | -0.4699 | 2 | 1 | 22 | 63.4 |
CC1ONC(=S)N(N)C1=C | C=C1C(C)ONC(=S)N1N | false | CC1CCC(C)C(C)C1C | C=C1CONC(=S)N1 | 159.214 | 41.4471 | -0.116 | 3 | 2 | 19 | 50.52 |
CC(=O)C1=CC(N)=C(O)S1 | CC(=O)c1cc(N)c(O)s1 | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 157.194 | 40.4007 | 1.2385 | 4 | 2 | 17 | 63.32 |
NCCC(N)C1=CC=CS1 | NCCC(N)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 156.254 | 44.9188 | 1.0967 | 3 | 2 | 22 | 52.04 |
CN1CC1C1=CNC(=O)S1 | CN1CC1c1c[nH]c(=O)s1 | false | CC1CCC(C2CC2C)C1 | O=c1[nH]cc(C2CN2)s1 | 156.21 | 40.3107 | 0.4229 | 3 | 1 | 18 | 35.87 |
CC1N(CC=C)CS1(=O)=O | C=CCN1CS(=O)(=O)C1C | false | CCCC1CC(C)(C)C1C | O=S1(=O)CNC1 | 161.226 | 40.1518 | 0.2063 | 3 | 0 | 21 | 37.38 |
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