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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OCS(=O)(=O)C1CNN=C1 | O=S(=O)(CO)C1C=NNC1 | false | CCC(C)(C)C1CCCC1 | C1=NNCC1 | 164.186 | 36.2883 | -1.6914 | 5 | 2 | 18 | 78.76 |
OC1C2NC2C2=C1C=NS2 | OC1c2cnsc2C2NC12 | false | CC1C2CCCC2C2CC12 | c1nsc2c1CC1NC21 | 154.194 | 36.7385 | 0.203 | 4 | 2 | 16 | 55.06 |
O=CS(=O)(=O)N=CN1CC1 | O=CS(=O)(=O)N=CN1CC1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 162.17 | 35.7353 | -1.1497 | 3 | 0 | 16 | 66.58 |
CNC1=C(SC=C1C)C=C | C=Cc1scc(C)c1NC | false | CCC1CCC(C)C1CC | c1ccsc1 | 153.25 | 48.6937 | 2.74122 | 2 | 1 | 21 | 12.03 |
OC1CC2=CSC(O)=C2C1 | Oc1scc2c1CC(O)C2 | false | CC1CC2CCC(C)C2C1 | c1scc2c1CCC2 | 156.206 | 39.3986 | 0.9132 | 3 | 2 | 18 | 40.46 |
O=S1(=O)C2OC2CC1C#N | N#CC1CC2OC2S1(=O)=O | false | CCC1CC2CC2C1(C)C | O=S1(=O)CCC2OC21 | 159.166 | 31.5988 | -0.57802 | 4 | 0 | 15 | 70.46 |
CC=CCC(C)S(C)(=O)=O | CC=CCC(C)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 162.254 | 43.7368 | 1.3857 | 2 | 0 | 24 | 34.14 |
|
CNCC1=CC(=CS1)C#N | CNCc1cc(C#N)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.222 | 41.7977 | 1.33918 | 3 | 1 | 18 | 35.82 |
N1N=CC=C1C1=CC=NS1 | c1cc(-c2ccns2)[nH]n1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2ccns2)[nH]n1 | 151.194 | 39.6957 | 1.5332 | 3 | 1 | 15 | 41.57 |
CNC1=NSC(CC=O)=C1 | CNc1cc(CC=O)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 156.21 | 41.4287 | 0.9262 | 4 | 1 | 18 | 41.99 |
CC=CCS(=O)(=O)C=CC | CC=CCS(=O)(=O)C=CC | true | CCCCC(C)(C)CCC | 160.238 | 43.4148 | 1.5109 | 2 | 0 | 22 | 34.14 |
|
COCS(=O)(=O)NCC#C | C#CCNS(=O)(=O)COC | false | CCCCC(C)(C)CCC | 163.198 | 37.6315 | -0.8571 | 3 | 1 | 19 | 55.4 |
|
O=CN1C=NCCNC1=S | O=CN1C=NCCNC1=S | true | CCC1CCCCCC1C | S=C1NC=NCCN1 | 157.198 | 41.8627 | -0.6388 | 3 | 1 | 17 | 44.7 |
CC(C)C1=CSC(CO)=C1 | CC(C)c1csc(CO)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 156.25 | 44.3308 | 2.3638 | 2 | 1 | 22 | 20.23 |
CC(C)OC1=NC(C)=NS1 | Cc1nsc(OC(C)C)n1 | false | CC(C)CC1CCC(C)C1 | c1ncsn1 | 158.226 | 40.41 | 1.63372 | 4 | 0 | 20 | 35.01 |
CN1CC2=NSC(CO)=C12 | CN1Cc2nsc(CO)c21 | false | CCC1CCC2CC(C)C12 | c1snc2c1NC2 | 156.21 | 40.1438 | 0.5852 | 4 | 1 | 18 | 36.36 |
CCC1=CCCN1C(N)=S | CCC1=CCCN1C(N)=S | true | CCC1CCCC1C(C)C | C1=CNCC1 | 156.254 | 46.4824 | 1.2296 | 1 | 1 | 22 | 29.26 |
CNS(=O)(=O)C(C)C(C)=C | C=C(C)C(C)S(=O)(=O)NC | false | CCC(C)(C)C(C)C(C)C | 163.242 | 42.2555 | 0.5002 | 2 | 1 | 23 | 46.17 |
|
CN=C1C=CSN1CCN | CN=c1ccsn1CCN | false | CCCC1CCCC1CC | N=c1ccs[nH]1 | 157.242 | 42.8504 | 0.0388 | 4 | 1 | 21 | 43.31 |
CC1CS(=O)(=O)N1C(C)=O | CC(=O)N1C(C)CS1(=O)=O | false | CC(C)C1C(C)CC1(C)C | O=S1(=O)CCN1 | 163.198 | 35.7688 | -0.4332 | 3 | 0 | 19 | 54.45 |
C=C1C=CC2=C1SC(=O)S2 | C=C1C=Cc2sc(=O)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1C=Cc2sc(=O)sc21 | 168.242 | 46.534 | 2.2098 | 3 | 0 | 14 | 17.07 |
CN1CCN(N2CC2)C1=S | CN1CCN(N2CC2)C1=S | true | CC1CCC(C2CC2)C1C | S=C1NCCN1N1CC1 | 157.242 | 43.507 | -0.2507 | 2 | 0 | 21 | 9.49 |
O=CC1NS(=O)(=O)C2CC12 | O=CC1NS(=O)(=O)C2CC12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)NCC2CC21 | 161.182 | 33.8025 | -1.1246 | 3 | 1 | 17 | 63.24 |
OCCCCS(=O)(=O)C#N | N#CS(=O)(=O)CCCCO | false | CCCCCC(C)(C)CC | 163.198 | 35.7196 | -0.34522 | 4 | 1 | 19 | 78.16 |
|
CC1ONS(=O)(=O)C1C=C | C=CC1C(C)ONS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)CCON1 | 163.198 | 36.5875 | -0.2059 | 3 | 1 | 19 | 55.4 |
CS(=O)(=O)C1OCC=CO1 | CS(=O)(=O)C1OC=CCO1 | false | CC(C)(C)C1CCCCC1 | C1=COCOC1 | 164.182 | 34.8088 | -0.1249 | 4 | 0 | 18 | 52.6 |
CCC1C2NNC(=S)NC12 | CCC1C2NNC(=S)NC12 | true | CCC1C2CCC(C)CC12 | S=C1NNC2CC2N1 | 157.242 | 43.3621 | -0.2543 | 2 | 3 | 21 | 36.09 |
NNC(=S)NC1CC1C=C | C=CC1CC1NC(=S)NN | false | CCC(C)CC1CC1CC | C1CC1 | 157.242 | 45.1488 | -0.1013 | 2 | 3 | 21 | 50.08 |
OC1=CC(Cl)=CC(=O)C=C1 | O=c1ccc(O)cc(Cl)c1 | false | CC1CCC(C)CC(C)C1 | O=c1cccccc1 | 156.568 | 39.3868 | 1.4058 | 2 | 1 | 15 | 37.3 |
CC1=C(N)C=C(OC=C)S1 | C=COc1cc(N)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 155.222 | 44.2934 | 2.16102 | 3 | 1 | 19 | 35.25 |
ClC1=C(SN=C1C=C)C=C | C=Cc1nsc(C=C)c1Cl | false | CCC1CCC(CC)C1C | c1cnsc1 | 171.652 | 47.306 | 3.0825 | 2 | 0 | 16 | 12.89 |
CCC1CC1(O)S(O)(=O)=O | CCC1CC1(O)S(=O)(=O)O | false | CCC1CC1(C)C(C)(C)C | C1CC1 | 166.198 | 34.8964 | -0.0073 | 3 | 2 | 20 | 74.6 |
CC1=NC(C#C)=C(S1)C#C | C#Cc1nc(C)sc1C#C | false | CCC1CC(C)CC1CC | c1cscn1 | 147.202 | 42.721 | 1.41412 | 2 | 0 | 15 | 12.89 |
CC12OS(=O)(=O)C1OC=C2 | CC12C=COC1S(=O)(=O)O2 | false | CC1(C)CC2(C)CCCC12 | O=S1(=O)OC2C=COC21 | 162.166 | 32.4228 | -0.0249 | 4 | 0 | 16 | 52.6 |
NC1=C2C=CON2C=C1Cl | Nc1c(Cl)cn2occc12 | false | CC1CC2CCCC2C1C | c1cc2ccon2c1 | 156.572 | 39.0854 | 1.7679 | 3 | 1 | 15 | 43.57 |
CCCN1CCOS1(=O)=O | CCCN1CCOS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)NCCO1 | 165.214 | 36.7358 | -0.0266 | 3 | 0 | 21 | 46.61 |
CC(NC1=NSN=C1)C#N | CC(C#N)Nc1cnsn1 | false | CCC(C)CC1CCCC1 | c1cnsn1 | 154.198 | 38.6067 | 0.86208 | 5 | 1 | 16 | 61.6 |
CS(=O)(=O)C1NCC2CC12 | CS(=O)(=O)C1NCC2CC21 | false | CC(C)(C)C1CCC2CC21 | C1NCC2CC12 | 161.226 | 38.2315 | -0.4036 | 3 | 1 | 21 | 46.17 |
ClC1=CSC2=C1C=NC2=N | N=C1N=Cc2c(Cl)csc21 | false | CC1CCC2C(C)CCC12 | N=C1N=Cc2ccsc21 | 170.624 | 43.7517 | 2.15937 | 2 | 1 | 13 | 36.21 |
O=CCS(=O)(=O)NCC#C | C#CCNS(=O)(=O)CC=O | false | CCCCC(C)(C)CCC | 161.182 | 36.6865 | -1.2621 | 3 | 1 | 17 | 63.24 |
|
OC1=C2CNC(C=C2)=C1Cl | Oc1c2ccc(c1Cl)NC2 | false | CC1C2CCC(CC2)C1C | c1cc2ccc1CN2 | 155.584 | 40.4435 | 1.9711 | 2 | 2 | 16 | 32.26 |
CN(NC1=CSC=N1)C=O | CN(C=O)Nc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.198 | 39.5637 | 0.5582 | 4 | 1 | 17 | 45.23 |
COC1=CNC2=NSC=C12 | COc1c[nH]c2nscc12 | false | CCC1CCC2CCCC12 | c1cc2csnc2[nH]1 | 154.194 | 40.5227 | 1.633 | 3 | 1 | 16 | 37.91 |
CC1=CSC=C1CNC=O | Cc1cscc1CNC=O | false | CCCCC1CCCC1C | c1ccsc1 | 155.222 | 41.9597 | 1.30252 | 2 | 1 | 19 | 29.1 |
CC(C)OC1=C(N)SC=N1 | CC(C)Oc1ncsc1N | false | CC(C)CC1CCCC1C | c1cscn1 | 158.226 | 42.2904 | 1.5125 | 4 | 1 | 20 | 48.14 |
C=CC1OCS(=O)(=O)CO1 | C=CC1OCS(=O)(=O)CO1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)COCOC1 | 164.182 | 34.8088 | -0.1249 | 4 | 0 | 18 | 52.6 |
NC1C(=O)NC2=C1C=CS2 | NC1C(=O)Nc2sccc21 | false | CC1CC2CCCC2C1C | O=C1Cc2ccsc2N1 | 154.194 | 39.8771 | 0.7 | 3 | 2 | 16 | 55.12 |
OC1=CN=NC(=N)C=C1Cl | N=c1cc(Cl)c(O)cnn1 | false | CC1CCCC(C)C(C)C1 | N=c1ccccnn1 | 157.56 | 34.5615 | 0.31507 | 4 | 2 | 14 | 69.86 |
C1CC1C=CC1=NN=NS1 | C(=CC1CC1)c1nnns1 | false | C1CCC(CCC2CC2)C1 | C(=CC1CC1)c1nnns1 | 153.21 | 39.462 | 1.3563 | 4 | 0 | 17 | 38.67 |
O=C1C2(CC2)CCS1(=O)=O | O=C1C2(CC2)CCS1(=O)=O | true | CC1C(C)(C)CCC12CC2 | O=C1C2(CC2)CCS1(=O)=O | 160.194 | 35.0778 | 0.1117 | 3 | 0 | 18 | 51.21 |
O=C1NSC(C=CC#C)=N1 | C#CC=Cc1nc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ncs[nH]1 | 152.178 | 40.6017 | 0.4778 | 3 | 1 | 14 | 45.75 |
CC#CC1=C(N)SC(=N)N1 | CC#Cc1[nH]c(=N)sc1N | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 153.21 | 41.4888 | 0.50927 | 3 | 3 | 17 | 65.66 |
O=C1NC(=S)NN2CCC12 | O=C1NC(=S)NN2CCC12 | true | CC1CC(C)C2CCC2C1 | O=C1NC(=S)NN2CCC12 | 157.198 | 38.9874 | -1.02 | 3 | 2 | 17 | 44.37 |
COS(=O)(=O)C(=C)C(C)N | C=C(C(C)N)S(=O)(=O)OC | false | CCC(C)(C)C(C)C(C)C | 165.214 | 38.7182 | -0.1765 | 4 | 1 | 21 | 69.39 |
|
CN1CC2(CO2)S(=O)(=O)C1 | CN1CC2(CO2)S(=O)(=O)C1 | true | CC1CC(C)(C)C2(CC2)C1 | O=S1(=O)CNCC12CO2 | 163.198 | 35.0998 | -0.9694 | 4 | 0 | 19 | 49.91 |
O=CC1OC1C1=NC=CS1 | O=CC1OC1c1nccs1 | false | CCC1CC1C1CCCC1 | c1csc(C2CO2)n1 | 155.178 | 35.792 | 0.7819 | 4 | 0 | 15 | 42.49 |
COS(=O)(=O)C=CCC#C | C#CCC=CS(=O)(=O)OC | false | CCCCCC(C)(C)CC | 160.194 | 38.5188 | 0.4996 | 3 | 0 | 18 | 43.37 |
|
CN(C=C)C(=S)NCC=C | C=CCNC(=S)N(C)C=C | false | CCCCC(C)C(C)CC | 156.254 | 48.7577 | 1.1222 | 1 | 1 | 22 | 15.27 |
|
NS(=O)(=O)C1(CC=C)CO1 | C=CCC1(S(N)(=O)=O)CO1 | false | CCCC1(C(C)(C)C)CC1 | C1CO1 | 163.198 | 36.6042 | -0.4225 | 3 | 1 | 19 | 72.69 |
OC1C=CN2C1CNC2=S | OC1C=CN2C(=S)NCC12 | false | CC1CCC2C(C)CCC12 | S=C1NCC2CC=CN12 | 156.21 | 41.3745 | -0.5667 | 2 | 2 | 18 | 35.5 |
OCC1CC2=NSC=C2O1 | OCC1Cc2nscc2O1 | false | CCC1CC2CCCC2C1 | c1snc2c1OCC2 | 157.194 | 37.3198 | 0.4389 | 4 | 1 | 17 | 42.35 |
CNCC1=NN(C)C(=O)S1 | CNCc1nn(C)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1[nH]ncs1 | 159.214 | 40.1187 | -0.4388 | 5 | 1 | 19 | 46.92 |
CNC(=S)N1C=COC=C1 | CNC(=S)N1C=COC=C1 | true | CCC(C)C1CCCCC1 | C1=COC=CN1 | 156.21 | 42.8617 | 0.7653 | 2 | 1 | 18 | 24.5 |
O=CC1=CNC(=S)NC=N1 | O=CC1=CNC(=S)NC=N1 | true | CCC1CCCC(C)CC1 | S=C1NC=CN=CN1 | 155.182 | 41.5084 | -0.4673 | 3 | 2 | 15 | 53.49 |
OC1=CSN=C1C(=C)C=O | C=C(C=O)c1nscc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 155.178 | 38.8768 | 1.0608 | 4 | 1 | 15 | 50.19 |
CC=NN=CS(=O)(=O)C=C | C=CS(=O)(=O)C=NN=CC | false | CCCCCC(C)(C)CC | 160.198 | 41.7748 | 0.5787 | 4 | 0 | 18 | 58.86 |
|
CC(NC(N)=S)C1CC1N | CC(NC(N)=S)C1CC1N | true | CC(C)CC(C)C1CC1C | C1CC1 | 159.258 | 45.4655 | -0.4447 | 2 | 3 | 23 | 64.07 |
COC1CC2=NSC(C)=C12 | COC1Cc2nsc(C)c21 | false | CCC1CC2CCC(C)C12 | c1snc2c1CC2 | 155.222 | 40.305 | 1.69512 | 3 | 0 | 19 | 22.12 |
CCC1CC(=O)N1C(N)=S | CCC1CC(=O)N1C(N)=S | true | CCC1CC(C)C1C(C)C | O=C1CCN1 | 158.226 | 42.3274 | 0.2409 | 2 | 1 | 20 | 46.33 |
S=C1NCCCCC=NN1 | S=C1NCCCCC=NN1 | true | CC1CCCCCCCC1 | S=C1NCCCCC=NN1 | 157.242 | 46.0794 | 0.6202 | 2 | 2 | 21 | 36.42 |
CC1=NOC2=C1SC(=N)N2 | Cc1noc2[nH]c(=N)sc12 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2oncc2s1 | 155.182 | 36.8284 | 1.00529 | 4 | 2 | 15 | 65.67 |
CNC1C(C)(C)NS1(=O)=O | CNC1C(C)(C)NS1(=O)=O | true | CCC1C(C)(C)CC1(C)C | O=S1(=O)CCN1 | 164.23 | 38.9822 | -0.7565 | 3 | 2 | 22 | 58.2 |
CCCS(=O)(=O)C=C(C)N | CCCS(=O)(=O)C=C(C)N | true | CCCC(C)(C)CC(C)C | 163.242 | 42.0222 | 0.6312 | 3 | 1 | 23 | 60.16 |
|
CC1(O)CCC2=NSC=C12 | CC1(O)CCc2nscc21 | false | CC1(C)CCC2CCCC21 | c1snc2c1CCC2 | 155.222 | 40.0058 | 1.2968 | 3 | 1 | 19 | 33.12 |
NC1=C(OC=C1Cl)C1CC1 | Nc1c(Cl)coc1C1CC1 | false | CC1CCC(C2CC2)C1C | c1coc(C2CC2)c1 | 157.6 | 40.1054 | 2.3926 | 2 | 1 | 18 | 39.16 |
CC1(C)OS(=O)(=O)C1C#N | CC1(C)OS(=O)(=O)C1C#N | true | CCC1C(C)(C)CC1(C)C | O=S1(=O)CCO1 | 161.182 | 33.4848 | 0.01718 | 4 | 0 | 17 | 67.16 |
CC1=CC2=C(NC=C2Cl)S1 | Cc1cc2c(Cl)c[nH]c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2[nH]1 | 171.652 | 45.9227 | 3.19122 | 1 | 1 | 16 | 15.79 |
N=CNC1=NSC(C=O)=C1 | N=CNc1cc(C=O)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 155.182 | 39.9079 | 0.97457 | 4 | 2 | 15 | 65.84 |
CC1OS(=O)(=O)C1N(C)C | CC1OS(=O)(=O)C1N(C)C | true | CC(C)C1C(C)CC1(C)C | O=S1(=O)CCO1 | 165.214 | 36.9418 | -0.3774 | 4 | 0 | 21 | 46.61 |
N=C1NC2=C(NCCO2)S1 | N=c1[nH]c2c(s1)NCCO2 | false | CC1CC2CCCCC2C1 | N=c1[nH]c2c(s1)NCCO2 | 157.198 | 38.5091 | 0.35997 | 4 | 3 | 17 | 60.9 |
CC1OC(C(C)=O)S1(=O)=O | CC(=O)C1OC(C)S1(=O)=O | false | CC(C)C1CC(C)C1(C)C | O=S1(=O)COC1 | 164.182 | 33.9358 | -0.3075 | 4 | 0 | 18 | 60.44 |
CC1NC2=NSC(C=C)=C12 | C=Cc1snc2c1C(C)N2 | false | CCC1CCC2CC(C)C12 | c1snc2c1CN2 | 152.222 | 44.2427 | 2.2726 | 3 | 1 | 18 | 24.92 |
NS(=O)(=O)C1=NCC2CN12 | NS(=O)(=O)C1=NCC2CN12 | true | CC(C)(C)C1CCC2CC21 | C1=NCC2CN12 | 161.186 | 35.9032 | -1.6713 | 4 | 1 | 17 | 75.53 |
CC(=C)NS(=O)(=O)C1CN1 | C=C(C)NS(=O)(=O)C1CN1 | false | CC(C)CC(C)(C)C1CC1 | C1CN1 | 162.214 | 38.6602 | -0.6313 | 3 | 2 | 20 | 68.11 |
CC1C2CC3=C(N=CS3)C12 | CC1C2Cc3scnc3C12 | false | CC1C2CC3CCCC3C12 | c1nc2c(s1)CC1CC21 | 151.234 | 41.213 | 2.0487 | 2 | 0 | 19 | 12.89 |
NCC(NC(=S)NO)C=C | C=CC(CN)NC(=S)NO | false | CCC(C)CC(CC)CC | 161.23 | 43.6953 | -0.647 | 3 | 4 | 21 | 70.31 |
|
CN1NC(C)(C)CS1(=O)=O | CN1NC(C)(C)CS1(=O)=O | true | CC1CC(C)(C)CC1(C)C | O=S1(=O)CCNN1 | 164.23 | 38.7645 | -0.4552 | 3 | 1 | 22 | 49.41 |
CC1CN1C1=CNC(=O)S1 | CC1CN1c1c[nH]c(=O)s1 | false | CC1CCC(C2CC2C)C1 | O=c1[nH]cc(N2CC2)s1 | 156.21 | 41.7477 | 0.6449 | 3 | 1 | 18 | 35.87 |
O=S1(=O)NC2CC1NN=C2 | O=S1(=O)NC2C=NNC1C2 | false | CC1(C)CC2CCCC1C2 | O=S1(=O)NC2C=NNC1C2 | 161.186 | 35.8762 | -1.4068 | 4 | 2 | 17 | 70.56 |
NC(=CC=O)C1=CN=NS1 | NC(=CC=O)c1cnns1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 155.182 | 38.1374 | 0.0366 | 5 | 1 | 15 | 68.87 |
NC(=S)NOC(C=C)C=C | C=CC(C=C)ONC(N)=S | false | CCC(CC)CCC(C)C | 158.226 | 45.1881 | 0.4918 | 2 | 2 | 20 | 47.28 |
|
C=CC1=NSC2=C1C=NS2 | C=Cc1nsc2sncc12 | false | CCC1CCC2CCCC12 | c1nsc2sncc12 | 168.246 | 45.383 | 2.3958 | 4 | 0 | 14 | 25.78 |
S=C1NCC2=CC=CCN12 | S=C1NCC2=CC=CCN12 | true | CC1CCC2CCCCC12 | S=C1NCC2=CC=CCN12 | 152.222 | 44.5297 | 0.6302 | 1 | 1 | 18 | 15.27 |
CN1NC(C)(C)CNC1=S | CN1NC(C)(C)CNC1=S | true | CC1CCC(C)(C)CC1C | S=C1NCCNN1 | 159.258 | 45.5784 | 0.0895 | 2 | 2 | 23 | 27.3 |
N#CC1=NN=C(S1)C1CN1 | N#Cc1nnc(C2CN2)s1 | false | CCC1CCC(C2CC2)C1 | c1nnc(C2CN2)s1 | 152.182 | 35.3677 | 0.05408 | 5 | 1 | 14 | 71.51 |
OS(=O)(=O)C1=CNCC1=C | C=C1CNC=C1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | C=C1C=CNC1 | 161.182 | 36.7743 | -0.125 | 3 | 2 | 17 | 66.4 |
CC1=CCN(C=O)C(=S)N1 | CC1=CCN(C=O)C(=S)N1 | true | CCC1CCC(C)CC1C | S=C1NC=CCN1 | 156.21 | 42.2607 | 0.2367 | 2 | 1 | 18 | 32.34 |
CC=C(C)C1COS1(=O)=O | CC=C(C)C1COS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCO1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CC1OC11CNNS1(=O)=O | CC1OC12CNNS2(=O)=O | false | CC1CC12CCCC2(C)C | O=S1(=O)NNCC12CO2 | 164.186 | 33.3362 | -1.461 | 4 | 2 | 18 | 70.73 |
COC=C1NC(=S)NC1=N | COC=C1NC(=S)NC1=N | true | CCCC1CC(C)CC1C | C=C1NC(=S)NC1=N | 157.198 | 41.6881 | -0.07083 | 3 | 3 | 17 | 57.14 |
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