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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=NC2=C(NC(=N)O2)S1 | Cc1nc2oc(=N)[nH]c2s1 | false | CC1CC2CC(C)CC2C1 | N=c1[nH]c2scnc2o1 | 155.182 | 36.8284 | 1.00529 | 4 | 2 | 15 | 65.67 |
CN1C=CC(C)=NNC1=S | CC1=NNC(=S)N(C)C=C1 | false | CC1CCC(C)C(C)CC1 | S=C1NC=CC=NN1 | 155.226 | 45.7457 | 0.6959 | 2 | 1 | 19 | 27.63 |
CC1NCC(=O)NS1(=O)=O | CC1NCC(=O)NS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | O=C1CNCS(=O)(=O)N1 | 164.186 | 34.5272 | -1.6184 | 4 | 2 | 18 | 75.27 |
O=C1OCC1C1=CSC=N1 | O=C1OCC1c1cscn1 | false | CC1CCC1C1CCCC1 | O=C1OCC1c1cscn1 | 155.178 | 35.814 | 0.7835 | 4 | 0 | 15 | 39.19 |
CC1(CNS(=O)(=O)N1)C#C | C#CC1(C)CNS(=O)(=O)N1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)NCCN1 | 160.198 | 37.2962 | -1.1841 | 2 | 2 | 18 | 58.2 |
C=C1CN2SC(=N)N=C2O1 | C=C1Cn2sc(=N)nc2O1 | false | CC1CC2CC(C)CC2C1 | C=C1Cn2sc(=N)nc2O1 | 155.182 | 35.7267 | 0.33017 | 5 | 1 | 15 | 50.9 |
CC1=CCS(=O)(=O)NNC1 | CC1=CCS(=O)(=O)NNC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CC=CCNN1 | 162.214 | 38.6822 | -0.6297 | 3 | 2 | 20 | 58.2 |
CC=CC1=NSC(C=O)=C1 | CC=Cc1cc(C=O)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 153.206 | 42.2095 | 1.9887 | 3 | 0 | 17 | 29.96 |
CC1=C2NCC2=C(S1)C#N | Cc1sc(C#N)c2c1NC2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CN2 | 150.206 | 41.0977 | 1.8537 | 3 | 1 | 16 | 35.82 |
CC(C)(O)C1OCS1(=O)=O | CC(C)(O)C1OCS1(=O)=O | true | CC(C)(C)C1CCC1(C)C | O=S1(=O)COC1 | 166.198 | 34.9576 | -0.5141 | 4 | 1 | 20 | 63.6 |
OC(C=C)C#CS(O)(=O)=O | C=CC(O)C#CS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 162.166 | 35.5284 | -0.618 | 3 | 2 | 16 | 74.6 |
|
CN1CC2C(N)C2NC1=S | CN1CC2C(N)C2NC1=S | true | CC1CC2C(C)C2CC1C | S=C1NCC2CC2N1 | 157.242 | 43.6171 | -0.868 | 2 | 2 | 21 | 41.29 |
NC1=NSC2=C1C1OC1C2 | Nc1nsc2c1C1OC1C2 | false | CC1CCC2CC3CC3C12 | c1nsc2c1C1OC1C2 | 154.194 | 37.8444 | 0.7213 | 4 | 1 | 16 | 51.44 |
CC1(CNC1)S(=O)(=O)NO | CC1(S(=O)(=O)NO)CNC1 | false | CCC(C)(C)C1(C)CCC1 | C1CNC1 | 166.202 | 35.1167 | -1.3431 | 4 | 3 | 20 | 78.43 |
O=S1(=O)NCC(CC#C)=C1 | C#CCC1=CS(=O)(=O)NC1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCN1 | 157.194 | 38.4555 | -0.1734 | 2 | 1 | 17 | 46.17 |
CNCCN1CCNC1=S | CNCCN1CCNC1=S | true | CCCCC1CCCC1C | S=C1NCCN1 | 159.258 | 46.1004 | -0.6041 | 2 | 2 | 23 | 27.3 |
CCC1C(NS1(=O)=O)C#C | C#CC1NS(=O)(=O)C1CC | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 159.21 | 38.7555 | -0.3002 | 2 | 1 | 19 | 46.17 |
CNN1C=C(CO)SC1=N | CNn1cc(CO)sc1=N | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 159.214 | 39.3712 | -0.30533 | 5 | 3 | 19 | 61.04 |
NC(=S)NCC(=O)C1CN1 | NC(=S)NCC(=O)C1CN1 | true | CC(C)CCC(C)C1CC1 | C1CN1 | 159.214 | 41.5858 | -1.6395 | 3 | 3 | 19 | 77.06 |
CN1CCC=NOS1(=O)=O | CN1CCC=NOS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)NCCC=NO1 | 164.186 | 35.7438 | -0.4309 | 4 | 0 | 18 | 58.97 |
C=C1C=NC2=NSC(=O)N12 | C=c1cnc2nsc(=O)n12 | false | CC1CCC2CCC(C)C12 | C=c1cnc2nsc(=O)n12 | 153.166 | 37.874 | -0.7198 | 5 | 0 | 13 | 47.26 |
OCC1=NC=C2SC=NN12 | OCc1ncc2scnn12 | false | CCC1CCC2CCCC12 | c1nn2cncc2s1 | 155.182 | 36.7868 | 0.2831 | 5 | 1 | 15 | 50.42 |
CC1=CN=CC2=C1SN=C2 | Cc1cncc2cnsc12 | false | CC1CCCC2CCCC12 | c1cc2sncc2cn1 | 150.206 | 42.152 | 1.99972 | 3 | 0 | 16 | 25.78 |
CC1(CN1)S(=O)(=O)CC=C | C=CCS(=O)(=O)C1(C)CN1 | false | CCCC(C)(C)C1(C)CC1 | C1CN1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 56.08 |
CCC1=CNS(=O)(=O)C1N | CCC1=CNS(=O)(=O)C1N | true | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CN1 | 162.214 | 38.4049 | -0.5019 | 3 | 2 | 20 | 72.19 |
CC1=CSC(NC2CC2)=N1 | Cc1csc(NC2CC2)n1 | false | CC1CCC(CC2CC2)C1 | c1csc(NC2CC2)n1 | 154.238 | 43.4957 | 2.02582 | 3 | 1 | 20 | 24.92 |
O=S1(=O)CC(C#N)C2CN12 | N#CC1CS(=O)(=O)N2CC12 | false | CCC1CC(C)(C)C2CC12 | O=S1(=O)CCC2CN21 | 158.182 | 33.3838 | -0.84622 | 3 | 0 | 16 | 60.94 |
O=S1(=O)NC=CC11COC1 | O=S1(=O)NC=CC12COC2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)NC=CC12COC2 | 161.182 | 34.7455 | -0.7979 | 3 | 1 | 17 | 55.4 |
CC1CCOC2=NSN=C12 | CC1CCOc2nsnc21 | false | CC1CCCC2CCCC12 | C1COc2nsnc2C1 | 156.21 | 38.436 | 1.4241 | 4 | 0 | 18 | 35.01 |
CC#CC1=C(C)SC=C1Cl | CC#Cc1c(Cl)csc1C | false | CCCC1C(C)CCC1C | c1ccsc1 | 170.664 | 46.618 | 3.08132 | 1 | 0 | 17 | 0 |
OCC1CS(=O)(=O)C1CO | O=S1(=O)CC(CO)C1CO | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 166.198 | 35.2364 | -1.6158 | 4 | 2 | 20 | 74.6 |
C=C1CC=CC2=CSC=C12 | C=C1CC=Cc2cscc21 | false | CC1CCCC2CCCC12 | C=C1CC=Cc2cscc21 | 148.23 | 47.004 | 3.1782 | 1 | 0 | 18 | 0 |
NC12C(O)C1CNS2(=O)=O | NC12C(O)C1CNS2(=O)=O | true | CC1C2CCC(C)(C)C12C | O=S1(=O)NCC2CC21 | 164.186 | 33.3377 | -2.4349 | 4 | 3 | 18 | 92.42 |
NC1=CN2SC(O)=CC2=N1 | Nc1cn2sc(O)cc2n1 | false | CC1CC2CC(C)CC2C1 | c1cn2sccc2n1 | 155.182 | 39.1462 | 0.6836 | 5 | 2 | 15 | 63.55 |
CCC1=CSC(O)=C1C=C | C=Cc1c(CC)csc1O | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.234 | 45.4528 | 2.6591 | 2 | 1 | 20 | 20.23 |
NC1=CC(CC(O)=O)=CS1 | Nc1cc(CC(=O)O)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 157.194 | 40.0712 | 0.9574 | 3 | 2 | 17 | 63.32 |
CC1=CN=C(S1)C1(C)CC1 | Cc1cnc(C2(C)CC2)s1 | false | CC1CCC(C2(C)CC2)C1 | c1csc(C2CC2)n1 | 153.25 | 43.437 | 2.50302 | 2 | 0 | 21 | 12.89 |
COC=CCC1=NSC=C1 | COC=CCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.222 | 41.967 | 1.8457 | 3 | 0 | 19 | 22.12 |
CC=C(C)N1SN=CC1=N | CC=C(C)n1sncc1=N | false | CCC(C)C1CCCC1C | N=c1cns[nH]1 | 155.226 | 41.5797 | 1.30477 | 4 | 1 | 19 | 41.67 |
CCS(=O)(=O)C1(O)CC1O | CCS(=O)(=O)C1(O)CC1O | true | CCC(C)(C)C1(C)CC1C | C1CC1 | 166.198 | 35.0344 | -1.1257 | 4 | 2 | 20 | 74.6 |
CCC1=NN2CCC2=C1Cl | CCc1nn2c(c1Cl)CC2 | false | CCC1CC2CCC2C1C | c1cc2n(n1)CC2 | 156.616 | 40.319 | 1.655 | 2 | 0 | 19 | 17.82 |
CN1C=CC(Cl)=C(N)C1=N | Cn1ccc(Cl)c(N)c1=N | false | CC1CCC(C)C(C)C1C | N=c1cccc[nH]1 | 157.604 | 40.6901 | 0.74017 | 3 | 2 | 18 | 54.8 |
COC(C)(C)C1=NSC=C1 | COC(C)(C)c1ccsn1 | false | CCC(C)(C)C1CCCC1 | c1cnsc1 | 157.238 | 42.149 | 2.0246 | 3 | 0 | 21 | 22.12 |
O=S1(=O)NC2CC1CC=C2 | O=S1(=O)NC2C=CCC1C2 | false | CC1(C)CC2CCCC1C2 | O=S1(=O)NC2C=CCC1C2 | 159.21 | 38.0055 | 0.0066 | 2 | 1 | 19 | 46.17 |
CCN1SC(CO)=CC1=N | CCn1sc(CO)cc1=N | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 158.226 | 39.7605 | 0.54127 | 4 | 2 | 20 | 49.01 |
COC1=C(CN)SC=C1O | COc1c(O)csc1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 159.21 | 40.4272 | 0.921 | 4 | 2 | 19 | 55.48 |
CC(C)C(=C)C1=CC=CS1 | C=C(c1cccs1)C(C)C | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 152.262 | 48.191 | 3.4173 | 1 | 0 | 22 | 0 |
CC(C)(O)C1=NC(=N)SN1 | CC(C)(O)c1nc(=N)s[nH]1 | false | CC1CCC(C(C)(C)C)C1 | N=c1nc[nH]s1 | 159.214 | 37.5642 | 0.17807 | 4 | 3 | 19 | 72.76 |
CCC1=CC(Cl)=CC=C1O | CCc1cc(Cl)ccc1O | false | CCC1CC(C)CCC1C | c1ccccc1 | 156.612 | 42.4948 | 2.608 | 1 | 1 | 19 | 20.23 |
OC1=C(Cl)C=C(S1)C1CC1 | Oc1sc(C2CC2)cc1Cl | false | CC1CC(C2CC2)CC1C | c1csc(C2CC2)c1 | 174.652 | 42.9688 | 2.9845 | 2 | 1 | 17 | 20.23 |
CC1(CS(=O)(=O)N1)C1CN1 | CC1(C2CN2)CS(=O)(=O)N1 | false | CC1(C)CC(C)(C2CC2)C1 | O=S1(=O)CC(C2CN2)N1 | 162.214 | 37.1182 | -1.3501 | 3 | 2 | 20 | 68.11 |
CNC1=C(CN)SC(C)=C1 | CNc1cc(C)sc1CN | false | CCC1CC(C)CC1CC | c1ccsc1 | 156.254 | 46.4941 | 1.55692 | 3 | 2 | 22 | 38.05 |
CC(CNS(C)(=O)=O)C=C | C=CC(C)CNS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 163.242 | 42.2075 | 0.3577 | 2 | 1 | 23 | 46.17 |
|
CC#CC1C=COS1(=O)=O | CC#CC1C=COS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=CO1 | 158.178 | 36.3828 | 0.252 | 3 | 0 | 16 | 43.37 |
NN1C=CCC(=C)NC1=S | C=C1CC=CN(N)C(=S)N1 | false | CC1CCCC(C)C(C)C1 | C=C1CC=CNC(=S)N1 | 155.226 | 44.6571 | 0.4677 | 2 | 2 | 19 | 41.29 |
NC1=NSC2=C1OCCN2 | Nc1nsc2c1OCCN2 | false | CC1CCC2CCCCC12 | c1nsc2c1OCCN2 | 157.198 | 40.5111 | 0.5296 | 5 | 2 | 17 | 60.17 |
CC1(O)C(=C)CNS1(=O)=O | C=C1CNS(=O)(=O)C1(C)O | false | CC1CCC(C)(C)C1(C)C | C=C1CNS(=O)(=O)C1 | 163.198 | 36.6863 | -0.8159 | 3 | 2 | 19 | 66.4 |
CC1CCC=CS(=O)(=O)N1 | CC1CCC=CS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCCCN1 | 161.226 | 39.8915 | 0.6018 | 2 | 1 | 21 | 46.17 |
CC(N)CC1=C(O)N=NS1 | CC(N)Cc1snnc1O | false | CC(C)CC1CCCC1C | c1csnn1 | 159.214 | 38.9272 | 0.1334 | 5 | 2 | 19 | 72.03 |
COC1=CC(C=NN)=NS1 | COc1cc(C=NN)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 157.198 | 40.4474 | 0.4443 | 5 | 1 | 17 | 60.5 |
O=S1(=O)NNCC(N1)C#C | C#CC1CNNS(=O)(=O)N1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)NCCNN1 | 161.186 | 35.8149 | -2.0696 | 3 | 3 | 17 | 70.23 |
ClC1=C(CC=C)NOC1=N | C=CCc1[nH]oc(=N)c1Cl | false | CCCC1CCC(C)C1C | N=c1cc[nH]o1 | 158.588 | 37.8244 | 1.46907 | 2 | 2 | 17 | 52.78 |
CC(O)CN=C1NC=CS1 | CC(O)CN=c1[nH]ccs1 | false | CC(C)CCC1CCCC1 | N=c1[nH]ccs1 | 158.226 | 40.7805 | 0.3577 | 3 | 2 | 20 | 48.38 |
CS(=O)(=O)C1CC2CC2O1 | CS(=O)(=O)C1CC2CC2O1 | true | CC(C)(C)C1CC2CC2C1 | C1CC2CC2O1 | 162.21 | 36.2288 | 0.1659 | 3 | 0 | 20 | 43.37 |
OS(=O)(=O)CC(C=O)C#C | C#CC(C=O)CS(=O)(=O)O | false | CCC(CC)CC(C)(C)C | 162.166 | 34.8026 | -0.6775 | 3 | 1 | 16 | 71.44 |
|
O=S1(=O)C2CC2C=C1C#C | C#CC1=CC2CC2S1(=O)=O | false | CCC1CC2CC2C1(C)C | O=S1(=O)C=CC2CC21 | 154.19 | 37.7308 | 0.3204 | 2 | 0 | 16 | 34.14 |
CC(C)=C1NC(=S)N2CC12 | CC(C)=C1NC(=S)N2CC12 | true | CC(C)C1CC(C)C2CC12 | C=C1NC(=S)N2CC12 | 154.238 | 44.6017 | 0.8526 | 1 | 1 | 20 | 15.04 |
OC1CC(=O)C2=NSC=C12 | O=C1CC(O)c2csnc21 | false | CC1CC(C)C2CCCC12 | O=C1CCc2csnc21 | 155.178 | 36.0213 | 0.7629 | 4 | 1 | 15 | 50.19 |
CC1NCC2=C1OC=C2Cl | CC1NCc2c(Cl)coc21 | false | CC1CCC2C(C)CCC12 | c1cc2c(o1)CNC2 | 157.6 | 38.9727 | 2.0972 | 2 | 1 | 18 | 25.17 |
CON=CC(=C)S(C)(=O)=O | C=C(C=NOC)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 163.198 | 39.4848 | 0.1769 | 4 | 0 | 19 | 55.73 |
|
CCNC1CC1S(O)(=O)=O | CCNC1CC1S(=O)(=O)O | false | CCCC1CC1C(C)(C)C | C1CC1 | 165.214 | 37.4183 | -0.3754 | 3 | 2 | 21 | 66.4 |
C1C2CC3=NSN=C3CC12 | C1c2nsnc2CC2CC12 | false | C1CC2CC3CC3CC2C1 | C1c2nsnc2CC2CC12 | 152.222 | 38.914 | 1.2728 | 3 | 0 | 18 | 25.78 |
CC1=CC=C(S1)N=CNN | Cc1ccc(N=CNN)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.226 | 44.5311 | 1.17962 | 3 | 2 | 19 | 50.41 |
ON=CCCC1=CN=NS1 | ON=CCCc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 157.198 | 38.5085 | 0.9307 | 5 | 1 | 17 | 58.37 |
CCC1=CSC(OC=C)=N1 | C=COc1nc(CC)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.222 | 42.317 | 2.2278 | 3 | 0 | 19 | 22.12 |
CS(=O)(=O)C(O)C(=C)C=C | C=CC(=C)C(O)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 162.21 | 40.1876 | 0.0916 | 3 | 1 | 20 | 54.37 |
|
C(OC1=CN=CS1)C1CN1 | c1ncc(OCC2CN2)s1 | false | C1CCC(CCC2CC2)C1 | c1ncc(OCC2CN2)s1 | 156.21 | 39.3997 | 0.4937 | 4 | 1 | 18 | 44.06 |
CC1NNC(=S)NC1C#C | C#CC1NC(=S)NNC1C | false | CCC1CC(C)CCC1C | S=C1NCCNN1 | 155.226 | 44.0881 | -0.641 | 2 | 3 | 19 | 36.09 |
CNCC1=C(O)C=C(O)S1 | CNCc1sc(O)cc1O | false | CCCC1CC(C)CC1C | c1ccsc1 | 159.21 | 40.4123 | 0.8787 | 4 | 3 | 19 | 52.49 |
O=CC1=C(SC=C1)N1CC1 | O=Cc1ccsc1N1CC1 | false | CCC1CCCC1C1CC1 | c1csc(N2CC2)c1 | 153.206 | 41.9195 | 1.3806 | 3 | 0 | 17 | 20.08 |
CC#CC1=NC(C=O)=NS1 | CC#Cc1nc(C=O)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 152.178 | 37.8485 | 0.722 | 4 | 0 | 14 | 42.85 |
C1C2N1CCC1=C2SN=C1 | c1nsc2c1CCN1CC21 | false | C1CC2CCC3CC3C2C1 | c1nsc2c1CCN1CC21 | 152.222 | 40.132 | 1.0559 | 3 | 0 | 18 | 15.9 |
C=NN1CS(=O)(=O)CN=C1 | C=NN1C=NCS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CN=CNC1 | 161.186 | 38.5338 | -0.7243 | 5 | 0 | 17 | 62.1 |
CC1=CNC(=S)N(O)C1=C | C=C1C(C)=CNC(=S)N1O | false | CC1CCC(C)C(C)C1C | C=C1C=CNC(=S)N1 | 156.21 | 42.2562 | 0.9832 | 2 | 2 | 18 | 35.5 |
CC(N)=C1N=CNS1(=O)=O | CC(N)=C1N=CNS1(=O)=O | true | CC(C)C1CCCC1(C)C | C=C1N=CNS1(=O)=O | 161.186 | 37.4349 | -0.9046 | 4 | 2 | 17 | 84.55 |
OCCC1=CSC=C1C#C | C#Cc1cscc1CCO | false | CCCC1CCCC1CC | c1ccsc1 | 152.218 | 43.0438 | 1.2642 | 2 | 1 | 18 | 20.23 |
CCCC1=C(Cl)C=C(C)N1 | CCCc1[nH]c(C)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 157.644 | 44.5347 | 2.92902 | 0 | 1 | 22 | 15.79 |
CC(O)C1=NSC(=C1)C#C | C#Cc1cc(C(C)O)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 153.206 | 40.6828 | 1.1777 | 3 | 1 | 17 | 33.12 |
CN1N=CC(Cl)=C1C1CO1 | Cn1ncc(Cl)c1C1CO1 | false | CC1CCC(C)C1C1CC1 | c1cc(C2CO2)[nH]n1 | 158.588 | 36.911 | 1.1448 | 3 | 0 | 17 | 30.35 |
CC1NS(=O)(=O)NC(C)=C1 | CC1=CC(C)NS(=O)(=O)N1 | false | CC1CC(C)CC(C)(C)C1 | O=S1(=O)NC=CCN1 | 162.214 | 38.4102 | -0.2837 | 2 | 2 | 20 | 58.2 |
CC1=C(CN)SC(=N)N1O | Cc1c(CN)sc(=N)n1O | false | CCC1CC(C)C(C)C1C | N=c1[nH]ccs1 | 159.214 | 37.9766 | 0.03349 | 5 | 3 | 19 | 75.03 |
CC1=C(SN=N1)C(N)CO | Cc1nnsc1C(N)CO | false | CCC(C)C1CCCC1C | c1csnn1 | 159.214 | 38.6602 | -0.16138 | 5 | 2 | 19 | 72.03 |
NC(=S)NC1CC2CC2C1 | NC(=S)NC1CC2CC2C1 | true | CC(C)CC1CC2CC2C1 | C1CC2CC2C1 | 156.254 | 44.5401 | 0.6181 | 1 | 2 | 22 | 38.05 |
CC(C)(C)OC1=CC=NS1 | CC(C)(C)Oc1ccns1 | false | CC(C)(C)CC1CCCC1 | c1cnsc1 | 157.238 | 42.495 | 2.3204 | 3 | 0 | 21 | 22.12 |
CC#CC1=C(C)SC(O)=C1 | CC#Cc1cc(O)sc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 152.218 | 43.2728 | 2.13352 | 2 | 1 | 18 | 20.23 |
C1CNC(C1)C1=CSC=N1 | c1nc(C2CCCN2)cs1 | false | C1CCC(C2CCCC2)C1 | c1nc(C2CCCN2)cs1 | 154.238 | 42.0917 | 1.5676 | 3 | 1 | 20 | 24.92 |
CC1=C(C=CS1)C1CCO1 | Cc1sccc1C1CCO1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCO2)cs1 | 154.234 | 42.366 | 2.51792 | 2 | 0 | 20 | 9.23 |
CCCN1CC1S(O)(=O)=O | CCCN1CC1S(=O)(=O)O | false | CCCC1CC1C(C)(C)C | C1CN1 | 165.214 | 37.2006 | -0.0741 | 3 | 1 | 21 | 57.38 |
O=C1CNCC2=NSC=C12 | O=C1CNCc2nscc21 | false | CC1CCCC2CCCC12 | O=C1CNCc2nscc21 | 154.194 | 38.1512 | 0.429 | 4 | 1 | 16 | 41.99 |
CCNCC1=NNC(=O)S1 | CCNCc1n[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ncs1 | 159.214 | 40.1154 | -0.0591 | 4 | 2 | 19 | 57.78 |
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