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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
ClC1=CN(C=CC=C)N=C1 | C=CC=Cn1cc(Cl)cn1 | false | CCCCC1CCC(C)C1 | c1cn[nH]c1 | 154.6 | 42.764 | 2.1932 | 2 | 0 | 17 | 17.82 |
CNC(=S)NCC(=C)C=O | C=C(C=O)CNC(=S)NC | false | CCC(C)CCC(C)CC | 158.226 | 44.8644 | -0.1646 | 2 | 2 | 20 | 41.13 |
|
CC1N(CC=C1C)C(N)=S | CC1=CCN(C(N)=S)C1C | false | CC(C)C1CCC(C)C1C | C1=CCNC1 | 156.254 | 46.7104 | 0.8804 | 1 | 1 | 22 | 29.26 |
CC1=NSC=C1C(=N)NO | Cc1nscc1C(=N)NO | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.198 | 38.6019 | 0.75569 | 4 | 3 | 17 | 69 |
NC(=S)N1NCC=CC1=C | C=C1C=CCNN1C(N)=S | false | CC(C)C1CCCCC1C | C=C1C=CCNN1 | 155.226 | 44.9071 | 0.1201 | 2 | 2 | 19 | 41.29 |
COC1C(=C)OCS1(=O)=O | C=C1OCS(=O)(=O)C1OC | false | CCC1C(C)CCC1(C)C | C=C1CS(=O)(=O)CO1 | 164.182 | 34.8088 | -0.1249 | 4 | 0 | 18 | 52.6 |
CNN1C=CCN(O)C1=S | CNN1C=CCN(O)C1=S | true | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 159.214 | 41.1292 | -0.0738 | 3 | 2 | 19 | 38.74 |
CC1NC1(CN)S(N)(=O)=O | CC1NC1(CN)S(N)(=O)=O | true | CCC1(C(C)(C)C)CC1C | C1CN1 | 165.218 | 37.4903 | -2.0784 | 4 | 3 | 21 | 108.12 |
CCC1=C(C)C(C=O)=NS1 | CCc1snc(C=O)c1C | false | CCC1CCC(CC)C1C | c1cnsc1 | 155.222 | 41.6165 | 1.82642 | 3 | 0 | 19 | 29.96 |
CC(=C)N1N=CC(Cl)=C1C | C=C(C)n1ncc(Cl)c1C | false | CC(C)C1CCC(C)C1C | c1cn[nH]c1 | 156.616 | 42.978 | 2.33552 | 2 | 0 | 19 | 17.82 |
CC1=CCC2=C1SC(=O)N2 | CC1=CCc2[nH]c(=O)sc21 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c(s1)C=CC2 | 153.206 | 42.2947 | 1.3958 | 2 | 1 | 17 | 32.86 |
O=S1(=O)CC2CC=NN2C1 | O=S1(=O)CC2CC=NN2C1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2CC=NN2C1 | 160.198 | 37.3898 | -0.5676 | 4 | 0 | 18 | 49.74 |
CC1C=NN(C(N)=S)C1=C | C=C1C(C)C=NN1C(N)=S | false | CC(C)C1CCC(C)C1C | C=C1CC=NN1 | 155.226 | 45.4204 | 0.6812 | 2 | 1 | 19 | 41.62 |
CC=NN1C=C(Cl)C=C1C | CC=Nn1cc(Cl)cc1C | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 156.616 | 43.743 | 2.30372 | 2 | 0 | 19 | 17.29 |
NCC1=C(Cl)C(CO)=CO1 | NCc1occ(CO)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 161.588 | 37.5322 | 0.884 | 3 | 2 | 18 | 59.39 |
CC12CN1CC1=NSN=C21 | CC12CN1Cc1nsnc12 | false | CC12CC1CC1CCCC12 | C1c2nsnc2C2CN12 | 153.21 | 37.671 | 0.5825 | 4 | 0 | 17 | 28.79 |
CC(=CCCN)S(O)(=O)=O | CC(=CCCN)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 165.214 | 38.977 | 0.1268 | 3 | 2 | 21 | 80.39 |
|
CC=NN(C(C)=O)C(N)=S | CC=NN(C(C)=O)C(N)=S | true | CCCC(C(C)C)C(C)C | 159.214 | 43.4714 | 0.0842 | 3 | 1 | 19 | 58.69 |
|
N#CC#CCC1=CN=NS1 | N#CC#CCc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 149.178 | 37.002 | 0.60758 | 4 | 0 | 13 | 49.57 |
O=C1C(CCS1(=O)=O)C#C | C#CC1CCS(=O)(=O)C1=O | false | CCC1CCC(C)(C)C1C | O=C1CCCS1(=O)=O | 158.178 | 35.7338 | -0.4191 | 3 | 0 | 16 | 51.21 |
OC1C(=C)N=CNS1(=O)=O | C=C1N=CNS(=O)(=O)C1O | false | CC1CCCC(C)(C)C1C | C=C1CS(=O)(=O)NC=N1 | 162.17 | 35.6943 | -1.2202 | 4 | 2 | 16 | 78.76 |
C=C1C=NC2=C1SC(=O)N2 | C=C1C=Nc2[nH]c(=O)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1C=Nc2[nH]c(=O)sc21 | 152.178 | 42.1257 | 1.1655 | 3 | 1 | 14 | 45.22 |
CCNS(=O)(=O)C#CC#C | C#CC#CS(=O)(=O)NCC | false | CCCCC(C)(C)CCC | 157.194 | 39.2055 | -0.4802 | 2 | 1 | 17 | 46.17 |
|
CC#CC1NC(=S)NC1=C | C=C1NC(=S)NC1C#CC | false | CCCC1CC(C)CC1C | C=C1CNC(=S)N1 | 152.222 | 45.2474 | 0.3697 | 1 | 2 | 18 | 24.06 |
C=C1CS(=O)(=O)C(O1)C#N | C=C1CS(=O)(=O)C(C#N)O1 | false | CCC1CC(C)CC1(C)C | C=C1CS(=O)(=O)CO1 | 159.166 | 33.4128 | -0.20522 | 4 | 0 | 15 | 67.16 |
NC1=NSC2=C(O)NC=C12 | Nc1nsc2c(O)[nH]cc12 | false | CC1CCC2C(C)CCC12 | c1nsc2c[nH]cc12 | 155.182 | 40.0479 | 0.9122 | 4 | 3 | 15 | 74.93 |
O=CC1CCS(=O)(=O)CC1 | O=CC1CCS(=O)(=O)CC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CCCCC1 | 162.21 | 37.4418 | 0.0101 | 3 | 0 | 20 | 51.21 |
CCCC1=C(SC=N1)C=C | C=Cc1scnc1CCC | false | CCCC1CCCC1CC | c1cscn1 | 153.25 | 46.2 | 2.7386 | 2 | 0 | 21 | 12.89 |
CCC1=CSC(O)=C1CN | CCc1csc(O)c1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 157.238 | 43.2532 | 1.4748 | 3 | 2 | 21 | 46.25 |
CC1=NOC(=O)C(C)=C1Cl | Cc1noc(=O)c(C)c1Cl | false | CC1CCC(C)C(C)C1C | O=c1cccno1 | 159.572 | 37.257 | 1.30504 | 3 | 0 | 16 | 43.1 |
O=CCC=CC1=CN=CS1 | O=CCC=Cc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.206 | 41.829 | 1.7453 | 3 | 0 | 17 | 29.96 |
OC(C=C)C1CNC(=S)N1 | C=CC(O)C1CNC(=S)N1 | false | CCC(C)C1CCC(C)C1 | S=C1NCCN1 | 158.226 | 43.7282 | -0.6204 | 2 | 3 | 20 | 44.29 |
CN(C)C(=S)NC(=C)C#C | C#CC(=C)NC(=S)N(C)C | false | CCC(C)CC(C)C(C)C | 154.238 | 47.3937 | 0.5694 | 1 | 1 | 20 | 15.27 |
|
NC1C2OC3=C(N=NS3)C12 | NC1C2Oc3snnc3C12 | false | CC1C2CC3CCCC3C12 | C1C2Oc3snnc3C12 | 155.182 | 35.0414 | -0.2764 | 5 | 1 | 15 | 61.03 |
CCC1=C(C)C=C(CN)S1 | CCc1sc(CN)cc1C | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 155.266 | 46.3254 | 2.07762 | 2 | 1 | 23 | 26.02 |
NC1=CSC2=C1C=CCO2 | Nc1csc2c1C=CCO2 | false | CC1CCC2CCCCC12 | C1=Cc2ccsc2OC1 | 153.206 | 43.2604 | 1.7359 | 3 | 1 | 17 | 35.25 |
OC1CCC1C1=CSC=C1 | OC1CCC1c1ccsc1 | false | CC1CCC1C1CCCC1 | c1cc(C2CCC2)cs1 | 154.234 | 42.3008 | 1.9864 | 2 | 1 | 20 | 20.23 |
CN=C1NC(=S)NCCO1 | CN=C1NC(=S)NCCO1 | true | CCC1CCCCC(C)C1 | N=C1NC(=S)NCCO1 | 159.214 | 43.0474 | -0.5335 | 3 | 2 | 19 | 45.65 |
CC(C)NC1=NSC=C1C | Cc1csnc1NC(C)C | false | CC(C)CC1CCCC1C | c1cnsc1 | 156.254 | 45.6097 | 2.27182 | 3 | 1 | 22 | 24.92 |
C=CC1=CCNS(=O)(=O)C1 | C=CC1=CCNS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=CCN1 | 159.21 | 40.0695 | 0.0318 | 2 | 1 | 19 | 46.17 |
CCN1CC1S(=O)(=O)NO | CCN1CC1S(=O)(=O)NO | true | CCC1CC1C(C)(C)CC | C1CN1 | 166.202 | 34.877 | -1.0434 | 4 | 2 | 20 | 69.41 |
CC1=C(Cl)C(=CN1O)C#C | C#Cc1cn(O)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 155.584 | 39.2985 | 1.66852 | 2 | 1 | 16 | 25.16 |
CCC1C2CN1CS2(=O)=O | CCC1C2CN1CS2(=O)=O | true | CCC1C2CC1C(C)(C)C2 | O=S1(=O)CN2CC1C2 | 161.226 | 38.3598 | -0.1649 | 3 | 0 | 21 | 37.38 |
CC1OCCC1S(O)(=O)=O | CC1OCCC1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | C1CCOC1 | 166.198 | 35.3676 | 0.0516 | 3 | 1 | 20 | 63.6 |
O=S1(=O)CC2CCC=CN12 | O=S1(=O)CC2CCC=CN21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2CCC=CN21 | 159.21 | 37.7878 | 0.3079 | 2 | 0 | 19 | 37.38 |
C1CC2C1N=C1SC=CN21 | C1=CN2C(=NC3CCC32)S1 | false | C1CC2CC3CCC3C2C1 | C1=CN2C(=NC3CCC32)S1 | 152.222 | 42.815 | 1.407 | 3 | 0 | 18 | 15.6 |
CC12COCC1S(=O)(=O)N2 | CC12COCC1S(=O)(=O)N2 | true | CC1(C)CC2(C)CCCC12 | O=S1(=O)NC2COCC21 | 163.198 | 35.0675 | -0.9231 | 3 | 1 | 19 | 55.4 |
NCC1=C2CCN2SC1=O | NCc1c2n(sc1=O)CC2 | false | CCC1C(C)CC2CCC21 | O=c1cc2n(s1)CC2 | 156.21 | 40.1744 | -0.0754 | 4 | 1 | 18 | 48.02 |
CC(C)N1CC1S(N)(=O)=O | CC(C)N1CC1S(N)(=O)=O | true | CC(C)C1CC1C(C)(C)C | C1CN1 | 164.23 | 38.7372 | -0.675 | 3 | 1 | 22 | 63.17 |
C#CC1COC2=NSN=C12 | C#CC1COc2nsnc21 | false | CCC1CCC2CCCC12 | C1Cc2nsnc2O1 | 152.178 | 36.978 | 0.6473 | 4 | 0 | 14 | 35.01 |
NC(=O)C1=NSC=C1C=C | C=Cc1csnc1C(N)=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 154.194 | 40.7229 | 0.885 | 3 | 1 | 16 | 55.98 |
CCC(OS(C)(=O)=O)=NN | CCC(=NN)OS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 166.202 | 37.8422 | -0.3552 | 5 | 1 | 20 | 81.75 |
|
CC1=CC(NCC#C)=NS1 | C#CCNc1cc(C)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 152.222 | 44.1737 | 1.49662 | 3 | 1 | 18 | 24.92 |
OCC=CC1=C(Cl)C=CS1 | OCC=Cc1sccc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 174.652 | 45.4488 | 2.407 | 2 | 1 | 17 | 20.23 |
CNC(=S)N1OC2CC1C2 | CNC(=S)N1OC2CC1C2 | true | CCC(C)C1CC2CC1C2 | C1C2CC1ON2 | 158.226 | 41.3917 | 0.2689 | 2 | 1 | 20 | 24.5 |
CC=CC1=NC(=N)N(O)S1 | CC=Cc1nc(=N)n(O)s1 | false | CCCC1CC(C)C(C)C1 | N=c1ncs[nH]1 | 157.198 | 37.8512 | 0.69447 | 5 | 2 | 17 | 61.9 |
C=C1C(=O)OC2=C1N=CS2 | C=C1C(=O)Oc2scnc21 | false | CC1CC2CCCC2C1C | C=C1C(=O)Oc2scnc21 | 153.162 | 36.783 | 1.0753 | 4 | 0 | 13 | 39.19 |
CNCC#CS(=O)(=O)OC | CNCC#CS(=O)(=O)OC | true | CCCCCC(C)(C)CC | 163.198 | 37.6315 | -0.8571 | 4 | 1 | 19 | 55.4 |
|
CNS(=O)(=O)NN=CC=C | C=CC=NNS(=O)(=O)NC | false | CCCCCC(C)(C)CC | 163.202 | 39.8042 | -0.788 | 3 | 2 | 19 | 70.56 |
|
CNC(=S)N1CC(CN)C1 | CNC(=S)N1CC(CN)C1 | true | CCC1CC(C(C)CC)C1 | C1CNC1 | 159.258 | 45.7751 | -0.6188 | 2 | 2 | 23 | 41.29 |
ON=CC#CC1=CC=NS1 | ON=CC#Cc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 152.178 | 39.2705 | 0.9546 | 4 | 1 | 14 | 45.48 |
CC1(CO1)C1=CNC(=O)S1 | CC1(c2c[nH]c(=O)s2)CO1 | false | CC1CCC(C2(C)CC2)C1 | O=c1[nH]cc(C2CO2)s1 | 157.194 | 38.2437 | 0.6818 | 3 | 1 | 17 | 45.39 |
CC(=C)C1=CSC(O1)=NO | C=C(C)c1csc(=NO)o1 | false | CCC1CCC(C(C)C)C1 | N=c1occs1 | 157.194 | 38.6425 | 1.6641 | 4 | 1 | 17 | 45.73 |
CN=CNOC1=NSC=C1 | CN=CNOc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.198 | 40.2937 | 0.6846 | 4 | 1 | 17 | 46.51 |
CC1=NS(=O)(=O)C=C1C#N | CC1=NS(=O)(=O)C=C1C#N | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CC=N1 | 156.166 | 35.7248 | 0.19818 | 3 | 0 | 14 | 70.29 |
OC(=O)C1=C(C=C)C=CS1 | C=Cc1ccsc1C(=O)O | false | CCC1CCCC1C(C)C | c1ccsc1 | 154.19 | 41.3693 | 2.0893 | 2 | 1 | 16 | 37.3 |
NN=CCOC1=CSN=C1 | NN=CCOc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.198 | 40.2884 | 0.4664 | 5 | 1 | 17 | 60.5 |
CN=C1NCCOS1(=O)=O | CN=C1NCCOS1(=O)=O | true | CCC1CCCCC1(C)C | N=C1NCCOS1(=O)=O | 164.186 | 36.2335 | -1.0782 | 4 | 1 | 18 | 67.76 |
CC1C(C=C)=COS1(=O)=O | C=CC1=COS(=O)(=O)C1C | false | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CO1 | 160.194 | 37.7468 | 0.8048 | 3 | 0 | 18 | 43.37 |
CC=CC1=NOC(C)=C1Cl | CC=Cc1noc(C)c1Cl | false | CCCC1CCC(C)C1C | c1cnoc1 | 157.6 | 40.958 | 2.66952 | 2 | 0 | 18 | 26.03 |
NC1CC2=CSC(C=C)=C12 | C=Cc1scc2c1C(N)C2 | false | CCC1CCC2CC(C)C12 | c1scc2c1CC2 | 151.234 | 45.0424 | 1.947 | 2 | 1 | 19 | 26.02 |
OCS(=O)(=O)C(=O)C1CC1 | O=C(C1CC1)S(=O)(=O)CO | false | CCC(C)(C)C(C)C1CC1 | C1CC1 | 164.182 | 33.7366 | -0.7124 | 4 | 1 | 18 | 71.44 |
CCC1=C(C=O)C(Cl)=CS1 | CCc1scc(Cl)c1C=O | false | CCC1CCC(C)C1CC | c1ccsc1 | 174.652 | 44.0945 | 2.7764 | 2 | 0 | 17 | 17.07 |
O=S1(=O)OC2C3CC1OC23 | O=S1(=O)OC2C3CC1OC32 | false | CC1(C)CC2C3CC1CC32 | O=S1(=O)OC2C3CC1OC32 | 162.166 | 30.5608 | -0.5402 | 4 | 0 | 16 | 52.6 |
C=CC(C=O)C1=CSC=C1 | C=CC(C=O)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 152.218 | 43.321 | 2.2166 | 2 | 0 | 18 | 17.07 |
CNN1C(=S)NCC11CC1 | CNN1C(=S)NCC12CC2 | false | CCC1C(C)CCC12CC2 | S=C1NCC2(CC2)N1 | 157.242 | 43.4644 | -0.1565 | 2 | 2 | 21 | 27.3 |
C=CC1=C(SN=N1)C1CC1 | C=Cc1nnsc1C1CC1 | false | CCC1CCCC1C1CC1 | c1nnsc1C1CC1 | 152.222 | 41.975 | 2.0585 | 3 | 0 | 18 | 25.78 |
CS(=O)(=O)C12CC1CCN2 | CS(=O)(=O)C12CC1CCN2 | true | CC(C)(C)C12CCCC1C2 | C1CC2CC2N1 | 161.226 | 38.3015 | -0.2595 | 3 | 1 | 21 | 46.17 |
NC(=N)CS(=O)(=O)N1CC1 | N=C(N)CS(=O)(=O)N1CC1 | false | CC(C)CC(C)(C)C1CC1 | C1CN1 | 163.202 | 37.2739 | -1.43223 | 3 | 2 | 19 | 87.02 |
CCC1NC1C1=CN=CS1 | CCC1NC1c1cncs1 | false | CCC1CC1C1CCCC1 | c1ncc(C2CN2)s1 | 154.238 | 42.0697 | 1.566 | 3 | 1 | 20 | 34.83 |
CC1C(C)C1(C)S(N)(=O)=O | CC1C(C)C1(C)S(N)(=O)=O | true | CC1C(C)C1(C)C(C)(C)C | C1CC1 | 163.242 | 39.8402 | 0.3194 | 2 | 1 | 23 | 60.16 |
C1C2CC1C1=CSC=C1C2 | c1scc2c1CC1CC2C1 | false | C1CC2CC3CC(C3)C2C1 | c1scc2c1CC1CC2C1 | 150.246 | 43.488 | 2.7978 | 1 | 0 | 20 | 0 |
CC=C(C)C1=NC=C(N)S1 | CC=C(C)c1ncc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 154.238 | 45.8514 | 2.1485 | 3 | 1 | 20 | 38.91 |
S=C1NN=CC2CCON12 | S=C1NN=CC2CCON12 | true | CC1CCCC2CCCC12 | S=C1NN=CC2CCON12 | 157.198 | 40.4217 | -0.1338 | 3 | 1 | 17 | 36.86 |
CC1OC(=O)C1S(C)(=O)=O | CC1OC(=O)C1S(C)(=O)=O | true | CC1CC(C)C1C(C)(C)C | O=C1CCO1 | 164.182 | 34.1858 | -0.6551 | 4 | 0 | 18 | 60.44 |
OCCS(=O)(=O)C(=C)C#C | C#CC(=C)S(=O)(=O)CCO | false | CCCC(C)(C)C(C)CC | 160.194 | 38.8456 | -0.4596 | 3 | 1 | 18 | 54.37 |
|
CC(O)C1NC1S(C)(=O)=O | CC(O)C1NC1S(C)(=O)=O | true | CC(C)C1CC1C(C)(C)C | C1CN1 | 165.214 | 37.2363 | -1.2903 | 4 | 2 | 21 | 76.31 |
CN1CC(NC1=S)=CC#N | CN1CC(=CC#N)NC1=S | false | CCCC1CC(C)C(C)C1 | C=C1CNC(=S)N1 | 153.21 | 42.0597 | 0.21378 | 2 | 1 | 17 | 39.06 |
ON=C1C=C(Cl)C=NC=N1 | ON=c1cc(Cl)cncn1 | false | CCC1CCCCC(C)C1 | N=c1cccncn1 | 157.56 | 34.3915 | 0.4199 | 4 | 1 | 14 | 58.37 |
CC(=C)C1=C(O)C=C(N)S1 | C=C(C)c1sc(N)cc1O | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 155.222 | 45.1042 | 2.069 | 3 | 2 | 19 | 46.25 |
CCC1=C2CCCC2=NS1 | CCc1snc2c1CCC2 | false | CCC1CCC2CCCC12 | c1snc2c1CCC2 | 153.25 | 43.517 | 2.1942 | 2 | 0 | 21 | 12.89 |
CCN1CC=CCS1(=O)=O | CCN1CC=CCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CC=CCN1 | 161.226 | 40.1738 | 0.2079 | 2 | 0 | 21 | 37.38 |
CCS(=O)(=O)C1CC1OC | CCS(=O)(=O)C1CC1OC | true | CCC1CC1C(C)(C)CC | C1CC1 | 164.226 | 38.6628 | 0.2084 | 3 | 0 | 22 | 43.37 |
C=CC1=NOC2=C1C=NS2 | C=Cc1noc2sncc12 | false | CCC1CCC2CCCC12 | c1noc2sncc12 | 152.178 | 39.772 | 1.9273 | 4 | 0 | 14 | 38.92 |
CC1=C(C)C(SN1O)=NN | Cc1c(C)n(O)sc1=NN | false | CCC1CC(C)C(C)C1C | N=c1cc[nH]s1 | 159.214 | 38.7179 | 0.17814 | 5 | 2 | 19 | 63.54 |
N#CC=CN=C1NN=CS1 | N#CC=CN=c1[nH]ncs1 | false | CCCCCC1CCCC1 | N=c1[nH]ncs1 | 152.182 | 36.7807 | 0.40918 | 4 | 1 | 14 | 64.83 |
CNS(=O)(=O)C(=C)C(C)=O | C=C(C(C)=O)S(=O)(=O)NC | false | CCC(C)(C)C(C)C(C)C | 163.198 | 37.8005 | -0.3617 | 3 | 1 | 19 | 63.24 |
|
CC1NC2=NSC=C2C1=C | C=C1c2csnc2NC1C | false | CC1CC2CCCC2C1C | C=C1CNc2nscc21 | 152.222 | 44.2327 | 1.9703 | 3 | 1 | 18 | 24.92 |
CC1C=CCC(=C)S1(=O)=O | C=C1CC=CC(C)S1(=O)=O | false | CC1CCCC(C)C1(C)C | C=C1CC=CCS1(=O)=O | 158.222 | 41.2788 | 1.2633 | 2 | 0 | 20 | 34.14 |
CN1C2CNS(=O)(=O)C12C | CN1C2CNS(=O)(=O)C21C | false | CC1C2CCC(C)(C)C12C | O=S1(=O)NCC2NC21 | 162.214 | 36.8785 | -1.0504 | 3 | 1 | 20 | 49.18 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.