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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC(=O)NC1=CC=CS1 | CCC(=O)Nc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 155.222 | 43.2397 | 2.0966 | 2 | 1 | 19 | 29.1 |
CC(C)N1SC=C(N)C1=O | CC(C)n1scc(N)c1=O | false | CC(C)C1CCC(C)C1C | O=c1ccs[nH]1 | 158.226 | 43.3764 | 1.0729 | 4 | 1 | 20 | 48.02 |
CNC1CS(=O)(=O)CC=C1 | CNC1C=CCS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=CCC1 | 161.226 | 40.6415 | -0.441 | 3 | 1 | 21 | 46.17 |
OCC(=C)OC1=NSC=C1 | C=C(CO)Oc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.194 | 38.9678 | 1.0279 | 4 | 1 | 17 | 42.35 |
NC1=CC=C(CCC=O)S1 | Nc1ccc(CCC=O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.222 | 43.1164 | 1.4618 | 3 | 1 | 19 | 43.09 |
OCC(=C)C1=C(Cl)C=NN1 | C=C(CO)c1[nH]ncc1Cl | false | CCC(C)C1CCCC1C | c1cn[nH]c1 | 158.588 | 39.7175 | 1.0686 | 2 | 2 | 17 | 48.91 |
NC1=CC(Cl)=C(OC=C)O1 | C=COc1oc(N)cc1Cl | false | CCCC1CC(C)CC1C | c1ccoc1 | 159.572 | 38.9554 | 2.0375 | 3 | 1 | 16 | 48.39 |
NS(=O)(=O)N(CC=C)C=N | C=CCN(C=N)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 163.202 | 38.7939 | -0.71503 | 3 | 2 | 19 | 87.25 | |
CCCNC1=C(N)SC=C1 | CCCNc1ccsc1N | false | CCCCC1CCCC1C | c1ccsc1 | 156.254 | 47.5121 | 2.1522 | 3 | 2 | 22 | 38.05 |
CC1=CC(=CO)S(=O)(=O)N1 | CC1=CC(=CO)S(=O)(=O)N1 | true | CCC1CC(C)CC1(C)C | C=C1C=CNS1(=O)=O | 161.182 | 36.5243 | 0.2226 | 3 | 2 | 17 | 66.4 |
CC1CNC(=S)NCC=C1 | CC1C=CCNC(=S)NC1 | false | CC1CCCCC(C)CC1 | S=C1NCC=CCCN1 | 156.254 | 46.9074 | 0.6564 | 1 | 2 | 22 | 24.06 |
C=CC#CC1CNS1(=O)=O | C=CC#CC1CNS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 157.194 | 38.6835 | -0.5226 | 2 | 1 | 17 | 46.17 |
CC(N)C1OC2=CSN=C12 | CC(N)C1Oc2csnc21 | false | CC(C)C1CC2CCCC21 | c1snc2c1OC2 | 156.21 | 39.1324 | 0.9238 | 4 | 1 | 18 | 48.14 |
CCNCC1=CNC(=O)S1 | CCNCc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 158.226 | 42.3204 | 0.5459 | 3 | 2 | 20 | 44.89 |
OC1=CSC=C1CN1CC1 | Oc1cscc1CN1CC1 | false | CC1CCCC1CC1CC1 | c1cc(CN2CC2)cs1 | 155.222 | 41.2608 | 1.2693 | 3 | 1 | 19 | 23.24 |
CC(C)OC1=C(O)SN=C1 | CC(C)Oc1cnsc1O | false | CC(C)CC1CCCC1C | c1cnsc1 | 159.21 | 39.5428 | 1.6359 | 4 | 1 | 19 | 42.35 |
CN(C=O)S(=O)(=O)NC=C | C=CNS(=O)(=O)N(C)C=O | false | CCCC(C)(C)C(C)CC | 164.186 | 36.0795 | -0.9475 | 3 | 1 | 18 | 66.48 | |
CCC(=O)C1=CSC(N)=C1 | CCC(=O)c1csc(N)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.222 | 43.3529 | 1.923 | 3 | 1 | 19 | 43.09 |
ClC1=C2OC(=C)CN2C=C1 | C=C1Cn2ccc(Cl)c2O1 | false | CC1CC2CCC(C)C2C1 | C=C1Cn2cccc2O1 | 155.584 | 39.21 | 2.0476 | 2 | 0 | 16 | 14.16 |
CN(CCOC=C)C(N)=S | C=COCCN(C)C(N)=S | false | CCCCCC(C)C(C)C | 160.242 | 45.5644 | 0.3219 | 2 | 1 | 22 | 38.49 | |
CC1=C(OC=C)SN=C1N | C=COc1snc(N)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 156.21 | 42.0884 | 1.55602 | 4 | 1 | 18 | 48.14 |
CCNC1=C(N)SC=C1N | CCNc1c(N)csc1N | false | CCCC1C(C)CCC1C | c1ccsc1 | 157.242 | 47.3075 | 1.3443 | 4 | 3 | 21 | 64.07 |
CN=C1SC(N)=C(C)N1O | CN=c1sc(N)c(C)n1O | false | CCC1CC(C)C(C)C1C | N=c1[nH]ccs1 | 159.214 | 40.1299 | 0.20802 | 5 | 2 | 19 | 63.54 |
CN1CC2=NSC=C2C1=O | CN1Cc2nscc2C1=O | false | CC1CC2CCCC2C1C | O=C1NCc2nscc21 | 154.194 | 37.9115 | 0.7287 | 3 | 0 | 16 | 33.2 |
NCC1=C(C=CS1)C1CC1 | NCc1sccc1C1CC1 | false | CCC1CCCC1C1CC1 | c1cc(C2CC2)cs1 | 153.25 | 44.1854 | 2.0842 | 2 | 1 | 21 | 26.02 |
CC(CC#C)C1=CSC=C1 | C#CCC(C)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 150.246 | 46.184 | 2.8749 | 1 | 0 | 20 | 0 |
CC1=CC2=C(S1)C=CC2=O | Cc1cc2c(s1)C=CC2=O | false | CC1CC2CCC(C)C2C1 | O=C1C=Cc2sccc21 | 150.202 | 42.4205 | 2.26602 | 2 | 0 | 16 | 17.07 |
OC1CC(C2CO2)S1(=O)=O | O=S1(=O)C(O)CC1C1CO1 | false | CC1CC(C2CC2)C1(C)C | O=S1(=O)CCC1C1CO1 | 164.182 | 33.0716 | -1.1093 | 4 | 1 | 18 | 66.9 |
ON1C(=S)NCC(=C)C1=N | C=C1CNC(=S)N(O)C1=N | false | CC1CCC(C)C(C)C1C | C=C1CNC(=S)NC1=N | 157.198 | 41.0929 | 0.09917 | 3 | 3 | 17 | 59.35 |
C=CC=CCC1=CC=CS1 | C=CC=CCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 150.246 | 47.36 | 3.0328 | 1 | 0 | 20 | 0 |
CC(O)C=CC1=NC=NS1 | CC(O)C=Cc1ncns1 | false | CC(C)CCC1CCCC1 | c1ncsn1 | 156.21 | 40.6238 | 0.9321 | 4 | 1 | 18 | 46.01 |
NC(=S)N1NC(=O)CC=C1 | NC(=S)N1C=CCC(=O)N1 | false | CC1CCCC(C(C)C)C1 | O=C1CC=CNN1 | 157.198 | 40.5241 | -0.5194 | 2 | 2 | 17 | 58.36 |
NC1=NC2=C(S1)C(=O)NC2 | Nc1nc2c(s1)C(=O)NC2 | false | CC1CC2CCC(C)C2C1 | O=C1NCc2ncsc21 | 155.182 | 37.6966 | -0.0313 | 4 | 2 | 15 | 68.01 |
O=S1(=O)NC=C2COC=C12 | O=S1(=O)NC=C2COC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NC=C2COC=C21 | 159.166 | 34.1735 | -0.3251 | 3 | 1 | 15 | 55.4 |
CCS(=O)(=O)C1CC=NO1 | CCS(=O)(=O)C1CC=NO1 | true | CCC(C)(C)C1CCCC1 | C1=NOCC1 | 163.198 | 37.4428 | 0.1533 | 4 | 0 | 19 | 55.73 |
O=S1(=O)NC2C(O1)C2C#C | C#CC1C2NS(=O)(=O)OC12 | false | CCC1C2CC(C)(C)CC12 | O=S1(=O)NC2CC2O1 | 159.166 | 33.0395 | -1.1488 | 3 | 1 | 15 | 55.4 |
CN1C=C(Cl)C(Cl)=CC1=N | Cn1cc(Cl)c(Cl)cc1=N | false | CC1CC(C)C(C)CC1C | N=c1cccc[nH]1 | 177.034 | 41.2877 | 1.81137 | 2 | 1 | 16 | 28.78 |
CC1=CC(=NN)C(Cl)=CO1 | Cc1cc(=NN)c(Cl)co1 | false | CCC1CC(C)CCC1C | N=c1ccocc1 | 158.588 | 38.2054 | 1.01582 | 3 | 1 | 17 | 51.52 |
CC1CNN(C1)C(=S)NO | CC1CNN(C(=S)NO)C1 | false | CCC(C)C1CCC(C)C1 | C1CNNC1 | 161.23 | 41.3929 | -0.2936 | 3 | 3 | 21 | 47.53 |
CC(C)(N)CC1=NN=CS1 | CC(C)(N)Cc1nncs1 | false | CC(C)(C)CC1CCCC1 | c1nncs1 | 157.242 | 41.8794 | 0.8179 | 4 | 1 | 21 | 51.8 |
CNC1=CSC(C#N)=C1N | CNc1csc(C#N)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 153.21 | 42.9931 | 1.24368 | 4 | 2 | 17 | 61.84 |
NC1CC1(C=C)S(N)(=O)=O | C=CC1(S(N)(=O)=O)CC1N | false | CCC1(C(C)(C)C)CC1C | C1CC1 | 162.214 | 38.6276 | -1.0693 | 3 | 2 | 20 | 86.18 |
CC(=C)NS(=O)(=O)CCO | C=C(C)NS(=O)(=O)CCO | false | CCCC(C)(C)CC(C)C | 165.214 | 38.8223 | -0.5683 | 3 | 2 | 21 | 66.4 | |
CC(=C)C1=C(Cl)C(O)=CS1 | C=C(C)c1scc(O)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 174.652 | 45.7018 | 3.1402 | 2 | 1 | 17 | 20.23 |
C=C1NC(=S)NC(=O)C1=C | C=c1[nH]c(=S)[nH]c(=O)c1=C | false | CC1CC(C)C(C)C(C)C1 | C=c1[nH]c(=S)[nH]c(=O)c1=C | 154.194 | 42.5414 | -0.74691 | 2 | 2 | 16 | 48.65 |
NC(C=NO)C1=NC=CS1 | NC(C=NO)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 157.198 | 39.3209 | 0.6029 | 5 | 2 | 17 | 71.5 |
C=CC1CNC(=S)NOC1 | C=CC1CNC(=S)NOC1 | true | CCC1CCCC(C)CC1 | S=C1NCCCON1 | 158.226 | 43.3754 | 0.1979 | 2 | 2 | 20 | 33.29 |
CNS(=O)(=O)N1CCCO1 | CNS(=O)(=O)N1CCCO1 | true | CCC(C)(C)C1CCCC1 | C1CNOC1 | 166.202 | 35.2545 | -0.9121 | 3 | 1 | 20 | 58.64 |
CCOCC1=CNSC1=N | CCOCc1c[nH]sc1=N | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 158.226 | 39.8544 | 1.09217 | 3 | 2 | 20 | 48.87 |
CCN(O)C(=S)N(C)C=C | C=CN(C)C(=S)N(O)CC | false | CCC(C)C(C)C(C)CC | 160.242 | 44.7245 | 1.0577 | 2 | 1 | 22 | 26.71 | |
CCC1=CN(N=C)C(=O)S1 | C=Nn1cc(CC)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1[nH]ccs1 | 156.21 | 42.904 | 0.9359 | 4 | 0 | 18 | 34.36 |
CCC1N(O)C=NS1(=O)=O | CCC1N(O)C=NS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CNC=N1 | 164.186 | 35.1163 | -0.2146 | 4 | 1 | 18 | 69.97 |
OC1C=CC(=C)CS1(=O)=O | C=C1C=CC(O)S(=O)(=O)C1 | false | CC1CCC(C)C(C)(C)C1 | C=C1C=CCS(=O)(=O)C1 | 160.194 | 38.0736 | -0.1544 | 3 | 1 | 18 | 54.37 |
CC1CC=CS(=O)(=O)NN1 | CC1CC=CS(=O)(=O)NN1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CCCNN1 | 162.214 | 38.4102 | -0.2837 | 3 | 2 | 20 | 58.2 |
CC1=NSN=C1C(=C)C=C | C=CC(=C)c1nsnc1C | false | CCC(C)C1CCCC1C | c1cnsn1 | 152.222 | 43.877 | 2.04572 | 3 | 0 | 18 | 25.78 |
CC1=NN=C2SNC=C2O1 | CC1=NN=C2SNC=C2O1 | true | CC1CCC2CCCC2C1 | C1=NN=C2SNC=C2O1 | 155.182 | 40.4387 | 0.8413 | 5 | 1 | 15 | 45.98 |
CNC1=CSN=C1CC#N | CNc1csnc1CC#N | false | CCCC1CCCC1CC | c1cnsc1 | 153.21 | 40.9777 | 1.25088 | 4 | 1 | 17 | 48.71 |
CCN(N1CC1)C(=S)NO | CCN(C(=S)NO)N1CC1 | false | CCC(C)C(CC)C1CC1 | C1CN1 | 161.23 | 41.4732 | -0.1974 | 3 | 2 | 21 | 38.51 |
N#CC1OC1C1=CSN=C1 | N#CC1OC1c1cnsc1 | false | CCC1CC1C1CCCC1 | c1nscc1C1CO1 | 152.178 | 35.341 | 1.10658 | 4 | 0 | 14 | 49.21 |
CCC1=COS(=O)(=O)C1C | CCC1=COS(=O)(=O)C1C | true | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CO1 | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
NC1=C(OCC#C)C=CS1 | C#CCOc1ccsc1N | false | CCCCC1CCCC1C | c1ccsc1 | 153.206 | 43.0594 | 1.3423 | 3 | 1 | 17 | 35.25 |
O=S1(=O)NCC1C=CC#C | C#CC=CC1CNS1(=O)=O | false | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 157.194 | 38.6835 | -0.5226 | 2 | 1 | 17 | 46.17 |
CCC1C2N1C(=S)NC2=N | CCC1C2C(=N)NC(=S)N12 | false | CCC1C2C(C)CC(C)C12 | N=C1NC(=S)N2CC12 | 155.226 | 43.1664 | 0.31457 | 2 | 2 | 19 | 38.89 |
CN(C)N(C)C(=S)N(C)O | CN(O)C(=S)N(C)N(C)C | false | CC(C)C(C)C(C)C(C)C | 163.246 | 43.5975 | 0.0007 | 3 | 1 | 23 | 29.95 | |
CC(CNC(N)=S)C(N)=O | CC(CNC(N)=S)C(N)=O | true | CC(C)CCC(C)C(C)C | 161.23 | 43.1465 | -1.059 | 2 | 3 | 21 | 81.14 | |
C=CC1CNNS(=O)(=O)O1 | C=CC1CNNS(=O)(=O)O1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)NNCCO1 | 164.186 | 35.1282 | -1.0898 | 4 | 2 | 18 | 67.43 |
NS(=O)(=O)CC1(CO1)C=C | C=CC1(CS(N)(=O)=O)CO1 | false | CCC1(CC(C)(C)C)CC1 | C1CO1 | 163.198 | 36.8542 | -0.7701 | 3 | 1 | 19 | 72.69 |
O=S1(=O)CN=C(CC#N)N1 | N#CCC1=NCS(=O)(=O)N1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)CN=CN1 | 159.17 | 34.5875 | -0.81092 | 4 | 1 | 15 | 82.32 |
CC1=NC=C(Cl)C(N)=C1N | Cc1ncc(Cl)c(N)c1N | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 157.604 | 42.8088 | 1.20782 | 3 | 2 | 18 | 64.93 |
C=CC(C#N)C1=NSC=N1 | C=CC(C#N)c1ncsn1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 151.194 | 38.46 | 1.33128 | 4 | 0 | 15 | 49.57 |
CC1=NC(=O)N=CS1(=O)=O | CC1=NC(=O)N=CS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | O=C1N=CS(=O)(=O)C=N1 | 160.154 | 35.9168 | -0.0185 | 3 | 0 | 14 | 75.93 |
O=C1CNC(=S)NC=CN1 | O=C1CNC(=S)NC=CN1 | true | CC1CCCCC(C)CC1 | O=C1CNC(=S)NC=CN1 | 157.198 | 41.0191 | -0.9485 | 2 | 3 | 17 | 53.16 |
CNCC(=O)C1=CN=CS1 | CNCC(=O)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 156.21 | 40.3712 | 0.5452 | 4 | 1 | 18 | 41.99 |
CCN1SC=C(O)C1=NC | CCn1scc(O)c1=NC | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 158.226 | 41.1348 | 0.8056 | 4 | 1 | 20 | 37.52 |
CC1OC2=NSC=C2C=C1 | CC1C=Cc2csnc2O1 | false | CC1CCC2CCCC2C1 | C1=Cc2csnc2OC1 | 153.206 | 41.238 | 1.9372 | 3 | 0 | 17 | 22.12 |
CC1=C2SC=C(Cl)C2=CN1 | Cc1[nH]cc2c(Cl)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2c[nH]cc2s1 | 171.652 | 45.9227 | 3.19122 | 1 | 1 | 16 | 15.79 |
CC=NN=C1SNC(C)=C1 | CC=NN=c1cc(C)[nH]s1 | false | CCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 155.226 | 43.1357 | 1.29102 | 3 | 1 | 19 | 40.51 |
CNC1=CSC(N)=C1C=C | C=Cc1c(NC)csc1N | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.238 | 48.3691 | 2.015 | 3 | 2 | 20 | 38.05 |
NC1=CC=C(Cl)C=CC1=N | N=c1ccc(Cl)ccc1N | false | CC1CCC(C)C(C)CC1 | N=c1cccccc1 | 154.6 | 41.7191 | 1.40167 | 2 | 2 | 17 | 49.87 |
NC1=COC2=C(N)SC=C12 | Nc1coc2c(N)scc12 | false | CC1CCC2C(C)CCC12 | c1cc2cscc2o1 | 154.194 | 42.9158 | 1.6587 | 4 | 2 | 16 | 65.18 |
CNC1CC1S(=O)(=O)NN | CNC1CC1S(=O)(=O)NN | true | CCC1CC1C(C)(C)CC | C1CC1 | 165.218 | 37.4956 | -1.8602 | 4 | 3 | 21 | 84.22 |
CC(C)C1=CSC(=N)N1O | CC(C)c1csc(=N)n1O | false | CC(C)C1CCC(C)C1C | N=c1[nH]ccs1 | 158.226 | 39.4372 | 1.38977 | 4 | 2 | 20 | 49.01 |
CC(=CC1=CSN=N1)C#C | C#CC(C)=Cc1csnn1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 150.206 | 42.393 | 1.5746 | 3 | 0 | 16 | 25.78 |
NC1(COS(N)(=O)=O)CC1 | NC1(COS(N)(=O)=O)CC1 | true | CC(C)(C)CCC1(C)CC1 | C1CC1 | 166.202 | 35.2116 | -1.3022 | 4 | 2 | 20 | 95.41 |
CC(=O)N=C1NC(C)=CS1 | CC(=O)N=c1[nH]c(C)cs1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 156.21 | 39.6507 | 0.83182 | 2 | 1 | 18 | 45.22 |
NC(CO)C1=C(Cl)C=CO1 | NC(CO)c1occc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 161.588 | 37.7322 | 0.9251 | 3 | 2 | 18 | 59.39 |
CC1NS(=O)(=O)C1N(C)C | CC1NS(=O)(=O)C1N(C)C | true | CC(C)C1C(C)CC1(C)C | O=S1(=O)CCN1 | 164.23 | 38.9925 | -0.8044 | 3 | 1 | 22 | 49.41 |
CC1C=CN2SC(=O)N=C12 | CC1C=Cn2sc(=O)nc21 | false | CC1CC2CCC(C)C2C1 | O=c1nc2n(s1)C=CC2 | 154.194 | 40.119 | 0.8926 | 4 | 0 | 16 | 34.89 |
CC=CN(C=C)C(=S)NO | C=CN(C=CC)C(=S)NO | false | CCCC(CC)C(C)CC | 158.226 | 44.3702 | 1.2292 | 2 | 2 | 20 | 35.5 | |
CCS(=O)(=O)C#CC(C)=C | C=C(C)C#CS(=O)(=O)CC | false | CCC(C)(C)CCC(C)C | 158.222 | 42.0508 | 0.9581 | 2 | 0 | 20 | 34.14 | |
CC(=N)NC1=C(O)SN=C1 | CC(=N)Nc1cnsc1O | false | CC(C)CC1CCCC1C | c1cnsc1 | 157.198 | 40.8022 | 1.25777 | 4 | 3 | 17 | 69 |
OC12CC1CCS(=O)(=O)C2 | O=S1(=O)CCC2CC2(O)C1 | false | CC1(C)CCC2CC2(C)C1 | O=S1(=O)CCC2CC2C1 | 162.21 | 36.3276 | -0.4441 | 3 | 1 | 20 | 54.37 |
CC1=CS(=O)(=O)C(=C)CN1 | C=C1CNC(C)=CS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | C=C1CNC=CS1(=O)=O | 159.21 | 39.8195 | 0.3794 | 3 | 1 | 19 | 46.17 |
CN=CNS(=O)(=O)C(C)O | CN=CNS(=O)(=O)C(C)O | true | CCCCC(C)(C)C(C)C | 166.202 | 38.1523 | -1.0978 | 4 | 2 | 20 | 78.76 | |
CC1C(CN1C)NC(N)=S | CC1C(NC(N)=S)CN1C | false | CC(C)CC1CC(C)C1C | C1CNC1 | 159.258 | 45.8011 | -0.4779 | 2 | 2 | 23 | 41.29 |
O=S1(=O)OCC(=C1)C1CO1 | O=S1(=O)C=C(C2CO2)CO1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)C=C(C2CO2)CO1 | 162.166 | 32.6948 | -0.3709 | 4 | 0 | 16 | 55.9 |
OCC1=C(Cl)C(=CS1)C#C | C#Cc1csc(CO)c1Cl | false | CCC1CCC(CC)C1C | c1ccsc1 | 172.636 | 43.1868 | 1.8751 | 2 | 1 | 15 | 20.23 |
CC(C)C1=CN(N)C(=N)S1 | CC(C)c1cn(N)c(=N)s1 | false | CC(C)C1CC(C)C(C)C1 | N=c1[nH]ccs1 | 157.242 | 42.4031 | 0.86627 | 4 | 2 | 21 | 54.8 |
OC1=C2C3CC3OC2=NS1 | Oc1snc2c1C1CC1O2 | false | CC1CCC2CC3CC3C12 | c1snc2c1C1CC1O2 | 155.178 | 35.5528 | 1.097 | 4 | 1 | 15 | 42.35 |
CC1CC11OC=CS1(=O)=O | CC1CC12OC=CS2(=O)=O | false | CC1CC12CCCC2(C)C | O=S1(=O)C=COC12CC2 | 160.194 | 35.6568 | 0.6387 | 3 | 0 | 18 | 43.37 |
Subsets and Splits
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