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=CC2=C(O1)C(N)=CS2 | Cc1cc2scc(N)c2o1 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2o1 | 153.206 | 43.2404 | 2.38492 | 3 | 1 | 17 | 39.16 |
CN=C1NCS(=O)(=O)C1C | CN=C1NCS(=O)(=O)C1C | true | CCC1CCC(C)(C)C1C | N=C1CS(=O)(=O)CN1 | 162.214 | 39.7435 | -0.6213 | 3 | 1 | 20 | 58.53 |
CC1=COC(CCN)=C1Cl | Cc1coc(CCN)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 159.616 | 41.2134 | 1.74262 | 2 | 1 | 20 | 39.16 |
CCCS(=O)(=O)NC(C)=C | C=C(C)NS(=O)(=O)CCC | false | CCCC(C)(C)CC(C)C | 163.242 | 42.0275 | 0.8494 | 2 | 1 | 23 | 46.17 | |
CC1NCCC2=CSN=C12 | CC1NCCc2csnc21 | false | CC1CCCC2CCCC12 | c1snc2c1CCNC2 | 154.238 | 42.2357 | 1.3498 | 3 | 1 | 20 | 24.92 |
CNS(=O)(=O)C1CC1C#N | CNS(=O)(=O)C1CC1C#N | true | CCC1CC1C(C)(C)CC | C1CC1 | 160.198 | 35.4875 | -0.55232 | 3 | 1 | 18 | 69.96 |
CNC1=C(SC(=O)S1)C#C | C#Cc1sc(=O)sc1NC | false | CCC1CC(C)CC1CC | O=c1sccs1 | 171.246 | 45.9477 | 1.1928 | 4 | 1 | 15 | 29.1 |
CNC1(CS(O)(=O)=O)CC1 | CNC1(CS(=O)(=O)O)CC1 | false | CCC1(CC(C)(C)C)CC1 | C1CC1 | 165.214 | 37.4403 | -0.3738 | 3 | 2 | 21 | 66.4 |
NCC1=C(CO)C=C(N)S1 | NCc1sc(N)cc1CO | false | CCC1CC(C)CC1CC | c1ccsc1 | 158.226 | 42.5456 | 0.2813 | 4 | 3 | 20 | 72.27 |
C=C1CS(=O)(=O)C(=C)C1=O | C=C1CS(=O)(=O)C(=C)C1=O | true | CC1CC(C)(C)C(C)C1C | C=C1CS(=O)(=O)C(=C)C1=O | 158.178 | 37.0738 | 0.0538 | 3 | 0 | 16 | 51.21 |
CC1(CCNS1(=O)=O)C=C | C=CC1(C)CCNS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CCCN1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
CC1=C(O)SN=C1C1CC1 | Cc1c(C2CC2)nsc1O | false | CC1CCC(C2CC2)C1C | c1cc(C2CC2)ns1 | 155.222 | 40.4908 | 2.03452 | 3 | 1 | 19 | 33.12 |
O1C=COC1C1=NC=CS1 | C1=COC(c2nccs2)O1 | false | C1CCC(C2CCCC2)C1 | C1=COC(c2nccs2)O1 | 155.178 | 36.165 | 1.6597 | 4 | 0 | 15 | 31.35 |
NS(=O)(=O)C=CC=NN=C | C=NN=CC=CS(N)(=O)=O | false | CCCCCCC(C)(C)C | 161.186 | 40.2882 | -0.525 | 4 | 1 | 17 | 84.88 | |
CN1C(C)=NS(=O)(=O)C1=C | C=C1N(C)C(C)=NS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1NC=NS1(=O)=O | 160.198 | 38.9318 | 0.1512 | 3 | 0 | 18 | 49.74 |
O=C1CCCC2=C1SC=C2 | O=C1CCCc2ccsc21 | false | CC1CCCC2CCCC12 | O=C1CCCc2ccsc21 | 152.218 | 41.5875 | 2.2671 | 2 | 0 | 18 | 17.07 |
ON1C=CCC(=C)NC1=S | C=C1CC=CN(O)C(=S)N1 | false | CC1CCCC(C)C(C)C1 | C=C1CC=CNC(=S)N1 | 156.21 | 42.2562 | 0.9832 | 2 | 2 | 18 | 35.5 |
CCOC(CO)S(C)(=O)=O | CCOC(CO)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 168.214 | 37.3436 | -0.6141 | 4 | 1 | 22 | 63.6 | |
O=C1CCC2(CN2)S1(=O)=O | O=C1CCC2(CN2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | O=C1CCC2(CN2)S1(=O)=O | 161.182 | 33.8945 | -0.9789 | 4 | 1 | 17 | 73.15 |
O=S1(=O)CC2(CC1O2)C#N | N#CC12CC(O1)S(=O)(=O)C2 | false | CCC12CC(C1)C(C)(C)C2 | O=S1(=O)CC2CC1O2 | 159.166 | 31.6208 | -0.57642 | 4 | 0 | 15 | 67.16 |
CC1=C(C=NO)C(N)=CS1 | Cc1scc(N)c1C=NO | false | CCCC1C(C)CCC1C | c1ccsc1 | 156.21 | 42.8489 | 1.44682 | 4 | 2 | 18 | 58.61 |
O=S1(=O)COCC2CCC12 | O=S1(=O)COCC2CCC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)COCC2CCC21 | 162.21 | 36.2508 | 0.1675 | 3 | 0 | 20 | 43.37 |
C1NCC1OC1=NC=CS1 | c1csc(OC2CNC2)n1 | false | C1CCC(CC2CCC2)C1 | c1csc(OC2CNC2)n1 | 156.21 | 39.3997 | 0.4937 | 4 | 1 | 18 | 34.15 |
CN1SC(O)=C(C)C1=NN | Cc1c(O)sn(C)c1=NN | false | CCC1C(C)CC(C)C1C | N=c1ccs[nH]1 | 159.214 | 39.4422 | -0.12498 | 5 | 2 | 19 | 63.54 |
OCC#CCC1=NSC=N1 | OCC#CCc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 154.194 | 38.4748 | 0.0763 | 4 | 1 | 16 | 46.01 |
NC(=S)N(O)C1=CCC=C1 | NC(=S)N(O)C1=CCC=C1 | true | CC(C)C(C)C1CCCC1 | C1=CCC=C1 | 156.21 | 42.2509 | 0.765 | 2 | 2 | 18 | 49.49 |
OCCC1CCOS1(=O)=O | O=S1(=O)OCCC1CCO | false | CCCC1CCCC1(C)C | O=S1(=O)CCCO1 | 166.198 | 34.9796 | -0.5125 | 4 | 1 | 20 | 63.6 |
CC1CS(=O)(=O)N1CC=C | C=CCN1C(C)CS1(=O)=O | false | CCCC1C(C)CC1(C)C | O=S1(=O)CCN1 | 161.226 | 40.1518 | 0.2063 | 2 | 0 | 21 | 37.38 |
CN1C(=C)CCOS1(=O)=O | C=C1CCOS(=O)(=O)N1C | false | CC1CCCC(C)(C)C1C | C=C1CCOS(=O)(=O)N1 | 163.198 | 36.3918 | 0.097 | 3 | 0 | 19 | 46.61 |
O=CC1=CSC(=N1)C1CC1 | O=Cc1csc(C2CC2)n1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CC2)n1 | 153.206 | 39.4765 | 1.833 | 3 | 0 | 17 | 29.96 |
CC1=NN=C(S1)N1CCC1 | Cc1nnc(N2CCC2)s1 | false | CC1CCC(C2CCC2)C1 | c1nnc(N2CCC2)s1 | 155.226 | 41.476 | 1.05662 | 4 | 0 | 19 | 29.02 |
C#CC1=CC(=NS1)N1CC1 | C#Cc1cc(N2CC2)ns1 | false | CCC1CCC(C2CC2)C1 | c1cc(N2CC2)ns1 | 150.206 | 42.262 | 0.9444 | 3 | 0 | 16 | 15.9 |
CN1C=C(Cl)C=C1CCN | Cn1cc(Cl)cc1CCN | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 158.632 | 43.1814 | 1.1797 | 2 | 1 | 21 | 30.95 |
CNCC1=NSC=C1C=C | C=Cc1csnc1CNC | false | CCCC1CCCC1CC | c1cnsc1 | 154.238 | 44.9687 | 1.5055 | 3 | 1 | 20 | 24.92 |
NNS(=O)(=O)CCCCO | NNS(=O)(=O)CCCCO | true | CCCCCC(C)(C)CC | 168.218 | 37.4297 | -1.448 | 4 | 3 | 22 | 92.42 | |
[O-][N+](=O)C1=CC=C(S1)C=C | C=Cc1ccc([N+](=O)[O-])s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 155.178 | 41.0644 | 2.2993 | 3 | 0 | 15 | 43.14 |
CC1CN(C1)S(=O)(=O)C#N | CC1CN(S(=O)(=O)C#N)C1 | false | CCC(C)(C)C1CC(C)C1 | C1CNC1 | 160.198 | 35.2698 | -0.25102 | 3 | 0 | 18 | 61.17 |
CCNN=CC1=CC=CS1 | CCNN=Cc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 154.238 | 45.5897 | 1.6915 | 3 | 1 | 20 | 24.39 |
OC(C#C)C1=CSC=C1Cl | C#CC(O)c1cscc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 172.636 | 43.1218 | 2.0681 | 2 | 1 | 15 | 20.23 |
CC12CN1C(=S)N(C2)N=C | C=NN1CC2(C)CN2C1=S | false | CCC1CC2(C)CC2C1C | S=C1NCC2CN12 | 155.226 | 43.964 | 0.2768 | 2 | 0 | 19 | 18.61 |
OC1=C(C=CS1)C#CC#N | N#CC#Cc1ccsc1O | false | CCCCC1CCCC1C | c1ccsc1 | 149.174 | 38.4748 | 1.32878 | 3 | 1 | 13 | 44.02 |
NN=C1SC=CN1OC=C | C=COn1ccsc1=NN | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 157.198 | 38.8364 | -0.1039 | 5 | 1 | 17 | 52.54 |
NN=CC1=CSC(CO)=N1 | NN=Cc1csc(CO)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.198 | 39.8182 | -0.072 | 5 | 2 | 17 | 71.5 |
CS(=O)(=O)CNCCC=O | CS(=O)(=O)CNCCC=O | true | CCCCCCC(C)(C)C | 165.214 | 38.3945 | -0.8329 | 4 | 1 | 21 | 63.24 | |
CC(=C)C1=CN=C(CO)S1 | C=C(C)c1cnc(CO)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 155.222 | 42.7448 | 1.6685 | 3 | 1 | 19 | 33.12 |
CC(=O)C=NNS(C)(=O)=O | CC(=O)C=NNS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 164.186 | 37.1525 | -0.8896 | 4 | 1 | 18 | 75.6 | |
CNC(=S)NC(=N)C=CC | CC=CC(=N)NC(=S)NC | false | CCCC(C)CC(C)CC | 157.242 | 47.3341 | 0.63367 | 2 | 3 | 21 | 47.91 | |
CN(C1CCC1)S(C)(=O)=O | CN(C1CCC1)S(C)(=O)=O | true | CC(C1CCC1)C(C)(C)C | C1CCC1 | 163.242 | 40.2458 | 0.4303 | 2 | 0 | 23 | 37.38 |
CN(O)S(=O)(=O)C=CC#C | C#CC=CS(=O)(=O)N(C)O | false | CCCCC(C)(C)C(C)C | 161.182 | 36.4423 | -0.2159 | 3 | 1 | 17 | 57.61 | |
CCCC(=C)NS(C)(=O)=O | C=C(CCC)NS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 163.242 | 42.0275 | 0.8494 | 2 | 1 | 23 | 46.17 | |
CC1C=NNC(=S)N1C=C | C=CN1C(=S)NN=CC1C | false | CCC1C(C)CCCC1C | S=C1NCC=NN1 | 155.226 | 45.7237 | 0.6943 | 2 | 1 | 19 | 27.63 |
O=S1(=O)C2C3CNC1CN23 | O=S1(=O)C2CN3C(CN2)C31 | false | CC1(C)C2CCC3C(C2)C31 | O=S1(=O)C2CN3C(CN2)C31 | 160.198 | 34.9925 | -1.6456 | 4 | 1 | 18 | 49.18 |
O=C1SN(C=CC#C)N=N1 | C#CC=Cn1nnc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1nn[nH]s1 | 153.166 | 38.332 | -0.1963 | 5 | 0 | 13 | 47.78 |
COC1=C(C)N=C(S1)C=C | C=Cc1nc(C)c(OC)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 155.222 | 43.494 | 2.10312 | 3 | 0 | 19 | 22.12 |
CC1CS(=O)(=O)NC(=N)N1 | CC1CS(=O)(=O)NC(=N)N1 | true | CC1CC(C)CC(C)(C)C1 | N=C1NCCS(=O)(=O)N1 | 163.202 | 37.2469 | -1.16773 | 3 | 3 | 19 | 82.05 |
CC1=C(CC=O)NSC1=N | Cc1c(CC=O)[nH]sc1=N | false | CCCC1CCC(C)C1C | N=c1cc[nH]s1 | 156.21 | 39.0294 | 0.60549 | 3 | 2 | 18 | 56.71 |
CCC12CC1S(=O)(=O)NN2 | CCC12CC1S(=O)(=O)NN2 | true | CCC12CCC(C)(C)C1C2 | O=S1(=O)NNC2CC21 | 162.214 | 36.6182 | -0.6549 | 3 | 2 | 20 | 58.2 |
C(CC1=CSC=N1)C1CN1 | c1nc(CCC2CN2)cs1 | false | C1CCC(CCC2CC2)C1 | c1nc(CCC2CN2)cs1 | 154.238 | 42.2257 | 1.0475 | 3 | 1 | 20 | 34.83 |
OC12CC(C1)C=CS2(=O)=O | O=S1(=O)C=CC2CC1(O)C2 | false | CC1(C)CCC2CC1(C)C2 | O=S1(=O)C=CC2CC1C2 | 160.194 | 35.7336 | 0.0271 | 3 | 1 | 18 | 54.37 |
NCC1=NC2=C(OC=N2)S1 | NCc1nc2ncoc2s1 | false | CCC1CC2CCCC2C1 | c1nc2ncsc2o1 | 155.182 | 37.5724 | 0.743 | 5 | 1 | 15 | 64.94 |
O=C1NC2=CSC(C#C)=C12 | C#Cc1scc2c1C(=O)N2 | false | CCC1CCC2CC(C)C12 | O=C1Nc2cscc21 | 149.174 | 40.2072 | 1.2951 | 2 | 1 | 13 | 29.1 |
CN=C1SC=C2ON=CN12 | CN=c1scc2oncn12 | false | CCC1CCC2CCCC12 | N=c1scc2oncn12 | 155.182 | 36.822 | 0.5193 | 5 | 0 | 15 | 42.8 |
CC(O)CCCS(N)(=O)=O | CC(O)CCCS(N)(=O)=O | true | CC(C)CCCC(C)(C)C | 167.23 | 38.889 | -0.5641 | 3 | 2 | 23 | 80.39 | |
CC1=CN=C(S1)C1(N)CC1 | Cc1cnc(C2(N)CC2)s1 | false | CC1CCC(C2(C)CC2)C1 | c1csc(C2CC2)n1 | 154.238 | 41.9504 | 1.39932 | 3 | 1 | 20 | 38.91 |
CC1C2C1S(=O)(=O)NN2C | CC1C2C1S(=O)(=O)NN2C | true | CC1CC(C)(C)C2C(C)C12 | O=S1(=O)NNC2CC21 | 162.214 | 36.5585 | -0.8469 | 3 | 1 | 20 | 49.41 |
NCC1=CC2=CSN=C2N1 | NCc1cc2csnc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2csnc2[nH]1 | 153.21 | 41.8621 | 1.0831 | 3 | 2 | 17 | 54.7 |
O=CC1CN2N=CSC2=N1 | O=CC1CN2N=CSC2=N1 | true | CCC1CC2CCCC2C1 | C1=NN2CCN=C2S1 | 155.182 | 40.076 | -0.0844 | 5 | 0 | 15 | 45.03 |
CC1C(C)N1CS(O)(=O)=O | CC1C(C)N1CS(=O)(=O)O | false | CC1C(C)C1CC(C)(C)C | C1CN1 | 165.214 | 37.1786 | -0.0757 | 3 | 1 | 21 | 57.38 |
OC1=C(SC=C1Cl)C1CN1 | Oc1c(Cl)csc1C1CN1 | false | CC1CCC(C2CC2)C1C | c1csc(C2CN2)c1 | 175.64 | 41.7375 | 1.7514 | 3 | 2 | 16 | 42.17 |
CNC1=C(Cl)C=C(O)N1C | CNc1c(Cl)cc(O)n1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 160.604 | 41.6345 | 1.4258 | 3 | 2 | 19 | 37.19 |
NC1C=CC2OS(=O)(=O)C12 | NC1C=CC2OS(=O)(=O)C12 | true | CC1CCC2CC(C)(C)C12 | O=S1(=O)OC2C=CCC21 | 161.182 | 34.6962 | -1.0193 | 4 | 1 | 17 | 69.39 |
CC1CN(C=C)S(=O)(=O)C1 | C=CN1CC(C)CS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)CCCN1 | 161.226 | 39.8538 | 0.4114 | 2 | 0 | 21 | 37.38 |
C#CCC1=C(SN=N1)C#C | C#CCc1nnsc1C#C | false | CCCC1CCCC1CC | c1csnn1 | 148.19 | 40.381 | 0.6951 | 3 | 0 | 14 | 25.78 |
CC1(N)C=CC2=C1SN=N2 | CC1(N)C=Cc2nnsc21 | false | CC1(C)CCC2CCCC21 | C1=Cc2nnsc2C1 | 153.21 | 40.4824 | 0.7388 | 4 | 1 | 17 | 51.8 |
CC(N)S(=O)(=O)NCC=C | C=CCNS(=O)(=O)C(C)N | false | CCCCC(C)(C)C(C)C | 164.23 | 40.7689 | -0.6035 | 3 | 2 | 22 | 72.19 | |
NC1C(N)C1C1=CC=NS1 | NC1C(N)C1c1ccns1 | false | CC1C(C)C1C1CCCC1 | c1cc(C2CC2)sn1 | 155.226 | 40.8058 | -0.1051 | 4 | 2 | 19 | 64.93 |
NC1=NC2=C(S1)C1OC1C2 | Nc1nc2c(s1)C1OC1C2 | false | CC1CC2CC3CC3C2C1 | c1nc2c(s1)C1OC1C2 | 154.194 | 37.8444 | 0.7213 | 4 | 1 | 16 | 51.44 |
CC#CCNC(=S)NC=N | CC#CCNC(=S)NC=N | true | CCCCCC(C)CCC | 155.226 | 45.9701 | 0.08087 | 2 | 3 | 19 | 47.91 | |
CC1=C(C2CN2)C(O)=CS1 | Cc1scc(O)c1C1CN1 | false | CC1CCC(C)C1C1CC1 | c1cc(C2CN2)cs1 | 155.222 | 41.4645 | 1.40642 | 3 | 2 | 19 | 42.17 |
CS(=O)(=O)N1OCCC1=N | CS(=O)(=O)N1OCCC1=N | true | CC1CCCC1C(C)(C)C | N=C1CCON1 | 164.186 | 34.9785 | -0.43943 | 4 | 1 | 18 | 70.46 |
NCC1C=CNC(=S)N1O | NCC1C=CNC(=S)N1O | true | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 159.214 | 41.3416 | -0.5933 | 3 | 3 | 19 | 61.52 |
CC(CC=C)=CS(C)(=O)=O | C=CCC(C)=CS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 160.238 | 43.4148 | 1.5109 | 2 | 0 | 22 | 34.14 | |
NNS(=O)(=O)CCCC#C | C#CCCCS(=O)(=O)NN | false | CCCCCC(C)(C)CC | 162.214 | 39.1769 | -0.8071 | 3 | 2 | 20 | 72.19 | |
O=C1CNCCNS1(=O)=O | O=C1CNCCNS1(=O)=O | true | CC1CCCCCC1(C)C | O=C1CNCCNS1(=O)=O | 164.186 | 34.7992 | -1.9644 | 4 | 2 | 18 | 75.27 |
CCC1NCC1NC(N)=S | CCC1NCC1NC(N)=S | true | CCC1CCC1CC(C)C | C1CNC1 | 159.258 | 45.7908 | -0.43 | 2 | 3 | 23 | 50.08 |
OCC1=NSC=C1C1CO1 | OCc1nscc1C1CO1 | false | CCC1CCCC1C1CC1 | c1nscc1C1CO1 | 157.194 | 36.7298 | 0.7067 | 4 | 1 | 17 | 45.65 |
COC1=NC2=CSC=C2N1 | COc1nc2cscc2[nH]1 | false | CCC1CC2CCCC2C1 | c1nc2cscc2[nH]1 | 154.194 | 40.5227 | 1.633 | 3 | 1 | 16 | 37.91 |
CNC=C1CNCS1(=O)=O | CNC=C1CNCS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1CNCS1(=O)=O | 162.214 | 38.9322 | -0.9773 | 4 | 2 | 20 | 58.2 |
O=C1NN=C(NCC#C)S1 | C#CCNc1n[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ncs1 | 155.182 | 40.0574 | -0.1235 | 4 | 2 | 15 | 57.78 |
COC1=COC2=C1SN=C2 | COc1coc2cnsc12 | false | CCC1CCC2CCCC12 | c1cc2sncc2o1 | 155.178 | 38.438 | 1.8979 | 4 | 0 | 15 | 35.26 |
CC(C)N=C1NC(O)=CS1 | CC(C)N=c1[nH]c(O)cs1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 158.226 | 41.0335 | 1.0909 | 3 | 2 | 20 | 48.38 |
CC1C2CC1C1=C2SN=N1 | CC1C2CC1c1snnc12 | false | CC1C2CC1C1CCCC21 | C1C2CC1c1snnc12 | 152.222 | 39.172 | 1.7587 | 3 | 0 | 18 | 25.78 |
CC1CCC2=C1SC(N)=C2 | CC1CCc2cc(N)sc21 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCC2 | 153.25 | 45.4674 | 2.38 | 2 | 1 | 21 | 26.02 |
CC1=C(N)C(CO)=C(C)S1 | Cc1sc(C)c(CO)c1N | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 157.238 | 44.1282 | 1.43944 | 3 | 2 | 21 | 46.25 |
ClC1=CC=NC2=CSN=C12 | Clc1ccnc2csnc12 | false | CC1CCCC2CCCC12 | c1cnc2csnc2c1 | 170.624 | 42.425 | 2.3447 | 3 | 0 | 13 | 25.78 |
CCN1NC(C)CS1(=O)=O | CCN1NC(C)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCNN1 | 164.23 | 38.7645 | -0.4552 | 3 | 1 | 22 | 49.41 |
CC=CS(=O)(=O)C(=C)C=C | C=CC(=C)S(=O)(=O)C=CC | false | CCCC(C)(C)C(C)CC | 158.222 | 43.0708 | 1.6345 | 2 | 0 | 20 | 34.14 | |
OCC1C=CCNS1(=O)=O | O=S1(=O)NCC=CC1CO | false | CCC1CCCCC1(C)C | O=S1(=O)CC=CCN1 | 163.198 | 36.9363 | -1.1635 | 3 | 2 | 19 | 66.4 |
C=C1OCCC2=NSN=C12 | C=C1OCCc2nsnc21 | false | CC1CCCC2CCCC12 | C=C1OCCc2nsnc21 | 154.194 | 38.599 | 1.0815 | 4 | 0 | 16 | 35.01 |
C=C1C2OC(C1=O)S2(=O)=O | C=C1C(=O)C2OC1S2(=O)=O | false | CC1C(C)C2CC1C2(C)C | C=C1C(=O)C2OC1S2(=O)=O | 160.15 | 31.7278 | -0.7775 | 4 | 0 | 14 | 60.44 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.