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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=CC2=C(SC=C2O)S1 | Nc1cc2c(O)csc2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2s1 | 171.246 | 45.7792 | 2.2506 | 4 | 2 | 15 | 46.25 |
C=CCN1CCNC(=S)N1 | C=CCN1CCNC(=S)N1 | true | CCCC1CCCC(C)C1 | S=C1NCCNN1 | 157.242 | 45.5064 | -0.1329 | 2 | 2 | 21 | 27.3 |
CNC1=COC(C=C)=C1Cl | C=Cc1occ(NC)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 157.6 | 43.3557 | 2.6177 | 2 | 1 | 18 | 25.17 |
CC1=CC(=O)NC(=S)NC1 | CC1=CC(=O)NC(=S)NC1 | true | CC1CCC(C)CC(C)C1 | O=C1C=CCNC(=S)N1 | 156.21 | 42.5004 | -0.063 | 2 | 2 | 18 | 41.13 |
CCCN1C(=N)SN=C1C | CCCn1c(C)nsc1=N | false | CCCC1C(C)CCC1C | N=c1[nH]cns1 | 157.242 | 40.9867 | 1.14249 | 4 | 1 | 21 | 41.67 |
C=COC1=NNS(=O)(=O)C1 | C=COC1=NNS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=NN1 | 162.17 | 35.6395 | -0.607 | 4 | 1 | 16 | 67.76 |
S1C=C(N=N1)C1=CC=CS1 | c1csc(-c2csnn2)c1 | false | C1CCC(C2CCCC2)C1 | c1csc(-c2csnn2)c1 | 168.246 | 43.222 | 2.2666 | 4 | 0 | 14 | 25.78 |
CCN1NC(=S)NC2CC12 | CCN1NC(=S)NC2CC21 | false | CCC1CC(C)CC2CC12 | S=C1NNC2CC2N1 | 157.242 | 43.4424 | -0.1581 | 2 | 2 | 21 | 27.3 |
CC=C1NC(=S)NC(C)=C1 | CC=C1C=C(C)NC(=S)N1 | false | CCC1CC(C)CC(C)C1 | C=C1C=CNC(=S)N1 | 154.238 | 46.3834 | 1.2717 | 1 | 2 | 20 | 24.06 |
CC=NNC1CS(=O)(=O)C1 | CC=NNC1CS(=O)(=O)C1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCC1 | 162.214 | 39.7435 | -0.6213 | 4 | 1 | 20 | 58.53 |
NC(=S)N1C(CO)C1C#C | C#CC1C(CO)N1C(N)=S | false | CCC1C(CC)C1C(C)C | C1CN1 | 156.21 | 42.1192 | -1.0917 | 2 | 2 | 18 | 49.26 |
CNC(C=C)C1=NSC=C1 | C=CC(NC)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 154.238 | 44.1117 | 1.5896 | 3 | 1 | 20 | 24.92 |
CC1=CC(=CS1)C#CC=C | C=CC#Cc1csc(C)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 148.23 | 46.131 | 2.59402 | 1 | 0 | 18 | 0 |
CC(O)=CC1=C(C)C=CS1 | CC(O)=Cc1sccc1C | false | CC(C)CC1CCCC1C | c1ccsc1 | 154.234 | 45.3358 | 2.97532 | 2 | 1 | 20 | 20.23 |
O=S1(=O)CCN2N=CCC12 | O=S1(=O)CCN2N=CCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCN2N=CCC21 | 160.198 | 37.3898 | -0.5676 | 4 | 0 | 18 | 49.74 |
OC1=CC=NC(=O)C(Cl)=C1 | O=c1nccc(O)cc1Cl | false | CC1CCCC(C)C(C)C1 | O=c1cccccn1 | 157.556 | 37.1818 | 0.8008 | 3 | 1 | 14 | 50.19 |
CC12CC3=NSN=C3C1O2 | CC12Cc3nsnc3C1O2 | false | CC12CC3CCCC3C1C2 | C1c2nsnc2C2OC12 | 154.194 | 35.844 | 0.9242 | 4 | 0 | 16 | 38.31 |
C1N=CNNC2=C1SC=C2 | C1=NCc2sccc2NN1 | false | C1CCC2CCCC2CC1 | C1=NCc2sccc2NN1 | 153.21 | 43.2734 | 1.2065 | 4 | 2 | 17 | 36.42 |
OC1=CC=CC2=CSN=C12 | Oc1cccc2csnc12 | false | CC1CCCC2CCCC12 | c1ccc2nscc2c1 | 151.19 | 41.2848 | 2.0019 | 3 | 1 | 15 | 33.12 |
CC(CN)NC(=S)NC=C | C=CNC(=S)NC(C)CN | false | CCCC(C)CC(C)CC | 159.258 | 47.5828 | -0.0588 | 2 | 3 | 23 | 50.08 | |
CCC1OS(=O)(=O)CC1C | CCC1OS(=O)(=O)CC1C | true | CCC1CC(C)(C)CC1C | O=S1(=O)CCCO1 | 164.226 | 38.1148 | 0.7611 | 3 | 0 | 22 | 43.37 |
S=C1NC=CC2NCC2N1 | S=C1NC=CC2NCC2N1 | true | CC1CCCC2CCC2C1 | S=C1NC=CC2NCC2N1 | 155.226 | 43.5881 | -0.6818 | 2 | 3 | 19 | 36.09 |
CC(NC=O)C1=CC=CS1 | CC(NC=O)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 155.222 | 41.9337 | 1.5551 | 2 | 1 | 19 | 29.1 |
CC1CCN(N=C)S1(=O)=O | C=NN1CCC(C)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CCCN1 | 162.214 | 39.2538 | 0.026 | 3 | 0 | 20 | 49.74 |
O=S1(=O)CC2CNCC1N2 | O=S1(=O)CC2CNCC1N2 | true | CC1(C)CC2CCCC1C2 | O=S1(=O)CC2CNCC1N2 | 162.214 | 37.3682 | -1.6977 | 4 | 2 | 20 | 58.2 |
CC1=CSC2=NN=CCN12 | CC1=CSC2=NN=CCN12 | true | CC1CCC2CCCCC12 | C1=CN2CC=NN=C2S1 | 153.21 | 43.981 | 1.2519 | 4 | 0 | 17 | 27.96 |
OC1=C(Cl)C=C(N1)OC=C | C=COc1cc(Cl)c(O)[nH]1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 159.572 | 38.2925 | 1.896 | 2 | 2 | 16 | 45.25 |
OCC#CS(=O)(=O)CC=O | O=CCS(=O)(=O)C#CCO | false | CCCCC(C)(C)CCC | 162.166 | 34.7126 | -1.4467 | 4 | 1 | 16 | 71.44 | |
O=CN1CCC2=C1N=CS2 | O=CN1CCc2scnc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CCN2 | 154.194 | 39.228 | 0.662 | 3 | 0 | 16 | 33.2 |
CC1=C(O)SC2=C1C=CC2 | Cc1c(O)sc2c1C=CC2 | false | CC1CC2CCCC2C1C | C1=Cc2ccsc2C1 | 152.218 | 43.4588 | 2.33142 | 2 | 1 | 18 | 20.23 |
CC1OS(=O)(=O)OCC=C1 | CC1C=CCOS(=O)(=O)O1 | false | CC1CCCCC(C)(C)C1 | O=S1(=O)OCC=CCO1 | 164.182 | 34.5588 | 0.2227 | 4 | 0 | 18 | 52.6 |
NC(=S)N(C=N)C(=C)CO | C=C(CO)N(C=N)C(N)=S | false | CCC(C)C(CC)C(C)C | 159.214 | 43.6339 | -0.35493 | 3 | 3 | 19 | 73.34 | |
CONC(=S)N(N)C1CC1 | CONC(=S)N(N)C1CC1 | true | CCCC(C)C(C)C1CC1 | C1CC1 | 161.23 | 41.7911 | -0.2396 | 3 | 2 | 21 | 50.52 |
CCC(C=O)C1=CSN=N1 | CCC(C=O)c1csnn1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 156.21 | 39.005 | 1.2306 | 4 | 0 | 18 | 42.85 |
NN=CCN1SC=CC1=O | NN=CCn1sccc1=O | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 157.198 | 41.2584 | -0.1457 | 5 | 1 | 17 | 60.38 |
C=CCCC1OCS1(=O)=O | C=CCCC1OCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)COC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CC1NCS(=O)(=O)C1CO | CC1NCS(=O)(=O)C1CO | true | CCC1C(C)CCC1(C)C | O=S1(=O)CCNC1 | 165.214 | 37.2583 | -1.2887 | 4 | 2 | 21 | 66.4 |
CC1=C(Cl)C(=CN1)C(O)=O | Cc1[nH]cc(C(=O)O)c1Cl | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 159.572 | 37.499 | 1.67472 | 1 | 2 | 16 | 53.09 |
CC1C(=O)C(=O)CS1(=O)=O | CC1C(=O)C(=O)CS1(=O)=O | true | CC1CC(C)(C)C(C)C1C | O=C1CS(=O)(=O)CC1=O | 162.166 | 33.2628 | -1.0585 | 4 | 0 | 16 | 68.28 |
CCC=C(CC)S(C)(=O)=O | CCC=C(CC)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 162.254 | 43.5088 | 1.7349 | 2 | 0 | 24 | 34.14 | |
CC#CC1=C(O)NSC1=O | CC#Cc1c(O)[nH]sc1=O | false | CCCC1C(C)CCC1C | O=c1cc[nH]s1 | 155.178 | 39.1565 | 0.5134 | 3 | 2 | 15 | 53.09 |
ONC(=S)N1CC1CC=C | C=CCC1CN1C(=S)NO | false | CCCC1CC1C(C)CC | C1CN1 | 158.226 | 42.8282 | 0.5104 | 2 | 2 | 20 | 35.27 |
O=CC=C1CCS(=O)(=O)C1 | O=CC=C1CCS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | C=C1CCS(=O)(=O)C1 | 160.194 | 37.4178 | -0.0698 | 3 | 0 | 18 | 51.21 |
CN1C(=O)SC(C#C)=C1N | C#Cc1sc(=O)n(C)c1N | false | CCC1CC(C)C(C)C1C | O=c1[nH]ccs1 | 154.194 | 41.9074 | 0.0103 | 4 | 1 | 16 | 48.02 |
CCC(=C)S(=O)(=O)N1CC1 | C=C(CC)S(=O)(=O)N1CC1 | false | CCC(C)C(C)(C)C1CC1 | C1CN1 | 161.226 | 39.9238 | 0.5555 | 2 | 0 | 21 | 37.15 |
OC1=CSC2=C1CN1CC21 | Oc1csc2c1CN1CC21 | false | CC1CCC2C1CC1CC12 | c1cc2c(s1)C1CN1C2 | 153.206 | 39.1348 | 1.324 | 3 | 1 | 17 | 23.24 |
O=C1SC=C2CCCON12 | O=c1scc2n1OCCC2 | false | CC1CCC2CCCCC12 | O=c1scc2n1OCCC2 | 157.194 | 38.347 | 0.2846 | 4 | 0 | 17 | 31.23 |
OC1CNC1C1=NSN=C1 | OC1CNC1c1cnsn1 | false | CC1CCC1C1CCCC1 | c1nsnc1C1CCN1 | 157.198 | 36.6595 | -0.4567 | 5 | 2 | 17 | 58.04 |
C=NOCS(=O)(=O)CC#C | C#CCS(=O)(=O)CON=C | false | CCCCC(C)(C)CCC | 161.182 | 38.1208 | -0.3759 | 4 | 0 | 17 | 55.73 | |
CN1N=C(C)S(=O)(=O)C1=O | CC1=NN(C)C(=O)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | O=C1NN=CS1(=O)=O | 162.17 | 35.1878 | -0.2 | 4 | 0 | 16 | 66.81 |
CC1C(NNS1(=O)=O)C=C | C=CC1NNS(=O)(=O)C1C | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCNN1 | 162.214 | 38.6382 | -0.6329 | 3 | 2 | 20 | 58.2 |
NC1=NSC(N2CC2)=C1O | Nc1nsc(N2CC2)c1O | false | CC1CCC(C2CC2)C1C | c1cc(N2CC2)sn1 | 157.198 | 40.4042 | 0.2509 | 5 | 2 | 17 | 62.15 |
CCCN1CC(N)S1(=O)=O | CCCN1CC(N)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 164.23 | 38.7592 | -0.6734 | 3 | 1 | 22 | 63.4 |
NC1C2CN2S(=O)(=O)C1O | NC1C2CN2S(=O)(=O)C1O | true | CC1C2CC2C(C)(C)C1C | O=S1(=O)CCC2CN21 | 164.186 | 33.396 | -2.3403 | 4 | 2 | 18 | 83.4 |
NNS(=O)(=O)C1(O)CCC1 | NNS(=O)(=O)C1(O)CCC1 | true | CCC(C)(C)C1(C)CCC1 | C1CCC1 | 166.202 | 35.0437 | -1.348 | 4 | 3 | 20 | 92.42 |
COC(=O)C1=C(C)SC=C1 | COC(=O)c1ccsc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.206 | 40.3955 | 1.84312 | 3 | 0 | 18 | 26.3 |
CNC(=S)NC(=C)NC=O | C=C(NC=O)NC(=S)NC | false | CCCC(C)CC(C)CC | 159.214 | 43.1331 | -0.7025 | 2 | 3 | 19 | 53.16 | |
S1C=NN=C1C1C=CC=C1 | C1=CC(c2nncs2)C=C1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2nncs2)C=C1 | 150.206 | 40.93 | 1.7477 | 3 | 0 | 16 | 25.78 |
CCN1SNC(=O)C1=NC | CCn1s[nH]c(=O)c1=NC | false | CCC1CCC(C)C1CC | N=c1[nH]s[nH]c1=O | 159.214 | 40.0907 | -0.2117 | 4 | 1 | 19 | 50.15 |
CC(CN)OC1=NC=NS1 | CC(CN)Oc1ncns1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 159.214 | 39.0534 | 0.2641 | 5 | 1 | 19 | 61.03 |
ON1C(=C)CCNNC1=S | C=C1CCNNC(=S)N1O | false | CC1CCCCC(C)C1C | C=C1CCNNC(=S)N1 | 159.214 | 41.1189 | -0.0259 | 3 | 3 | 19 | 47.53 |
ON1C(=C)C2CN2S1(=O)=O | C=C1C2CN2S(=O)(=O)N1O | false | CC1C2CC2C(C)(C)C1C | C=C1NS(=O)(=O)N2CC12 | 162.17 | 32.1793 | -0.8661 | 3 | 1 | 16 | 60.62 |
CN=C1SNC(CC=O)=C1 | CN=c1cc(CC=O)[nH]s1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 156.21 | 39.9247 | 0.3481 | 3 | 1 | 18 | 45.22 |
CCC1N(C)C=NS1(=O)=O | CCC1N(C)C=NS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CNC=N1 | 162.214 | 39.2538 | 0.026 | 3 | 0 | 20 | 49.74 |
C=C(NC(=S)NC=O)C#C | C#CC(=C)NC(=S)NC=O | false | CCCC(C)CC(C)CC | 154.194 | 42.9064 | -0.2462 | 2 | 2 | 16 | 41.13 | |
COC(C)C1=C(O)SC=C1 | COC(C)c1ccsc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 158.222 | 41.4078 | 2.1611 | 3 | 1 | 20 | 29.46 |
C(C1CCC1)C1=CC=CS1 | c1csc(CC2CCC2)c1 | false | C1CCC(CC2CCC2)C1 | c1csc(CC2CCC2)c1 | 152.262 | 45.364 | 3.0907 | 1 | 0 | 22 | 0 |
CC1C2C=CN(N12)C(N)=S | CC1C2C=CN(C(N)=S)N12 | false | CC(C)C1CCC2C(C)C12 | C1=CC2CN2N1 | 155.226 | 42.8534 | 0.047 | 2 | 1 | 19 | 32.27 |
CS(=O)(=O)N1CC1C1CN1 | CS(=O)(=O)N1CC1C1CN1 | true | CC(C)(C)C1CC1C1CC1 | C1NC1C1CN1 | 162.214 | 37.1285 | -1.398 | 3 | 1 | 20 | 59.09 |
CC=C(C#C)S(=O)(=O)C#C | C#CC(=CC)S(=O)(=O)C#C | false | CCC(CC)C(C)(C)CC | 154.19 | 40.3428 | 0.5289 | 2 | 0 | 16 | 34.14 | |
ClC1=C(SN=C1)C(=C)C=C | C=CC(=C)c1sncc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 171.652 | 46.355 | 2.9957 | 2 | 0 | 16 | 12.89 |
CNNC1=CC=CC=C1Cl | CNNc1ccccc1Cl | false | CCCC1CCCCC1C | c1ccccc1 | 156.616 | 44.1344 | 1.8863 | 2 | 2 | 19 | 24.06 |
CN1CCC2NS(=O)(=O)C12 | CN1CCC2NS(=O)(=O)C21 | false | CC1CCC2CC(C)(C)C12 | O=S1(=O)NC2CCNC21 | 162.214 | 36.8785 | -1.0504 | 3 | 1 | 20 | 49.41 |
CONC(=S)NC=CC=C | C=CC=CNC(=S)NOC | false | CCCCCC(C)CCC | 158.226 | 45.2154 | 0.7116 | 2 | 2 | 20 | 33.29 | |
NN1CC2(CC2)CS1(=O)=O | NN1CC2(CC2)CS1(=O)=O | true | CC1CC2(CC2)CC1(C)C | O=S1(=O)CC2(CC2)CN1 | 162.214 | 36.3472 | -0.7143 | 3 | 1 | 20 | 63.4 |
NC1=C(SN=C1)C(=C)C=C | C=CC(=C)c1sncc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 152.222 | 45.7574 | 1.9245 | 3 | 1 | 18 | 38.91 |
CC(C)N1C=C(N)SC1=N | CC(C)n1cc(N)sc1=N | false | CC1CC(C)C(C(C)C)C1 | N=c1[nH]ccs1 | 157.242 | 42.9611 | 1.19217 | 4 | 2 | 21 | 54.8 |
O=S1(=O)COC2(COC2)C1 | O=S1(=O)COC2(COC2)C1 | true | CC1(C)CCC2(CCC2)C1 | O=S1(=O)COC2(COC2)C1 | 164.182 | 33.2888 | -0.8421 | 4 | 0 | 18 | 52.6 |
CC#CS(=O)(=O)CC(C)O | CC#CS(=O)(=O)CC(C)O | true | CCCC(C)(C)CC(C)C | 162.21 | 38.9176 | -0.2372 | 3 | 1 | 20 | 54.37 | |
CN=C1SC(=O)N(C)N1C | CN=c1sc(=O)n(C)n1C | false | CCC1CC(C)C(C)C1C | N=c1[nH][nH]c(=O)s1 | 159.214 | 40.018 | -0.6842 | 5 | 0 | 19 | 39.29 |
CC(CN)N1C=CSC1=N | CC(CN)n1ccsc1=N | false | CCC(C)C1CCCC1C | N=c1[nH]ccs1 | 157.242 | 41.9291 | 0.54877 | 4 | 2 | 21 | 54.8 |
CC1C(=N)NCCS1(=O)=O | CC1C(=N)NCCS1(=O)=O | true | CC1CCCC(C)(C)C1C | N=C1CS(=O)(=O)CCN1 | 162.214 | 38.9782 | -0.62983 | 3 | 2 | 20 | 70.02 |
CC(=C)CN1CS(=O)(=O)C1 | C=C(C)CN1CS(=O)(=O)C1 | false | CC(C)CC1CC(C)(C)C1 | O=S1(=O)CNC1 | 161.226 | 40.1738 | 0.2079 | 3 | 0 | 21 | 37.38 |
CCC1CC2=CC(Cl)=CN12 | CCC1Cc2cc(Cl)cn21 | false | CCC1CC2CC(C)CC12 | c1cc2n(c1)CC2 | 155.628 | 42.474 | 2.6487 | 1 | 0 | 20 | 4.93 |
NC(=S)N1CCC=CCN1 | NC(=S)N1CCC=CCN1 | true | CC(C)C1CCCCCC1 | C1=CCNNCC1 | 157.242 | 45.2511 | -0.0035 | 2 | 2 | 21 | 41.29 |
CCC1=CSC(O)=C1NC | CCc1csc(O)c1NC | false | CCC1CCC(C)C1CC | c1ccsc1 | 157.238 | 44.9085 | 2.0578 | 3 | 2 | 21 | 32.26 |
OC1=CSC=C1C#CC#C | C#CC#Cc1cscc1O | false | CCCCC1CCCC1C | c1ccsc1 | 148.186 | 41.6948 | 1.4384 | 2 | 1 | 14 | 20.23 |
CCC1=C2CCCC2=CS1 | CCc1scc2c1CCC2 | false | CCC1CCC2CCCC12 | c1scc2c1CCC2 | 152.262 | 45.722 | 2.7992 | 1 | 0 | 22 | 0 |
CCCCN1SC(=O)C=N1 | CCCCn1ncc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1cn[nH]s1 | 158.226 | 41.282 | 1.1049 | 4 | 0 | 20 | 34.89 |
CNC(=S)NC(C)C(C)=C | C=C(C)C(C)NC(=S)NC | false | CCC(C)CC(C)C(C)C | 158.27 | 49.0694 | 1.0449 | 1 | 2 | 24 | 24.06 | |
ClC1=CSC2=C1C(=C)C=C2 | C=C1C=Cc2scc(Cl)c21 | false | CC1CCC2CCC(C)C12 | C=C1C=Cc2sccc21 | 168.648 | 47.397 | 3.4415 | 1 | 0 | 15 | 0 |
NC1CN(C(N)=S)C(=C)C1 | C=C1CC(N)CN1C(N)=S | false | CC1CC(C)C(C(C)C)C1 | C=C1CCCN1 | 157.242 | 45.2238 | -0.2233 | 2 | 2 | 21 | 55.28 |
CS(=O)(=O)OC=COC=C | C=COC=COS(C)(=O)=O | false | CCCCCCC(C)(C)C | 164.182 | 36.3508 | 0.5939 | 4 | 0 | 18 | 52.6 | |
C#CCC#CC1=CN=CS1 | C#CCC#Cc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 147.202 | 42.442 | 1.5179 | 2 | 0 | 15 | 12.89 |
CC(=O)C1=NC(C=O)=CS1 | CC(=O)c1nc(C=O)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 155.178 | 37.506 | 1.1582 | 4 | 0 | 15 | 47.03 |
CCC1C(C)(C)OS1(=O)=O | CCC1C(C)(C)OS1(=O)=O | true | CCC1C(C)(C)CC1(C)C | O=S1(=O)CCO1 | 164.226 | 38.1628 | 0.9036 | 3 | 0 | 22 | 43.37 |
NN1SC(=CC1=N)[N+]([O-])=O | N=c1cc([N+](=O)[O-])sn1N | false | CC(C)C1CC(C)C(C)C1 | N=c1ccs[nH]1 | 160.158 | 34.9685 | -0.34893 | 6 | 2 | 14 | 97.94 |
CC12CC(C1)NS(=O)(=O)O2 | CC12CC(C1)NS(=O)(=O)O2 | true | CC1(C)CC2CC(C)(C2)C1 | O=S1(=O)NC2CC(C2)O1 | 163.198 | 34.5675 | -0.2279 | 3 | 1 | 19 | 55.4 |
CC(=O)NNC(=S)NC=C | C=CNC(=S)NNC(C)=O | false | CCCC(C)CCC(C)C | 159.214 | 42.8831 | -0.3549 | 2 | 3 | 19 | 53.16 | |
CNC(C)C1NCS1(=O)=O | CNC(C)C1NCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CNC1 | 164.23 | 39.2322 | -1.1041 | 4 | 2 | 22 | 58.2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.