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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COCC(CN=CN)S(=O)(=O)NO | COCC(CN=CN)S(=O)(=O)NO | true | CCCCC(CCC)C(C)(C)CC | 211.243 | 47.0524 | -1.703 | 5 | 3 | 26 | 114.01 | |
N=CNNCCOC1COS1(=O)=O | N=CNNCCOC1COS1(=O)=O | true | CCCCCCCC1CCC1(C)C | O=S1(=O)CCO1 | 209.227 | 44.5339 | -1.60963 | 6 | 3 | 24 | 100.51 |
ONS(=O)(=O)CCC=CCNN=C | C=NNCC=CCCS(=O)(=O)NO | false | CCCCCCCCC(C)(C)CC | 207.255 | 50.0177 | -0.5535 | 5 | 3 | 26 | 90.79 | |
NC(=S)N1CCC(O)(C1)C(=O)C=C | C=CC(=O)C1(O)CCN(C(N)=S)C1 | false | CCC(C)C1(C)CCC(C(C)C)C1 | C1CCNC1 | 200.263 | 53.1292 | -0.5781 | 3 | 2 | 25 | 66.56 |
NNC(=S)NC1=NC2=CCC=C2C1 | NNC(=S)NC1=NC2=CCC=C2C1 | true | CCC(C)CC1CC2CCCC2C1 | C1=NC2=CCC=C2C1 | 194.263 | 55.8918 | 0.3404 | 3 | 3 | 23 | 62.44 |
CN1CC1C(=CC=O)C1=CSN=C1 | CN1CC1C(=CC=O)c1cnsc1 | false | CCCC(C1CCCC1)C1CC1C | C=C(c1cnsc1)C1CN1 | 194.259 | 52.573 | 1.0394 | 4 | 0 | 23 | 32.97 |
CCNC1(C)C(C)(NS1(=O)=O)C#C | C#CC1(C)NS(=O)(=O)C1(C)NCC | false | CCCC1(C)C(C)(C)CC1(C)CC | O=S1(=O)CCN1 | 202.279 | 51.3752 | -0.363 | 3 | 2 | 27 | 58.2 |
CC1=C(C=CS1)C1=NNC(C=C)=N1 | C=Cc1nc(-c2ccsc2C)n[nH]1 | false | CCC1CCC(C2CCCC2C)C1 | c1nc(-c2ccsc2)n[nH]1 | 191.259 | 54.5237 | 2.48462 | 3 | 1 | 22 | 41.57 |
CC1C(NCC=C)C1OS(C)(=O)=O | C=CCNC1C(C)C1OS(C)(=O)=O | false | CCCCC1C(C)C1CC(C)(C)C | C1CC1 | 205.279 | 50.8685 | 0.1251 | 4 | 1 | 28 | 55.4 |
CC1CC1C(=O)C1=C(C=C)N=CS1 | C=Cc1ncsc1C(=O)C1CC1C | false | CCC1CCCC1C(C)C1CC1C | O=C(c1cncs1)C1CC1 | 193.271 | 53.8065 | 2.6248 | 3 | 0 | 24 | 29.96 |
OC1=C(CN2CCC2C=C)SN=N1 | C=CC1CCN1Cc1snnc1O | false | CCC1CCC1CC1CCCC1C | c1nnsc1CN1CCC1 | 197.263 | 50.5858 | 1.004 | 5 | 1 | 24 | 49.25 |
CN1CC2(N)C1CC1=C(N)SC=C21 | CN1CC2(N)c3csc(N)c3CC12 | false | CC1CCC2C1CC1C(C)CC12C | c1scc2c1CC1NCC21 | 195.291 | 54.7188 | 0.3544 | 4 | 2 | 26 | 55.28 |
NC(=S)N(OC1CC1)C(=N)C1CN1 | N=C(C1CN1)N(OC1CC1)C(N)=S | false | CC(C)C(CC1CC1)C(C)C1CC1 | N=C(NOC1CC1)C1CN1 | 200.267 | 52.2488 | -0.42493 | 4 | 3 | 25 | 84.28 |
NN1C2=CCNC2CN(C=O)C1=S | NN1C(=S)N(C=O)CC2NCC=C21 | false | CCC1CC2CCCC2C(C)C1C | S=C1NCC2NCC=C2N1 | 198.251 | 51.2681 | -1.2253 | 4 | 2 | 23 | 61.6 |
NCCC1=CC=CNS(=O)(=O)C1O | NCCC1=CC=CNS(=O)(=O)C1O | true | CCCC1CCCCC(C)(C)C1C | O=S1(=O)CC=CC=CN1 | 204.251 | 48.9567 | -0.9733 | 4 | 3 | 25 | 92.42 |
NN1CCCOCCC(O)S1(=O)=O | NN1CCCOCCC(O)S1(=O)=O | true | CC1CCCCCCC(C)C1(C)C | O=S1(=O)CCCOCCCN1 | 210.255 | 45.873 | -1.3793 | 5 | 2 | 27 | 92.86 |
CCCNC1=CSC2=C1N=CN2O | CCCNc1csc2c1ncn2O | false | CCCCC1CCC2C(C)CCC12 | c1nc2ccsc2[nH]1 | 197.263 | 53.5752 | 2.157 | 5 | 2 | 24 | 50.08 |
CC(C(=C)C(C)=O)C1=CNSC1=N | C=C(C(C)=O)C(C)c1c[nH]sc1=N | false | CC(C)C(C)C(C)C1CCCC1C | N=c1cc[nH]s1 | 196.275 | 52.7604 | 1.80437 | 3 | 2 | 25 | 56.71 |
CC12CCN1C1=C(CC2)C(N)=NS1 | CC12CCc3c(N)nsc3N1CC2 | false | CC1CCC2C1CCC1(C)CCC21 | c1nsc2c1CCC1CCN21 | 195.291 | 55.2154 | 1.6403 | 4 | 1 | 26 | 42.15 |
CC1C2CN3C1C2C1=C3SC(C)=C1 | Cc1cc2c(s1)N1CC3C(C)C1C23 | false | CC1CC2C3CC4C(C)C3C4C2C1 | c1cc2c(s1)N1CC3CC1C23 | 191.299 | 55.585 | 2.60822 | 2 | 0 | 26 | 3.24 |
CC(C=O)C1(C)CC1S(=O)(=O)CO | CC(C=O)C1(C)CC1S(=O)(=O)CO | true | CCC(C)C1(C)CC1C(C)(C)CC | C1CC1 | 206.263 | 47.7456 | -0.0354 | 4 | 1 | 27 | 71.44 |
CC1C2CC3=C(SC4=NCCN34)C12 | CC1C2CC3=C(SC4=NCCN43)C12 | false | CC1C2CC3C4CCCC4CC3C12 | C1CN2C(=N1)SC1=C2CC2CC12 | 192.287 | 54.386 | 1.9022 | 3 | 0 | 25 | 15.6 |
CCC=NN1CCC1C1=CSN=C1 | CCC=NN1CCC1c1cnsc1 | false | CCCCC1CCC1C1CCCC1 | c1nscc1C1CCN1 | 195.291 | 54.961 | 2.2857 | 4 | 0 | 26 | 28.49 |
CC12NC(=S)NC1(CO)C1CC2C1 | CC12NC(=S)NC1(CO)C1CC2C1 | true | CCC12CC(C)CC1(C)C1CC2C1 | S=C1NC2C3CC(C3)C2N1 | 198.291 | 53.3052 | -0.0063 | 2 | 3 | 27 | 44.29 |
ClC1=C2CNC2=CC=C1ONC=O | O=CNOc1ccc2c(c1Cl)CN2 | false | CCCCC1CCC2CCC2C1C | c1ccc2c(c1)CN2 | 198.609 | 48.6064 | 1.3053 | 3 | 2 | 20 | 50.36 |
ClC1=CNC2=C1CCC(=N)NC2=C | C=C1NC(=N)CCc2c(Cl)c[nH]c21 | false | CC1CCC2C(C)CCC2C(C)C1 | C=C1NC(=N)CCc2cc[nH]c21 | 195.653 | 54.0201 | 2.15187 | 1 | 3 | 23 | 51.67 |
COC1C(O)CC11NS(=O)(=O)C=C1 | COC1C(O)CC12C=CS(=O)(=O)N2 | false | CCC1C(C)CC12CCC(C)(C)C2 | O=S1(=O)C=CC2(CCC2)N1 | 205.235 | 45.3473 | -1.0485 | 4 | 2 | 24 | 75.63 |
CN(C)C1C2CN2C(=S)NC1=NO | CN(C)C1C(=NO)NC(=S)N2CC12 | false | CCC1CC(C)C2CC2C1C(C)C | N=C1CC2CN2C(=S)N1 | 200.267 | 52.9242 | -0.7234 | 4 | 2 | 25 | 50.87 |
CC(=C)CC=C(CC#C)NC(N)=S | C#CCC(=CCC(=C)C)NC(N)=S | false | CCCC(CCC(C)C)CC(C)C | 194.303 | 60.8851 | 1.693 | 1 | 2 | 27 | 38.05 | |
ON1C=C(Cl)C=C1C1=NC(=C)CN1 | C=C1CNC(c2cc(Cl)cn2O)=N1 | false | CC1CCC(C2CC(C)CC2C)C1 | C=C1CNC(c2ccc[nH]2)=N1 | 197.625 | 50.3062 | 1.2423 | 4 | 2 | 21 | 49.55 |
CN1SC(N)=C(N2CCC2=O)C1=N | Cn1sc(N)c(N2CCC2=O)c1=N | false | CC1CC(C)C(C2CCC2C)C1C | N=c1[nH]scc1N1CCC1=O | 198.251 | 50.5271 | -0.11503 | 5 | 2 | 23 | 75.11 |
C#CC1CNCC2=NC(=CS2)C#C1 | C#CC1C#Cc2csc(n2)CNC1 | false | CCC1CCCC2CCC(CC1)C2 | C1#Cc2csc(n2)CNCC1 | 188.255 | 53.0217 | 0.8472 | 3 | 1 | 21 | 24.92 |
CC(C(=O)C#CC1CN1)S(C)(=O)=O | CC(C(=O)C#CC1CN1)S(C)(=O)=O | true | CC(CCC1CC1)C(C)C(C)(C)C | C1CN1 | 201.247 | 48.8795 | -1.0362 | 4 | 1 | 24 | 73.15 |
CC(C)C1CC(=N)N=C1NC(N)=S | CC(C)C1CC(=N)N=C1NC(N)=S | true | CC(C)CC1CC(C)CC1C(C)C | N=C1CCC=N1 | 198.295 | 58.0278 | 0.87127 | 2 | 3 | 27 | 74.26 |
OC1=C(Cl)C=C2CC3=NSN=C3N12 | Oc1c(Cl)cc2n1-c1nsnc1C2 | false | CC1CC2CC3CCCC3C2C1C | c1cc2n(c1)-c1nsnc1C2 | 213.649 | 48.7168 | 1.592 | 5 | 1 | 17 | 50.94 |
NC(=S)NC1C(C#N)N2C=CC=C12 | N#CC1C(NC(N)=S)c2cccn21 | false | CCC1C2CCCC2C1CC(C)C | c1cc2n(c1)CC2 | 192.247 | 51.7441 | 0.44068 | 3 | 2 | 21 | 66.77 |
NN1C=CCN(CC=CCO)C1=S | NN1C=CCN(CC=CCO)C1=S | true | CCCCCC1CCCC(C)C1C | S=C1NC=CCN1 | 199.279 | 55.5632 | -0.1752 | 3 | 2 | 26 | 52.73 |
CCC1C(N)C(O)C2CS(=O)(=O)N12 | CCC1C(N)C(O)C2CS(=O)(=O)N12 | true | CCC1C(C)C(C)C2CC(C)(C)C12 | O=S1(=O)CC2CCCN21 | 206.267 | 47.475 | -1.5192 | 4 | 2 | 27 | 83.63 |
COC=COC1=CC(=CS1)C#CC | CC#Cc1csc(OC=COC)c1 | false | CCCCCC1CCC(CCC)C1 | c1ccsc1 | 194.255 | 53.648 | 2.6159 | 3 | 0 | 23 | 18.46 |
CN1C2CC2C(C)=NN(C=N)C1=S | CC1=NN(C=N)C(=S)N(C)C2CC12 | false | CCC1CC(C)C2CC2C(C)C1C | S=C1NN=CC2CC2N1 | 196.279 | 55.9877 | 0.89017 | 3 | 1 | 25 | 42.69 |
CC1CC1CN=C1NN=CS1(=O)=O | CC1CC1CN=C1NN=CS1(=O)=O | true | CC1CC1CCC1CCCC1(C)C | O=S1(=O)C=NNC1=NCC1CC1 | 201.251 | 50.1205 | -0.0403 | 4 | 1 | 24 | 70.89 |
CC=C(CN)OC(=NO)S(N)(=O)=O | CC=C(CN)OC(=NO)S(N)(=O)=O | true | CCC(CC)CC(CC)C(C)(C)C | 209.227 | 46.2251 | -1.1008 | 6 | 3 | 24 | 128 | |
CN1C=C(C=O)C2=CSC(C=O)=C12 | Cn1cc(C=O)c2csc(C=O)c21 | false | CCC1CC(C)C2C(CC)CCC12 | c1cc2cscc2[nH]1 | 193.227 | 51.571 | 1.8648 | 4 | 0 | 20 | 39.07 |
NC(C1CC1)C1=CN2C=CSC2=C1 | NC(c1cc2sccn2c1)C1CC1 | false | CC(C1CC1)C1CC2CCCC2C1 | c1cn2cc(CC3CC3)cc2s1 | 192.287 | 54.9264 | 2.4106 | 3 | 1 | 25 | 30.43 |
CN1CC(=O)C2(CC=CO2)S1(=O)=O | CN1CC(=O)C2(CC=CO2)S1(=O)=O | true | CC1CC(C)C2(CCCC2)C1(C)C | O=C1CNS(=O)(=O)C12CC=CO2 | 203.219 | 44.1298 | -0.539 | 4 | 0 | 22 | 63.68 |
NC1=C(NC2CCCC=C2)C=CS1 | Nc1sccc1NC1C=CCCC1 | false | CC1CCCC1CC1CCCCC1 | C1=CC(Nc2ccsc2)CCC1 | 194.303 | 59.1331 | 2.8509 | 3 | 2 | 27 | 38.05 |
NC1C2(CN2)C2CCCN2S1(=O)=O | NC1C2(CN2)C2CCCN2S1(=O)=O | true | CC1C(C)(C)C2CCCC2C12CC2 | O=S1(=O)CC2(CN2)C2CCCN21 | 203.267 | 47.3569 | -1.579 | 4 | 2 | 26 | 85.34 |
[O-][N+](=O)C1=CC2=C(NN=N2)C=C1Cl | O=[N+]([O-])c1cc2nn[nH]c2cc1Cl | false | CC(C)C1CC2CCCC2CC1C | c1ccc2[nH]nnc2c1 | 198.569 | 45.5531 | 1.5195 | 4 | 1 | 16 | 84.71 |
CCC(C)N(C=COC=O)C(N)=S | CCC(C)N(C=COC=O)C(N)=S | true | CCCCCC(C(C)C)C(C)CC | 202.279 | 54.6664 | 0.9747 | 3 | 1 | 27 | 55.56 | |
CNC1=C2C(N)CC2=C(S1)C1CN1 | CNc1sc(C2CN2)c2c1C(N)C2 | false | CCC1CC(C2CC2)C2CC(C)C12 | c1sc(C2CN2)c2c1CC2 | 195.291 | 55.2418 | 0.99 | 4 | 3 | 26 | 59.99 |
COS(=O)(=O)C(N=C(C)N)C1CO1 | COS(=O)(=O)C(N=C(C)N)C1CO1 | true | CCC(C)(C)C(CC(C)C)C1CC1 | C1CO1 | 208.239 | 46.7532 | -0.9354 | 5 | 1 | 25 | 94.28 |
CN(C)N1C(=N)CC=C1S(C)(=O)=O | CN(C)N1C(=N)CC=C1S(C)(=O)=O | true | CC(C)C1C(C)CCC1C(C)(C)C | N=C1CC=CN1 | 203.267 | 50.7965 | 0.03197 | 4 | 1 | 26 | 64.47 |
C#CC1=C2NN=C(C3CC3)C2=CS1 | C#Cc1scc2c(C3CC3)n[nH]c12 | false | CCC1CCC2C1CCC2C1CC1 | c1scc2c(C3CC3)n[nH]c12 | 188.255 | 53.8807 | 2.4831 | 2 | 1 | 21 | 28.68 |
O=CC1C2CCC3CN1C3S2(=O)=O | O=CC1C2CCC3CN1C3S2(=O)=O | true | CCC1C2CC3CCC1C(C)(C)C32 | O=S1(=O)C2CCC3CN(C2)C31 | 201.247 | 45.7778 | -0.5974 | 4 | 0 | 24 | 54.45 |
CC1(CN1)S(=O)(=O)N1CCC(=O)C1 | CC1(S(=O)(=O)N2CCC(=O)C2)CN1 | false | CC1CCC(C(C)(C)C2(C)CC2)C1 | O=C1CCN(S(=O)(=O)C2CN2)C1 | 204.251 | 46.5245 | -1.0896 | 4 | 1 | 25 | 76.39 |
N=C1OC2=C(SC=C2)N1C(=O)C#N | N#CC(=O)n1c(=N)oc2ccsc21 | false | CCC(C)C1C(C)CC2CCCC21 | N=c1[nH]c2sccc2o1 | 193.187 | 44.1752 | 0.93905 | 6 | 1 | 16 | 82.78 |
NC1C(O)C1NN=CC1=CSC=C1 | NC1C(O)C1NN=Cc1ccsc1 | false | CC1C(C)C1CCCC1CCCC1 | C(=NNC1CC1)c1ccsc1 | 197.263 | 52.8189 | -0.258 | 5 | 3 | 24 | 70.64 |
CC(=N)N(CC=O)C1=CSC(N)=C1 | CC(=N)N(CC=O)c1csc(N)c1 | false | CCCC(C(C)C)C1CCC(C)C1 | c1ccsc1 | 197.263 | 55.5421 | 1.33277 | 4 | 2 | 24 | 70.18 |
CC1=C(Cl)C(=O)N(N=C)N1C1CC1 | C=Nn1c(=O)c(Cl)c(C)n1C1CC1 | false | CCC1C(C)C(C)C(C)C1C1CC1 | O=c1ccn(C2CC2)[nH]1 | 199.641 | 51.657 | 1.41022 | 4 | 0 | 23 | 39.29 |
CN=C1SN(CCNC(C)=O)C=N1 | CN=c1ncn(CCNC(C)=O)s1 | false | CCC1CCC(CCCC(C)C)C1 | N=c1nc[nH]s1 | 200.267 | 50.2747 | -0.3888 | 5 | 1 | 25 | 59.28 |
CN=C(C1CC1C)N(C)C(=S)NN | CN=C(C1CC1C)N(C)C(=S)NN | true | CCC(C)C(C)C(CC)C1CC1C | C1CC1 | 200.311 | 58.3141 | 0.3507 | 3 | 2 | 29 | 53.65 |
N=CNCC12NN=CC1CS2(=O)=O | N=CNCC12NN=CC1CS2(=O)=O | true | CCCCC12CCCC1CC2(C)C | O=S1(=O)CC2C=NNC21 | 202.239 | 48.4219 | -1.48703 | 5 | 3 | 23 | 94.41 |
CC(N)CN1NC(=S)NC(=O)C=C1 | CC(N)CN1C=CC(=O)NC(=S)N1 | false | CC(C)CC1CCC(C)CC(C)C1 | O=C1C=CNNC(=S)N1 | 200.267 | 53.3718 | -0.9314 | 4 | 3 | 25 | 70.39 |
CC(CS(=O)(=O)OC1CC1)=CC#C | C#CC=C(C)CS(=O)(=O)OC1CC1 | false | CCCC(C)CC(C)(C)CC1CC1 | C1CC1 | 200.259 | 50.4838 | 1.0747 | 3 | 0 | 25 | 43.37 |
CCCC1=CC2C=CC1(O)S2(=O)=O | CCCC1=CC2C=CC1(O)S2(=O)=O | true | CCCC1CC2CCC1(C)C2(C)C | O=S1(=O)C2C=CC1C=C2 | 200.259 | 49.7886 | 0.7683 | 3 | 1 | 25 | 54.37 |
CC1=C(C(=O)C=C1N)C1=CN=NS1 | CC1=C(c2cnns2)C(=O)C=C1N | false | CC1CC(C)C(C2CCCC2)C1C | O=C1C=CC=C1c1cnns1 | 193.231 | 49.7804 | 0.7369 | 5 | 1 | 20 | 68.87 |
OCC=CC=CC(=C)S(=O)(=O)CO | C=C(C=CC=CCO)S(=O)(=O)CO | false | CCCCCCC(C)C(C)(C)CC | 204.247 | 50.5114 | -0.0306 | 4 | 2 | 25 | 74.6 | |
OC1C2CC3OS(=O)(=O)CC2NC13 | O=S1(=O)CC2NC3C(CC2C3O)O1 | false | CC1C2CC3CC(C)(C)CC2CC31 | O=S1(=O)CC2NC3CC2CC3O1 | 205.235 | 43.4853 | -1.5638 | 5 | 2 | 24 | 75.63 |
NC1=NC(=CS1)C1=CC=NN=CC1 | Nc1nc(C2=CC=NN=CC2)cs1 | false | CC1CCC(C2CCCCCC2)C1 | C1=NN=CCC(c2cscn2)=C1 | 192.247 | 56.1044 | 1.569 | 5 | 1 | 21 | 63.63 |
OC12CC11C=NN=CC1S(=O)(=O)C2 | O=S1(=O)CC2(O)CC23C=NN=CC31 | false | CC1(C)CC2(C)CC23CCCCC13 | O=S1(=O)CC2CC23C=NN=CC31 | 200.219 | 46.5586 | -1.0252 | 5 | 1 | 21 | 79.09 |
C=CC(=C)OCCC1=CNC(=N)S1 | C=CC(=C)OCCc1c[nH]c(=N)s1 | false | CCC(C)CCCC1CCC(C)C1 | N=c1[nH]ccs1 | 196.275 | 53.5174 | 1.81447 | 3 | 2 | 25 | 48.87 |
CN1C2=CSN=C2COCC11CC1 | CN1c2csnc2COCC12CC2 | false | CC1C2CCCC2CCCC12CC2 | c1snc2c1NC1(CC1)COC2 | 196.275 | 52.138 | 1.6421 | 4 | 0 | 25 | 25.36 |
CCC1NS(=O)(=O)N(C)C=C1C#N | CCC1NS(=O)(=O)N(C)C=C1C#N | true | CCC1CC(C)C(C)(C)CC1CC | O=S1(=O)NC=CCN1 | 201.251 | 47.5935 | -0.04772 | 3 | 1 | 24 | 73.2 |
CN1C=CC2=C1CNS(=O)(=O)N2N | Cn1ccc2c1CNS(=O)(=O)N2N | false | CC1CCC2C1CCC(C)(C)C2C | O=S1(=O)NCc2[nH]ccc2N1 | 202.239 | 47.8389 | -0.9468 | 4 | 2 | 23 | 80.36 |
CON=CN=C(NN)C1=CC=CS1 | CON=CN=C(NN)c1cccs1 | false | CCCCCC(CC)C1CCCC1 | c1ccsc1 | 198.251 | 53.6801 | 0.5477 | 4 | 2 | 23 | 72 |
CC=C1CS(=O)(=O)OC(C)CC1=O | CC=C1CS(=O)(=O)OC(C)CC1=O | true | CCC1CC(C)(C)CC(C)CC1C | C=C1CS(=O)(=O)OCCC1=O | 204.247 | 47.7148 | 0.6404 | 4 | 0 | 25 | 60.44 |
NC1CNCC2=C(SC=C2)C1C=C | C=CC1c2sccc2CNCC1N | false | CCC1C(C)CCCC2CCCC21 | c1cc2c(s1)CCCNC2 | 194.303 | 56.9391 | 1.4482 | 3 | 2 | 27 | 38.05 |
CC1=CC2=NN=CCC=C(C)N1S2 | CC1=CCC=NN=C2C=C(C)N1S2 | false | CC1CCCCCC2CC(C)C1C2 | C1=CN2C=CC(=NN=CC1)S2 | 193.275 | 57.488 | 2.5458 | 4 | 0 | 24 | 27.96 |
O=C1CS(=O)(=O)C23CCN2CC=C13 | O=C1CS(=O)(=O)C23CCN2CC=C13 | true | CC1CC(C)(C)C23CCC2CCC13 | O=C1CS(=O)(=O)C23CCN2CC=C13 | 199.231 | 45.7978 | -0.6741 | 4 | 0 | 22 | 54.45 |
O=S1(=O)NC2COCC22ON=CC12 | O=S1(=O)NC2COCC23ON=CC31 | false | CC1(C)CC2CCCC23CCCC13 | O=S1(=O)NC2COCC23ON=CC31 | 204.207 | 42.7585 | -1.5584 | 5 | 1 | 21 | 76.99 |
C1C2C3CC1CC1=CSC(CC23)=N1 | c1sc2nc1CC1CC3C(C2)C3C1 | false | C1CC2CC1CC1CC3C(C2)C3C1 | c1sc2nc1CC1CC3C(C2)C3C1 | 191.299 | 52.716 | 2.5139 | 2 | 0 | 26 | 12.89 |
CNC(C(C)C)C1=CC(Cl)=CN=N1 | CNC(c1cc(Cl)cnn1)C(C)C | false | CCC(C(C)C)C1CCCC(C)C1 | c1ccnnc1 | 199.685 | 53.6807 | 2.0465 | 3 | 1 | 27 | 37.81 |
CC1N=CN(C=O)C2=C1C(Cl)=CN2 | CC1N=CN(C=O)c2[nH]cc(Cl)c21 | false | CCC1CCC(C)C2C(C)CCC12 | C1=NCc2cc[nH]c2N1 | 197.625 | 51.2527 | 1.7338 | 2 | 1 | 21 | 48.46 |
CNCC1=CC(CS(=O)(=O)O1)=NO | CNCC1=CC(=NO)CS(=O)(=O)O1 | false | CCCC1CC(CC)CC(C)(C)C1 | N=C1C=COS(=O)(=O)C1 | 206.223 | 46.103 | -0.7201 | 6 | 2 | 23 | 87.99 |
CC1CN(C2CC(N)CC12)C(N)=S | CC1CN(C(N)=S)C2CC(N)CC12 | false | CC1CC2C(C)CC(C(C)C)C2C1 | C1CC2CCNC2C1 | 199.323 | 57.1428 | 0.2876 | 2 | 2 | 30 | 55.28 |
CNC(C)C1CC2=CC(Cl)=C(C)N12 | CNC(C)C1Cc2cc(Cl)c(C)n21 | false | CCC(C)C1CC2CC(C)C(C)C21 | c1cc2n(c1)CC2 | 198.697 | 55.4417 | 2.15502 | 2 | 1 | 28 | 16.96 |
CC1(C)CC2OCC1COS2(=O)=O | CC1(C)CC2OCC1COS2(=O)=O | true | CC1(C)CCC2CCC1CC2(C)C | O=S1(=O)OCC2CCC1OC2 | 206.263 | 46.4998 | 0.7352 | 4 | 0 | 27 | 52.6 |
CC1CC2OC2(C1N)C1=NSN=C1 | CC1CC2OC2(c2cnsn2)C1N | false | CC1CC2CC2(C2CCCC2)C1C | c1nsnc1C12CCCC1O2 | 197.263 | 48.2164 | 0.4993 | 5 | 1 | 24 | 64.33 |
CC(C)C12COS(=O)(=O)C(O1)C2=O | CC(C)C12COS(=O)(=O)C(O1)C2=O | true | CC(C)C12CCC(C)(C)C(C1)C2C | O=C1C2COS(=O)(=O)C1O2 | 206.219 | 42.3208 | -0.3334 | 5 | 0 | 23 | 69.67 |
CC12CC=CC1N(CS2(=O)=O)C=N | CC12CC=CC1N(C=N)CS2(=O)=O | false | CCC1CC(C)(C)C2(C)CCCC12 | O=S1(=O)CNC2C=CCC21 | 200.263 | 50.3595 | 0.36857 | 3 | 1 | 25 | 61.23 |
CC(C1CC1)C1CCC2=C1C=NS2 | CC(C1CC1)C1CCc2sncc21 | false | CC(C1CC1)C1CCC2CCCC21 | c1nsc2c1C(CC1CC1)CC2 | 193.315 | 55.064 | 3.219 | 2 | 0 | 28 | 12.89 |
C=COC1=CN(N=C)C(=S)NN=C1 | C=COC1=CN(N=C)C(=S)NN=C1 | true | CCCC1CCCC(C)C(CC)C1 | S=C1NC=CC=NN1 | 196.235 | 54.9787 | 0.7794 | 4 | 1 | 21 | 49.22 |
CC1=C2N(C=C(O)NC2=O)C(=N)S1 | Cc1sc(=N)n2cc(O)[nH]c(=O)c12 | false | CC1CC(C)C2C(C)CC(C)C2C1 | N=c1scc2c(=O)[nH]ccn12 | 197.219 | 48.1512 | 0.18259 | 5 | 3 | 20 | 81.35 |
O=CCC(=CCC1=NN=NS1)C#N | N#CC(=CCc1nnns1)CC=O | false | CCCC(CC)CCC1CCCC1 | c1nnns1 | 194.219 | 45.785 | 0.51458 | 6 | 0 | 19 | 79.53 |
CN(C)CC(N)C=CCS(O)(=O)=O | CN(C)CC(N)C=CCS(=O)(=O)O | false | CC(C)CC(C)CCCC(C)(C)C | 208.283 | 52.085 | -0.6807 | 4 | 2 | 29 | 83.63 | |
CC1C2=CCC=COC2=CS1(=O)=O | CC1C2=CCC=COC2=CS1(=O)=O | true | CC1C2CCCCCC2CC1(C)C | O=S1(=O)C=C2OC=CCC=C2C1 | 198.243 | 49.3898 | 1.5051 | 3 | 0 | 23 | 43.37 |
CN1C2COC3(C)C2NS(=O)(=O)C13 | CN1C2COC3(C)C2NS(=O)(=O)C13 | true | CC1C2CCC3(C)C2CC(C)(C)C13 | O=S1(=O)NC2C3COC2C1N3 | 204.251 | 45.5395 | -1.283 | 4 | 1 | 25 | 58.64 |
CNC1=CC2=C(N1)S(=O)(=O)CC2=C | C=C1CS(=O)(=O)c2[nH]c(NC)cc21 | false | CCC1CC2C(C)CC(C)(C)C2C1 | C=C1CS(=O)(=O)c2[nH]ccc21 | 198.247 | 51.4262 | 0.8569 | 3 | 2 | 23 | 61.96 |
N=C1C=CSN1N1CC1C(=O)C=O | N=c1ccsn1N1CC1C(=O)C=O | false | CCC(C)C1CC1C1CCCC1C | N=c1ccsn1N1CC1 | 197.219 | 46.1067 | -0.88273 | 6 | 1 | 20 | 65.93 |
ON=CC1CS(=O)(=O)CCN1N=C | C=NN1CCS(=O)(=O)CC1C=NO | false | CCCC1CC(C)(C)CCC1CC | O=S1(=O)CCNCC1 | 205.239 | 48.9753 | -0.839 | 6 | 1 | 24 | 82.33 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.