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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(=S)N1C=CC(C#CCO)C1=N | N=C1C(C#CCO)C=CN1C(N)=S | false | CCCCC1CCC(C(C)C)C1C | N=C1CC=CN1 | 195.247 | 53.8429 | -0.35153 | 3 | 3 | 22 | 73.34 |
CN=C1CCS(=O)(=O)C(N1)C1CN1 | CN=C1CCS(=O)(=O)C(C2CN2)N1 | false | CCC1CCC(C)(C)C(C2CC2)C1 | N=C1CCS(=O)(=O)C(C2CN2)N1 | 203.267 | 50.4772 | -1.2793 | 4 | 2 | 26 | 80.47 |
N1N=CC=CN=C1OC1=CSN=C1 | C1=CN=C(Oc2cnsc2)NN=C1 | false | C1CCCC(CC2CCCC2)CC1 | C1=CN=C(Oc2cnsc2)NN=C1 | 194.219 | 50.9447 | 0.9806 | 6 | 1 | 19 | 58.87 |
CNC(=S)N1CC(C=NN)C=C1C | CNC(=S)N1CC(C=NN)C=C1C | true | CCCC1CC(C)C(C(C)CC)C1 | C1=CNCC1 | 198.295 | 58.2901 | 0.2708 | 3 | 2 | 27 | 53.65 |
OCCN=C1SC(O)=CN1C1CC1 | OCCN=c1sc(O)cn1C1CC1 | false | CCCCC1CC(C)CC1C1CC1 | N=c1sccn1C1CC1 | 200.263 | 49.7606 | 0.4831 | 5 | 2 | 25 | 57.75 |
OC(C=C)C1=NSC(CC2CO2)=C1 | C=CC(O)c1cc(CC2CO2)sn1 | false | CCC(C)C1CCC(CC2CC2)C1 | c1cc(CC2CO2)sn1 | 197.259 | 50.7148 | 1.3038 | 4 | 1 | 24 | 45.65 |
O=C1CC=CC(CN1)C1=CSC=C1 | O=C1CC=CC(c2ccsc2)CN1 | false | CC1CCCC(C2CCCC2)CC1 | O=C1CC=CC(c2ccsc2)CN1 | 193.271 | 53.8267 | 1.9078 | 2 | 1 | 24 | 29.1 |
CC12CC(C1)CC(CS(O)(=O)=O)=C2 | CC12C=C(CS(=O)(=O)O)CC(C1)C2 | false | CC(C)(C)CC1CC2CC(C)(C1)C2 | C1=CC2CC(C1)C2 | 202.275 | 49.9466 | 1.6206 | 2 | 1 | 27 | 54.37 |
CNC(CO)C1NS(=O)(=O)OC1C | CNC(CO)C1NS(=O)(=O)OC1C | true | CCC(CC)C1CC(C)(C)CC1C | O=S1(=O)NCCO1 | 210.255 | 46.324 | -1.8116 | 5 | 3 | 27 | 87.66 |
CCN=C1NS(=O)(=O)N=C1C1CC1 | CCN=C1NS(=O)(=O)N=C1C1CC1 | true | CCCC1CC(C)(C)CC1C1CC1 | N=C1NS(=O)(=O)N=C1C1CC1 | 201.251 | 50.1905 | 0.1038 | 3 | 1 | 24 | 70.89 |
CCC1=C2N(C=C1)C=C(C)S2(=O)=O | CCc1ccn2c1S(=O)(=O)C(C)=C2 | false | CCC1CCC2CC(C)C(C)(C)C12 | O=S1(=O)C=Cn2cccc21 | 197.259 | 50.9428 | 1.6561 | 3 | 0 | 24 | 39.07 |
CN(C)C1COC=C1C1=CSN=C1 | CN(C)C1COC=C1c1cnsc1 | false | CC(C)C1CCCC1C1CCCC1 | C1=C(c2cnsc2)CCO1 | 196.275 | 53.518 | 1.4444 | 4 | 0 | 25 | 25.36 |
OCC1NC2=CSC=C2CCC1=O | O=C1CCc2cscc2NC1CO | false | CCC1CC2CCCC2CCC1C | O=C1CCc2cscc2NC1 | 197.259 | 52.1435 | 1.0362 | 4 | 2 | 24 | 49.33 |
NC(=S)N(O)C=COC1CC1C=O | NC(=S)N(O)C=COC1CC1C=O | true | CCC1CC1CCCC(C)C(C)C | C1CC1 | 202.235 | 48.5949 | -0.0036 | 4 | 2 | 23 | 75.79 |
COC(CN)C1=NC(=CS1)C#CC | CC#Cc1csc(C(CN)OC)n1 | false | CCCC1CCC(C(CC)CC)C1 | c1cscn1 | 196.275 | 53.4704 | 1.1607 | 4 | 1 | 25 | 48.14 |
CC1CNC2=NC=CC3=C2C1=NS3 | CC1CNc2nccc3snc1c23 | false | CC1CCC2CCCC3CCC1C23 | c1cc2snc3c2c(n1)NCC3 | 191.259 | 54.3197 | 2.2203 | 4 | 1 | 22 | 37.81 |
CC12OC(CO)=CC1C=CS2(=O)=O | CC12OC(CO)=CC1C=CS2(=O)=O | true | CCC1CC2CCC(C)(C)C2(C)C1 | O=S1(=O)C=CC2C=COC21 | 202.231 | 46.2086 | 0.1673 | 4 | 1 | 23 | 63.6 |
CC12C3CCC1C3OC=CS2(=O)=O | CC12C3CCC1C3OC=CS2(=O)=O | true | CC1(C)CCCC2C3CCC2C31C | O=S1(=O)C=COC2C3CCC2C31 | 200.259 | 47.5518 | 1.0697 | 3 | 0 | 25 | 43.37 |
CC(OCS(=O)(=O)OCCN)C#C | C#CC(C)OCS(=O)(=O)OCCN | false | CCCCC(C)(C)CCC(C)CC | 207.251 | 48.1732 | -0.7127 | 5 | 1 | 26 | 78.62 | |
CC(=O)C=C1OS(=O)(=O)CC1(C)C | CC(=O)C=C1OS(=O)(=O)CC1(C)C | true | CC(C)CC1CC(C)(C)CC1(C)C | C=C1CCS(=O)(=O)O1 | 204.247 | 47.4168 | 0.8455 | 4 | 0 | 25 | 60.44 |
OCC=CC(=C)N1CC=CS1(=O)=O | C=C(C=CCO)N1CC=CS1(=O)=O | false | CCCCC(C)C1CCCC1(C)C | O=S1(=O)C=CCN1 | 201.247 | 50.1316 | 0.2077 | 3 | 1 | 24 | 57.61 |
NC(=N)C(=C)C1=NN=C(S1)C1CO1 | C=C(C(=N)N)c1nnc(C2CO2)s1 | false | CC(C)C(C)C1CCC(C2CC2)C1 | c1nnc(C2CO2)s1 | 196.235 | 49.5501 | 0.55857 | 5 | 2 | 21 | 88.18 |
CC(N)C=CC1=C(N)C(Cl)=C(N)N1 | CC(N)C=Cc1[nH]c(N)c(Cl)c1N | false | CC(C)CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 200.673 | 57.3109 | 1.1929 | 3 | 4 | 26 | 93.85 |
CC1(N)C2=CSN=C2C(=N)NC1=C | C=C1NC(=N)c2nscc2C1(C)N | false | CC1CC(C)C(C)(C)C2CCCC12 | C=C1Cc2csnc2C(=N)N1 | 194.263 | 52.7578 | 0.75927 | 4 | 3 | 23 | 74.79 |
CC1CC2OS(=O)(=O)C3COC1C23 | CC1CC2OS(=O)(=O)C3COC1C23 | true | CC1CC2CC(C)(C)C3CCC1C23 | O=S1(=O)OC2CCC3OCC1C32 | 204.247 | 44.5918 | 0.1384 | 4 | 0 | 25 | 52.6 |
CC(=C)N1C=C(Cl)C=C1OC(N)=O | C=C(C)n1cc(Cl)cc1OC(N)=O | false | CC(C)CC1CC(C)CC1C(C)C | c1cc[nH]c1 | 200.625 | 50.6574 | 2.0896 | 3 | 1 | 22 | 57.25 |
O=S1(=O)CC(O1)C=NNC1CNC1 | O=S1(=O)CC(C=NNC2CNC2)O1 | false | CC1(C)CC(CCCC2CCC2)C1 | O=S1(=O)CC(C=NNC2CNC2)O1 | 205.239 | 46.9452 | -1.7378 | 6 | 2 | 24 | 79.79 |
CN1CS(=O)(=O)C(O)CC11CNC1 | CN1CS(=O)(=O)C(O)CC12CNC2 | false | CC1CC2(CCC2)C(C)CC1(C)C | O=S1(=O)CCC2(CNC2)NC1 | 206.267 | 47.7743 | -1.6454 | 5 | 2 | 27 | 69.64 |
O=S1(=O)C=CC(CNN=CC#N)=C1 | N#CC=NNCC1=CS(=O)(=O)C=C1 | false | CCCCCCC1CCC(C)(C)C1 | O=S1(=O)C=CC=C1 | 197.219 | 48.2505 | -0.08862 | 5 | 1 | 20 | 82.32 |
CC12C3CC=CC1N3C1=C2SN=C1 | CC12c3sncc3N3C1C=CCC32 | false | CC12C3CCCC3C3C1CCCC32 | C1=CC2C3c4sncc4N2C3C1 | 190.271 | 53.278 | 1.9315 | 3 | 0 | 23 | 16.13 |
O=CC#CC1=CC=C2SC(=O)NN12 | O=CC#Cc1ccc2sc(=O)[nH]n12 | false | CCCCC1CCC2CC(C)CC12 | O=c1[nH]n2cccc2s1 | 192.199 | 48.8367 | 0.2395 | 4 | 1 | 17 | 54.34 |
CCC1=NC(=C(C)S1)C1=CNN=C1 | CCc1nc(-c2cn[nH]c2)c(C)s1 | false | CCC1CC(C)C(C2CCCC2)C1 | c1nc(-c2cn[nH]c2)cs1 | 193.275 | 53.8107 | 2.40402 | 3 | 1 | 24 | 41.57 |
CC(C(C#C)S(O)(=O)=O)C1CCO1 | C#CC(C(C)C1CCO1)S(=O)(=O)O | false | CCC(C(C)C1CCC1)C(C)(C)C | C1COC1 | 204.247 | 47.6906 | 0.301 | 3 | 1 | 25 | 63.6 |
O=C1NC2=CSC(C#C)=C2C=NO1 | C#Cc1scc2c1C=NOC(=O)N2 | false | CCC1CCC2CC(C)CCCC12 | O=C1Nc2cscc2C=NO1 | 192.199 | 49.9517 | 1.6254 | 4 | 1 | 17 | 50.69 |
CCC1=NC=C(S1)C1C(C)C1C=O | CCc1ncc(C2C(C)C2C=O)s1 | false | CCC1CCC(C2C(C)C2CC)C1 | c1ncc(C2CC2)s1 | 195.287 | 52.951 | 2.2539 | 3 | 0 | 26 | 29.96 |
CS(=O)(=O)C1OC(=CC1C#N)C#C | C#CC1=CC(C#N)C(S(C)(=O)=O)O1 | false | CCC1CC(CC)C(C(C)(C)C)C1 | C1=COCC1 | 197.215 | 45.7358 | 0.04418 | 4 | 0 | 20 | 67.16 |
CC1=NN2C3CC3(ON=C2S1)C#C | C#CC12CC1N1N=C(C)SC1=NO2 | false | CCC12CCC3CC(C)CC3C1C2 | C1=NN2C(=NOC3CC32)S1 | 193.231 | 51.028 | 0.8141 | 5 | 0 | 20 | 37.19 |
NC1=CC(=O)CCC(C=C)S1(=O)=O | C=CC1CCC(=O)C=C(N)S1(=O)=O | false | CCC1CCC(C)CC(C)C1(C)C | O=C1C=CS(=O)(=O)CCC1 | 201.247 | 49.4162 | 0.1188 | 4 | 1 | 24 | 77.23 |
NCCCC1=CC2=C(N1)SC(N)=N2 | NCCCc1cc2nc(N)sc2[nH]1 | false | CCCCC1CC2CC(C)CC2C1 | c1cc2ncsc2[nH]1 | 196.279 | 55.7585 | 1.0979 | 4 | 3 | 25 | 80.72 |
O=CCN1N2C(CS2(=O)=O)CC1=O | O=CCN1C(=O)CC2CS(=O)(=O)N21 | false | CCCC1C(C)CC2CC(C)(C)C21 | O=C1CC2CS(=O)(=O)N2N1 | 204.207 | 41.8078 | -1.6534 | 4 | 0 | 21 | 74.76 |
CN=CNNC1CC1C1=CSC=C1 | CN=CNNC1CC1c1ccsc1 | false | CCCCCC1CC1C1CCCC1 | c1cc(C2CC2)cs1 | 195.291 | 56.1524 | 1.3563 | 3 | 2 | 26 | 36.42 |
COC1(C)CN2C1=C(SC2=O)C=O | COC1(C)Cn2c1c(C=O)sc2=O | false | CCC1CC(C)C2CC(C)(CC)C12 | O=c1scc2n1CC2 | 199.231 | 48.3275 | 0.5975 | 5 | 0 | 22 | 48.3 |
NS(=O)(=O)N1C=C(O)C=C1OC=C | C=COc1cc(O)cn1S(N)(=O)=O | false | CCCC1CC(C)CC1C(C)(C)C | c1cc[nH]c1 | 204.207 | 45.427 | -0.2324 | 5 | 2 | 21 | 94.55 |
CC12CC1N(N=C2CN)C(=S)NO | CC12CC1N(C(=S)NO)N=C2CN | false | CCC(C)C1CC(CC)C2(C)CC12 | C1=NNC2CC12 | 200.267 | 52.3606 | -0.341 | 4 | 3 | 25 | 73.88 |
NC1=CSC(CC2=CNN=C2)=C1Cl | Nc1csc(Cc2cn[nH]c2)c1Cl | false | CC1CCC(CC2CCCC2)C1C | c1csc(Cc2cn[nH]c2)c1 | 213.693 | 55.1351 | 2.2976 | 3 | 2 | 21 | 54.7 |
CC(=O)C=CC1CC2=C(N)SC=C12 | CC(=O)C=CC1Cc2c1csc2N | false | CC(C)CCC1CC2C(C)CCC12 | c1scc2c1CC2 | 193.271 | 54.9974 | 2.1152 | 3 | 1 | 24 | 43.09 |
CCCC1=C2N(O)C(=O)OC2=CS1 | CCCc1scc2oc(=O)n(O)c12 | false | CCCC1CCC2CC(C)C(C)C12 | O=c1[nH]c2cscc2o1 | 199.231 | 49.5305 | 1.8458 | 5 | 1 | 22 | 55.37 |
OC1C2OC(C3CC3C12)S(O)(=O)=O | O=S(=O)(O)C1OC2C(O)C2C2CC21 | false | CC1C2CC(C(C)(C)C)C3CC3C12 | C1OC2CC2C2CC12 | 206.219 | 41.3034 | -0.7741 | 4 | 2 | 23 | 83.83 |
S=C1N2CC2CC2=NC=C(C#C)N12 | C#Cc1cnc2n1C(=S)N1CC1C2 | false | CCC1CCC2CC3CC3C(C)C12 | S=C1N2CC2Cc2nccn21 | 189.243 | 52.356 | 0.2377 | 3 | 0 | 20 | 20.83 |
CNS(=O)(=O)C(CO)C#CC(N)=O | CNS(=O)(=O)C(C#CC(N)=O)CO | false | CCC(CCC(C)C)C(C)(C)CC | 206.223 | 45.8237 | -2.6148 | 4 | 3 | 23 | 109.49 | |
CC1=CC=CN(C1)S(=O)(=O)NC=C | C=CNS(=O)(=O)N1C=CC=C(C)C1 | false | CCCC(C)(C)C1CCCC(C)C1 | C1=CCNC=C1 | 200.263 | 51.8555 | 0.7399 | 2 | 1 | 25 | 49.41 |
CNC1=C(SC(=O)N1)C=CC(C)=C | C=C(C)C=Cc1sc(=O)[nH]c1NC | false | CCC1CC(C)CC1CCC(C)C | O=c1[nH]ccs1 | 196.275 | 58.3344 | 2.0674 | 3 | 2 | 25 | 44.89 |
NC(=S)NOC1CCNC1=CC=O | NC(=S)NOC1CCNC1=CC=O | true | CCCC1CCCC1CCC(C)C | C=C1CCCN1 | 201.251 | 51.5608 | -0.8041 | 4 | 3 | 24 | 76.38 |
CCNNC1=NSC2=C1COC=C2 | CCNNc1nsc2c1COC=C2 | false | CCCCC1CCC2CCCCC12 | C1=Cc2sncc2CO1 | 197.263 | 53.2364 | 1.5804 | 5 | 2 | 24 | 46.18 |
OCC12N=CNC1C=CCS2(=O)=O | O=S1(=O)CC=CC2NC=NC21CO | false | CCC12CCCC1CCCC2(C)C | O=S1(=O)CC=CC2NC=NC21 | 202.235 | 48.1593 | -1.3403 | 5 | 2 | 23 | 78.76 |
CC1C(NO)=NC2=C1SC=C2C#C | C#Cc1csc2c1N=C(NO)C2C | false | CCC1CC2C(CC)CCC2C1C | C1=Nc2ccsc2C1 | 192.243 | 52.6862 | 1.8553 | 4 | 2 | 21 | 44.62 |
CON=C1CCCC(=C1)S(C)(=O)=O | CON=C1C=C(S(C)(=O)=O)CCC1 | false | CCCC1CCCC(C(C)(C)C)C1 | N=C1C=CCCC1 | 203.263 | 51.2218 | 1.1012 | 4 | 0 | 26 | 55.73 |
OC1CCC11CC(C#C)S(=O)(=O)O1 | C#CC1CC2(CCC2O)OS1(=O)=O | false | CCC1CC2(CCC2C)CC1(C)C | O=S1(=O)CCC2(CCC2)O1 | 202.231 | 45.2146 | -0.3682 | 4 | 1 | 23 | 63.6 |
CC(C)(N)C1(C)CONC(=S)N1O | CC(C)(N)C1(C)CONC(=S)N1O | true | CC1CCCC(C)(C(C)(C)C)C1C | S=C1NCCON1 | 205.283 | 51.9826 | -0.0067 | 4 | 3 | 28 | 70.75 |
NC1=C(O)SC=C1C1(O)CC=CC1 | Nc1c(C2(O)CC=CC2)csc1O | false | CC1CCC(C2(C)CCCC2)C1C | C1=CCC(c2ccsc2)C1 | 197.259 | 52.667 | 1.5735 | 4 | 3 | 24 | 66.48 |
CC12C=CC=C1N(N)C(=S)N2C=C | C=CN1C(=S)N(N)C2=CC=CC21C | false | CCC1C(C)C(C)C2CCCC12C | S=C1NC2=CC=CC2N1 | 193.275 | 56.2884 | 1.1185 | 2 | 1 | 24 | 32.5 |
CC1=CC(=C)C(O)(C=C)S(=O)(=O)N1 | C=CC1(O)C(=C)C=C(C)NS1(=O)=O | false | CCC1(C)C(C)CC(C)CC1(C)C | C=C1C=CNS(=O)(=O)C1 | 201.247 | 50.0993 | 0.254 | 3 | 2 | 24 | 66.4 |
NC(CC(=NO)C#C)S(=O)(=O)NO | C#CC(CC(N)S(=O)(=O)NO)=NO | false | CCC(CC)CC(C)C(C)(C)CC | 207.211 | 44.4889 | -1.5667 | 6 | 4 | 22 | 125.01 | |
CCCC1(CNC)CONC(=S)N1 | CCCC1(CNC)CONC(=S)N1 | true | CCCC1(CCC)CCCC(C)C1 | S=C1NCCON1 | 203.311 | 56.3871 | 0.154 | 3 | 3 | 30 | 45.32 |
CC(=NN)C1CC(C)=CNS1(=O)=O | CC1=CNS(=O)(=O)C(C(C)=NN)C1 | false | CCC(C)C1CC(C)CCC1(C)C | O=S1(=O)CCC=CN1 | 203.267 | 51.5139 | -0.0835 | 4 | 2 | 26 | 84.55 |
CNC(=S)N(O)C12CC1CN1CC21 | CNC(=S)N(O)C12CC1CN1CC12 | false | CCC(C)C(C)C12CC1CC1CC12 | C1C2CN3CC3C12 | 199.279 | 51.4822 | -0.3616 | 3 | 2 | 26 | 38.51 |
CCC1CC(C)N(C=C)C(=S)N1C | C=CN1C(=S)N(C)C(CC)CC1C | false | CCC1CC(C)C(CC)C(C)C1C | S=C1NCCCN1 | 198.335 | 60.555 | 2.2194 | 1 | 0 | 31 | 6.48 |
CCC(C)CCC(=O)C1=CC=CS1 | CCC(C)CCC(=O)c1cccs1 | false | CCC(C)CCC(C)C1CCCC1 | c1ccsc1 | 196.315 | 57.3385 | 3.7571 | 2 | 0 | 29 | 17.07 |
CS(=O)(=O)N(O)C(C=C)=NNC=O | C=CC(=NNC=O)N(O)S(C)(=O)=O | false | CCCCC(CC)C(C)C(C)(C)C | 207.211 | 45.301 | -1.1173 | 5 | 2 | 22 | 99.07 | |
O=S1(=O)COC=CC2CC1ON=C2 | O=S1(=O)COC=CC2C=NOC1C2 | false | CC1(C)CCCCC2CCCC1C2 | O=S1(=O)COC=CC2C=NOC1C2 | 203.219 | 45.4838 | 0.251 | 5 | 0 | 22 | 64.96 |
CC(C)C=C(C)C1=CNC(O)=C1Cl | CC(=CC(C)C)c1c[nH]c(O)c1Cl | false | CC(C)CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 199.681 | 55.9565 | 3.433 | 1 | 2 | 27 | 36.02 |
CC1CC2=NSC=C2C2CC1CN2 | CC1Cc2nscc2C2CC1CN2 | false | CC1CC2CCCC2C2CCC1C2 | c1snc2c1C1CC(CC2)CN1 | 194.303 | 53.8327 | 1.9859 | 3 | 1 | 27 | 24.92 |
CN1C=C(C#N)C2NC(=S)NC2=N1 | CN1C=C(C#N)C2NC(=S)NC2=N1 | true | CCC1CC(C)CC2CC(C)CC12 | S=C1NC2=NNC=CC2N1 | 193.235 | 51.5514 | -0.50092 | 4 | 2 | 20 | 63.45 |
CC(C)(N)C1=C(CC=C)NC(=N)S1 | C=CCc1[nH]c(=N)sc1C(C)(C)N | false | CCCC1CC(C)CC1C(C)(C)C | N=c1[nH]ccs1 | 197.307 | 55.6388 | 1.47797 | 3 | 3 | 28 | 65.66 |
ON=C(C=O)S(=O)(=O)CCN1CC1 | O=CC(=NO)S(=O)(=O)CCN1CC1 | false | CCC(CC)C(C)(C)CCC1CC1 | C1CN1 | 206.223 | 45.5123 | -1.2966 | 6 | 1 | 23 | 86.81 |
CS(=O)(=O)CC(C=CC#N)N=CN | CS(=O)(=O)CC(C=CC#N)N=CN | true | CCCCC(CCC)CC(C)(C)C | 201.251 | 50.9312 | -0.53362 | 4 | 1 | 24 | 96.31 | |
CC1=C(Cl)C(=O)N(C=C1)N=CC#N | Cc1ccn(N=CC#N)c(=O)c1Cl | false | CCCCC1CCC(C)C(C)C1C | O=c1cccc[nH]1 | 195.609 | 49.952 | 1.1676 | 4 | 0 | 19 | 58.15 |
OC1CN2C(=O)SC=C2C=CC1O | O=c1scc2n1CC(O)C(O)C=C2 | false | CC1CCC2CCC(C)C2CC1C | O=c1scc2n1CCCC=C2 | 199.231 | 49.6266 | -0.3416 | 5 | 2 | 22 | 62.46 |
C#CC12CC3=C(C=NS3)C1NN=C2 | C#CC12C=NNC1c1cnsc1C2 | false | CCC12CCCC1C1CCCC1C2 | C1=NNC2c3cnsc3CC12 | 189.243 | 51.4527 | 0.9489 | 4 | 1 | 20 | 37.28 |
CC1C2=C(SC=C2)C2=C1C(O)=CO2 | CC1c2ccsc2-c2occ(O)c21 | false | CC1CCC2C3CCCC3C(C)C12 | c1cc2c(o1)-c1sccc1C2 | 192.239 | 51.2028 | 3.1789 | 3 | 1 | 21 | 33.37 |
CC1=NS(=O)(=O)C2=C1N(C=N)C=C2 | CC1=NS(=O)(=O)c2ccn(C=N)c21 | false | CCC1CCC2C1C(C)CC2(C)C | O=S1(=O)N=Cc2[nH]ccc21 | 197.219 | 48.0105 | 0.45457 | 4 | 1 | 20 | 75.28 |
ClC1=CN2C=NC(CNC2=C1)C#N | N#CC1CNc2cc(Cl)cn2C=N1 | false | CCC1CCC2CC(C)CC2CC1 | C1=NCCNc2cccn21 | 194.625 | 51.2227 | 1.33558 | 4 | 1 | 20 | 53.11 |
CCOC1=NSC(OC(C)CC)=C1 | CCOc1cc(OC(C)CC)sn1 | false | CCCC1CCC(CC(C)CC)C1 | c1cnsc1 | 201.291 | 53.664 | 2.7191 | 4 | 0 | 28 | 31.35 |
CC1=C(C)C2CN2C2=CSC=C2C1 | CC1=C(C)C2CN2c2cscc2C1 | false | CC1CC2CCCC2C2CC2C1C | C1=CC2CN2c2cscc2C1 | 191.299 | 57.531 | 2.8292 | 2 | 0 | 26 | 3.01 |
CC(CN)=CC1=CNC(=S)NCC1 | CC(=CC1=CNC(=S)NCC1)CN | false | CCC(C)CC1CCCC(C)CC1 | S=C1NC=CCCN1 | 197.307 | 59.2478 | 0.6431 | 2 | 3 | 28 | 50.08 |
CN1SC(=O)C(Cl)=C1C1CC1CO | Cn1sc(=O)c(Cl)c1C1CC1CO | false | CCC1CC1C1C(C)CC(C)C1C | O=c1cc(C2CC2)[nH]s1 | 219.693 | 52.5038 | 1.196 | 4 | 1 | 23 | 42.23 |
CC1=C(O)SC2=C1N=CNOC2=O | Cc1c(O)sc2c1N=CNOC2=O | false | CC1CC2C(C)CCCCC2C1C | O=C1ONC=Nc2ccsc21 | 198.203 | 47.424 | 1.09692 | 6 | 2 | 19 | 70.92 |
OC1COC(=N)NCC2=CN=C1S2 | N=C1NCc2cnc(s2)C(O)CO1 | false | CC1CCC2CCC(C2)C(C)CC1 | N=C1NCc2cnc(s2)CCO1 | 199.235 | 47.5922 | 0.23107 | 5 | 3 | 22 | 78.23 |
O=C(NC=CC1CN1)C1=CSC=N1 | O=C(NC=CC1CN1)c1cscn1 | false | CC(CCCC1CC1)C1CCCC1 | O=C(NC=CC1CN1)c1cscn1 | 195.247 | 50.5109 | 0.3584 | 4 | 2 | 22 | 63.93 |
O=S1(=O)NCC2OC1C1=C2C=NS1 | O=S1(=O)NCC2OC1c1sncc12 | false | CC1(C)CCC2CC1C1CCCC21 | O=S1(=O)NCC2OC1c1sncc12 | 218.259 | 45.6035 | 0.146 | 5 | 1 | 19 | 68.29 |
CC(O)CC(C)(O)C1=CSN=C1C | Cc1nscc1C(C)(O)CC(C)O | false | CC(C)CC(C)(C)C1CCCC1C | c1cnsc1 | 201.291 | 52.7196 | 1.42992 | 4 | 2 | 28 | 53.35 |
CC1CNC(C1)C1=NC(C=C)=NS1 | C=Cc1nsc(C2CC(C)CN2)n1 | false | CCC1CCC(C2CCC(C)C2)C1 | c1nsc(C2CCCN2)n1 | 195.291 | 54.5247 | 1.8516 | 4 | 1 | 26 | 37.81 |
NC1=CN(O)C(S1)=NCC#CC#N | N#CC#CCN=c1sc(N)cn1O | false | CCCCCCC1CC(C)CC1C | N=c1[nH]ccs1 | 194.219 | 47.7249 | -0.20322 | 6 | 2 | 19 | 87.33 |
CC=CC1=NC2=C(O1)SC(CO)=N2 | CC=Cc1nc2nc(CO)sc2o1 | false | CCCC1CC2CC(CC)CC2C1 | c1nc2ncsc2o1 | 196.231 | 50.3118 | 1.8097 | 5 | 1 | 21 | 59.15 |
OC12CN(C1)CC2CC1=CSC=N1 | OC12CN(CC1Cc1cscn1)C2 | false | CC12CC(CC1CC1CCCC1)C2 | c1nc(CC2CN3CC2C3)cs1 | 196.275 | 50.6978 | 0.3621 | 4 | 1 | 25 | 36.36 |
CN1C=NOCC1C1=CSC=C1N | CN1C=NOCC1c1cscc1N | false | CC1CCCCC1C1CCCC1C | C1=NOCC(c2ccsc2)N1 | 197.263 | 53.6794 | 1.2767 | 5 | 1 | 24 | 50.85 |
CC1C2=C(NS1(=O)=O)C(=O)N(C)S2 | CC1c2sn(C)c(=O)c2NS1(=O)=O | false | CC1CC2C(CC(C)(C)C2C)C1C | O=c1[nH]sc2c1NS(=O)(=O)C2 | 220.275 | 50.5175 | 0.2631 | 5 | 1 | 21 | 68.17 |
CC(O)(CC(C=C)C#C)S(N)(=O)=O | C#CC(C=C)CC(C)(O)S(N)(=O)=O | false | CCC(CC)CC(C)(C)C(C)(C)C | 203.263 | 50.868 | -0.1911 | 3 | 2 | 26 | 80.39 | |
OC1C(=C)CNCC11CS(=O)(=O)N1 | C=C1CNCC2(CS(=O)(=O)N2)C1O | false | CC1CCCC2(CC(C)(C)C2)C1C | C=C1CNCC2(C1)CS(=O)(=O)N2 | 204.251 | 47.67 | -1.8215 | 4 | 3 | 25 | 78.43 |
CC#CCN1C(C)C2=NSC(C)=C12 | CC#CCN1c2c(nsc2C)C1C | false | CCCCC1C(C)C2CCC(C)C12 | c1snc2c1NC2 | 192.287 | 56.062 | 2.35582 | 3 | 0 | 25 | 16.13 |
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