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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1N(C2CC3CC2C13C)C(N)=S | CC1N(C(N)=S)C2CC3CC2C31C | false | CC(C)C1C2CC3CC2C3(C)C1C | C1C2CC3C1NCC23 | 196.319 | 56.1954 | 1.3488 | 1 | 1 | 29 | 29.26 |
CNC1=NC2=C(SN=C2)C(O1)C#N | CNC1=Nc2cnsc2C(C#N)O1 | false | CCC1CC(CC)C2CCCC2C1 | C1=Nc2cnsc2CO1 | 194.219 | 47.7077 | 0.94488 | 6 | 1 | 19 | 70.3 |
NC12CC3CC(N3C1)C1=NSC=C21 | NC12CC3CC(c4nscc41)N3C2 | false | CC12CC3CC(C3C1)C1CCCC12 | c1snc2c1C1CC3CC2N3C1 | 193.275 | 50.4484 | 0.8298 | 4 | 1 | 24 | 42.15 |
CC1=NC(=CS1)C(=C)C1(C)CC1O | C=C(c1csc(C)n1)C1(C)CC1O | false | CC1CCC(C(C)C2(C)CC2C)C1 | C=C(c1cscn1)C1CC1 | 195.287 | 54.6158 | 2.23562 | 3 | 1 | 26 | 33.12 |
CNC(=O)NC1(C)CCOS1(=O)=O | CNC(=O)NC1(C)CCOS1(=O)=O | true | CCC(C)CC1(C)CCCC1(C)C | O=S1(=O)CCCO1 | 208.239 | 45.4852 | -0.6183 | 4 | 2 | 25 | 84.5 |
CN1C(C(=C)C#N)C1(C)S(C)(=O)=O | C=C(C#N)C1N(C)C1(C)S(C)(=O)=O | false | CCC(C)C1C(C)C1(C)C(C)(C)C | C1CN1 | 200.263 | 49.5528 | 0.14098 | 4 | 0 | 25 | 60.94 |
O=C1NNC(=S)NC=C1C#CC#C | C#CC#CC1=CNC(=S)NNC1=O | false | CCCCC1CCC(C)CCC1C | O=C1C=CNC(=S)NN1 | 191.215 | 51.7041 | -0.9842 | 2 | 3 | 18 | 53.16 |
CC=CCCC(=O)NC1=NSC=C1 | CC=CCCC(=O)Nc1ccsn1 | false | CCCCCC(C)CC1CCCC1 | c1cnsc1 | 196.275 | 54.7917 | 2.4379 | 3 | 1 | 25 | 41.99 |
CC(O)C(N)C(O)C1=CC(N)=NS1 | CC(O)C(N)C(O)c1cc(N)ns1 | false | CC1CCC(C(C)C(C)C(C)C)C1 | c1cnsc1 | 203.267 | 51.1424 | -0.5332 | 6 | 4 | 26 | 105.39 |
CCNCCON=C1NC=C(N)S1 | CCNCCON=c1[nH]cc(N)s1 | false | CCCCCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 202.283 | 53.1408 | 0.1002 | 5 | 3 | 27 | 75.43 |
CCC1=CC(COC)=C(OC=C)S1 | C=COc1sc(CC)cc1COC | false | CCCC1CC(CC)CC1CCC | c1ccsc1 | 198.287 | 55.235 | 2.9792 | 3 | 0 | 27 | 18.46 |
O=CNC1(CS(=O)(=O)N2CC12)C#C | C#CC1(NC=O)CS(=O)(=O)N2CC21 | false | CCCC1(CC)CC(C)(C)C2CC21 | O=S1(=O)CCC2CN21 | 200.219 | 45.0445 | -1.868 | 3 | 1 | 21 | 66.25 |
CCC1CC(=C)S(=O)(=O)CCC=C1 | C=C1CC(CC)C=CCCS1(=O)=O | false | CCC1CCCCC(C)(C)C(C)C1 | C=C1CCC=CCCS1(=O)=O | 200.303 | 55.0818 | 2.2911 | 2 | 0 | 29 | 34.14 |
CC1(C)C(N1NC=N)C1=CN=CS1 | CC1(C)C(c2cncs2)N1NC=N | false | CCCC1C(C2CCCC2)C1(C)C | c1ncc(C2CN2)s1 | 196.279 | 52.6924 | 1.39007 | 4 | 2 | 25 | 51.78 |
CC1C2C3C(C1=O)C1=C(SN=C1)N23 | CC1C(=O)C2c3cnsc3N3C1C23 | false | CC1C(C)C2C3C4CCCC4C1C23 | O=C1CC2C3C1c1cnsc1N23 | 192.243 | 49.081 | 1.0163 | 4 | 0 | 21 | 32.97 |
CC=CN1C(C)=C(Cl)C(O)=C1C#N | CC=Cn1c(C)c(Cl)c(O)c1C#N | false | CCCC1C(C)C(C)C(C)C1CC | c1cc[nH]c1 | 196.637 | 51.5628 | 2.5178 | 3 | 1 | 22 | 48.95 |
CC=CC1=NS(=O)(=O)C(C)C(=O)N1 | CC=CC1=NS(=O)(=O)C(C)C(=O)N1 | true | CCCC1CC(C)C(C)C(C)(C)C1 | O=C1CS(=O)(=O)N=CN1 | 202.235 | 48.7735 | -0.1909 | 3 | 1 | 23 | 75.6 |
CNC1(C=CC)C2NC(=S)N(O)C12 | CC=CC1(NC)C2NC(=S)N(O)C21 | false | CCCC1(CC)C2CC(C)C(C)C21 | S=C1NC2CC2N1 | 199.279 | 53.5399 | -0.1492 | 3 | 3 | 26 | 47.53 |
C=C1C2C(C#C)N2S(=O)(=O)NC1=O | C#CC1C2C(=C)C(=O)NS(=O)(=O)N12 | false | CCC1C2C(C)C(C)CC(C)(C)C12 | C=C1C(=O)NS(=O)(=O)N2CC12 | 198.203 | 44.4505 | -1.3968 | 3 | 1 | 19 | 66.25 |
NN1CC2C3CC=CCC23S1(=O)=O | NN1CC2C3CC=CCC32S1(=O)=O | false | CC1CC2C3CCCCC32C1(C)C | O=S1(=O)NCC2C3CC=CCC321 | 200.263 | 47.8982 | -0.1597 | 3 | 1 | 25 | 63.4 |
OC1C=C2CNNS(=O)(=O)C2C1=O | O=C1C(O)C=C2CNNS(=O)(=O)C12 | false | CC1CC2CCCC(C)(C)C2C1C | O=C1CC=C2CNNS(=O)(=O)C12 | 204.207 | 42.943 | -2.3374 | 5 | 3 | 21 | 95.5 |
CNC1=NC(=CS1)C(CN)=NOC | CNc1nc(C(CN)=NOC)cs1 | false | CCCC(CC)C1CCC(CC)C1 | c1cscn1 | 200.267 | 54.2611 | 0.494 | 6 | 2 | 25 | 72.53 |
COC(C)C1=CC=C(OC2CC2)S1 | COC(C)c1ccc(OC2CC2)s1 | false | CCC(C)C1CCC(CC2CC2)C1 | c1csc(OC2CC2)c1 | 198.287 | 53.393 | 2.9967 | 3 | 0 | 27 | 18.46 |
C1NC(C=C1)C1=C2OC=CC2=CS1 | C1=CC(c2scc3ccoc23)NC1 | false | C1CCC(C2CCC3CCCC32)C1 | C1=CC(c2scc3ccoc23)NC1 | 191.255 | 53.9747 | 2.6948 | 3 | 1 | 22 | 25.17 |
ONS(=O)(=O)C12NC1C=CC2C#N | N#CC1C=CC2NC12S(=O)(=O)NO | false | CCC1CCC2CC12C(C)(C)CC | C1=CC2NC2C1 | 201.207 | 41.7397 | -1.32732 | 5 | 3 | 20 | 112.13 |
NC(=O)C1NC1CCOS(N)(=O)=O | NC(=O)C1NC1CCOS(N)(=O)=O | true | CC(C)C1CC1CCCC(C)(C)C | C1CN1 | 209.227 | 43.5823 | -2.5777 | 5 | 3 | 24 | 134.42 |
CCC1=C2C(N)C(C)OC2=C(C)S1 | CCc1sc(C)c2c1C(N)C(C)O2 | false | CCC1CC(C)C2CC(C)C(C)C12 | c1scc2c1CCO2 | 197.303 | 55.4524 | 2.39962 | 3 | 1 | 28 | 35.25 |
NC(=S)N(C=C)C(=O)C#CCC#N | C=CN(C(=O)C#CCC#N)C(N)=S | false | CCCCCC(C)C(CC)C(C)C | 193.231 | 51.8344 | 0.11918 | 3 | 1 | 20 | 70.12 | |
CC(CC#C)C1=NSC=C1CCO | C#CCC(C)c1nscc1CCO | false | CCCC(C)C1CCCC1CCC | c1cnsc1 | 195.287 | 54.7688 | 1.8047 | 3 | 1 | 26 | 33.12 |
CCC(=C)C1CN(N)S(=O)(=O)CO1 | C=C(CC)C1CN(N)S(=O)(=O)CO1 | false | CCC(C)C1CCC(C)(C)C(C)C1 | O=S1(=O)COCCN1 | 206.267 | 48.9842 | -0.1856 | 4 | 1 | 27 | 72.63 |
CCC(C)N1C(=N)N(NC)SC1=O | CCC(C)n1c(=O)sn(NC)c1=N | false | CCC(C)C1C(C)CC(CC)C1C | N=c1[nH]sc(=O)[nH]1 | 202.283 | 52.7104 | 0.33507 | 6 | 2 | 27 | 62.81 |
NC(=N)CC=C(C1CC1)S(O)(=O)=O | N=C(N)CC=C(C1CC1)S(=O)(=O)O | false | CC(C)CCC(C1CC1)C(C)(C)C | C1CC1 | 204.251 | 48.8867 | 0.49417 | 3 | 3 | 25 | 104.24 |
CC=C1CC(O)S(=O)(=O)C(C)CO1 | CC=C1CC(O)S(=O)(=O)C(C)CO1 | true | CCC1CCC(C)C(C)(C)C(C)C1 | C=C1CCS(=O)(=O)CCO1 | 206.263 | 48.7146 | 0.4322 | 4 | 1 | 27 | 63.6 |
CC(C)C1(N)C=CC2=C1SC=C2Cl | CC(C)C1(N)C=Cc2c(Cl)csc21 | false | CC1CCC2C1CCC2(C)C(C)C | C1=Cc2ccsc2C1 | 213.733 | 59.0664 | 3.2383 | 2 | 1 | 25 | 26.02 |
CC(=C)C=CN1C=C(O)SC1=NN | C=C(C)C=Cn1cc(O)sc1=NN | false | CCC1CC(C)CC1CCC(C)C | N=c1[nH]ccs1 | 197.263 | 53.8682 | 1.0764 | 5 | 2 | 24 | 63.54 |
CC1CC(=C)C(N)C=COS1(=O)=O | C=C1CC(C)S(=O)(=O)OC=CC1N | false | CC1CCCC(C)(C)C(C)CC1C | C=C1CC=COS(=O)(=O)CC1 | 203.263 | 50.3392 | 0.5222 | 4 | 1 | 26 | 69.39 |
CN1C(=N)CC(CC=O)ONC1=S | CN1C(=N)CC(CC=O)ONC1=S | true | CCCC1CCC(C)C(C)C(C)C1 | N=C1CCONC(=S)N1 | 201.251 | 51.3944 | 0.06287 | 4 | 2 | 24 | 65.42 |
CC=C1C2OCC2N=C2SN=NN12 | CC=C1C2OCC2N=C2SN=NN12 | true | CCC1C2CCCC2CC2CCC21 | C=C1C2OCC2N=C2SN=NN12 | 196.235 | 49.006 | 1.3582 | 6 | 0 | 21 | 49.55 |
O=S1(=O)C2CC1NCC1(CN1)CC2 | O=S1(=O)C2CCC3(CNC1C2)CN3 | false | CC1(C)C2CCC3(CCC1C2)CC3 | O=S1(=O)C2CCC3(CNC1C2)CN3 | 202.279 | 49.0832 | -0.775 | 4 | 2 | 27 | 68.11 |
NC1=C2CCCC(=O)CCC(S1)=C2 | Nc1sc2cc1CCCC(=O)CC2 | false | CC1CCCC2CC(CC1)CC2C | O=C1CCCc2csc(c2)CC1 | 195.287 | 54.9974 | 2.1683 | 3 | 1 | 26 | 43.09 |
CN1C2CS(=O)(=O)C1C=NN(C)C2 | CN1CC2CS(=O)(=O)C(C=N1)N2C | false | CC1CCC2C(C)C(C1)CC2(C)C | O=S1(=O)CC2CNN=CC1N2 | 203.267 | 50.2478 | -1.0275 | 5 | 0 | 26 | 52.98 |
NC(=S)NNC1C2CC=CCNC12 | NC(=S)NNC1C2CC=CCNC21 | false | CC(C)CCC1C2CCCCCC21 | C1=CCC2CC2NC1 | 198.295 | 55.8825 | -0.7593 | 3 | 4 | 27 | 62.11 |
COC1=NC2=C(C(=O)N2)C(N)=C1Cl | COc1nc2c(c(N)c1Cl)C(=O)N2 | false | CCC1CC2CC(C)C2C(C)C1C | O=C1Nc2ncccc21 | 199.597 | 48.1646 | 0.8915 | 4 | 2 | 19 | 77.24 |
CC12CC(CS1(=O)=O)C(C2)NN=C | C=NNC1CC2(C)CC1CS2(=O)=O | false | CCCC1CC2(C)CC1CC2(C)C | O=S1(=O)CC2CCC1C2 | 202.279 | 51.3885 | 0.1573 | 4 | 1 | 27 | 58.53 |
CC1CC1(C=O)N=C1NSC(=O)N1 | CC1CC1(C=O)N=c1[nH]sc(=O)[nH]1 | false | CCC1(CC2CCC(C)C2)CC1C | O=c1[nH]c(=NC2CC2)[nH]s1 | 199.235 | 47.4294 | -0.3573 | 4 | 2 | 22 | 78.08 |
CC(C=O)C(O)(CO)C1=CC=NS1 | CC(C=O)C(O)(CO)c1ccns1 | false | CCC(C)C(C)(CC)C1CCCC1 | c1cnsc1 | 201.247 | 48.3246 | 0.158 | 5 | 2 | 24 | 70.42 |
ClC1=C2N=NC(=N)ON2C(=C1)C#C | C#Cc1cc(Cl)c2nnc(=N)on12 | false | CCC1CC(C)C2CCC(C)CC12 | N=c1nnc2cccn2o1 | 194.581 | 44.0527 | 0.43647 | 5 | 1 | 16 | 67.18 |
CCN1OCCNN(C=C)S1(=O)=O | C=CN1NCCON(CC)S1(=O)=O | false | CCC1CCCCC(CC)C1(C)C | O=S1(=O)NNCCON1 | 207.255 | 47.2905 | -0.5516 | 4 | 1 | 26 | 61.88 |
CS(=O)(=O)C1=CCCC2COC1C2 | CS(=O)(=O)C1=CCCC2COC1C2 | true | CC(C)(C)C1CCCC2CCC1C2 | C1=CC2CC(CC1)CO2 | 202.275 | 50.0078 | 1.1138 | 3 | 0 | 27 | 43.37 |
CC1OS(=O)(=O)C2(CC2)N=C1NO | CC1OS(=O)(=O)C2(CC2)N=C1NO | true | CCC1CC2(CC2)C(C)(C)CC1C | O=S1(=O)OCC=NC12CC2 | 206.223 | 43.789 | -0.3977 | 6 | 2 | 23 | 87.99 |
NC(=S)N1CC=C(CO)NC(=O)C1 | NC(=S)N1CC=C(CO)NC(=O)C1 | true | CCC1CCC(C(C)C)CC(C)C1 | O=C1CNCC=CN1 | 201.251 | 51.6699 | -1.462 | 3 | 3 | 24 | 78.59 |
NN=C1CC2=C(O1)SN1CCN=C21 | NN=C1CC2=C(O1)SN1CCN=C21 | true | CCC1CC2CC3CCCC3C2C1 | N=C1CC2=C(O1)SN1CCN=C21 | 196.235 | 50.9494 | 0.2664 | 6 | 1 | 21 | 63.21 |
CNCC(C)(NC)C(=O)S(N)(=O)=O | CNCC(C)(NC)C(=O)S(N)(=O)=O | true | CCCC(C)(CC)C(C)C(C)(C)C | 209.271 | 49.5056 | -2.001 | 5 | 3 | 28 | 101.29 | |
CCC(=CC)C#CC1=C(N)C=CS1 | CC=C(C#Cc1sccc1N)CC | false | CCC(CC)CCC1CCCC1C | c1ccsc1 | 191.299 | 59.6574 | 3.0381 | 2 | 1 | 26 | 26.02 |
O=S1(=O)C2NC1C13OC(CC21)C=C3 | O=S1(=O)C2NC1C13C=CC(CC21)O3 | false | CC1(C)C2CC1C13CCC(CC21)C3 | O=S1(=O)C2NC1C13C=CC(CC21)O3 | 199.231 | 44.4825 | -0.6161 | 4 | 1 | 22 | 55.4 |
CC(=O)CCC1=NSC2=C1SN=C2 | CC(=O)CCc1nsc2cnsc12 | false | CC(C)CCC1CCC2CCCC21 | c1nsc2cnsc12 | 212.299 | 54.294 | 2.2744 | 5 | 0 | 21 | 42.85 |
CCC12CC(OCO1)S(=O)(=O)C=C2 | CCC12C=CS(=O)(=O)C(C1)OCO2 | false | CCC12CCCC(C1)C(C)(C)CC2 | O=S1(=O)C=CC2CC1OCO2 | 204.247 | 46.5238 | 0.7978 | 4 | 0 | 25 | 52.6 |
ON=C1SN2C=C(CNC2=C1)C#C | C#CC1=Cn2sc(=NO)cc2NC1 | false | CCC1CCC2CC(CC)CC2C1 | N=c1cc2n(s1)C=CCN2 | 193.231 | 51.2542 | 0.7391 | 5 | 2 | 20 | 49.55 |
CNN(C(=S)NC)C(=C)C(C)=CC | C=C(C(C)=CC)N(NC)C(=S)NC | false | CCC(C)C(C)C(CC)C(C)CC | 199.323 | 61.1274 | 1.407 | 2 | 2 | 30 | 27.3 | |
CC1=CCNC(C1O)C1=NSC=C1 | CC1=CCNC(c2ccsn2)C1O | false | CC1CCCC(C2CCCC2)C1C | C1=CCC(c2ccsn2)NC1 | 196.275 | 52.6215 | 1.0946 | 4 | 2 | 25 | 45.15 |
CC1(CNC(N)=S)CN1CCC=O | CC1(CNC(N)=S)CN1CCC=O | true | CCCCC1CC1(C)CCC(C)C | C1CN1 | 201.295 | 55.4471 | -0.5171 | 3 | 2 | 28 | 58.13 |
NCC(CCNC(N)=S)C1(O)CC1 | NCC(CCNC(N)=S)C1(O)CC1 | true | CCC(CCCC(C)C)C1(C)CC1 | C1CC1 | 203.311 | 56.1333 | -0.6905 | 3 | 4 | 30 | 84.3 |
COC1=C(CO)C2=CSC=C2C1N | COC1=C(CO)c2cscc2C1N | false | CCC1C(C)C2CCCC2C1CC | C1=Cc2cscc2C1 | 197.259 | 52.2622 | 1.1113 | 4 | 2 | 24 | 55.48 |
OCC12CC=CNC(=S)NC1CO2 | OCC12CC=CNC(=S)NC1CO2 | true | CCC12CCCCC(C)CC1CC2 | S=C1NC=CCC2OCC2N1 | 200.263 | 52.1832 | -0.5022 | 3 | 3 | 25 | 53.52 |
O=C1CC2NCCOCC2S1(=O)=O | O=C1CC2NCCOCC2S1(=O)=O | true | CC1CC2CCCCCC2C1(C)C | O=C1CC2NCCOCC2S1(=O)=O | 205.235 | 44.9415 | -1.3115 | 5 | 1 | 24 | 72.47 |
ClC1=CSC=C1C1=CNC=C1C#C | C#Cc1c[nH]cc1-c1cscc1Cl | false | CCC1CCCC1C1CCCC1C | c1cc(-c2ccsc2)c[nH]1 | 207.685 | 57.0507 | 3.3779 | 1 | 1 | 19 | 15.79 |
NC1=CSC(=C1N)C(O)(C=C)C#C | C#CC(O)(C=C)c1scc(N)c1N | false | CCC(C)(CC)C1CCC(C)C1C | c1ccsc1 | 194.259 | 56.0706 | 0.9193 | 4 | 3 | 23 | 72.27 |
O=C1ON=C(COC2CCCC2)S1 | O=c1onc(COC2CCCC2)s1 | false | CC1CCC(CCC2CCCC2)C1 | O=c1onc(COC2CCCC2)s1 | 201.247 | 47.695 | 1.5555 | 5 | 0 | 24 | 52.33 |
O=S1(=O)CC2(O1)C=COC=CC=C2 | O=S1(=O)CC2(C=CC=COC=C2)O1 | false | CC1(C)CC2(CCCCCCC2)C1 | O=S1(=O)CC2(C=CC=COC=C2)O1 | 200.215 | 46.1078 | 0.699 | 4 | 0 | 21 | 52.6 |
CS(=O)(=O)C1(OCC2NCC12)C#C | C#CC1(S(C)(=O)=O)OCC2NCC21 | false | CCC1(C(C)(C)C)CCC2CCC21 | C1NC2COCC12 | 201.247 | 47.6405 | -1.0213 | 4 | 1 | 24 | 55.4 |
CC1C2CC(CC3=CSC=N3)C1N2 | CC1C2CC(Cc3cscn3)C1N2 | false | CC1C2CC(CC3CCCC3)C1C2 | c1nc(CC2CC3CC2N3)cs1 | 194.303 | 53.8007 | 1.682 | 3 | 1 | 27 | 24.92 |
O=S1(=O)C2C=CCC=C2C2CCN12 | O=S1(=O)C2C=CCC=C2C2CCN21 | false | CC1(C)C2CCCCC2C2CCC21 | O=S1(=O)C2C=CCC=C2C2CCN21 | 197.259 | 49.6588 | 0.659 | 2 | 0 | 24 | 37.38 |
CON1CC(CC1=O)C1=CSN=C1 | CON1CC(c2cnsc2)CC1=O | false | CCC1CC(C2CCCC2)CC1C | O=C1CC(c2cnsc2)CN1 | 198.247 | 48.194 | 1.0204 | 4 | 0 | 23 | 42.43 |
COS(=O)(=O)C1=CC(O)CC1C=C | C=CC1CC(O)C=C1S(=O)(=O)OC | false | CCC1CC(C)CC1C(C)(C)CC | C1=CCCC1 | 204.247 | 48.3226 | 0.4133 | 4 | 1 | 25 | 63.6 |
CC1NC1C1CCCCCS1(=O)=O | CC1NC1C1CCCCCS1(=O)=O | true | CC1CC1C1CCCCCC1(C)C | O=S1(=O)CCCCCC1C1CN1 | 203.307 | 52.4285 | 0.7041 | 3 | 1 | 30 | 56.08 |
CNC(C(O)CCC=C)S(N)(=O)=O | C=CCCC(O)C(NC)S(N)(=O)=O | false | CCCCC(C)C(CC)C(C)(C)C | 208.283 | 51.3927 | -0.8525 | 4 | 3 | 29 | 92.42 | |
NCC(=C)C(=C)C1=C(N)SC=C1N | C=C(CN)C(=C)c1c(N)csc1N | false | CCC(C)C(C)C1C(C)CCC1C | c1ccsc1 | 195.291 | 60.3722 | 1.4406 | 4 | 3 | 26 | 78.06 |
CN1C(=S)NC2CC(C2)C1=CC=C | C=CC=C1C2CC(C2)NC(=S)N1C | false | CCCC1C2CC(CC(C)C1C)C2 | C=C1NC(=S)NC2CC1C2 | 194.303 | 58.2887 | 1.6548 | 1 | 1 | 27 | 15.27 |
NC1=C(SC2=C1OC(O2)=NO)C#C | C#Cc1sc2oc(=NO)oc2c1N | false | CCC1CC2CC(CC)C(C)C2C1 | N=c1oc2ccsc2o1 | 196.187 | 46.0539 | 0.9407 | 6 | 2 | 17 | 84.89 |
CNC(=S)N1CC(N)(COC)C=C1 | CNC(=S)N1C=CC(N)(COC)C1 | false | CCCC1(C)CCC(C(C)CC)C1 | C1=CNCC1 | 201.295 | 56.2981 | -0.3361 | 3 | 2 | 28 | 50.52 |
CCC1=C(Cl)C(C(N)=N)=C(C)N1C | CCc1c(Cl)c(C(=N)N)c(C)n1C | false | CCC1C(C)C(C)C(C(C)C)C1C | c1cc[nH]c1 | 199.685 | 55.5541 | 1.83339 | 2 | 2 | 27 | 54.8 |
OCC1(CCCNS(=O)(=O)N1)C=O | O=CC1(CO)CCCNS(=O)(=O)N1 | false | CCC1(CC)CCCCC(C)(C)C1 | O=S1(=O)NCCCCN1 | 208.239 | 45.173 | -1.8658 | 4 | 3 | 25 | 95.5 |
COCC1=C(C)N(C)C(S1)=NC=N | COCc1sc(=NC=N)n(C)c1C | false | CCCC1CC(CCC)C(C)C1C | N=c1[nH]ccs1 | 199.279 | 53.0867 | 1.04919 | 4 | 1 | 26 | 50.37 |
CCC1=CSC(C2=NC=NO2)=C1N | CCc1csc(-c2ncno2)c1N | false | CCC1CCC(C2CCCC2)C1C | c1csc(-c2ncno2)c1 | 195.247 | 51.4014 | 1.9427 | 5 | 1 | 22 | 64.94 |
CNC1CC2(C)CCOS(=O)(=O)C12 | CNC1CC2(C)CCOS(=O)(=O)C12 | true | CCC1CC2(C)CCCC(C)(C)C12 | O=S1(=O)OCCC2CCC21 | 205.279 | 48.8485 | 0.1031 | 4 | 1 | 28 | 55.4 |
N=C1NC(COC=CCC#N)=CS1 | N#CCC=COCc1csc(=N)[nH]1 | false | CCCCCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 195.247 | 48.6834 | 1.49965 | 4 | 2 | 22 | 72.66 |
CNC(=S)NCC(CN)CN1CC1 | CNC(=S)NCC(CN)CN1CC1 | true | CCC(C)CCC(CC)CC1CC1 | C1CN1 | 202.327 | 58.6448 | -1.0292 | 3 | 3 | 31 | 53.09 |
NC1=NC(N)=C(S1)C1C2CC1NC2 | Nc1nc(N)c(C2C3CNC2C3)s1 | false | CC1CC(C)C(C2C3CCC2C3)C1 | c1ncc(C2C3CNC2C3)s1 | 196.279 | 53.5775 | 0.3828 | 5 | 3 | 25 | 76.96 |
CC1C(C2CC=CC2=C)N1C(N)=S | C=C1C=CCC1C1C(C)N1C(N)=S | false | CC(C)C1C(C)C1C1CCCC1C | C=C1C=CCC1C1CN1 | 194.303 | 58.2614 | 1.435 | 1 | 1 | 27 | 29.03 |
CN1C(COC=C)CC2=C1SC=N2 | C=COCC1Cc2ncsc2N1C | false | CCCCC1CC2CCCC2C1C | c1nc2c(s1)NCC2 | 196.275 | 54.158 | 1.6641 | 4 | 0 | 25 | 25.36 |
CC1=NC(C(O)=O)=C(S1)C(=C)CN | C=C(CN)c1sc(C)nc1C(=O)O | false | CCC(C)C1CC(C)CC1C(C)C | c1cscn1 | 198.247 | 51.8987 | 1.12162 | 4 | 2 | 23 | 76.21 |
CN1CC2CC1CN2C(=S)NC=O | CN1CC2CC1CN2C(=S)NC=O | true | CCCC(C)C1CC2CC1CC2C | C1NC2CNC1C2 | 199.279 | 53.3267 | -0.5944 | 3 | 1 | 26 | 35.58 |
O=S1(=O)CNC2C3OC2C2C3OC12 | O=S1(=O)CNC2C3OC2C2C3OC21 | false | CC1(C)CCC2C3CC2C2C3CC21 | O=S1(=O)CNC2C3OC2C2C3OC21 | 203.219 | 41.5225 | -1.5474 | 5 | 1 | 22 | 64.63 |
CC1(CCNS(=O)(=O)C1)C=CC#C | C#CC=CC1(C)CCNS(=O)(=O)C1 | false | CCCCC1(C)CCCC(C)(C)C1 | O=S1(=O)CCCCN1 | 199.275 | 52.4865 | 0.5052 | 2 | 1 | 26 | 46.17 |
CN1NC(=O)NC(=CS1(=O)=O)C#C | C#CC1=CS(=O)(=O)N(C)NC(=O)N1 | false | CCC1CC(C)CC(C)C(C)(C)C1 | O=C1NC=CS(=O)(=O)NN1 | 201.207 | 45.2662 | -1.0496 | 3 | 2 | 20 | 78.51 |
NC1=C(Cl)C2=C(S1)C=CC2(N)C=C | C=CC1(N)C=Cc2sc(N)c(Cl)c21 | false | CCC1(C)CCC2CC(C)C(C)C21 | C1=Cc2sccc2C1 | 212.705 | 58.8378 | 2.3505 | 3 | 2 | 22 | 52.04 |
CCOC1CC11OC2CC2S1(=O)=O | CCOC1CC12OC1CC1S2(=O)=O | false | CCCC1CC12CC1CC1C2(C)C | O=S1(=O)C2CC2OC12CC2 | 204.247 | 44.9598 | 0.0774 | 4 | 0 | 25 | 52.6 |
CNC1=CC2=C(S1)C=CC=CC=C2 | CNc1cc2c(s1)C=CC=CC=C2 | false | CCC1CC2CCCCCCC2C1 | C1=CC=Cc2sccc2C=C1 | 189.283 | 61.0737 | 3.386 | 2 | 1 | 24 | 12.03 |
CNS(=O)(=O)C1C(N)C(O)C2CN12 | CNS(=O)(=O)C1C(N)C(O)C2CN21 | false | CCC(C)(C)C1C(C)C(C)C2CC21 | C1CC2CN2C1 | 207.255 | 46.2437 | -2.7523 | 5 | 3 | 26 | 95.43 |
NCC1OCCC2(NC12)S(O)(=O)=O | NCC1OCCC2(S(=O)(=O)O)NC12 | false | CCC1CCCC2(C(C)(C)C)CC12 | C1CC2NC2CO1 | 208.239 | 44.6147 | -1.7101 | 5 | 3 | 25 | 111.56 |
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