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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC(CCC#C)CC1=CN=CS1 | C#CCCC(CC)Cc1cncs1 | false | CCCCC(CC)CC1CCCC1 | c1cscn1 | 193.315 | 57.666 | 3.1252 | 2 | 0 | 28 | 12.89 |
CC1C(C)N1C(=S)N1SC=CC1=N | CC1C(C)N1C(=S)n1sccc1=N | false | CC1CCCC1C(C)C1C(C)C1C | N=c1ccsn1C(=S)N1CC1 | 213.331 | 56.9227 | 1.25467 | 4 | 1 | 24 | 31.79 |
OCC(=O)N1CC=CC2=C1SC=N2 | O=C(CO)N1CC=Cc2ncsc21 | false | CCC(C)C1CCCC2CCCC21 | C1=Cc2ncsc2NC1 | 196.231 | 50.5868 | 0.4952 | 4 | 1 | 21 | 53.43 |
C=C(C#CC#N)C1=CNS(=O)(=O)C1 | C=C(C#CC#N)C1=CNS(=O)(=O)C1 | true | CCCCC(C)C1CCC(C)(C)C1 | O=S1(=O)CC=CN1 | 194.215 | 47.5345 | -0.11352 | 3 | 1 | 19 | 69.96 |
COC=C1C(NC(=S)N1C)C(C)=C | C=C(C)C1NC(=S)N(C)C1=COC | false | CCCC1C(C)C(C)CC1C(C)C | C=C1CNC(=S)N1 | 198.291 | 57.1907 | 1.2388 | 2 | 1 | 27 | 24.5 |
CCC1=C(Cl)C2=C(O1)C(OC)C=C2 | CCc1oc2c(c1Cl)C=CC2OC | false | CCC1CC2C(CC)CCC2C1C | C1=Cc2ccoc2C1 | 198.649 | 51.88 | 3.2097 | 2 | 0 | 24 | 22.37 |
CC12CC(C1)NS(=O)(=O)C2C=NN | CC12CC(C1)NS(=O)(=O)C2C=NN | true | CCCC1C(C)(C)CC2CC1(C)C2 | O=S1(=O)CC2CC(C2)N1 | 203.267 | 49.6519 | -0.5988 | 4 | 2 | 26 | 84.55 |
NC1=NCS(=O)(=O)N(O)C11COC1 | NC1=NCS(=O)(=O)N(O)C12COC2 | false | CC1CCC(C)(C)C(C)C12CCC2 | O=S1(=O)CN=CC2(COC2)N1 | 207.211 | 42.5847 | -1.8953 | 6 | 2 | 22 | 105.22 |
CN=CNC(=S)N1CCC(C1)C#N | CN=CNC(=S)N1CCC(C#N)C1 | false | CCCCC(C)C1CCC(CC)C1 | C1CCNC1 | 196.279 | 55.4427 | 0.36448 | 3 | 1 | 25 | 51.42 |
CC=C1CCN=C2SNC=C2NC1 | CC=C1CCN=C2SNC=C2NC1 | true | CCC1CCCC2CCCC2CC1 | C=C1CCN=C2SNC=C2NC1 | 195.291 | 57.4884 | 1.4173 | 4 | 2 | 26 | 36.42 |
NCCC(=C)C1CN(N=C1)C(N)=S | C=C(CCN)C1C=NN(C(N)=S)C1 | false | CCCC(C)C1CCC(C(C)C)C1 | C1=NNCC1 | 198.295 | 58.2848 | 0.0526 | 3 | 2 | 27 | 67.64 |
CC(OS(=O)(=O)C#C)C#CCC=O | C#CS(=O)(=O)OC(C)C#CCC=O | false | CCCCCC(C)CC(C)(C)CC | 200.215 | 46.7568 | -0.0956 | 4 | 0 | 21 | 60.44 | |
C=NNCC1COS(=O)(=O)C=CN1 | C=NNCC1COS(=O)(=O)C=CN1 | true | CCCCC1CCCC(C)(C)CC1 | O=S1(=O)C=CNCCO1 | 205.239 | 48.4872 | -1.019 | 6 | 2 | 24 | 79.79 |
CN1SN=C2OCC(=C)CCN=C12 | C=C1CCN=C2C(=NSN2C)OC1 | false | CC1CCCC2C(C)CCC2CC1 | C=C1CCN=C2NSN=C2OC1 | 197.263 | 54.8 | 1.2685 | 5 | 0 | 24 | 37.19 |
CN1C(CN)C2(CO)CN2NC1=S | CN1C(=S)NN2CC2(CO)C1CN | false | CCC1C(C)C(C)CC2CC21CC | S=C1NCC2CN2N1 | 202.283 | 52.8619 | -1.9047 | 4 | 3 | 27 | 64.53 |
COC1CC2(O)C1OC=CS2(=O)=O | COC1CC2(O)C1OC=CS2(=O)=O | true | CCC1CC2(C)C1CCCC2(C)C | O=S1(=O)C=COC2CCC21 | 206.219 | 43.2966 | -0.6215 | 5 | 1 | 23 | 72.83 |
CN(C)NS(=O)(=O)CON(C)C=O | CN(C)NS(=O)(=O)CON(C)C=O | true | CCC(C)CCC(C)(C)CC(C)C | 211.243 | 45.5215 | -1.6403 | 5 | 1 | 26 | 78.95 | |
NC1=C(Cl)C(C2CCN2)=C(S1)C=C | C=Cc1sc(N)c(Cl)c1C1CCN1 | false | CCC1CC(C)C(C)C1C1CCC1 | c1cc(C2CCN2)cs1 | 214.721 | 59.1931 | 2.6611 | 3 | 2 | 24 | 38.05 |
OC12CC3CC(C4C1N4C3)S2(=O)=O | O=S1(=O)C2CC3CN4C2C4C1(O)C3 | false | CC1(C)C2CC3CC4C2C4C1(C)C3 | O=S1(=O)C2CC3CC1C1C2N1C3 | 201.247 | 44.6636 | -1.0516 | 4 | 1 | 24 | 57.38 |
C1C(CC2=C1SN=C2)C1=CC=CN1 | c1c[nH]c(C2Cc3cnsc3C2)c1 | false | C1CCC(C2CC3CCCC3C2)C1 | c1c[nH]c(C2Cc3cnsc3C2)c1 | 190.271 | 53.0557 | 2.3536 | 2 | 1 | 23 | 28.68 |
CC1NS(=O)(=O)CCNC11COC1 | CC1NS(=O)(=O)CCNC12COC2 | false | CC1CC(C)(C)CCCC12CCC2 | O=S1(=O)CCNC2(CN1)COC2 | 206.267 | 47.9372 | -1.3335 | 4 | 2 | 27 | 67.43 |
OC12CC1CC1OC3=C(SC=N3)C21 | OC12CC1CC1Oc3ncsc3C12 | false | CC12CC1CC1CC3CCCC3C12 | c1nc2c(s1)C1C(CC3CC31)O2 | 195.243 | 46.9448 | 1.1424 | 4 | 1 | 22 | 42.35 |
CC1=C2N=C3C=COC3=CC2=NS1 | Cc1snc2cc3occc3nc12 | false | CC1CCC2CC3CCCC3CC12 | c1cc2nc3csnc3cc2o1 | 190.227 | 51.924 | 2.74592 | 4 | 0 | 19 | 38.92 |
CC#CCNC1CC1C1=NSN=C1 | CC#CCNC1CC1c1cnsn1 | false | CCCCCC1CC1C1CCCC1 | c1nsnc1C1CC1 | 193.275 | 52.5077 | 1.0069 | 4 | 1 | 24 | 37.81 |
CN1C(=N)S(=O)(=O)C=C1N1CCC1 | CN1C(=N)S(=O)(=O)C=C1N1CCC1 | true | CC1C(C2CCC2)CC(C)(C)C1C | N=C1NC(N2CCC2)=CS1(=O)=O | 201.251 | 48.6825 | -0.21403 | 4 | 1 | 24 | 64.47 |
CN(C=N)C(=N)C1=CSC(=O)N1C | CN(C=N)C(=N)c1csc(=O)n1C | false | CCC(C)C(C)C1CCC(C)C1C | O=c1[nH]ccs1 | 198.251 | 52.9354 | 0.31104 | 5 | 2 | 23 | 72.94 |
CCNN1C(C=C(C)NC1=S)C#N | CCNN1C(=S)NC(C)=CC1C#N | false | CCCC1C(C)CC(C)CC1CC | S=C1NC=CCN1 | 196.279 | 54.4074 | 0.49698 | 3 | 2 | 25 | 51.09 |
OC1=C2N3C=CC=C3N=NC2=CS1 | Oc1scc2nnc3cccn3c12 | false | CC1CCC2CCC3CCCC3C12 | c1cc2nnc3cscc3n2c1 | 191.215 | 50.0348 | 1.6496 | 5 | 1 | 18 | 50.42 |
CCC1=C(O)SN=C1OCC(N)=N | CCc1c(OCC(=N)N)nsc1O | false | CCC1C(C)CCC1CCC(C)C | c1cnsc1 | 201.251 | 50.5659 | 0.72587 | 5 | 3 | 24 | 92.22 |
CON=C1SNC(C(N)CN)=C1C | CON=c1s[nH]c(C(N)CN)c1C | false | CCCC1CCC(C(C)CC)C1C | N=c1cc[nH]s1 | 202.283 | 51.9615 | -0.19478 | 5 | 3 | 27 | 89.42 |
CNC(C)C(C)C1=C(Cl)C(=O)NS1 | CNC(C)C(C)c1s[nH]c(=O)c1Cl | false | CCC(C)C(C)C1CCC(C)C1C | O=c1ccs[nH]1 | 220.725 | 56.8864 | 1.8012 | 3 | 2 | 26 | 44.89 |
NCC12CC(C1C=C)C1=NSC=C21 | C=CC1C2CC1(CN)c1csnc12 | false | CCC1C2CC1(CC)C1CCCC21 | c1snc2c1C1CC2C1 | 192.287 | 53.8914 | 1.6427 | 3 | 1 | 25 | 38.91 |
OC1=CC(=N)N2C=NNCC2=C1Cl | N=c1cc(O)c(Cl)c2n1C=NNC2 | false | CC1CC(C)C2CCCCC2C1C | N=c1cccc2n1C=NNC2 | 198.613 | 47.6912 | 0.22117 | 5 | 3 | 20 | 73.4 |
C=NN=CCC1=CC2=C(O1)N=CS2 | C=NN=CCc1cc2scnc2o1 | false | CCCCCC1CC2CCCC2C1 | c1cc2scnc2o1 | 193.231 | 53.631 | 2.1182 | 5 | 0 | 20 | 50.75 |
NCC1CCC2=C(CC1)C=C(O)S2 | NCC1CCc2cc(O)sc2CC1 | false | CCC1CCC2CC(C)CC2CC1 | c1cc2c(s1)CCCCC2 | 197.303 | 55.1702 | 1.9074 | 3 | 2 | 28 | 46.25 |
CC1=C2NN3N=NC=C3OC2=CS1 | Cc1scc2c1Nn1nncc1O2 | false | CC1CCC2CC3CCCC3CC12 | c1scc2c1Nn1nncc1O2 | 194.219 | 48.1727 | 1.62892 | 6 | 1 | 19 | 51.97 |
NCCC1=CC2=CC=CC(Cl)=C2N1 | NCCc1cc2cccc(Cl)c2[nH]1 | false | CCCC1CC2CCCC(C)C2C1 | c1ccc2[nH]ccc2c1 | 194.665 | 56.0671 | 2.3225 | 1 | 2 | 24 | 41.81 |
NC(=S)N1N=COC2=C1OC1CC21 | NC(=S)N1N=COC2=C1OC1CC21 | true | CC(C)C1CCCC2C3CC3CC12 | C1=NNC2=C(O1)C1CC1O2 | 197.219 | 48.2074 | 0.0933 | 4 | 1 | 20 | 60.08 |
CNC1(CCS(=O)(=O)C1O)C(N)=O | CNC1(C(N)=O)CCS(=O)(=O)C1O | false | CCC1(C(C)C)CCC(C)(C)C1C | O=S1(=O)CCCC1 | 208.239 | 45.3957 | -2.4332 | 5 | 3 | 25 | 109.49 |
CC1C2CNC(=S)N(C12)C(=C)CN | C=C(CN)N1C(=S)NCC2C(C)C21 | false | CCC(C)C1C(C)CCC2C(C)C21 | S=C1NCC2CC2N1 | 197.307 | 57.0761 | 0.2834 | 2 | 2 | 28 | 41.29 |
O=C1CC2C3NC3C3=C(C=NS3)N12 | O=C1CC2C3NC3c3sncc3N12 | false | CC1CC2C3CC3C3CCCC3C12 | O=C1CC2C3NC3c3sncc3N12 | 193.231 | 47.6697 | 0.2749 | 4 | 1 | 20 | 55.14 |
C=CC1=NC(OC2=NNCC2)=NS1 | C=Cc1nc(OC2=NNCC2)ns1 | false | CCC1CCC(CC2CCCC2)C1 | c1nc(OC2=NNCC2)ns1 | 196.235 | 50.6827 | 0.8667 | 6 | 1 | 21 | 59.4 |
CN1CC2(C1)CN(C(N)=S)C(C)=C2 | CC1=CC2(CN(C)C2)CN1C(N)=S | false | CC1CC2(C1)CC(C)C(C(C)C)C2 | C1=CC2(CN1)CNC2 | 197.307 | 57.1784 | 0.3812 | 2 | 1 | 28 | 32.5 |
C1CN2C3CC(C2C13)C1=CSC=N1 | c1nc(C2CC3C4CCN3C24)cs1 | false | C1CCC(C2CC3C4CCC3C24)C1 | c1nc(C2CC3C4CCN3C24)cs1 | 192.287 | 51.861 | 1.7031 | 3 | 0 | 25 | 16.13 |
CC1CCCNC(=S)NC2CN1C2 | CC1CCCNC(=S)NC2CN1C2 | true | CC1CCCCC(C)C2CC(C1)C2 | S=C1NCCCCN2CC(C2)N1 | 199.323 | 57.7934 | 0.317 | 2 | 2 | 30 | 27.3 |
CC1=CNC2=C1C1=C(S2)C=CC1=O | Cc1c[nH]c2sc3c(c12)C(=O)C=C3 | false | CC1CCC2CC3CCC(C)C3C12 | O=C1C=Cc2sc3[nH]ccc3c21 | 189.239 | 54.2772 | 2.74732 | 2 | 1 | 20 | 32.86 |
CC1=CC2=C(SC=C2N)N1CC=O | Cc1cc2c(N)csc2n1CC=O | false | CCCC1C(C)CC2C(C)CCC12 | c1cc2ccsc2[nH]1 | 194.259 | 55.0284 | 1.79232 | 4 | 1 | 23 | 48.02 |
CCN(N)C(=N)C1=CSC(NC)=C1 | CCN(N)C(=N)c1csc(NC)c1 | false | CCC1CCC(C(C)C(C)CC)C1 | c1ccsc1 | 198.295 | 57.2618 | 1.31077 | 4 | 3 | 27 | 65.14 |
NN=C1CCC2=C1SC(=C2)[N+]([O-])=O | NN=C1CCc2cc([N+](=O)[O-])sc21 | false | CCC1CCC2CC(C(C)C)CC12 | N=C1CCc2ccsc21 | 197.219 | 50.0188 | 1.2653 | 5 | 1 | 20 | 81.52 |
CCCC(=O)C(=C)OC1=CC=CS1 | C=C(Oc1cccs1)C(=O)CCC | false | CCCC(C)C(C)CC1CCCC1 | c1ccsc1 | 196.271 | 54.002 | 3.0098 | 3 | 0 | 25 | 26.3 |
O=S1(=O)CCCCNCC11CNC1 | O=S1(=O)CCCCNCC12CNC2 | false | CC1(C)CCCCCCC12CCC2 | O=S1(=O)CCCCNCC12CNC2 | 204.295 | 51.4912 | -0.8734 | 4 | 2 | 29 | 58.2 |
CC1C(CO)C1(O)C1=CC=C(O)S1 | CC1C(CO)C1(O)c1ccc(O)s1 | false | CCC1C(C)C1(C)C1CCC(C)C1 | c1csc(C2CC2)c1 | 200.259 | 49.6204 | 0.8995 | 4 | 3 | 25 | 60.69 |
CCC=CN1SC=C(C)C1=NC=N | CCC=Cn1scc(C)c1=NC=N | false | CCCCC1CCC(C)C1CCC | N=c1ccs[nH]1 | 195.291 | 57.0137 | 2.24649 | 3 | 1 | 26 | 41.14 |
CN(C)C(=S)NC(=CC=C)C1CC1 | C=CC=C(NC(=S)N(C)C)C1CC1 | false | CCCC(CC(C)C(C)C)C1CC1 | C1CC1 | 196.319 | 60.4247 | 1.9024 | 1 | 1 | 29 | 15.27 |
CN(C=N)C1=CC2NC(C1)S2(=O)=O | CN(C=N)C1=CC2NC(C1)S2(=O)=O | true | CCC(C)C1CC2CC(C1)C2(C)C | O=S1(=O)C2C=CCC1N2 | 201.251 | 48.8782 | -0.51693 | 4 | 2 | 24 | 73.26 |
CC(C=C)C(CS(=O)(=O)C=C)C=C | C=CC(C)C(C=C)CS(=O)(=O)C=C | false | CCC(C)C(CC)CC(C)(C)CC | 200.303 | 57.0318 | 2.169 | 2 | 0 | 29 | 34.14 | |
CC#CC(C)(O)C1=C(Cl)C=C(N)N1 | CC#CC(C)(O)c1[nH]c(N)cc1Cl | false | CCCC(C)(C)C1CC(C)CC1C | c1cc[nH]c1 | 198.653 | 53.2359 | 1.4811 | 2 | 3 | 24 | 62.04 |
CCC(C)CC(O)C=CS(C)(=O)=O | CCC(C)CC(O)C=CS(C)(=O)=O | true | CCC(C)CC(C)CCC(C)(C)C | 206.307 | 54.0626 | 1.3418 | 3 | 1 | 31 | 54.37 | |
NC1=CSN(OC2CCC2O)C1=N | N=c1c(N)csn1OC1CCC1O | false | CC1CCC1CC1CCC(C)C1C | N=c1ccsn1OC1CCC1 | 201.251 | 48.1849 | -0.43683 | 6 | 3 | 24 | 84.26 |
CON1C=CC(CC(C)C)S1(=O)=O | CON1C=CC(CC(C)C)S1(=O)=O | true | CCC1CCC(CC(C)C)C1(C)C | O=S1(=O)CC=CN1 | 205.279 | 50.1508 | 1.1216 | 3 | 0 | 28 | 46.61 |
CNC(=S)NOC1CCC=C(C)C1 | CNC(=S)NOC1CCC=C(C)C1 | true | CCC(C)CCC1CCCC(C)C1 | C1=CCCCC1 | 200.307 | 57.2744 | 1.5107 | 2 | 2 | 29 | 33.29 |
ON=C1NC2=C(CC=CC2C#C)S1 | C#CC1C=CCc2sc(=NO)[nH]c21 | false | CCC1CC2CCCC(CC)C2C1 | N=c1[nH]c2c(s1)CC=CC2 | 192.243 | 50.4372 | 1.1952 | 3 | 2 | 21 | 48.38 |
OCCC(O)C1=NC=C(Cl)C=C1Cl | OCCC(O)c1ncc(Cl)cc1Cl | false | CCCC(C)C1CCC(C)CC1C | c1ccncc1 | 222.071 | 50.9196 | 1.8042 | 3 | 2 | 22 | 53.35 |
NC1=NCS(=O)(=O)NC(CO)=CC1 | NC1=NCS(=O)(=O)NC(CO)=CC1 | true | CCC1CCC(C)CCC(C)(C)C1 | O=S1(=O)CN=CCC=CN1 | 205.239 | 48.3307 | -1.4996 | 5 | 3 | 24 | 104.78 |
CNC(=S)NC(C)(CCN)CCO | CNC(=S)NC(C)(CCN)CCO | true | CCCC(C)(CCC)CC(C)CC | 205.327 | 58.5726 | -0.4298 | 3 | 4 | 32 | 70.31 | |
CC1=C(C2=C(CNC2)O1)S(O)(=O)=O | Cc1oc2c(c1S(=O)(=O)O)CNC2 | false | CC1CC2CCCC2C1C(C)(C)C | c1cc2c(o1)CNC2 | 203.219 | 43.8033 | 0.43792 | 4 | 2 | 22 | 79.54 |
CC(CN1CCNS1(=O)=O)C(C)=C | C=C(C)C(C)CN1CCNS1(=O)=O | false | CC(C)C(C)CC1CCCC1(C)C | O=S1(=O)NCCN1 | 204.295 | 52.4735 | 0.3486 | 2 | 1 | 29 | 49.41 |
OCC1CC2(O)CNC2CS1(=O)=O | O=S1(=O)CC2NCC2(O)CC1CO | false | CCC1CC2(C)CCC2CC1(C)C | O=S1(=O)CCC2CNC2C1 | 207.251 | 46.0181 | -2.1313 | 5 | 3 | 26 | 86.63 |
NC1C2(CC2)OCC(=C)NS1(=O)=O | C=C1COC2(CC2)C(N)S(=O)(=O)N1 | false | CC1CCC2(CC2)C(C)C(C)(C)C1 | C=C1COC2(CC2)CS(=O)(=O)N1 | 204.251 | 47.0879 | -0.7329 | 4 | 2 | 25 | 81.42 |
CCC(NC1=C(N)SC=C1N)C#N | CCC(C#N)Nc1c(N)csc1N | false | CCC(CC)CC1C(C)CCC1C | c1ccsc1 | 196.279 | 56.4585 | 1.62658 | 5 | 3 | 25 | 87.86 |
CC1(C)CC2(C)C1(C)COS2(=O)=O | CC1(C)CC2(C)C1(C)COS2(=O)=O | true | CC1(C)CC2(C)C(C)(C)CCC12C | O=S1(=O)OCC2CCC21 | 204.291 | 49.7818 | 1.5413 | 3 | 0 | 29 | 43.37 |
COC1=C(CN)C(C(C)C)=C(O)S1 | COc1sc(O)c(C(C)C)c1CN | false | CCC1CC(C)C(C(C)C)C1CC | c1ccsc1 | 201.291 | 54.5162 | 2.0444 | 4 | 2 | 28 | 55.48 |
CC1(OC1C1=CNSC1=NN)C=C | C=CC1(C)OC1c1c[nH]sc1=NN | false | CCC1CCCC1C1CC1(C)CC | N=c1s[nH]cc1C1CO1 | 197.263 | 50.8481 | 0.8666 | 4 | 2 | 24 | 66.7 |
O=CNN1SC2=C(CCC=C2)C1=O | O=CNn1sc2c(c1=O)CCC=C2 | false | CCCC1CC2CCCCC2C1C | O=c1[nH]sc2c1CCC=C2 | 196.231 | 51.3587 | 0.5691 | 4 | 1 | 21 | 51.1 |
CN1SN(CCC2CC2)C(=N)C1=N | Cn1sn(CCC2CC2)c(=N)c1=N | false | CC1CC(CCC2CC2)C(C)C1C | N=c1[nH]sn(CCC2CC2)c1=N | 198.295 | 50.3304 | 0.64714 | 5 | 2 | 27 | 57.56 |
CON1CC2=CCS(=O)(=O)C2C1=N | CON1CC2=CCS(=O)(=O)C2C1=N | true | CCC1CC2CCC(C)(C)C2C1C | N=C1NCC2=CCS(=O)(=O)C12 | 202.235 | 47.0995 | -0.43593 | 4 | 1 | 23 | 70.46 |
OC1=CC2=C(C1OC=O)C(Cl)=CN2 | O=COC1C(O)=Cc2[nH]cc(Cl)c21 | false | CCCC1C(C)CC2CCC(C)C21 | C1=Cc2[nH]ccc2C1 | 199.593 | 46.2985 | 1.7947 | 3 | 2 | 19 | 62.32 |
CCN1CCC2CC22CNC(=S)N12 | CCN1CCC2CC23CNC(=S)N13 | false | CCC1CCC2CC23CCC(C)C13 | S=C1NCC23CC2CCNN13 | 197.307 | 55.1417 | 0.5758 | 2 | 1 | 28 | 18.51 |
CC1N2N=CC(=O)C2=NCS1(=O)=O | CC1N2N=CC(=O)C2=NCS1(=O)=O | true | CC1CCC2C1CCC(C)(C)C2C | O=C1C=NN2CS(=O)(=O)CN=C12 | 201.207 | 46.0218 | -1.0127 | 6 | 0 | 20 | 79.17 |
CC1(CN=C2SC(CN)=CN12)C#C | C#CC1(C)CN=C2SC(CN)=CN21 | false | CCC1CC2CCC(C)(CC)C2C1 | C1=CN2CCN=C2S1 | 193.275 | 56.1074 | 0.5968 | 4 | 1 | 24 | 41.62 |
OC1C2CC2C2(CC2)C(=O)S1(=O)=O | O=C1C2(CC2)C2CC2C(O)S1(=O)=O | false | CC1C2CC2C2(CC2)C(C)C1(C)C | O=C1C2(CC2)C2CC2CS1(=O)=O | 202.231 | 43.1976 | -0.3239 | 4 | 1 | 23 | 71.44 |
O=CN(NCC1CN1)C1=CC=CS1 | O=CN(NCC1CN1)c1cccs1 | false | CCC(CCC1CC1)C1CCCC1 | c1csc(NNCC2CN2)c1 | 197.263 | 52.6554 | 0.1873 | 4 | 2 | 24 | 54.28 |
CC(CO)C(C)CCONC(N)=S | CC(CO)C(C)CCONC(N)=S | true | CCC(C)C(C)CCCCC(C)C | 206.311 | 55.9039 | 0.4058 | 3 | 3 | 31 | 67.51 | |
CC1=C(SN=N1)C1=CC(Cl)=CC=N1 | Cc1nnsc1-c1cc(Cl)ccn1 | false | CC1CCCC(C2CCCC2C)C1 | c1ccc(-c2cnns2)nc1 | 211.677 | 52.887 | 2.56192 | 4 | 0 | 19 | 38.67 |
CC1=C(C2COC2)C2=C(SC=C2)S1 | Cc1sc2sccc2c1C1COC1 | false | CC1CC2CCCC2C1C1CCC1 | c1cc2c(C3COC3)csc2s1 | 210.323 | 57.999 | 3.38502 | 3 | 0 | 23 | 9.23 |
CC(N)CC(O)C1=C(N)SC=C1C | Cc1csc(N)c1C(O)CC(C)N | false | CC(C)CC(C)C1C(C)CCC1C | c1ccsc1 | 200.307 | 56.6946 | 1.40942 | 4 | 3 | 29 | 72.27 |
CC1C2CC(C)(N=C(C)N2)S1(=O)=O | CC1=NC2(C)CC(N1)C(C)S2(=O)=O | false | CC1CC2CC(C)(C1)C(C)(C)C2C | O=S1(=O)CC2CC1N=CN2 | 202.279 | 51.4365 | 0.2998 | 4 | 1 | 27 | 58.53 |
NC(=S)N(O)C1(C#C)C(O)CC1=O | C#CC1(N(O)C(N)=S)C(=O)CC1O | false | CCC1(C(C)C(C)C)C(C)CC1C | O=C1CCC1 | 200.219 | 47.6057 | -1.3731 | 4 | 3 | 21 | 86.79 |
CNCCN=C(CO)NC(=S)NC | CNCCN=C(CO)NC(=S)NC | true | CCCCCC(CC)CC(C)CC | 204.299 | 58.1079 | -1.3095 | 4 | 4 | 29 | 68.68 | |
C=CC1=NN2C(O1)=NC1=C2SN=C1 | C=Cc1nn2c(nc3cnsc32)o1 | false | CCC1CC2CC3CCCC3C2C1 | c1nn2c(nc3cnsc32)o1 | 192.203 | 48.522 | 1.575 | 6 | 0 | 17 | 56.22 |
CC1=CNC(=O)N1S(=O)(=O)C=NO | Cc1c[nH]c(=O)n1S(=O)(=O)C=NO | false | CCCC(C)(C)C1C(C)CCC1C | O=c1[nH]cc[nH]1 | 205.195 | 44.386 | -0.91978 | 6 | 2 | 20 | 104.52 |
O=S1(=O)CC2C3CC2C11OCCC31 | O=S1(=O)CC2C3CC2C12OCCC32 | false | CC1(C)CC2C3CC2C12CCCC32 | O=S1(=O)CC2C3CC2C12OCCC32 | 200.259 | 45.6638 | 0.4135 | 3 | 0 | 25 | 43.37 |
NS(=O)(=O)C1C2CC1C(CCO)C2 | NS(=O)(=O)C1C2CC(CCO)C1C2 | false | CCCC1CC2CC1C2C(C)(C)C | C1CC2CC1C2 | 205.279 | 48.302 | -0.3181 | 3 | 2 | 28 | 80.39 |
CCOC1=NSC(OC=NN=C)=C1 | C=NN=COc1cc(OCC)ns1 | false | CCCCCC1CCC(CCC)C1 | c1cnsc1 | 199.235 | 51.952 | 1.5645 | 6 | 0 | 22 | 56.07 |
CNC12CC(CC1C1CN1)S2(=O)=O | CNC12CC(CC1C1CN1)S2(=O)=O | true | CCC12CC(CC1C1CC1)C2(C)C | O=S1(=O)C2CC(C3CN3)C1C2 | 202.279 | 49.0132 | -0.9191 | 4 | 2 | 27 | 68.11 |
NC1C(N)C(N)(CO)C1S(O)(=O)=O | NC1C(N)C(N)(CO)C1S(=O)(=O)O | false | CCC1(C)C(C)C(C)C1C(C)(C)C | C1CCC1 | 211.243 | 45.2916 | -3.3992 | 6 | 5 | 26 | 152.66 |
C=CC1CNNC(=S)NOCOC1 | C=CC1CNNC(=S)NOCOC1 | true | CCC1CCCCCC(C)CCC1 | S=C1NNCCCOCON1 | 203.267 | 52.4631 | -0.3234 | 4 | 3 | 26 | 54.55 |
CC1C(O)C1C(=O)C(=C)S(O)(=O)=O | C=C(C(=O)C1C(C)C1O)S(=O)(=O)O | false | CC1C(C)C1C(C)C(C)C(C)(C)C | C1CC1 | 206.219 | 44.3564 | -0.4162 | 4 | 2 | 23 | 91.67 |
ClC1=CC=CC2=C1COCCCO2 | Clc1cccc2c1COCCCO2 | false | CC1CCCC2CCCCCCC12 | c1ccc2c(c1)COCCCO2 | 198.649 | 51.22 | 2.6391 | 2 | 0 | 24 | 18.46 |
C#CCCC1OC=CC2=C1SN=C2 | C#CCCC1OC=Cc2cnsc21 | false | CCCCC1CCCC2CCCC12 | C1=Cc2cnsc2CO1 | 191.255 | 53.041 | 2.5985 | 3 | 0 | 22 | 22.12 |
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