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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN(O)C(=S)N(C1CC1)C(=C)C=C | C=CC(=C)N(C(=S)N(C)O)C1CC1 | false | CCC(C)C(C1CC1)C(C)C(C)C | C1CC1 | 198.291 | 56.3455 | 1.7564 | 2 | 1 | 27 | 26.71 |
CC1=NN=C(S1)C1=CNOCCO1 | Cc1nnc(C2=CNOCCO2)s1 | false | CC1CCC(C2CCCCCC2)C1 | C1=C(c2nncs2)OCCON1 | 199.235 | 47.6627 | 0.69632 | 6 | 1 | 22 | 56.27 |
COC(CC1=CC=C(Cl)C=N1)C=C | C=CC(Cc1ccc(Cl)cn1)OC | false | CCC(CC)CC1CCC(C)CC1 | c1ccncc1 | 197.665 | 53.945 | 2.4785 | 2 | 0 | 25 | 22.12 |
CCC1C(O)C11CC2=NSN=C2C1 | CCC1C(O)C12Cc1nsnc1C2 | false | CCC1C(C)C12CC1CCCC1C2 | C1CC12Cc1nsnc1C2 | 196.275 | 49.5378 | 1.0238 | 4 | 1 | 25 | 46.01 |
CC1=C(Cl)C(OC(=O)C#C)=C(N)O1 | C#CC(=O)Oc1c(N)oc(C)c1Cl | false | CCC(C)CC1C(C)CC(C)C1C | c1ccoc1 | 199.593 | 47.3354 | 1.36222 | 4 | 1 | 19 | 65.46 |
NC(=S)N1CC2C=CCON=C2O1 | NC(=S)N1CC2C=CCON=C2O1 | true | CC(C)C1CC2CCCCCC2C1 | C1=CC2CNOC2=NOC1 | 199.235 | 50.5934 | -0.0067 | 4 | 1 | 22 | 60.08 |
CCC1=NC2=C(C=C1Cl)C1CN1N2 | CCc1nc2c(cc1Cl)C1CN1N2 | false | CCC1CC2CC3CC3C2CC1C | c1cnc2c(c1)C1CN1N2 | 195.653 | 51.6947 | 1.9946 | 3 | 1 | 23 | 27.93 |
NC1C2NCC2COS(=O)(=O)C1=C | C=C1C(N)C2NCC2COS1(=O)=O | false | CC1C2CCC2CCC(C)(C)C1C | C=C1CC2NCC2COS1(=O)=O | 204.251 | 47.2679 | -1.2246 | 5 | 2 | 25 | 81.42 |
NN=C1N=C2OC=CC(Cl)=C2C1=C | C=C1C(=NN)N=C2OC=CC(Cl)=C12 | false | CCC1CC2CCCC(C)C2C1C | C=C1C(=N)N=C2OC=CC=C12 | 195.609 | 51.3014 | 1.2637 | 3 | 1 | 19 | 59.97 |
CC12OCS(=O)(=O)NOC1=NN=C2 | CC12C=NN=C1ONS(=O)(=O)CO2 | false | CC1(C)CCC2CCCC2(C)CC1 | O=S1(=O)COC2C=NN=C2ON1 | 205.195 | 43.4245 | -1.0183 | 6 | 1 | 20 | 89.35 |
CC1=NNCC1C1=CSC=C1C#C | C#Cc1cscc1C1CNN=C1C | false | CCC1CCCC1C1CCCC1C | C1=NNCC1c1ccsc1 | 190.271 | 56.1067 | 1.7921 | 3 | 1 | 23 | 24.39 |
CC1=C(SN(C(=C)C=C)C1=N)C#C | C#Cc1sn(C(=C)C=C)c(=N)c1C | false | CCC(C)C1CC(CC)C(C)C1C | N=c1ccs[nH]1 | 190.271 | 56.3627 | 1.97549 | 3 | 1 | 23 | 28.78 |
CC12CC1N(N)C(=S)NC2C1CC1 | CC12CC1N(N)C(=S)NC2C1CC1 | true | CC1CC(C2CC2)C2(C)CC2C1C | S=C1NC2CC2C(C2CC2)N1 | 197.307 | 54.7841 | 0.6074 | 2 | 2 | 28 | 41.29 |
CN1C(=S)NC2CC(C=C12)C(N)=N | CN1C(=S)NC2CC(C(=N)N)C=C21 | false | CC(C)C1CC2CC(C)C(C)C2C1 | S=C1NC2=CCCC2N1 | 196.279 | 55.3888 | 0.01467 | 2 | 3 | 25 | 65.14 |
C=C1C=CCC(=N)N1C1=NSC=C1 | C=C1C=CCC(=N)N1c1ccsn1 | false | CC1CCCC(C)C1C1CCCC1 | C=C1C=CCC(=N)N1c1ccsn1 | 191.259 | 55.2167 | 2.40037 | 3 | 1 | 22 | 39.98 |
CC1C(N1N=C)S(=O)(=O)C1CC1O | C=NN1C(C)C1S(=O)(=O)C1CC1O | false | CCC1C(C)C1C(C)(C)C1CC1C | O=S(=O)(C1CC1)C1CN1 | 204.251 | 47.9696 | -0.8198 | 5 | 1 | 25 | 69.74 |
C1C(C1C1=NC=NS1)C1=NOCC1 | c1nsc(C2CC2C2=NOCC2)n1 | false | C1CCC(C2CC2C2CCCC2)C1 | c1nsc(C2CC2C2=NOCC2)n1 | 195.247 | 48.761 | 1.4179 | 5 | 0 | 22 | 47.37 |
O=C1CCC(CS1(=O)=O)NC1CC1 | O=C1CCC(NC2CC2)CS1(=O)=O | false | CC1CCC(CC2CC2)CC1(C)C | O=C1CCC(NC2CC2)CS1(=O)=O | 203.263 | 47.9735 | -0.1578 | 4 | 1 | 26 | 63.24 |
N=C1NC2CCCC2=CS(=O)(=O)N1 | N=C1NC2CCCC2=CS(=O)(=O)N1 | true | CC1CC2CCCC2CC(C)(C)C1 | N=C1NC2CCCC2=CS(=O)(=O)N1 | 201.251 | 48.6399 | -0.11983 | 3 | 3 | 24 | 82.05 |
N=CN1C2CC(C=C2C=O)S1(=O)=O | N=CN1C2CC(C=C2C=O)S1(=O)=O | true | CCC1CC2CC1C(CC)C2(C)C | O=S1(=O)NC2C=CC1C2 | 200.219 | 45.8825 | -0.49493 | 4 | 1 | 21 | 78.3 |
CC1C(O)C11OS(=O)(=O)C2CC12N | CC1C(O)C12OS(=O)(=O)C1CC12N | false | CC1C(C)C12CC(C)(C)C1CC12C | O=S1(=O)OC2(CC2)C2CC21 | 205.235 | 43.23 | -1.4344 | 5 | 2 | 24 | 89.62 |
NC1(COC1)C=CN1CCNC1=S | NC1(C=CN2CCNC2=S)COC1 | false | CC1CCCC1CCC1(C)CCC1 | S=C1NCCN1C=CC1COC1 | 199.279 | 54.1841 | -0.5821 | 3 | 2 | 26 | 50.52 |
OCC1=NC(CC2=NSC=C2)=CN1 | OCc1nc(Cc2ccsn2)c[nH]1 | false | CCC1CCC(CC2CCCC2)C1 | c1nc(Cc2ccsn2)c[nH]1 | 195.247 | 49.4305 | 0.9493 | 4 | 2 | 22 | 61.8 |
CCC1(COC(C)S(=O)(=O)N1)C=C | C=CC1(CC)COC(C)S(=O)(=O)N1 | false | CCC1(CC)CCC(C)C(C)(C)C1 | O=S1(=O)COCCN1 | 205.279 | 50.6885 | 0.6168 | 3 | 1 | 28 | 55.4 |
CC1CC(CO1)C#CS(=O)(=O)CO | CC1CC(C#CS(=O)(=O)CO)CO1 | false | CCC(C)(C)CCC1CCC(C)C1 | C1CCOC1 | 204.247 | 47.3026 | -0.2631 | 4 | 1 | 25 | 63.6 |
CS(=O)(=O)C12CC=CC(O1)C(=C)O2 | C=C1OC2(S(C)(=O)=O)CC=CC1O2 | false | CC1CC2(C(C)(C)C)CCCC1C2 | C=C1OC2CC=CC1O2 | 202.231 | 46.4298 | 0.5738 | 4 | 0 | 23 | 52.6 |
O=CC1C(C2CO2)C1S(=O)(=O)C#N | N#CS(=O)(=O)C1C(C=O)C1C1CO1 | false | CCC1C(C2CC2)C1C(C)(C)CC | C1CC1C1CO1 | 201.203 | 41.1048 | -0.90542 | 5 | 0 | 20 | 87.53 |
OC1=CC=C(S1)C1=CCCC(=N)N1 | N=C1CCC=C(c2ccc(O)s2)N1 | false | CC1CCCC(C2CCC(C)C2)C1 | N=C1CCC=C(c2cccs2)N1 | 194.259 | 54.0572 | 2.15527 | 3 | 3 | 23 | 56.11 |
C=COCC12CCC(O1)S(=O)(=O)C2 | C=COCC12CCC(O1)S(=O)(=O)C2 | true | CCCCC12CCC(C1)C(C)(C)C2 | O=S1(=O)CC2CCC1O2 | 204.247 | 46.7738 | 0.4502 | 4 | 0 | 25 | 52.6 |
OC1C2CC2NC=NC2=CSN=C12 | OC1c2nscc2N=CNC2CC21 | false | CC1C2CCCC2CCCC2CC21 | C1=Nc2csnc2CC2CC2N1 | 195.247 | 50.2565 | 0.828 | 5 | 2 | 22 | 57.51 |
CC(NCC1=CSC=C1)(C=O)C=O | CC(C=O)(C=O)NCc1ccsc1 | false | CCC(C)(CC)CCC1CCCC1 | c1ccsc1 | 197.259 | 51.6917 | 0.9942 | 4 | 1 | 24 | 46.17 |
CS(=O)(=O)C1CC2=CC=C(C#C)N12 | C#Cc1ccc2n1C(S(C)(=O)=O)C2 | false | CCC1CCC2CC(C(C)(C)C)C12 | c1cc2n(c1)CC2 | 195.243 | 49.9518 | 0.5687 | 3 | 0 | 22 | 39.07 |
NC1CCC(C=C)N(OC1)C(N)=S | C=CC1CCC(N)CON1C(N)=S | false | CCC1CCC(C)CCC1C(C)C | C1CCNOCC1 | 201.295 | 55.7708 | 0.1393 | 3 | 2 | 28 | 64.51 |
N#CC1=CON=C1N=C1NC=CS1 | N#Cc1conc1N=c1[nH]ccs1 | false | CCC1CCCC1CC1CCCC1 | c1csc(=Nc2ccon2)[nH]1 | 192.203 | 45.1107 | 1.16828 | 5 | 1 | 17 | 77.97 |
CCC1(NN=C(C)S1(=O)=O)C#CC | CC#CC1(CC)NN=C(C)S1(=O)=O | false | CCCC1(CC)CCC(C)C1(C)C | O=S1(=O)C=NNC1 | 200.263 | 51.6365 | 0.4674 | 4 | 1 | 25 | 58.53 |
NC1(C#C)C(=C)CC2=C1SC(O)=C2 | C#CC1(N)C(=C)Cc2cc(O)sc21 | false | CCC1(C)C(C)CC2CC(C)CC21 | C=C1Cc2ccsc2C1 | 191.255 | 53.5262 | 1.3532 | 3 | 2 | 22 | 46.25 |
CNC1=CSC=C1CC1(N)COC1 | CNc1cscc1CC1(N)COC1 | false | CCC1CCCC1CC1(C)CCC1 | c1cc(CC2COC2)cs1 | 198.291 | 55.3071 | 1.06 | 4 | 2 | 27 | 47.28 |
COC1C(N)CC1C1=CSN=C1C | COC1C(N)CC1c1csnc1C | false | CCC1C(C)CC1C1CCCC1C | c1nscc1C1CCC1 | 198.291 | 52.9814 | 1.28112 | 4 | 1 | 27 | 48.14 |
CCCNC1=CSC(=O)N1CC#C | C#CCn1c(NCCC)csc1=O | false | CCCCC1CCC(C)C1CCC | O=c1[nH]ccs1 | 196.275 | 56.1927 | 1.3649 | 4 | 1 | 25 | 34.03 |
CC(=O)C1=COCCC1S(N)(=O)=O | CC(=O)C1=COCCC1S(N)(=O)=O | true | CC(C)C1CCCCC1C(C)(C)C | C1=COCCC1 | 205.235 | 46.2282 | -0.4633 | 4 | 1 | 24 | 86.46 |
CC(=NO)N1CCS(=O)(=O)CCO1 | CC(=NO)N1CCS(=O)(=O)CCO1 | true | CCC(C)C1CCCC(C)(C)CC1 | O=S1(=O)CCNOCC1 | 208.239 | 46.2073 | -0.544 | 5 | 1 | 25 | 79.2 |
CC1=CS(=O)(=O)NC(=O)C(=C)CC1 | C=C1CCC(C)=CS(=O)(=O)NC1=O | false | CC1CCC(C)C(C)CC(C)(C)C1 | C=C1CCC=CS(=O)(=O)NC1=O | 201.247 | 49.1935 | 0.6862 | 3 | 1 | 24 | 63.24 |
CC1=C(Cl)C=C(OCC#CC#C)S1 | C#CC#CCOc1cc(Cl)c(C)s1 | false | CCCCCCC1CC(C)C(C)C1 | c1ccsc1 | 210.685 | 56.17 | 2.72532 | 2 | 0 | 20 | 9.23 |
COS(=O)(=O)C1OC1(CCN)C#C | C#CC1(CCN)OC1S(=O)(=O)OC | false | CCCC1(CC)CC1C(C)(C)CC | C1CO1 | 205.235 | 46.0372 | -0.9603 | 5 | 1 | 24 | 81.92 |
CS(=O)(=O)N1C=NCC2OC2C=N1 | CS(=O)(=O)N1C=NCC2OC2C=N1 | true | CC(C)(C)C1CCCC2CC2CC1 | C1=NCC2OC2C=NN1 | 203.223 | 47.1948 | -0.9569 | 5 | 0 | 22 | 74.63 |
CN1C=CC(NO)=NC2=C1SN=C2 | CN1C=CC(NO)=Nc2cnsc21 | false | CCC1CCC(C)C2CCCC2C1 | C1=CNc2sncc2N=C1 | 196.235 | 51.6742 | 1.1154 | 6 | 2 | 21 | 60.75 |
CCC1OC2=NSC(C(O)C=O)=C12 | CCC1Oc2nsc(C(O)C=O)c21 | false | CCC(C)C1CCC2CC(CC)C21 | c1snc2c1CO2 | 199.231 | 46.7978 | 1.2189 | 5 | 1 | 22 | 59.42 |
O=C1COC2C(C3CO3)C1S2(=O)=O | O=C1COC2C(C3CO3)C1S2(=O)=O | true | CC1CCC2C(C3CC3)C1C2(C)C | O=C1COC2C(C3CO3)C1S2(=O)=O | 204.203 | 40.6848 | -1.2762 | 5 | 0 | 21 | 72.97 |
CNC1=C(CC=CC)SC(C=O)=C1 | CC=CCc1sc(C=O)cc1NC | false | CCCCC1CC(CC)CC1CC | c1ccsc1 | 195.287 | 57.7712 | 2.7209 | 3 | 1 | 26 | 29.1 |
OC1CC1CC1=NC(=N)N(S1)C=C | C=Cn1sc(CC2CC2O)nc1=N | false | CCC1CC(CC2CC2C)CC1C | N=c1nc(CC2CC2)s[nH]1 | 197.263 | 50.1635 | 0.44787 | 5 | 2 | 24 | 61.9 |
CCC1=C2SC(C=C)=CC2=CN1O | C=Cc1cc2cn(O)c(CC)c2s1 | false | CCC1CC2CC(C)C(CC)C2C1 | c1cc2c[nH]cc2s1 | 193.271 | 56.4685 | 3.1455 | 3 | 1 | 24 | 25.16 |
CC1=COCC2C1OC1=C2SN=C1 | CC1=COCC2c3sncc3OC12 | false | CC1CCCC2C1CC1CCCC12 | C1=CC2Oc3cnsc3C2CO1 | 195.243 | 48.98 | 1.9217 | 4 | 0 | 22 | 31.35 |
O=C1C2C=NOC2OC2=CSC=C12 | O=C1c2cscc2OC2ON=CC12 | false | CC1C2CCCC2CC2CCCC21 | O=C1c2cscc2OC2ON=CC12 | 195.199 | 46.1325 | 1.2815 | 5 | 0 | 18 | 47.89 |
CCC12CC1N(C=CCO2)C(N)=S | CCC12CC1N(C(N)=S)C=CCO2 | false | CCC12CCCCC(C(C)C)C1C2 | C1=CNC2CC2OC1 | 198.291 | 55.1434 | 0.997 | 2 | 1 | 27 | 38.49 |
CC12OC(=C)C(C1O)C(O)S2(=O)=O | C=C1OC2(C)C(O)C1C(O)S2(=O)=O | false | CC1CC2(C)C(C)C1C(C)C2(C)C | C=C1OC2CC1CS2(=O)=O | 206.219 | 43.0534 | -1.0296 | 5 | 2 | 23 | 83.83 |
CCC1=NC2=C(S1)C1NC2C1NC | CCc1nc2c(s1)C1NC2C1NC | false | CCC1CC2C(C1)C1CC2C1CC | c1nc2c(s1)C1CC2N1 | 195.291 | 52.9574 | 0.9925 | 4 | 2 | 26 | 36.95 |
OC1=C(C#N)C2=C(NC3COC23)S1 | N#Cc1c(O)sc2c1C1OCC1N2 | false | CCC1C(C)CC2CC3CCC3C21 | c1cc2c(s1)NC1COC21 | 194.215 | 46.8025 | 1.19078 | 5 | 2 | 19 | 65.28 |
NC1=C(N)C(CCC(O)=O)=C(O)S1 | Nc1sc(O)c(CCC(=O)O)c1N | false | CC(C)CCC1C(C)CC(C)C1C | c1ccsc1 | 202.235 | 50.7654 | 0.6353 | 5 | 4 | 23 | 109.57 |
CC(N=CN)S(=O)(=O)C(=C)CCO | C=C(CCO)S(=O)(=O)C(C)N=CN | false | CCCC(C)C(C)(C)C(C)CCC | 206.267 | 51.904 | -0.3697 | 4 | 2 | 27 | 92.75 | |
CCC(=C)C1OC=CC1S(O)(=O)=O | C=C(CC)C1OC=CC1S(=O)(=O)O | false | CCC(C)C1CCCC1C(C)(C)C | C1=COCC1 | 204.247 | 48.7806 | 1.1215 | 3 | 1 | 25 | 63.6 |
O=CNS(=O)(=O)COC=CC1CN1 | O=CNS(=O)(=O)COC=CC1CN1 | true | CCCC(C)(C)CCCCC1CC1 | C1CN1 | 206.223 | 45.0022 | -1.4782 | 5 | 2 | 23 | 94.41 |
C=CCC1COC2=C(OC1)C=CS2 | C=CCC1COc2ccsc2OC1 | false | CCCC1CCC2CCCC2CC1 | c1cc2c(s1)OCCCO2 | 196.271 | 53.613 | 2.7116 | 3 | 0 | 25 | 18.46 |
CCC(CC)(CO)C1=NC(C)=CS1 | CCC(CC)(CO)c1nc(C)cs1 | false | CCC(CC)(CC)C1CCC(C)C1 | c1cscn1 | 199.319 | 56.1968 | 2.50162 | 3 | 1 | 30 | 33.12 |
CCC(C)N=C1N=CS(=O)(=O)C=N1 | CCC(C)N=C1N=CS(=O)(=O)C=N1 | true | CCC(C)CC1CCC(C)(C)CC1 | N=C1N=CS(=O)(=O)C=N1 | 201.251 | 53.0918 | 0.6259 | 3 | 0 | 24 | 71.22 |
CC1N2C1(C)CCN1CC1S2(=O)=O | CC1N2C1(C)CCN1CC1S2(=O)=O | true | CC1C2C(C)(C)C3CC3CCC12C | O=S1(=O)C2CN2CCC2CN21 | 202.279 | 48.6038 | -0.1756 | 3 | 0 | 27 | 40.16 |
NC1C(=O)OC2=C1N1SC=CC1=C2 | NC1C(=O)Oc2cc3ccsn3c21 | false | CC1CC2CC3CCCC3C2C1C | O=C1Cc2c(cc3ccsn23)O1 | 194.215 | 47.8374 | 0.9196 | 5 | 1 | 19 | 56.73 |
CN=C(N1C=NCC=N1)S(C)(=O)=O | CN=C(N1C=NCC=N1)S(C)(=O)=O | true | CCC(C1CCCCC1)C(C)(C)C | C1=NCC=NN1 | 202.239 | 51.8928 | -0.6535 | 5 | 0 | 23 | 74.46 |
CC1=CC(=O)C2(C)OC(C1)S2(=O)=O | CC1=CC(=O)C2(C)OC(C1)S2(=O)=O | true | CC1CC2CC(C)(C(C)C1)C2(C)C | O=C1C=CCC2OC1S2(=O)=O | 202.231 | 45.5788 | 0.3928 | 4 | 0 | 23 | 60.44 |
CC(OCC1OCS1(=O)=O)=CCO | CC(=CCO)OCC1OCS1(=O)=O | false | CCCC(C)CCC1CCC1(C)C | O=S1(=O)COC1 | 208.235 | 45.4546 | -0.3723 | 5 | 1 | 25 | 72.83 |
ON1C(=N)NC2C1=CC1=C2C=CS1 | N=C1NC2C(=Cc3sccc32)N1O | false | CC1CC2C3CCCC3CC2C1C | N=C1NC2=Cc3sccc3C2N1 | 193.231 | 49.5249 | 1.37287 | 3 | 3 | 20 | 59.35 |
CC(C)C(=O)C12CC1CS(=O)(=O)O2 | CC(C)C(=O)C12CC1CS(=O)(=O)O2 | true | CC(C)C(C)C12CC1CC(C)(C)C2 | O=S1(=O)CC2CC2O1 | 204.247 | 45.5548 | 0.3302 | 4 | 0 | 25 | 60.44 |
O=C1CN=C2N=C3SNC=C3C2O1 | O=C1CN=C2N=C3SNC=C3C2O1 | true | CC1CCC2CC3CCCC3C2C1 | O=C1CN=C2N=C3SNC=C3C2O1 | 195.203 | 48.4267 | -0.1423 | 6 | 1 | 18 | 63.05 |
C=C1C2CC3C4CC2C(N34)S1(=O)=O | C=C1C2CC3C4CC2C(N34)S1(=O)=O | true | CC1C2CC3C4CC2C(C34)C1(C)C | C=C1C2CC3C4CC2C(N34)S1(=O)=O | 197.259 | 47.4768 | 0.3472 | 3 | 0 | 24 | 37.15 |
CC=CC1CN1C1=C(N=NS1)C#C | C#Cc1nnsc1N1CC1C=CC | false | CCCC1CC1C1CCCC1CC | c1nnsc1N1CC1 | 191.259 | 53.792 | 1.2841 | 4 | 0 | 22 | 28.79 |
CCC1NC1C1C2NS(=O)(=O)NC12 | CCC1NC1C1C2NS(=O)(=O)NC21 | false | CCC1CC1C1C2CC(C)(C)CC21 | O=S1(=O)NC2C(N1)C2C1CN1 | 203.267 | 47.2599 | -1.4586 | 3 | 3 | 26 | 80.14 |
CC#CC1=C(Cl)C(O)=C(OC=C)S1 | C=COc1sc(C#CC)c(Cl)c1O | false | CCCC1CC(CCC)C(C)C1C | c1ccsc1 | 214.673 | 54.3708 | 3.0008 | 3 | 1 | 20 | 29.46 |
CN=C1SC2=C(N1C=C)C(Cl)=CO2 | C=Cn1c(=NC)sc2occ(Cl)c21 | false | CCC1CC2CCC(C)C2C1CC | N=c1[nH]c2ccoc2s1 | 214.677 | 54.965 | 2.5802 | 4 | 0 | 20 | 30.43 |
COS(=O)(=O)N1C2CCC2N=C1C | COS(=O)(=O)N1C(C)=NC2CCC21 | false | CCC(C)(C)C1C(C)CC2CCC21 | C1=NC2CCC2N1 | 204.251 | 47.6868 | 0.1426 | 4 | 0 | 25 | 58.97 |
C1OC(C=C1)C1=NC2=C(O1)SN=N2 | C1=CC(c2nc3nnsc3o2)OC1 | false | C1CCC(C2CC3CCCC3C2)C1 | C1=CC(c2nc3nnsc3o2)OC1 | 195.203 | 45.309 | 1.3068 | 6 | 0 | 18 | 61.04 |
CC1CC2NC(CN1C(N)=S)C2O | CC1CC2NC(CN1C(N)=S)C2O | true | CC(C)C1CC2CC(CC1C)C2C | C1CC2CC(CN1)N2 | 201.295 | 54.2889 | -0.9745 | 3 | 3 | 28 | 61.52 |
NC1=C2SC(CC#C)=NN2C(=O)N1 | C#CCc1nn2c(=O)[nH]c(N)c2s1 | false | CCCC1CC2C(C)CC(C)C2C1 | O=c1[nH]cc2scnn12 | 194.219 | 50.6391 | -0.158 | 5 | 2 | 19 | 76.18 |
NS(=O)(=O)C1C2CC=NN2C1C#C | C#CC1C(S(N)(=O)=O)C2CC=NN12 | false | CCC1C2CCCC2C1C(C)(C)C | C1=NN2CCC2C1 | 199.235 | 48.2522 | -1.281 | 4 | 1 | 22 | 75.76 |
CC#CCN=CNC1=NSC=C1C | CC#CCN=CNc1nscc1C | false | CCCCCCCC1CCCC1C | c1cnsc1 | 193.275 | 57.2827 | 1.91502 | 3 | 1 | 24 | 37.28 |
CNC1CC2CC1C1=C2C=C(N)S1 | CNC1CC2CC1c1sc(N)cc12 | false | CCC1CC2CC1C1CC(C)CC21 | c1cc2c(s1)C1CCC2C1 | 194.303 | 56.2951 | 1.8929 | 3 | 2 | 27 | 38.05 |
O=S1(=O)CC=CC2C3CNC1C2O3 | O=S1(=O)CC=CC2C3CNC1C2O3 | true | CC1(C)CCCC2C3CCC1C2C3 | O=S1(=O)CC=CC2C3CNC1C2O3 | 201.247 | 46.8685 | -0.7161 | 4 | 1 | 24 | 55.4 |
CC12COCC1C(CS(C)(=O)=O)O2 | CC12COCC1C(CS(C)(=O)=O)O2 | true | CC(C)(C)CC1CC2(C)CCCC12 | C1OCC2OCC12 | 206.263 | 47.2978 | -0.1651 | 4 | 0 | 27 | 52.6 |
COC(=O)C(=C)N(C(C)=O)C(N)=S | C=C(C(=O)OC)N(C(C)=O)C(N)=S | false | CCC(C)C(C)C(C(C)C)C(C)C | 202.235 | 50.4614 | -0.2348 | 4 | 1 | 23 | 72.63 | |
NS(=O)(=O)ONC(=N)OCCC#C | C#CCCOC(=N)NOS(N)(=O)=O | false | CCCCCC(C)CCC(C)(C)C | 207.211 | 44.4566 | -1.31423 | 5 | 3 | 22 | 114.5 | |
CN1CC2=C(NC(=O)C1)SC=C2C | Cc1csc2c1CN(C)CC(=O)N2 | false | CC1CC(C)CC2C(C)CCC2C1 | O=C1CNCc2ccsc2N1 | 196.275 | 54.0197 | 1.44042 | 3 | 1 | 25 | 32.34 |
CN=CN1CC1C(=O)C1=NC=CS1 | CN=CN1CC1C(=O)c1nccs1 | false | CCCC1CC1C(C)C1CCCC1 | O=C(c1nccs1)C1CN1 | 195.247 | 51.3545 | 0.6681 | 4 | 0 | 22 | 45.33 |
NC(C=C)C(C=C)N1C=CSC1=O | C=CC(N)C(C=C)n1ccsc1=O | false | CCC(C)C(CC)C1CCCC1C | O=c1[nH]ccs1 | 196.275 | 55.9854 | 1.1502 | 4 | 1 | 25 | 48.02 |
CCC(N)C1OC1C1=C(N)SC=C1 | CCC(N)C1OC1c1ccsc1N | false | CCC(C)C1CC1C1CCCC1C | c1cc(C2CO2)cs1 | 198.291 | 54.6118 | 1.5075 | 4 | 2 | 27 | 64.57 |
CC1(N)CC1(C)ON1SN=CC1=O | CC1(N)CC1(C)On1sncc1=O | false | CC1CCCC1CC1(C)CC1(C)C | O=c1cnsn1OC1CC1 | 201.251 | 48.5684 | -0.3868 | 6 | 1 | 24 | 70.14 |
CCCC1(CNS(=O)(=O)CC)CC1 | CCCC1(CNS(=O)(=O)CC)CC1 | true | CCCC1(CCC(C)(C)CC)CC1 | C1CC1 | 205.323 | 54.0385 | 1.506 | 2 | 1 | 32 | 46.17 |
OCC1CCC(=N)N=C2SC=CN12 | N=C1CCC(CO)N2C=CSC2=N1 | false | CCC1CCC(C)CC2CCCC12 | N=C1CCCN2C=CSC2=N1 | 197.263 | 53.8395 | 0.99437 | 4 | 2 | 24 | 59.68 |
OCC12CCC(N1)C2S(=O)(=O)C=O | O=CS(=O)(=O)C1C2CCC1(CO)N2 | false | CCC(C)(C)C1C2CCC1(CC)C2 | C1CC2CC1N2 | 205.235 | 45.4328 | -1.5433 | 5 | 2 | 24 | 83.47 |
CC(O)C1(CC2=NSC=C12)C=NN | CC(O)C1(C=NN)Cc2nscc21 | false | CCCC1(C(C)C)CC2CCCC21 | c1snc2c1CC2 | 197.263 | 51.8562 | 0.2623 | 5 | 2 | 24 | 71.5 |
CC1CN(O)S(=O)(=O)C1C(=N)NO | CC1CN(O)S(=O)(=O)C1C(=N)NO | true | CCC(C)C1C(C)CC(C)C1(C)C | O=S1(=O)CCCN1 | 209.227 | 43.0132 | -1.01823 | 5 | 4 | 24 | 113.72 |
O=S1(=O)NC=NN2C3C4CC(N4)C123 | O=S1(=O)NC=NN2C3C4CC(N4)C321 | false | CC1(C)CCCC2C3C4CC(C4)C231 | O=S1(=O)NC=NN2C3C4CC(N4)C321 | 200.223 | 44.2342 | -2.0127 | 5 | 2 | 21 | 73.57 |
CC1=C2CC(C2=CN1)S(=O)(=O)C=O | Cc1[nH]cc2c1CC2S(=O)(=O)C=O | false | CCC(C)(C)C1CC2C(C)CCC21 | c1[nH]cc2c1CC2 | 199.231 | 47.645 | 0.52532 | 3 | 1 | 22 | 67 |
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