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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(COC=O)S(C)(=O)=O | CC(COC=O)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 166.198 | 36.3218 | -0.4075 | 4 | 0 | 20 | 60.44 | |
CC1CC(C)=NOS1(=O)=O | CC1=NOS(=O)(=O)C(C)C1 | false | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCC=NO1 | 163.198 | 37.1928 | 0.5009 | 4 | 0 | 19 | 55.73 |
CC1NCC1(C)NC(N)=S | CC1NCC1(C)NC(N)=S | true | CC(C)CC1(C)CCC1C | C1CNC1 | 159.258 | 45.7908 | -0.43 | 2 | 3 | 23 | 50.08 |
CC(NC1=NSC=N1)C#C | C#CC(C)Nc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 153.21 | 41.8267 | 0.9717 | 4 | 1 | 17 | 37.81 |
OC(C=C)C1=CC(O)=CS1 | C=CC(O)c1cc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.206 | 41.1406 | 1.6731 | 3 | 2 | 18 | 40.46 |
ClC1=CC=NC2=C1OC=C2 | Clc1ccnc2ccoc12 | false | CC1CCCC2CCCC12 | c1cnc2ccoc2c1 | 153.568 | 39.019 | 2.4812 | 2 | 0 | 14 | 26.03 |
CC=CN1SC(C)=NC1=N | CC=Cn1sc(C)nc1=N | false | CCCC1CC(C)CC1C | N=c1ncs[nH]1 | 155.226 | 41.6997 | 1.22309 | 4 | 1 | 19 | 41.67 |
CC1(CN1)C1=CN=C(N)S1 | CC1(c2cnc(N)s2)CN1 | false | CC1CCC(C2(C)CC2)C1 | c1ncc(C2CN2)s1 | 155.226 | 41.8811 | 0.5437 | 4 | 2 | 19 | 60.85 |
NCC1=NC2=CSN=C2O1 | NCc1nc2csnc2o1 | false | CCC1CC2CCCC2C1 | c1nc2csnc2o1 | 155.182 | 37.5724 | 0.743 | 5 | 1 | 15 | 64.94 |
CC(=C)CN1CCS1(=O)=O | C=C(C)CN1CCS1(=O)=O | false | CC(C)CC1CCC1(C)C | O=S1(=O)CCN1 | 161.226 | 40.1738 | 0.2079 | 2 | 0 | 21 | 37.38 |
CC=NOCC1=NSC=C1 | CC=NOCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 156.21 | 41.069 | 1.6654 | 4 | 0 | 18 | 34.48 |
CC=CC1=CSC(=N)N1O | CC=Cc1csc(=N)n1O | false | CCCC1CCC(C)C1C | N=c1[nH]ccs1 | 156.21 | 40.0562 | 1.29947 | 4 | 2 | 18 | 49.01 |
OC12CNC(C1)S(=O)(=O)C2 | O=S1(=O)CC2(O)CNC1C2 | false | CC12CCC(C1)C(C)(C)C2 | O=S1(=O)CC2CNC1C2 | 163.198 | 35.1443 | -1.5347 | 4 | 2 | 19 | 66.4 |
CC1CC1C1=C(C)C=NS1 | Cc1cnsc1C1CC1C | false | CC1CCCC1C1CC1C | c1cc(C2CC2)sn1 | 153.25 | 43.373 | 2.57492 | 2 | 0 | 21 | 12.89 |
OCC1C2CC(C2)S1(=O)=O | O=S1(=O)C2CC(C2)C1CO | false | CCC1C2CC(C2)C1(C)C | O=S1(=O)CC2CC1C2 | 162.21 | 36.3056 | -0.4457 | 3 | 1 | 20 | 54.37 |
CCC=CNS(=O)(=O)NC | CCC=CNS(=O)(=O)NC | true | CCCCCC(C)(C)CC | 164.23 | 40.5462 | -0.0361 | 2 | 2 | 22 | 58.2 | |
CC=NN1SC=C(Cl)C1=N | CC=Nn1scc(Cl)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 175.644 | 42.7377 | 1.53627 | 4 | 1 | 16 | 41.14 |
CC(=O)C1NC(=S)N2CC12 | CC(=O)C1NC(=S)N2CC12 | true | CC(C)C1CC(C)C2CC12 | S=C1NCC2CN12 | 156.21 | 40.6967 | -0.4837 | 2 | 1 | 18 | 32.11 |
CNCCS(=O)(=O)C=CC | CC=CS(=O)(=O)CCNC | false | CCCCC(C)(C)CCC | 163.242 | 42.5275 | 0.1542 | 3 | 1 | 23 | 46.17 | |
CC1CC(CO1)S(N)(=O)=O | CC1CC(S(N)(=O)=O)CO1 | false | CC1CCC(C(C)(C)C)C1 | C1CCOC1 | 165.214 | 36.9262 | -0.5477 | 3 | 1 | 21 | 69.39 |
O=S1(=O)CCC2=CCNN12 | O=S1(=O)CCC2=CCNN21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2=CCNN21 | 160.198 | 36.3285 | -0.576 | 3 | 1 | 18 | 49.41 |
C=NN1SC(C=O)=CC1=N | C=Nn1sc(C=O)cc1=N | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 155.182 | 38.4982 | 0.30527 | 5 | 1 | 15 | 58.21 |
NN=CC(O)C1=CN=CS1 | NN=CC(O)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 157.198 | 39.7532 | 0.121 | 5 | 2 | 17 | 71.5 |
NC1=CC=C(Cl)C(Cl)=C1N | Nc1ccc(Cl)c(Cl)c1N | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 177.034 | 45.2868 | 2.1578 | 2 | 2 | 16 | 52.04 |
C=C1C=CC2=CC(=O)SN12 | C=c1ccc2cc(=O)sn12 | false | CC1CC2CCC(C)C2C1 | C=c1ccc2cc(=O)sn12 | 151.19 | 42.284 | 0.4902 | 3 | 0 | 15 | 21.48 |
C#CC1=NC2=C(ON=C2)S1 | C#Cc1nc2cnoc2s1 | false | CCC1CC2CCCC2C1 | c1nc2cnoc2s1 | 150.162 | 37.616 | 1.2656 | 4 | 0 | 12 | 38.92 |
NCC1=NSC(CC=C)=N1 | C=CCc1nc(CN)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 155.226 | 41.7014 | 0.7253 | 4 | 1 | 19 | 51.8 |
NCCC1=C(N)C(Cl)=CO1 | NCCc1occ(Cl)c1N | false | CCCC1CCC(C)C1C | c1ccoc1 | 160.604 | 40.8888 | 1.0164 | 3 | 2 | 19 | 65.18 |
CCN1SC2=NNCC2=C1 | CCN1C=C2CNN=C2S1 | false | CCC1CC2CCCC2C1 | C1=C2CNN=C2SN1 | 155.226 | 43.4917 | 0.7707 | 4 | 1 | 19 | 27.63 |
CC#CC1=CSC=C1C=C | C=Cc1cscc1C#CC | false | CCCC1CCCC1CC | c1ccsc1 | 148.23 | 46.962 | 2.7625 | 1 | 0 | 18 | 0 |
NC(=O)C1=C(C=CS1)C#N | N#Cc1ccsc1C(N)=O | false | CCC1CCCC1C(C)C | c1ccsc1 | 152.178 | 37.5519 | 0.71868 | 3 | 1 | 14 | 66.88 |
N=C1SN2CC=COC2=N1 | N=c1nc2n(s1)CC=CO2 | false | CC1CC2CCCCC2C1 | N=c1nc2n(s1)CC=CO2 | 155.182 | 35.7267 | 0.33017 | 5 | 1 | 15 | 50.9 |
CC1=CC2=CSC(C)=C2C1 | CC1=Cc2csc(C)c2C1 | false | CC1CC2CCC(C)C2C1 | C1=Cc2cscc2C1 | 150.246 | 46.411 | 3.01592 | 1 | 0 | 20 | 0 |
CC1CC2=C(Cl)C=CN2N1 | CC1Cc2c(Cl)ccn2N1 | false | CC1CC2CCC(C)C2C1 | c1cc2n(c1)NCC2 | 156.616 | 41.9687 | 1.6296 | 2 | 1 | 19 | 16.96 |
CC(O)=CC1=CC(Cl)=CO1 | CC(O)=Cc1cc(Cl)co1 | false | CC(C)CC1CCC(C)C1 | c1ccoc1 | 158.584 | 39.9978 | 2.8518 | 2 | 1 | 17 | 33.37 |
CC(=NN1CC1)S(O)(=O)=O | CC(=NN1CC1)S(=O)(=O)O | false | CC(CC1CC1)C(C)(C)C | C1CN1 | 164.186 | 36.2306 | -0.4768 | 4 | 1 | 18 | 69.74 |
CC(=O)C1=C(SN=N1)C#C | C#Cc1snnc1C(C)=O | false | CCC1CCCC1C(C)C | c1csnn1 | 152.178 | 37.8485 | 0.722 | 4 | 0 | 14 | 42.85 |
CC(C)(CO)NC(=S)NN | CC(C)(CO)NC(=S)NN | true | CCC(C)CC(C)(C)CC | 163.246 | 44.2216 | -0.9049 | 3 | 4 | 23 | 70.31 | |
N=C1C=NSN1CCC#N | N#CCCn1sncc1=N | false | CCCCC1CCCC1C | N=c1cns[nH]1 | 154.198 | 36.1887 | 0.33775 | 5 | 1 | 16 | 65.46 |
CC1NC(=S)NC1C=NO | CC1NC(=S)NC1C=NO | true | CCCC1CC(C)CC1C | S=C1NCCN1 | 159.214 | 42.3979 | -0.3188 | 3 | 3 | 19 | 56.65 |
CC(C1CC1)S(=O)(=O)CO | CC(C1CC1)S(=O)(=O)CO | true | CCC(C)(C)C(C)C1CC1 | C1CC1 | 164.226 | 38.1916 | 0.1495 | 3 | 1 | 22 | 54.37 |
CS(=O)(=O)C1=NC(=N)N=C1 | CS(=O)(=O)C1=NC(=N)N=C1 | true | CC1CCC(C(C)(C)C)C1 | N=C1N=CC=N1 | 159.17 | 38.4975 | -0.55133 | 3 | 1 | 15 | 82.71 |
CC1C2(CN2)CNS1(=O)=O | CC1C2(CN2)CNS1(=O)=O | true | CC1C(C)(C)CCC12CC2 | O=S1(=O)CC2(CN2)CN1 | 162.214 | 37.1182 | -1.3501 | 3 | 2 | 20 | 68.11 |
OC1CCN2C(=O)SC=C12 | O=c1scc2n1CCC2O | false | CC1CCC2C(C)CCC12 | O=c1scc2n1CCC2 | 157.194 | 38.1558 | 0.3469 | 4 | 1 | 17 | 42.23 |
CNN1CC(NC1=S)=CC | CC=C1CN(NC)C(=S)N1 | false | CCC1CC(C)C(CC)C1 | C=C1CNC(=S)N1 | 157.242 | 45.2564 | 0.2147 | 2 | 2 | 21 | 27.3 |
CC1CC2=CSC(C)=C2N1 | Cc1scc2c1NC(C)C2 | false | CC1CC2CCC(C)C2C1 | c1scc2c1CCN2 | 153.25 | 45.8447 | 2.41302 | 2 | 1 | 21 | 12.03 |
OCC1=CS(=O)(=O)CCN1 | O=S1(=O)C=C(CO)NCC1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CNCC1 | 163.198 | 36.9583 | -1.1619 | 4 | 2 | 19 | 66.4 |
O=S1(=O)C=CC2C=CCN12 | O=S1(=O)C=CC2C=CCN21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=CC2C=CCN21 | 157.194 | 37.6938 | 0.0839 | 2 | 0 | 17 | 37.38 |
CCS(=O)(=O)C1=COCO1 | CCS(=O)(=O)C1=COCO1 | true | CCC(C)(C)C1CCCC1 | C1=COCO1 | 164.182 | 34.5808 | 0.2243 | 4 | 0 | 18 | 52.6 |
C=COCCC1=CSC=N1 | C=COCCc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.222 | 41.967 | 1.8457 | 3 | 0 | 19 | 22.12 |
OS(=O)(=O)C1C2CC1OC2 | O=S(=O)(O)C1C2COC1C2 | false | CC(C)(C)C1C2CCC1C2 | C1OC2CC1C2 | 164.182 | 33.1836 | -0.3385 | 3 | 1 | 18 | 63.6 |
ON=C1C(=C)CCS1(=O)=O | C=C1CCS(=O)(=O)C1=NO | false | CCC1C(C)CCC1(C)C | C=C1CCS(=O)(=O)C1=N | 161.182 | 36.7653 | 0.1488 | 4 | 1 | 17 | 66.73 |
OC1C2CC2C2=C1N=CS2 | OC1c2ncsc2C2CC12 | false | CC1C2CCCC2C2CC12 | c1nc2c(s1)C1CC1C2 | 153.206 | 37.9218 | 1.2936 | 3 | 1 | 17 | 33.12 |
OC(=O)S(=O)(=O)C(=C)C=C | C=CC(=C)S(=O)(=O)C(=O)O | false | CCC(C)C(C)(C)C(C)C | 162.166 | 36.2816 | 0.7789 | 3 | 1 | 16 | 71.44 | |
CN1C(C#C)C2CN2C1=S | C#CC1C2CN2C(=S)N1C | false | CCC1C(C)C(C)C2CC12 | S=C1NCC2CN12 | 152.222 | 43.476 | -0.0973 | 1 | 0 | 18 | 6.25 |
CC1=CS(=O)(=O)N2CC2C1 | CC1=CS(=O)(=O)N2CC2C1 | true | CC1CC2CC2C(C)(C)C1 | O=S1(=O)C=CCC2CN21 | 159.21 | 37.7878 | 0.3079 | 2 | 0 | 19 | 37.15 |
COCC1=NSC=C1C=C | C=Cc1csnc1COC | false | CCCC1CCCC1CC | c1cnsc1 | 155.222 | 42.918 | 1.9325 | 3 | 0 | 19 | 22.12 |
COC1C2NNC(=S)NC12 | COC1C2NNC(=S)NC21 | false | CCC1C2CCC(C)CC12 | S=C1NNC2CC2N1 | 159.214 | 40.3781 | -1.2655 | 3 | 3 | 19 | 45.32 |
CN1C=C2NC=C(Cl)C2=C1 | Cn1cc2[nH]cc(Cl)c2c1 | false | CC1CC2CCC(C)C2C1 | c1cc2c[nH]cc2[nH]1 | 154.6 | 42.2797 | 2.1598 | 1 | 1 | 17 | 20.72 |
NCCCN1CCNC1=S | NCCCN1CCNC1=S | true | CCCCC1CCCC1C | S=C1NCCN1 | 159.258 | 45.8451 | -0.4747 | 2 | 2 | 23 | 41.29 |
NCC(=O)NC1=NSC=C1 | NCC(=O)Nc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.198 | 39.7981 | 0.0403 | 4 | 2 | 17 | 68.01 |
OS(=O)(=O)C1=CCC=CC1 | O=S(=O)(O)C1=CCC=CC1 | false | CC(C)(C)C1CCCCC1 | C1=CCC=CC1 | 160.194 | 38.0056 | 1.1081 | 2 | 1 | 18 | 54.37 |
C=C1OC=CC=NS1(=O)=O | C=C1OC=CC=NS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1OC=CC=NS1(=O)=O | 159.166 | 36.7768 | 0.4021 | 3 | 0 | 15 | 55.73 |
CCN=C1C=NSN1CC | CCN=c1cnsn1CC | false | CCCC1CCCC1CC | N=c1cns[nH]1 | 157.242 | 41.882 | 0.8851 | 4 | 0 | 21 | 30.18 |
OCC1C2CCS(=O)(=O)C12 | O=S1(=O)CCC2C(CO)C21 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)CCC2CC21 | 162.21 | 36.2576 | -0.5882 | 3 | 1 | 20 | 54.37 |
O=S1(=O)OC=CCC11CN1 | O=S1(=O)OC=CCC12CN2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)OC=CCC12CN2 | 161.182 | 34.4955 | -0.4503 | 4 | 1 | 17 | 65.31 |
CC=CC1NC2=CSN=C12 | CC=CC1Nc2csnc21 | false | CCCC1CC2CCCC12 | c1snc2c1NC2 | 152.222 | 43.2917 | 2.1858 | 3 | 1 | 18 | 24.92 |
O=S1(=O)CC2CC3C(N2)C13 | O=S1(=O)CC2CC3C(N2)C31 | false | CC1(C)CC2CC3C(C2)C31 | O=S1(=O)CC2CC3C(N2)C31 | 159.21 | 36.3935 | -0.8563 | 3 | 1 | 19 | 46.17 |
CC1(CC1)NS(=O)(=O)NN | CC1(NS(=O)(=O)NN)CC1 | false | CCC(C)(C)CC1(C)CC1 | C1CC1 | 165.218 | 37.0176 | -1.1634 | 3 | 3 | 21 | 84.22 |
ON=CC1=CS(=O)(=O)C=N1 | O=S1(=O)C=NC(C=NO)=C1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CN=C1 | 160.154 | 35.7733 | -0.2555 | 5 | 1 | 14 | 79.09 |
ONS(=O)(=O)N1CC1C=C | C=CC1CN1S(=O)(=O)NO | false | CCC1CC1C(C)(C)CC | C1CN1 | 164.186 | 34.533 | -0.9198 | 3 | 2 | 18 | 69.41 |
CCC(CC=O)S(O)(=O)=O | CCC(CC=O)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 166.198 | 36.3086 | 0.2418 | 3 | 1 | 20 | 71.44 | |
CC1=CC(=CS1)C(=C)C#N | C=C(C#N)c1csc(C)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 149.218 | 43.703 | 2.5933 | 2 | 0 | 17 | 23.79 |
CCN(C=CC)C(=S)NC | CC=CN(CC)C(=S)NC | false | CCCC(CC)C(C)CC | 158.27 | 48.8517 | 1.3462 | 1 | 1 | 24 | 15.27 | |
CC(=O)CN1SC=NC1=N | CC(=O)Cn1scnc1=N | false | CC(C)CC1CCCC1C | N=c1ncs[nH]1 | 157.198 | 36.6397 | 0.01307 | 5 | 1 | 17 | 58.74 |
CON1C(C)C(=C)NC1=S | C=C1NC(=S)N(OC)C1C | false | CCC1C(C)CC(C)C1C | C=C1CNC(=S)N1 | 158.226 | 43.1837 | 0.6401 | 2 | 1 | 20 | 24.5 |
NC1=NC=NC(CO)=C1Cl | Nc1ncnc(CO)c1Cl | false | CCC1CCCC(C)C1C | c1cncnc1 | 159.576 | 37.3772 | 0.2045 | 4 | 2 | 16 | 72.03 |
C1CCC(C1)C1=NSC=N1 | c1nc(C2CCCC2)ns1 | false | C1CCC(C2CCCC2)C1 | c1nc(C2CCCC2)ns1 | 154.238 | 41.118 | 2.1957 | 3 | 0 | 20 | 25.78 |
CCCC1=CC(Cl)=C(C)N1 | CCCc1cc(Cl)c(C)[nH]1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 157.644 | 44.5347 | 2.92902 | 0 | 1 | 22 | 15.79 |
CC(=CNS(N)(=O)=O)C#C | C#CC(C)=CNS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 160.198 | 38.8329 | -0.6835 | 2 | 2 | 18 | 72.19 | |
NC(=S)N1C(C=C)C1C=O | C=CC1C(C=O)N1C(N)=S | false | CCC1C(CC)C1C(C)C | C1CN1 | 156.21 | 42.4614 | -0.3323 | 2 | 1 | 18 | 46.1 |
CN1C2CN(N)S(=O)(=O)C12 | CN1C2CN(N)S(=O)(=O)C21 | false | CC1C2CC(C)C(C)(C)C12 | O=S1(=O)NCC2NC21 | 163.202 | 35.1522 | -1.8544 | 4 | 1 | 19 | 66.41 |
CC#CC1=NSC(O)=C1C | CC#Cc1nsc(O)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 153.206 | 41.0678 | 1.52852 | 3 | 1 | 17 | 33.12 |
CS(=O)(=O)C=CCC1CC1 | CS(=O)(=O)C=CCC1CC1 | true | CC(C)(C)CCCC1CC1 | C1CC1 | 160.238 | 41.3248 | 1.3448 | 2 | 0 | 22 | 34.14 |
CC#CCC#CS(O)(=O)=O | CC#CCC#CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 158.178 | 37.3916 | 0.2485 | 2 | 1 | 16 | 54.37 | |
CCC1=C(OC=C1Cl)C=C | C=Cc1occ(Cl)c1CC | false | CCC1CCC(C)C1CC | c1ccoc1 | 156.612 | 43.187 | 3.1384 | 1 | 0 | 19 | 13.14 |
CC=NOC1=NNC=C1Cl | CC=NOc1n[nH]cc1Cl | false | CCCCC1CCCC1C | c1cn[nH]c1 | 159.576 | 38.3917 | 1.4476 | 3 | 1 | 16 | 50.27 |
CNC(=S)NCCC(C)=C | C=C(C)CCNC(=S)NC | false | CCC(C)CCCC(C)C | 158.27 | 49.0914 | 1.0465 | 1 | 2 | 24 | 24.06 | |
C1OC2=C(CC=C1)N=CS2 | C1=CCc2ncsc2OC1 | false | C1CCC2CCCC2CC1 | C1=CCc2ncsc2OC1 | 153.206 | 40.453 | 1.6342 | 3 | 0 | 17 | 22.12 |
O=S1(=O)C2C3CCC1CN23 | O=S1(=O)C2CCC3C1N3C2 | false | CC1(C)C2CCC3C(C2)C31 | O=S1(=O)C2CCC3C1N3C2 | 159.21 | 36.2238 | -0.4125 | 3 | 0 | 19 | 37.15 |
CC1=C2C=NN(O)C2=CS1 | Cc1scc2c1cnn2O | false | CC1CCC2C(C)CCC12 | c1n[nH]c2cscc12 | 154.194 | 39.5315 | 1.64352 | 4 | 1 | 16 | 38.05 |
CS(=O)(=O)CC1NCC1=O | CS(=O)(=O)CC1NCC1=O | true | CC1CCC1CC(C)(C)C | O=C1CNC1 | 163.198 | 36.5085 | -1.4281 | 4 | 1 | 19 | 63.24 |
CCN1SN=C(C)C1=NC | CCn1snc(C)c1=NC | false | CCC1CCC(C)C1CC | N=c1cns[nH]1 | 157.242 | 42.002 | 0.80342 | 4 | 0 | 21 | 30.18 |
ON1CC2CC(N2)S1(=O)=O | O=S1(=O)C2CC(CN1O)N2 | false | CC1CC2CC(C2)C1(C)C | O=S1(=O)NCC2CC1N2 | 164.186 | 32.741 | -1.291 | 4 | 2 | 18 | 69.64 |
CNC1=CC=C(Cl)C(C)=N1 | CNc1ccc(Cl)c(C)n1 | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 156.616 | 43.5307 | 2.08512 | 2 | 1 | 19 | 24.92 |
NNS(=O)(=O)CNCC=C | C=CCNCS(=O)(=O)NN | false | CCCCCC(C)(C)CC | 165.218 | 39.3096 | -1.4874 | 4 | 3 | 21 | 84.22 | |
C1OCC2=NSC=C2C=C1 | C1=Cc2csnc2COC1 | false | C1CCC2CCCC2CC1 | C1=Cc2csnc2COC1 | 153.206 | 40.804 | 1.6865 | 3 | 0 | 17 | 22.12 |
COC1=NC(=CS1)[N+]([O-])=O | COc1nc([N+](=O)[O-])cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 160.154 | 35.3204 | 1.0599 | 5 | 0 | 14 | 65.26 |
NN1C=CC=C1S(O)(=O)=O | Nn1cccc1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | c1cc[nH]c1 | 162.17 | 34.397 | -0.5514 | 4 | 2 | 16 | 85.32 |
C=CC1OCCCS1(=O)=O | C=CC1OCCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCOC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
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