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(=C)CC1=C(N)SC=N1 | C=C(C)Cc1ncsc1N | false | CC(C)CC1CCCC1C | c1cscn1 | 154.238 | 45.0444 | 1.8439 | 3 | 1 | 20 | 38.91 |
NC(=N)C(=C)C1=NSC=C1 | C=C(C(=N)N)c1ccsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 153.21 | 43.0621 | 1.09227 | 3 | 2 | 17 | 62.76 |
C=C1C=COC=CS1(=O)=O | C=C1C=COC=CS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1C=COC=CS1(=O)=O | 158.178 | 37.4248 | 0.93 | 3 | 0 | 16 | 43.37 |
COC1CCC1S(C)(=O)=O | COC1CCC1S(C)(=O)=O | true | CCC1CCC1C(C)(C)C | C1CCC1 | 164.226 | 38.6628 | 0.2084 | 3 | 0 | 22 | 43.37 |
CNC1=C2C=NOC2=NS1 | CNc1snc2oncc12 | false | CCC1CCC2CCCC12 | c1noc2nscc12 | 155.182 | 39.2277 | 1.326 | 5 | 1 | 15 | 50.95 |
NC(=S)N1CCC=CC=C1 | NC(=S)N1C=CC=CCC1 | false | CC(C)C1CCCCCC1 | C1=CCCNC=C1 | 154.238 | 46.3884 | 1.0056 | 1 | 1 | 20 | 29.26 |
N=CNC(=S)NC=CC=O | N=CNC(=S)NC=CC=O | true | CCCCCC(C)CCC | 157.198 | 42.8571 | -0.22983 | 3 | 3 | 17 | 64.98 | |
ClC1=CC=C(N=C1)C1CN1 | Clc1ccc(C2CN2)nc1 | false | CC1CCC(C2CC2)CC1 | c1ccc(C2CN2)nc1 | 154.6 | 39.9907 | 1.3793 | 2 | 1 | 17 | 34.83 |
OS(=O)(=O)C=CC(=O)C=C | C=CC(=O)C=CS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 162.166 | 35.8926 | 0.143 | 3 | 1 | 16 | 71.44 | |
CN1C(=N)CC(=O)NC1=S | CN1C(=N)CC(=O)NC1=S | true | CC1CC(C)C(C)C(C)C1 | N=C1CC(=O)NC(=S)N1 | 157.198 | 40.8474 | -0.29973 | 3 | 2 | 17 | 56.19 |
CC1C(C=C)N1NC(N)=S | C=CC1C(C)N1NC(N)=S | false | CCC1C(C)C1CC(C)C | C1CN1 | 157.242 | 45.2071 | -0.0067 | 2 | 2 | 21 | 41.06 |
NC(=S)NC12CC(C1)CC2 | NC(=S)NC12CCC(C1)C2 | false | CC(C)CC12CCC(C1)C2 | C1CC2CC1C2 | 156.254 | 44.6101 | 0.7622 | 1 | 2 | 22 | 38.05 |
ClC1=CN(C=CC=O)N=C1 | O=CC=Cn1cc(Cl)cn1 | false | CCCCC1CCC(C)C1 | c1cn[nH]c1 | 156.572 | 38.631 | 1.2061 | 3 | 0 | 15 | 34.89 |
CC(C)=C(CO)S(O)(=O)=O | CC(C)=C(CO)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 166.198 | 37.0084 | 0.1604 | 3 | 2 | 20 | 74.6 | |
NCC1=CC(O)=C(CN)S1 | NCc1cc(O)c(CN)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 158.226 | 41.7666 | 0.3711 | 4 | 3 | 20 | 72.27 |
COC1C(C)(C)CS1(=O)=O | COC1C(C)(C)CS1(=O)=O | true | CCC1C(C)(C)CC1(C)C | O=S1(=O)CCC1 | 164.226 | 38.3648 | 0.4135 | 3 | 0 | 22 | 43.37 |
CCNN1C2CC2NC1=S | CCNN1C(=S)NC2CC21 | false | CCCC1C(C)CC2CC21 | S=C1NC2CC2N1 | 157.242 | 43.4424 | -0.1581 | 2 | 2 | 21 | 27.3 |
OC1CCC(C=C)S1(=O)=O | C=CC1CCC(O)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CCCC1 | 162.21 | 38.1456 | 0.068 | 3 | 1 | 20 | 54.37 |
CS(=O)(=O)C=CCOC=O | CS(=O)(=O)C=CCOC=O | true | CCCCCCC(C)(C)C | 164.182 | 35.9998 | -0.2823 | 4 | 0 | 18 | 60.44 | |
N=CN1NCC=CS1(=O)=O | N=CN1NCC=CS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=CCNN1 | 161.186 | 36.6852 | -0.74283 | 4 | 2 | 17 | 73.26 |
COC1=C(SN=C1)C(C)=O | COc1cnsc1C(C)=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 157.194 | 38.6705 | 1.3543 | 4 | 0 | 17 | 39.19 |
CC(C#C)C1=CC(=O)NS1 | C#CC(C)c1cc(=O)[nH]s1 | false | CCC(C)C1CCC(C)C1 | O=c1ccs[nH]1 | 153.206 | 42.1877 | 1.1731 | 2 | 1 | 17 | 32.86 |
O=S1(=O)COC11CNN=C1 | O=S1(=O)COC12C=NNC2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)COC12C=NNC2 | 162.17 | 34.0975 | -1.3258 | 5 | 1 | 16 | 67.76 |
OCC1=NC2=C(S1)C=CO2 | OCc1nc2occc2s1 | false | CCC1CC2CCCC2C1 | c1cc2scnc2o1 | 155.178 | 37.8088 | 1.3816 | 4 | 1 | 15 | 46.26 |
CC1CC=C(C1)S(C)(=O)=O | CC1CC=C(S(C)(=O)=O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1=CCCC1 | 160.238 | 41.3248 | 1.3448 | 2 | 0 | 22 | 34.14 |
CC#CC1=CSC(CN)=N1 | CC#Cc1csc(CN)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 152.222 | 42.5574 | 0.9732 | 3 | 1 | 18 | 38.91 |
NCCOCC1=CSC=N1 | NCCOCc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 158.226 | 40.8244 | 0.6184 | 4 | 1 | 20 | 48.14 |
CC1=C(SC(=C1)C#C)C=O | C#Cc1cc(C)c(C=O)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 150.202 | 42.3785 | 1.85032 | 2 | 0 | 16 | 17.07 |
CC=C1CCCS(=O)(=O)C1 | CC=C1CCCS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | C=C1CCCS(=O)(=O)C1 | 160.238 | 41.6448 | 1.1413 | 2 | 0 | 22 | 34.14 |
CCC1=C(SN=C1)C1CC1 | CCc1cnsc1C1CC1 | false | CCC1CCCC1C1CC1 | c1cc(C2CC2)sn1 | 153.25 | 43.467 | 2.5829 | 2 | 0 | 21 | 12.89 |
CC1=CN=CN1S(C)(=O)=O | Cc1cncn1S(C)(=O)=O | false | CC1CCCC1C(C)(C)C | c1c[nH]cn1 | 160.198 | 37.2058 | -0.00078 | 4 | 0 | 18 | 51.96 |
COC(=C)C1=NN=C(N)S1 | C=C(OC)c1nnc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 157.198 | 40.3644 | 0.7374 | 5 | 1 | 17 | 61.03 |
ON=CC1=NC=NC=C1Cl | ON=Cc1ncncc1Cl | false | CCCC1CCCCC1C | c1cncnc1 | 157.56 | 36.4225 | 0.9381 | 4 | 1 | 14 | 58.37 |
CCC12CC1N(C)C(=S)N2 | CCC12CC1N(C)C(=S)N2 | true | CCC12CC(C)C(C)C1C2 | S=C1NC2CC2N1 | 156.254 | 44.9237 | 0.7274 | 1 | 1 | 22 | 15.27 |
CC(N)(C#C)C1=CN=NS1 | C#CC(C)(N)c1cnns1 | false | CCC(C)(C)C1CCCC1 | c1csnn1 | 153.21 | 40.2814 | 0.3452 | 4 | 1 | 17 | 51.8 |
CN(C)C=CS(=O)(=O)NN | CN(C)C=CS(=O)(=O)NN | true | CCC(C)(C)CCC(C)C | 165.218 | 39.0699 | -1.1877 | 4 | 2 | 21 | 75.43 | |
CN1N=C(C)C2=NSC=C12 | Cc1nn(C)c2csnc12 | false | CC1CC(C)C2CCCC12 | c1n[nH]c2csnc12 | 153.21 | 41.123 | 1.33822 | 4 | 0 | 17 | 30.71 |
NNC(=S)NC=CCC=C | C=CCC=CNC(=S)NN | false | CCCCCCC(C)CC | 157.242 | 47.0108 | 0.414 | 2 | 3 | 21 | 50.08 | |
NC1CC(C1)N(O)C(N)=S | NC(=S)N(O)C1CC(N)C1 | false | CC1CC(C(C)C(C)C)C1 | C1CCC1 | 161.23 | 41.4083 | -0.5891 | 3 | 3 | 21 | 75.51 |
C=CC1=CC2=C(S1)C=NO2 | C=Cc1cc2oncc2s1 | false | CCC1CC2CCCC2C1 | c1cc2oncc2s1 | 151.19 | 41.977 | 2.5323 | 3 | 0 | 15 | 26.03 |
COC1=CNS(=O)(=O)C1=N | COC1=CNS(=O)(=O)C1=N | true | CCC1CCC(C)(C)C1C | N=C1C=CNS1(=O)=O | 162.17 | 34.8742 | -0.61553 | 4 | 2 | 16 | 79.25 |
OC1COCC2=C1N=CS2 | OC1COCc2scnc21 | false | CC1CCCC2CCCC12 | c1nc2c(s1)COCC2 | 157.194 | 36.7298 | 0.7067 | 4 | 1 | 17 | 42.35 |
CC(C=C)C1=NC=C(N)S1 | C=CC(C)c1ncc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 154.238 | 45.1384 | 2.0148 | 3 | 1 | 20 | 38.91 |
CC1=CN2C(CS2(=O)=O)C1 | CC1=CN2C(C1)CS2(=O)=O | false | CC1CC2CC(C)(C)C2C1 | O=S1(=O)CC2CC=CN21 | 159.21 | 37.7878 | 0.3079 | 2 | 0 | 19 | 37.38 |
NNC=NC1=CC(Cl)=CS1 | NNC=Nc1cc(Cl)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 175.644 | 44.8041 | 1.5246 | 3 | 2 | 16 | 50.41 |
CC1(OC1S(O)(=O)=O)C#C | C#CC1(C)OC1S(=O)(=O)O | false | CCC1(C)CC1C(C)(C)C | C1CO1 | 162.166 | 33.6596 | -0.3776 | 3 | 1 | 16 | 66.9 |
NC1C(=C)OC2=C1SN=C2 | C=C1Oc2cnsc2C1N | false | CC1CC2CCCC2C1C | C=C1Cc2sncc2O1 | 154.194 | 38.8104 | 1.049 | 4 | 1 | 16 | 48.14 |
CC1CCC2NC1S2(=O)=O | CC1CCC2NC1S2(=O)=O | true | CC1CCC2CC1C2(C)C | O=S1(=O)C2CCCC1N2 | 161.226 | 38.0295 | 0.0865 | 3 | 1 | 21 | 46.17 |
CC1=CCCOS(=O)(=O)C1 | CC1=CCCOS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CC=CCCO1 | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
NC1=NSN=C1CCC=O | Nc1nsnc1CCC=O | false | CCCCC1CCCC1C | c1cnsn1 | 157.198 | 38.7064 | 0.2518 | 5 | 1 | 17 | 68.87 |
NC1CCS(=O)(=O)NN=C1 | NC1C=NNS(=O)(=O)CC1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)CCCC=NN1 | 163.202 | 38.0069 | -1.3774 | 4 | 2 | 19 | 84.55 |
CC1=C(Cl)C2=C(N1)OC=N2 | Cc1[nH]c2ocnc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2ncoc2[nH]1 | 156.572 | 38.1067 | 2.11772 | 2 | 1 | 15 | 41.82 |
OC1CON2C=CC(Cl)=C12 | OC1COn2ccc(Cl)c21 | false | CC1CCC2CCC(C)C12 | c1cc2n(c1)OCC2 | 159.572 | 35.8488 | 0.6171 | 3 | 1 | 16 | 34.39 |
CC1=NSC2=C1OC=CC2 | Cc1nsc2c1OC=CC2 | false | CC1CCC2CCCCC12 | C1=COc2cnsc2C1 | 153.206 | 40.323 | 1.90012 | 3 | 0 | 17 | 22.12 |
CCC1=C(N=NS1)C1CC1 | CCc1snnc1C1CC1 | false | CCC1CCCC1C1CC1 | c1snnc1C1CC1 | 154.238 | 41.262 | 1.9779 | 3 | 0 | 20 | 25.78 |
CC(C)(C)CC1=NSN=C1 | CC(C)(C)Cc1cnsn1 | false | CC(C)(C)CC1CCCC1 | c1cnsn1 | 156.254 | 43.068 | 2.1267 | 3 | 0 | 22 | 25.78 |
CC(=C)N1SC=C(Cl)C1=O | C=C(C)n1scc(Cl)c1=O | false | CC(C)C1CCC(C)C1C | O=c1ccs[nH]1 | 175.64 | 44.593 | 2.0538 | 3 | 0 | 16 | 22 |
NC1=NSC(CCC=O)=C1 | Nc1cc(CCC=O)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 156.21 | 40.9114 | 0.8568 | 4 | 1 | 18 | 55.98 |
N=CN=C1C=CSN1C=O | N=CN=c1ccsn1C=O | false | CCCC1CCCC1CC | N=c1ccs[nH]1 | 155.182 | 38.8042 | 0.09567 | 4 | 1 | 15 | 58.21 |
CC1N(C)C(C=O)S1(=O)=O | CC1N(C)C(C=O)S1(=O)=O | true | CCC1C(C)C(C)C1(C)C | O=S1(=O)CNC1 | 163.198 | 35.9968 | -0.7824 | 4 | 0 | 19 | 54.45 |
CC12NC1S(=O)(=O)N1CC21 | CC12NC1S(=O)(=O)N1CC12 | false | CC1(C)C2CC2C2(C)CC12 | O=S1(=O)C2NC2C2CN21 | 160.198 | 34.7425 | -1.298 | 3 | 1 | 18 | 59.09 |
O=S1(=O)CC2OCCOC12 | O=S1(=O)CC2OCCOC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2OCCOC21 | 164.182 | 33.2668 | -0.8437 | 4 | 0 | 18 | 52.6 |
S=C1NCC=CC(N1)C#C | C#CC1C=CCNC(=S)N1 | false | CCC1CCCCC(C)C1 | S=C1NCC=CCN1 | 152.222 | 45.4974 | 0.0221 | 1 | 2 | 18 | 24.06 |
CN=CNN1C=CSC1=O | CN=CNn1ccsc1=O | false | CCCCC1CCCC1C | O=c1[nH]ccs1 | 157.198 | 42.3557 | 0.1114 | 4 | 1 | 17 | 46.39 |
OC1CC2C1NCS2(=O)=O | O=S1(=O)CNC2C(O)CC21 | false | CC1CC2C1CCC2(C)C | O=S1(=O)CNC2CCC21 | 163.198 | 35.1223 | -1.5363 | 4 | 2 | 19 | 66.4 |
O=S1(=O)CC2ON=CCC12 | O=S1(=O)CC2ON=CCC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2ON=CCC21 | 161.182 | 35.5568 | -0.4419 | 4 | 0 | 17 | 55.73 |
CN1NC(CS1(=O)=O)C#N | CN1NC(C#N)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCNN1 | 161.186 | 34.0865 | -1.34162 | 4 | 1 | 17 | 73.2 |
NCC(N)C1=CSC=C1N | NCC(N)c1cscc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.242 | 44.7142 | 0.2888 | 4 | 3 | 21 | 78.06 |
CC1C2C(C)N1CS2(=O)=O | CC1C2C(C)N1CS2(=O)=O | true | CC1C2CC(C)(C)C1C2C | O=S1(=O)CN2CC1C2 | 161.226 | 38.3378 | -0.1665 | 3 | 0 | 21 | 37.38 |
OCC1=CSC(OC=C)=C1 | C=COc1cc(CO)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.206 | 41.0668 | 1.7627 | 3 | 1 | 18 | 29.46 |
NC(=O)C1=C(N)NC=C1Cl | NC(=O)c1c(Cl)c[nH]c1N | false | CC(C)C1C(C)CCC1C | c1cc[nH]c1 | 159.576 | 38.733 | 0.3492 | 2 | 3 | 16 | 84.9 |
CC1CC2CC(C1)S2(=O)=O | CC1CC2CC(C1)S2(=O)=O | true | CC1CC2CC(C1)C2(C)C | O=S1(=O)C2CCCC1C2 | 160.238 | 39.5108 | 0.972 | 2 | 0 | 22 | 34.14 |
CNC1=CSC(C#N)=C1Cl | CNc1csc(C#N)c1Cl | false | CCC1CCC(CC)C1C | c1ccsc1 | 172.64 | 43.5907 | 2.31488 | 3 | 1 | 15 | 35.82 |
NCC#CC1=NSC=C1N | NCC#Cc1nscc1N | false | CCCCC1CCCC1C | c1cnsc1 | 153.21 | 42.4588 | 0.0355 | 4 | 2 | 17 | 64.93 |
CN(CC#N)CS(N)(=O)=O | CN(CC#N)CS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 163.202 | 36.2172 | -1.31222 | 4 | 1 | 19 | 87.19 | |
CCC1=NC(COC)=CS1 | CCc1nc(COC)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.238 | 42.205 | 1.8519 | 3 | 0 | 21 | 22.12 |
ClC1=C2COC=NN2C=C1 | Clc1ccn2c1COC=N2 | false | CC1CCC2CCCCC12 | C1=Nn2cccc2CO1 | 156.572 | 38.121 | 1.4631 | 3 | 0 | 15 | 26.52 |
CC1ON(C=C1C)C(N)=S | CC1=CN(C(N)=S)OC1C | false | CC(C)C1CC(C)C(C)C1 | C1=CNOC1 | 158.226 | 42.9284 | 0.7695 | 2 | 1 | 20 | 38.49 |
CNCC1=C(O)C(N)=NS1 | CNCc1snc(N)c1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 159.214 | 40.9549 | 0.1503 | 5 | 3 | 19 | 71.17 |
N#CC1=COC2=C1C=CS2 | N#Cc1coc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2ccsc2o1 | 149.174 | 38.806 | 2.36598 | 3 | 0 | 13 | 36.93 |
CN=CNC1=CN=C(C)S1 | CN=CNc1cnc(C)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.226 | 44.8897 | 1.52152 | 3 | 1 | 19 | 37.28 |
CN1C=C2OC=C(Cl)C2=C1 | Cn1cc2occ(Cl)c2c1 | false | CC1CC2CCC(C)C2C1 | c1cc2c[nH]cc2o1 | 155.584 | 40.195 | 2.4247 | 2 | 0 | 16 | 18.07 |
O=CNCC1CNC(=S)N1 | O=CNCC1CNC(=S)N1 | true | CCCCC1CCC(C)C1 | S=C1NCCN1 | 159.214 | 41.5911 | -1.4213 | 2 | 3 | 19 | 53.16 |
CC(O)CC1=C(Cl)C=NN1 | CC(O)Cc1[nH]ncc1Cl | false | CC(C)CC1CCCC1C | c1cn[nH]c1 | 160.604 | 38.9825 | 0.9864 | 2 | 2 | 19 | 48.91 |
CCCC1=CSC(=N1)C#N | CCCc1csc(C#N)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 152.222 | 40.824 | 1.96728 | 3 | 0 | 18 | 36.68 |
CC(C)(O)C1=C(N)SN=N1 | CC(C)(O)c1nnsc1N | false | CC1CCCC1C(C)(C)C | c1csnn1 | 159.214 | 39.5662 | 0.3477 | 5 | 2 | 19 | 72.03 |
NC1=C(CO)C=C(S1)C#C | C#Cc1cc(CO)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 153.206 | 42.5892 | 0.8039 | 3 | 2 | 17 | 46.25 |
N#CCNCC1=NC=NS1 | N#CCNCc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 154.198 | 37.2287 | 0.15128 | 5 | 1 | 16 | 61.6 |
CCC=CC1=NC(=N)NS1 | CCC=Cc1nc(=N)[nH]s1 | false | CCCCC1CCC(C)C1 | N=c1ncs[nH]1 | 155.226 | 41.6444 | 1.37387 | 3 | 2 | 19 | 52.53 |
ClC1=CNC=C1C=CC=O | O=CC=Cc1c[nH]cc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 155.584 | 40.9007 | 1.8802 | 1 | 1 | 16 | 32.86 |
CCCOC1=CC(Cl)=CN1 | CCCOc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 159.616 | 41.5887 | 2.4569 | 1 | 1 | 20 | 25.02 |
CCC1=C(O)N=C(S1)C=C | C=Cc1nc(O)c(CC)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 155.222 | 43.2478 | 2.0541 | 3 | 1 | 19 | 33.12 |
OCC1CCC2=C1C=CS2 | OCC1CCc2sccc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CCC2 | 154.234 | 42.4668 | 1.7702 | 2 | 1 | 20 | 20.23 |
CC1=C(C)S(=O)(=O)CCN1 | CC1=C(C)S(=O)(=O)CCN1 | true | CC1CCCC(C)(C)C1C | O=S1(=O)C=CNCC1 | 161.226 | 40.1635 | 0.2558 | 3 | 1 | 21 | 46.17 |
O=C1SNN=C1N1CCC1 | O=c1s[nH]nc1N1CCC1 | false | CC1CCCC1C1CCC1 | O=c1s[nH]nc1N1CCC1 | 157.198 | 39.5647 | 0.0415 | 4 | 1 | 17 | 48.99 |
OCC1=CC2=C(OC=C2)S1 | OCc1cc2ccoc2s1 | false | CCC1CC2CCCC2C1 | c1cc2ccsc2o1 | 154.19 | 40.0138 | 1.9866 | 3 | 1 | 16 | 33.37 |
CC#CCC1=NC(=O)NS1 | CC#CCc1nc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ncs[nH]1 | 154.194 | 39.8887 | 0.3972 | 3 | 1 | 16 | 45.75 |
CC1CON(C1)C(=S)NN | CC1CON(C(=S)NN)C1 | false | CCC(C)C1CCC(C)C1 | C1CNOC1 | 161.23 | 41.7431 | -0.3821 | 3 | 2 | 21 | 50.52 |
OC1CC(=C)C2=C1N=CS2 | C=C1CC(O)c2ncsc21 | false | CC1CC(C)C2CCCC12 | C=C1CCc2ncsc21 | 153.206 | 40.7248 | 1.5934 | 3 | 1 | 17 | 33.12 |
O=S1(=O)N=CN2NCC=C12 | O=S1(=O)N=CN2NCC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)N=CN2NCC=C21 | 159.17 | 35.3365 | -0.9803 | 4 | 1 | 15 | 61.77 |
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