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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O1N=NC=C1C1=CSN=C1 | c1nscc1-c1cnno1 | false | C1CCC(C2CCCC2)C1 | c1nscc1-c1cnno1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
CN1C(=S)NN=C(C)C1=C | C=C1C(C)=NNC(=S)N1C | false | CC1CCC(C)C(C)C1C | C=C1C=NNC(=S)N1 | 155.226 | 45.7457 | 0.6959 | 2 | 1 | 19 | 27.63 |
NC1=CC(=O)C(Cl)=CN=C1 | Nc1cncc(Cl)c(=O)c1 | false | CC1CCCC(C)C(C)C1 | O=c1cccncc1 | 156.572 | 39.9294 | 0.6774 | 3 | 1 | 15 | 55.98 |
CCC(=C)C(=C)NC(N)=S | C=C(CC)C(=C)NC(N)=S | false | CCC(C)C(C)CC(C)C | 156.254 | 48.4921 | 1.2995 | 1 | 2 | 22 | 38.05 | |
O=S(=O)(C#C)C1CCC=C1 | C#CS(=O)(=O)C1C=CCC1 | false | CCC(C)(C)C1CCCC1 | C1=CCCC1 | 156.206 | 39.9148 | 0.7105 | 2 | 0 | 18 | 34.14 |
CCNS(=O)(=O)C(=O)NC | CCNS(=O)(=O)C(=O)NC | true | CCCC(C)(C)C(C)CC | 166.202 | 37.0522 | -0.7349 | 3 | 2 | 20 | 75.27 | |
CCC(C)(N)C1=NSC=N1 | CCC(C)(N)c1ncsn1 | false | CCC(C)(C)C1CCCC1 | c1ncsn1 | 157.242 | 41.7394 | 1.122 | 4 | 1 | 21 | 51.8 |
CNC(=S)N(C)CC(N)=O | CNC(=S)N(C)CC(N)=O | true | CCC(C)C(C)CC(C)C | 161.23 | 43.4821 | -1.0922 | 2 | 2 | 21 | 58.36 | |
CC1C2CNS(=O)(=O)OC12 | CC1C2CNS(=O)(=O)OC12 | true | CC1C2CCC(C)(C)CC12 | O=S1(=O)NCC2CC2O1 | 163.198 | 34.4495 | -0.5145 | 3 | 1 | 19 | 55.4 |
CC1=C(Cl)C2=C(CCC2)O1 | Cc1oc2c(c1Cl)CCC2 | false | CC1CC2CCCC2C1C | c1cc2c(o1)CCC2 | 156.612 | 40.48 | 2.73012 | 1 | 0 | 19 | 13.14 |
CC(C)=CCNS(N)(=O)=O | CC(C)=CCNS(N)(=O)=O | true | CC(C)CCCC(C)(C)C | 164.23 | 40.5409 | -0.2543 | 2 | 2 | 22 | 72.19 | |
CCCC1=CCNC(=S)N1 | CCCC1=CCNC(=S)N1 | true | CCCC1CCCC(C)C1 | S=C1NC=CCN1 | 156.254 | 46.7274 | 1.1481 | 1 | 2 | 22 | 24.06 |
S=C1NC2C(N1)C2C1CN1 | S=C1NC2C(N1)C2C1CN1 | true | CC1CC2C(C1)C2C1CC1 | S=C1NC2C(N1)C2C1CN1 | 155.226 | 41.7261 | -1.1971 | 2 | 3 | 19 | 46 |
C1C=CCC1C1=CSC=C1 | C1=CCC(c2ccsc2)C1 | false | C1CCC(C2CCCC2)C1 | C1=CCC(c2ccsc2)C1 | 150.246 | 45.434 | 3.1817 | 1 | 0 | 20 | 0 |
NN1CC(CC=C)NC1=S | C=CCC1CN(N)C(=S)N1 | false | CCCC1CC(C)C(C)C1 | S=C1NCCN1 | 157.242 | 45.2291 | -0.0051 | 2 | 2 | 21 | 41.29 |
OC1C=NN=CCS1(=O)=O | O=S1(=O)CC=NN=CC1O | false | CC1CCCCCC1(C)C | O=S1(=O)CC=NN=CC1 | 162.17 | 36.7776 | -1.2102 | 5 | 1 | 16 | 79.09 |
CC(CO)S(=O)(=O)N(C)N | CC(CO)S(=O)(=O)N(C)N | true | CCC(C)C(C)(C)C(C)C | 168.218 | 37.418 | -1.4975 | 4 | 2 | 22 | 83.63 | |
CC=C(C)C1=C(O)SN=C1 | CC=C(C)c1cnsc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 155.222 | 43.1038 | 2.2719 | 3 | 1 | 19 | 33.12 |
NC(=S)NC=CCON=C | C=NOCC=CNC(N)=S | false | CCCCCCCC(C)C | 159.214 | 44.5621 | -0.0345 | 3 | 2 | 19 | 59.64 | |
COS(=O)(=O)C1=CNCC1 | COS(=O)(=O)C1=CNCC1 | true | CCC(C)(C)C1CCCC1 | C1=CNCC1 | 163.198 | 36.6315 | -0.2027 | 4 | 1 | 19 | 55.4 |
CC(=O)S(=O)(=O)C(=C)C=C | C=CC(=C)S(=O)(=O)C(C)=O | false | CCC(C)C(C)(C)C(C)C | 160.194 | 38.9378 | 0.6474 | 3 | 0 | 18 | 51.21 | |
NS(=O)(=O)C(=O)C(=C)C#C | C#CC(=C)C(=O)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 159.166 | 36.0872 | -1.0091 | 3 | 1 | 15 | 77.23 | |
CCN1C(CS1(=O)=O)C=C | C=CC1CS(=O)(=O)N1CC | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 161.226 | 40.1518 | 0.2063 | 2 | 0 | 21 | 37.38 |
CCCS(=O)(=O)C1NC1C | CCCS(=O)(=O)C1NC1C | true | CCCC(C)(C)C1CC1C | C1CN1 | 163.242 | 40.4635 | 0.129 | 3 | 1 | 23 | 56.08 |
CCC1OC(CC)S1(=O)=O | CCC1OC(CC)S1(=O)=O | true | CCC1CC(CC)C1(C)C | O=S1(=O)COC1 | 164.226 | 38.1628 | 0.9036 | 3 | 0 | 22 | 43.37 |
COC=CC1=CSC=C1C | COC=Cc1cscc1C | false | CCCCC1CCCC1C | c1ccsc1 | 154.234 | 45.099 | 2.67362 | 2 | 0 | 20 | 9.23 |
CNC=NC1=CSC=C1O | CNC=Nc1cscc1O | false | CCCCC1CCCC1C | c1ccsc1 | 156.21 | 43.1955 | 1.3329 | 3 | 2 | 18 | 44.62 |
CC1(C)C(O)S(=O)(=O)N1N | CC1(C)C(O)S(=O)(=O)N1N | true | CC1C(C)(C)C(C)C1(C)C | O=S1(=O)CCN1 | 166.202 | 35.032 | -1.3975 | 4 | 2 | 20 | 83.63 |
OC(C=C)C1=CNC(=N)S1 | C=CC(O)c1c[nH]c(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 156.21 | 39.6812 | 0.77507 | 3 | 3 | 18 | 59.87 |
C=CCCNC1=NN=CS1 | C=CCCNc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 155.226 | 43.2127 | 1.5261 | 4 | 1 | 19 | 37.81 |
NS(=O)(=O)C1=CCCCO1 | NS(=O)(=O)C1=CCCCO1 | true | CC(C)(C)C1CCCCC1 | C1=COCCC1 | 163.198 | 36.3762 | -0.0733 | 3 | 1 | 19 | 69.39 |
CC(C)(NC(=S)NO)C=C | C=CC(C)(C)NC(=S)NO | false | CCC(C)CC(C)(C)CC | 160.242 | 44.9319 | 0.8043 | 2 | 3 | 22 | 44.29 | |
NC1=CSC(=C1)C1CCO1 | Nc1csc(C2CCO2)c1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2CCO2)c1 | 155.222 | 42.0414 | 1.7917 | 3 | 1 | 19 | 35.25 |
O=C1NC(=S)NCC11CN1 | O=C1NC(=S)NCC12CN2 | false | CC1CCC2(CC2)C(C)C1 | O=C1NC(=S)NCC12CN2 | 157.198 | 39.4771 | -1.6673 | 3 | 3 | 17 | 63.07 |
CCC1=CC2=C(N1)SC=N2 | CCc1cc2ncsc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2ncsc2[nH]1 | 152.222 | 43.3487 | 2.1868 | 2 | 1 | 18 | 28.68 |
N=C1C=C(NS1(=O)=O)C#C | C#CC1=CC(=N)S(=O)(=O)N1 | false | CCC1CC(C)C(C)(C)C1 | N=C1C=CNS1(=O)=O | 156.166 | 36.6982 | -0.58623 | 3 | 2 | 14 | 70.02 |
O=C1NN=CC2=C1SC=N2 | O=c1[nH]ncc2ncsc12 | false | CC1CCCC2CCCC12 | O=c1[nH]ncc2ncsc12 | 153.166 | 38.0357 | 0.3796 | 4 | 1 | 13 | 58.64 |
CS(=O)(=O)C1(CCN1)C#C | C#CC1(S(C)(=O)=O)CCN1 | false | CCC1(C(C)(C)C)CCC1 | C1CNC1 | 159.21 | 39.0275 | -0.6462 | 3 | 1 | 19 | 46.17 |
CN1C2CC(C2)N1C(N)=S | CN1C2CC(C2)N1C(N)=S | true | CC(C)C1C2CC(C2)C1C | C1C2CC1NN2 | 157.242 | 43.1974 | -0.0766 | 2 | 1 | 21 | 32.5 |
CN1N=C(CCN)SC1=O | Cn1nc(CCN)sc1=O | false | CCCC1CC(C)C(C)C1 | O=c1[nH]ncs1 | 159.214 | 40.1134 | -0.657 | 5 | 1 | 19 | 60.91 |
ClC1=COC2=C1NC(=O)C2 | O=C1Cc2occ(Cl)c2N1 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2occc2N1 | 157.556 | 36.0517 | 1.4276 | 2 | 1 | 14 | 42.24 |
CC=C1NC(=S)NN=C1C | CC=C1NC(=S)NN=C1C | true | CCC1CC(C)CCC1C | C=C1C=NNC(=S)N1 | 155.226 | 45.7354 | 0.7438 | 2 | 2 | 19 | 36.42 |
CC1=NC(=O)N=CC=C1Cl | Cc1nc(=O)nccc1Cl | false | CC1CCCC(C)C(C)C1 | O=c1nccccn1 | 156.572 | 38.049 | 0.79862 | 3 | 0 | 15 | 42.85 |
CC=CCNC1=NSC=C1 | CC=CCNc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 154.238 | 45.4177 | 2.1311 | 3 | 1 | 20 | 24.92 |
C=COC1=CN=CS1(=O)=O | C=COC1=CN=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CN=C1 | 159.166 | 36.7768 | 0.4021 | 4 | 0 | 15 | 55.73 |
O=S1(=O)CNN=CC=CO1 | O=S1(=O)CNN=CC=CO1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CNN=CC=CO1 | 162.17 | 35.6395 | -0.607 | 5 | 1 | 16 | 67.76 |
CCCN1SC(C=C1)=NN | CCCn1ccc(=NN)s1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 157.242 | 42.3504 | 0.734 | 4 | 1 | 21 | 43.31 |
NC1=CSC(N1)=NC1CC1 | Nc1csc(=NC2CC2)[nH]1 | false | CC1CCC(CC2CC2)C1 | c1csc(=NC2CC2)[nH]1 | 155.226 | 41.6671 | 0.7215 | 3 | 2 | 19 | 54.17 |
OC1C=CN2C(=N)SC=C12 | N=c1scc2n1C=CC2O | false | CC1CCC2C(C)CCC12 | N=c1scc2n1C=CC2 | 154.194 | 38.4535 | 0.54677 | 4 | 2 | 16 | 49.01 |
CC(OC1=CSN=C1)C=O | CC(C=O)Oc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.194 | 38.268 | 1.1093 | 4 | 0 | 17 | 39.19 |
OC1=C(N=C(S1)C=C)C#C | C#Cc1nc(C=C)sc1O | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 151.19 | 41.8048 | 1.473 | 3 | 1 | 15 | 33.12 |
CC1OCC2=C(O1)C=CS2 | CC1OCc2sccc2O1 | false | CC1CCC2CCCC2C1 | c1cc2c(s1)COCO2 | 156.206 | 39.198 | 2.0031 | 3 | 0 | 18 | 18.46 |
CCCC1=C(NC)N=NS1 | CCCc1snnc1NC | false | CCCC1CCCC1CC | c1csnn1 | 157.242 | 43.4507 | 1.5323 | 4 | 1 | 21 | 37.81 |
CN1C=C(O)C2=C1N=NS2 | Cn1cc(O)c2snnc21 | false | CC1CC(C)C2CCCC12 | c1cc2snnc2[nH]1 | 155.182 | 38.0508 | 0.7354 | 5 | 1 | 15 | 50.94 |
NC1=CC=C(O1)S(N)(=O)=O | Nc1ccc(S(N)(=O)=O)o1 | false | CC1CCC(C(C)(C)C)C1 | c1ccoc1 | 162.17 | 34.4936 | -0.4908 | 4 | 2 | 16 | 99.32 |
COC(NC(N)=S)=C(C)C | COC(NC(N)=S)=C(C)C | true | CCC(CC(C)C)C(C)C | 160.242 | 45.3041 | 0.7174 | 2 | 2 | 22 | 47.28 | |
CC(C=O)C1=CSNC1=O | CC(C=O)c1cs[nH]c1=O | false | CCC(C)C1CCCC1C | O=c1ccs[nH]1 | 157.194 | 39.4187 | 0.7388 | 3 | 1 | 17 | 49.93 |
OC=C(C=C)C1=CSC=C1 | C=CC(=CO)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 152.218 | 45.1218 | 2.833 | 2 | 1 | 18 | 20.23 |
O=C1NSC=C1C1CCC1 | O=c1[nH]scc1C1CCC1 | false | CC1CCCC1C1CCC1 | O=c1[nH]scc1C1CCC1 | 155.222 | 41.5317 | 1.7039 | 2 | 1 | 19 | 32.86 |
CN1C=NS(=O)(=O)C1C#C | C#CC1N(C)C=NS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)CNC=N1 | 158.182 | 37.7958 | -0.7508 | 3 | 0 | 16 | 49.74 |
N#CC1=CC2=NCCN2S1 | N#CC1=CC2=NCCN2S1 | true | CCC1CC2CCCC2C1 | C1=CC2=NCCN2S1 | 151.194 | 40.295 | 0.76978 | 4 | 0 | 15 | 39.39 |
NCC(=C)S(=O)(=O)NC=N | C=C(CN)S(=O)(=O)NC=N | false | CCCC(C)(C)C(C)CC | 163.202 | 39.0336 | -1.01473 | 4 | 3 | 19 | 96.04 | |
C1CC2=C(CC=C1)SC=N2 | C1=CCc2scnc2CC1 | false | C1CCC2CCCC2CC1 | C1=CCc2scnc2CC1 | 151.234 | 43.279 | 2.188 | 2 | 0 | 19 | 12.89 |
CCC(C)=CC1=CN=NS1 | CCC(C)=Cc1cnns1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 154.238 | 43.851 | 2.3514 | 3 | 0 | 20 | 25.78 |
CC1=CSC2=C1CNC2=O | Cc1csc2c1CNC2=O | false | CC1CCC2C(C)CCC12 | O=C1NCc2ccsc21 | 153.206 | 40.2262 | 1.29992 | 2 | 1 | 17 | 29.1 |
COC1=C2CNCC2=NS1 | COc1snc2c1CNC2 | false | CCC1CCC2CCCC12 | c1snc2c1CNC2 | 156.21 | 39.2097 | 0.7549 | 4 | 1 | 18 | 34.15 |
COC1CS(=O)(=O)OC1C | COC1CS(=O)(=O)OC1C | true | CCC1CC(C)(C)CC1C | O=S1(=O)CCCO1 | 166.198 | 35.1308 | -0.2501 | 4 | 0 | 20 | 52.6 |
CC=C(NC(N)=S)C(C)C | CC=C(NC(N)=S)C(C)C | true | CCC(CC(C)C)C(C)C | 158.27 | 48.5161 | 1.3794 | 1 | 2 | 24 | 38.05 | |
C=CC1=NOCS(=O)(=O)C1 | C=CC1=NOCS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=NOC1 | 161.182 | 37.3708 | -0.0691 | 4 | 0 | 17 | 55.73 |
C=CC1CN2SN=CC2=N1 | C=CC1CN2SN=CC2=N1 | true | CCC1CC2CCCC2C1 | C1=NSN2CCN=C12 | 153.21 | 44.209 | 0.9027 | 4 | 0 | 17 | 27.96 |
C=CC1COCS(=O)(=O)O1 | C=CC1COCS(=O)(=O)O1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)COCCO1 | 164.182 | 34.8088 | -0.1249 | 4 | 0 | 18 | 52.6 |
O=S(=O)(C1CC1)C1CCN1 | O=S(=O)(C1CC1)C1CCN1 | true | CC(C)(C1CCC1)C1CC1 | O=S(=O)(C1CC1)C1CCN1 | 161.226 | 38.3495 | -0.117 | 3 | 1 | 21 | 46.17 |
NCC1=CN(OC1)C(N)=S | NCC1=CN(C(N)=S)OC1 | false | CCC1CCC(C(C)C)C1 | C1=CNOC1 | 159.214 | 41.7138 | -0.6802 | 3 | 2 | 19 | 64.51 |
NCC(=C)C1=COC(=O)S1 | C=C(CN)c1coc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1occs1 | 157.194 | 40.9434 | 0.6732 | 4 | 1 | 17 | 56.23 |
OCC1NCC2=NSN=C12 | OCC1NCc2nsnc21 | false | CCC1CCC2CCCC12 | C1NCc2nsnc21 | 157.198 | 36.5755 | -0.3253 | 5 | 2 | 17 | 58.04 |
CC#CCC1=NSNC1=O | CC#CCc1ns[nH]c1=O | false | CCCCC1CCCC1C | O=c1cns[nH]1 | 154.194 | 39.8887 | 0.3972 | 3 | 1 | 16 | 45.75 |
O=S1(=O)NCC=CCNN1 | O=S1(=O)NCC=CCNN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)NCC=CCNN1 | 163.202 | 37.2009 | -1.5152 | 3 | 3 | 19 | 70.23 |
OC1(C=CCS1(=O)=O)C#N | N#CC1(O)C=CCS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CC=CC1 | 159.166 | 33.4896 | -0.81682 | 4 | 1 | 15 | 78.16 |
CC1COC2=C1NSC2=N | CC1COc2c1[nH]sc2=N | false | CC1CCC2C(C)CCC12 | N=c1s[nH]c2c1OCC2 | 156.21 | 38.4344 | 1.05157 | 3 | 2 | 18 | 48.87 |
CC1=C(Cl)C=CC(=O)N1O | Cc1c(Cl)ccc(=O)n1O | false | CC1CCC(C)C(C)C1C | O=c1cccc[nH]1 | 159.572 | 37.6335 | 1.04742 | 3 | 1 | 16 | 42.23 |
CC1NC(=S)N2CC(N)C12 | CC1NC(=S)N2CC(N)C12 | true | CC1CC(C)C2C(C)CC12 | S=C1NCC2CCN12 | 157.242 | 43.6651 | -0.7255 | 2 | 2 | 21 | 41.29 |
CN1CC1C1=NC(O)=CS1 | CN1CC1c1nc(O)cs1 | false | CC1CCC(C2CC2C)C1 | c1csc(C2CN2)n1 | 156.21 | 39.1498 | 0.8352 | 4 | 1 | 18 | 36.13 |
CC(N)CCONC(N)=S | CC(N)CCONC(N)=S | true | CC(C)CCCCC(C)C | 163.246 | 44.1395 | -0.5115 | 3 | 3 | 23 | 73.3 | |
CS(=O)(=O)C1=NCCON1 | CS(=O)(=O)C1=NCCON1 | true | CC(C)(C)C1CCCCC1 | C1=NCCON1 | 164.186 | 36.2335 | -1.0782 | 5 | 1 | 18 | 67.76 |
O=CC1COC=CS1(=O)=O | O=CC1COC=CS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=COCC1 | 162.166 | 33.8638 | -0.5299 | 4 | 0 | 16 | 60.44 |
O=S1(=O)CCC1OCC#N | N#CCOC1CCS1(=O)=O | false | CCCCC1CCC1(C)C | O=S1(=O)CCC1 | 161.182 | 33.7568 | -0.32882 | 4 | 0 | 17 | 67.16 |
OCCN1C=CCNC1=S | OCCN1C=CCNC1=S | true | CCCC1CCCCC1C | S=C1NC=CCN1 | 158.226 | 43.5325 | -0.3175 | 2 | 2 | 20 | 35.5 |
NC12CN(C1)C1=C2SC=N1 | NC12CN(C1)c1ncsc12 | false | CC12CC(C1)C1CCCC12 | c1nc2c(s1)C1CN2C1 | 153.21 | 40.1924 | 0.1307 | 4 | 1 | 17 | 42.15 |
OCCC1=COS(=O)(=O)C1 | O=S1(=O)CC(CCO)=CO1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CO1 | 164.182 | 34.6576 | -0.3873 | 4 | 1 | 18 | 63.6 |
CC1CC=CC1S(C)(=O)=O | CC1CC=CC1S(C)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=CCCC1 | 160.238 | 41.5528 | 0.9956 | 2 | 0 | 22 | 34.14 |
CC1(C)CNNS(=O)(=O)N1 | CC1(C)CNNS(=O)(=O)N1 | true | CC1(C)CCCC(C)(C)C1 | O=S1(=O)NCCNN1 | 165.218 | 37.2729 | -1.2928 | 3 | 3 | 21 | 70.23 |
C=CC(=C)C1=NSC(=O)S1 | C=CC(=C)c1nsc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1scns1 | 171.246 | 45.492 | 1.764 | 4 | 0 | 15 | 29.96 |
CC1C(C)S(=O)(=O)C=C1N | CC1C(N)=CS(=O)(=O)C1C | false | CC1CC(C)(C)C(C)C1C | O=S1(=O)C=CCC1 | 161.226 | 39.8162 | 0.2395 | 3 | 1 | 21 | 60.16 |
CCC=CS(=O)(=O)NOC | CCC=CS(=O)(=O)NOC | true | CCCCC(C)(C)CCC | 165.214 | 38.4955 | 0.3909 | 3 | 1 | 21 | 55.4 | |
CC1=C(OCC#N)SC=N1 | Cc1ncsc1OCC#N | false | CCCCC1CCCC1C | c1cscn1 | 154.194 | 37.959 | 1.3539 | 4 | 0 | 16 | 45.91 |
COC1=C(N)C=NS1(=O)=O | COC1=C(N)C=NS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CC=N1 | 162.17 | 35.6342 | -0.8252 | 4 | 1 | 16 | 81.75 |
C=NN1CC(C#C)S1(=O)=O | C#CC1CN(N=C)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 158.182 | 37.7958 | -0.7508 | 3 | 0 | 16 | 49.74 |
NC1C(=O)OC2=C1SC=C2 | NC1C(=O)Oc2ccsc21 | false | CC1CC2CCCC2C1C | O=C1Cc2sccc2O1 | 155.178 | 36.8824 | 0.6669 | 4 | 1 | 15 | 52.32 |
CN1CCCC2=NSN=C12 | CN1CCCc2nsnc21 | false | CC1CCCC2CCCC12 | C1CNc2nsnc2C1 | 155.226 | 41.5 | 0.9205 | 4 | 0 | 19 | 29.02 |
CNC1CC2=C(O)SC=C12 | CNC1Cc2c1csc2O | false | CCC1CC2C(C)CCC12 | c1scc2c1CC2 | 155.222 | 41.4885 | 1.2703 | 3 | 2 | 19 | 32.26 |
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