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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNNC(=S)NC(=O)C=C | C=CC(=O)NC(=S)NNC | false | CCCC(C)CC(C)CC | 159.214 | 43.1331 | -0.7025 | 3 | 3 | 19 | 53.16 | |
CC=C1CC2=C(C1)C=NS2 | CC=C1Cc2cnsc2C1 | false | CCC1CC2CCCC2C1 | C=C1Cc2cnsc2C1 | 151.234 | 43.279 | 2.188 | 2 | 0 | 19 | 12.89 |
O=S1(=O)COCC2CC1N2 | O=S1(=O)COCC2CC1N2 | true | CC1(C)CCCC2CC1C2 | O=S1(=O)COCC2CC1N2 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 55.4 |
CC(=O)S(=O)(=O)C(C)=CN | CC(=O)S(=O)(=O)C(C)=CN | true | CCC(C)C(C)(C)C(C)C | 163.198 | 37.5452 | -0.2323 | 4 | 1 | 19 | 77.23 | |
NCCC(C#C)S(N)(=O)=O | C#CC(CCN)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 162.214 | 39.3996 | -1.3745 | 3 | 2 | 20 | 86.18 | |
CS(=O)(=O)CC#CC(N)=N | CS(=O)(=O)CC#CC(=N)N | false | CC(C)CCCC(C)(C)C | 160.198 | 39.4009 | -1.02963 | 3 | 2 | 18 | 84.01 | |
CC(=O)NNC1=NSC=C1 | CC(=O)NNc1ccsn1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 157.198 | 39.5534 | 0.6061 | 4 | 2 | 17 | 54.02 |
OC1=C(C=C)N=C(S1)C#N | C=Cc1nc(C#N)sc1O | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 152.178 | 38.5848 | 1.36338 | 4 | 1 | 14 | 56.91 |
COC1=CCN(N)S1(=O)=O | COC1=CCN(N)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)C=CCN1 | 164.186 | 34.9052 | -1.0067 | 4 | 1 | 18 | 72.63 |
NC1CC2=CSN=C2C=C1 | NC1C=Cc2nscc2C1 | false | CC1CCC2CCCC2C1 | C1=Cc2nscc2CC1 | 152.222 | 42.8274 | 1.0397 | 3 | 1 | 18 | 38.91 |
OC1=CC(=N)C=CC(Cl)=C1 | N=c1ccc(Cl)cc(O)c1 | false | CC1CCC(C)CC(C)C1 | N=c1cccccc1 | 155.584 | 38.9715 | 1.52507 | 2 | 2 | 16 | 44.08 |
COS(=O)(=O)C(C)=CC#N | COS(=O)(=O)C(C)=CC#N | true | CCCC(C)C(C)(C)CC | 161.182 | 35.2988 | 0.38998 | 4 | 0 | 17 | 67.16 | |
CC1=C(SN(N)C1=O)C#C | C#Cc1sn(N)c(=O)c1C | false | CCC1CC(C)C(C)C1C | O=c1ccs[nH]1 | 154.194 | 41.4014 | -0.08668 | 4 | 1 | 16 | 48.02 |
CC=CN1C(=N)SC=C1C | CC=Cn1c(C)csc1=N | false | CCCC1C(C)CCC1C | N=c1[nH]ccs1 | 154.238 | 43.9047 | 1.82809 | 3 | 1 | 20 | 28.78 |
NCC1OC1C1=NC=NS1 | NCC1OC1c1ncns1 | false | CCC1CC1C1CCCC1 | c1nsc(C2CO2)n1 | 157.198 | 36.5774 | -0.0633 | 5 | 1 | 17 | 64.33 |
CNC(=S)NC1C(N)C1O | CNC(=S)NC1C(N)C1O | true | CCC(C)CC1C(C)C1C | C1CC1 | 161.23 | 42.5636 | -1.8493 | 3 | 4 | 21 | 70.31 |
CN1CC2=C(O)SC(O)=C12 | CN1Cc2c(O)sc(O)c21 | false | CC1CC(C)C2C(C)CC12 | c1scc2c1CN2 | 157.194 | 39.7556 | 1.1091 | 4 | 2 | 17 | 43.7 |
CCC1=CCON1C(N)=S | CCC1=CCON1C(N)=S | true | CCC1CCCC1C(C)C | C1=CNOC1 | 158.226 | 42.9504 | 0.7711 | 2 | 1 | 20 | 38.49 |
NCC1=CC(=C)S(=O)(=O)N1 | C=C1C=C(CN)NS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1C=CNS1(=O)=O | 160.198 | 38.3329 | -0.7243 | 3 | 2 | 18 | 72.19 |
NC1=C(C=C)N=C(CO)S1 | C=Cc1nc(CO)sc1N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 156.21 | 42.5402 | 0.8606 | 4 | 2 | 18 | 59.14 |
CC(CCN)C1=CSN=N1 | CC(CCN)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 157.242 | 41.9954 | 0.9904 | 4 | 1 | 21 | 51.8 |
CC1=CCC=NN1C(N)=S | CC1=CCC=NN1C(N)=S | true | CC(C)C1CCCCC1C | C1=CNN=CC1 | 155.226 | 45.4904 | 0.8253 | 2 | 1 | 19 | 41.62 |
CC1=NOC2=C1SC(N)=N2 | Cc1noc2nc(N)sc12 | false | CC1CC2CCC(C)C2C1 | c1nc2oncc2s1 | 155.182 | 38.8304 | 1.17492 | 5 | 1 | 15 | 64.94 |
CC1C(N)C2=CC(=O)SN12 | CC1C(N)c2cc(=O)sn21 | false | CC1CC2C(C)C(C)C2C1 | O=c1cc2n(s1)CC2 | 156.21 | 40.2184 | 0.4842 | 4 | 1 | 18 | 48.02 |
CCC=C(CN)NC(N)=S | CCC=C(CN)NC(N)=S | true | CCCC(CC)CC(C)C | 159.258 | 47.3495 | 0.0722 | 2 | 3 | 23 | 64.07 | |
C=CC#CS(=O)(=O)C1CO1 | C=CC#CS(=O)(=O)C1CO1 | true | CCCCC(C)(C)C1CC1 | C1CO1 | 158.178 | 36.6328 | -0.0956 | 3 | 0 | 16 | 46.67 |
CC(C)C1=COC(N)=C1Cl | CC(C)c1coc(N)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccoc1 | 159.616 | 42.2194 | 2.6386 | 2 | 1 | 20 | 39.16 |
N#CC=CNC1=CC=CS1 | N#CC=CNc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 150.206 | 42.6947 | 2.19728 | 3 | 1 | 16 | 35.82 |
CN1CCCNCS1(=O)=O | CN1CCCNCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CNCCCN1 | 164.23 | 39.0365 | -0.8012 | 3 | 1 | 22 | 49.41 |
CCC1=C(C)SC(CO)=N1 | CCc1nc(CO)sc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 157.238 | 42.1518 | 1.50622 | 3 | 1 | 21 | 33.12 |
CN=C1SC=C2C(O)CN12 | CN=c1scc2n1CC2O | false | CCC1CCC2C(C)CC12 | N=c1scc2n1CC2 | 156.21 | 38.7558 | 0.1271 | 4 | 1 | 18 | 37.52 |
CNNS(=O)(=O)CN1CC1 | CNNS(=O)(=O)CN1CC1 | true | CCCC(C)(C)CC1CC1 | C1CN1 | 165.218 | 37.5552 | -1.6867 | 4 | 2 | 21 | 61.21 |
CC=CC1=C(N)C=C(O)S1 | CC=Cc1sc(O)cc1N | false | CCCC1CC(C)CC1C | c1ccsc1 | 155.222 | 45.1042 | 2.069 | 3 | 2 | 19 | 46.25 |
COC1=C(SC=C1)C1CN1 | COc1ccsc1C1CN1 | false | CCC1CCCC1C1CC1 | c1csc(C2CN2)c1 | 155.222 | 41.6147 | 1.401 | 3 | 1 | 19 | 31.17 |
CC1=C2C(CC2=NS1)C#N | Cc1snc2c1C(C#N)C2 | false | CCC1CC2CCC(C)C12 | c1snc2c1CC2 | 150.206 | 38.909 | 1.6148 | 3 | 0 | 16 | 36.68 |
CC1COC(=C)N1C(N)=S | C=C1OCC(C)N1C(N)=S | false | CC(C)C1C(C)CCC1C | C=C1NCCO1 | 158.226 | 43.1784 | 0.4219 | 2 | 1 | 20 | 38.49 |
CC1=C(Cl)C=C2NCCN12 | Cc1c(Cl)cc2n1CCN2 | false | CC1CC2CCCC2C1C | c1cc2n(c1)CCN2 | 156.616 | 42.6687 | 1.87542 | 2 | 1 | 19 | 16.96 |
CC1NC(=S)N(O)C1(C)C | CC1NC(=S)N(O)C1(C)C | true | CC1CC(C)C(C)(C)C1C | S=C1NCCN1 | 160.242 | 42.9002 | 0.7328 | 2 | 2 | 22 | 35.5 |
CC(O)C(C)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)C(C)O | false | CCC(C)(C)C(C)C(C)C | 164.226 | 40.2596 | 0.314 | 3 | 1 | 22 | 54.37 | |
OC1C2CC(=C)S(=O)(=O)C12 | C=C1CC2C(O)C2S1(=O)=O | false | CC1C2CC(C)C(C)(C)C12 | C=C1CC2CC2S1(=O)=O | 160.194 | 35.9616 | -0.3221 | 3 | 1 | 18 | 54.37 |
O=CNC(=O)C1=CSC=C1 | O=CNC(=O)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 155.178 | 37.8492 | 0.6343 | 3 | 1 | 15 | 46.17 |
C1CC(C1)OC1=NSN=N1 | C1CC(Oc2nnsn2)C1 | false | C1CCC(CC2CCC2)C1 | C1CC(Oc2nnsn2)C1 | 157.198 | 35.971 | 0.8644 | 5 | 0 | 17 | 47.9 |
OS(=O)(=O)C12CC1N=CN2 | O=S(=O)(O)C12CC1N=CN2 | false | CC(C)(C)C12CCCC1C2 | C1=NC2CC2N1 | 162.17 | 34.3123 | -1.0257 | 4 | 2 | 16 | 78.76 |
NC1=CSC(CN2CC2)=N1 | Nc1csc(CN2CC2)n1 | false | CC1CCC(CC2CC2)C1 | c1csc(CN2CC2)n1 | 155.226 | 41.8034 | 0.5409 | 4 | 1 | 19 | 41.92 |
CC1=CCS(=O)(=O)NC=C1 | CC1=CCS(=O)(=O)NC=C1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CC=CC=CN1 | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
CC12CN1CC1=CSN=C21 | CC12CN1Cc1csnc12 | false | CC12CC1CC1CCCC12 | c1snc2c1CN1CC21 | 152.222 | 39.876 | 1.1875 | 3 | 0 | 18 | 15.9 |
CC(CC=NO)S(C)(=O)=O | CC(CC=NO)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 165.214 | 39.2013 | 0.2696 | 4 | 1 | 21 | 66.73 | |
CC1=NC(N)=C(S1)C1CO1 | Cc1nc(N)c(C2CO2)s1 | false | CC1CC(C)C(C2CC2)C1 | c1ncc(C2CO2)s1 | 156.21 | 39.9564 | 1.10502 | 4 | 1 | 18 | 51.44 |
N=C1C=CSN1C1CCC1 | N=c1ccsn1C1CCC1 | false | CC1CCCC1C1CCC1 | N=c1ccsn1C1CCC1 | 154.238 | 41.0517 | 1.75407 | 3 | 1 | 20 | 28.78 |
NC1=CSC(CC#C)=C1N | C#CCc1scc(N)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 152.222 | 45.6808 | 1.0882 | 3 | 2 | 18 | 52.04 |
CCC1=CS(=O)(=O)CC1=O | CCC1=CS(=O)(=O)CC1=O | true | CCC1CC(C)(C)CC1C | O=C1C=CS(=O)(=O)C1 | 160.194 | 37.1678 | 0.2778 | 3 | 0 | 18 | 51.21 |
NCCC(=CN)S(N)(=O)=O | NC=C(CCN)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 165.218 | 39.049 | -1.5762 | 4 | 3 | 21 | 112.2 | |
NC(=N)C(=C)CS(N)(=O)=O | C=C(CS(N)(=O)=O)C(=N)N | false | CC(C)C(C)CC(C)(C)C | 163.202 | 39.0283 | -1.23293 | 3 | 3 | 19 | 110.03 | |
CCC1=CSC(=N1)C1CN1 | CCc1csc(C2CN2)n1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CN2)n1 | 154.238 | 42.2357 | 1.3498 | 3 | 1 | 20 | 34.83 |
CCCCC1=NSC(=O)N1 | CCCCc1nsc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]cns1 | 158.226 | 41.3467 | 1.174 | 3 | 1 | 20 | 45.75 |
CC1=CNS(=O)(=O)COC1 | CC1=CNS(=O)(=O)COC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)COCC=CN1 | 163.198 | 36.6315 | -0.2027 | 3 | 1 | 19 | 55.4 |
C=CS(=O)(=O)C1=COC=N1 | C=CS(=O)(=O)c1cocn1 | false | CCC(C)(C)C1CCCC1 | c1cocn1 | 159.166 | 33.8858 | 0.5918 | 4 | 0 | 15 | 60.17 |
CN(C)N=C1SNC=C1O | CN(C)N=c1s[nH]cc1O | false | CC(C)CC1CCCC1C | N=c1cc[nH]s1 | 159.214 | 39.5845 | 0.1591 | 4 | 2 | 19 | 51.62 |
N#CC1=CSC2=C1N=CS2 | N#Cc1csc2scnc12 | false | CCC1CCC2CCCC12 | c1cc2ncsc2s1 | 166.23 | 42.212 | 2.22948 | 4 | 0 | 12 | 36.68 |
O=S1(=O)C=CCNCC=C1 | O=S1(=O)C=CCNCC=C1 | true | CC1(C)CCCCCCC1 | O=S1(=O)C=CCNCC=C1 | 159.21 | 40.0695 | 0.0318 | 3 | 1 | 19 | 46.17 |
CS(=O)(=O)NC(=O)CC=C | C=CCC(=O)NS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 163.198 | 37.8005 | -0.3617 | 3 | 1 | 19 | 63.24 | |
O1C=CC=CC2=C1N=NS2 | C1=COc2nnsc2C=C1 | false | C1CCC2CCCC2CC1 | C1=COc2nnsc2C=C1 | 152.178 | 38.711 | 1.4574 | 4 | 0 | 14 | 35.01 |
CNCC1=C(N)C(=O)NS1 | CNCc1s[nH]c(=O)c1N | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 159.214 | 42.1158 | -0.262 | 4 | 3 | 19 | 70.91 |
CC1CCN2C(=N)SN=C12 | CC1CCn2c1nsc2=N | false | CC1CCC2C(C)CCC12 | N=c1snc2n1CCC2 | 155.226 | 38.9907 | 0.93127 | 4 | 1 | 19 | 41.67 |
CC1CC2(C1)CNC(=S)N2 | CC1CC2(CNC(=S)N2)C1 | false | CC1CCC2(C1)CC(C)C2 | S=C1NCC2(CCC2)N1 | 156.254 | 44.8654 | 0.6328 | 1 | 2 | 22 | 24.06 |
CS(=O)(=O)C#CC(=C)C#C | C#CC(=C)C#CS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 154.19 | 40.5928 | 0.1813 | 2 | 0 | 16 | 34.14 | |
ClC1=C(OCC#C)SC=C1 | C#CCOc1sccc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 172.636 | 43.657 | 2.4135 | 2 | 0 | 15 | 9.23 |
OC1=CC=CC2=C1SN=N2 | Oc1cccc2nnsc12 | false | CC1CCCC2CCCC12 | c1ccc2snnc2c1 | 152.178 | 39.0798 | 1.3969 | 4 | 1 | 14 | 46.01 |
CCCC1=NN=C(CN)S1 | CCCc1nnc(CN)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 157.242 | 41.7954 | 0.9493 | 4 | 1 | 21 | 51.8 |
N=CNC(=S)N1CCC1=O | N=CNC(=S)N1CCC1=O | true | CCCC(C)C1CCC1C | O=C1CCN1 | 157.198 | 40.8474 | -0.29973 | 3 | 2 | 17 | 56.19 |
C=NN(C=O)C1=NC=CS1 | C=NN(C=O)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 155.182 | 40.206 | 0.7215 | 4 | 0 | 15 | 45.56 |
CNN1C(=C)C2CN2C1=S | C=C1C2CN2C(=S)N1NC | false | CCC1C(C)C2CC2C1C | C=C1NC(=S)N2CC12 | 155.226 | 43.1307 | -0.0808 | 2 | 1 | 19 | 18.28 |
O=S1(=O)C=C2CNCC2=C1 | O=S1(=O)C=C2CNCC2=C1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2CNCC2=C1 | 157.194 | 37.9555 | -0.2142 | 3 | 1 | 17 | 46.17 |
CC1C(CC=C)NS1(=O)=O | C=CCC1NS(=O)(=O)C1C | false | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 161.226 | 40.1195 | 0.2526 | 2 | 1 | 21 | 46.17 |
CNCC1=CSC(=O)N1N | CNCc1csc(=O)n1N | false | CCCC1CCC(C)C1C | O=c1[nH]ccs1 | 159.214 | 41.4931 | -0.657 | 5 | 2 | 19 | 60.05 |
CS(=O)(=O)N(CC#N)N=C | C=NN(CC#N)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 161.186 | 36.7118 | -0.61282 | 4 | 0 | 17 | 73.53 | |
CNC=CS(=O)(=O)N(C)O | CNC=CS(=O)(=O)N(C)O | true | CCCCC(C)(C)C(C)C | 166.202 | 36.669 | -0.6722 | 4 | 2 | 20 | 69.64 | |
O=S1(=O)N=CN2CC=CC12 | O=S1(=O)N=CN2CC=CC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)N=CN2CC=CC21 | 158.182 | 37.0458 | -0.444 | 3 | 0 | 16 | 49.74 |
CNS(=O)(=O)CC(N)C#C | C#CC(N)CS(=O)(=O)NC | false | CCC(C)CC(C)(C)CC | 162.214 | 39.6549 | -1.5039 | 3 | 2 | 20 | 72.19 | |
O=S(=O)(C#C)C1CCCN1 | C#CS(=O)(=O)C1CCCN1 | false | CCC(C)(C)C1CCCC1 | C1CCNC1 | 159.21 | 38.7775 | -0.2986 | 3 | 1 | 19 | 46.17 |
CC1CN1C(=S)NC(C)=N | CC(=N)NC(=S)N1CC1C | false | CC(C)CC(C)C1CC1C | C1CN1 | 157.242 | 45.3024 | 0.56217 | 2 | 2 | 21 | 38.89 |
N=C(C=O)N=C1NC=CS1 | N=C(C=O)N=c1[nH]ccs1 | false | CCC(C)CC1CCCC1 | N=c1[nH]ccs1 | 155.182 | 38.0234 | 0.15307 | 3 | 2 | 15 | 69.07 |
NC(=S)NC12CC1C=CC2 | NC(=S)NC12CC=CC1C2 | false | CC(C)CC12CCCC1C2 | C1=CC2CC2C1 | 154.238 | 44.5161 | 0.5382 | 1 | 2 | 20 | 38.05 |
C=C1COC(=O)S(=O)(=O)C1 | C=C1COC(=O)S(=O)(=O)C1 | true | CC1CCC(C)C(C)(C)C1 | C=C1COC(=O)S(=O)(=O)C1 | 162.166 | 34.2748 | 0.1076 | 4 | 0 | 16 | 60.44 |
CN(OCC=C)C(=S)NN | C=CCON(C)C(=S)NN | false | CCCCC(C)C(C)CC | 161.23 | 43.8331 | -0.216 | 3 | 2 | 21 | 50.52 | |
OC=C1N=CC2=NSC=C12 | OC=C1N=Cc2nscc21 | false | CCC1CCC2CCCC12 | C=C1N=Cc2nscc21 | 152.178 | 40.3138 | 1.432 | 4 | 1 | 14 | 45.48 |
CCCC(C)(C)S(O)(=O)=O | CCCC(C)(C)S(=O)(=O)O | false | CCCC(C)(C)C(C)(C)C | 166.242 | 40.5356 | 1.4529 | 2 | 1 | 24 | 54.37 | |
NC1=CSC(=O)N1N1CC1 | Nc1csc(=O)n1N1CC1 | false | CC1CCC(C)C1C1CC1 | O=c1sccn1N1CC1 | 157.198 | 40.9424 | -0.5564 | 5 | 1 | 17 | 51.03 |
CC(C=O)C1=CSC(=O)N1 | CC(C=O)c1csc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 157.194 | 39.4187 | 0.7388 | 3 | 1 | 17 | 49.93 |
C=C1OC2CC(C2)S1(=O)=O | C=C1OC2CC(C2)S1(=O)=O | true | CC1CC2CC(C2)C1(C)C | C=C1OC2CC(C2)S1(=O)=O | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
NNC(=S)NCC#CC=C | C=CC#CCNC(=S)NN | false | CCCCCCC(C)CC | 155.226 | 45.8968 | -0.4864 | 2 | 3 | 19 | 50.08 | |
CCOC1=NC=C(CC)S1 | CCOc1ncc(CC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.238 | 42.661 | 2.1042 | 3 | 0 | 21 | 22.12 |
NC(C#C)S(=O)(=O)NC=N | C#CC(N)S(=O)(=O)NC=N | false | CCCC(C)(C)C(C)CC | 161.186 | 37.6476 | -1.56913 | 4 | 3 | 17 | 96.04 | |
CC#CC1=CC(N)=C(N)S1 | CC#Cc1cc(N)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 152.222 | 45.6958 | 1.2839 | 3 | 2 | 18 | 52.04 |
CC1OC(CS1(=O)=O)C=C | C=CC1CS(=O)(=O)C(C)O1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCOC1 | 162.21 | 38.3188 | 0.332 | 3 | 0 | 20 | 43.37 |
O=C1NS(=O)(=O)C(=N1)C#C | C#CC1=NC(=O)NS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=C1N=CS(=O)(=O)N1 | 158.138 | 33.7195 | -0.9289 | 3 | 1 | 12 | 75.6 |
CC1=CSC2=C1NCC2=C | C=C1CNc2c(C)csc21 | false | CC1CCC2C(C)CCC12 | C=C1CNc2ccsc21 | 151.234 | 46.5797 | 2.49522 | 2 | 1 | 19 | 12.03 |
CCC1(CO)CS(=O)(=O)N1 | CCC1(CO)CS(=O)(=O)N1 | true | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCN1 | 165.214 | 37.0303 | -0.9395 | 3 | 2 | 21 | 66.4 |
NCC=C1C=COS1(=O)=O | NCC=C1C=COS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1C=COS1(=O)=O | 161.182 | 36.2822 | -0.2973 | 4 | 1 | 17 | 69.39 |
NC(=S)NC1=C(O)C=CN1 | NC(=S)Nc1[nH]ccc1O | false | CC(C)CC1CCCC1C | c1cc[nH]c1 | 157.198 | 42.8656 | 0.3758 | 2 | 4 | 17 | 74.07 |
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