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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OCC(=C)CC1=NSC=C1 | C=C(CO)Cc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 155.222 | 42.0438 | 1.2341 | 3 | 1 | 19 | 33.12 |
CON1CCN=CNC1=S | CON1CCN=CNC1=S | true | CCC1CCCCCC1C | S=C1NC=NCCN1 | 159.214 | 42.8077 | -0.2338 | 3 | 1 | 19 | 36.86 |
OCCC1=NC=C(S1)C=C | C=Cc1cnc(CCO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.222 | 42.9948 | 1.3209 | 3 | 1 | 19 | 33.12 |
CC1CN1C1=NC=C(N)S1 | CC1CN1c1ncc(N)s1 | false | CC1CCC(C2CC2C)C1 | c1csc(N2CC2)n1 | 155.226 | 43.3344 | 0.9338 | 4 | 1 | 19 | 41.92 |
NC1CCNC2=NSC=C12 | NC1CCNc2nscc21 | false | CC1CCCC2CCCC12 | c1snc2c1CCCN2 | 155.226 | 42.1491 | 0.9585 | 4 | 2 | 19 | 50.94 |
CC1=CC(OCC#C)=CS1 | C#CCOc1csc(C)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.218 | 43.384 | 2.06852 | 2 | 0 | 18 | 9.23 |
OS(=O)(=O)C(CC#N)C#C | C#CC(CC#N)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 159.166 | 34.3996 | -0.21032 | 3 | 1 | 15 | 78.16 | |
CC(CCO)C1=CC=CS1 | CC(CCO)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 156.25 | 44.4368 | 2.234 | 2 | 1 | 22 | 20.23 |
COC1=NN=C(S1)C1CN1 | COc1nnc(C2CN2)s1 | false | CCC1CCC(C2CC2)C1 | c1nnc(C2CN2)s1 | 157.198 | 37.2047 | 0.191 | 5 | 1 | 17 | 56.95 |
O=S1(=O)CC2=NNN=C2C1 | O=S1(=O)Cc2n[nH]nc2C1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cc2n[nH]nc2C1 | 159.17 | 32.7105 | -0.7669 | 4 | 1 | 15 | 75.71 |
CC(C)(CO)S(=O)(=O)C=O | CC(C)(CO)S(=O)(=O)C=O | true | CCC(C)(C)C(C)(C)CC | 166.198 | 36.8351 | -0.6377 | 4 | 1 | 20 | 71.44 | |
CC(C#N)C1=CSNC1=O | CC(C#N)c1cs[nH]c1=O | false | CCC(C)C1CCCC1C | O=c1ccs[nH]1 | 154.194 | 38.9677 | 1.06348 | 3 | 1 | 16 | 56.65 |
CC#CCN(C)S(N)(=O)=O | CC#CCN(C)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 162.214 | 39.1872 | -0.855 | 2 | 1 | 20 | 63.4 | |
CC1(C)NC(C#C)S1(=O)=O | C#CC1NC(C)(C)S1(=O)=O | false | CCC1CC(C)(C)C1(C)C | O=S1(=O)CNC1 | 159.21 | 38.7555 | -0.3002 | 3 | 1 | 19 | 46.17 |
CC1=C(CC=C)SC=C1O | C=CCc1scc(O)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 154.234 | 44.6218 | 2.49062 | 2 | 1 | 20 | 20.23 |
CC1=C2OC(N)=NC2=NS1 | Cc1snc2nc(N)oc12 | false | CC1CC2CCC(C)C2C1 | c1nc2nscc2o1 | 155.182 | 38.8304 | 1.17492 | 5 | 1 | 15 | 64.94 |
CCCC1=C(C)SC(=O)N1 | CCCc1[nH]c(=O)sc1C | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 157.238 | 43.6717 | 1.69732 | 2 | 1 | 21 | 32.86 |
CC(C)(N)S(=O)(=O)N1CC1 | CC(C)(N)S(=O)(=O)N1CC1 | true | CC(C)(C)C(C)(C)C1CC1 | C1CN1 | 164.23 | 38.7592 | -0.6734 | 3 | 1 | 22 | 63.17 |
CCC=CS(=O)(=O)C(N)=N | CCC=CS(=O)(=O)C(=N)N | false | CCCCC(C)(C)C(C)C | 162.214 | 40.2649 | 0.21837 | 3 | 2 | 20 | 84.01 | |
CNS(=O)(=O)N=CN1CC1 | CNS(=O)(=O)N=CN1CC1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 163.202 | 38.0445 | -1.2055 | 2 | 1 | 19 | 61.54 |
CC1CC(N)(C1)S(N)(=O)=O | CC1CC(N)(S(N)(=O)=O)C1 | false | CC1CC(C)(C(C)(C)C)C1 | C1CCC1 | 164.23 | 38.4236 | -0.6402 | 3 | 2 | 22 | 86.18 |
CCS(=O)(=O)C(C)C(C)=C | C=C(C)C(C)S(=O)(=O)CC | false | CCC(C)(C)C(C)C(C)C | 162.254 | 43.7368 | 1.3857 | 2 | 0 | 24 | 34.14 | |
ON=CC1=C2CNC2=NS1 | ON=Cc1snc2c1CN2 | false | CCCC1CCC2CCC12 | c1snc2c1CN2 | 155.182 | 38.8212 | 0.8767 | 5 | 2 | 15 | 57.51 |
OC1(CC2=CSC=C12)C=O | O=CC1(O)Cc2cscc21 | false | CCC1(C)CC2CCCC21 | c1scc2c1CC2 | 154.19 | 37.9838 | 0.6907 | 3 | 1 | 16 | 37.3 |
CC1C(O)S(=O)(=O)C1C#C | C#CC1C(C)C(O)S1(=O)=O | false | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCC1 | 160.194 | 36.7116 | -0.6289 | 3 | 1 | 18 | 54.37 |
CC(=O)C1=NN=C(S1)C=C | C=Cc1nnc(C(C)=O)s1 | false | CCC1CCC(C(C)C)C1 | c1nncs1 | 154.194 | 40.0045 | 1.3837 | 4 | 0 | 16 | 42.85 |
OC1C(=O)NC2=CSC=C12 | O=C1Nc2cscc2C1O | false | CC1CC2CCCC2C1C | O=C1Cc2cscc2N1 | 155.178 | 37.9085 | 0.7336 | 3 | 2 | 15 | 49.33 |
OC1CC1C1=CSC=C1Cl | OC1CC1c1cscc1Cl | false | CC1CCCC1C1CC1C | c1cc(C2CC2)cs1 | 174.652 | 42.6938 | 2.2497 | 2 | 1 | 17 | 20.23 |
NC1=CC=NC(NO)=C1Cl | Nc1ccnc(NO)c1Cl | false | CCC1CCCC(C)C1C | c1ccncc1 | 159.576 | 39.0686 | 1.1183 | 4 | 3 | 16 | 71.17 |
CNC1=NSC(C=C)=C1N | C=Cc1snc(NC)c1N | false | CCC1CCC(CC)C1C | c1cnsc1 | 155.226 | 46.1641 | 1.41 | 4 | 2 | 19 | 50.94 |
CCC1=NSC2=C1ON=C2 | CCc1nsc2cnoc12 | false | CCC1CCC2CCCC12 | c1nsc2cnoc12 | 154.194 | 39.059 | 1.8467 | 4 | 0 | 16 | 38.92 |
NS(=O)(=O)NCC=CC#N | N#CC=CCNS(N)(=O)=O | false | CCCCCCC(C)(C)C | 161.186 | 35.8629 | -1.14072 | 3 | 2 | 17 | 95.98 | |
CCC1N=CN(N)S1(=O)=O | CCC1N=CN(N)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CN=CN1 | 163.202 | 37.5172 | -0.7301 | 4 | 1 | 19 | 75.76 |
CC1CNC(C=O)S1(=O)=O | CC1CNC(C=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCNC1 | 163.198 | 36.2365 | -1.0821 | 4 | 1 | 19 | 63.24 |
OC(C#C)C1=CSC(=N)N1 | C#CC(O)c1csc(=N)[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 154.194 | 38.3172 | 0.22227 | 3 | 3 | 16 | 59.87 |
CC1=C2CC(=O)N2C=C1Cl | Cc1c(Cl)cn2c1CC2=O | false | CC1CC2C(C)CC2C1C | O=C1Cc2cccn21 | 155.584 | 38.5095 | 1.64622 | 2 | 0 | 16 | 22 |
OC1=CC(Cl)=CN=CC1=O | O=c1cncc(Cl)cc1O | false | CC1CCCC(C)C(C)C1 | O=c1ccccnc1 | 157.556 | 37.1818 | 0.8008 | 3 | 1 | 14 | 50.19 |
CNN1SC2=NOCC2=C1 | CNN1C=C2CON=C2S1 | false | CCC1CC2CCCC2C1 | C1=C2CON=C2SN1 | 157.198 | 39.9597 | 0.3122 | 5 | 1 | 17 | 36.86 |
O=C1SC=CN1N=CC#C | C#CC=Nn1ccsc1=O | false | CCCCC1CCCC1C | O=c1[nH]ccs1 | 152.178 | 41.302 | 0.3769 | 4 | 0 | 14 | 34.36 |
NC1=CC(=CS1)C(=C)C=O | C=C(C=O)c1csc(N)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 153.206 | 43.8294 | 1.5424 | 3 | 1 | 17 | 43.09 |
CC(O)CNC1=CSN=C1 | CC(O)CNc1cnsc1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 158.226 | 42.2845 | 0.9358 | 4 | 2 | 20 | 45.15 |
COC1CC2=C(O1)C=NS2 | COC1Cc2sncc2O1 | false | CCC1CC2CCCC2C1 | c1nsc2c1OCC2 | 157.194 | 37.243 | 1.0505 | 4 | 0 | 17 | 31.35 |
CC1C2(CC2)NCS1(=O)=O | CC1C2(CC2)NCS1(=O)=O | true | CC1C(C)(C)CCC12CC2 | O=S1(=O)CNC2(CC2)C1 | 161.226 | 38.3495 | -0.117 | 3 | 1 | 21 | 46.17 |
[O-][N+](=O)C1=NSC(C=C)=C1 | C=Cc1cc([N+](=O)[O-])ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 156.166 | 38.8594 | 1.6943 | 4 | 0 | 14 | 56.03 |
CCC(=C)C1=CSC(N)=C1 | C=C(CC)c1csc(N)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 153.25 | 48.0564 | 2.7535 | 2 | 1 | 21 | 26.02 |
NC1C(CNS1(=O)=O)C#C | C#CC1CNS(=O)(=O)C1N | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCCN1 | 160.198 | 37.2209 | -1.5464 | 3 | 2 | 18 | 72.19 |
CC(C)N1C=NSC1=NO | CC(C)n1cnsc1=NO | false | CCC1CCCC1C(C)C | N=c1[nH]cns1 | 159.214 | 37.8385 | 0.8154 | 5 | 1 | 19 | 50.41 |
C#CC1OC1C1=CSC=C1 | C#CC1OC1c1ccsc1 | false | CCC1CC1C1CCCC1 | c1cc(C2CO2)cs1 | 150.202 | 40.766 | 1.8212 | 2 | 0 | 16 | 12.53 |
CC(O)=CC1=C(C)SC=C1 | CC(O)=Cc1ccsc1C | false | CC(C)CC1CCCC1C | c1ccsc1 | 154.234 | 45.3358 | 2.97532 | 2 | 1 | 20 | 20.23 |
C=CCCOC1=CC=CS1 | C=CCCOc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 154.234 | 44.628 | 2.703 | 2 | 0 | 20 | 9.23 |
CCC1=C(SC(C)=N1)C#N | CCc1nc(C)sc1C#N | false | CCC1CC(C)CC1CC | c1cscn1 | 152.222 | 40.944 | 1.8856 | 3 | 0 | 18 | 36.68 |
CC=CC1COS(=O)(=O)O1 | CC=CC1COS(=O)(=O)O1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)OCCO1 | 164.182 | 34.5588 | 0.2227 | 4 | 0 | 18 | 52.6 |
CC1C2CCC2CS1(=O)=O | CC1C2CCC2CS1(=O)=O | true | CC1C2CCC2CC1(C)C | O=S1(=O)CC2CCC2C1 | 160.238 | 39.4628 | 0.8295 | 2 | 0 | 22 | 34.14 |
OC1=CN2NCCN=C2S1 | OC1=CN2NCCN=C2S1 | true | CC1CC2CCCCC2C1 | C1=CN2NCCN=C2S1 | 157.198 | 40.4465 | 0.2663 | 5 | 2 | 17 | 47.86 |
C=CN1SC=C2CNN=C12 | C=CN1SC=C2CNN=C21 | false | CCC1CCC2CCCC12 | C1=C2CNN=C2NS1 | 153.21 | 43.1477 | 0.8943 | 4 | 1 | 17 | 27.63 |
CCC1=CC(O)=CC=C1Cl | CCc1cc(O)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccccc1 | 156.612 | 42.4948 | 2.608 | 1 | 1 | 19 | 20.23 |
CC=CN1OCCS1(=O)=O | CC=CN1OCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCON1 | 163.198 | 36.3918 | 0.097 | 3 | 0 | 19 | 46.61 |
COS(=O)(=O)C=CN=CN | COS(=O)(=O)C=CN=CN | true | CCCCCC(C)(C)CC | 164.186 | 37.7482 | -0.5792 | 4 | 1 | 18 | 81.75 | |
CC1=CS(=O)(=O)NC=CO1 | CC1=CS(=O)(=O)NC=CO1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=COC=CN1 | 161.182 | 36.0375 | 0.2685 | 3 | 1 | 17 | 55.4 |
CN(N)C(=S)N1CC(O)C1 | CN(N)C(=S)N1CC(O)C1 | true | CC1CC(C(C)C(C)C)C1 | C1CNC1 | 161.23 | 42.1282 | -1.2467 | 3 | 2 | 21 | 52.73 |
CC(=O)N1C=C(Cl)C(N)=N1 | CC(=O)n1cc(Cl)c(N)n1 | false | CC(C)C1CC(C)C(C)C1 | c1cn[nH]c1 | 159.576 | 37.9499 | 0.7788 | 4 | 1 | 16 | 60.91 |
C1CC(C1)OC1=CN=NS1 | c1nnsc1OC1CCC1 | false | C1CCC(CC2CCC2)C1 | c1nnsc1OC1CCC1 | 156.21 | 38.176 | 1.4694 | 4 | 0 | 18 | 35.01 |
C=CC1=CN=C(NC=N)S1 | C=Cc1cnc(NC=N)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.21 | 44.6114 | 1.80507 | 3 | 2 | 17 | 48.77 |
CONC(=S)NN=CC=C | C=CC=NNC(=S)NOC | false | CCCCCC(C)CCC | 159.214 | 44.5674 | 0.1837 | 3 | 2 | 19 | 45.65 | |
NN1NC(C=C)=C(Cl)C1=O | C=Cc1[nH]n(N)c(=O)c1Cl | false | CCC1CC(C)C(C)C1C | O=c1cc[nH][nH]1 | 159.576 | 40.3041 | 0.1866 | 3 | 2 | 16 | 63.81 |
COC1=CN2C=NSC2=N1 | COc1cn2cnsc2n1 | false | CCC1CC2CCCC2C1 | c1cn2cnsc2n1 | 155.182 | 37.416 | 0.7994 | 5 | 0 | 15 | 39.42 |
O=C1CC2CNC(=S)N2N1 | O=C1CC2CNC(=S)N2N1 | true | CC1CC2CCC(C)C2C1 | O=C1CC2CNC(=S)N2N1 | 157.198 | 38.9874 | -1.02 | 2 | 2 | 17 | 44.37 |
NC1=CC(C=C)=CC=C1Cl | C=Cc1ccc(Cl)c(N)c1 | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 153.612 | 45.9554 | 2.5652 | 1 | 1 | 18 | 26.02 |
O=C1SN2C=CCNC2=N1 | O=c1nc2n(s1)C=CCN2 | false | CC1CC2CCCCC2C1 | O=c1nc2n(s1)C=CCN2 | 155.182 | 40.1937 | 0.201 | 5 | 1 | 15 | 46.92 |
CCC1=CC(CC=O)=CS1 | CCc1cc(CC=O)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 154.234 | 43.465 | 2.0519 | 2 | 0 | 20 | 17.07 |
CC=CC1=C(C)NSC1=O | CC=Cc1c(C)[nH]sc1=O | false | CCCC1C(C)CCC1C | O=c1cc[nH]s1 | 155.222 | 44.3847 | 1.77792 | 2 | 1 | 19 | 32.86 |
NC(=N)COC1=CSC=C1 | N=C(N)COc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 156.21 | 41.7281 | 1.06287 | 3 | 2 | 18 | 59.1 |
CN=C1OC=C(Cl)C(N)=N1 | CN=c1nc(N)c(Cl)co1 | false | CCC1CCC(C)C(C)C1 | N=c1nccco1 | 159.576 | 37.4124 | 0.4407 | 4 | 1 | 16 | 64.41 |
CON=CC1=CC(N)=CS1 | CON=Cc1cc(N)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.21 | 43.3344 | 1.3106 | 4 | 1 | 18 | 47.61 |
COC1=C2SC=CC2=CS1 | COc1scc2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2cscc2s1 | 170.258 | 46.254 | 2.9714 | 3 | 0 | 16 | 9.23 |
NC(=S)N1NCCCC1=C | C=C1CCCNN1C(N)=S | false | CC(C)C1CCCCC1C | C=C1CCCNN1 | 157.242 | 45.0011 | 0.3441 | 2 | 2 | 21 | 41.29 |
CC1=C2OC=NC2=C(O)S1 | Cc1sc(O)c2ncoc12 | false | CC1CC(C)C2CCCC12 | c1nc2cscc2o1 | 155.178 | 38.2878 | 1.90332 | 4 | 1 | 15 | 46.26 |
NC(=S)NC=NC(=C)C#N | C=C(C#N)N=CNC(N)=S | false | CCC(C)CCCC(C)C | 154.198 | 43.1661 | -0.11482 | 3 | 2 | 16 | 74.2 | |
CC1C=C(CS1(=O)=O)C=O | CC1C=C(C=O)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CC1 | 160.194 | 37.3958 | -0.0714 | 3 | 0 | 18 | 51.21 |
CCN(NC)S(=O)(=O)OC | CCN(NC)S(=O)(=O)OC | true | CCC(CC)C(C)(C)CC | 168.218 | 37.3685 | -0.6661 | 4 | 1 | 22 | 58.64 | |
COC(C)(C)C1=CSC=C1 | COC(C)(C)c1ccsc1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 156.25 | 44.354 | 2.6296 | 2 | 0 | 22 | 9.23 |
O=S1(=O)NCCCON=C1 | O=S1(=O)C=NOCCCN1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=NOCCCN1 | 164.186 | 35.9835 | -0.7306 | 4 | 1 | 18 | 67.76 |
CC=C(C)NC(=S)NC=O | CC=C(C)NC(=S)NC=O | true | CCCC(C)CC(C)CC | 158.226 | 44.3644 | 0.5306 | 2 | 2 | 20 | 41.13 | |
CC1CCN(N)S(=O)(=O)N1 | CC1CCN(N)S(=O)(=O)N1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)NCCCN1 | 165.218 | 37.0279 | -1.2113 | 3 | 2 | 21 | 75.43 |
OC(CC1=NN=NS1)C#C | C#CC(O)Cc1nnns1 | false | CCC(C)CC1CCCC1 | c1nnns1 | 155.182 | 36.2478 | -0.5303 | 5 | 1 | 15 | 58.9 |
CCCCC(=C)S(O)(=O)=O | C=C(CCCC)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 164.226 | 40.2136 | 1.5781 | 2 | 1 | 22 | 54.37 | |
NS(=O)(=O)CC(=C)C1CN1 | C=C(CS(N)(=O)=O)C1CN1 | false | CC(CC(C)(C)C)C1CC1 | C1CN1 | 162.214 | 38.9049 | -1.1971 | 3 | 2 | 20 | 82.1 |
CC12NS(=O)(=O)CC1C2N | CC12NS(=O)(=O)CC1C2N | true | CC1C2CC(C)(C)CC12C | O=S1(=O)CC2CC2N1 | 162.214 | 36.7929 | -1.3648 | 3 | 2 | 20 | 72.19 |
CC1=CNC(CC#N)=C1Cl | Cc1c[nH]c(CC#N)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 154.6 | 39.8567 | 2.0426 | 1 | 1 | 17 | 39.58 |
C=CN1C=NC2=C1SC=N2 | C=Cn1cnc2ncsc21 | false | CCC1CCC2CCCC12 | c1nc2ncsc2[nH]1 | 151.194 | 41.792 | 1.5933 | 4 | 0 | 15 | 30.71 |
CN=CN(C)C(=S)NC=O | CN=CN(C)C(=S)NC=O | true | CCCC(C)C(C)CCC | 159.214 | 43.9767 | -0.3928 | 3 | 1 | 19 | 44.7 | |
COC(=C)C1=CSC(=N)N1 | C=C(OC)c1csc(=N)[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 156.21 | 40.5674 | 1.17277 | 3 | 2 | 18 | 48.87 |
CN1N(C)C(C)=C(Cl)C1=N | Cc1c(Cl)c(=N)n(C)n1C | false | CC1C(C)C(C)C(C)C1C | N=c1cc[nH][nH]1 | 159.62 | 39.9857 | 0.80489 | 3 | 1 | 20 | 33.71 |
NC1=C2CNC2=C(CO)S1 | Nc1sc(CO)c2c1CN2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CN2 | 156.21 | 41.9809 | 0.7481 | 4 | 3 | 18 | 58.28 |
O=S1(=O)CNCC=C1C#C | C#CC1=CCNCS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)C=CCNC1 | 157.194 | 38.7055 | -0.521 | 3 | 1 | 17 | 46.17 |
CC1=CC2(O)CC2S1(=O)=O | CC1=CC2(O)CC2S1(=O)=O | true | CC1CC2(C)CC2C1(C)C | O=S1(=O)C=CC2CC21 | 160.194 | 36.0316 | -0.178 | 3 | 1 | 18 | 54.37 |
C=CC1=CC2=C(S1)N=NS2 | C=Cc1cc2snnc2s1 | false | CCC1CC2CCCC2C1 | c1cc2snnc2s1 | 168.246 | 45.383 | 2.3958 | 4 | 0 | 14 | 25.78 |
OCC1=CN2C=NSC2=C1 | OCc1cc2sncn2c1 | false | CCC1CC2CCCC2C1 | c1cc2sncn2c1 | 154.194 | 38.9918 | 0.8881 | 4 | 1 | 16 | 37.53 |
O=C1CCC2=C(N1)SN=C2 | O=C1CCc2cnsc2N1 | false | CC1CCC2CCCC2C1 | O=C1CCc2cnsc2N1 | 154.194 | 39.0647 | 1.0278 | 3 | 1 | 16 | 41.99 |
CC1=C(SC=C1O)[N+]([O-])=O | Cc1c(O)csc1[N+](=O)[O-] | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 159.166 | 37.3752 | 1.67032 | 4 | 1 | 15 | 63.37 |
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