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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=C(CO)S(=O)(=O)CC1 | NC1=C(CO)S(=O)(=O)CC1 | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCC1 | 163.198 | 36.703 | -1.0325 | 4 | 2 | 19 | 80.39 |
OC1C=CC2OS(=O)(=O)C12 | O=S1(=O)OC2C=CC(O)C21 | false | CC1CCC2CC(C)(C)C12 | O=S1(=O)OC2C=CCC21 | 162.166 | 32.7276 | -0.9857 | 4 | 1 | 16 | 63.6 |
C#CC1CCC2=C1SN=C2 | C#CC1CCc2cnsc21 | false | CCC1CCC2CCCC12 | c1nsc2c1CCC2 | 149.218 | 42.009 | 1.8061 | 2 | 0 | 17 | 12.89 |
CCC(C)C(=C)S(N)(=O)=O | C=C(C(C)CC)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 163.242 | 41.7022 | 0.8347 | 2 | 1 | 23 | 60.16 | |
CN1C=C(Cl)C2=C1N=CS2 | Cn1cc(Cl)c2scnc21 | false | CC1CC(C)C2CCCC12 | c1cc2scnc2[nH]1 | 172.64 | 43.601 | 2.2882 | 3 | 0 | 15 | 17.82 |
CC(C)(C)C(=O)NC(N)=S | CC(C)(C)C(=O)NC(N)=S | true | CC(C)CC(C)C(C)(C)C | 160.242 | 44.3831 | 0.3923 | 2 | 2 | 22 | 55.12 | |
CC1OC(=C)S(=O)(=O)C1=C | C=C1OC(C)C(=C)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1COC(=C)S1(=O)=O | 160.194 | 37.7468 | 0.8048 | 3 | 0 | 18 | 43.37 |
CC12NC(=S)NC1C2C=C | C=CC1C2NC(=S)NC12C | false | CCC1C2CC(C)CC12C | S=C1NC2CC2N1 | 154.238 | 44.7494 | 0.4072 | 1 | 2 | 20 | 24.06 |
C#CC1=NOC2=C1SN=C2 | C#Cc1noc2cnsc12 | false | CCC1CCC2CCCC12 | c1nsc2cnoc12 | 150.162 | 37.616 | 1.2656 | 4 | 0 | 12 | 38.92 |
COC=CC1=C(C)N=NS1 | COC=Cc1snnc1C | false | CCCCC1CCCC1C | c1csnn1 | 156.21 | 40.689 | 1.46362 | 4 | 0 | 18 | 35.01 |
CN1C=CC2=CNSC2=N1 | CN1C=CC2=CNSC2=N1 | true | CC1CCC2CCCC2C1 | C1=CC2=CNSC2=NN1 | 153.21 | 43.1477 | 0.8943 | 4 | 1 | 17 | 27.63 |
C=CN1C=C2SC=CC2=C1 | C=Cn1cc2ccsc2c1 | false | CCC1CC2CCCC2C1 | c1cc2c[nH]cc2s1 | 149.218 | 46.202 | 2.8033 | 2 | 0 | 17 | 4.93 |
COC1=C(N)N=C(S1)C=C | C=Cc1nc(N)c(OC)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 156.21 | 43.1694 | 1.3769 | 4 | 1 | 18 | 48.14 |
NC1CC=CC2=C1SN=N2 | NC1CC=Cc2nnsc21 | false | CC1CCCC2CCCC12 | C1=Cc2nnsc2CC1 | 153.21 | 40.4884 | 0.9548 | 4 | 1 | 17 | 51.8 |
C1OC2=NSC=C2OC=C1 | C1=COc2csnc2OC1 | false | C1CCC2CCCC2CC1 | C1=COc2csnc2OC1 | 155.178 | 37.377 | 1.428 | 4 | 0 | 15 | 31.35 |
NC1=C(NNC=O)C=CS1 | Nc1sccc1NNC=O | false | CCCCC1CCCC1C | c1ccsc1 | 157.198 | 41.5538 | 0.4032 | 4 | 3 | 17 | 67.15 |
CC1C(N)C1C1=CSN=N1 | CC1C(N)C1c1csnn1 | false | CC1C(C)C1C1CCCC1 | c1snnc1C1CC1 | 155.226 | 39.7894 | 0.5987 | 4 | 1 | 19 | 51.8 |
CNC1(CCS1(=O)=O)C#C | C#CC1(NC)CCS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCC1 | 159.21 | 39.0275 | -0.6462 | 3 | 1 | 19 | 46.17 |
CC(C)CN(N)C(=S)NO | CC(C)CN(N)C(=S)NO | true | CCC(C)C(C)CC(C)C | 163.246 | 43.2516 | 0.0818 | 3 | 3 | 23 | 61.52 | |
CN(C=O)N=C1NC=CS1 | CN(C=O)N=c1[nH]ccs1 | false | CCC(C)CC1CCCC1 | N=c1[nH]ccs1 | 157.198 | 38.0597 | -0.0199 | 3 | 1 | 17 | 48.46 |
CC#CC1=CSC(=N1)C#N | CC#Cc1csc(C#N)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 148.19 | 39.381 | 1.38618 | 3 | 0 | 14 | 36.68 |
NS(=O)(=O)CC(C=C)C#N | C=CC(C#N)CS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 160.198 | 37.2742 | -0.39932 | 3 | 1 | 18 | 83.95 | |
CCCC1=C(C)SC(C)=C1 | CCCc1cc(C)sc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 154.278 | 47.788 | 3.31744 | 1 | 0 | 24 | 0 |
CN1NC(=S)N2C=CC=C12 | Cn1[nH]c(=S)n2cccc12 | false | CC1CC(C)C2CCCC12 | S=c1[nH][nH]c2cccn12 | 153.21 | 41.5527 | 1.33539 | 3 | 1 | 17 | 25.13 |
CC1=CSN=C1CON=C | C=NOCc1nscc1C | false | CCCCC1CCCC1C | c1cnsc1 | 156.21 | 41.189 | 1.58372 | 4 | 0 | 18 | 34.48 |
CCOS(=O)(=O)C1(C)CO1 | CCOS(=O)(=O)C1(C)CO1 | true | CCCC(C)(C)C1(C)CC1 | C1CO1 | 166.198 | 34.9028 | 0.0991 | 4 | 0 | 20 | 55.9 |
ClC1=C(C#N)C(=O)NC=C1 | N#Cc1c(Cl)cc[nH]c1=O | false | CCC1C(C)CCCC1C | O=c1cccc[nH]1 | 154.556 | 36.7877 | 0.89998 | 2 | 1 | 13 | 56.65 |
CC(C)C1=CSC(=N)N1N | CC(C)c1csc(=N)n1N | false | CC(C)C1CCC(C)C1C | N=c1[nH]ccs1 | 157.242 | 42.4031 | 0.86627 | 4 | 2 | 21 | 54.8 |
ON=CS(=O)(=O)C(=C)C=C | C=CC(=C)S(=O)(=O)C=NO | false | CCCC(C)(C)C(C)CC | 161.182 | 38.5353 | 0.5184 | 4 | 1 | 17 | 66.73 | |
CON=CCCS(C)(=O)=O | CON=CCCS(C)(=O)=O | true | CCCCCCC(C)(C)C | 165.214 | 39.8288 | 0.0533 | 4 | 0 | 21 | 55.73 | |
NC1=C2CC(C#N)C2=CS1 | N#CC1Cc2c1csc2N | false | CCC1CC2C(C)CCC12 | c1scc2c1CC2 | 150.206 | 40.7894 | 1.49358 | 3 | 1 | 16 | 49.81 |
CNC1=NSN=C1C1CC1 | CNc1nsnc1C1CC1 | false | CCC1CCCC1C1CC1 | c1nsnc1C1CC1 | 155.226 | 41.4307 | 1.4572 | 4 | 1 | 19 | 37.81 |
CC1COC2=CSN=C2C1 | CC1COc2csnc2C1 | false | CC1CCC2CCCC2C1 | c1snc2c1OCCC2 | 155.222 | 40.477 | 1.7141 | 3 | 0 | 19 | 22.12 |
CC1=C(N)SC2=C1NCC2 | Cc1c(N)sc2c1NCC2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)CCN2 | 154.238 | 45.6621 | 1.60672 | 3 | 2 | 20 | 38.05 |
NS(=O)(=O)CC1C=NN=C1 | NS(=O)(=O)CC1C=NN=C1 | true | CC(C)(C)CC1CCCC1 | C1=NN=CC1 | 161.186 | 38.4482 | -1.0387 | 4 | 1 | 17 | 84.88 |
CC1=CC(C)=C(Cl)C(O)=C1 | Cc1cc(C)c(Cl)c(O)c1 | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 156.612 | 42.5908 | 2.66244 | 1 | 1 | 19 | 20.23 |
CC1C2CN1C1=NSC=C21 | CC1C2CN1c1nscc12 | false | CC1C2CC1C1CCCC21 | c1snc2c1C1CN2C1 | 152.222 | 41.663 | 1.4488 | 3 | 0 | 18 | 16.13 |
CC1NCC1OS(C)(=O)=O | CC1NCC1OS(C)(=O)=O | true | CC1CCC1CC(C)(C)C | C1CNC1 | 165.214 | 37.1815 | -0.6771 | 4 | 1 | 21 | 55.4 |
O=S1(=O)COCC(=C1)C#C | C#CC1=CS(=O)(=O)COC1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCOC1 | 158.178 | 36.6548 | -0.094 | 3 | 0 | 16 | 43.37 |
COC1=CC(=C)S(=O)(=O)N1 | C=C1C=C(OC)NS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1C=CNS1(=O)=O | 161.182 | 36.2875 | -0.0791 | 3 | 1 | 17 | 55.4 |
CN(N=C(C)C)C(=S)NO | CC(C)=NN(C)C(=S)NO | false | CCC(C)C(C)CC(C)C | 161.23 | 44.0662 | 0.5777 | 3 | 2 | 21 | 47.86 | |
CC1=C(CNS1(=O)=O)C=O | CC1=C(C=O)CNS1(=O)=O | false | CCC1CCC(C)(C)C1C | O=S1(=O)C=CCN1 | 161.182 | 35.6865 | -0.6077 | 3 | 1 | 17 | 63.24 |
CN1C(=C)NC=CS1(=O)=O | C=C1NC=CS(=O)(=O)N1C | false | CC1CCCC(C)(C)C1C | C=C1NC=CS(=O)(=O)N1 | 160.198 | 38.0985 | -0.2064 | 3 | 1 | 18 | 49.41 |
COCC1=CC(Cl)=C(C)S1 | COCc1cc(Cl)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 176.668 | 44.779 | 2.85632 | 2 | 0 | 19 | 9.23 |
COC1=C(C)N=CS1(=O)=O | COC1=C(C)N=CS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CN=C1 | 161.182 | 37.1208 | 0.2785 | 4 | 0 | 17 | 55.73 |
CC1C=NN2C1CS2(=O)=O | CC1C=NN2C1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=S1(=O)CC2CC=NN21 | 160.198 | 37.0698 | -0.3641 | 3 | 0 | 18 | 49.74 |
CC1(COS(=O)(=O)C1)C=C | C=CC1(C)COS(=O)(=O)C1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCO1 | 162.21 | 38.0428 | 0.5387 | 3 | 0 | 20 | 43.37 |
NC1=C(O)C(Cl)=C(S1)C=C | C=Cc1sc(N)c(O)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 175.64 | 45.4972 | 2.3323 | 3 | 2 | 16 | 46.25 |
CS(=O)(=O)C1(CC=C)CC1 | C=CCC1(S(C)(=O)=O)CC1 | false | CCCC1(C(C)(C)C)CC1 | C1CC1 | 160.238 | 41.6228 | 1.1397 | 2 | 0 | 22 | 34.14 |
CC(C)C(=C)S(=O)(=O)NO | C=C(C(C)C)S(=O)(=O)NO | false | CCC(C)(C)C(C)C(C)C | 165.214 | 37.82 | 0.4647 | 3 | 2 | 21 | 66.4 | |
COC1=C(C)C(=CS1)C#N | COc1scc(C#N)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 153.206 | 40.323 | 1.9368 | 3 | 0 | 17 | 33.02 |
COC1(COS1(=O)=O)C#C | C#CC1(OC)COS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCO1 | 162.166 | 33.4448 | -0.6777 | 4 | 0 | 16 | 52.6 |
CS(=O)(=O)NNC(=O)C=C | C=CC(=O)NNS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 164.186 | 36.3192 | -1.2472 | 3 | 2 | 18 | 75.27 | |
N1C=CC(=C1)C1=NSC=C1 | c1cc(-c2ccsn2)c[nH]1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2ccsn2)c[nH]1 | 150.206 | 41.9007 | 2.1382 | 2 | 1 | 16 | 28.68 |
CC(NCC#C)S(O)(=O)=O | C#CCNC(C)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 163.198 | 37.8463 | -0.557 | 3 | 2 | 19 | 66.4 | |
ON1C(=O)CC2=C1SC=C2 | O=C1Cc2ccsc2N1O | false | CC1CC2CCCC2C1C | O=C1Cc2ccsc2N1 | 155.178 | 37.2955 | 1.0264 | 3 | 1 | 15 | 40.54 |
CC(CO)C1=C(N)SC=C1 | CC(CO)c1ccsc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.238 | 44.2322 | 1.4261 | 3 | 2 | 21 | 46.25 |
O=C1CS(=O)(=O)CCCO1 | O=C1CS(=O)(=O)CCCO1 | true | CC1CCCCC(C)(C)C1 | O=C1CS(=O)(=O)CCCO1 | 164.182 | 34.2298 | -0.6519 | 4 | 0 | 18 | 60.44 |
CNS(=O)(=O)C(=C)CC#N | C=C(CC#N)S(=O)(=O)NC | false | CCCC(C)C(C)(C)CC | 160.198 | 37.3495 | -0.03702 | 3 | 1 | 18 | 69.96 | |
N=C1NS(=O)(=O)C=C1C#C | C#CC1=CS(=O)(=O)NC1=N | false | CCC1CC(C)(C)CC1C | N=C1C=CS(=O)(=O)N1 | 156.166 | 36.6982 | -0.58623 | 3 | 2 | 14 | 70.02 |
NC(=S)NC1C2CNCC12 | NC(=S)NC1C2CNCC21 | false | CC(C)CC1C2CCCC21 | C1NCC2CC12 | 157.242 | 43.5588 | -0.9626 | 2 | 3 | 21 | 50.08 |
CC(OCS(O)(=O)=O)C#C | C#CC(C)OCS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 164.182 | 35.7956 | -0.13 | 3 | 1 | 18 | 63.6 | |
CNC1=C(C)SC(O)=C1Cl | CNc1c(C)sc(O)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 177.656 | 45.2775 | 2.45722 | 3 | 2 | 18 | 32.26 |
O=S1(=O)N=CC2=C1C=CO2 | O=S1(=O)N=Cc2occc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)N=Cc2occc21 | 157.15 | 33.4878 | 0.4008 | 3 | 0 | 13 | 59.64 |
CC1=C(O)NC2=C1SN=N2 | Cc1c(O)[nH]c2nnsc12 | false | CC1CC2CCCC2C1C | c1cc2snnc2[nH]1 | 155.182 | 38.1675 | 1.03342 | 4 | 2 | 15 | 61.8 |
O=C1SN2C(CC2=C1)C#C | C#CC1Cc2cc(=O)sn21 | false | CCC1CC2CC(C)CC12 | O=c1cc2n(s1)CC2 | 151.19 | 40.153 | 0.6402 | 3 | 0 | 15 | 22 |
CC1(C)CC2=C(N1)SN=N2 | CC1(C)Cc2nnsc2N1 | false | CC1(C)CC2CCCC2C1 | C1Cc2nnsc2N1 | 155.226 | 41.3147 | 1.2847 | 4 | 1 | 19 | 37.81 |
NC12CC1C=NNS2(=O)=O | NC12CC1C=NNS2(=O)=O | true | CC1(C)CCCC2CC21C | O=S1(=O)NN=CC2CC21 | 161.186 | 35.5729 | -1.4199 | 4 | 2 | 17 | 84.55 |
CCC1=C(C)SC=C1C=O | CCc1c(C=O)csc1C | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.234 | 43.8215 | 2.43142 | 2 | 0 | 20 | 17.07 |
CCC1=NC(OC)=C(C)S1 | CCc1nc(OC)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 157.238 | 42.781 | 2.02252 | 3 | 0 | 21 | 22.12 |
NCC1=C(NC(=N)S1)C=C | C=Cc1[nH]c(=N)sc1CN | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 155.226 | 42.5068 | 0.65737 | 3 | 3 | 19 | 65.66 |
NC(=O)C1=CS(=O)(=O)NC1 | NC(=O)C1=CS(=O)(=O)NC1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)C=CCN1 | 162.17 | 34.1999 | -1.7114 | 3 | 2 | 16 | 89.26 |
NS(=O)(=O)NNC1CCC1 | NS(=O)(=O)NNC1CCC1 | true | CC(C)(C)CCC1CCC1 | C1CCC1 | 165.218 | 37.0176 | -1.1634 | 3 | 3 | 21 | 84.22 |
O=CC1=CN=C2SNN=C12 | O=Cc1cnc2s[nH]nc1-2 | false | CCC1CCC2CCCC12 | c1cc2n[nH]sc-2n1 | 153.166 | 36.2692 | 0.7835 | 4 | 1 | 13 | 58.64 |
CC1CN2OC(=O)C(Cl)=C12 | CC1Cn2oc(=O)c(Cl)c21 | false | CC1CC2CC(C)C2C1C | O=c1cc2n(o1)CC2 | 159.572 | 36.393 | 1.2118 | 3 | 0 | 16 | 35.14 |
CC1=NC(=O)C2=NSN=C12 | CC1=NC(=O)c2nsnc21 | false | CC1CC(C)C2CCCC12 | O=C1N=Cc2nsnc21 | 153.166 | 36.4505 | 0.5009 | 4 | 0 | 13 | 55.21 |
CC(=N)N1SC=C(N)C1=O | CC(=N)n1scc(N)c1=O | false | CC(C)C1CCC(C)C1C | O=c1ccs[nH]1 | 157.198 | 41.7901 | 0.33727 | 5 | 2 | 17 | 71.87 |
CCOC1=CC(NC)=CS1 | CCOc1cc(NC)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 157.238 | 45.0347 | 2.1885 | 3 | 1 | 21 | 21.26 |
CC1C=CS(=O)(=O)C2CC12 | CC1C=CS(=O)(=O)C2CC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)C=CCC2CC21 | 158.222 | 39.1188 | 0.9531 | 2 | 0 | 20 | 34.14 |
CN1OCCS(=O)(=O)N=C1 | CN1C=NS(=O)(=O)CCO1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)CCONC=N1 | 164.186 | 35.9938 | -0.7785 | 4 | 0 | 18 | 58.97 |
CNC1=C(OC)SC(C)=C1 | CNc1cc(C)sc1OC | false | CCC1CC(C)CC1CC | c1ccsc1 | 157.238 | 45.1547 | 2.10682 | 3 | 1 | 21 | 21.26 |
CCOC=CS(=O)(=O)CO | CCOC=CS(=O)(=O)CO | true | CCCCCC(C)(C)CC | 166.198 | 36.7716 | -0.1413 | 4 | 1 | 20 | 63.6 | |
NCC1=C(SN=C1)C(N)=O | NCc1cnsc1C(N)=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 157.198 | 38.5233 | -0.2993 | 4 | 2 | 17 | 82 |
C1C=CC2C1C1=CSC=C21 | C1=CC2c3cscc3C2C1 | false | C1CC2C(C1)C1CCCC21 | C1=CC2c3cscc3C2C1 | 148.23 | 43.558 | 2.8888 | 1 | 0 | 18 | 0 |
CC(C)C(=O)CS(C)(=O)=O | CC(C)C(=O)CS(C)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 164.226 | 39.5558 | 0.2561 | 3 | 0 | 22 | 51.21 | |
OC1=C(Cl)C=C2CCCN12 | Oc1c(Cl)cc2n1CCC2 | false | CC1CC2CCCC2C1C | c1cc2n(c1)CCC2 | 157.6 | 39.4278 | 1.7933 | 2 | 1 | 18 | 25.16 |
NCC1CCNS(=O)(=O)C1 | NCC1CCNS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCCN1 | 164.23 | 38.9509 | -1.1156 | 3 | 2 | 22 | 72.19 |
CC=C1CN(N)C(=S)N1C | CC=C1CN(N)C(=S)N1C | true | CCC1CC(C)C(C)C1C | C=C1CNC(=S)N1 | 157.242 | 45.0114 | 0.2962 | 2 | 1 | 21 | 32.5 |
OCC1C2C=CC1S2(=O)=O | O=S1(=O)C2C=CC1C2CO | false | CCC1C2CCC1C2(C)C | O=S1(=O)C2C=CC1C2 | 160.194 | 36.2116 | -0.6697 | 3 | 1 | 18 | 54.37 |
CS(=O)(=O)C(=C)C(=O)C#N | C=C(C(=O)C#N)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 159.166 | 34.6038 | -0.36262 | 4 | 0 | 15 | 75 | |
CCCN(C=CC)C(N)=S | CC=CN(CCC)C(N)=S | false | CCCC(CCC)C(C)C | 158.27 | 48.5964 | 1.4756 | 1 | 1 | 24 | 29.26 | |
CC1=C(N)C2=C(SC=C2)S1 | Cc1sc2sccc2c1N | false | CC1CC2CCCC2C1C | c1cc2ccsc2s1 | 169.274 | 48.8514 | 2.85342 | 3 | 1 | 17 | 26.02 |
CCC(N)=CS(=O)(=O)CC | CCC(N)=CS(=O)(=O)CC | true | CCC(C)CC(C)(C)CC | 163.242 | 42.0222 | 0.6312 | 3 | 1 | 23 | 60.16 | |
CC=NOS(=O)(=O)C#CC | CC#CS(=O)(=O)ON=CC | false | CCCCC(C)(C)CCC | 161.182 | 37.6208 | 0.3193 | 4 | 0 | 17 | 55.73 | |
CCON1SC=C(C)C1=N | CCOn1scc(C)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 158.226 | 40.0217 | 0.78599 | 4 | 1 | 20 | 38.01 |
CCC=CN1SN=NC1=O | CCC=Cn1snnc1=O | false | CCCCC1CCCC1C | O=c1nns[nH]1 | 157.198 | 39.79 | 0.5805 | 5 | 0 | 17 | 47.78 |
CCN(C=N)C1=CC=NS1 | CCN(C=N)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 155.226 | 43.9177 | 1.57647 | 3 | 1 | 19 | 39.98 |
CC(=O)CC1=NSC(N)=N1 | CC(=O)Cc1nsc(N)n1 | false | CC(C)CC1CCC(C)C1 | c1ncsn1 | 157.198 | 38.7064 | 0.2518 | 5 | 1 | 17 | 68.87 |
CCC(=C)S(=O)(=O)C(O)=O | C=C(CC)S(=O)(=O)C(=O)O | false | CCC(C)C(C)(C)C(C)C | 164.182 | 36.3756 | 1.0029 | 3 | 1 | 18 | 71.44 | |
CC(N)C1=CC(CO)=CS1 | CC(N)c1cc(CO)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 157.238 | 42.8442 | 1.2601 | 3 | 2 | 21 | 46.25 |
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