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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S1(=O)CN2C=NN=CC12 | O=S1(=O)CN2C=NN=CC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CN2C=NN=CC21 | 159.17 | 36.3978 | -0.9719 | 5 | 0 | 15 | 62.1 |
CCS(=O)(=O)NC1CC1C | CCS(=O)(=O)NC1CC1C | true | CCC(C)(C)CC1CC1C | C1CC1 | 163.242 | 40.1655 | 0.3341 | 2 | 1 | 23 | 46.17 |
CCOC1=C(C)SC(C)=C1 | CCOc1cc(C)sc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 156.25 | 44.962 | 2.76364 | 2 | 0 | 22 | 9.23 |
S=C1NCC=C(CN1)C#N | N#CC1=CCNC(=S)NC1 | false | CCC1CCCC(C)CC1 | S=C1NCC=CCN1 | 153.21 | 42.2994 | -0.08592 | 2 | 2 | 17 | 47.85 |
CCC1C=NNC(=S)N1C | CCC1C=NNC(=S)N1C | true | CCC1CCCC(C)C1C | S=C1NCC=NN1 | 157.242 | 46.0677 | 0.5707 | 2 | 1 | 21 | 27.63 |
NC1=NSC=C1COC=C | C=COCc1csnc1N | false | CCCCC1CCCC1C | c1cnsc1 | 156.21 | 41.5124 | 1.3854 | 4 | 1 | 18 | 48.14 |
CCCC(C)(O)S(O)(=O)=O | CCCC(C)(O)S(=O)(=O)O | false | CCCC(C)(C)C(C)(C)C | 168.214 | 37.0804 | 0.3828 | 3 | 2 | 22 | 74.6 | |
COCS(=O)(=O)C(=C)OC | C=C(OC)S(=O)(=O)COC | false | CCCC(C)(C)C(C)CC | 166.198 | 36.9448 | 0.1227 | 4 | 0 | 20 | 52.6 | |
CC1NC1C1=C(C)C=NS1 | Cc1cnsc1C1NC1C | false | CC1CCCC1C1CC1C | c1cc(C2CN2)sn1 | 154.238 | 42.1897 | 1.48432 | 3 | 1 | 20 | 34.83 |
NN1C(=C)CCOS1(=O)=O | C=C1CCOS(=O)(=O)N1N | false | CC1CCCC(C)(C)C1C | C=C1CCOS(=O)(=O)N1 | 164.186 | 34.6552 | -0.6591 | 4 | 1 | 18 | 72.63 |
CC(N)CC1CNC(=S)N1 | CC(N)CC1CNC(=S)N1 | true | CC(C)CC1CCC(C)C1 | S=C1NCCN1 | 159.258 | 45.7908 | -0.43 | 2 | 3 | 23 | 50.08 |
CN=C1N(O)SC(C)=C1N | CN=c1c(N)c(C)sn1O | false | CCC1C(C)CC(C)C1C | N=c1ccs[nH]1 | 159.214 | 40.1299 | 0.20802 | 5 | 2 | 19 | 63.54 |
CC1=CNC2=C1N=C(N)S2 | Cc1c[nH]c2sc(N)nc12 | false | CC1CC2CCC(C)C2C1 | c1cc2ncsc2[nH]1 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
O1C=CC=NC2=C1C=NS2 | C1=COc2cnsc2N=C1 | false | C1CCC2CCCC2CC1 | C1=COc2cnsc2N=C1 | 152.178 | 40.034 | 1.7515 | 4 | 0 | 14 | 34.48 |
CC1=CC(C(N)=O)=C(O)S1 | Cc1cc(C(N)=O)c(O)s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 157.194 | 39.2387 | 0.86102 | 3 | 2 | 17 | 63.32 |
CCN(O)C(=S)NN1CC1 | CCN(O)C(=S)NN1CC1 | true | CCC(C)C(C)CC1CC1 | C1CN1 | 161.23 | 41.4732 | -0.1974 | 3 | 2 | 21 | 38.51 |
NCC1=COS(=O)(=O)CC1 | NCC1=COS(=O)(=O)CC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CCC=CO1 | 163.198 | 36.6262 | -0.4209 | 4 | 1 | 19 | 69.39 |
CNC(C)C(=O)S(C)(=O)=O | CNC(C)C(=O)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 165.214 | 38.3725 | -0.8345 | 4 | 1 | 21 | 63.24 | |
CC1=C(C)C(Cl)=C(C)N1N | Cc1c(Cl)c(C)n(N)c1C | false | CC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 158.632 | 43.8034 | 1.78056 | 2 | 1 | 21 | 30.95 |
CC1CC2=CSC(O)=C2O1 | CC1Cc2csc(O)c2O1 | false | CC1CC2CCC(C)C2C1 | c1scc2c1CCO2 | 156.206 | 39.7778 | 1.7771 | 3 | 1 | 18 | 29.46 |
CC(C)C1CCNS1(=O)=O | CC(C)C1CCNS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CCCN1 | 163.242 | 40.1655 | 0.3341 | 2 | 1 | 23 | 46.17 |
OCC1=CS(=O)(=O)C2OC12 | O=S1(=O)C=C(CO)C2OC21 | false | CCC1CC(C)(C)C2CC12 | O=S1(=O)C=CC2OC21 | 162.166 | 32.7496 | -0.9841 | 4 | 1 | 16 | 66.9 |
O=COC1CC=CS1(=O)=O | O=COC1CC=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCC1 | 162.166 | 33.6138 | -0.1823 | 4 | 0 | 16 | 60.44 |
CC1=C(C=C(N)S1)C(O)=O | Cc1sc(N)cc1C(=O)O | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 157.194 | 40.4277 | 1.33692 | 3 | 2 | 17 | 63.32 |
C1CC(C=C1)C1=CN=NS1 | C1=CC(c2cnns2)CC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2cnns2)CC1 | 152.222 | 41.024 | 1.9717 | 3 | 0 | 18 | 25.78 |
CCC1=C(N)N(N)C=C1Cl | CCc1c(Cl)cn(N)c1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.62 | 43.3828 | 0.9999 | 3 | 2 | 20 | 56.97 |
CC1C2CC=CC2S1(=O)=O | CC1C2CC=CC2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)CC2CC=CC21 | 158.222 | 39.4168 | 0.748 | 2 | 0 | 20 | 34.14 |
CNCC1CNC(=S)NO1 | CNCC1CNC(=S)NO1 | true | CCCC1CCC(C)CC1 | S=C1NCCON1 | 161.23 | 42.5361 | -1.0163 | 3 | 3 | 21 | 45.32 |
CC#CC1CS(=O)(=O)CO1 | CC#CC1CS(=O)(=O)CO1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCOC1 | 160.194 | 36.9768 | -0.2192 | 3 | 0 | 18 | 43.37 |
CC(C)(C)S(=O)(=O)NC=O | CC(C)(C)S(=O)(=O)NC=O | true | CCCC(C)(C)C(C)(C)C | 165.214 | 37.8725 | -0.1393 | 3 | 1 | 21 | 63.24 | |
CC1=C(OCC=C)SC=N1 | C=CCOc1scnc1C | false | CCCCC1CCCC1C | c1cscn1 | 155.222 | 42.543 | 2.01632 | 3 | 0 | 19 | 22.12 |
CCN1C(=N)SN=C1OC | CCn1c(OC)nsc1=N | false | CCC1CCC(C)C1CC | N=c1[nH]cns1 | 159.214 | 38.1847 | 0.45257 | 5 | 1 | 19 | 50.9 |
COC(CC#N)S(C)(=O)=O | COC(CC#N)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 163.198 | 35.8708 | -0.08282 | 4 | 0 | 19 | 67.16 | |
CCC1(C)C=NNS1(=O)=O | CCC1(C)C=NNS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CC=NN1 | 162.214 | 39.2435 | 0.0739 | 3 | 1 | 20 | 58.53 |
CC1CC1(C)NC(=S)NO | CC1CC1(C)NC(=S)NO | true | CCC(C)CC1(C)CC1C | C1CC1 | 160.242 | 42.8419 | 0.6382 | 2 | 3 | 22 | 44.29 |
N=CN=C1SC=CN1C=O | N=CN=c1sccn1C=O | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 155.182 | 38.8042 | 0.09567 | 4 | 1 | 15 | 58.21 |
CC1=NSC(OC2CC2)=C1 | Cc1cc(OC2CC2)sn1 | false | CC1CCC(CC2CC2)C1 | c1cc(OC2CC2)sn1 | 155.222 | 40.501 | 1.99272 | 3 | 0 | 19 | 22.12 |
CC1CC2CS(=O)(=O)C1N2 | CC1CC2CS(=O)(=O)C1N2 | true | CC1CC2CC1C(C)(C)C2 | O=S1(=O)CC2CCC1N2 | 161.226 | 38.2795 | -0.2611 | 3 | 1 | 21 | 46.17 |
CN(CS(=O)(=O)C=C)C=N | C=CS(=O)(=O)CN(C)C=N | false | CCC(C)CC(C)(C)CC | 162.214 | 40.5305 | 0.04107 | 3 | 1 | 20 | 61.23 | |
CC1C(CO)OCS1(=O)=O | CC1C(CO)OCS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)CCOC1 | 166.198 | 35.2076 | -0.8617 | 4 | 1 | 20 | 63.6 |
C=NN1CC1S(=O)(=O)C#C | C#CS(=O)(=O)C1CN1N=C | false | CCC1CC1C(C)(C)CC | C1CN1 | 158.182 | 37.7958 | -0.7508 | 4 | 0 | 16 | 49.51 |
CN1C(=S)NC2CC1(C)C2 | CN1C(=S)NC2CC1(C)C2 | true | CC1CC2CC(C)(C2)C1C | S=C1NC2CC(C2)N1 | 156.254 | 44.9237 | 0.7274 | 1 | 1 | 22 | 15.27 |
S=C1NCCC2(CN2)CN1 | S=C1NCCC2(CN1)CN2 | false | CC1CCCC2(CC1)CC2 | S=C1NCCC2(CN1)CN2 | 157.242 | 43.9541 | -0.8038 | 2 | 3 | 21 | 46 |
CC1=C2SC=C(N)C2=NN1 | Cc1[nH]nc2c(N)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2n[nH]cc2s1 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
O=C1SN(CCC#N)C=C1 | N#CCCn1ccc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 154.194 | 38.809 | 0.82348 | 4 | 0 | 16 | 45.79 |
CC1=C(CN2CC2)SC=N1 | Cc1ncsc1CN1CC1 | false | CC1CCCC1CC1CC1 | c1ncc(CN2CC2)s1 | 154.238 | 42.128 | 1.26712 | 3 | 0 | 20 | 15.9 |
CN(C(N)=O)C1=CC=NS1 | CN(C(N)=O)c1ccns1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 157.198 | 40.1004 | 0.658 | 3 | 1 | 17 | 59.22 |
CC=CS(=O)(=O)C=NN=C | C=NN=CS(=O)(=O)C=CC | false | CCCCC(C)(C)CCC | 160.198 | 41.7748 | 0.5787 | 4 | 0 | 18 | 58.86 | |
O=S1(=O)OCC2OC1C=C2 | O=S1(=O)OCC2C=CC1O2 | false | CC1(C)CCC2CCC1C2 | O=S1(=O)OCC2C=CC1O2 | 162.166 | 32.6728 | -0.3725 | 4 | 0 | 16 | 52.6 |
CC1COC1C1=NSC=C1 | CC1COC1c1ccsn1 | false | CC1CCC1C1CCCC1 | c1cc(C2CCO2)ns1 | 155.222 | 39.971 | 1.8505 | 3 | 0 | 19 | 22.12 |
CCC#CS(=O)(=O)C1CN1 | CCC#CS(=O)(=O)C1CN1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 159.21 | 38.7775 | -0.2986 | 3 | 1 | 19 | 56.08 |
CNCC1NC(=S)NC1=O | CNCC1NC(=S)NC1=O | true | CCCC1CC(C)CC1C | O=C1CNC(=S)N1 | 159.214 | 41.5911 | -1.4213 | 3 | 3 | 19 | 53.16 |
CC1=C2OC(CO)C2=CS1 | Cc1scc2c1OC2CO | false | CCC1CC2C(C)CCC12 | c1scc2c1CO2 | 156.206 | 39.5108 | 1.48232 | 3 | 1 | 18 | 29.46 |
CNC(=N)C1=CC(C)=NS1 | CNC(=N)c1cc(C)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 155.226 | 42.7394 | 0.99629 | 3 | 2 | 19 | 48.77 |
OC1CC(=N)NS(=O)(=O)C1 | N=C1CC(O)CS(=O)(=O)N1 | false | CC1CC(C)CC(C)(C)C1 | N=C1CCCS(=O)(=O)N1 | 164.186 | 35.273 | -1.35233 | 4 | 3 | 18 | 90.25 |
CC1(O)C(N)C2=CSN=C12 | CC1(O)c2nscc2C1N | false | CC1C2CCCC2C1(C)C | c1snc2c1CC2 | 156.21 | 38.6132 | 0.364 | 4 | 2 | 18 | 59.14 |
CC(C)=C1OCCS1(=O)=O | CC(C)=C1OCCS1(=O)=O | true | CC(C)C1CCCC1(C)C | C=C1OCCS1(=O)=O | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
O=C1N2CC2C2=C1SN=C2 | O=C1c2sncc2C2CN12 | false | CC1C2CCCC2C2CC12 | O=C1c2sncc2C2CN12 | 152.178 | 35.8915 | 0.6536 | 3 | 0 | 14 | 32.97 |
CC1=C(O)C(N)=C(CN)S1 | Cc1sc(CN)c(N)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 158.226 | 43.0246 | 0.80302 | 4 | 3 | 20 | 72.27 |
NC(=S)NC(=N)CCC#C | C#CCCC(=N)NC(N)=S | false | CCCCC(C)CC(C)C | 155.226 | 45.7148 | 0.21027 | 2 | 3 | 19 | 61.9 | |
O1C=C2C3=CSC=C3C2=N1 | c1scc2c1-c1conc1-2 | false | C1CC2C(C1)C1CCCC21 | c1scc2c1-c1conc1-2 | 149.174 | 38.81 | 2.3835 | 3 | 0 | 13 | 26.03 |
OCCC1=CCOS1(=O)=O | O=S1(=O)OCC=C1CCO | false | CCCC1CCCC1(C)C | O=S1(=O)C=CCO1 | 164.182 | 34.6576 | -0.3873 | 4 | 1 | 18 | 63.6 |
CC=CC1OC1S(O)(=O)=O | CC=CC1OC1S(=O)(=O)O | false | CCCC1CC1C(C)(C)C | C1CO1 | 164.182 | 35.0236 | 0.1752 | 3 | 1 | 18 | 66.9 |
CC1C(C)C1(O)S(N)(=O)=O | CC1C(C)C1(O)S(N)(=O)=O | true | CC1C(C)C1(C)C(C)(C)C | C1CC1 | 165.214 | 36.385 | -0.7507 | 3 | 2 | 21 | 80.39 |
NC1=NSC(O)=C1N1CC1 | Nc1nsc(O)c1N1CC1 | false | CC1CCC(C)C1C1CC1 | c1nscc1N1CC1 | 157.198 | 40.4042 | 0.2509 | 5 | 2 | 17 | 62.15 |
CNCC(N)=CS(N)(=O)=O | CNCC(N)=CS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 165.218 | 39.3043 | -1.7056 | 4 | 3 | 21 | 98.21 | |
O=C1C=CSN1C1CNC1 | O=c1ccsn1C1CNC1 | false | CC1CCCC1C1CCC1 | O=c1ccsn1C1CNC1 | 156.21 | 40.4857 | 0.0541 | 4 | 1 | 18 | 34.03 |
OC1C(=O)CC2=NSC=C12 | O=C1Cc2nscc2C1O | false | CC1CC2CCCC2C1C | O=C1Cc2csnc2C1 | 155.178 | 35.7848 | 0.3017 | 4 | 1 | 15 | 50.19 |
COS(=O)(=O)C(C)N1CC1 | COS(=O)(=O)C(C)N1CC1 | true | CCC(C)(C)C(C)C1CC1 | C1CN1 | 165.214 | 36.9638 | -0.3758 | 4 | 0 | 21 | 46.38 |
CN(CC#N)C1=NSC=C1 | CN(CC#N)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 153.21 | 40.997 | 1.10288 | 4 | 0 | 17 | 39.92 |
CC(=O)C1CCNC(=S)N1 | CC(=O)C1CCNC(=S)N1 | true | CC1CCCC(C(C)C)C1 | S=C1NCCCN1 | 158.226 | 42.8224 | -0.1882 | 2 | 2 | 20 | 41.13 |
CCC1C(=O)NNS1(=O)=O | CCC1C(=O)NNS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=C1CS(=O)(=O)NN1 | 164.186 | 34.2772 | -1.2708 | 3 | 2 | 18 | 75.27 |
CCN=C1NC=C(S1)C#N | CCN=c1[nH]cc(C#N)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 153.21 | 39.4887 | 0.86848 | 3 | 1 | 17 | 51.94 |
CC1=CC(COC=C)=NS1 | C=COCc1cc(C)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 155.222 | 41.837 | 2.11162 | 3 | 0 | 19 | 22.12 |
NC1=NC=C(Cl)C(CO)=N1 | Nc1ncc(Cl)c(CO)n1 | false | CCC1CC(C)CCC1C | c1cncnc1 | 159.576 | 37.3772 | 0.2045 | 4 | 2 | 16 | 72.03 |
C1C=COC1C1=NC=CS1 | C1=COC(c2nccs2)C1 | false | C1CCC(C2CCCC2)C1 | C1=COC(c2nccs2)C1 | 153.206 | 39.697 | 2.1182 | 3 | 0 | 17 | 22.12 |
CCC(=C)C1=C(C)SN=N1 | C=C(CC)c1nnsc1C | false | CCC(C)C1CCCC1C | c1csnn1 | 154.238 | 43.971 | 2.26972 | 3 | 0 | 20 | 25.78 |
O=S(=O)(CC1CN1)N1CC1 | O=S(=O)(CC1CN1)N1CC1 | true | CC(C)(CC1CC1)C1CC1 | O=S(=O)(CC1CN1)N1CC1 | 162.214 | 37.1505 | -1.3964 | 3 | 1 | 20 | 59.09 |
OC1=C(NC2CC2)SN=N1 | Oc1nnsc1NC1CC1 | false | CC1CCCC1CC1CC1 | c1nnsc1NC1CC1 | 157.198 | 38.2185 | 0.818 | 5 | 2 | 17 | 58.04 |
O=S1(=O)CC2C3CN(C3)C12 | O=S1(=O)CC2C3CN(C3)C21 | false | CC1(C)CC2C3CC(C3)C21 | O=S1(=O)CC2C3CN(C3)C21 | 159.21 | 36.1278 | -0.6975 | 3 | 0 | 19 | 37.38 |
COC1=NSC(C)=C1C#C | C#Cc1c(OC)nsc1C | false | CCC1CCC(C)C1CC | c1cnsc1 | 153.206 | 41.338 | 1.44142 | 3 | 0 | 17 | 22.12 |
CC1=C(Cl)C(O)=COC1=N | Cc1c(Cl)c(O)coc1=N | false | CC1CCC(C)C(C)C1C | N=c1cccco1 | 159.572 | 35.9745 | 1.42649 | 3 | 2 | 16 | 57.22 |
CN1CC1C1=CC(Cl)=CO1 | CN1CC1c1cc(Cl)co1 | false | CC1CCC(C2CC2C)C1 | c1coc(C2CN2)c1 | 157.6 | 39.089 | 1.9195 | 2 | 0 | 18 | 16.15 |
CC1C(C)S(=O)(=O)CC1=O | CC1C(=O)CS(=O)(=O)C1C | false | CC1CC(C)(C)C(C)C1C | O=C1CCS(=O)(=O)C1 | 162.21 | 37.4198 | 0.0085 | 3 | 0 | 20 | 51.21 |
OC1=C(SC=C1C=C)C#N | C=Cc1csc(C#N)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 151.19 | 40.7898 | 1.96838 | 3 | 1 | 15 | 44.02 |
CC1CN1C1=C(N)C=NS1 | CC1CN1c1sncc1N | false | CC1CCCC1C1CC1C | c1cc(N2CC2)sn1 | 155.226 | 43.3344 | 0.9338 | 4 | 1 | 19 | 41.92 |
NN1C2CC2C(=C)S1(=O)=O | C=C1C2CC2N(N)S1(=O)=O | false | CC1C2CC2C(C)C1(C)C | C=C1C2CC2NS1(=O)=O | 160.198 | 35.9812 | -0.5923 | 3 | 1 | 18 | 63.4 |
OC1=C(Cl)C=C2C=CON12 | Oc1c(Cl)cc2ccon12 | false | CC1CC2CCCC2C1C | c1cc2ccon2c1 | 157.556 | 36.3378 | 1.8913 | 3 | 1 | 14 | 37.78 |
CC1=NCS(=O)(=O)CCN1 | CC1=NCS(=O)(=O)CCN1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CCNC=NC1 | 162.214 | 39.7655 | -0.6197 | 4 | 1 | 20 | 58.53 |
S=C1NC=CC2=CCON12 | S=C1NC=CC2=CCON12 | true | CC1CCCC2CCCC12 | S=C1NC=CC2=CCON12 | 154.194 | 40.7477 | 0.5193 | 2 | 1 | 16 | 24.5 |
CCC1NCCCS1(=O)=O | CCC1NCCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCNC1 | 163.242 | 40.4855 | 0.1306 | 3 | 1 | 23 | 46.17 |
CCCS(=O)(=O)CC(C)O | CCCS(=O)(=O)CC(C)O | true | CCCC(C)(C)CC(C)C | 166.242 | 40.6256 | 0.192 | 3 | 1 | 24 | 54.37 | |
NS(=O)(=O)C(CC=O)C=C | C=CC(CC=O)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 163.198 | 37.7732 | -0.5815 | 3 | 1 | 19 | 77.23 | |
CN(C)C1=C(N)NSC1=O | CN(C)c1c(N)[nH]sc1=O | false | CC(C)C1C(C)CCC1C | O=c1cc[nH]s1 | 159.214 | 43.6791 | 0.0846 | 4 | 2 | 19 | 62.12 |
NCC1=NOC2=C1SC=N2 | NCc1noc2ncsc12 | false | CCC1CCC2CCCC12 | c1nc2oncc2s1 | 155.182 | 37.5724 | 0.743 | 5 | 1 | 15 | 64.94 |
CN(C=O)C=CS(N)(=O)=O | CN(C=O)C=CS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 164.186 | 36.0742 | -1.1657 | 3 | 1 | 18 | 80.47 | |
CC(N)C1=CCOS1(=O)=O | CC(N)C1=CCOS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)C=CCO1 | 163.198 | 36.6042 | -0.4225 | 4 | 1 | 19 | 69.39 |
O=S1(=O)NC2C=CCNC12 | O=S1(=O)NC2C=CCNC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)NC2C=CCNC21 | 160.198 | 36.7742 | -1.2265 | 3 | 2 | 18 | 58.2 |
CC1=C(Cl)C2=C(CCN2)S1 | Cc1sc2c(c1Cl)NCC2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)CCN2 | 173.668 | 46.2597 | 2.67792 | 2 | 1 | 18 | 12.03 |
O=S1(=O)CON=CC2NC12 | O=S1(=O)CON=CC2NC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)CON=CC2NC21 | 162.17 | 34.0755 | -1.3274 | 5 | 1 | 16 | 77.67 |
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