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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=NO)C1=NC(N)=CS1 | CC(=NO)c1nc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.198 | 40.5239 | 0.9235 | 5 | 2 | 17 | 71.5 |
CS(=O)(=O)CC(O)C1CN1 | CS(=O)(=O)CC(O)C1CN1 | true | CC(CC(C)(C)C)C1CC1 | C1CN1 | 165.214 | 37.5083 | -1.6363 | 4 | 2 | 21 | 76.31 |
COC(C)=CCNC(N)=S | COC(C)=CCNC(N)=S | true | CCC(C)CCCC(C)C | 160.242 | 45.5541 | 0.3698 | 2 | 2 | 22 | 47.28 | |
NC1=NSN=C1C1COC1 | Nc1nsnc1C1COC1 | false | CC1CCCC1C1CCC1 | c1nsnc1C1COC1 | 157.198 | 37.8814 | 0.2341 | 5 | 1 | 17 | 61.03 |
CON(CS(C)(=O)=O)C=N | CON(C=N)CS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 166.202 | 37.3425 | -0.54103 | 4 | 1 | 20 | 70.46 | |
CCC1=CN=C(S1)C#CC | CC#Cc1ncc(CC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 151.234 | 44.044 | 2.0769 | 2 | 0 | 19 | 12.89 |
ClC1=CN(C=N)N=C1C#C | C#Cc1nn(C=N)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cn[nH]c1 | 153.572 | 39.3537 | 0.97297 | 3 | 1 | 14 | 41.67 |
CCC1=C(O)C(=O)SN1C | CCc1c(O)c(=O)sn1C | false | CCC1C(C)CC(C)C1C | O=c1cc[nH]s1 | 159.21 | 40.6028 | 0.7148 | 4 | 1 | 19 | 42.23 |
CC=CCNC1=NC=CS1 | CC=CCNc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 154.238 | 45.4177 | 2.1311 | 3 | 1 | 20 | 24.92 |
CC=CC1=C(Cl)C=CN1C | CC=Cc1c(Cl)ccn1C | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 155.628 | 45.131 | 2.7116 | 1 | 0 | 20 | 4.93 |
OCC1OCC=CS1(=O)=O | O=S1(=O)C=CCOC1CO | false | CCC1CCCCC1(C)C | O=S1(=O)C=CCOC1 | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
C1CC(=NO1)C1=CC=NS1 | c1cc(C2=NOCC2)sn1 | false | C1CCC(C2CCCC2)C1 | c1cc(C2=NOCC2)sn1 | 154.194 | 39.22 | 1.2675 | 4 | 0 | 16 | 34.48 |
CN(N)C(=S)NC(C)(C)C | CN(N)C(=S)NC(C)(C)C | true | CC(C)C(C)CC(C)(C)C | 161.274 | 47.4371 | 0.4649 | 2 | 2 | 25 | 41.29 | |
O=S1(=O)OCC2(CN2)C=C1 | O=S1(=O)C=CC2(CN2)CO1 | false | CC1(C)CCC2(CC1)CC2 | O=S1(=O)C=CC2(CN2)CO1 | 161.182 | 34.7455 | -0.7979 | 4 | 1 | 17 | 65.31 |
CNC1C(C)ONS1(=O)=O | CNC1C(C)ONS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CCON1 | 166.202 | 35.4502 | -1.215 | 4 | 2 | 20 | 67.43 |
COCCC1=C(O)SC=N1 | COCCc1ncsc1O | false | CCCCC1CCCC1C | c1cscn1 | 159.21 | 39.3588 | 1.0376 | 4 | 1 | 19 | 42.35 |
CS(=O)(=O)C(O)C(=O)C#C | C#CC(=O)C(O)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 162.166 | 34.6906 | -1.4483 | 4 | 1 | 16 | 71.44 | |
CC1=CC(O)=C(S1)C(N)=C | C=C(N)c1sc(C)cc1O | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 155.222 | 43.9422 | 1.69152 | 3 | 2 | 19 | 46.25 |
CN1C(=N)C(=C)N(O)C1=S | C=C1C(=N)N(C)C(=S)N1O | false | CC1C(C)C(C)C(C)C1C | C=C1NC(=S)NC1=N | 157.198 | 40.8532 | 0.39887 | 3 | 2 | 17 | 50.56 |
OCC=CC1=C(O)SC=N1 | OCC=Cc1ncsc1O | false | CCCCC1CCCC1C | c1cscn1 | 157.194 | 39.8986 | 0.8542 | 4 | 2 | 17 | 53.35 |
CNCC(C)CS(C)(=O)=O | CNCC(C)CS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 165.258 | 42.8015 | -0.1135 | 3 | 1 | 25 | 46.17 | |
CON=C1CCCS1(=O)=O | CON=C1CCCS1(=O)=O | true | CCCC1CCCC1(C)C | N=C1CCCS1(=O)=O | 163.198 | 37.4648 | 0.1549 | 4 | 0 | 19 | 55.73 |
CCCC1=CC(=NS1)C#N | CCCc1cc(C#N)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 152.222 | 40.824 | 1.96728 | 3 | 0 | 18 | 36.68 |
CCC(C)C1=C(O)SN=N1 | CCC(C)c1nnsc1O | false | CCC(C)C1CCCC1C | c1csnn1 | 158.226 | 40.2798 | 1.7572 | 4 | 1 | 20 | 46.01 |
NCC1=C(NC=O)C=NS1 | NCc1sncc1NC=O | false | CCCC1CCCC1CC | c1cnsc1 | 157.198 | 39.6921 | 0.1701 | 4 | 2 | 17 | 68.01 |
N=C(N1CC1)S(=O)(=O)C#C | C#CS(=O)(=O)C(=N)N1CC1 | false | CCC(C)(C)C(C)C1CC1 | C1CN1 | 158.182 | 37.0525 | -0.75773 | 3 | 1 | 16 | 61 |
CNC(=S)NC1=CSC=C1 | CNC(=S)Nc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 172.278 | 49.5994 | 1.6643 | 2 | 2 | 18 | 24.06 |
OC=C1OCC2=C1C=CS2 | OC=C1OCc2sccc21 | false | CCC1CCC2CCCC12 | C=C1OCc2sccc21 | 154.19 | 39.7138 | 2.1347 | 3 | 1 | 16 | 29.46 |
CN1C=C2OS(=O)(=O)C2=C1 | Cn1cc2c(c1)S(=O)(=O)O2 | false | CC1CC2CC(C)(C)C2C1 | O=S1(=O)Oc2c[nH]cc21 | 159.166 | 33.2268 | 0.1062 | 4 | 0 | 15 | 48.3 |
CCN1C=NC=C(Cl)C1=N | CCn1cncc(Cl)c1=N | false | CCC1CCCC(C)C1C | N=c1ccnc[nH]1 | 157.604 | 38.7657 | 1.03587 | 3 | 1 | 18 | 41.67 |
ClC1=CN(C=C1)N1CCC1 | Clc1ccn(N2CCC2)c1 | false | CC1CCC(C2CCC2)C1 | c1ccn(N2CCC2)c1 | 156.616 | 42.01 | 1.4832 | 2 | 0 | 19 | 8.17 |
C=CC1=NC2=C(SC=N2)S1 | C=Cc1nc2ncsc2s1 | false | CCC1CC2CCCC2C1 | c1nc2ncsc2s1 | 168.246 | 45.383 | 2.3958 | 4 | 0 | 14 | 25.78 |
O1N=C2C3=CSC=C3C2=N1 | c1scc2c1-c1nonc1-2 | false | C1CC2C(C1)C1CCCC21 | c1scc2c1-c1nonc1-2 | 150.162 | 36.605 | 1.7785 | 4 | 0 | 12 | 38.92 |
CN1C(=C)CC(=O)NC1=S | C=C1CC(=O)NC(=S)N1C | false | CC1CC(C)C(C)C(C)C1 | C=C1CC(=O)NC(=S)N1 | 156.21 | 42.2607 | 0.2367 | 2 | 1 | 18 | 32.34 |
O=CN1CCC2CN2C1=S | O=CN1CCC2CN2C1=S | true | CCC1CCC2CC2C1C | S=C1NCCC2CN12 | 156.21 | 40.479 | -0.1824 | 2 | 0 | 18 | 23.32 |
CC(C)N=C1NN=C(C)S1 | Cc1n[nH]c(=NC(C)C)s1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ncs1 | 157.242 | 41.9007 | 1.08872 | 3 | 1 | 21 | 41.04 |
CC1CNN(C=C1)C(N)=S | CC1C=CN(C(N)=S)NC1 | false | CC1CCC(C(C)C)CC1 | C1=CNNCC1 | 157.242 | 44.9311 | 0.2 | 2 | 2 | 21 | 41.29 |
CC1=C(C)C(C=NN)=CS1 | Cc1scc(C=NN)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 154.238 | 45.5744 | 1.65754 | 3 | 1 | 20 | 38.38 |
O=CN1C2CC2CNC1=S | O=CN1C(=S)NCC2CC21 | false | CCC1C(C)CCC2CC21 | S=C1NCC2CC2N1 | 156.21 | 40.3987 | -0.2786 | 2 | 1 | 18 | 32.34 |
CC(C=CCN)S(N)(=O)=O | CC(C=CCN)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 164.23 | 40.7636 | -0.8217 | 3 | 2 | 22 | 86.18 | |
CC1=CCCN1S(C)(=O)=O | CC1=CCCN1S(C)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=CNCC1 | 161.226 | 39.9238 | 0.5555 | 2 | 0 | 21 | 37.38 |
OS(=O)(=O)C1CC=CCN1 | O=S(=O)(O)C1CC=CCN1 | false | CC(C)(C)C1CCCCC1 | C1=CCNCC1 | 163.198 | 37.0963 | -0.2502 | 3 | 2 | 19 | 66.4 |
CC1=C(SC(C=O)=C1)C=C | C=Cc1sc(C=O)cc1C | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 152.218 | 44.5345 | 2.51202 | 2 | 0 | 18 | 17.07 |
CC1C(CS1(=O)=O)C=NO | CC1C(C=NO)CS1(=O)=O | false | CCCC1CC(C)(C)C1C | O=S1(=O)CCC1 | 163.198 | 37.0173 | -0.1205 | 4 | 1 | 19 | 66.73 |
NCC1=C(C=NO)C=NS1 | NCc1sncc1C=NO | false | CCCC1CCCC1CC | c1cnsc1 | 157.198 | 39.3859 | 0.4099 | 5 | 2 | 17 | 71.5 |
CC(=O)C1=C(O)SC=C1C | CC(=O)c1c(C)csc1O | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 156.206 | 40.7253 | 1.96472 | 3 | 1 | 18 | 37.3 |
O=S1(=O)CC2CCCN2C1 | O=S1(=O)CC2CCCN2C1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2CCCN2C1 | 161.226 | 38.3818 | -0.1633 | 3 | 0 | 21 | 37.38 |
CC(N)=C(CN)S(N)(=O)=O | CC(N)=C(CN)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 165.218 | 39.049 | -1.5762 | 4 | 3 | 21 | 112.2 | |
CC=C(CS(C)(=O)=O)C#C | C#CC(=CC)CS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 158.222 | 42.3008 | 0.6105 | 2 | 0 | 20 | 34.14 | |
ClC1=COC(=C1)C1CCN1 | Clc1coc(C2CCN2)c1 | false | CC1CCC(C2CCC2)C1 | c1coc(C2CCN2)c1 | 157.6 | 39.0787 | 1.9674 | 2 | 1 | 18 | 25.17 |
NC1=C(C2CC2)C(Cl)=CN1 | Nc1[nH]cc(Cl)c1C1CC1 | false | CC1CCC(C)C1C1CC1 | c1cc(C2CC2)c[nH]1 | 156.616 | 42.1901 | 2.1277 | 1 | 2 | 19 | 41.81 |
N=CNC(=S)N1CC1C=O | N=CNC(=S)N1CC1C=O | true | CCCC(C)C1CC1CC | C1CN1 | 157.198 | 41.0754 | -0.64893 | 3 | 2 | 17 | 55.96 |
N=C1NC=C(S1)C#CC#C | C#CC#Cc1c[nH]c(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 148.19 | 40.2354 | 0.54037 | 2 | 2 | 14 | 39.64 |
CC#CC(C)(C)S(C)(=O)=O | CC#CC(C)(C)S(C)(=O)=O | true | CCCC(C)(C)C(C)(C)C | 160.238 | 42.3728 | 0.8329 | 2 | 0 | 22 | 34.14 | |
CCC=CC1=CNC=C1Cl | CCC=Cc1c[nH]cc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 155.628 | 45.1277 | 3.0913 | 0 | 1 | 20 | 15.79 |
CC#CC1=C(N)C(Cl)=CN1 | CC#Cc1[nH]cc(Cl)c1N | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 154.6 | 42.7671 | 1.6217 | 1 | 2 | 17 | 41.81 |
OCC1=CC2=CSC=C2N1 | OCc1cc2cscc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2cscc2[nH]1 | 153.206 | 42.0985 | 1.7217 | 2 | 2 | 17 | 36.02 |
COC1C(CN)NS1(=O)=O | COC1C(CN)NS1(=O)=O | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 166.202 | 35.6949 | -1.7808 | 4 | 2 | 20 | 81.42 |
CC1=C2CC(=O)NC2=NS1 | Cc1snc2c1CC(=O)N2 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2csnc2N1 | 154.194 | 39.1847 | 0.94612 | 3 | 1 | 16 | 41.99 |
S=C1NCC=C2CC=CN12 | S=C1NCC=C2CC=CN12 | true | CC1CCCC2CCCC12 | S=C1NCC=C2CC=CN12 | 152.222 | 44.2797 | 0.9778 | 1 | 1 | 18 | 15.27 |
CC1=C(CC#N)C(=O)SN1 | Cc1[nH]sc(=O)c1CC#N | false | CCCC1C(C)CCC1C | O=c1cc[nH]s1 | 154.194 | 38.9937 | 0.8109 | 3 | 1 | 16 | 56.65 |
C1CC2=CSC=C2C2NC12 | c1scc2c1CCC1NC21 | false | C1CC2CCC3CC3C2C1 | c1scc2c1CCC1NC21 | 151.234 | 42.3047 | 1.7072 | 2 | 1 | 19 | 21.94 |
CC(C)(C)C1=C(N)N=CS1 | CC(C)(C)c1scnc1N | false | CC1CCCC1C(C)(C)C | c1cscn1 | 156.254 | 45.2264 | 2.0228 | 3 | 1 | 22 | 38.91 |
CC=CS(=O)(=O)NC(C)=O | CC=CS(=O)(=O)NC(C)=O | true | CCCC(C)(C)CC(C)C | 163.198 | 37.5505 | -0.0141 | 3 | 1 | 19 | 63.24 | |
NN1C(=C)OC(=C)NC1=S | C=C1NC(=S)N(N)C(=C)O1 | false | CC1CC(C)C(C)C(C)C1 | C=C1NC(=S)NC(=C)O1 | 157.198 | 41.1251 | 0.0092 | 3 | 2 | 17 | 50.52 |
CCC1=CC=NNC(=S)N1 | CCC1=CC=NNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NC=CC=NN1 | 155.226 | 45.7354 | 0.7438 | 2 | 2 | 19 | 36.42 |
CON(C)S(=O)(=O)C=CC | CC=CS(=O)(=O)N(C)OC | false | CCCC(C)(C)C(C)CC | 165.214 | 38.5058 | 0.343 | 3 | 0 | 21 | 46.61 | |
ClC1=CSC2=C1C1CC1C2 | Clc1csc2c1C1CC1C2 | false | CC1CCC2CC3CC3C12 | c1cc2c(s1)CC1CC21 | 170.664 | 43.881 | 3.0611 | 1 | 0 | 17 | 0 |
O=CN1N=CC=CNC1=S | O=CN1N=CC=CNC1=S | true | CCC1CCCCCC1C | S=C1NC=CC=NN1 | 155.182 | 41.2687 | -0.1676 | 3 | 1 | 15 | 44.7 |
CC(N)C1=C(C)C(N)=NS1 | Cc1c(N)nsc1C(C)N | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 157.242 | 43.8658 | 1.05342 | 4 | 2 | 21 | 64.93 |
ClC1=C(Cl)C=CC(=N)C=C1 | N=c1ccc(Cl)c(Cl)cc1 | false | CC1CCC(C)C(C)CC1 | N=c1cccccc1 | 174.03 | 42.3167 | 2.47287 | 1 | 1 | 15 | 23.85 |
CCS(=O)(=O)C(O)C#CC | CC#CC(O)S(=O)(=O)CC | false | CCCC(C)C(C)(C)CC | 162.21 | 38.9176 | -0.2372 | 3 | 1 | 20 | 54.37 | |
ON1C=NCC2=C1SN=C2 | ON1C=NCc2cnsc21 | false | CC1CCCC2CCCC12 | C1=NCc2cnsc2N1 | 155.182 | 38.5755 | 0.8806 | 5 | 1 | 15 | 48.72 |
NN1N=C(SC1=O)C1CC1 | Nn1nc(C2CC2)sc1=O | false | CC1CC(C2CC2)CC1C | O=c1[nH]nc(C2CC2)s1 | 157.198 | 38.4994 | -0.104 | 5 | 1 | 17 | 60.91 |
CC(=C)C1=NN(N)C(=O)S1 | C=C(C)c1nn(N)c(=O)s1 | false | CC(C)C1CC(C)C(C)C1 | O=c1[nH]ncs1 | 157.198 | 41.2324 | 0.0517 | 5 | 1 | 17 | 60.91 |
CCC(C)N=C1NC=CS1 | CCC(C)N=c1[nH]ccs1 | false | CCC(C)CC1CCCC1 | N=c1[nH]ccs1 | 156.254 | 43.9857 | 1.7754 | 2 | 1 | 22 | 28.15 |
CS(=O)(=O)NC1C=NN=C1 | CS(=O)(=O)NC1C=NN=C1 | true | CC(C)(C)CC1CCCC1 | C1=NN=CC1 | 161.186 | 38.7515 | -1.0256 | 4 | 1 | 17 | 70.89 |
C=C1OC=CCOS1(=O)=O | C=C1OC=CCOS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1OC=CCOS1(=O)=O | 162.166 | 34.2368 | 0.3479 | 4 | 0 | 16 | 52.6 |
O=C1CCCC2=C1C=NS2 | O=C1CCCc2sncc21 | false | CC1CCCC2CCCC12 | O=C1CCCc2sncc21 | 153.206 | 39.3825 | 1.6621 | 3 | 0 | 17 | 29.96 |
NC1=CSC(=N1)C(=O)C=C | C=CC(=O)c1nc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 154.194 | 41.0539 | 1.094 | 4 | 1 | 16 | 55.98 |
CCCNC1=CC=C(C)S1 | CCCNc1ccc(C)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.266 | 47.8367 | 2.87842 | 2 | 1 | 23 | 12.03 |
NC(=S)N1CC1C=CC=C | C=CC=CC1CN1C(N)=S | false | CCCCC1CC1C(C)C | C1CN1 | 154.238 | 46.6164 | 0.6564 | 1 | 1 | 20 | 29.03 |
CC1CN1N=CS(C)(=O)=O | CC1CN1N=CS(C)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CN1 | 162.214 | 39.5038 | -0.3216 | 4 | 0 | 20 | 49.51 |
OCCC(=C)S(=O)(=O)C=O | C=C(CCO)S(=O)(=O)C=O | false | CCCC(C)C(C)(C)CC | 164.182 | 36.5131 | -0.5125 | 4 | 1 | 18 | 71.44 | |
COC1(CCS1(=O)=O)OC | COC1(OC)CCS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCC1 | 166.198 | 35.1528 | -0.2485 | 4 | 0 | 20 | 52.6 |
N#CC1=C2SN=CN2C=N1 | N#Cc1ncn2cnsc12 | false | CCC1CCC2CCCC12 | c1ncn2cnsc12 | 150.166 | 35.579 | 0.66248 | 5 | 0 | 12 | 53.98 |
CCON(C=C)S(N)(=O)=O | C=CN(OCC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 166.202 | 36.7692 | -0.4131 | 3 | 1 | 20 | 72.63 | |
CN1NCC(NC1=S)C#C | C#CC1CNN(C)C(=S)N1 | false | CCC1CCC(C)C(C)C1 | S=C1NCCNN1 | 155.226 | 44.1204 | -0.6873 | 2 | 2 | 19 | 27.3 |
CCC1=COC(CO)=C1Cl | CCc1coc(CO)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 160.6 | 39.0188 | 1.9877 | 2 | 1 | 19 | 33.37 |
O=S1(=O)CNCCC2OC12 | O=S1(=O)CNCCC2OC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)CNCCC2OC21 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 58.7 |
NC1CC=CC2=C1SC=C2 | NC1CC=Cc2ccsc21 | false | CC1CCCC2CCCC12 | C1=Cc2ccsc2CC1 | 151.234 | 44.8984 | 2.1648 | 2 | 1 | 19 | 26.02 |
COC(CCO)S(C)(=O)=O | COC(CCO)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 168.214 | 37.3436 | -0.6141 | 4 | 1 | 22 | 63.6 | |
N=C1NCCC=CS1(=O)=O | N=C1NCCC=CS1(=O)=O | true | CC1CCCCCC1(C)C | N=C1NCCC=CS1(=O)=O | 160.198 | 38.4062 | -0.15703 | 3 | 2 | 18 | 70.02 |
OC1=C(CC=C)NC(=O)S1 | C=CCc1[nH]c(=O)sc1O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 157.194 | 40.5055 | 0.8705 | 3 | 2 | 17 | 53.09 |
CCC1(C)OC(C)S1(=O)=O | CCC1(C)OC(C)S1(=O)=O | true | CCC1(C)CC(C)C1(C)C | O=S1(=O)COC1 | 164.226 | 38.1628 | 0.9036 | 3 | 0 | 22 | 43.37 |
C=CC=CC1CCS1(=O)=O | C=CC=CC1CCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCC1 | 158.222 | 41.5288 | 0.9157 | 2 | 0 | 20 | 34.14 |
CNS(=O)(=O)C1=NOC=C1 | CNS(=O)(=O)c1ccon1 | false | CCC(C)(C)C1CCCC1 | c1cnoc1 | 162.17 | 32.7485 | -0.4173 | 4 | 1 | 16 | 72.2 |
COC1=CC(N)=C(S1)C#C | C#Cc1sc(OC)cc1N | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 153.206 | 43.2184 | 1.3202 | 3 | 1 | 17 | 35.25 |
NC(=N)CC1=C(O)SC=N1 | N=C(N)Cc1ncsc1O | false | CC(C)CC1CCCC1C | c1cscn1 | 157.198 | 39.3969 | 0.32717 | 4 | 3 | 17 | 82.99 |
NNS(=O)(=O)C=CCCO | NNS(=O)(=O)C=CCCO | true | CCCCCC(C)(C)CC | 166.202 | 37.0857 | -1.3244 | 4 | 3 | 20 | 92.42 |
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