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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC(=O)N(C)S(C)(=O)=O | CNC(=O)N(C)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 166.202 | 37.0625 | -0.7828 | 3 | 1 | 20 | 66.48 | |
CCNC1=C(C)C(Cl)=CO1 | CCNc1occ(Cl)c1C | false | CCCC1CCC(C)C1C | c1ccoc1 | 159.616 | 42.6187 | 2.67322 | 2 | 1 | 20 | 25.17 |
N=C1SC=C2OCC=CN12 | N=c1scc2n1C=CCO2 | false | CC1CCC2CCCCC12 | N=c1scc2n1C=CCO2 | 154.194 | 38.9887 | 0.89217 | 4 | 1 | 16 | 38.01 |
NC(=O)CC1=CC(Cl)=CO1 | NC(=O)Cc1cc(Cl)co1 | false | CC(C)CC1CCC(C)C1 | c1ccoc1 | 159.572 | 36.6164 | 0.9608 | 2 | 1 | 16 | 56.23 |
NC1CC1CNC(=S)NO | NC1CC1CNC(=S)NO | true | CCC(C)CCC1CC1C | C1CC1 | 161.23 | 41.6053 | -0.8131 | 3 | 4 | 21 | 70.31 |
CC(CO)(C#C)S(O)(=O)=O | C#CC(C)(CO)S(=O)(=O)O | false | CCC(C)(CC)C(C)(C)C | 164.182 | 35.8724 | -0.7416 | 3 | 2 | 18 | 74.6 | |
CN=CNC1=NSC(O)=C1 | CN=CNc1cc(O)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 157.198 | 41.8175 | 0.9187 | 4 | 2 | 17 | 57.51 |
OC1=CC(Cl)=C2CCC2=N1 | Oc1cc(Cl)c2c(n1)CC2 | false | CC1CC(C)C2CCC2C1 | c1cnc2c(c1)CC2 | 155.584 | 38.3198 | 1.5392 | 2 | 1 | 16 | 33.12 |
CNCC=CC1=CSC=C1 | CNCC=Cc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 153.25 | 47.2797 | 1.9807 | 2 | 1 | 21 | 12.03 |
CC#CC(=O)C1=NSC=C1 | CC#CC(=O)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 151.19 | 39.8945 | 1.3491 | 3 | 0 | 15 | 29.96 |
O=S1(=O)CCC1C=CC#N | N#CC=CC1CCS1(=O)=O | false | CCCCC1CCC1(C)C | O=S1(=O)CCC1 | 157.194 | 36.9448 | 0.25328 | 3 | 0 | 17 | 57.93 |
CC=COC1=C(O)SC=N1 | CC=COc1ncsc1O | false | CCCCC1CCCC1C | c1cscn1 | 157.194 | 39.2208 | 1.7611 | 4 | 1 | 17 | 42.35 |
CCN1SC=C(C)C1=NC | CCn1scc(C)c1=NC | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 156.254 | 44.207 | 1.40842 | 3 | 0 | 22 | 17.29 |
CC(C)S(=O)(=O)C(=N)NO | CC(C)S(=O)(=O)C(=N)NO | true | CCC(C)C(C)(C)C(C)C | 166.202 | 36.7047 | -0.27683 | 4 | 3 | 20 | 90.25 | |
CCOC(CC)S(C)(=O)=O | CCOC(CC)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 166.242 | 40.5488 | 0.8036 | 3 | 0 | 24 | 43.37 | |
C=CC1=C(SC=C1)C1CO1 | C=Cc1ccsc1C1CO1 | false | CCC1CCCC1C1CC1 | c1csc(C2CO2)c1 | 152.218 | 43.103 | 2.4624 | 2 | 0 | 18 | 12.53 |
OC1=CC=NC2=C1SC=N2 | Oc1ccnc2ncsc12 | false | CC1CCCC2CCCC12 | c1cnc2ncsc2c1 | 152.178 | 39.0798 | 1.3969 | 4 | 1 | 14 | 46.01 |
CC(O)C(NC(N)=S)C#C | C#CC(NC(N)=S)C(C)O | false | CCC(CC(C)C)C(C)C | 158.226 | 44.2229 | -0.7978 | 2 | 3 | 20 | 58.28 | |
O=CN1CC(C#C)S1(=O)=O | C#CC1CN(C=O)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 159.166 | 34.3108 | -1.21 | 3 | 0 | 15 | 54.45 |
CN1N=CC2=CSC(N)=C12 | Cn1ncc2csc(N)c21 | false | CC1CCC2CCC(C)C12 | c1n[nH]c2cscc12 | 153.21 | 43.0034 | 1.217 | 4 | 1 | 17 | 43.84 |
NC1=C(SN=N1)C(O)C=C | C=CC(O)c1snnc1N | false | CCC(C)C1CCCC1C | c1csnn1 | 157.198 | 39.4782 | 0.3397 | 5 | 2 | 17 | 72.03 |
COC1=CC(O)CS1(=O)=O | COC1=CC(O)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCC1 | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
OCCNCC1=CSC=C1 | OCCNCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 157.238 | 43.1115 | 0.83 | 3 | 2 | 21 | 32.26 |
NN1CC(CCO)S1(=O)=O | NN1CC(CCO)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 166.202 | 35.304 | -1.7435 | 4 | 2 | 20 | 83.63 |
O=C1CCOC2=NSC=C12 | O=C1CCOc2nscc21 | false | CC1CCCC2CCCC12 | O=C1CCOc2nscc21 | 155.178 | 36.5565 | 1.1083 | 4 | 0 | 15 | 39.19 |
CC12CC1CN(N)C(=S)N2 | CC12CC1CN(N)C(=S)N2 | true | CC1CC2CC2(C)CC1C | S=C1NCC2CC2N1 | 157.242 | 43.1391 | -0.1712 | 2 | 2 | 21 | 41.29 |
CC(N)(CN)CS(O)(=O)=O | CC(N)(CN)CS(=O)(=O)O | false | CCC(C)(C)CC(C)(C)C | 168.218 | 38.0624 | -1.4497 | 4 | 3 | 22 | 106.41 | |
CN=C1SNC(C=C)=C1O | C=Cc1[nH]sc(=NC)c1O | false | CCC1CCC(CC)C1C | N=c1cc[nH]s1 | 156.21 | 41.9125 | 0.9553 | 3 | 2 | 18 | 48.38 |
COC1=CSC2=C1C=CS2 | COc1csc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2ccsc2s1 | 170.258 | 46.254 | 2.9714 | 3 | 0 | 16 | 9.23 |
CC1(OCC1O)S(C)(=O)=O | CC1(S(C)(=O)=O)OCC1O | false | CC1CCC1(C)C(C)(C)C | C1COC1 | 166.198 | 35.2076 | -0.8617 | 4 | 1 | 20 | 63.6 |
O1C=CC2C1C1=NSN=C21 | C1=CC2c3nsnc3C2O1 | false | C1CC2C(C1)C1CCCC21 | C1=CC2c3nsnc3C2O1 | 152.178 | 35.616 | 1.2203 | 4 | 0 | 14 | 35.01 |
CCNCC1=CC(O)=CS1 | CCNCc1cc(O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.238 | 43.3645 | 1.5632 | 3 | 2 | 21 | 32.26 |
C=C1CNS(=O)(=O)C11CO1 | C=C1CNS(=O)(=O)C12CO2 | false | CC1CCC(C)(C)C12CC2 | C=C1CNS(=O)(=O)C12CO2 | 161.182 | 34.7455 | -0.7979 | 3 | 1 | 17 | 58.7 |
CC12CS(=O)(=O)OC1C2O | CC12CS(=O)(=O)OC1C2O | true | CC1C2CC(C)(C)CC12C | O=S1(=O)CC2CC2O1 | 164.182 | 32.7736 | -0.9042 | 4 | 1 | 18 | 63.6 |
CC1ON=CC2=NSC=C12 | CC1ON=Cc2nscc21 | false | CC1CCCC2CCCC12 | C1=NOCc2csnc21 | 154.194 | 39.208 | 1.5682 | 4 | 0 | 16 | 34.48 |
N#CC1CN1C1=CN=NS1 | N#CC1CN1c1cnns1 | false | CCC1CC1C1CCCC1 | c1nnsc1N1CC1 | 152.182 | 36.656 | 0.25028 | 5 | 0 | 14 | 52.58 |
CCCN=CN(O)C(N)=S | CCCN=CN(O)C(N)=S | true | CCCCCC(C)C(C)C | 161.23 | 44.0609 | 0.3595 | 3 | 2 | 21 | 61.85 | |
CCN1C2C(N)C2NC1=S | CCN1C(=S)NC2C(N)C21 | false | CCC1C(C)CC2C(C)C12 | S=C1NC2CC2N1 | 157.242 | 43.6651 | -0.7255 | 2 | 2 | 21 | 41.29 |
CC1=C(Cl)C=CN1CC#C | C#CCn1ccc(Cl)c1C | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 153.612 | 43.012 | 2.08312 | 1 | 0 | 18 | 4.93 |
CCC1N(C)C2=CSN=C12 | CCC1c2nscc2N1C | false | CCC1C(C)C2CCCC12 | c1snc2c1NC2 | 154.238 | 43.549 | 2.044 | 3 | 0 | 20 | 16.13 |
OC1=C(OCC#C)SC=N1 | C#CCOc1scnc1O | false | CCCCC1CCCC1C | c1cscn1 | 155.178 | 38.1068 | 0.8607 | 4 | 1 | 15 | 42.35 |
CCCS(=O)(=O)NC(N)=O | CCCS(=O)(=O)NC(N)=O | true | CCCC(C)(C)CC(C)C | 166.202 | 36.7969 | -0.6055 | 3 | 2 | 20 | 89.26 | |
O=S1(=O)C=CN2CC12C#C | C#CC12CN1C=CS2(=O)=O | false | CCC12CC1CCC2(C)C | O=S1(=O)C=CN2CC21 | 155.178 | 36.3298 | -0.4689 | 3 | 0 | 15 | 37.15 |
O=S1(=O)COCC=NN=C1 | O=S1(=O)C=NN=CCOC1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=NN=CCOC1 | 162.17 | 36.7228 | -0.597 | 5 | 0 | 16 | 68.09 |
NCCC1(CC1)S(O)(=O)=O | NCCC1(S(=O)(=O)O)CC1 | false | CCCC1(C(C)(C)C)CC1 | C1CC1 | 165.214 | 37.185 | -0.2444 | 3 | 2 | 21 | 80.39 |
C=CCC1=C(SC=C1)C#C | C#Cc1sccc1CC=C | false | CCCC1CCCC1CC | c1ccsc1 | 148.23 | 46.155 | 2.4579 | 1 | 0 | 18 | 0 |
C=COC=CC1=CN=NS1 | C=COC=Cc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 154.194 | 40.225 | 1.6689 | 4 | 0 | 16 | 35.01 |
CS(=O)(=O)C(=O)C1CCN1 | CS(=O)(=O)C(=O)C1CCN1 | true | CC(C1CCC1)C(C)(C)C | C1CNC1 | 163.198 | 36.2585 | -1.0805 | 4 | 1 | 19 | 63.24 |
CC1=C(C)C(=O)S(=O)(=O)N1 | CC1=C(C)C(=O)S(=O)(=O)N1 | true | CC1CC(C)(C)C(C)C1C | O=C1C=CNS1(=O)=O | 161.182 | 35.4365 | -0.2601 | 3 | 1 | 17 | 63.24 |
CC1C(CO)N1NC(N)=S | CC1C(CO)N1NC(N)=S | true | CCC1C(C)C1CC(C)C | C1CN1 | 161.23 | 42.0959 | -1.2004 | 3 | 3 | 21 | 61.29 |
OC1CNC1S(=O)(=O)C=C | C=CS(=O)(=O)C1NCC1O | false | CCC(C)(C)C1CCC1C | C1CNC1 | 163.198 | 36.9143 | -1.1651 | 4 | 2 | 19 | 66.4 |
COC1=CSC(C)=C1C#C | C#Cc1c(OC)csc1C | false | CCC1CCC(C)C1CC | c1ccsc1 | 152.218 | 43.543 | 2.04642 | 2 | 0 | 18 | 9.23 |
CC1=C2SN=CN2C(O)=C1 | Cc1cc(O)n2cnsc12 | false | CC1CC(C)C2CCCC12 | c1cc2sncn2c1 | 154.194 | 39.4708 | 1.40982 | 4 | 1 | 16 | 37.53 |
NCC1CNCS(=O)(=O)O1 | NCC1CNCS(=O)(=O)O1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CNCCO1 | 166.202 | 35.7169 | -1.7792 | 5 | 2 | 20 | 81.42 |
CC(C)=C(C)C1=NSN=C1 | CC(C)=C(C)c1cnsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsn1 | 154.238 | 43.851 | 2.3514 | 3 | 0 | 20 | 25.78 |
NC1CCNC2=C1SC=C2 | NC1CCNc2ccsc21 | false | CC1CCCC2CCCC12 | c1cc2c(s1)CCCN2 | 154.238 | 44.3541 | 1.5635 | 3 | 2 | 20 | 38.05 |
CCNC1=C(O)C(C)=CS1 | CCNc1scc(C)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 157.238 | 44.8845 | 2.19392 | 3 | 2 | 21 | 32.26 |
COC(=CO)C1=CC=CS1 | COC(=CO)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 156.206 | 41.9338 | 2.2509 | 3 | 1 | 18 | 29.46 |
NN(C=C)S(=O)(=O)C1CO1 | C=CN(N)S(=O)(=O)C1CO1 | false | CCC(C)C(C)(C)C1CC1 | C1CO1 | 164.186 | 34.8832 | -1.0083 | 4 | 1 | 18 | 75.93 |
CNC(=S)N1C=NC=C1O | CNC(=S)n1cncc1O | false | CCC(C)C1CCCC1C | c1c[nH]cn1 | 157.198 | 40.9475 | -0.0589 | 4 | 2 | 17 | 50.08 |
OC1CCC2OC2S1(=O)=O | O=S1(=O)C(O)CCC2OC21 | false | CC1CCC2CC2C1(C)C | O=S1(=O)CCCC2OC21 | 164.182 | 32.8216 | -0.7617 | 4 | 1 | 18 | 66.9 |
C=CC1=C2SC=NN2N=C1 | C=Cc1cnn2ncsc12 | false | CCC1CCC2CCCC12 | c1cc2scnn2n1 | 151.194 | 40.955 | 1.4338 | 4 | 0 | 15 | 30.19 |
CC(CO)C1=NSC(C)=C1 | Cc1cc(C(C)CO)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 157.238 | 42.3518 | 1.54732 | 3 | 1 | 21 | 33.12 |
N#CC1=CC(=NS1)C1CO1 | N#Cc1cc(C2CO2)ns1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CO2)ns1 | 152.178 | 35.522 | 1.08608 | 4 | 0 | 14 | 49.21 |
C#CC1CNC2=NSC=C12 | C#CC1CNc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1CCN2 | 150.206 | 42.1777 | 1.2854 | 3 | 1 | 16 | 24.92 |
CCC=CN1SC=NC1=O | CCC=Cn1scnc1=O | false | CCCCC1CCCC1C | O=c1ncs[nH]1 | 156.21 | 41.995 | 1.1855 | 4 | 0 | 18 | 34.89 |
CC1=NC2=C(S1)C=C(N)N2 | Cc1nc2[nH]c(N)cc2s1 | false | CC1CC2CC(C)CC2C1 | c1cc2scnc2[nH]1 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
C=C1COCC2=C1N=CS2 | C=C1COCc2scnc21 | false | CC1CCCC2CCCC12 | C=C1COCc2scnc21 | 153.206 | 40.804 | 1.6865 | 3 | 0 | 17 | 22.12 |
NC1=NC2=NSC=C2C=C1 | Nc1ccc2csnc2n1 | false | CC1CCC2CCCC2C1 | c1cnc2nscc2c1 | 151.194 | 41.8274 | 1.2735 | 4 | 1 | 15 | 51.8 |
OC1CCCC=CS1(=O)=O | O=S1(=O)C=CCCCC1O | false | CC1CCCCCC1(C)C | O=S1(=O)C=CCCCC1 | 162.21 | 37.9176 | 0.4172 | 3 | 1 | 20 | 54.37 |
NC1=CC2=C(NC=C2Cl)O1 | Nc1cc2c(Cl)c[nH]c2o1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccoc2[nH]1 | 156.572 | 39.9871 | 1.9965 | 2 | 2 | 15 | 54.95 |
C=NN=CCC1=NSC=C1 | C=NN=CCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.21 | 43.859 | 1.372 | 4 | 0 | 17 | 37.61 |
C1CC=CC2=CSN=C2N1 | C1=Cc2csnc2NCC1 | false | C1CCC2CCCC2CC1 | C1=Cc2csnc2NCC1 | 152.222 | 44.2547 | 1.9719 | 3 | 1 | 18 | 24.92 |
O=S1(=O)CNC(=NC1)C#C | C#CC1=NCS(=O)(=O)CN1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)CN=CNC1 | 158.182 | 38.0575 | -1.0489 | 4 | 1 | 16 | 58.53 |
NC1=NN=CC(=O)C=C1Cl | Nc1nncc(=O)cc1Cl | false | CC1CCCC(C)C(C)C1 | O=c1cccnnc1 | 157.56 | 37.7244 | 0.0724 | 4 | 1 | 14 | 68.87 |
CNC(=S)N(C)C(=O)CN | CNC(=S)N(C)C(=O)CN | true | CCC(C)C(C)C(C)CC | 161.23 | 43.4821 | -1.0922 | 3 | 2 | 21 | 58.36 | |
CC(C#N)C1=CC=C(N)S1 | CC(C#N)c1ccc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 152.222 | 42.7594 | 1.95738 | 3 | 1 | 18 | 49.81 |
CC1=C(CNC=O)C=NS1 | Cc1sncc1CNC=O | false | CCCCC1CCCC1C | c1cnsc1 | 156.21 | 39.7547 | 0.69752 | 3 | 1 | 18 | 41.99 |
O=S1(=O)OC(CC#N)C=C1 | N#CCC1C=CS(=O)(=O)O1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCO1 | 159.166 | 33.1628 | 0.14238 | 4 | 0 | 15 | 67.16 |
CNC1CC(C=C)S1(=O)=O | C=CC1CC(NC)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)CCC1 | 161.226 | 40.3695 | -0.095 | 3 | 1 | 21 | 46.17 |
CC(C)(C)CC1=NSN=N1 | CC(C)(C)Cc1nnsn1 | false | CC(C)(C)CC1CCCC1 | c1nnsn1 | 157.242 | 40.863 | 1.5217 | 4 | 0 | 21 | 38.67 |
NC1=CS(=O)(=O)C(=C)C=N1 | C=C1C=NC(N)=CS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | C=C1C=NC=CS1(=O)=O | 158.182 | 38.8222 | -0.2431 | 4 | 1 | 16 | 72.52 |
CC1(C)OC2=NSC(O)=C12 | CC1(C)Oc2nsc(O)c21 | false | CC1CCC2CC(C)(C)C12 | c1snc2c1CO2 | 157.194 | 37.4328 | 1.4762 | 4 | 1 | 17 | 42.35 |
O=CNC=CC1=CN=CS1 | O=CNC=Cc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 154.194 | 40.3477 | 0.8598 | 3 | 1 | 16 | 41.99 |
O=C1NC2=C(S1)C=CCO2 | O=c1[nH]c2c(s1)C=CCO2 | false | CC1CC2CCCCC2C1 | O=c1[nH]c2c(s1)C=CCO2 | 155.178 | 39.4687 | 0.842 | 3 | 1 | 15 | 42.09 |
CCC=CCN(C)C(N)=S | CCC=CCN(C)C(N)=S | true | CCCCCC(C)C(C)C | 158.27 | 48.8464 | 1.128 | 1 | 1 | 24 | 29.26 | |
O=CN1C=NC2=C1SC=N2 | O=Cn1cnc2ncsc21 | false | CCC1CCC2CCCC12 | c1nc2ncsc2[nH]1 | 153.166 | 37.5535 | 0.5311 | 5 | 0 | 13 | 47.78 |
CC1=NN=CN1S(C)(=O)=O | Cc1nncn1S(C)(=O)=O | false | CC1CCCC1C(C)(C)C | c1nnc[nH]1 | 161.186 | 35.0008 | -0.60578 | 5 | 0 | 17 | 64.85 |
NC1=C(Cl)C(=N)N(O1)C=C | C=Cn1oc(N)c(Cl)c1=N | false | CCC1CC(C)C(C)C1C | N=c1cco[nH]1 | 159.576 | 38.3621 | 0.89667 | 4 | 2 | 16 | 67.94 |
CC1C2NCCC2S1(=O)=O | CC1C2NCCC2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)CC2NCCC21 | 161.226 | 38.5775 | -0.4662 | 3 | 1 | 21 | 46.17 |
CC1=C(SC=N1)C(O)C#N | Cc1ncsc1C(O)C#N | false | CCC(C)C1CCCC1C | c1cscn1 | 154.194 | 37.4238 | 1.0085 | 4 | 1 | 16 | 56.91 |
COS(=O)(=O)C(=O)CC=C | C=CCC(=O)S(=O)(=O)OC | false | CCCC(C)C(C)(C)CC | 164.182 | 35.7498 | 0.0653 | 4 | 0 | 18 | 60.44 | |
CCNNC(=S)NOCC | CCNNC(=S)NOCC | true | CCCCC(C)CCCC | 163.246 | 44.1721 | -0.0735 | 3 | 3 | 23 | 45.32 | |
NCC(N)C1CS(=O)(=O)O1 | NCC(N)C1CS(=O)(=O)O1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCO1 | 166.202 | 35.6896 | -1.999 | 5 | 2 | 20 | 95.41 |
CCC1=CS(=O)(=O)CCC1 | CCC1=CS(=O)(=O)CCC1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCCC1 | 160.238 | 41.3948 | 1.4889 | 2 | 0 | 22 | 34.14 |
CNC1=NC2=C(OCC2)S1 | CNc1nc2c(s1)OCC2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)OCC2 | 156.21 | 40.8597 | 1.1197 | 4 | 1 | 18 | 34.15 |
CC1C2CN2C=CS1(=O)=O | CC1C2CN2C=CS1(=O)=O | true | CC1C2CC2CCC1(C)C | O=S1(=O)C=CN2CC2C1 | 159.21 | 38.0158 | -0.0413 | 3 | 0 | 19 | 37.15 |
ClC1=CC(=N)NC(=O)N=C1 | N=c1cc(Cl)cnc(=O)[nH]1 | false | CC1CCC(C)CC(C)C1 | N=c1cccnc(=O)[nH]1 | 157.56 | 35.7224 | -0.09723 | 3 | 2 | 14 | 69.6 |
CCC1=C(Cl)C=C(N)N1N | CCc1c(Cl)cc(N)n1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.62 | 43.3828 | 0.9999 | 3 | 2 | 20 | 56.97 |
S=C1NN=CC2(COC2)N1 | S=C1NN=CC2(COC2)N1 | true | CC1CCCC2(CCC2)C1 | S=C1NN=CC2(COC2)N1 | 157.198 | 40.9114 | -0.7811 | 3 | 2 | 17 | 45.65 |
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