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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNCC1NS(=O)(=O)C1C | CNCC1NS(=O)(=O)C1C | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 164.23 | 39.2322 | -1.1041 | 3 | 2 | 22 | 58.2 |
CN1C(=S)N2CC2(C)C1=C | C=C1N(C)C(=S)N2CC12C | false | CC1C(C)C2CC2(C)C1C | C=C1NC(=S)N2CC12 | 154.238 | 44.612 | 0.8047 | 1 | 0 | 20 | 6.25 |
CNC1=C(SC=N1)N1CC1 | CNc1ncsc1N1CC1 | false | CCC1CCCC1C1CC1 | c1ncc(N2CC2)s1 | 155.226 | 43.8737 | 1.0048 | 4 | 1 | 19 | 27.93 |
OCC#CC1=CC(Cl)=CN1 | OCC#Cc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 155.584 | 39.7665 | 1.0119 | 1 | 2 | 16 | 36.02 |
CC(=CC1=CSC=N1)C#N | CC(C#N)=Cc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 150.206 | 41.378 | 2.06998 | 3 | 0 | 16 | 36.68 |
CC1NCS(=O)(=O)N2CC12 | CC1NCS(=O)(=O)N2CC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)CNCC2CN21 | 162.214 | 36.8785 | -1.0504 | 3 | 1 | 20 | 49.18 |
C1CC1ON=C1NN=CS1 | c1n[nH]c(=NOC2CC2)s1 | false | C1CCC(CCC2CC2)C1 | c1n[nH]c(=NOC2CC2)s1 | 157.198 | 36.1347 | 0.4659 | 4 | 1 | 17 | 50.27 |
CC1CC1C(O)S(O)(=O)=O | CC1CC1C(O)S(=O)(=O)O | false | CC1CC1C(C)C(C)(C)C | C1CC1 | 166.198 | 34.8264 | -0.1514 | 3 | 2 | 20 | 74.6 |
NCC1=CC2=C(O1)N=NS2 | NCc1cc2snnc2o1 | false | CCC1CC2CCCC2C1 | c1cc2snnc2o1 | 155.182 | 37.5724 | 0.743 | 5 | 1 | 15 | 64.94 |
C1CC2C(C1)C1=NSN=C21 | C1CC2c3nsnc3C2C1 | false | C1CC2C(C1)C1CCCC21 | C1CC2c3nsnc3C2C1 | 152.222 | 39.242 | 1.9028 | 3 | 0 | 18 | 25.78 |
CC1=C2C3CC(C3)C2=NS1 | Cc1snc2c1C1CC2C1 | false | CC1CCC2C3CC(C3)C12 | c1snc2c1C1CC2C1 | 151.234 | 41.567 | 2.42612 | 2 | 0 | 19 | 12.89 |
CC=CC#CC1=NC=CS1 | CC=CC#Cc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 149.218 | 43.806 | 2.0707 | 2 | 0 | 17 | 12.89 |
CN=C1SC(CO)=CN1N | CN=c1sc(CO)cn1N | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 159.214 | 39.8692 | -0.7138 | 5 | 2 | 19 | 63.54 |
CC(=O)CS(=O)(=O)CC=O | CC(=O)CS(=O)(=O)CC=O | true | CCCC(C)(C)CC(C)C | 164.182 | 35.3988 | -0.8109 | 4 | 0 | 18 | 68.28 | |
COCC1=C(C)OC=C1Cl | COCc1c(Cl)coc1C | false | CCCC1C(C)CCC1C | c1ccoc1 | 160.6 | 39.168 | 2.38782 | 2 | 0 | 19 | 22.37 |
CN1N=CCCNS1(=O)=O | CN1N=CCCNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)NCCC=NN1 | 163.202 | 37.7945 | -0.8579 | 3 | 1 | 19 | 61.77 |
CN=C1NS(=O)(=O)N=C1C | CN=C1NS(=O)(=O)N=C1C | true | CCC1CC(C)(C)CC1C | N=C1C=NS(=O)(=O)N1 | 161.186 | 38.5235 | -0.6764 | 3 | 1 | 17 | 70.89 |
C=C1OCC2OS(=O)(=O)C12 | C=C1OCC2OS(=O)(=O)C12 | true | CC1CCC2CC(C)(C)C12 | C=C1OCC2OS(=O)(=O)C12 | 162.166 | 32.6728 | -0.3725 | 4 | 0 | 16 | 52.6 |
NC1=NSC(=N1)C#CCO | Nc1nsc(C#CCO)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 155.182 | 38.2852 | -0.5359 | 5 | 2 | 15 | 72.03 |
CC1=C(N)C(Cl)=C(C)N1O | Cc1c(N)c(Cl)c(C)n1O | false | CC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 160.604 | 40.5129 | 1.57784 | 3 | 2 | 19 | 51.18 |
OCC1C2C=NNC(=S)N12 | OCC1C2C=NNC(=S)N21 | false | CCC1C2CCCC(C)C12 | S=C1NN=CC2CN12 | 157.198 | 40.7265 | -1.0946 | 3 | 2 | 17 | 47.63 |
CC1(N)CCC1NC(N)=S | CC1(N)CCC1NC(N)=S | true | CC(C)CC1CCC1(C)C | C1CCC1 | 159.258 | 45.5355 | -0.3006 | 2 | 3 | 23 | 64.07 |
NC1=C2C3CC3NC2=CS1 | Nc1scc2c1C1CC1N2 | false | CC1CCC2CC3CC3C12 | c1scc2c1NC1CC21 | 152.222 | 43.5001 | 1.6117 | 3 | 2 | 18 | 38.05 |
NS(=O)(=O)N1C2COCC12 | NS(=O)(=O)N1C2COCC21 | false | CC(C)(C)C1C2CCCC21 | C1OCC2NC12 | 164.186 | 33.3412 | -1.7271 | 3 | 1 | 18 | 72.4 |
O=C(C1CN1)C1=NC=CS1 | O=C(c1nccs1)C1CN1 | false | CC(C1CCCC1)C1CC1 | O=C(c1nccs1)C1CN1 | 154.194 | 38.2352 | 0.2976 | 4 | 1 | 16 | 51.9 |
CC1=NC(N)=C(S1)C=NO | Cc1nc(N)c(C=NO)s1 | false | CCCC1CC(C)CC1C | c1cscn1 | 157.198 | 40.6439 | 0.84182 | 5 | 2 | 17 | 71.5 |
CC1=C(SC=C1O)N1CC1 | Cc1c(O)csc1N1CC1 | false | CC1CCC(C2CC2)C1C | c1csc(N2CC2)c1 | 155.222 | 42.9338 | 1.58212 | 3 | 1 | 19 | 23.24 |
NCC(O)C1=CNC(=N)S1 | N=c1[nH]cc(C(O)CN)s1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 159.214 | 38.5386 | -0.45223 | 4 | 4 | 19 | 85.89 |
NC1=CC(C#N)=C(S1)C#N | N#Cc1cc(N)sc1C#N | false | CCC1CC(C)CC1CC | c1ccsc1 | 149.178 | 38.1614 | 1.07366 | 4 | 1 | 13 | 73.6 |
CC1=CN=C2N1NC=C2Cl | Cc1cnc2c(Cl)c[nH]n12 | false | CC1CCC2C(C)CCC12 | c1cn2[nH]ccc2n1 | 155.588 | 39.2897 | 1.62422 | 2 | 1 | 16 | 33.09 |
CN(C)C(=S)NN=C(C)C | CC(C)=NNC(=S)N(C)C | false | CC(C)CCC(C)C(C)C | 159.258 | 48.2037 | 0.8183 | 2 | 1 | 23 | 27.63 | |
OCC1=CC(Cl)=CC(=N)O1 | N=c1cc(Cl)cc(CO)o1 | false | CCC1CC(C)CC(C)C1 | N=c1cccco1 | 159.572 | 35.4955 | 0.90477 | 3 | 2 | 16 | 57.22 |
CCN(C=N)S(=O)(=O)OC | CCN(C=N)S(=O)(=O)OC | true | CCC(CC)C(C)(C)CC | 166.202 | 37.0925 | -0.19343 | 4 | 1 | 20 | 70.46 | |
CC=COC1=C(Cl)C=CN1 | CC=COc1[nH]ccc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 157.6 | 41.2447 | 2.5805 | 1 | 1 | 18 | 25.02 |
C=CCC1CCCS1(=O)=O | C=CCC1CCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCCC1 | 160.238 | 41.6228 | 1.1397 | 2 | 0 | 22 | 34.14 |
CC(O)(C#C)S(=O)(=O)NN | C#CC(C)(O)S(=O)(=O)NN | false | CCC(C)(C)C(C)(C)CC | 164.186 | 35.6997 | -1.8788 | 4 | 3 | 18 | 92.42 | |
O=CC#CCC1=CSC=N1 | O=CC#CCc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 151.19 | 39.658 | 0.8879 | 3 | 0 | 15 | 29.96 |
O=S1(=O)C=CC2=C1C=CN2 | O=S1(=O)C=Cc2[nH]ccc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Cc2[nH]ccc21 | 155.178 | 37.0125 | 0.7727 | 2 | 1 | 15 | 49.93 |
CC1CC1C1CNC(=S)N1 | CC1CC1C1CNC(=S)N1 | true | CC1CCC(C2CC2C)C1 | S=C1NCC(C2CC2)N1 | 156.254 | 44.7954 | 0.4887 | 1 | 2 | 22 | 24.06 |
O=S1(=O)N=C2CC=CC2=N1 | O=S1(=O)N=C2C=CCC2=N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)N=C2C=CCC2=N1 | 156.166 | 37.5468 | 0.0867 | 2 | 0 | 14 | 58.86 |
CC#CCC=CS(C)(=O)=O | CC#CCC=CS(C)(=O)=O | true | CCCCCCC(C)(C)C | 158.222 | 42.0508 | 0.9581 | 2 | 0 | 20 | 34.14 | |
CN1C=C2C(OS2(=O)=O)=N1 | Cn1cc2c(n1)OS2(=O)=O | false | CC1CC2CC(C)(C)C2C1 | O=S1(=O)Oc2n[nH]cc21 | 160.154 | 31.0218 | -0.4988 | 5 | 0 | 14 | 61.19 |
ON=CC1=C(C=O)C=CS1 | O=Cc1ccsc1C=NO | false | CCCC1CCCC1CC | c1ccsc1 | 155.178 | 39.087 | 1.3687 | 4 | 1 | 15 | 49.66 |
OC1=C(CC2CO2)C=CS1 | Oc1sccc1CC1CO1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CO2)cs1 | 156.206 | 39.4278 | 1.395 | 3 | 1 | 18 | 32.76 |
COC1CNC1S(C)(=O)=O | COC1CNC1S(C)(=O)=O | true | CCC1CCC1C(C)(C)C | C1CNC1 | 165.214 | 37.4315 | -1.0247 | 4 | 1 | 21 | 55.4 |
CCCNC1=NSC=C1C | CCCNc1nscc1C | false | CCCCC1CCCC1C | c1cnsc1 | 156.254 | 45.6317 | 2.27342 | 3 | 1 | 22 | 24.92 |
CC1=C2NCC2=C(CN)S1 | Cc1sc(CN)c2c1NC2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CN2 | 154.238 | 44.2741 | 1.44072 | 3 | 2 | 20 | 38.05 |
O=CCC1=CC(C=O)=CS1 | O=CCc1cc(C=O)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 154.19 | 39.4745 | 1.302 | 3 | 0 | 16 | 34.14 |
CC1C(O)C2=C1C(=N)SN2 | CC1c2c([nH]sc2=N)C1O | false | CC1CCC2C(C)C(C)C12 | N=c1s[nH]c2c1CC2 | 156.21 | 37.8992 | 0.70617 | 3 | 3 | 18 | 59.87 |
COC(=N)NC1=CC=CS1 | COC(=N)Nc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 156.21 | 42.6774 | 1.74117 | 3 | 2 | 18 | 45.11 |
CN1CC11CS(=O)(=O)C=C1 | CN1CC12C=CS(=O)(=O)C2 | false | CC1CC12CCC(C)(C)C2 | O=S1(=O)C=CC2(CN2)C1 | 159.21 | 38.2878 | -0.3873 | 3 | 0 | 19 | 37.15 |
OCC1=C(NSC1=O)C=C | C=Cc1[nH]sc(=O)c1CO | false | CCC1CCC(C)C1CC | O=c1cc[nH]s1 | 157.194 | 40.9535 | 0.5717 | 3 | 2 | 17 | 53.09 |
COCC1=CC(SN1)=NC | CN=c1cc(COC)[nH]s1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 158.226 | 40.8697 | 0.7531 | 3 | 1 | 20 | 37.38 |
N=C1C(C=O)=CNS1(=O)=O | N=C1C(C=O)=CNS1(=O)=O | true | CCC1CCC(C)(C)C1C | N=C1C=CNS1(=O)=O | 160.154 | 33.9292 | -1.02053 | 4 | 2 | 14 | 87.09 |
O=S1(=O)C2CC3NC1CC23 | O=S1(=O)C2CC3C(CC31)N2 | false | CC1(C)C2CC3CC1C3C2 | O=S1(=O)C2CC3C(CC31)N2 | 159.21 | 36.1435 | -0.5087 | 3 | 1 | 19 | 46.17 |
CC(=O)C1=CC(C)=C(N)S1 | CC(=O)c1cc(C)c(N)s1 | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 155.222 | 43.4729 | 1.84132 | 3 | 1 | 19 | 43.09 |
C=C1C(=O)NC2=C1N=CS2 | C=C1C(=O)Nc2scnc21 | false | CC1CC2CCCC2C1C | C=C1C(=O)Nc2scnc21 | 152.178 | 39.7777 | 1.1084 | 3 | 1 | 14 | 41.99 |
CNC1C(=C)CCS1(=O)=O | C=C1CCS(=O)(=O)C1NC | false | CCC1C(C)CCC1(C)C | C=C1CCS(=O)(=O)C1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 46.17 |
CC1=NSC(CC#N)=C1O | Cc1nsc(CC#N)c1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 154.194 | 37.8328 | 1.2232 | 4 | 1 | 16 | 56.91 |
CNC(=S)N1CCC(N)C1 | CNC(=S)N1CCC(N)C1 | true | CCC(C)C1CCC(C)C1 | C1CCNC1 | 159.258 | 45.8231 | -0.4763 | 2 | 2 | 23 | 41.29 |
C1CC=CC2=CSN=C2C1 | C1=Cc2csnc2CCC1 | false | C1CCC2CCCC2CC1 | C1=Cc2csnc2CCC1 | 151.234 | 44.086 | 2.4926 | 2 | 0 | 19 | 12.89 |
ON=C1NC(=S)NCC=C1 | ON=C1C=CCNC(=S)N1 | false | CCC1CCCCC(C)C1 | N=C1C=CCNC(=S)N1 | 157.198 | 42.0979 | -0.192 | 3 | 3 | 17 | 56.65 |
C1NC2C1NC1=C2SC=N1 | c1nc2c(s1)C1NCC1N2 | false | C1CC2CC3CCC3C2C1 | c1nc2c(s1)C1NCC1N2 | 153.21 | 40.2684 | 0.5815 | 4 | 2 | 17 | 36.95 |
CC1=CC(=NS1)C#CCN | Cc1cc(C#CCN)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 152.222 | 42.7834 | 0.76172 | 3 | 1 | 18 | 38.91 |
CC12C(N)C1ONS2(=O)=O | CC12C(N)C1ONS2(=O)=O | true | CC1C2CCC(C)(C)C12C | O=S1(=O)NOC2CC21 | 164.186 | 33.3089 | -1.6808 | 4 | 2 | 18 | 81.42 |
OC1=C2C(=C)C=NC2=CS1 | C=C1C=Nc2csc(O)c21 | false | CC1CCC2CCC(C)C12 | C=C1C=Nc2cscc21 | 151.19 | 43.1698 | 2.1828 | 3 | 1 | 15 | 32.59 |
C=C(NC(=S)N1CC1)C=O | C=C(C=O)NC(=S)N1CC1 | false | CCC(C)CC(C)C1CC1 | C1CN1 | 156.21 | 42.5107 | -0.1109 | 2 | 1 | 18 | 32.11 |
NC1CC=CN(O)S1(=O)=O | NC1CC=CN(O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)CCC=CN1 | 164.186 | 34.2777 | -0.7904 | 4 | 2 | 18 | 83.63 |
CNCC1=C(Cl)C(N)=CS1 | CNCc1scc(N)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 176.672 | 46.5051 | 1.7031 | 3 | 2 | 19 | 38.05 |
CC=CC(O)C1=NN=CS1 | CC=CC(O)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 156.21 | 39.6828 | 1.1476 | 4 | 1 | 18 | 46.01 |
CC1(CNS1(=O)=O)OC=C | C=COC1(C)CNS1(=O)=O | false | CCCC1(C)CCC1(C)C | O=S1(=O)CCN1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
CC(=C)C1=NC=C(S1)C#N | C=C(C)c1ncc(C#N)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 150.206 | 41.537 | 2.04788 | 3 | 0 | 16 | 36.68 |
NC(=S)N1C2CC2NC1=O | NC(=S)N1C(=O)NC2CC21 | false | CC(C)C1C(C)CC2CC21 | O=C1NC2CC2N1 | 157.198 | 39.3491 | -0.6039 | 2 | 2 | 17 | 58.36 |
CNCS(=O)(=O)C#CC=O | CNCS(=O)(=O)C#CC=O | true | CCCCC(C)(C)CCC | 161.182 | 36.6865 | -1.2621 | 4 | 1 | 17 | 63.24 | |
O=C1NNC(S1)=NC1CC1 | O=c1[nH][nH]c(=NC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | O=c1[nH][nH]c(=NC2CC2)s1 | 157.198 | 37.8754 | -0.1724 | 3 | 2 | 17 | 61.01 |
C=C1CC2=C(NSC2=O)O1 | C=C1Cc2c([nH]sc2=O)O1 | false | CC1CC2CCC(C)C2C1 | C=C1Cc2c([nH]sc2=O)O1 | 155.178 | 38.4117 | 0.885 | 3 | 1 | 15 | 42.09 |
CC(=C)C1=NSC(=N)N1O | C=C(C)c1nsc(=N)n1O | false | CC(C)C1CCC(C)C1C | N=c1[nH]cns1 | 157.198 | 37.8512 | 0.69447 | 5 | 2 | 17 | 61.9 |
C1CC(CO1)C1=NN=NS1 | C1CC(c2nnns2)CO1 | false | C1CCC(C2CCCC2)C1 | C1CC(c2nnns2)CO1 | 157.198 | 35.881 | 0.437 | 5 | 0 | 17 | 47.9 |
CS(=O)(=O)C1CC1N1CC1 | CS(=O)(=O)C1CC1N1CC1 | true | CC(C)(C)C1CC1C1CC1 | C1CC1N1CC1 | 161.226 | 38.6098 | -0.5125 | 3 | 0 | 21 | 37.15 |
CC#CC(N)C1=CN=NS1 | CC#CC(N)c1cnns1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 153.21 | 40.2874 | 0.5612 | 4 | 1 | 17 | 51.8 |
CC(C)=C1CS(=O)(=O)C=C1 | CC(C)=C1C=CS(=O)(=O)C1 | false | CC(C)C1CCC(C)(C)C1 | C=C1C=CS(=O)(=O)C1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
NC1C2NC(=S)NC12C#C | C#CC12NC(=S)NC1C2N | false | CCC12CC(C)CC1C2C | S=C1NC2CC2N1 | 153.21 | 42.1968 | -1.4544 | 2 | 3 | 17 | 50.08 |
CNC1CS(=O)(=O)C1(C)C | CNC1CS(=O)(=O)C1(C)C | true | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCC1 | 163.242 | 40.7135 | -0.2186 | 3 | 1 | 23 | 46.17 |
CNC(=S)NC1=NCCO1 | CNC(=S)NC1=NCCO1 | true | CCC(C)CC1CCCC1 | C1=NCCO1 | 159.214 | 43.0474 | -0.5335 | 3 | 2 | 19 | 45.65 |
CNCC(O)CNC(N)=S | CNCC(O)CNC(N)=S | true | CCCC(C)CCC(C)C | 163.246 | 44.7216 | -1.6001 | 3 | 4 | 23 | 70.31 | |
NC1=CC(N)=C(OC=C)S1 | C=COc1sc(N)cc1N | false | CCCC1CC(C)CC1C | c1ccsc1 | 156.21 | 43.9688 | 1.4348 | 4 | 2 | 18 | 61.27 |
O=CN1C=C2C=CSC2=N1 | O=Cn1cc2ccsc2n1 | false | CCC1CC2CCCC2C1 | c1cc2c[nH]nc2s1 | 152.178 | 39.7585 | 1.1361 | 4 | 0 | 14 | 34.89 |
CON1C(C)=CSC1=NC | CN=c1scc(C)n1OC | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 158.226 | 41.037 | 0.44692 | 4 | 0 | 20 | 26.52 |
CC1CC2=C(N=NS2)C1N | CC1Cc2snnc2C1N | false | CC1CC2CCCC2C1C | C1Cc2nnsc2C1 | 155.226 | 39.7054 | 0.7301 | 4 | 1 | 19 | 51.8 |
NC1=C(C=C)S(=O)(=O)OC1 | C=CC1=C(N)COS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCO1 | 161.182 | 36.2822 | -0.2973 | 4 | 1 | 17 | 69.39 |
CN1CC=C(C)CS1(=O)=O | CC1=CCN(C)S(=O)(=O)C1 | false | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CC=CCN1 | 161.226 | 40.1738 | 0.2079 | 2 | 0 | 21 | 37.38 |
CC1=NC(NO)=CC=C1Cl | Cc1nc(NO)ccc1Cl | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 158.588 | 39.3932 | 1.84452 | 3 | 2 | 17 | 45.15 |
OCC#CC1=CC=C(O)S1 | OCC#Cc1ccc(O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.19 | 39.9476 | 0.7975 | 3 | 2 | 16 | 40.46 |
COC1=NSC(=N1)N(C)C | COc1nsc(N(C)C)n1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 159.214 | 40.788 | 0.6127 | 5 | 0 | 19 | 38.25 |
CC(=O)C1=NC(=NS1)C#C | C#Cc1nsc(C(C)=O)n1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 152.178 | 37.8485 | 0.722 | 4 | 0 | 14 | 42.85 |
ON=C1CCC2=NSC=C12 | ON=C1CCc2nscc21 | false | CCC1CCC2CCCC12 | N=C1CCc2nscc21 | 154.194 | 38.7585 | 1.2676 | 4 | 1 | 16 | 45.48 |
CCOC1C2NC(=S)NC12 | CCOC1C2NC(=S)NC21 | false | CCCC1C2CC(C)CC12 | S=C1NC2CC2N1 | 158.226 | 41.8594 | -0.38 | 2 | 2 | 20 | 33.29 |
CC1OC(=C)S(=O)(=O)C1O | C=C1OC(C)C(O)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1OCCS1(=O)=O | 164.182 | 34.6136 | -0.3905 | 4 | 1 | 18 | 63.6 |
CN(O)C(=S)N1C=CN=C1 | CN(O)C(=S)n1ccnc1 | false | CC(C)C(C)C1CCCC1 | c1c[nH]cn1 | 157.198 | 39.7725 | 0.3371 | 4 | 1 | 17 | 41.29 |
O=C1CC=CCS(=O)(=O)C1 | O=C1CC=CCS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=C1CC=CCS(=O)(=O)C1 | 160.194 | 37.4178 | -0.0698 | 3 | 0 | 18 | 51.21 |
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