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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CC11NC(=S)NN=C1 | CC1CC12C=NNC(=S)N2 | false | CC1CCCC2(C1)CC2C | S=C1NN=CC2(CC2)N1 | 155.226 | 43.8734 | 0.2285 | 2 | 2 | 19 | 36.42 |
NC1=CSN2C=CCN=C12 | NC1=CSN2C=CCN=C12 | true | CC1CCC2CCCCC12 | C1=CN2SC=CC2=NC1 | 153.21 | 43.1424 | 0.6761 | 4 | 1 | 17 | 41.62 |
CN1SN=C(CC#C)C1=O | C#CCc1nsn(C)c1=O | false | CCCC1CCC(C)C1C | O=c1cns[nH]1 | 154.194 | 39.892 | 0.0175 | 4 | 0 | 16 | 34.89 |
O1C=NC=C1C1=NN=CS1 | c1ncc(-c2nncs2)o1 | false | C1CCC(C2CCCC2)C1 | c1ncc(-c2nncs2)o1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
O=COC=CC1=CN=CS1 | O=COC=Cc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.178 | 38.297 | 1.2868 | 4 | 0 | 15 | 39.19 |
CN=CN(C)S(=O)(=O)C#C | C#CS(=O)(=O)N(C)C=NC | false | CCCC(C)C(C)(C)CC | 160.198 | 39.9318 | -0.5032 | 3 | 0 | 18 | 49.74 | |
CCC(C)C1=CC(Cl)=CN1 | CCC(C)c1cc(Cl)c[nH]1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 157.644 | 44.5087 | 3.1816 | 0 | 1 | 22 | 15.79 |
C1CC2=CSN=C2OC=C1 | C1=COc2nscc2CC1 | false | C1CCC2CCCC2CC1 | C1=COc2nscc2CC1 | 153.206 | 40.203 | 1.9818 | 3 | 0 | 17 | 22.12 |
O=S1(=O)CCNN=C1C#N | N#CC1=NNCCS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)C=NNCC1 | 159.17 | 34.8375 | -1.15852 | 5 | 1 | 15 | 82.32 |
CN(C)C1=CSC(=N1)C#N | CN(C)c1csc(C#N)n1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 153.21 | 41.156 | 1.08078 | 4 | 0 | 17 | 39.92 |
CCCC=CS(=O)(=O)CC | CCCC=CS(=O)(=O)CC | true | CCCCCC(C)(C)CC | 162.254 | 43.5088 | 1.7349 | 2 | 0 | 24 | 34.14 | |
NC1=CC(Cl)=CC=C1C#C | C#Cc1ccc(Cl)cc1N | false | CCC1CCC(C)CC1C | c1ccccc1 | 151.596 | 43.7994 | 1.9035 | 1 | 1 | 16 | 26.02 |
CCN=C1C=CNC=C1Cl | CCN=c1cc[nH]cc1Cl | false | CCCC1CCCCC1C | N=c1cc[nH]cc1 | 156.616 | 41.9067 | 1.5887 | 1 | 1 | 19 | 28.15 |
CCC12CC1S(=O)(=O)CN2 | CCC12CC1S(=O)(=O)CN2 | true | CCC12CCC(C)(C)C1C2 | O=S1(=O)CNC2CC21 | 161.226 | 38.3495 | -0.117 | 3 | 1 | 21 | 46.17 |
C=CCC1NC(=S)NC1=O | C=CCC1NC(=S)NC1=O | true | CCCC1CC(C)CC1C | O=C1CNC(=S)N1 | 156.21 | 42.4784 | -0.0646 | 2 | 2 | 18 | 41.13 |
NCC=CCCS(N)(=O)=O | NCC=CCCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 164.23 | 40.7856 | -0.8201 | 3 | 2 | 22 | 86.18 | |
NN1C2CCC2N(O)C1=S | NN1C(=S)N(O)C2CCC21 | false | CC1C(C)C2CCC2C1C | S=C1NC2CCC2N1 | 159.214 | 39.0599 | -0.3172 | 3 | 2 | 19 | 52.73 |
OCCC1CC1S(O)(=O)=O | O=S(=O)(O)C1CC1CCO | false | CCCC1CC1C(C)(C)C | C1CC1 | 166.198 | 35.1464 | -0.3549 | 3 | 2 | 20 | 74.6 |
N#CC1=CC2=C(O1)C=CS2 | N#Cc1cc2sccc2o1 | false | CCC1CC2CCCC2C1 | c1cc2sccc2o1 | 149.174 | 38.806 | 2.36598 | 3 | 0 | 13 | 36.93 |
N=C1OC2=CSC=C2C=N1 | N=c1ncc2cscc2o1 | false | CC1CCC2CCCC2C1 | N=c1ncc2cscc2o1 | 152.178 | 37.7407 | 1.36877 | 4 | 1 | 14 | 49.88 |
CC1=CCNC(=S)N(N)C1 | CC1=CCNC(=S)N(N)C1 | true | CC1CCCC(C)C(C)C1 | S=C1NCC=CCN1 | 157.242 | 45.2511 | -0.0035 | 2 | 2 | 21 | 41.29 |
CC1=C2C(N)=NSC2=NO1 | Cc1onc2snc(N)c12 | false | CC1CCC2CCC(C)C12 | c1nsc2nocc12 | 155.182 | 38.8304 | 1.17492 | 5 | 1 | 15 | 64.94 |
CC1(CCS1(=O)=O)NN=C | C=NNC1(C)CCS1(=O)=O | false | CCCC1(C)CCC1(C)C | O=S1(=O)CCC1 | 162.214 | 39.4935 | -0.2737 | 4 | 1 | 20 | 58.53 |
CCC(C)C1=C(O)C=CS1 | CCC(C)c1sccc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.25 | 44.6898 | 2.9672 | 2 | 1 | 22 | 20.23 |
CNN1CCCN(O)C1=S | CNN1CCCN(O)C1=S | true | CCC1CCCC(C)C1C | S=C1NCCCN1 | 161.23 | 41.4732 | -0.1974 | 3 | 2 | 21 | 38.74 |
NCCC1=C(Cl)C(O)=CN1 | NCCc1[nH]cc(O)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 160.604 | 40.2259 | 0.8749 | 2 | 3 | 19 | 62.04 |
CC1=CC2=C(N1)SNC2=O | Cc1cc2c(=O)[nH]sc2[nH]1 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]sc2[nH]ccc12 | 154.194 | 41.5334 | 1.22612 | 2 | 2 | 16 | 48.65 |
NC1=NSC(CC#C)=C1O | C#CCc1snc(N)c1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 154.194 | 40.7282 | 0.6066 | 4 | 2 | 16 | 59.14 |
NN=C1SC(O)=CN1C=C | C=Cn1cc(O)sc1=NN | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 157.198 | 40.1112 | 0.1301 | 5 | 2 | 17 | 63.54 |
CC1=C(Cl)C2=C(CCC2)N1 | Cc1[nH]c2c(c1Cl)CCC2 | false | CC1CC2CCCC2C1C | c1cc2c([nH]1)CCC2 | 155.628 | 42.5647 | 2.46522 | 0 | 1 | 20 | 15.79 |
C=C1NS(=O)(=O)NC1C=O | C=C1NS(=O)(=O)NC1C=O | true | CCC1CC(C)(C)CC1C | C=C1CNS(=O)(=O)N1 | 162.17 | 34.1832 | -1.4948 | 3 | 2 | 16 | 75.27 |
CC1=C(C(N)=CS1)[N+]([O-])=O | Cc1scc(N)c1[N+](=O)[O-] | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 158.182 | 40.1228 | 1.54692 | 4 | 1 | 16 | 69.16 |
NC(=S)N1CC(=C)CC1=N | C=C1CC(=N)N(C(N)=S)C1 | false | CC1CC(C)C(C(C)C)C1 | C=C1CNC(=N)C1 | 155.226 | 44.9751 | 0.46917 | 2 | 2 | 19 | 53.11 |
CC1CS(=O)(=O)C=C1C=O | CC1CS(=O)(=O)C=C1C=O | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCC1 | 160.194 | 37.0978 | 0.1337 | 3 | 0 | 18 | 51.21 |
C#CC1=C(N=NS1)N1CC1 | C#Cc1snnc1N1CC1 | false | CCC1CCCC1C1CC1 | c1snnc1N1CC1 | 151.194 | 40.057 | 0.3394 | 4 | 0 | 15 | 28.79 |
CC(=C)S(=O)(=O)C#CC=O | C=C(C)S(=O)(=O)C#CC=O | false | CCCCC(C)(C)C(C)C | 158.178 | 37.5738 | 0.0946 | 3 | 0 | 16 | 51.21 | |
CN(C(N)=S)C1=CON=C1 | CN(C(N)=S)c1cnoc1 | false | CC(C)C(C)C1CCCC1 | c1cnoc1 | 157.198 | 41.6914 | 0.3544 | 3 | 1 | 17 | 55.29 |
CNC1=CN=C(S1)C1CO1 | CNc1cnc(C2CO2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CO2)n1 | 156.21 | 40.3537 | 1.2561 | 4 | 1 | 18 | 37.45 |
CN1CC2(C)NC2S1(=O)=O | CN1CC2(C)NC2S1(=O)=O | true | CC1CC2(C)CC2C1(C)C | O=S1(=O)NCC2NC21 | 162.214 | 36.8785 | -1.0504 | 3 | 1 | 20 | 59.32 |
OC1=CN=C(CC2CC2)S1 | Oc1cnc(CC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | c1csc(CC2CC2)n1 | 155.222 | 40.2068 | 1.8012 | 3 | 1 | 19 | 33.12 |
C(C1COC1)C1=NSN=N1 | C1OCC1Cc1nnsn1 | false | C1CCC(CC2CCC2)C1 | C1OCC1Cc1nnsn1 | 157.198 | 35.717 | 0.122 | 5 | 0 | 17 | 47.9 |
CC#CC1=C2NCC2=CS1 | CC#Cc1scc2c1NC2 | false | CCCC1CCC2CCC12 | c1scc2c1CN2 | 149.218 | 44.1977 | 2.045 | 2 | 1 | 17 | 12.03 |
CCC1=C2CC(N)C2=NS1 | CCc1snc2c1CC2N | false | CCC1CCC2C(C)CC12 | c1snc2c1CC2 | 154.238 | 42.1244 | 1.2614 | 3 | 1 | 20 | 38.91 |
CC1=C(SN=C1N)C(N)=O | Cc1c(N)nsc1C(N)=O | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 157.198 | 39.7813 | 0.13262 | 4 | 2 | 17 | 82 |
CN(O)S(=O)(=O)C=CCN | CN(O)S(=O)(=O)C=CCN | true | CCCCC(C)(C)C(C)C | 166.202 | 36.6637 | -0.8904 | 4 | 2 | 20 | 83.63 | |
O=S1(=O)CC2NC2C=CN1 | O=S1(=O)CC2NC2C=CN1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CC2NC2C=CN1 | 160.198 | 36.7742 | -1.2265 | 3 | 2 | 18 | 68.11 |
CC12CC1N(CC2)C(N)=S | CC12CCN(C(N)=S)C1C2 | false | CC(C)C1CCC2(C)CC12 | C1CC2CC2N1 | 156.254 | 44.6204 | 0.7143 | 1 | 1 | 22 | 29.26 |
NC1CNC2C1NS2(=O)=O | NC1CNC2C1NS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=S1(=O)NC2CCNC21 | 163.202 | 35.6096 | -2.4554 | 4 | 3 | 19 | 84.22 |
CC1=C2N(CC2=O)C(=N)S1 | Cc1sc(=N)n2c1C(=O)C2 | false | CC1CC(C)C2C(C)CC12 | N=c1scc2n1CC2=O | 154.194 | 37.2312 | 0.53379 | 4 | 1 | 16 | 45.85 |
C=C1CCS(=O)(=O)CC1=O | C=C1CCS(=O)(=O)CC1=O | true | CC1CCC(C)(C)CC1C | C=C1CCS(=O)(=O)CC1=O | 160.194 | 37.4178 | -0.0698 | 3 | 0 | 18 | 51.21 |
C#CC1=CSC2=C1OC=C2 | C#Cc1csc2ccoc12 | false | CCC1CCC2CCCC12 | c1cc2sccc2o1 | 148.186 | 42.026 | 2.4756 | 2 | 0 | 14 | 13.14 |
NNS(=O)(=O)CC(O)C=C | C=CC(O)CS(=O)(=O)NN | false | CCC(C)CC(C)(C)CC | 166.202 | 37.3137 | -1.6736 | 4 | 3 | 20 | 92.42 | |
CC(=C)CC1=CNC(=N)S1 | C=C(C)Cc1c[nH]c(=N)s1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 154.238 | 43.0424 | 1.67427 | 2 | 2 | 20 | 39.64 |
OCCNNC1=NSC=C1 | OCCNNc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 159.214 | 40.8252 | 0.0519 | 5 | 3 | 19 | 57.18 |
CNC1=C2N=CSC2=CS1 | CNc1scc2scnc12 | false | CCC1CCC2CCCC12 | c1nc2cscc2s1 | 170.262 | 47.0437 | 2.3995 | 4 | 1 | 16 | 24.92 |
CN1C(=O)SC(N)=C1C=C | C=Cc1c(N)sc(=O)n1C | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 156.21 | 44.0634 | 0.672 | 4 | 1 | 18 | 48.02 |
C=CC1CCC2=C1N=CS2 | C=CC1CCc2scnc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CCC2 | 151.234 | 43.373 | 2.3589 | 2 | 0 | 19 | 12.89 |
NS(=O)(=O)C(=C)CC1CO1 | C=C(CC1CO1)S(N)(=O)=O | false | CC(CC1CC1)C(C)(C)C | C1CO1 | 163.198 | 36.6042 | -0.4225 | 3 | 1 | 19 | 72.69 |
CC(C)C(O)C1=NSN=C1 | CC(C)C(O)c1cnsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsn1 | 158.226 | 39.7068 | 1.2275 | 4 | 1 | 20 | 46.01 |
CNC1CNC=CS1(=O)=O | CNC1CNC=CS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=CNCC1 | 162.214 | 38.9102 | -0.9789 | 4 | 2 | 20 | 58.2 |
CC1CN1C(=S)NC(C)=O | CC(=O)NC(=S)N1CC1C | false | CC(C)CC(C)C1CC1C | C1CN1 | 158.226 | 42.5827 | 0.1115 | 2 | 1 | 20 | 32.11 |
O=C(CC1=NSC=N1)C#C | C#CC(=O)Cc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 152.178 | 37.453 | 0.2829 | 4 | 0 | 14 | 42.85 |
S=C1NCC(CC#C)CN1 | C#CCC1CNC(=S)NC1 | false | CCCC1CCC(C)CC1 | S=C1NCCCN1 | 154.238 | 45.5434 | 0.1036 | 1 | 2 | 20 | 24.06 |
CC12CN1C(=N)OS2(=O)=O | CC12CN1C(=N)OS2(=O)=O | true | CC1CC(C)(C)C2(C)CC12 | N=C1OS(=O)(=O)C2CN12 | 162.17 | 32.8425 | -0.68703 | 4 | 1 | 16 | 70.23 |
CS(=O)(=O)NCC(=C)C#N | C=C(C#N)CNS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 160.198 | 37.5995 | -0.38462 | 3 | 1 | 18 | 69.96 | |
CC(C)CC1=NC(=O)NS1 | CC(C)Cc1nc(=O)[nH]s1 | false | CC(C)CC1CCC(C)C1 | O=c1ncs[nH]1 | 158.226 | 41.2767 | 1.0299 | 3 | 1 | 20 | 45.75 |
NCCN(O)C(=S)N1CC1 | NCCN(O)C(=S)N1CC1 | true | CCCC(C)C(C)C1CC1 | C1CN1 | 161.23 | 41.7179 | -0.7632 | 3 | 2 | 21 | 52.5 |
NC1C2CC=CN2S1(=O)=O | NC1C2CC=CN2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)CC2CC=CN21 | 160.198 | 36.2792 | -0.7974 | 3 | 1 | 18 | 63.4 |
S=C1NNCC2CC(C2)N1 | S=C1NNCC2CC(C2)N1 | true | CC1CCCC2CC(C1)C2 | S=C1NNCC2CC(C2)N1 | 157.242 | 43.3841 | -0.2527 | 2 | 3 | 21 | 36.09 |
CCC1=C(C)C(Cl)=CN1O | CCc1c(C)c(Cl)cn1O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.616 | 40.7415 | 2.24962 | 2 | 1 | 20 | 25.16 |
O=S1(=O)NNCC1N1CC1 | O=S1(=O)NNCC1N1CC1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)NNCC1N1CC1 | 163.202 | 35.4192 | -1.9343 | 4 | 2 | 19 | 61.21 |
CC(=O)COC1=NC=CS1 | CC(=O)COc1nccs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 157.194 | 38.29 | 1.1109 | 4 | 0 | 17 | 39.19 |
O=CCC#CC1=CC=CS1 | O=CCC#Cc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 150.202 | 41.878 | 1.6886 | 2 | 0 | 16 | 17.07 |
CC1OC1C1=NSC(C)=C1 | Cc1cc(C2OC2C)ns1 | false | CC1CCC(C2CC2C)C1 | c1cc(C2CO2)ns1 | 155.222 | 40.139 | 1.91132 | 3 | 0 | 19 | 25.42 |
COC(=C)CC1=NSC=C1 | C=C(Cc1ccsn1)OC | false | CCC(C)CC1CCCC1 | c1cnsc1 | 155.222 | 41.967 | 1.8457 | 3 | 0 | 19 | 22.12 |
CC1=CC=C(C=O)C=C1Cl | Cc1ccc(C=O)cc1Cl | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 154.596 | 41.5765 | 2.46092 | 1 | 0 | 17 | 17.07 |
CCC(NC(=S)NN)C=C | C=CC(CC)NC(=S)NN | false | CCC(C)CC(CC)CC | 159.258 | 47.3328 | 0.2888 | 2 | 3 | 23 | 50.08 | |
CC1(O)C=CC(=C)S1(=O)=O | C=C1C=CC(C)(O)S1(=O)=O | false | CC1CCC(C)(C)C1(C)C | C=C1C=CCS1(=O)=O | 160.194 | 37.8236 | 0.1932 | 3 | 1 | 18 | 54.37 |
C=CC1CC(=O)S(=O)(=O)C1 | C=CC1CC(=O)S(=O)(=O)C1 | true | CCC1CC(C)C(C)(C)C1 | O=C1CCCS1(=O)=O | 160.194 | 37.0978 | 0.1337 | 3 | 0 | 18 | 51.21 |
O=S1(=O)CC2C3OC1OC23 | O=S1(=O)CC2C3OC1OC23 | true | CC1(C)CC2C3CC1CC32 | O=S1(=O)CC2C3OC1OC23 | 162.166 | 30.8108 | -0.8878 | 4 | 0 | 16 | 52.6 |
CN1C=C2SC=CN2C1=O | Cn1cc2sccn2c1=O | false | CC1CC2CCCC2C1C | O=c1[nH]cc2sccn12 | 154.194 | 40.515 | 0.6995 | 4 | 0 | 16 | 26.41 |
CS(=O)(=O)CC1OCCO1 | CS(=O)(=O)CC1OCCO1 | true | CC(C)(C)CC1CCCC1 | C1COCO1 | 166.198 | 35.4028 | -0.5961 | 4 | 0 | 20 | 52.6 |
S=C1NC=CCC2CC2N1 | S=C1NC=CCC2CC2N1 | true | CC1CCCCC2CC2C1 | S=C1NC=CCC2CC2N1 | 154.238 | 44.5214 | 0.7564 | 1 | 2 | 20 | 24.06 |
CC1NC1CS(=O)(=O)NN | CC1NC1CS(=O)(=O)NN | true | CCC(C)(C)CC1CC1C | C1CN1 | 165.218 | 37.4956 | -1.8602 | 4 | 3 | 21 | 94.13 |
CC#CC=CC1=CN=CS1 | CC#CC=Cc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 149.218 | 44.598 | 2.1796 | 2 | 0 | 17 | 12.89 |
C=C(C#C)C1=NC(=O)NS1 | C#CC(=C)c1nc(=O)[nH]s1 | false | CCC(C)C1CCC(C)C1 | O=c1ncs[nH]1 | 152.178 | 40.6017 | 0.4778 | 3 | 1 | 14 | 45.75 |
CC=CCC1=NSC=C1O | CC=CCc1nscc1O | false | CCCCC1CCCC1C | c1cnsc1 | 155.222 | 42.2968 | 1.9673 | 3 | 1 | 19 | 33.12 |
CCC1=C2SC=CC2=CO1 | CCc1occ2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2cocc2s1 | 152.218 | 43.469 | 3.0567 | 2 | 0 | 18 | 13.14 |
CC1(CNNS1(=O)=O)C=C | C=CC1(C)CNNS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CCNN1 | 162.214 | 38.6602 | -0.6313 | 3 | 2 | 20 | 58.2 |
CN(N=CCCO)C(N)=S | CN(N=CCCO)C(N)=S | true | CCCCCC(C)C(C)C | 161.23 | 44.7432 | -0.47 | 3 | 2 | 21 | 61.85 | |
O=S1(=O)C=CCC1=CC#N | N#CC=C1CC=CS1(=O)=O | false | CCCC1CCCC1(C)C | C=C1CC=CS1(=O)=O | 155.178 | 36.3728 | 0.72608 | 3 | 0 | 15 | 57.93 |
CC(C)CC1=NNC(=O)S1 | CC(C)Cc1n[nH]c(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ncs1 | 158.226 | 41.2767 | 1.0299 | 3 | 1 | 20 | 45.75 |
CNNS(=O)(=O)NC(C)=C | C=C(C)NS(=O)(=O)NNC | false | CCCC(C)(C)CC(C)C | 165.218 | 39.0649 | -0.9216 | 3 | 3 | 21 | 70.23 | |
CC1(C)ONC(=S)NN=C1 | CC1(C)C=NNC(=S)NO1 | false | CC1CCCC(C)(C)CC1 | S=C1NN=CCON1 | 159.214 | 42.5254 | 0.1601 | 3 | 2 | 19 | 45.65 |
CC1OS(=O)(=O)CC1=NN | CC1OS(=O)(=O)CC1=NN | true | CCC1CC(C)(C)CC1C | N=C1COS(=O)(=O)C1 | 164.186 | 35.9562 | -0.9504 | 5 | 1 | 18 | 81.75 |
NCCNC(=S)NCC=C | C=CCNC(=S)NCCN | false | CCCCC(C)CCCC | 159.258 | 47.8548 | -0.4048 | 2 | 3 | 23 | 50.08 | |
O=S1(=O)CC2(C1)CC=CO2 | O=S1(=O)CC2(CC=CO2)C1 | false | CC1(C)CC2(CCCC2)C1 | O=S1(=O)CC2(CC=CO2)C1 | 160.194 | 36.2268 | 0.0876 | 3 | 0 | 18 | 43.37 |
ClC1=C2CC(C=C)N2C=C1 | C=CC1Cc2c(Cl)ccn21 | false | CCC1CC2C(C)CCC12 | c1cc2n(c1)CC2 | 153.612 | 42.38 | 2.4247 | 1 | 0 | 18 | 4.93 |
CC1=COC2=NSN=C2C1 | CC1=COc2nsnc2C1 | false | CC1CCC2CCCC2C1 | C1=COc2nsnc2C1 | 154.194 | 37.998 | 1.3768 | 4 | 0 | 16 | 35.01 |
CC1=C2SC=CC2=NN1N | Cc1c2sccc2nn1N | false | CC1CC2CCCC2C1C | c1cc2n[nH]cc2s1 | 153.21 | 42.4974 | 1.12002 | 4 | 1 | 17 | 43.84 |
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