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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC#CC1=C(Cl)C=CO1 | CCC#Cc1occc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 154.596 | 40.887 | 2.6945 | 1 | 0 | 17 | 13.14 |
NCC1=NOC(=N)C=C1Cl | N=c1cc(Cl)c(CN)no1 | false | CCC1CCC(C)CC1C | N=c1cccno1 | 159.576 | 35.2591 | 0.26617 | 4 | 2 | 16 | 75.9 |
COC(C#N)C1=CSC=C1 | COC(C#N)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 153.206 | 39.682 | 1.95918 | 3 | 0 | 17 | 33.02 |
COS(=O)(=O)N1CC1C=C | C=CC1CN1S(=O)(=O)OC | false | CCC1CC1C(C)(C)CC | C1CN1 | 163.198 | 36.6198 | -0.2522 | 3 | 0 | 19 | 46.38 |
CC(O)CC1=CSC=C1O | CC(O)Cc1cscc1O | false | CC(C)CC1CCCC1C | c1ccsc1 | 158.222 | 41.3686 | 1.377 | 3 | 2 | 20 | 40.46 |
OC1=CC2=C(CO2)C=C1Cl | Oc1cc2c(cc1Cl)CO2 | false | CC1CC2CCC2CC1C | c1ccc2c(c1)CO2 | 156.568 | 37.4488 | 1.938 | 2 | 1 | 15 | 29.46 |
CC(O)CC1=CC=C(N)S1 | CC(O)Cc1ccc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 157.238 | 44.1162 | 1.2536 | 3 | 2 | 21 | 46.25 |
CCC1=CNC(S1)=NNC | CCc1c[nH]c(=NNC)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 157.242 | 42.6704 | 0.6737 | 3 | 2 | 21 | 40.18 |
C=CC1=CN=C2C=NSN12 | C=Cc1cnc2cnsn12 | false | CCC1CCC2CCCC12 | c1cn2sncc2n1 | 151.194 | 40.955 | 1.4338 | 4 | 0 | 15 | 30.19 |
NCC1CCNC(=S)NC1 | NCC1CCNC(=S)NC1 | true | CCC1CCCC(C)CC1 | S=C1NCCCCN1 | 159.258 | 45.7648 | -0.5709 | 2 | 3 | 23 | 50.08 |
NC1=NC(C=CCO)=NS1 | Nc1nc(C=CCO)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 157.198 | 40.4412 | 0.1258 | 5 | 2 | 17 | 72.03 |
CC1(O)C2CC2OS1(=O)=O | CC1(O)C2CC2OS1(=O)=O | true | CC1(C)CC2CC2C1(C)C | O=S1(=O)CC2CC2O1 | 164.182 | 32.5236 | -0.5566 | 4 | 1 | 18 | 63.6 |
ON=C1NCC2=CSC=C12 | ON=C1NCc2cscc21 | false | CCC1CCC2CCCC12 | N=C1NCc2cscc21 | 154.194 | 39.4822 | 0.9871 | 3 | 2 | 16 | 44.62 |
CC(C#C)C1=CSC(=O)S1 | C#CC(C)c1csc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1sccs1 | 170.258 | 45.714 | 1.9065 | 3 | 0 | 16 | 17.07 |
CCC1=NCS(=O)(=O)N1O | CCC1=NCS(=O)(=O)N1O | true | CCC1CCC(C)(C)C1C | O=S1(=O)CN=CN1 | 164.186 | 35.1383 | -0.213 | 4 | 1 | 18 | 69.97 |
CCS(=O)(=O)C#CCC=O | CCS(=O)(=O)C#CCC=O | true | CCCCCC(C)(C)CC | 160.194 | 37.9178 | -0.029 | 3 | 0 | 18 | 51.21 | |
ON1C2C=CCC2NC1=S | ON1C(=S)NC2CC=CC21 | false | CC1CC2CCCC2C1C | S=C1NC2C=CCC2N1 | 156.21 | 40.6922 | 0.2628 | 2 | 2 | 18 | 35.5 |
CC1=CCC(=NO)S1(=O)=O | CC1=CCC(=NO)S1(=O)=O | true | CCC1CCC(C)C1(C)C | N=C1CC=CS1(=O)=O | 161.182 | 36.5153 | 0.4964 | 4 | 1 | 17 | 66.73 |
CC(=O)C1=CSC(=C1)C#N | CC(=O)c1csc(C#N)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 151.19 | 39.0385 | 1.82238 | 3 | 0 | 15 | 40.86 |
CN1N=C(SC1=O)N1CC1 | Cn1nc(N2CC2)sc1=O | false | CC1CC(C2CC2)CC1C | O=c1[nH]nc(N2CC2)s1 | 157.198 | 39.568 | -0.3382 | 5 | 0 | 17 | 37.9 |
CNCCC1=NC(O)=CS1 | CNCCc1nc(O)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 158.226 | 41.4095 | 0.6106 | 4 | 2 | 20 | 45.15 |
COC1=C(C)C(CO)=CS1 | COc1scc(CO)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 158.222 | 41.5308 | 1.55742 | 3 | 1 | 20 | 29.46 |
OCC1=NC2=C(CNC2)S1 | OCc1nc2c(s1)CNC2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CNC2 | 156.21 | 38.5805 | 0.2386 | 4 | 2 | 18 | 45.15 |
CC1OC1S(=O)(=O)CC#N | CC1OC1S(=O)(=O)CC#N | true | CCCC(C)(C)C1CC1C | C1CO1 | 161.182 | 33.7348 | -0.33042 | 4 | 0 | 17 | 70.46 |
CC=CC1=NC(=N)SN1O | CC=Cc1nc(=N)sn1O | false | CCCC1CC(C)CC1C | N=c1nc[nH]s1 | 157.198 | 37.8512 | 0.69447 | 5 | 2 | 17 | 61.9 |
C=CC1=NC2=C(O1)SC=C2 | C=Cc1nc2ccsc2o1 | false | CCC1CC2CCCC2C1 | c1nc2ccsc2o1 | 151.19 | 41.977 | 2.5323 | 3 | 0 | 15 | 26.03 |
OS(=O)(=O)C1C2CC=NN12 | O=S(=O)(O)C1C2CC=NN21 | false | CC(C)(C)C1C2CCCC21 | C1=NN2CC2C1 | 162.17 | 34.0726 | -0.726 | 4 | 1 | 16 | 69.74 |
C=C1CCC2=C1NSC2=N | C=C1CCc2c1[nH]sc2=N | false | CC1CCC2C(C)CCC12 | C=C1CCc2c1[nH]sc2=N | 152.222 | 41.8794 | 1.51507 | 2 | 2 | 18 | 39.64 |
O=C1CCC11CNC(=S)N1 | O=C1CCC12CNC(=S)N2 | false | CC1CCC2(CCC2C)C1 | O=C1CCC12CNC(=S)N2 | 156.21 | 40.7084 | -0.4342 | 2 | 2 | 18 | 41.13 |
OS(=O)(=O)C1=CC=NC=C1 | O=S(=O)(O)c1ccncc1 | false | CC(C)(C)C1CCCCC1 | c1ccncc1 | 159.166 | 34.0516 | 0.3283 | 3 | 1 | 15 | 67.26 |
NCCC#CC1=CC=CS1 | NCCC#Cc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 151.234 | 44.8684 | 1.4484 | 2 | 1 | 19 | 26.02 |
O=CC1=NN2C=CSC2=N1 | O=Cc1nc2sccn2n1 | false | CCC1CC2CCCC2C1 | c1nc2sccn2n1 | 153.166 | 36.2515 | 0.6033 | 5 | 0 | 13 | 47.26 |
CC1CC1OS(=O)(=O)C=C | C=CS(=O)(=O)OC1CC1C | false | CCC(C)(C)CC1CC1C | C1CC1 | 162.21 | 37.7708 | 0.8847 | 3 | 0 | 20 | 43.37 |
CC(CN)C1=NN=C(C)S1 | Cc1nnc(C(C)CN)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 157.242 | 42.1154 | 0.90872 | 4 | 1 | 21 | 51.8 |
CC1=NC=CC(Cl)=CC1=O | Cc1nccc(Cl)cc1=O | false | CC1CCCC(C)C(C)C1 | O=c1ccccnc1 | 155.584 | 40.254 | 1.40362 | 2 | 0 | 16 | 29.96 |
C=CNC(=O)C1=NSC=C1 | C=CNC(=O)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 154.194 | 39.7772 | 1.0164 | 3 | 1 | 16 | 41.99 |
CC(C)C=CN(N)C(N)=S | CC(C)C=CN(N)C(N)=S | true | CC(C)CCC(C)C(C)C | 159.258 | 46.7898 | 0.5754 | 2 | 2 | 23 | 55.28 | |
CNC(=S)N(O)CC(C)=C | C=C(C)CN(O)C(=S)NC | false | CCC(C)C(C)CC(C)C | 160.242 | 44.9642 | 0.758 | 2 | 2 | 22 | 35.5 | |
CCC(CC)S(=O)(=O)C#N | CCC(CC)S(=O)(=O)C#N | true | CCC(CC)C(C)(C)CC | 161.226 | 38.9028 | 1.07088 | 3 | 0 | 21 | 57.93 | |
CC(=O)S(=O)(=O)NCC=C | C=CCNS(=O)(=O)C(C)=O | false | CCCCC(C)(C)C(C)C | 163.198 | 37.8005 | -0.3617 | 3 | 1 | 19 | 63.24 | |
COC(=N)N1C=C(Cl)C=N1 | COC(=N)n1cc(Cl)cn1 | false | CCC(C)C1CCC(C)C1 | c1cn[nH]c1 | 159.576 | 37.3707 | 0.96577 | 4 | 1 | 16 | 50.9 |
S=C1NCC2CC2(N1)C#C | C#CC12CC1CNC(=S)N2 | false | CCC12CC(C)CCC1C2 | S=C1NCC2CC2N1 | 152.222 | 43.4074 | -0.144 | 1 | 2 | 18 | 24.06 |
CN=C1NS(=O)(=O)C(N)=C1 | CN=C1C=C(N)S(=O)(=O)N1 | false | CCC1CC(C)C(C)(C)C1 | N=C1C=CS(=O)(=O)N1 | 161.186 | 37.6849 | -1.2522 | 4 | 2 | 17 | 84.55 |
O=S1(=O)C=NNCC11CC1 | O=S1(=O)C=NNCC12CC2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)C=NNCC12CC2 | 160.198 | 37.3795 | -0.5197 | 4 | 1 | 18 | 58.53 |
O=S1(=O)COC2CCC2C1 | O=S1(=O)COC2CCC2C1 | true | CC1(C)CCC2CCC2C1 | O=S1(=O)COC2CCC2C1 | 162.21 | 36.2508 | 0.1675 | 3 | 0 | 20 | 43.37 |
ON=C(C=C)C1=CSN=C1 | C=CC(=NO)c1cnsc1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 154.194 | 40.6345 | 1.5074 | 4 | 1 | 16 | 45.48 |
N#CC1=C2NCCC2=NS1 | N#Cc1snc2c1NCC2 | false | CCC1CCC2CCCC12 | c1snc2c1NCC2 | 151.194 | 39.0227 | 0.98278 | 4 | 1 | 15 | 48.71 |
CN=C1OC=C(N)C(Cl)=C1 | CN=c1cc(Cl)c(N)co1 | false | CCC1CCC(C)C(C)C1 | N=c1cccco1 | 158.588 | 39.6174 | 1.0457 | 3 | 1 | 17 | 51.52 |
CCON1CC=CS1(=O)=O | CCON1CC=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCN1 | 163.198 | 36.3918 | 0.097 | 3 | 0 | 19 | 46.61 |
NC1=CC(=N)N(CC=O)S1 | N=c1cc(N)sn1CC=O | false | CCCC1CC(C)CC1C | N=c1ccs[nH]1 | 157.198 | 38.6401 | -0.18983 | 5 | 2 | 17 | 71.87 |
CCC1=CSC(=N)N1OC | CCc1csc(=N)n1OC | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 158.226 | 40.0457 | 0.64987 | 4 | 1 | 20 | 38.01 |
CC(=O)C1=CC(Cl)=C(C)N1 | CC(=O)c1cc(Cl)c(C)[nH]1 | false | CC(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 157.6 | 40.5442 | 2.17912 | 1 | 1 | 18 | 32.86 |
CC(=C)OC1=CC(O)=CS1 | C=C(C)Oc1cc(O)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 156.206 | 41.4258 | 2.3661 | 3 | 1 | 18 | 29.46 |
CC1CCS(=O)(=O)OC1C | CC1CCS(=O)(=O)OC1C | true | CC1CCC(C)(C)CC1C | O=S1(=O)CCCCO1 | 164.226 | 38.1148 | 0.7611 | 3 | 0 | 22 | 43.37 |
OC1=C(C=NS1)N1CCC1 | Oc1sncc1N1CCC1 | false | CC1CCCC1C1CCC1 | c1nscc1N1CCC1 | 156.21 | 40.6088 | 1.0588 | 4 | 1 | 18 | 36.36 |
CC=C(C)C1=C(C)SN=N1 | CC=C(C)c1nnsc1C | false | CCC(C)C1CCCC1C | c1csnn1 | 154.238 | 43.971 | 2.26972 | 3 | 0 | 20 | 25.78 |
O1C=NC=NC2=C1C=CS2 | C1=NC=Nc2sccc2O1 | false | C1CCC2CCCC2CC1 | C1=NC=Nc2sccc2O1 | 152.178 | 41.591 | 1.8286 | 4 | 0 | 14 | 33.95 |
NC1CON2N=CC(Cl)=C12 | NC1COn2ncc(Cl)c21 | false | CC1CCC2CCC(C)C12 | c1cc2n(n1)OCC2 | 159.576 | 35.6124 | -0.0215 | 4 | 1 | 16 | 53.07 |
CC12OC1CC1=NSC=C21 | CC12OC1Cc1nscc12 | false | CC12CC1CC1CCCC12 | c1snc2c1C1OC1C2 | 153.206 | 38.043 | 1.3132 | 3 | 0 | 17 | 25.42 |
CCCS(=O)(=O)CC(C)=O | CCCS(=O)(=O)CC(C)=O | true | CCCC(C)(C)CC(C)C | 164.226 | 39.6258 | 0.4002 | 3 | 0 | 22 | 51.21 | |
CCCOC1CS(=O)(=O)C1 | CCCOC1CS(=O)(=O)C1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCC1 | 164.226 | 38.6848 | 0.21 | 3 | 0 | 22 | 43.37 |
NC1C(O)C1C1=CC=CS1 | NC1C(O)C1c1cccs1 | false | CC1C(C)C1C1CCCC1 | c1csc(C2CC2)c1 | 155.222 | 41.0422 | 0.5335 | 3 | 2 | 19 | 46.25 |
ClC1=CN2CC=CN2C1=N | N=c1c(Cl)cn2n1C=CC2 | false | CC1CC2CCCC2C1C | N=c1ccn2n1C=CC2 | 155.588 | 38.6167 | 0.90677 | 3 | 1 | 16 | 33.71 |
N#CC#CCC1=CSC=N1 | N#CC#CCc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 148.19 | 39.207 | 1.21258 | 3 | 0 | 14 | 36.68 |
CC#CC(CN)S(N)(=O)=O | CC#CC(CN)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 162.214 | 39.3996 | -1.3745 | 3 | 2 | 20 | 86.18 | |
NS(=O)(=O)C1CC2CN2C1 | NS(=O)(=O)C1CC2CN2C1 | true | CC(C)(C)C1CC2CC2C1 | C1CC2CN2C1 | 162.214 | 36.8732 | -1.2686 | 3 | 1 | 20 | 63.17 |
C=CN1CCNNS1(=O)=O | C=CN1CCNNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)NCCNN1 | 163.202 | 36.9612 | -1.2155 | 3 | 2 | 19 | 61.44 |
CC1=C(N)C(N)=C(S1)C#C | C#Cc1sc(C)c(N)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 152.222 | 45.8158 | 1.20222 | 3 | 2 | 18 | 52.04 |
O=C(CC1=CC=CS1)C#N | N#CC(=O)Cc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 151.19 | 38.643 | 1.38328 | 3 | 0 | 15 | 40.86 |
CNC=C1N=CNS1(=O)=O | CNC=C1N=CNS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1N=CNS1(=O)=O | 161.186 | 37.6902 | -1.034 | 4 | 2 | 17 | 70.56 |
CC1CC1NC1=CN=NS1 | CC1CC1Nc1cnns1 | false | CC1CC1CC1CCCC1 | c1nnsc1NC1CC1 | 155.226 | 41.1007 | 1.3584 | 4 | 1 | 19 | 37.81 |
CCC(OC)C1=NC=NS1 | CCC(OC)c1ncns1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 158.226 | 39.95 | 1.6356 | 4 | 0 | 20 | 35.01 |
CC(O)CC1=CNC(=O)S1 | CC(O)Cc1c[nH]c(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ccs1 | 159.21 | 40.3245 | 0.3597 | 3 | 2 | 19 | 53.09 |
CNC(=S)N(O)C=CC#C | C#CC=CN(O)C(=S)NC | false | CCCCC(C)C(C)CC | 156.21 | 43.2562 | 0.3288 | 2 | 2 | 18 | 35.5 | |
CN1C(C=NNC1=S)C#N | CN1C(=S)NN=CC1C#N | false | CCC1CCCC(C)C1C | S=C1NCC=NN1 | 154.198 | 41.3897 | -0.31572 | 3 | 1 | 16 | 51.42 |
CC1OCC2=C1C(Cl)=CO2 | CC1OCc2occ(Cl)c21 | false | CC1CCC2CCC(C)C12 | c1cc2c(o1)COC2 | 158.584 | 36.922 | 2.5242 | 2 | 0 | 17 | 22.37 |
CCC1=CC=C(NC=N)S1 | CCc1ccc(NC=N)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 154.238 | 46.1034 | 2.32947 | 2 | 2 | 20 | 35.88 |
C=CCON=C1NC=CS1 | C=CCON=c1[nH]ccs1 | false | CCCCCC1CCCC1 | N=c1[nH]ccs1 | 156.21 | 40.3817 | 1.0945 | 3 | 1 | 18 | 37.38 |
CCC1C(C)N(N)S1(=O)=O | CCC1C(C)N(N)S1(=O)=O | true | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCN1 | 164.23 | 38.4872 | -0.3274 | 3 | 1 | 22 | 63.4 |
CC(=C)C1=C(N)SC(O)=C1 | C=C(C)c1cc(O)sc1N | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 155.222 | 45.1042 | 2.069 | 3 | 2 | 19 | 46.25 |
N=CN=C1SC=C2CCN12 | N=CN=c1scc2n1CC2 | false | CCCC1CCC2CCC12 | N=c1scc2n1CC2 | 153.21 | 40.3597 | 0.61347 | 3 | 1 | 17 | 41.14 |
CC1OC2C1NCS2(=O)=O | CC1OC2C1NCS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=S1(=O)CNC2COC21 | 163.198 | 35.0455 | -0.9247 | 4 | 1 | 19 | 55.4 |
CCC1=NC2=C(CC=C2)S1 | CCc1nc2c(s1)CC=C2 | false | CCC1CC2CCCC2C1 | C1=Cc2ncsc2C1 | 151.234 | 44.23 | 2.2748 | 2 | 0 | 19 | 12.89 |
CC(C)=CCS(=O)(=O)NO | CC(C)=CCS(=O)(=O)NO | true | CCC(C)(C)CCC(C)C | 165.214 | 38.14 | 0.2612 | 3 | 2 | 21 | 66.4 | |
NC1=CC(=C(N)S1)[N+]([O-])=O | Nc1cc([N+](=O)[O-])c(N)s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 159.17 | 39.7982 | 0.8207 | 5 | 2 | 15 | 95.18 |
CC1C(N1C=O)S(C)(=O)=O | CC1C(S(C)(=O)=O)N1C=O | false | CCC1C(C)C1C(C)(C)C | C1CN1 | 163.198 | 35.9968 | -0.7824 | 3 | 0 | 19 | 54.22 |
O=C1NSC(CCC#C)=C1 | C#CCCc1cc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ccs[nH]1 | 153.206 | 42.0937 | 1.0022 | 2 | 1 | 17 | 32.86 |
NC(=S)N1CC1CCC=O | NC(=S)N1CC1CCC=O | true | CCCCC1CC1C(C)C | C1CN1 | 158.226 | 42.5774 | -0.1067 | 2 | 1 | 20 | 46.1 |
CCON1CC(=C)NC1=S | C=C1CN(OCC)C(=S)N1 | false | CCCC1CC(C)CC1C | C=C1CNC(=S)N1 | 158.226 | 43.2057 | 0.6417 | 2 | 1 | 20 | 24.5 |
CC(C)=CC1CNS1(=O)=O | CC(C)=CC1CNS1(=O)=O | true | CC(C)CC1CCC1(C)C | O=S1(=O)CCN1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
CNNC(=S)NOCC=C | C=CCONC(=S)NNC | false | CCCCCC(C)CCC | 161.23 | 44.0781 | -0.2975 | 3 | 3 | 21 | 45.32 | |
CC1C2(CO2)COS1(=O)=O | CC1C2(CO2)COS1(=O)=O | true | CC1C(C)(C)CCC12CC2 | O=S1(=O)CC2(CO2)CO1 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 55.9 |
CCN1NC(N)=C(Cl)C1=O | CCn1[nH]c(N)c(Cl)c1=O | false | CCC1CC(C)C(C)C1C | O=c1cc[nH][nH]1 | 161.592 | 40.1491 | 0.4319 | 3 | 2 | 18 | 63.81 |
C#CC1CCC2=C1N=NS2 | C#CC1CCc2snnc21 | false | CCC1CCC2CCCC12 | C1Cc2nnsc2C1 | 150.206 | 39.804 | 1.2011 | 3 | 0 | 16 | 25.78 |
CON1C=CCN(C)C1=S | CON1C=CCN(C)C1=S | true | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 158.226 | 43.216 | 0.5938 | 2 | 0 | 20 | 15.71 |
CCC(=C)C1=CSC(=N)N1 | C=C(CC)c1csc(=N)[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 154.238 | 43.8494 | 1.97887 | 2 | 2 | 20 | 39.64 |
CC(N)CCC1=CSC=N1 | CC(N)CCc1cscn1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 156.254 | 44.0844 | 1.4229 | 3 | 1 | 22 | 38.91 |
CC=C(C)OC1=CN=CS1 | CC=C(C)Oc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 155.222 | 42.173 | 2.4456 | 3 | 0 | 19 | 22.12 |
CC1=C(Cl)C=C2NN=CN12 | Cc1c(Cl)cc2[nH]ncn12 | false | CC1CC2CCCC2C1C | c1cc2[nH]ncn2c1 | 155.588 | 39.2897 | 1.62422 | 2 | 1 | 16 | 33.09 |
CN1C=CC=CN(O)C1=S | CN1C=CC=CN(O)C1=S | true | CC1CCCCC(C)C1C | S=C1NC=CC=CN1 | 156.21 | 42.2665 | 0.9353 | 2 | 1 | 18 | 26.71 |
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