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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=CN1CC2(CC2)NC1=S | O=CN1CC2(CC2)NC1=S | true | CCC1CC2(CC2)CC1C | S=C1NCC2(CC2)N1 | 156.21 | 40.4687 | -0.1345 | 2 | 1 | 18 | 32.34 |
OC1=C(CC#C)SC(=N)N1 | C#CCc1sc(=N)[nH]c1O | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 154.194 | 38.7262 | 0.43697 | 3 | 3 | 16 | 59.87 |
CCC1=C(Cl)C(=O)OC=C1 | CCc1ccoc(=O)c1Cl | false | CCC1CCCC(C)C1C | O=c1cccco1 | 158.584 | 39.366 | 1.8556 | 2 | 0 | 17 | 30.21 |
CC(=C)C1NC2=NSC=C12 | C=C(C)C1Nc2nscc21 | false | CC(C)C1CC2CCCC21 | c1snc2c1CN2 | 152.222 | 43.2917 | 2.1858 | 3 | 1 | 18 | 24.92 |
O=S1(=O)C2CC2NC2CC12 | O=S1(=O)C2CC2NC2CC21 | false | CC1(C)C2CC2CC2CC21 | O=S1(=O)C2CC2NC2CC21 | 159.21 | 36.4415 | -0.7138 | 3 | 1 | 19 | 46.17 |
CC(=O)C1=CS(=O)(=O)N=C1 | CC(=O)C1=CS(=O)(=O)N=C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)C=CC=N1 | 159.166 | 36.1758 | -0.1265 | 3 | 0 | 15 | 63.57 |
CNCC=C1CNC(=S)N1 | CNCC=C1CNC(=S)N1 | true | CCCCC1CCC(C)C1 | C=C1CNC(=S)N1 | 157.242 | 45.7461 | -0.4326 | 2 | 3 | 21 | 36.09 |
CCC1C(C)N1S(N)(=O)=O | CCC1C(C)N1S(N)(=O)=O | true | CCC1C(C)C1C(C)(C)C | C1CN1 | 164.23 | 38.4872 | -0.3274 | 2 | 1 | 22 | 63.17 |
CC(=C)C1=CSC=C1C#N | C=C(C)c1cscc1C#N | false | CCC1CCCC1C(C)C | c1ccsc1 | 149.218 | 43.742 | 2.65288 | 2 | 0 | 17 | 23.79 |
CC(=O)C1=NSC(CO)=C1 | CC(=O)c1cc(CO)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 157.194 | 38.0413 | 0.838 | 4 | 1 | 17 | 50.19 |
CN(O)C1=NC=NC=C1Cl | CN(O)c1ncncc1Cl | false | CC(C)C1CCCCC1C | c1cncnc1 | 159.576 | 37.2315 | 0.9554 | 4 | 1 | 16 | 49.25 |
O=S1(=O)COC2(CCC2)C1 | O=S1(=O)COC2(CCC2)C1 | true | CC1(C)CCC2(CCC2)C1 | O=S1(=O)COC2(CCC2)C1 | 162.21 | 36.3208 | 0.3116 | 3 | 0 | 20 | 43.37 |
OC(C=C)C1=CC(=O)SN1 | C=CC(O)c1cc(=O)s[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1cc[nH]s1 | 157.194 | 40.0965 | 0.6558 | 3 | 2 | 17 | 53.09 |
C=C1CS(=O)(=O)C(O1)C=O | C=C1CS(=O)(=O)C(C=O)O1 | false | CCC1CC(C)CC1(C)C | C=C1CS(=O)(=O)CO1 | 162.166 | 33.8638 | -0.5299 | 4 | 0 | 16 | 60.44 |
CCC#CS(=O)(=O)C=NO | CCC#CS(=O)(=O)C=NO | true | CCCCC(C)(C)CCC | 161.182 | 37.2653 | 0.1896 | 4 | 1 | 17 | 66.73 | |
CC1NC(=S)NC(=C)C1C | C=C1NC(=S)NC(C)C1C | false | CC1CC(C)C(C)C(C)C1 | C=C1CCNC(=S)N1 | 156.254 | 46.6354 | 1.0024 | 1 | 2 | 22 | 24.06 |
C=C1CS(=O)(=O)NN=CN1 | C=C1CS(=O)(=O)NN=CN1 | true | CC1CCCCC(C)(C)C1 | C=C1CS(=O)(=O)NN=CN1 | 161.186 | 37.6902 | -1.034 | 4 | 2 | 17 | 70.56 |
O=C1CNCC2=C1N=CS2 | O=C1CNCc2scnc21 | false | CC1CCCC2CCCC12 | O=C1CNCc2scnc21 | 154.194 | 38.1512 | 0.429 | 4 | 1 | 16 | 41.99 |
CON1CC2(C)CN2C1=S | CON1CC2(C)CN2C1=S | true | CCC1CC2(C)CC2C1C | S=C1NCC2CN12 | 158.226 | 41.424 | 0.2226 | 2 | 0 | 20 | 15.48 |
CC1=NOC2=C1C=C(O)S2 | Cc1noc2sc(O)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2cnoc2s1 | 155.178 | 38.2878 | 1.90332 | 4 | 1 | 15 | 46.26 |
CCN1SC(=O)C(CC)=C1 | CCc1cn(CC)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1cc[nH]s1 | 157.238 | 43.631 | 1.4921 | 3 | 0 | 21 | 22 |
O=S1(=O)CC(=CO1)C1CO1 | O=S1(=O)CC(C2CO2)=CO1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CC(C2CO2)=CO1 | 162.166 | 32.6948 | -0.3709 | 4 | 0 | 16 | 55.9 |
CS(=O)(=O)NNCCC#N | CS(=O)(=O)NNCCC#N | true | CCCCCCC(C)(C)C | 163.202 | 36.2122 | -1.04612 | 4 | 2 | 19 | 81.99 | |
ClC1=CN(C=O)C=C1C#N | N#Cc1cn(C=O)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 154.556 | 36.3055 | 1.05148 | 3 | 0 | 13 | 45.79 |
OCC1OCC2=CSN=C12 | OCC1OCc2csnc21 | false | CCC1CCC2CCCC12 | c1snc2c1COC2 | 157.194 | 36.7298 | 0.7067 | 4 | 1 | 17 | 42.35 |
O=CC=C1NC(=S)NC=N1 | O=CC=C1N=CNC(=S)N1 | false | CCCC1CCCC(C)C1 | C=C1N=CNC(=S)N1 | 155.182 | 41.5084 | -0.4673 | 3 | 2 | 15 | 53.49 |
OS(=O)(=O)C#CC1CCN1 | O=S(=O)(O)C#CC1CCN1 | false | CC(C)(C)CCC1CCC1 | C1CNC1 | 161.182 | 35.7323 | -0.803 | 3 | 2 | 17 | 66.4 |
CC1=C(CO)S(=O)(=O)C=N1 | CC1=C(CO)S(=O)(=O)C=N1 | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CN=C1 | 161.182 | 37.1976 | -0.3331 | 4 | 1 | 17 | 66.73 |
COC1=NC(C=C)=C(O)S1 | C=Cc1nc(OC)sc1O | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 157.194 | 40.4218 | 1.5003 | 4 | 1 | 17 | 42.35 |
NC1=C(Cl)C(CC#N)=CS1 | N#CCc1csc(N)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 172.64 | 43.0584 | 2.04978 | 3 | 1 | 15 | 49.81 |
C=C1C=NN2SC(=O)N=C12 | C=c1cnn2sc(=O)nc12 | false | CC1CC2CCC(C)C2C1 | C=c1cnn2sc(=O)nc12 | 153.166 | 37.874 | -0.7198 | 5 | 0 | 13 | 47.26 |
OC1COC2=CSN=C2C1 | OC1COc2csnc2C1 | false | CC1CCC2CCCC2C1 | c1snc2c1OCCC2 | 157.194 | 37.3198 | 0.4389 | 4 | 1 | 17 | 42.35 |
CCC(C)(C)NS(N)(=O)=O | CCC(C)(C)NS(N)(=O)=O | true | CCC(C)(C)CC(C)(C)C | 166.246 | 40.6129 | -0.0319 | 2 | 2 | 24 | 72.19 | |
OC1(CC#C)COS1(=O)=O | C#CCC1(O)COS1(=O)=O | false | CCCC1(C)CCC1(C)C | O=S1(=O)CCO1 | 162.166 | 33.2716 | -0.9417 | 4 | 1 | 16 | 63.6 |
CNNS(=O)(=O)C1CC1O | CNNS(=O)(=O)C1CC1O | true | CCCC(C)(C)C1CC1C | C1CC1 | 166.202 | 35.527 | -1.8266 | 4 | 3 | 20 | 78.43 |
CC1=C(Cl)C(C)=C(N1)C#C | C#Cc1[nH]c(C)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 153.612 | 43.2117 | 2.26624 | 0 | 1 | 18 | 15.79 |
NC1=CC(Cl)=C2ON=CN12 | Nc1cc(Cl)c2oncn12 | false | CC1CC(C)C2CCCC12 | c1cc2oncn2c1 | 157.56 | 36.8804 | 1.1629 | 4 | 1 | 14 | 56.46 |
CC1C2CCOC2S1(=O)=O | CC1C2CCOC2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)CC2CCOC21 | 162.21 | 36.2288 | 0.1659 | 3 | 0 | 20 | 43.37 |
NCC(CO)CNC(N)=S | NCC(CO)CNC(N)=S | true | CCC(CC)CCC(C)C | 163.246 | 44.4183 | -1.6132 | 3 | 4 | 23 | 84.3 | |
COC=CC1=CSC(=O)N1 | COC=Cc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 157.194 | 40.9827 | 1.0535 | 3 | 1 | 17 | 42.09 |
CCOCS(=O)(=O)C(C)C | CCOCS(=O)(=O)C(C)C | true | CCCCC(C)(C)C(C)C | 166.242 | 40.5488 | 0.8036 | 3 | 0 | 24 | 43.37 | |
CC1CNNC(=S)N(O)C1 | CC1CNNC(=S)N(O)C1 | true | CC1CCCC(C)C(C)C1 | S=C1NCCCNN1 | 161.23 | 41.3929 | -0.2936 | 3 | 3 | 21 | 47.53 |
CC1COC2=C1NC(=O)S2 | CC1COc2sc(=O)[nH]c21 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c(s1)OCC2 | 157.194 | 38.8497 | 0.9323 | 3 | 1 | 17 | 42.09 |
O1N=CC=C1C1=NSC=C1 | c1cc(-c2ccsn2)on1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2ccsn2)on1 | 152.178 | 37.611 | 1.7981 | 4 | 0 | 14 | 38.92 |
CC1=NSC(CCC=O)=N1 | Cc1nsc(CCC=O)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 156.21 | 39.031 | 0.97802 | 4 | 0 | 18 | 42.85 |
NC(=N)C1=NC=C(CO)S1 | N=C(N)c1ncc(CO)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 157.198 | 39.0529 | -0.08053 | 4 | 3 | 17 | 82.99 |
CNC1=NC=C(Cl)C(C)=N1 | CNc1ncc(Cl)c(C)n1 | false | CCC1CCC(C)C(C)C1 | c1cncnc1 | 157.604 | 41.3257 | 1.48012 | 3 | 1 | 18 | 37.81 |
NC(=S)NN=CC(O)C=C | C=CC(O)C=NNC(N)=S | false | CCC(C)CCCC(C)C | 159.214 | 44.6169 | -0.6477 | 3 | 3 | 19 | 70.64 | |
CC1=C(Cl)C(=N)N(N1)C=O | Cc1[nH]n(C=O)c(=N)c1Cl | false | CCC1CC(C)C(C)C1C | N=c1cc[nH][nH]1 | 159.576 | 36.5329 | 0.29579 | 3 | 2 | 16 | 61.64 |
CC1=CC(=O)C(=O)S1(=O)=O | CC1=CC(=O)C(=O)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | O=C1C=CS(=O)(=O)C1=O | 160.15 | 32.6908 | -0.5857 | 4 | 0 | 14 | 68.28 |
O=C1NNS(=O)(=O)CC=C1 | O=C1C=CCS(=O)(=O)NN1 | false | CC1CCCC(C)(C)CC1 | O=C1C=CCS(=O)(=O)NN1 | 162.17 | 34.2052 | -1.4932 | 3 | 2 | 16 | 75.27 |
CCNC(=S)N1CCCN1 | CCNC(=S)N1CCCN1 | true | CCCC(C)C1CCCC1 | C1CNNC1 | 159.258 | 45.6004 | 0.0911 | 2 | 2 | 23 | 27.3 |
CC1=NSC=C1CN1CC1 | Cc1nscc1CN1CC1 | false | CC1CCCC1CC1CC1 | c1nscc1CN1CC1 | 154.238 | 42.128 | 1.26712 | 3 | 0 | 20 | 15.9 |
CC1CC2=C(N1)SC(=O)N2 | CC1Cc2[nH]c(=O)sc2N1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2c(s1)NCC2 | 156.21 | 41.7284 | 0.7929 | 3 | 2 | 18 | 44.89 |
CNC1=CSC(C=CC)=N1 | CC=Cc1nc(NC)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 154.238 | 46.3687 | 2.2179 | 3 | 1 | 20 | 24.92 |
CC1=CC(CN)=C(S1)C#C | C#Cc1sc(C)cc1CN | false | CCC1CC(C)CC1CC | c1ccsc1 | 151.234 | 44.8824 | 1.49652 | 2 | 1 | 19 | 26.02 |
O=CC1NNC(=S)NC=C1 | O=CC1C=CNC(=S)NN1 | false | CCC1CCCC(C)CC1 | S=C1NC=CCNN1 | 157.198 | 40.9971 | -0.9501 | 3 | 3 | 17 | 53.16 |
O=CS(=O)(=O)NCCC#C | C#CCCNS(=O)(=O)C=O | false | CCCCCC(C)(C)CC | 161.182 | 37.123 | -0.8807 | 3 | 1 | 17 | 63.24 | |
CC=NN=C1SNC=C1O | CC=NN=c1s[nH]cc1O | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 157.198 | 40.0635 | 0.6882 | 4 | 2 | 17 | 60.74 |
NS(=O)(=O)C(NN=C)C=C | C=CC(NN=C)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 163.202 | 39.7769 | -1.0078 | 4 | 2 | 19 | 84.55 | |
COS(=O)(=O)NNC(C)C | COS(=O)(=O)NNC(C)C | true | CCC(C)(C)CCC(C)C | 168.218 | 37.3362 | -0.6198 | 4 | 2 | 22 | 67.43 | |
CCC1(CNC(=S)N1)C=C | C=CC1(CC)CNC(=S)N1 | false | CCC1(CC)CCC(C)C1 | S=C1NCCN1 | 156.254 | 46.9554 | 0.7989 | 1 | 2 | 22 | 24.06 |
NC1=CC(Cl)=CN=C1C=O | Nc1cc(Cl)cnc1C=O | false | CCC1CCC(C)CC1C | c1ccncc1 | 156.572 | 39.0469 | 1.1297 | 3 | 1 | 15 | 55.98 |
COC1CCC2=C1C=NS2 | COC1CCc2sncc21 | false | CCC1CCC2CCCC12 | c1nsc2c1CCC2 | 155.222 | 40.185 | 1.7768 | 3 | 0 | 19 | 22.12 |
OC1C2CCS(=O)(=O)NC12 | O=S1(=O)CCC2C(O)C2N1 | false | CC1C2CCC(C)(C)CC12 | O=S1(=O)CCC2CC2N1 | 163.198 | 34.8243 | -1.3312 | 3 | 2 | 19 | 66.4 |
CC1=C2SC=NN2C(O)=C1 | Cc1cc(O)n2ncsc12 | false | CC1CC(C)C2CCCC12 | c1cc2scnn2c1 | 154.194 | 39.4708 | 1.40982 | 4 | 1 | 16 | 37.53 |
CCCC1=NC(CC)=CS1 | CCCc1nc(CC)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.266 | 45.487 | 2.658 | 2 | 0 | 23 | 12.89 |
CC(ON=C)C1=NSC=N1 | C=NOC(C)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 157.198 | 38.958 | 1.2313 | 5 | 0 | 17 | 47.37 |
COC=NNS(=O)(=O)C#C | C#CS(=O)(=O)NN=COC | false | CCCCCC(C)(C)CC | 162.17 | 36.3895 | -0.9138 | 4 | 1 | 16 | 67.76 | |
CC1=NN=C(CCCN)S1 | Cc1nnc(CCCN)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 157.242 | 42.0214 | 0.73782 | 4 | 1 | 21 | 51.8 |
C=CC1=NSN2CCN=C12 | C=CC1=NSN2CCN=C12 | true | CCC1CCC2CCCC12 | C1=NSN2CCN=C12 | 153.21 | 44.231 | 0.9043 | 4 | 0 | 17 | 27.96 |
CON=CC1=C(C)C=CS1 | CON=Cc1sccc1C | false | CCCCC1CCCC1C | c1ccsc1 | 155.222 | 43.659 | 2.03682 | 3 | 0 | 19 | 21.59 |
CCC1=C(CN)C=C(C)S1 | CCc1sc(C)cc1CN | false | CCC1CC(C)CC1CC | c1ccsc1 | 155.266 | 46.3254 | 2.07762 | 2 | 1 | 23 | 26.02 |
CC1(CONS1(=O)=O)C#C | C#CC1(C)CONS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CCON1 | 161.182 | 35.2455 | -0.7571 | 3 | 1 | 17 | 55.4 |
NC1CC2=C(C1)C(=O)SN2 | NC1Cc2[nH]sc(=O)c2C1 | false | CC1CC2CCC(C)C2C1 | O=c1s[nH]c2c1CCC2 | 156.21 | 40.3231 | -0.1377 | 3 | 2 | 18 | 58.88 |
CN1SC(CN)=C(O)C1=N | Cn1sc(CN)c(O)c1=N | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 159.214 | 38.7009 | -0.26963 | 5 | 3 | 19 | 75.03 |
C=C1NS(=O)(=O)CCC1=O | C=C1NS(=O)(=O)CCC1=O | true | CC1CCC(C)(C)CC1C | C=C1NS(=O)(=O)CCC1=O | 161.182 | 35.6865 | -0.6077 | 3 | 1 | 17 | 63.24 |
NCCC1=C(SC=C1)C=C | C=Cc1sccc1CCN | false | CCCC1CCCC1CC | c1ccsc1 | 153.25 | 47.1684 | 1.8923 | 2 | 1 | 21 | 26.02 |
COC1=NSC=C1OC=C | C=COc1csnc1OC | false | CCCC1CCCC1CC | c1cnsc1 | 157.194 | 39.491 | 1.674 | 4 | 0 | 17 | 31.35 |
CNC1=CC(O)=C(OC)S1 | CNc1cc(O)c(OC)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 159.21 | 42.0825 | 1.504 | 4 | 2 | 19 | 41.49 |
C1CNN=C2C=CSN2C1 | C1=CC2=NNCCCN2S1 | false | C1CCC2CCCC2CC1 | C1=CC2=NNCCCN2S1 | 155.226 | 43.4917 | 0.7707 | 4 | 1 | 19 | 27.63 |
CNC(=S)NN1CC=CC1 | CNC(=S)NN1CC=CC1 | true | CCC(C)CC1CCCC1 | C1=CCNC1 | 157.242 | 45.5064 | -0.1329 | 2 | 2 | 21 | 27.3 |
CC=C1COCS(=O)(=O)N1 | CC=C1COCS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | C=C1COCS(=O)(=O)N1 | 163.198 | 36.6315 | -0.2027 | 3 | 1 | 19 | 55.4 |
CC(O)(CC#C)S(O)(=O)=O | C#CCC(C)(O)S(=O)(=O)O | false | CCCC(C)(C)C(C)(C)C | 164.182 | 35.6224 | -0.394 | 3 | 2 | 18 | 74.6 | |
NS(=O)(=O)CC(=C)CC#N | C=C(CC#N)CS(N)(=O)=O | false | CCCC(C)CC(C)(C)C | 160.198 | 37.3442 | -0.25522 | 3 | 1 | 18 | 83.95 | |
CC1C2NNS(=O)(=O)C12O | CC1C2NNS(=O)(=O)C12O | true | CC1C2CCC(C)(C)C12C | O=S1(=O)NNC2CC21 | 164.186 | 33.093 | -1.8691 | 4 | 3 | 18 | 78.43 |
CN1SC=C2CCNN=C12 | CN1SC=C2CCNN=C21 | false | CC1CCC2CCCCC12 | C1=C2CCNN=C2NS1 | 155.226 | 43.4917 | 0.7707 | 4 | 1 | 19 | 27.63 |
NC1=C(C=C(S1)C#N)C#C | C#Cc1cc(C#N)sc1N | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 148.19 | 41.3814 | 1.18328 | 3 | 1 | 14 | 49.81 |
COC1CS(=O)(=O)NC1=N | COC1CS(=O)(=O)NC1=N | true | CCC1CC(C)(C)CC1C | N=C1CCS(=O)(=O)N1 | 164.186 | 35.4462 | -1.08833 | 4 | 2 | 18 | 79.25 |
CNC1C2NS(=O)(=O)NC12 | CNC1C2NS(=O)(=O)NC12 | true | CCC1C2CC(C)(C)CC12 | O=S1(=O)NC2CC2N1 | 163.202 | 35.6149 | -2.2372 | 3 | 3 | 19 | 70.23 |
NC1=NC=C(Cl)C=C1C#N | N#Cc1cc(Cl)cnc1N | false | CCC1CC(C)CCC1C | c1ccncc1 | 153.572 | 38.3744 | 1.18888 | 3 | 1 | 14 | 62.7 |
CN1C2C=CN=C2NC1=S | CN1C(=S)NC2=NC=CC21 | false | CC1CC2CCCC2C1C | S=C1NC2=NC=CC2N1 | 153.21 | 43.8597 | 0.1007 | 2 | 1 | 17 | 27.63 |
NS(=O)(=O)NCC1CC1O | NS(=O)(=O)NCC1CC1O | true | CC1CC1CCC(C)(C)C | C1CC1 | 166.202 | 35.2237 | -1.8397 | 3 | 3 | 20 | 92.42 |
ClC1=CSC2=C1NNC=N2 | Clc1csc2c1NNC=N2 | false | CC1CCC2CCCCC12 | C1=Nc2sccc2NN1 | 173.628 | 44.2394 | 1.9914 | 4 | 2 | 14 | 36.42 |
CC1=NC2=C(N=CS2)C1=C | C=C1C(C)=Nc2scnc21 | false | CC1CC2CCCC2C1C | C=C1C=Nc2scnc21 | 150.206 | 43.917 | 2.2623 | 3 | 0 | 16 | 25.25 |
CC1(C)C2COS(=O)(=O)C12 | CC1(C)C2COS(=O)(=O)C21 | false | CC1(C)CCC2C1C2(C)C | O=S1(=O)OCC2CC21 | 162.21 | 35.9308 | 0.371 | 3 | 0 | 20 | 43.37 |
CC1(C)COC2=C1C=CS2 | CC1(C)COc2sccc21 | false | CC1(C)CCC2CCCC21 | c1cc2c(s1)OCC2 | 154.234 | 42.84 | 2.4181 | 2 | 0 | 20 | 9.23 |
CCC1=C(O)N=C(OC)S1 | CCc1sc(OC)nc1O | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 159.21 | 39.7088 | 1.4197 | 4 | 1 | 19 | 42.35 |
NCC1=C(O)C(C=C)=CS1 | C=Cc1csc(CN)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 155.222 | 43.9662 | 1.5554 | 3 | 2 | 19 | 46.25 |
CNCC1=C(C)C(Cl)=CN1 | CNCc1[nH]cc(Cl)c1C | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 158.632 | 43.3034 | 1.69592 | 1 | 2 | 21 | 27.82 |
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