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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OCCCN1C=CSC1=N | N=c1sccn1CCCO | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 158.226 | 39.8665 | 0.41147 | 4 | 2 | 20 | 49.01 |
CCS(=O)(=O)C(C=C)C#C | C#CC(C=C)S(=O)(=O)CC | false | CCC(CC)C(C)(C)CC | 158.222 | 42.2788 | 0.6089 | 2 | 0 | 20 | 34.14 | |
CC#CCC1=NOC(=O)S1 | CC#CCc1noc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1oncs1 | 155.178 | 37.804 | 0.6621 | 4 | 0 | 15 | 43.1 |
OC1=C(CC=C)C(Cl)=CS1 | C=CCc1c(Cl)csc1O | false | CCCC1C(C)CCC1C | c1ccsc1 | 174.652 | 44.8948 | 2.8356 | 2 | 1 | 17 | 20.23 |
CC=CC1=NC(=O)SN1C | CC=Cc1nc(=O)sn1C | false | CCCC1CC(C)CC1C | O=c1nc[nH]s1 | 156.21 | 42.063 | 0.8749 | 4 | 0 | 18 | 34.89 |
O=S1(=O)CC2NCC2ON1 | O=S1(=O)CC2NCC2ON1 | true | CC1(C)CCC2CCC2C1 | O=S1(=O)CC2NCC2ON1 | 164.186 | 33.5862 | -1.8086 | 4 | 2 | 18 | 67.43 |
CC12OC(C3CC13)S2(=O)=O | CC12OC(C3CC31)S2(=O)=O | false | CC1(C)C2CC1(C)C1CC21 | O=S1(=O)C2OC1C1CC12 | 160.194 | 33.7948 | 0.1234 | 3 | 0 | 18 | 43.37 |
OC1(CCS(O)(=O)=O)CC1 | O=S(=O)(O)CCC1(O)CC1 | false | CC(C)(C)CCC1(C)CC1 | C1CC1 | 166.198 | 35.2164 | -0.2108 | 3 | 2 | 20 | 74.6 |
CN1C=CC=NNS1(=O)=O | CN1C=CC=NNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)NC=CC=NN1 | 161.186 | 37.4505 | -0.7343 | 3 | 1 | 17 | 61.77 |
C=CC1=CC2=NSN=C2C1 | C=CC1=Cc2nsnc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2nsnc2C1 | 150.206 | 41.787 | 1.6636 | 3 | 0 | 16 | 25.78 |
OCC1COC(=C)S1(=O)=O | C=C1OCC(CO)S1(=O)=O | false | CCC1CCC(C)C1(C)C | C=C1OCCS1(=O)=O | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
OC1CC2=NSN=C2C1=C | C=C1c2nsnc2CC1O | false | CC1CC2CCCC2C1C | C=C1CCc2nsnc21 | 154.194 | 38.6538 | 0.4683 | 4 | 1 | 16 | 46.01 |
COC(=C)C1=CSC=C1Cl | C=C(OC)c1cscc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 174.652 | 45.372 | 3.0186 | 2 | 0 | 17 | 9.23 |
CC1=NSC=C1CNC=O | Cc1nscc1CNC=O | false | CCCCC1CCCC1C | c1cnsc1 | 156.21 | 39.7547 | 0.69752 | 3 | 1 | 18 | 41.99 |
CCC1=NC(C)=C(S1)C#C | C#Cc1sc(CC)nc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 151.234 | 44.164 | 1.99522 | 2 | 0 | 19 | 12.89 |
COC(=C)N(C)S(N)(=O)=O | C=C(OC)N(C)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 166.202 | 37.0192 | -0.7607 | 3 | 1 | 20 | 72.63 | |
CN1OC2CC(C2)S1(=O)=O | CN1OC2CC(C2)S1(=O)=O | true | CC1CC2CC(C2)C1(C)C | O=S1(=O)NOC2CC1C2 | 163.198 | 34.5778 | -0.2758 | 3 | 0 | 19 | 46.61 |
CCS(=O)(=O)OC(C)=NN | CCS(=O)(=O)OC(C)=NN | true | CCC(C)CC(C)(C)CC | 166.202 | 37.8422 | -0.3552 | 5 | 1 | 20 | 81.75 | |
CC1(CC1)N1SN=NC1=O | CC1(n2snnc2=O)CC1 | false | CC1CCCC1C1(C)CC1 | O=c1nnsn1C1CC1 | 157.198 | 37.051 | 0.2088 | 5 | 0 | 17 | 47.78 |
ClC1=C2C(CN2N=C1)C#N | N#CC1Cn2ncc(Cl)c21 | false | CCC1CC2CCC(C)C12 | c1cc2n(n1)CC2 | 153.572 | 35.591 | 1.15728 | 3 | 0 | 14 | 41.61 |
NC1CC(C1)C1=NN=CS1 | NC1CC(c2nncs2)C1 | false | CC1CC(C2CCCC2)C1 | c1nnc(C2CCC2)s1 | 155.226 | 39.8594 | 0.7428 | 4 | 1 | 19 | 51.8 |
CC(=C)C1=NC=CS1(=O)=O | C=C(C)C1=NC=CS1(=O)=O | false | CC(C)C1CCCC1(C)C | O=S1(=O)C=CN=C1 | 157.194 | 40.3088 | 0.8606 | 3 | 0 | 17 | 46.5 |
CC(C)(O)C1=C(N)N=CS1 | CC(C)(O)c1scnc1N | false | CC1CCCC1C(C)(C)C | c1cscn1 | 158.226 | 41.7712 | 0.9527 | 4 | 2 | 20 | 59.14 |
CON(C=N)C(=S)N1CC1 | CON(C=N)C(=S)N1CC1 | true | CCC(CC)C(C)C1CC1 | C1CN1 | 159.214 | 41.8027 | 0.05737 | 3 | 1 | 19 | 39.33 |
OC1=CC2=C(S1)C(=C)C=C2 | C=C1C=Cc2cc(O)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1C=Cc2ccsc21 | 150.202 | 44.0518 | 2.4937 | 2 | 1 | 16 | 20.23 |
CC1OCC(=CN)S1(=O)=O | CC1OCC(=CN)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1COCS1(=O)=O | 163.198 | 36.6042 | -0.4225 | 4 | 1 | 19 | 69.39 |
CN1C2CC(O)C1S2(=O)=O | CN1C2CC(O)C1S2(=O)=O | true | CC1CC2C(C)C1C2(C)C | O=S1(=O)C2CCC1N2 | 163.198 | 34.8826 | -1.2366 | 4 | 1 | 19 | 57.61 |
NC(=O)CN1C=CSC1=N | N=c1sccn1CC(N)=O | false | CC(C)CC1CCCC1C | N=c1[nH]ccs1 | 157.198 | 37.3581 | -0.48563 | 4 | 2 | 17 | 71.87 |
CC1=NOC(CC#N)=C1Cl | Cc1noc(CC#N)c1Cl | false | CCCC1CCC(C)C1C | c1cnoc1 | 156.572 | 35.567 | 1.7025 | 3 | 0 | 15 | 49.82 |
OC1CS(=O)(=O)CC1C#N | N#CC1CS(=O)(=O)CC1O | false | CCC1CC(C)(C)CC1C | O=S1(=O)CCCC1 | 161.182 | 33.7636 | -1.08452 | 4 | 1 | 17 | 78.16 |
CC1=CC2=C(ON=C2C)S1 | Cc1cc2c(C)noc2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2cnoc2s1 | 153.206 | 41.36 | 2.50614 | 3 | 0 | 17 | 26.03 |
C=CC=CS(=O)(=O)CC#N | C=CC=CS(=O)(=O)CC#N | true | CCCCC(C)(C)CCC | 157.194 | 38.7368 | 0.62448 | 3 | 0 | 17 | 57.93 | |
CN1C(=O)SC2=C1CNC2 | Cn1c2c(sc1=O)CNC2 | false | CC1CC2CCCC2C1C | O=c1[nH]c2c(s1)CNC2 | 156.21 | 40.1037 | 0.05 | 4 | 1 | 18 | 34.03 |
CC(=C)S(=O)(=O)N(O)C=N | C=C(C)S(=O)(=O)N(O)C=N | false | CCC(C)C(C)(C)C(C)C | 164.186 | 36.143 | 0.14807 | 4 | 2 | 18 | 81.46 | |
OC1C=CC2=NSC(O)=C12 | Oc1snc2c1C(O)C=C2 | false | CC1CCC2CCC(C)C12 | C1=Cc2nscc2C1 | 155.178 | 37.7726 | 0.9089 | 4 | 2 | 15 | 53.35 |
CC1=NSC(=C1)C#CCN | Cc1cc(C#CCN)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 152.222 | 42.7834 | 0.76172 | 3 | 1 | 18 | 38.91 |
NC1=NC(=NS1)C(O)C#C | C#CC(O)c1nsc(N)n1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 155.182 | 38.1142 | -0.2131 | 5 | 2 | 15 | 72.03 |
ON1C=C(Cl)C2=C1CCC2 | On1cc(Cl)c2c1CCC2 | false | CC1CC(C)C2CCCC12 | c1cc2c([nH]1)CCC2 | 157.6 | 38.6515 | 1.8675 | 2 | 1 | 18 | 25.16 |
CC1=CC2=C(O1)SC(N)=N2 | Cc1cc2nc(N)sc2o1 | false | CC1CC2CC(C)CC2C1 | c1cc2ncsc2o1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
OCC12CCN1C(=S)NC2 | OCC12CCN1C(=S)NC2 | true | CCC12CCC(C)C1CC2 | S=C1NCC2CCN12 | 158.226 | 41.7405 | -0.6887 | 2 | 2 | 20 | 35.5 |
OC1=CC2=C(CCNC2)S1 | Oc1cc2c(s1)CCNC2 | false | CC1CC2CCCCC2C1 | c1cc2c(s1)CCNC2 | 155.222 | 41.3945 | 1.0994 | 3 | 2 | 19 | 32.26 |
CC1=CC(NO)=CC=C1Cl | Cc1cc(NO)ccc1Cl | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 157.6 | 41.5982 | 2.44952 | 2 | 2 | 18 | 32.26 |
N=C(NC1=CC=CS1)C#C | C#CC(=N)Nc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 150.206 | 44.5014 | 1.77047 | 2 | 2 | 16 | 35.88 |
CC=CCC(=N)NC(N)=S | CC=CCC(=N)NC(N)=S | true | CCCCC(C)CC(C)C | 157.242 | 47.0788 | 0.76307 | 2 | 3 | 21 | 61.9 | |
NC(=O)C#CC1=NSN=C1 | NC(=O)C#Cc1cnsn1 | false | CC(C)CCC1CCCC1 | c1cnsn1 | 153.166 | 35.9814 | -0.6251 | 4 | 1 | 13 | 68.87 |
O=CCC1=CSN=C1C#N | N#Cc1nscc1CC=O | false | CCCC1CCCC1CC | c1cnsc1 | 152.178 | 36.597 | 0.75618 | 4 | 0 | 14 | 53.75 |
CN1CCCC1S(N)(=O)=O | CN1CCCC1S(N)(=O)=O | true | CC1CCCC1C(C)(C)C | C1CCNC1 | 164.23 | 38.7592 | -0.6734 | 3 | 1 | 22 | 63.4 |
NCC12CC1NC(=S)NO2 | NCC12CC1NC(=S)NO2 | true | CCC12CCC(C)CC1C2 | S=C1NOC2CC2N1 | 159.214 | 40.1448 | -1.1345 | 3 | 3 | 19 | 59.31 |
CS(=O)(=O)C#CC(O)C=C | C=CC(O)C#CS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 160.194 | 38.8236 | -0.4612 | 3 | 1 | 18 | 54.37 | |
CCN1SC(CC)=NC1=N | CCc1nc(=N)n(CC)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ncs[nH]1 | 157.242 | 41.0107 | 1.00637 | 4 | 1 | 21 | 41.67 |
ON1CC=CCCNC1=S | ON1CC=CCCNC1=S | true | CC1CCCCCCC1C | S=C1NCC=CCCN1 | 158.226 | 42.8502 | 0.512 | 2 | 2 | 20 | 35.5 |
CCN1N=C(C)CS1(=O)=O | CCN1N=C(C)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)CC=NN1 | 162.214 | 39.2758 | 0.0276 | 3 | 0 | 20 | 49.74 |
C=C1C(COS1(=O)=O)C=O | C=C1C(C=O)COS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1CCOS1(=O)=O | 162.166 | 33.5658 | -0.3248 | 4 | 0 | 16 | 60.44 |
CC(C)(O)C1=NC=C(O)S1 | CC(C)(O)c1ncc(O)s1 | false | CC1CCC(C(C)(C)C)C1 | c1cscn1 | 159.21 | 39.0236 | 1.0761 | 4 | 2 | 19 | 53.35 |
O=CS(=O)(=O)C=CCC#N | N#CCC=CS(=O)(=O)C=O | false | CCCCCC(C)(C)CC | 159.166 | 35.0403 | 0.01878 | 4 | 0 | 15 | 75 | |
CC(C)C(C)(N)S(N)(=O)=O | CC(C)C(C)(N)S(N)(=O)=O | true | CC(C)C(C)(C)C(C)(C)C | 166.246 | 40.5376 | -0.3942 | 3 | 2 | 24 | 86.18 | |
CNCC1=NC(C)=C(C)S1 | CNCc1nc(C)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 156.254 | 44.3517 | 1.47934 | 3 | 1 | 22 | 24.92 |
CC1COS(=O)(=O)C(C)=C1 | CC1=CC(C)COS1(=O)=O | false | CC1CCC(C)(C)C(C)C1 | O=S1(=O)C=CCCO1 | 162.21 | 37.7928 | 0.8863 | 3 | 0 | 20 | 43.37 |
COC1=CC(=CS1)C(N)=N | COc1cc(C(=N)N)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 156.21 | 41.8871 | 1.04077 | 3 | 2 | 18 | 59.1 |
OS(=O)(=O)C1CCCCC1 | O=S(=O)(O)C1CCCCC1 | false | CC(C)(C)C1CCCCC1 | C1CCCCC1 | 164.226 | 38.4216 | 1.2069 | 2 | 1 | 22 | 54.37 |
CS(=O)(=O)C(=C)C(=O)CO | C=C(C(=O)CO)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 164.182 | 36.0766 | -0.8939 | 4 | 1 | 18 | 71.44 | |
NCC1NS(=O)(=O)C1C#C | C#CC1C(CN)NS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 160.198 | 37.5189 | -1.7515 | 3 | 2 | 18 | 72.19 |
NC1=NSC2=C1C=CC2=O | Nc1nsc2c1C=CC2=O | false | CC1CCC2C(C)CCC12 | O=C1C=Cc2cnsc21 | 152.178 | 39.8909 | 0.9348 | 4 | 1 | 14 | 55.98 |
COC=NN(C)S(C)(=O)=O | COC=NN(C)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 166.202 | 38.1078 | -0.5325 | 4 | 0 | 20 | 58.97 | |
S=C1NCC2=CON=C2N1 | S=C1NCc2conc2N1 | false | CC1CCC2CCCC2C1 | S=C1NCc2conc2N1 | 155.182 | 39.5634 | 0.4746 | 3 | 2 | 15 | 50.09 |
O=S1(=O)CON=CN2CC12 | O=S1(=O)CON=CN2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)CON=CN2CC21 | 162.17 | 33.8578 | -1.0261 | 5 | 0 | 16 | 58.74 |
O=CCN1CCCS1(=O)=O | O=CCN1CCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCCN1 | 163.198 | 36.0408 | -0.7792 | 3 | 0 | 19 | 54.45 |
NC(=S)NC1=NC=CC1=C | C=C1C=CN=C1NC(N)=S | false | CC(C)CC1CCCC1C | C=C1C=CN=C1 | 153.21 | 45.6361 | 0.3016 | 2 | 2 | 17 | 50.41 |
CN(C)C1=C(N)C(Cl)=CN1 | CN(C)c1[nH]cc(Cl)c1N | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 159.62 | 44.5421 | 1.3163 | 2 | 2 | 20 | 45.05 |
NC1=C(Cl)C=C(CC=C)O1 | C=CCc1cc(Cl)c(N)o1 | false | CCCC1CC(C)C(C)C1 | c1ccoc1 | 157.6 | 42.0314 | 2.2437 | 2 | 1 | 18 | 39.16 |
CC1(CN)CC2=CSC=C12 | CC1(CN)Cc2cscc21 | false | CCC1(C)CC2CCCC21 | c1scc2c1CC2 | 153.25 | 44.4294 | 1.5206 | 2 | 1 | 21 | 26.02 |
CS(=O)(=O)NC1=NCCN1 | CS(=O)(=O)NC1=NCCN1 | true | CC(C)(C)CC1CCCC1 | C1=NCCN1 | 163.202 | 38.2842 | -1.5052 | 4 | 2 | 19 | 70.56 |
CC(CC1=CSC=N1)C#N | CC(C#N)Cc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 152.222 | 40.595 | 1.84528 | 3 | 0 | 18 | 36.68 |
NCC1COC2=CSN=C12 | NCC1COc2csnc21 | false | CCC1CCC2CCCC12 | c1snc2c1OCC2 | 156.21 | 39.4044 | 0.5778 | 4 | 1 | 18 | 48.14 |
C=CCCNC1=NSC=N1 | C=CCCNc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 155.226 | 43.2127 | 1.5261 | 4 | 1 | 19 | 37.81 |
C=CC1=C2OCOC2=NS1 | C=Cc1snc2c1OCO2 | false | CCC1CCC2CCCC12 | c1snc2c1OCO2 | 155.178 | 38.328 | 1.5148 | 4 | 0 | 15 | 31.35 |
CC1C(O)C1S(=O)(=O)C#N | CC1C(O)C1S(=O)(=O)C#N | true | CCC(C)(C)C1C(C)C1C | C1CC1 | 161.182 | 33.4916 | -0.73852 | 4 | 1 | 17 | 78.16 |
CC1(O)CNS(=O)(=O)C=C1 | CC1(O)C=CS(=O)(=O)NC1 | false | CC1(C)CCC(C)(C)CC1 | O=S1(=O)C=CCCN1 | 163.198 | 36.6863 | -0.8159 | 3 | 2 | 19 | 66.4 |
C=C1OCOC2=C1C=NS2 | C=C1OCOc2sncc21 | false | CC1CCCC2CCCC12 | C=C1OCOc2sncc21 | 155.178 | 37.728 | 1.4803 | 4 | 0 | 15 | 31.35 |
CC1=C2SC(=N)NN2C=C1 | Cc1ccn2[nH]c(=N)sc12 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]n2cccc2s1 | 153.21 | 40.2164 | 1.11679 | 3 | 2 | 17 | 44.05 |
CCC1=C(Cl)C(CN)=CO1 | CCc1occ(CN)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 159.616 | 40.9874 | 1.9541 | 2 | 1 | 20 | 39.16 |
CC1=CC2=CSC=C2CO1 | CC1=Cc2cscc2CO1 | false | CC1CCC2CCCC2C1 | C1=Cc2cscc2CO1 | 152.218 | 42.759 | 2.6391 | 2 | 0 | 18 | 9.23 |
O=S1(=O)OC2CCC(C2)O1 | O=S1(=O)OC2CCC(C2)O1 | true | CC1(C)CC2CCC(C2)C1 | O=S1(=O)OC2CCC(C2)O1 | 164.182 | 32.5168 | 0.1991 | 4 | 0 | 18 | 52.6 |
CS(=O)(=O)N1CC(N)CO1 | CS(=O)(=O)N1CC(N)CO1 | true | CC1CCC(C(C)(C)C)C1 | C1CNOC1 | 166.202 | 35.4772 | -1.4795 | 4 | 1 | 20 | 72.63 |
CC(O)C1=C(C)C=C(N)S1 | Cc1cc(N)sc1C(C)O | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 157.238 | 44.1022 | 1.69202 | 3 | 2 | 21 | 46.25 |
CNC(=N)C1=NSC(C)=C1 | CNC(=N)c1cc(C)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 155.226 | 42.7394 | 0.99629 | 3 | 2 | 19 | 48.77 |
CC(C)OC1=NC(C)=CS1 | Cc1csc(OC(C)C)n1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 157.238 | 42.615 | 2.23872 | 3 | 0 | 21 | 22.12 |
CC12CCN1C(=S)NNC2 | CC12CCN1C(=S)NNC2 | true | CC1CCCC2(C)CCC12 | S=C1NNCC2CCN12 | 157.242 | 43.4644 | -0.1565 | 2 | 2 | 21 | 27.3 |
CC#CC1=NC(O)=C(N)S1 | CC#Cc1nc(O)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 154.194 | 40.7432 | 0.8023 | 4 | 2 | 16 | 59.14 |
OC1C(=C)OCCS1(=O)=O | C=C1OCCS(=O)(=O)C1O | false | CC1CCCC(C)(C)C1C | C=C1CS(=O)(=O)CCO1 | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
CC1CCN1C1=NN=CS1 | CC1CCN1c1nncs1 | false | CC1CCC1C1CCCC1 | c1nnc(N2CCC2)s1 | 155.226 | 41.334 | 1.1367 | 4 | 0 | 19 | 29.02 |
CCOS(=O)(=O)N(C)NC | CCOS(=O)(=O)N(C)NC | true | CCCC(C)(C)C(C)CC | 168.218 | 37.3685 | -0.6661 | 4 | 1 | 22 | 58.64 | |
N=C1NC(=S)N2CC12C#N | N#CC12CN1C(=S)NC2=N | false | CCC12CC1C(C)CC2C | N=C1NC(=S)N2CC12 | 152.182 | 38.5104 | -0.57025 | 3 | 2 | 14 | 62.68 |
NC1=C(C=C)N=C(S1)C#C | C#Cc1nc(C=C)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 150.206 | 44.5524 | 1.3496 | 3 | 1 | 16 | 38.91 |
C=CC1=CC2=C(CCN2)S1 | C=Cc1cc2c(s1)CCN2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CCN2 | 151.234 | 46.6037 | 2.3591 | 2 | 1 | 19 | 12.03 |
NC1=CN(SC1=O)N1CC1 | Nc1cn(N2CC2)sc1=O | false | CC1CC(C2CC2)CC1C | O=c1ccn(N2CC2)s1 | 157.198 | 40.9424 | -0.5564 | 5 | 1 | 17 | 51.03 |
CCS(=O)(=O)NOC(C)C | CCS(=O)(=O)NOC(C)C | true | CCC(C)(C)CCC(C)C | 167.23 | 38.8175 | 0.2657 | 3 | 1 | 23 | 55.4 | |
CN1C(C#N)C2CN2C1=S | CN1C(=S)N2CC2C1C#N | false | CCC1C(C)C(C)C2CC12 | S=C1NCC2CN12 | 153.21 | 40.256 | -0.20692 | 2 | 0 | 17 | 30.04 |
CC1=C(N)SC=C1C1CN1 | Cc1c(C2CN2)csc1N | false | CC1CCC(C2CC2)C1C | c1cc(C2CN2)cs1 | 154.238 | 44.2121 | 1.28302 | 3 | 2 | 20 | 47.96 |
CC1=CC(Cl)=CN=C1NO | Cc1cc(Cl)cnc1NO | false | CCC1CCC(C)CC1C | c1ccncc1 | 158.588 | 39.3932 | 1.84452 | 3 | 2 | 17 | 45.15 |
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