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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ClC1=C(ON=C1C#C)C#C | C#Cc1noc(C#C)c1Cl | false | CCC1CCC(CC)C1C | c1cnoc1 | 151.552 | 37.383 | 1.2906 | 2 | 0 | 12 | 26.03 |
CNN(C(N)=S)C(=O)C=C | C=CC(=O)N(NC)C(N)=S | false | CCC(C)C(CC)C(C)C | 159.214 | 42.8881 | -0.621 | 3 | 2 | 19 | 58.36 | |
CC1=C(CON=C)C=NS1 | C=NOCc1cnsc1C | false | CCCCC1CCCC1C | c1cnsc1 | 156.21 | 41.189 | 1.58372 | 4 | 0 | 18 | 34.48 |
C=C1OS(=O)(=O)C=CN=C1 | C=C1C=NC=CS(=O)(=O)O1 | false | CC1CCCCC(C)(C)C1 | C=C1C=NC=CS(=O)(=O)O1 | 159.166 | 36.7768 | 0.4021 | 4 | 0 | 15 | 55.73 |
CC1=CC2=C(SC=N2)C=N1 | Cc1cc2ncsc2cn1 | false | CC1CCC2CCCC2C1 | c1cc2ncsc2cn1 | 150.206 | 42.152 | 1.99972 | 3 | 0 | 16 | 25.78 |
CC12CC(NC(=S)N1)C=C2 | CC12C=CC(C1)NC(=S)N2 | false | CC1CC2CCC(C)(C1)C2 | S=C1NC2C=CC(C2)N1 | 154.238 | 44.8194 | 0.5513 | 1 | 2 | 20 | 24.06 |
CN1CC2(CN2)CS1(=O)=O | CN1CC2(CN2)CS1(=O)=O | true | CC1CC2(CC2)CC1(C)C | O=S1(=O)CC2(CN2)CN1 | 162.214 | 37.1505 | -1.3964 | 3 | 1 | 20 | 59.32 |
CC1=C(C=C)N=C(CN)S1 | C=Cc1nc(CN)sc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 154.238 | 44.8334 | 1.55322 | 3 | 1 | 20 | 38.91 |
OCC1CCS(=O)(=O)CN1 | O=S1(=O)CCC(CO)NC1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)CCCNC1 | 165.214 | 37.2803 | -1.2871 | 4 | 2 | 21 | 66.4 |
CC(C)(O)CS(=O)(=O)CO | CC(C)(O)CS(=O)(=O)CO | true | CCC(C)(C)CC(C)(C)C | 168.214 | 37.1704 | -0.8781 | 4 | 2 | 22 | 74.6 | |
CCC1=C(C)NC(S1)=NC | CCc1sc(=NC)[nH]c1C | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 156.254 | 44.2717 | 1.47752 | 2 | 1 | 22 | 28.15 |
C=NN1CCC(=O)S1(=O)=O | C=NN1CCC(=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=C1CCNS1(=O)=O | 162.17 | 34.7988 | -0.8359 | 4 | 0 | 16 | 66.81 |
ONC(=S)NCC#CC=C | C=CC#CCNC(=S)NO | false | CCCCCCC(C)CC | 156.21 | 43.4959 | 0.0291 | 2 | 3 | 18 | 44.29 | |
ClC1=CSC(=C1)C#CC=O | O=CC#Cc1cc(Cl)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 170.62 | 42.271 | 1.9519 | 2 | 0 | 13 | 17.07 |
NN1SC=C(C1=O)[N+]([O-])=O | Nn1scc([N+](=O)[O-])c1=O | false | CC(C)C1CCC(C)C1C | O=c1ccs[nH]1 | 161.142 | 35.3838 | -0.4682 | 6 | 1 | 13 | 91.16 |
CC12CC(OCO1)S2(=O)=O | CC12CC(OCO1)S2(=O)=O | true | CC12CCCC(C1)C2(C)C | O=S1(=O)C2CC1OCO2 | 164.182 | 32.7668 | -0.1485 | 4 | 0 | 18 | 52.6 |
CC1CC(=O)CNS1(=O)=O | CC1CC(=O)CNS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | O=C1CCS(=O)(=O)NC1 | 163.198 | 36.0085 | -0.7329 | 3 | 1 | 19 | 63.24 |
CCN=C1C=C(C)SN1O | CCN=c1cc(C)sn1O | false | CCCC1CC(C)CC1C | N=c1ccs[nH]1 | 158.226 | 40.3345 | 1.01592 | 4 | 1 | 20 | 37.52 |
CC1=CSC(=C1)C1CCN1 | Cc1csc(C2CCN2)c1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2CCN2)c1 | 153.25 | 44.4167 | 2.09092 | 2 | 1 | 21 | 12.03 |
CC(C#C)N1SN=CC1=O | C#CC(C)n1sncc1=O | false | CCC(C)C1CCCC1C | O=c1cns[nH]1 | 154.194 | 39.918 | 0.499 | 4 | 0 | 16 | 34.89 |
O=S1(=O)COC=C(N1)C#C | C#CC1=COCS(=O)(=O)N1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)COC=CN1 | 159.166 | 34.9235 | -0.6319 | 3 | 1 | 15 | 55.4 |
OC1(CNC1)C1=CSC=N1 | OC1(c2cscn2)CNC1 | false | CC1(C2CCCC2)CCC1 | c1nc(C2CNC2)cs1 | 156.21 | 38.8805 | -0.0661 | 4 | 2 | 18 | 45.15 |
CC=CN1SC(O)=CC1=N | CC=Cn1sc(O)cc1=N | false | CCCC1CC(C)CC1C | N=c1ccs[nH]1 | 156.21 | 40.8325 | 1.22527 | 4 | 2 | 18 | 49.01 |
OS(=O)(=O)C#CCC1CC1 | O=S(=O)(O)C#CCC1CC1 | false | CC(C)(C)CCCC1CC1 | C1CC1 | 160.194 | 36.6656 | 0.6352 | 2 | 1 | 18 | 54.37 |
CN1OCC(CN)NC1=S | CN1OCC(CN)NC1=S | true | CCC1CCC(C)C(C)C1 | S=C1NCCON1 | 161.23 | 42.2911 | -0.9348 | 3 | 2 | 21 | 50.52 |
CNN(C)S(=O)(=O)C1CO1 | CNN(C)S(=O)(=O)C1CO1 | true | CCC(C)C(C)(C)C1CC1 | C1CO1 | 166.202 | 35.4825 | -1.2613 | 4 | 1 | 20 | 61.94 |
NC1=C2CS(=O)(=O)N2C=C1 | Nc1ccn2c1CS2(=O)=O | false | CC1CCC2C1CC2(C)C | O=S1(=O)Cc2cccn21 | 158.182 | 36.8662 | -0.2382 | 4 | 1 | 16 | 65.09 |
CC1C(N)C2=C1C(=N)SN2 | CC1c2c([nH]sc2=N)C1N | false | CC1CCC2C(C)C(C)C12 | N=c1s[nH]c2c1CC2 | 155.226 | 39.8678 | 0.67257 | 3 | 3 | 19 | 65.66 |
O=CC1=C(CC#C)SN=N1 | C#CCc1snnc1C=O | false | CCCC1CCCC1CC | c1csnn1 | 152.178 | 37.8335 | 0.5263 | 4 | 0 | 14 | 42.85 |
CC1(C)CNC(=S)N1C=C | C=CN1C(=S)NCC1(C)C | false | CCC1C(C)CCC1(C)C | S=C1NCCN1 | 156.254 | 46.7157 | 1.0986 | 1 | 1 | 22 | 15.27 |
CN1CC2CCNN2C1=S | CN1CC2CCNN2C1=S | true | CC1CC2CCCC2C1C | S=C1NCC2CCNN12 | 157.242 | 43.4747 | -0.2044 | 2 | 1 | 21 | 18.51 |
C1CC2=C(SC=C2)C2NC12 | c1cc2c(s1)C1NC1CC2 | false | C1CC2CCC3CC3C2C1 | c1cc2c(s1)C1NC1CC2 | 151.234 | 42.3047 | 1.7072 | 2 | 1 | 19 | 21.94 |
CCCC(O)C1=NSC=C1 | CCCC(O)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.238 | 41.9818 | 1.9766 | 3 | 1 | 21 | 33.12 |
CCC12CN1C=CS2(=O)=O | CCC12CN1C=CS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)C=CN2CC21 | 159.21 | 37.7878 | 0.3079 | 3 | 0 | 19 | 37.15 |
NC(=S)NCC1NC1C=C | C=CC1NC1CNC(N)=S | false | CCC1CC1CCC(C)C | C1CN1 | 157.242 | 45.6968 | -0.654 | 2 | 3 | 21 | 59.99 |
CCC1=NC=C(S1)C(C)C | CCc1ncc(C(C)C)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 155.266 | 45.581 | 2.8289 | 2 | 0 | 23 | 12.89 |
O=CN1N=CC2=NSC=C12 | O=Cn1ncc2nscc21 | false | CCC1CCC2CCCC12 | c1n[nH]c2csnc12 | 153.166 | 37.5535 | 0.5311 | 5 | 0 | 13 | 47.78 |
CON1C=CC(C)S1(=O)=O | CON1C=CC(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CN1 | 163.198 | 36.3698 | 0.0954 | 3 | 0 | 19 | 46.61 |
NS(=O)(=O)C(=O)NC1CC1 | NS(=O)(=O)C(=O)NC1CC1 | true | CC(CC1CC1)C(C)(C)C | C1CC1 | 164.186 | 34.6609 | -0.8531 | 3 | 2 | 18 | 89.26 |
CC1=C(Cl)C(ON=C)=NN1 | C=NOc1n[nH]c(C)c1Cl | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 159.576 | 38.5117 | 1.36592 | 3 | 1 | 16 | 50.27 |
CC1=NC(N)=C(CC#C)S1 | C#CCc1sc(C)nc1N | false | CCCC1CC(C)CC1C | c1cscn1 | 152.222 | 43.8004 | 1.20942 | 3 | 1 | 18 | 38.91 |
O=CC1=NSN=C1N1CC1 | O=Cc1nsnc1N1CC1 | false | CCC1CCCC1C1CC1 | c1nsnc1N1CC1 | 155.182 | 37.5095 | 0.1706 | 5 | 0 | 15 | 45.86 |
CS(=O)(=O)C1=CC(=N)ON1 | CS(=O)(=O)c1cc(=N)o[nH]1 | false | CC1CCC(C(C)(C)C)C1 | N=c1cc[nH]o1 | 162.17 | 32.0232 | -0.50933 | 4 | 2 | 16 | 86.92 |
CC12CC1NN(C2)C(N)=S | CC12CC1NN(C(N)=S)C2 | false | CC(C)C1CC2CC2(C)C1 | C1NNC2CC12 | 157.242 | 43.1391 | -0.1712 | 2 | 2 | 21 | 41.29 |
CC1=C(C)N2C=NSC2=N1 | Cc1nc2sncn2c1C | false | CC1CC2CCCC2C1C | c1cn2cnsc2n1 | 153.21 | 40.338 | 1.40764 | 4 | 0 | 17 | 30.19 |
OC1=CSC2=C1CC1OC21 | Oc1csc2c1CC1OC21 | false | CC1CCC2C1CC1CC12 | c1cc2c(s1)C1OC1C2 | 154.19 | 37.3018 | 1.4497 | 3 | 1 | 16 | 32.76 |
ClC1=CN2C(=C)CCC2=C1 | C=C1CCc2cc(Cl)cn21 | false | CC1CC2CCC(C)C2C1 | C=C1CCc2cccn21 | 153.612 | 43.093 | 2.5584 | 1 | 0 | 18 | 4.93 |
CC1CS(=O)(=O)N(N1)C=N | CC1CS(=O)(=O)N(C=N)N1 | false | CCC1CC(C)CC1(C)C | O=S1(=O)CCNN1 | 163.202 | 37.0072 | -0.86803 | 4 | 2 | 19 | 73.26 |
CC1=C2NC(N)=CC2=NS1 | Cc1snc2cc(N)[nH]c12 | false | CC1CC2CCC(C)C2C1 | c1cc2nscc2[nH]1 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
O=S1(=O)N=CN2C=NCC12 | O=S1(=O)N=CN2C=NCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)N=CN2C=NCC21 | 159.17 | 36.3978 | -0.9719 | 4 | 0 | 15 | 62.1 |
CCN(C)S(=O)(=O)NC=N | CCN(C)S(=O)(=O)NC=N | true | CCCC(C)(C)C(C)CC | 165.218 | 39.1432 | -0.62043 | 3 | 2 | 21 | 73.26 | |
O=S1(=O)CC2CN2C=NO1 | O=S1(=O)CC2CN2C=NO1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CC2CN2C=NO1 | 162.17 | 33.8578 | -1.0261 | 5 | 0 | 16 | 58.74 |
CC1CC1N(C=N)C(N)=S | CC1CC1N(C=N)C(N)=S | true | CCC(C(C)C)C1CC1C | C1CC1 | 157.242 | 44.9771 | 0.54747 | 2 | 2 | 21 | 53.11 |
CC1=CSC(COC=C)=N1 | C=COCc1nc(C)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.222 | 41.837 | 2.11162 | 3 | 0 | 19 | 22.12 |
CC(N)CC#CS(N)(=O)=O | CC(N)CC#CS(N)(=O)=O | true | CC(C)CCCC(C)(C)C | 162.214 | 39.1496 | -1.0269 | 3 | 2 | 20 | 86.18 | |
CCOCC1=NC(O)=CS1 | CCOCc1nc(O)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 159.21 | 39.1088 | 1.3852 | 4 | 1 | 19 | 42.35 |
C#CC1=CSC=C1N1CC1 | C#Cc1cscc1N1CC1 | false | CCC1CCCC1C1CC1 | c1cc(N2CC2)cs1 | 149.218 | 44.467 | 1.5494 | 2 | 0 | 17 | 3.01 |
CN(C=O)C1=COC=C1Cl | CN(C=O)c1cocc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 159.572 | 38.185 | 1.5256 | 2 | 0 | 16 | 33.45 |
CNN(C(C)=C)S(N)(=O)=O | C=C(C)N(NC)S(N)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 165.218 | 38.8199 | -0.8401 | 3 | 2 | 21 | 75.43 | |
ClC1=C2CCN=CN2N=C1 | Clc1cnn2c1CCN=C2 | false | CC1CCC2CCCCC12 | C1=NCCc2ccnn21 | 155.588 | 39.698 | 0.969 | 3 | 0 | 16 | 30.18 |
OCCC1=CC=NC=C1Cl | OCCc1ccncc1Cl | false | CCCC1CCCCC1C | c1ccncc1 | 157.6 | 40.0368 | 1.2698 | 2 | 1 | 18 | 33.12 |
CCC(=O)N(C)C(=S)NN | CCC(=O)N(C)C(=S)NN | true | CCC(C)C(C)C(C)CC | 161.23 | 42.9821 | -0.397 | 3 | 2 | 21 | 58.36 | |
CNC1=CC(Cl)=C(O1)C=C | C=Cc1oc(NC)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1ccoc1 | 157.6 | 43.3557 | 2.6177 | 2 | 1 | 18 | 25.17 |
CC(C=O)=CC1=NC=NS1 | CC(C=O)=Cc1ncns1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 154.194 | 39.624 | 1.1403 | 4 | 0 | 16 | 42.85 |
CC=NOCC1=CC=NS1 | CC=NOCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 156.21 | 41.069 | 1.6654 | 4 | 0 | 18 | 34.48 |
CCCC1=C(O)SC=C1N | CCCc1c(N)csc1O | false | CCCC1C(C)CCC1C | c1ccsc1 | 157.238 | 44.3912 | 1.9884 | 3 | 2 | 21 | 46.25 |
CC1CC2=C(O)SC(O)=C12 | CC1Cc2c(O)sc(O)c21 | false | CC1CC(C)C2C(C)CC12 | c1scc2c1CC2 | 156.206 | 39.7676 | 1.8189 | 3 | 2 | 18 | 40.46 |
O=S(=O)(C=CC#C)N1CC1 | C#CC=CS(=O)(=O)N1CC1 | false | CCCCC(C)(C)C1CC1 | C1CN1 | 157.194 | 38.4658 | -0.2213 | 2 | 0 | 17 | 37.15 |
CON=CC1=CSC=C1N | CON=Cc1cscc1N | false | CCCCC1CCCC1C | c1ccsc1 | 156.21 | 43.3344 | 1.3106 | 4 | 1 | 18 | 47.61 |
CS(=O)(=O)CC(=C)C1CN1 | C=C(CS(C)(=O)=O)C1CN1 | false | CC(CC(C)(C)C)C1CC1 | C1CN1 | 161.226 | 40.6415 | -0.441 | 3 | 1 | 21 | 56.08 |
CC(C)=NN(C=O)C(N)=S | CC(C)=NN(C=O)C(N)=S | true | CCC(CC(C)C)C(C)C | 159.214 | 43.4714 | 0.0842 | 3 | 1 | 19 | 58.69 | |
C#CC1=C2C=CSC2=CN1 | C#Cc1[nH]cc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2c[nH]cc2s1 | 147.202 | 44.1107 | 2.2107 | 1 | 1 | 15 | 15.79 |
CC1=C2CN=CN2SC1=O | Cc1c2n(sc1=O)C=NC2 | false | CC1CC2CCCC2C1C | O=c1cc2n(s1)C=NC2 | 154.194 | 40.91 | 0.60822 | 4 | 0 | 16 | 34.36 |
OC1CNCC2=C1SN=C2 | OC1CNCc2cnsc21 | false | CC1CCCC2CCCC12 | c1nsc2c1CNCC2 | 156.21 | 38.7805 | 0.2797 | 4 | 2 | 18 | 45.15 |
CC1=C(C)S(=O)(=O)C2CN12 | CC1=C(C)S(=O)(=O)C2CN12 | true | CC1C2CC2C(C)(C)C1C | O=S1(=O)C=CN2CC21 | 159.21 | 37.7878 | 0.3079 | 3 | 0 | 19 | 37.15 |
CC=CC(C=O)S(N)(=O)=O | CC=CC(C=O)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 163.198 | 37.7732 | -0.5815 | 3 | 1 | 19 | 77.23 | |
CCNC1=NC=C(CO)S1 | CCNc1ncc(CO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 158.226 | 42.2005 | 1.0672 | 4 | 2 | 20 | 45.15 |
CC#CC1=CN=C(S1)C=O | CC#Cc1cnc(C=O)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 151.19 | 40.0535 | 1.327 | 3 | 0 | 15 | 29.96 |
CC1CS(=O)(=O)N=CN1C | CC1CS(=O)(=O)N=CN1C | true | CC1CCC(C)(C)CC1C | O=S1(=O)CCNC=N1 | 162.214 | 39.5038 | -0.3216 | 3 | 0 | 20 | 49.74 |
CCS(=O)(=O)CCC(C)=C | C=C(C)CCS(=O)(=O)CC | false | CCC(C)(C)CCC(C)C | 162.254 | 43.7588 | 1.3873 | 2 | 0 | 24 | 34.14 | |
CC12CS(=O)(=O)C1CCO2 | CC12CS(=O)(=O)C1CCO2 | true | CC1(C)CC2(C)CCCC12 | O=S1(=O)CC2OCCC21 | 162.21 | 36.5488 | -0.0376 | 3 | 0 | 20 | 43.37 |
CC(C)C1=C(C)C(Cl)=CO1 | Cc1c(Cl)coc1C(C)C | false | CC(C)C1CCC(C)C1C | c1ccoc1 | 158.628 | 42.544 | 3.36482 | 1 | 0 | 21 | 13.14 |
CC=NN=C(N)S(C)(=O)=O | CC=NN=C(N)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 163.202 | 40.6322 | -0.6486 | 4 | 1 | 19 | 84.88 | |
CC(C=C)C1=NC(C)=NS1 | C=CC(C)c1nc(C)ns1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 154.238 | 43.258 | 2.13602 | 3 | 0 | 20 | 25.78 |
O=C1OC2=C(SN=C2)C=C1 | O=c1ccc2sncc2o1 | false | CC1CCC2CCCC2C1 | O=c1ccc2sncc2o1 | 153.162 | 38.156 | 1.2495 | 4 | 0 | 13 | 43.1 |
NN=CCC1=CSC(=O)N1 | NN=CCc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 157.198 | 41.3231 | -0.0766 | 4 | 2 | 17 | 71.24 |
CC(=C)C1=C(O)NC(=O)S1 | C=C(C)c1sc(=O)[nH]c1O | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 157.194 | 41.3125 | 1.1751 | 3 | 2 | 17 | 53.09 |
CC1(C)C2C=CC1S2(=O)=O | CC1(C)C2C=CC1S2(=O)=O | true | CC1(C)C2CCC1C2(C)C | O=S1(=O)C2C=CC1C2 | 158.222 | 39.4168 | 0.748 | 2 | 0 | 20 | 34.14 |
CC1=CCC2NC(=S)NC12 | CC1=CCC2NC(=S)NC12 | true | CC1CC2CCC(C)C2C1 | S=C1NC2C=CCC2N1 | 154.238 | 44.8194 | 0.5513 | 1 | 2 | 20 | 24.06 |
NC1=NN2OC=C(Cl)C2=C1 | Nc1cc2c(Cl)con2n1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccon2n1 | 157.56 | 36.8804 | 1.1629 | 4 | 1 | 14 | 56.46 |
OC1C2CC2C=CS1(=O)=O | O=S1(=O)C=CC2CC2C1O | false | CC1C2CC2CCC1(C)C | O=S1(=O)C=CC2CC2C1 | 160.194 | 35.6636 | -0.117 | 3 | 1 | 18 | 54.37 |
CC(O)C1=CSN=C1CN | CC(O)c1csnc1CN | false | CCC1CCCC1C(C)C | c1cnsc1 | 158.226 | 40.6392 | 0.6551 | 4 | 2 | 20 | 59.14 |
C(C1CCO1)C1=CC=NS1 | c1cc(CC2CCO2)sn1 | false | C1CCC(CC2CCC2)C1 | c1cc(CC2CCO2)sn1 | 155.222 | 40.175 | 1.4745 | 3 | 0 | 19 | 22.12 |
CCC1=CCC2=C1C=NS2 | CCC1=CCc2sncc21 | false | CCC1CCC2CCCC12 | C1=Cc2cnsc2C1 | 151.234 | 44.086 | 2.4926 | 2 | 0 | 19 | 12.89 |
OC1=C(SN=C1)C#CC#N | N#CC#Cc1sncc1O | false | CCCCC1CCCC1C | c1cnsc1 | 150.162 | 36.2698 | 0.72378 | 4 | 1 | 12 | 56.91 |
NS(=O)(=O)C=CNC1CC1 | NS(=O)(=O)C=CNC1CC1 | true | CC(C)(C)CCCC1CC1 | C1CC1 | 162.214 | 38.4049 | -0.5019 | 3 | 2 | 20 | 72.19 |
CCCC1=CC(Cl)=C(O)N1 | CCCc1cc(Cl)c(O)[nH]1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 159.616 | 41.4625 | 2.3262 | 1 | 2 | 20 | 36.02 |
CC(=C)CN=C1NSC=N1 | C=C(C)CN=c1ncs[nH]1 | false | CC(C)CCC1CCCC1 | N=c1ncs[nH]1 | 155.226 | 41.7087 | 0.948 | 3 | 1 | 19 | 41.04 |
CCS(=O)(=O)OC(C)C#N | CCS(=O)(=O)OC(C)C#N | true | CCC(C)CC(C)(C)CC | 163.198 | 35.6208 | 0.26478 | 4 | 0 | 19 | 67.16 | |
CC1CC(N)C2=C1SN=C2 | CC1CC(N)c2cnsc21 | false | CC1CC(C)C2CCCC12 | c1nsc2c1CCC2 | 154.238 | 42.0744 | 1.6501 | 3 | 1 | 20 | 38.91 |
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