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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=CC2=C(S1)C(=C)C=N2 | C=C1C=Nc2cc(C)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1C=Nc2ccsc21 | 149.218 | 46.242 | 2.78562 | 2 | 0 | 17 | 12.36 |
CC(C)COCS(O)(=O)=O | CC(C)COCS(=O)(=O)O | false | CC(C)CCCC(C)(C)C | 168.214 | 37.2056 | 0.5043 | 3 | 1 | 22 | 63.6 | |
COC1=CC2=C(N1)N=NS2 | COc1cc2snnc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2snnc2[nH]1 | 155.182 | 38.3177 | 1.028 | 4 | 1 | 15 | 50.8 |
CC1=NC2=C(CCNC2)S1 | Cc1nc2c(s1)CCNC2 | false | CC1CC2CCCCC2C1 | c1nc2c(s1)CCNC2 | 154.238 | 42.2617 | 1.09722 | 3 | 1 | 20 | 24.92 |
O=S1(=O)NCCCCCO1 | O=S1(=O)NCCCCCO1 | true | CC1(C)CCCCCCC1 | O=S1(=O)NCCCCCO1 | 165.214 | 36.7255 | 0.0213 | 3 | 1 | 21 | 55.4 |
CC1COC2=C(N1)SN=N2 | CC1COc2nnsc2N1 | false | CC1CCC2CCCC2C1 | C1COc2nnsc2N1 | 157.198 | 38.4887 | 0.7309 | 5 | 1 | 17 | 47.04 |
CC=CN(C=O)C(=S)NN | CC=CN(C=O)C(=S)NN | true | CCCC(CC)C(C)CC | 159.214 | 42.6381 | -0.2734 | 3 | 2 | 19 | 58.36 | |
CNCCN1C=C(Cl)C=N1 | CNCCn1cc(Cl)cn1 | false | CCCCC1CCC(C)C1 | c1cn[nH]c1 | 159.62 | 41.1637 | 0.7559 | 3 | 1 | 20 | 29.85 |
O=C1C=NSN1C=CC#C | C#CC=Cn1sncc1=O | false | CCCCC1CCCC1C | O=c1cns[nH]1 | 152.178 | 40.537 | 0.4087 | 4 | 0 | 14 | 34.89 |
NC1=CC(=NC=C1Cl)C#C | C#Cc1cc(N)c(Cl)cn1 | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 152.584 | 41.5944 | 1.2985 | 2 | 1 | 15 | 38.91 |
CC(=C)OC1=NN=C(N)S1 | C=C(C)Oc1nnc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1nncs1 | 157.198 | 39.7634 | 1.0327 | 5 | 1 | 17 | 61.03 |
CN=C(N)C#CS(O)(=O)=O | CN=C(N)C#CS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 162.17 | 36.871 | -1.1779 | 3 | 2 | 16 | 92.75 | |
CNN1C(=C)CNS1(=O)=O | C=C1CNS(=O)(=O)N1NC | false | CCC1C(C)CCC1(C)C | C=C1CNS(=O)(=O)N1 | 163.202 | 36.9612 | -1.2155 | 3 | 2 | 19 | 61.44 |
CS(=O)(=O)NC1CCOC1 | CS(=O)(=O)NC1CCOC1 | true | CC(C)(C)CC1CCCC1 | C1CCOC1 | 165.214 | 37.2035 | -0.6755 | 3 | 1 | 21 | 55.4 |
CN1CCS(=O)(=O)OC=N1 | CN1CCS(=O)(=O)OC=N1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CCNN=CO1 | 164.186 | 35.9938 | -0.7785 | 5 | 0 | 18 | 58.97 |
O=COC=CC1=CSC=N1 | O=COC=Cc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.178 | 38.297 | 1.2868 | 4 | 0 | 15 | 39.19 |
CN(C)C1(CC1)S(N)(=O)=O | CN(C)C1(S(N)(=O)=O)CC1 | false | CC(C)C1(C(C)(C)C)CC1 | C1CC1 | 164.23 | 38.7592 | -0.6734 | 3 | 1 | 22 | 63.4 |
O=S1(=O)CCCC2(CC2)O1 | O=S1(=O)CCCC2(CC2)O1 | true | CC1(C)CCCC2(CC2)C1 | O=S1(=O)CCCC2(CC2)O1 | 162.21 | 36.0708 | 0.6592 | 3 | 0 | 20 | 43.37 |
COCCC(=C)S(N)(=O)=O | C=C(CCOC)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 165.214 | 38.7402 | -0.1749 | 3 | 1 | 21 | 69.39 | |
CC12CC=CS(=O)(=O)C1N2 | CC12CC=CS(=O)(=O)C1N2 | true | CC1(C)CCCC2(C)CC12 | O=S1(=O)C=CCC2NC21 | 159.21 | 38.0055 | 0.0066 | 3 | 1 | 19 | 56.08 |
CC1N(N=C)C(=S)NC1=O | C=NN1C(=S)NC(=O)C1C | false | CCC1C(C)CC(C)C1C | O=C1CNC(=S)N1 | 157.198 | 41.5907 | -0.2928 | 3 | 1 | 17 | 44.7 |
OC1=CSC(=N1)C(=C)C#C | C#CC(=C)c1nc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 151.19 | 41.6458 | 1.4951 | 3 | 1 | 15 | 33.12 |
CC(N)=CS(=O)(=O)NC=N | CC(N)=CS(=O)(=O)NC=N | true | CCCC(C)(C)CC(C)C | 163.202 | 38.7836 | -0.66713 | 4 | 3 | 19 | 96.04 | |
CCC1(CS(O)(=O)=O)CO1 | CCC1(CS(=O)(=O)O)CO1 | false | CCC1(CC(C)(C)C)CC1 | C1CO1 | 166.198 | 35.3896 | 0.0532 | 3 | 1 | 20 | 66.9 |
NCC1=NC2=CSC=C2N1 | NCc1nc2cscc2[nH]1 | false | CCC1CC2CCCC2C1 | c1nc2cscc2[nH]1 | 153.21 | 41.8621 | 1.0831 | 3 | 2 | 17 | 54.7 |
O=S1(=O)OCCC1C1CN1 | O=S1(=O)OCCC1C1CN1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)OCCC1C1CN1 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 65.31 |
CNN=C1N=COC=C1Cl | CNN=c1ncocc1Cl | false | CCCC1CCCCC1C | N=c1ccocn1 | 159.576 | 36.1357 | 0.3631 | 4 | 1 | 16 | 50.42 |
CCOS(=O)(=O)C=NNC | CCOS(=O)(=O)C=NNC | true | CCCCC(C)(C)CCC | 166.202 | 38.0975 | -0.4846 | 5 | 1 | 20 | 67.76 | |
COC1=CS(=O)(=O)NCC1 | COC1=CS(=O)(=O)NCC1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCCN1 | 163.198 | 36.6315 | -0.2027 | 3 | 1 | 19 | 55.4 |
CC(C)S(=O)(=O)NNC=O | CC(C)S(=O)(=O)NNC=O | true | CCCCC(C)(C)C(C)C | 166.202 | 36.3912 | -1.0248 | 3 | 2 | 20 | 75.27 | |
CNC(=O)C1=CSC=C1Cl | CNC(=O)c1cscc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 175.64 | 42.7192 | 1.7611 | 2 | 1 | 16 | 29.1 |
ON=C1SC=C2CC=NN12 | ON=c1scc2n1N=CC2 | false | CCC1CCC2CCCC12 | N=c1scc2n1N=CC2 | 155.182 | 37.2525 | 0.2295 | 5 | 1 | 15 | 49.88 |
NC1=C(O)SC(=C1)C1CC1 | Nc1cc(C2CC2)sc1O | false | CC1CC(C2CC2)CC1C | c1csc(C2CC2)c1 | 155.222 | 42.3712 | 1.9133 | 3 | 2 | 19 | 46.25 |
CC1=C2CC=CC2=C(N)S1 | Cc1sc(N)c2c1CC=C2 | false | CC1CC(C)C2CCCC12 | C1=Cc2cscc2C1 | 151.234 | 46.2064 | 2.20802 | 2 | 1 | 19 | 26.02 |
NS(=O)(=O)N1C=NCC1=C | C=C1CN=CN1S(N)(=O)=O | false | CC1CCCC1C(C)(C)C | C=C1CN=CN1 | 161.186 | 37.4452 | -0.9525 | 3 | 1 | 17 | 75.76 |
CC1CN1C1=C(C)N=NS1 | Cc1nnsc1N1CC1C | false | CC1CCCC1C1CC1C | c1nnsc1N1CC1 | 155.226 | 41.454 | 1.05502 | 4 | 0 | 19 | 28.79 |
COCS(=O)(=O)C(C)C=O | COCS(=O)(=O)C(C)C=O | true | CCCC(C)(C)C(C)CC | 166.198 | 36.3218 | -0.4075 | 4 | 0 | 20 | 60.44 | |
C=CCC1=CSC(C=O)=C1 | C=CCc1csc(C=O)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.218 | 43.6075 | 2.2891 | 2 | 0 | 18 | 17.07 |
CN1SC(C=C)=C(C)C1=O | C=Cc1sn(C)c(=O)c1C | false | CCC1CC(C)C(C)C1C | O=c1ccs[nH]1 | 155.222 | 44.388 | 1.39822 | 3 | 0 | 19 | 22 |
CN1NS(=O)(=O)CCC1=O | CN1NS(=O)(=O)CCC1=O | true | CC1CCC(C)(C)CC1C | O=C1CCS(=O)(=O)NN1 | 164.186 | 34.3095 | -1.3171 | 3 | 1 | 18 | 66.48 |
CCC1NN=CCS1(=O)=O | CCC1NN=CCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CC=NNC1 | 162.214 | 39.4935 | -0.2737 | 4 | 1 | 20 | 58.53 |
ClC1=COC2=C1C(=C)CC2 | C=C1CCc2occ(Cl)c21 | false | CC1CCC2CCC(C)C12 | C=C1CCc2occc21 | 154.596 | 41.073 | 2.8924 | 1 | 0 | 17 | 13.14 |
CC1(CNS1(=O)=O)N1CC1 | CC1(N2CC2)CNS1(=O)=O | false | CC1(C)CCC1(C)C1CC1 | O=S1(=O)NCC1N1CC1 | 162.214 | 36.9005 | -1.0488 | 3 | 1 | 20 | 49.18 |
CCC1C2CS(=O)(=O)OC12 | CCC1C2CS(=O)(=O)OC12 | true | CCC1C2CC(C)(C)CC12 | O=S1(=O)CC2CC2O1 | 162.21 | 35.9308 | 0.371 | 3 | 0 | 20 | 43.37 |
CON=CC=CS(C)(=O)=O | CON=CC=CS(C)(=O)=O | true | CCCCCCC(C)(C)C | 163.198 | 39.4848 | 0.1769 | 4 | 0 | 19 | 55.73 | |
O=S1(=O)OCC2=CCCN12 | O=S1(=O)OCC2=CCCN21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)OCC2=CCCN21 | 161.182 | 34.2778 | -0.149 | 3 | 0 | 17 | 46.61 |
CC1=CSC2=C1SC(=O)N2 | Cc1csc2[nH]c(=O)sc12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2sccc2s1 | 171.246 | 45.0597 | 1.95952 | 3 | 1 | 15 | 32.86 |
CCC1C(C)COS1(=O)=O | CCC1C(C)COS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CCCO1 | 164.226 | 38.1148 | 0.7611 | 3 | 0 | 22 | 43.37 |
CC1NCC2=C1C(N)=NS2 | CC1NCc2snc(N)c21 | false | CC1CCC2CCC(C)C12 | c1nsc2c1CNC2 | 155.226 | 41.7811 | 0.8895 | 4 | 2 | 19 | 50.94 |
O=S1(=O)CNCC2OC2C1 | O=S1(=O)CNCC2OC2C1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CNCC2OC2C1 | 163.198 | 35.3175 | -1.2707 | 4 | 1 | 19 | 58.7 |
OC1CC=C(C=C)S1(=O)=O | C=CC1=CCC(O)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)C=CCC1 | 160.194 | 37.8236 | 0.1932 | 3 | 1 | 18 | 54.37 |
NC(=O)NC1=CC=C(N)S1 | NC(=O)Nc1ccc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 157.198 | 41.9375 | 0.8209 | 3 | 3 | 17 | 81.14 |
CCC1=C(C=CS1)C(C)=O | CCc1sccc1C(C)=O | false | CCC1CCCC1C(C)C | c1ccsc1 | 154.234 | 43.7015 | 2.5131 | 2 | 0 | 20 | 17.07 |
CN1N2CC2CCS1(=O)=O | CN1N2CC2CCS1(=O)=O | true | CC1C2CC2CCC1(C)C | O=S1(=O)CCC2CN2N1 | 162.214 | 36.6608 | -0.7491 | 3 | 0 | 20 | 40.39 |
NC(=S)NC1=CC(O)CC1 | NC(=S)NC1=CC(O)CC1 | true | CC(C)CC1CCC(C)C1 | C1=CCCC1 | 158.226 | 43.2449 | -0.1418 | 2 | 3 | 20 | 58.28 |
O=S1(=O)COCCC=NN1 | O=S1(=O)COCCC=NN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)COCCC=NN1 | 164.186 | 35.9835 | -0.7306 | 4 | 1 | 18 | 67.76 |
CNC1CNC1S(O)(=O)=O | CNC1CNC1S(=O)(=O)O | false | CCC1CCC1C(C)(C)C | C1CNC1 | 166.202 | 36.187 | -1.6085 | 4 | 3 | 20 | 78.43 |
NC(=S)NN=CC#CC=C | C=CC#CC=NNC(N)=S | false | CCCCCCCC(C)C | 153.21 | 46.3861 | -0.0052 | 2 | 2 | 17 | 50.41 | |
S=C1NC2C3OC=CC23N1 | S=C1NC2C3OC=CC23N1 | true | CC1CC2C3CCCC32C1 | S=C1NC2C3OC=CC23N1 | 154.194 | 39.4014 | -0.5024 | 2 | 2 | 16 | 33.29 |
CC=C1C2CN2NS1(=O)=O | CC=C1C2CN2NS1(=O)=O | true | CCC1C2CC2CC1(C)C | C=C1C2CN2NS1(=O)=O | 160.198 | 36.3065 | -0.5776 | 3 | 1 | 18 | 49.18 |
CC=CCC1CS(=O)(=O)N1 | CC=CCC1CS(=O)(=O)N1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCN1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
O=C1N=CN2SC=CC2=N1 | O=c1ncn2sccc2n1 | false | CC1CCC2CCCC2C1 | O=c1ncn2sccc2n1 | 153.166 | 37.134 | 0.151 | 5 | 0 | 13 | 47.26 |
CC1=CCN(CC1)C(N)=S | CC1=CCN(C(N)=S)CC1 | false | CC1CCC(C(C)C)CC1 | C1=CCNCC1 | 156.254 | 46.7324 | 0.882 | 1 | 1 | 22 | 29.26 |
CC(O)C1=CC(=N)N(N)S1 | CC(O)c1cc(=N)n(N)s1 | false | CC(C)C1CC(C)C(C)C1 | N=c1ccs[nH]1 | 159.214 | 38.9479 | -0.20383 | 5 | 3 | 19 | 75.03 |
CC1CN2C1C(=C)NC2=S | C=C1NC(=S)N2CC(C)C12 | false | CC1CC(C)C2C(C)CC12 | C=C1NC(=S)N2CCC12 | 154.238 | 44.5317 | 0.7085 | 1 | 1 | 20 | 15.27 |
CC1=C2CC3OC3C2=NS1 | Cc1snc2c1CC1OC21 | false | CC1CCC2C1CC1CC12 | c1snc2c1CC1OC21 | 153.206 | 38.169 | 1.44752 | 3 | 0 | 17 | 25.42 |
CN1N=C(SC1=O)[N+]([O-])=O | Cn1nc([N+](=O)[O-])sc1=O | false | CC(C)C1CC(C)C(C)C1 | O=c1[nH]ncs1 | 161.142 | 34.0094 | -0.25 | 6 | 0 | 13 | 78.03 |
NC(=O)C1=C2NCC2=CS1 | NC(=O)c1scc2c1NC2 | false | CC(C)C1CCC2CCC21 | c1scc2c1CN2 | 154.194 | 40.1636 | 0.7725 | 3 | 2 | 16 | 55.12 |
O=S1(=O)NCC=CCC=C1 | O=S1(=O)C=CCC=CCN1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CCC=CCN1 | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
CC1NCC1C1=CSN=N1 | CC1NCC1c1csnn1 | false | CC1CCC1C1CCCC1 | c1snnc1C1CNC1 | 155.226 | 40.1147 | 0.6134 | 4 | 1 | 19 | 37.81 |
CCC(=COC)S(C)(=O)=O | CCC(=COC)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 164.226 | 40.2268 | 0.9288 | 3 | 0 | 22 | 43.37 | |
CC(=C)CC(O)S(O)(=O)=O | C=C(C)CC(O)S(=O)(=O)O | false | CC(C)CC(C)C(C)(C)C | 166.198 | 36.9864 | 0.1588 | 3 | 2 | 20 | 74.6 | |
CCOC1=CSC(OC)=N1 | CCOc1csc(OC)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 159.21 | 39.835 | 1.5504 | 4 | 0 | 19 | 31.35 |
CC1C2(C)CC(O2)S1(=O)=O | CC1C2(C)CC(O2)S1(=O)=O | true | CC1C2(C)CC(C2)C1(C)C | O=S1(=O)CC2CC1O2 | 162.21 | 36.2768 | 0.3084 | 3 | 0 | 20 | 43.37 |
CC1NCS(=O)(=O)C(C)=C1 | CC1=CC(C)NCS1(=O)=O | false | CC1CCC(C)(C)C(C)C1 | O=S1(=O)C=CCNC1 | 161.226 | 40.1415 | 0.2542 | 3 | 1 | 21 | 46.17 |
CCC1=C2CNC2=C(C)S1 | CCc1sc(C)c2c1CN2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CN2 | 153.25 | 45.7607 | 2.54442 | 2 | 1 | 21 | 12.03 |
C=CN1C(=S)NC=CC1=C | C=CN1C(=C)C=CNC1=S | false | CCC1C(C)CCCC1C | C=C1C=CNC(=S)N1 | 152.222 | 46.0497 | 1.3474 | 1 | 1 | 18 | 15.27 |
CC1CC(=O)C(C)S1(=O)=O | CC1CC(=O)C(C)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | O=C1CCS(=O)(=O)C1 | 162.21 | 37.4678 | 0.151 | 3 | 0 | 20 | 51.21 |
CC1C2CC(C)NC(=S)N12 | CC1CC2C(C)N2C(=S)N1 | false | CC1CC(C)C2C(C)C2C1 | S=C1NCCC2CN12 | 156.254 | 44.9017 | 0.7258 | 1 | 1 | 22 | 15.04 |
CC1ONC(=S)N(C)C1=N | CC1ONC(=S)N(C)C1=N | true | CC1CCC(C)C(C)C1C | N=C1CONC(=S)N1 | 159.214 | 41.7704 | 0.10367 | 3 | 2 | 19 | 48.35 |
ClC1=C(OC(C=O)=C1)C=C | C=Cc1oc(C=O)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1ccoc1 | 156.568 | 39.1965 | 2.3885 | 2 | 0 | 15 | 30.21 |
CN(C=O)C1=C(O)SC=C1 | CN(C=O)c1ccsc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.194 | 40.4508 | 1.0463 | 3 | 1 | 17 | 40.54 |
CCC1=CSC2=C1OCO2 | CCc1csc2c1OCO2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)OCO2 | 156.206 | 39.82 | 2.0392 | 3 | 0 | 18 | 18.46 |
CC1(CN1C(=S)NO)C#C | C#CC1(C)CN1C(=S)NO | false | CCC(C)C1CC1(C)CC | C1CN1 | 156.21 | 41.4642 | -0.0424 | 2 | 2 | 18 | 35.27 |
NN1C=CC(Cl)=C(N)C1=O | Nc1c(Cl)ccn(N)c1=O | false | CC1CCC(C)C(C)C1C | O=c1cccc[nH]1 | 159.576 | 40.2748 | -0.2023 | 4 | 2 | 16 | 74.04 |
ON1CC2(CN2)CS1(=O)=O | O=S1(=O)CC2(CN2)CN1O | false | CC1CC2(CC2)CC1(C)C | O=S1(=O)CC2(CN2)CN1 | 164.186 | 33.013 | -1.637 | 4 | 2 | 18 | 79.55 |
OC1CC2=C(C1)C(Cl)=CS2 | OC1Cc2scc(Cl)c2C1 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCC2 | 174.652 | 42.7438 | 1.861 | 2 | 1 | 17 | 20.23 |
CC12CCN1C(=S)NOC2 | CC12CCN1C(=S)NOC2 | true | CC1CCCC2(C)CCC12 | S=C1NOCC2CCN12 | 158.226 | 41.4137 | 0.2705 | 2 | 1 | 20 | 24.5 |
CCC1=CC2=C(N1)N=NS2 | CCc1cc2snnc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2snnc2[nH]1 | 153.21 | 41.1437 | 1.5818 | 3 | 1 | 17 | 41.57 |
CN(NCCC#C)C(N)=S | C#CCCNN(C)C(N)=S | false | CCCCCC(C)C(C)C | 157.242 | 46.0011 | -0.3103 | 2 | 2 | 21 | 41.29 | |
CC1=C2N3CC(C3)C2=CS1 | Cc1scc2c1N1CC2C1 | false | CC1CCC2C3CC(C3)C12 | c1scc2c1C1CN2C1 | 151.234 | 44.01 | 1.97372 | 2 | 0 | 19 | 3.24 |
NN=C1OC(N)=C(S1)C=C | C=Cc1sc(=NN)oc1N | false | CCC1CC(C)C(CC)C1 | N=c1occs1 | 157.198 | 40.8388 | 0.3407 | 5 | 2 | 17 | 77.54 |
CC(C)=CN(N=C)C(N)=S | C=NN(C=C(C)C)C(N)=S | false | CCC(CC(C)C)C(C)C | 157.242 | 47.6044 | 1.0713 | 2 | 1 | 21 | 41.62 | |
C=CCCS(=O)(=O)N1CC1 | C=CCCS(=O)(=O)N1CC1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 161.226 | 40.1738 | 0.2079 | 2 | 0 | 21 | 37.15 |
O=S1(=O)NC=C2C=NOC12 | O=S1(=O)NC=C2C=NOC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NC=C2C=NOC21 | 160.154 | 33.5035 | -0.8546 | 4 | 1 | 14 | 67.76 |
CCN1C=C(CN)SC1=N | CCn1cc(CN)sc1=N | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 157.242 | 41.7291 | 0.50767 | 4 | 2 | 21 | 54.8 |
CC(N)C1COS(=O)(=O)N1 | CC(N)C1COS(=O)(=O)N1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)NCCO1 | 166.202 | 35.4449 | -1.4332 | 4 | 2 | 20 | 81.42 |
CC#CC(=O)C1=NN=CS1 | CC#CC(=O)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 152.178 | 37.6895 | 0.7441 | 4 | 0 | 14 | 42.85 |
CNC1=NSC(=C1)C(C)O | CNc1cc(C(C)O)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 158.226 | 42.2945 | 1.2381 | 4 | 2 | 20 | 45.15 |
OC(C1CN1)C1=CSC=N1 | OC(c1cscn1)C1CN1 | false | CC(C1CCCC1)C1CC1 | c1nc(CC2CN2)cs1 | 156.21 | 38.8645 | 0.1483 | 4 | 2 | 18 | 55.06 |
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