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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NN1C=C(N)C(Cl)=C1C#C | C#Cc1c(Cl)c(N)cn1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 155.588 | 41.9398 | 0.4188 | 3 | 2 | 16 | 56.97 |
CC1CN2C(=S)NCC2=C1 | CC1C=C2CNC(=S)N2C1 | false | CC1CC2CCC(C)C2C1 | S=C1NCC2=CCCN12 | 154.238 | 44.5537 | 0.7101 | 1 | 1 | 20 | 15.27 |
C=CC1CCS(=O)(=O)CO1 | C=CC1CCS(=O)(=O)CO1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CCCOC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
NC(=CC#N)C1=NSC=C1 | N#CC=C(N)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 151.194 | 39.8914 | 0.96628 | 4 | 1 | 15 | 62.7 |
C=CC1=CSN(N=C)C1=O | C=Cc1csn(N=C)c1=O | false | CCC1CCC(CC)C1C | O=c1ccs[nH]1 | 154.194 | 43.617 | 1.0165 | 4 | 0 | 16 | 34.36 |
CC(NNC(N)=S)C(C)=O | CC(=O)C(C)NNC(N)=S | false | CC(C)CCC(C)C(C)C | 161.23 | 43.1998 | -0.6983 | 3 | 3 | 21 | 67.15 | |
CC1=CN2NC=NC2=C1Cl | Cc1cn2[nH]cnc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2nc[nH]n2c1 | 155.588 | 39.2897 | 1.62422 | 2 | 1 | 16 | 33.09 |
COC1=C(N)C=NC=C1Cl | COc1c(N)cncc1Cl | false | CCC1C(C)CCCC1C | c1ccncc1 | 158.588 | 40.2114 | 1.3258 | 3 | 1 | 17 | 48.14 |
CN1N=CC(Cl)=C1CCN | Cn1ncc(Cl)c1CCN | false | CCCC1C(C)CCC1C | c1cn[nH]c1 | 159.62 | 40.9764 | 0.5747 | 3 | 1 | 20 | 43.84 |
C=C(OS(=O)(=O)C#C)C=O | C#CS(=O)(=O)OC(=C)C=O | false | CCC(C)CC(C)(C)CC | 160.15 | 34.0418 | -0.3639 | 4 | 0 | 14 | 60.44 | |
C=CC(C#N)C1=CN=NS1 | C=CC(C#N)c1cnns1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 151.194 | 38.46 | 1.33128 | 4 | 0 | 15 | 49.57 |
CCNC(=S)N(O)CC=C | C=CCN(O)C(=S)NCC | false | CCCC(C)C(C)CCC | 160.242 | 44.9642 | 0.758 | 2 | 2 | 22 | 35.5 | |
CCCCC1=CSC=C1Cl | CCCCc1cscc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 174.696 | 47.941 | 3.7441 | 1 | 0 | 21 | 0 |
CCN1SC2=NC=NC2=C1 | CCn1cc2ncnc-2s1 | false | CCC1CC2CCCC2C1 | c1nc2c[nH]sc-2n1 | 153.21 | 40.195 | 1.4643 | 4 | 0 | 17 | 30.71 |
C=CC1OC1C1=CC=NS1 | C=CC1OC1c1ccns1 | false | CCC1CC1C1CCCC1 | c1cc(C2CO2)sn1 | 153.206 | 39.925 | 1.769 | 3 | 0 | 17 | 25.42 |
CC(N)CCC1=NN=CS1 | CC(N)CCc1nncs1 | false | CC(C)CCC1CCCC1 | c1nncs1 | 157.242 | 41.8794 | 0.8179 | 4 | 1 | 21 | 51.8 |
CN1CC(O)C2=CSC=C12 | CN1CC(O)c2cscc21 | false | CC1CC(C)C2CCCC12 | c1scc2c1CCN2 | 155.222 | 42.5488 | 1.2313 | 3 | 1 | 19 | 23.47 |
NN1C(O)=CC2=C1N=CS2 | Nn1c(O)cc2scnc21 | false | CC1CC2CCCC2C1C | c1cc2scnc2[nH]1 | 155.182 | 39.4252 | 0.5172 | 5 | 2 | 15 | 64.07 |
NC1=CS(=O)(=O)NC(=N)C1 | N=C1CC(N)=CS(=O)(=O)N1 | false | CC1CC(C)CC(C)(C)C1 | N=C1CC=CS(=O)(=O)N1 | 161.186 | 36.6696 | -0.91313 | 4 | 3 | 17 | 96.04 |
O=CC1=CC2=C(S1)N=CS2 | O=Cc1cc2scnc2s1 | false | CCC1CC2CCCC2C1 | c1nc2sccc2s1 | 169.23 | 42.8845 | 2.1703 | 4 | 0 | 13 | 29.96 |
OC1C2COCC2S1(=O)=O | O=S1(=O)C(O)C2COCC21 | false | CC1C2CCCC2C1(C)C | O=S1(=O)CC2COCC21 | 164.182 | 33.0236 | -1.2518 | 4 | 1 | 18 | 63.6 |
CC1=C(C=CO)C(Cl)=CO1 | Cc1occ(Cl)c1C=CO | false | CCCC1C(C)CCC1C | c1ccoc1 | 158.584 | 40.1178 | 2.77012 | 2 | 1 | 17 | 33.37 |
OCC1=C2NCCC2=CS1 | OCc1scc2c1NCC2 | false | CCC1CCC2CCCC12 | c1scc2c1CCN2 | 155.222 | 42.4355 | 1.2084 | 3 | 2 | 19 | 32.26 |
CC1=C(OC(N)=N)C=NS1 | Cc1sncc1OC(=N)N | false | CC(C)CC1CCCC1C | c1cnsc1 | 157.198 | 39.3931 | 0.72379 | 4 | 2 | 17 | 71.99 |
COCC(C)C1=CN=CS1 | COCC(C)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 157.238 | 42.405 | 1.893 | 3 | 0 | 21 | 22.12 |
CN(CCC#N)S(C)(=O)=O | CN(CCC#N)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 162.214 | 37.7038 | -0.20852 | 3 | 0 | 20 | 61.17 | |
CC(N)CC1=C(O)C=NS1 | CC(N)Cc1sncc1O | false | CC(C)CC1CCCC1C | c1cnsc1 | 158.226 | 41.1322 | 0.7384 | 4 | 2 | 20 | 59.14 |
CNCC1=C(Cl)C(C)=CS1 | CNCc1scc(C)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 175.684 | 46.8297 | 2.42932 | 2 | 1 | 20 | 12.03 |
CCC=CC1=C(C)SC=C1 | CCC=Cc1ccsc1C | false | CCCCC1CCCC1C | c1ccsc1 | 152.262 | 48.381 | 3.47972 | 1 | 0 | 22 | 0 |
CCCC#CC1=NSC=N1 | CCCC#Cc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 152.222 | 41.695 | 1.6897 | 3 | 0 | 18 | 25.78 |
CCONC(=S)N1CCC1 | CCONC(=S)N1CCC1 | true | CCCCC(C)C1CCC1 | C1CNC1 | 160.242 | 43.5497 | 0.5181 | 2 | 1 | 22 | 24.5 |
CC1COC2=CSC=C2N1 | CC1COc2cscc2N1 | false | CC1CCC2CCCC2C1 | c1scc2c1NCCO2 | 155.222 | 42.8987 | 1.9409 | 3 | 1 | 19 | 21.26 |
CN1C(=O)N=CC(Cl)=C1N | Cn1c(N)c(Cl)cnc1=O | false | CC1CCC(C)C(C)C1C | O=c1nccc[nH]1 | 159.576 | 38.9004 | 0.0159 | 4 | 1 | 16 | 60.91 |
O=S1(=O)OC2CN3CC2C13 | O=S1(=O)OC2CN3CC2C31 | false | CC1(C)CC2CC3CC2C31 | O=S1(=O)OC2CN3CC2C31 | 161.182 | 32.6438 | -1.0135 | 4 | 0 | 17 | 46.61 |
CNC(C)C1=NC(C)=NS1 | CNC(C)c1nc(C)ns1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 157.242 | 42.1207 | 1.12692 | 4 | 1 | 21 | 37.81 |
CCC=C(C=C)S(N)(=O)=O | C=CC(=CCC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 161.226 | 41.6782 | 0.7548 | 2 | 1 | 21 | 60.16 | |
CC1(CN)CNC(=S)N1O | CC1(CN)CNC(=S)N1O | true | CCC1(C)CCC(C)C1C | S=C1NCCN1 | 161.23 | 41.6856 | -0.7169 | 3 | 3 | 21 | 61.52 |
CC1CN(N)C(=S)NC1C | CC1CN(N)C(=S)NC1C | true | CC1CC(C)C(C)CC1C | S=C1NCCCN1 | 159.258 | 45.2531 | 0.0748 | 2 | 2 | 23 | 41.29 |
CNN=CC1=C(C)C=NS1 | CNN=Cc1sncc1C | false | CCCCC1CCCC1C | c1cnsc1 | 155.226 | 43.5047 | 1.00482 | 4 | 1 | 19 | 37.28 |
CN1NC2CC2NS1(=O)=O | CN1NC2CC2NS1(=O)=O | true | CC1CC2CC2CC1(C)C | O=S1(=O)NNC2CC2N1 | 163.202 | 35.1472 | -1.5883 | 3 | 2 | 19 | 61.44 |
N=C1NC(C=O)=CS1(=O)=O | N=C1NC(C=O)=CS1(=O)=O | true | CCC1CC(C)C(C)(C)C1 | N=C1NC=CS1(=O)=O | 160.154 | 33.9292 | -1.02053 | 4 | 2 | 14 | 87.09 |
COC1=NN=C(N)C=C1Cl | COc1nnc(N)cc1Cl | false | CCC1CCC(C)CC1C | c1ccnnc1 | 159.576 | 38.0064 | 0.7208 | 4 | 1 | 16 | 61.03 |
C=CCNCS(=O)(=O)C#N | C=CCNCS(=O)(=O)C#N | true | CCCCCC(C)(C)CC | 160.198 | 37.5995 | -0.38462 | 4 | 1 | 18 | 69.96 | |
CC(=C)CNS(=O)(=O)C=O | C=C(C)CNS(=O)(=O)C=O | false | CCC(C)(C)CCC(C)C | 163.198 | 38.487 | -0.3279 | 3 | 1 | 19 | 63.24 | |
OC1C2CS(=O)(=O)C1C2=O | O=C1C2CS(=O)(=O)C1C2O | false | CC1C2CC(C)(C)C1C2C | O=C1C2CC1S(=O)(=O)C2 | 162.166 | 32.0786 | -1.6568 | 4 | 1 | 16 | 71.44 |
CC1=C(Cl)C=NN1C(N)=S | Cc1c(Cl)cnn1C(N)=S | false | CC(C)C1CCC(C)C1C | c1cn[nH]c1 | 175.644 | 44.1574 | 0.93662 | 3 | 1 | 16 | 43.84 |
CCCOCC1=NC=NS1 | CCCOCc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 158.226 | 39.856 | 1.4647 | 4 | 0 | 20 | 35.01 |
CC1=C(C#C)C(=O)SN1O | C#Cc1c(C)n(O)sc1=O | false | CCC1C(C)CC(C)C1C | O=c1cc[nH]s1 | 155.178 | 38.4355 | 0.43682 | 4 | 1 | 15 | 42.23 |
ClC1=C(SN=C1C#N)C#C | C#Cc1snc(C#N)c1Cl | false | CCC1CCC(CC)C1C | c1cnsc1 | 168.608 | 39.774 | 1.64948 | 3 | 0 | 11 | 36.68 |
C=CS(=O)(=O)N1CC(=O)C1 | C=CS(=O)(=O)N1CC(=O)C1 | true | CCC(C)(C)C1CC(C)C1 | O=C1CNC1 | 161.182 | 35.6968 | -0.6556 | 3 | 0 | 17 | 54.45 |
C1CCN(C1)C1=NSC=C1 | c1cc(N2CCCC2)ns1 | false | C1CCC(C2CCCC2)C1 | c1cc(N2CCCC2)ns1 | 154.238 | 43.561 | 1.7433 | 3 | 0 | 20 | 16.13 |
CCC1CN(C)CS1(=O)=O | CCC1CN(C)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCNC1 | 163.242 | 40.4958 | 0.0827 | 3 | 0 | 23 | 37.38 |
CC#CC1CN(O)S1(=O)=O | CC#CC1CN(O)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 161.182 | 34.6503 | -0.5871 | 3 | 1 | 17 | 57.61 |
COS(=O)(=O)NNCC#C | C#CCNNS(=O)(=O)OC | false | CCCCCC(C)(C)CC | 164.186 | 35.9002 | -1.395 | 4 | 2 | 18 | 67.43 | |
O=S1(=O)C2NC3C2CCC13 | O=S1(=O)C2CCC3C2NC31 | false | CC1(C)C2CCC3C2CC31 | O=S1(=O)C2CCC3C2NC31 | 159.21 | 36.1435 | -0.5087 | 3 | 1 | 19 | 46.17 |
CN(C(N)=S)C(C)(C)CO | CN(C(N)=S)C(C)(C)CO | true | CCC(C)(C)C(C)C(C)C | 162.258 | 45.7132 | -0.0673 | 2 | 2 | 24 | 49.49 | |
O=S1(=O)CNC1(C#C)C#N | C#CC1(C#N)NCS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CNC1 | 156.166 | 34.0995 | -1.18502 | 4 | 1 | 14 | 69.96 |
CCNC(=S)NCCOC | CCNC(=S)NCCOC | true | CCCCCC(C)CCC | 162.258 | 46.1534 | 0.1168 | 2 | 2 | 24 | 33.29 | |
NS(=O)(=O)C1NC1CC#N | N#CCC1NC1S(N)(=O)=O | false | CCCC1CC1C(C)(C)C | C1CN1 | 161.186 | 34.0489 | -1.51352 | 4 | 2 | 17 | 105.89 |
ON=C1CN=C2SC=CN12 | ON=C1CN=C2SC=CN12 | true | CCC1CCC2CCCC12 | N=C1CN=C2SC=CN12 | 155.182 | 40.0935 | 0.6637 | 4 | 1 | 15 | 48.19 |
NC(=S)NC=COCC#C | C#CCOC=CNC(N)=S | false | CCCCCCCC(C)C | 156.21 | 43.8461 | -0.0594 | 2 | 2 | 18 | 47.28 | |
CC1=C2C(N)C(N)C2=CS1 | Cc1scc2c1C(N)C2N | false | CC1CCC2C(C)C(C)C12 | c1scc2c1CC2 | 154.238 | 42.9128 | 1.06972 | 3 | 2 | 20 | 52.04 |
CC12CS(=O)(=O)N1CCC2 | CC12CCCN1S(=O)(=O)C2 | false | CC1(C)CC2(C)CCCC12 | O=S1(=O)CC2CCCN21 | 161.226 | 38.1318 | 0.1843 | 2 | 0 | 21 | 37.38 |
CC(NS(=O)(=O)NN)C#C | C#CC(C)NS(=O)(=O)NN | false | CCC(C)CC(C)(C)CC | 163.202 | 37.6736 | -1.6942 | 3 | 3 | 19 | 84.22 | |
CCC1=C(OC)SC(N)=N1 | CCc1nc(N)sc1OC | false | CCC1CC(C)CC1CC | c1cscn1 | 158.226 | 42.4564 | 1.2963 | 4 | 1 | 20 | 48.14 |
CCC1C2CNC(=S)NN12 | CCC1C2CNC(=S)NN12 | true | CCC1C2CCC(C)CC12 | S=C1NCC2CN2N1 | 157.242 | 43.4424 | -0.1581 | 2 | 2 | 21 | 27.07 |
CCC1=C(CCO)N=CS1 | CCc1scnc1CCO | false | CCCC1CCCC1CC | c1cscn1 | 157.238 | 42.2818 | 1.2403 | 3 | 1 | 21 | 33.12 |
CC=CCC(N)S(N)(=O)=O | CC=CCC(N)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 164.23 | 40.5136 | -0.4741 | 3 | 2 | 22 | 86.18 | |
CC1C2CNC1(C)S2(=O)=O | CC1C2CNC1(C)S2(=O)=O | true | CC1C2CCC1(C)C2(C)C | O=S1(=O)C2CNC1C2 | 161.226 | 38.2795 | -0.2611 | 3 | 1 | 21 | 46.17 |
O=CCN1NCCS1(=O)=O | O=CCN1NCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCNN1 | 164.186 | 34.5595 | -1.6647 | 4 | 1 | 18 | 66.48 |
NCC(=C)S(=O)(=O)ON=C | C=NOS(=O)(=O)C(=C)CN | false | CCCC(C)(C)C(C)CC | 164.186 | 37.7482 | -0.5792 | 5 | 1 | 18 | 81.75 | |
NC(=S)NC(=O)C(=C)C#C | C#CC(=C)C(=O)NC(N)=S | false | CCC(C)C(C)CC(C)C | 154.194 | 42.9011 | -0.4644 | 2 | 2 | 16 | 55.12 | |
C1NC2C1CC1=CSC=C21 | c1scc2c1CC1CNC21 | false | C1CC2CC3CCC3C2C1 | c1scc2c1CC1CNC21 | 151.234 | 42.2567 | 1.5647 | 2 | 1 | 19 | 12.03 |
O=CCC1=NS(=O)(=O)C=N1 | O=CCC1=NS(=O)(=O)C=N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=NC=N1 | 160.154 | 35.5278 | -0.6544 | 4 | 0 | 14 | 75.93 |
CC(O)C1=CSC(N)=C1N | CC(O)c1csc(N)c1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 158.226 | 43.7776 | 0.9658 | 4 | 3 | 20 | 72.27 |
CC1CC1C=CNC(N)=S | CC1CC1C=CNC(N)=S | true | CC(C)CCCC1CC1C | C1CC1 | 156.254 | 46.3321 | 0.9893 | 1 | 2 | 22 | 38.05 |
CC(=O)C(=CN)S(N)(=O)=O | CC(=O)C(=CN)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 164.186 | 36.0586 | -1.336 | 4 | 2 | 18 | 103.25 | |
CN1CC1C1=CC(O)=CS1 | CN1CC1c1cc(O)cs1 | false | CC1CCC(C2CC2C)C1 | c1csc(C2CN2)c1 | 155.222 | 41.3548 | 1.4402 | 3 | 1 | 19 | 23.24 |
CC1=C(O)C2=C(S1)N=CO2 | Cc1sc2ncoc2c1O | false | CC1CC2CCCC2C1C | c1nc2sccc2o1 | 155.178 | 38.2878 | 1.90332 | 4 | 1 | 15 | 46.26 |
NC1=CC2=C(O1)SN=C2N | Nc1cc2c(N)nsc2o1 | false | CC1CC2CCC(C)C2C1 | c1cc2cnsc2o1 | 155.182 | 40.7108 | 1.0537 | 5 | 2 | 15 | 78.07 |
CC1(CS(=O)(=O)O1)C1CO1 | CC1(C2CO2)CS(=O)(=O)O1 | false | CC1(C)CC(C)(C2CC2)C1 | O=S1(=O)CC(C2CO2)O1 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 55.9 |
N=C1CCC2=NSC(=O)N12 | N=C1CCc2nsc(=O)n21 | false | CC1CCC2CCC(C)C12 | N=C1CCc2nsc(=O)n21 | 155.182 | 37.8197 | 0.07637 | 5 | 1 | 15 | 58.74 |
CC1=C(C#N)C(C)=C(N)S1 | Cc1sc(N)c(C)c1C#N | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 152.222 | 42.9204 | 1.81882 | 3 | 1 | 18 | 49.81 |
COCC1=CN(C)C=C1Cl | COCc1cn(C)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 159.616 | 41.136 | 1.8249 | 2 | 0 | 20 | 14.16 |
CCCC1=C(CO)C=NS1 | CCCc1sncc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 157.238 | 42.0318 | 1.5879 | 3 | 1 | 21 | 33.12 |
CC1(C)CC(=C)NC(=S)N1 | C=C1CC(C)(C)NC(=S)N1 | false | CC1CC(C)CC(C)(C)C1 | C=C1CCNC(=S)N1 | 156.254 | 46.7054 | 1.1465 | 1 | 2 | 22 | 24.06 |
NS(=O)(=O)CNCC1CO1 | NS(=O)(=O)CNCC1CO1 | true | CC(C)(C)CCCC1CC1 | C1CO1 | 166.202 | 35.7169 | -1.7792 | 4 | 2 | 20 | 84.72 |
NCC1(O)CC1NC(N)=S | NCC1(O)CC1NC(N)=S | true | CCC1(C)CC1CC(C)C | C1CC1 | 161.23 | 42.3303 | -1.7183 | 3 | 4 | 21 | 84.3 |
ON=CC1CCS(=O)(=O)C1 | O=S1(=O)CCC(C=NO)C1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCC1 | 163.198 | 37.0393 | -0.1189 | 4 | 1 | 19 | 66.73 |
CC1(O)C(O)C2=NSC=C12 | CC1(O)c2csnc2C1O | false | CC1C2CCCC2C1(C)C | c1snc2c1CC2 | 157.194 | 36.6446 | 0.3976 | 4 | 2 | 17 | 53.35 |
CN=C1SC=NN1CCO | CN=c1scnn1CCO | false | CCCC1CCCC1CC | N=c1[nH]ncs1 | 159.214 | 38.6768 | -0.5326 | 5 | 1 | 19 | 50.41 |
CN1C=C(Cl)C(CN)=C1O | Cn1cc(Cl)c(CN)c1O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 160.604 | 39.9792 | 0.8428 | 3 | 2 | 19 | 51.18 |
CNC1C(C)C1NC(N)=S | CNC1C(C)C1NC(N)=S | true | CCC1C(C)C1CC(C)C | C1CC1 | 159.258 | 45.7208 | -0.5741 | 2 | 3 | 23 | 50.08 |
C=CCNC1=CSC(=O)N1 | C=CCNc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 156.21 | 43.6264 | 1.0343 | 3 | 2 | 18 | 44.89 |
ClC1=CC=C(C=C1)C1CN1 | Clc1ccc(C2CN2)cc1 | false | CC1CCC(C2CC2)CC1 | c1ccc(C2CN2)cc1 | 153.612 | 42.1957 | 1.9843 | 1 | 1 | 18 | 21.94 |
CC1=C(SC=C1)C(C)(C)N | Cc1ccsc1C(C)(C)N | false | CC1CCCC1C(C)(C)C | c1ccsc1 | 155.266 | 46.2694 | 2.25032 | 2 | 1 | 23 | 26.02 |
CC1(CO)C2CNC(=S)N12 | CC1(CO)C2CNC(=S)N21 | false | CCC1(C)C2CCC(C)C21 | S=C1NCC2CN12 | 158.226 | 41.7185 | -0.6903 | 2 | 2 | 20 | 35.27 |
C=C(C#N)C1=CNSC1=O | C=C(C#N)c1c[nH]sc1=O | false | CCC(C)C1CCCC1C | O=c1cc[nH]s1 | 152.178 | 39.5867 | 0.97318 | 3 | 1 | 14 | 56.65 |
O=S1(=O)NNC2C=COC12 | O=S1(=O)NNC2C=COC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NNC2C=COC21 | 162.17 | 32.9922 | -1.3374 | 4 | 2 | 16 | 67.43 |
NC(=S)NC(=C)C(=C)C#C | C#CC(=C)C(=C)NC(N)=S | false | CCC(C)C(C)CC(C)C | 152.222 | 47.0341 | 0.5227 | 1 | 2 | 18 | 38.05 |
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