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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C1OC2C1OC1=C2SC=N1 | c1nc2c(s1)C1OCC1O2 | false | C1CC2CC3CCC3C2C1 | c1nc2c(s1)C1OCC1O2 | 155.178 | 35.223 | 0.9754 | 4 | 0 | 15 | 31.35 |
CCCC1OS(=O)(=O)C1N | CCCC1OS(=O)(=O)C1N | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCO1 | 165.214 | 36.6762 | -0.2001 | 4 | 1 | 21 | 69.39 |
CC1=C(CCO)NC(=N)S1 | Cc1sc(=N)[nH]c1CCO | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 158.226 | 40.0512 | 0.39889 | 3 | 3 | 20 | 59.87 |
COC1=C(C)CS(=O)(=O)C1 | COC1=C(C)CS(=O)(=O)C1 | true | CCC1CC(C)(C)CC1C | O=S1(=O)CC=CC1 | 162.21 | 38.3628 | 0.3352 | 3 | 0 | 20 | 43.37 |
NC1=C(Cl)C=C2CC(=O)N12 | Nc1c(Cl)cc2n1C(=O)C2 | false | CC1CC2CC(C)C2C1C | O=C1Cc2cccn21 | 156.572 | 38.1849 | 0.92 | 3 | 1 | 15 | 48.02 |
C=NN1C=C(SC1=O)C#C | C#Cc1cn(N=C)c(=O)s1 | false | CCC1CC(C)C(CC)C1 | O=c1[nH]ccs1 | 152.178 | 41.461 | 0.3548 | 4 | 0 | 14 | 34.36 |
CC(=C)N1SC(=NO)N=C1 | C=C(C)n1cnc(=NO)s1 | false | CCC1CCC(C(C)C)C1 | N=c1nc[nH]s1 | 157.198 | 38.4575 | 0.7251 | 5 | 1 | 17 | 50.41 |
O=C1NC2=CSC=C2C=N1 | O=c1ncc2cscc2[nH]1 | false | CC1CCC2CCCC2C1 | O=c1ncc2cscc2[nH]1 | 152.178 | 40.2407 | 0.9846 | 3 | 1 | 14 | 45.75 |
CC(=NO)N1SC=CC1=N | CC(=NO)n1sccc1=N | false | CCC(C)C1CCCC1C | N=c1ccs[nH]1 | 157.198 | 38.4572 | 0.68477 | 5 | 2 | 17 | 61.37 |
CC1C2NC3=C(N=CS3)C12 | CC1C2Nc3scnc3C12 | false | CC1C2CC3CCCC3C12 | c1nc2c(s1)NC1CC21 | 152.222 | 41.4297 | 1.6705 | 3 | 1 | 18 | 24.92 |
CC1=C(Cl)C=C2SC=NN12 | Cc1c(Cl)cc2scnn12 | false | CC1CC2CCCC2C1C | c1cc2scnn2c1 | 172.64 | 42.816 | 2.35762 | 3 | 0 | 15 | 17.3 |
CC1=CC(N)=C(O)C(Cl)=C1 | Cc1cc(N)c(O)c(Cl)c1 | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 157.6 | 42.2662 | 1.93622 | 2 | 2 | 18 | 46.25 |
CON(C)C(=S)NCC#C | C#CCNC(=S)N(C)OC | false | CCCCC(C)C(C)CC | 158.226 | 44.2057 | -0.0127 | 2 | 1 | 20 | 24.5 | |
O=S1(=O)CC2=CN=NN=C12 | O=S1(=O)Cc2cnnnc21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)Cc2cnnnc21 | 157.154 | 30.7168 | -0.8411 | 5 | 0 | 13 | 72.81 |
CN1C=C2NS(=O)(=O)C2=N1 | Cn1cc2c(n1)S(=O)(=O)N2 | false | CC1CC2CC(C)(C)C2C1 | O=S1(=O)Nc2c[nH]nc21 | 159.17 | 34.0165 | -0.4657 | 4 | 1 | 15 | 63.99 |
OC1=CC2=C(OCCC2)S1 | Oc1cc2c(s1)OCCC2 | false | CC1CC2CCCCC2C1 | c1cc2c(s1)OCCC2 | 156.206 | 39.7998 | 1.7787 | 3 | 1 | 18 | 29.46 |
CS(=O)(=O)C(=C)C=NN=C | C=NN=CC(=C)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 160.198 | 42.0248 | 0.2311 | 4 | 0 | 18 | 58.86 | |
CCCNNS(=O)(=O)C#C | C#CS(=O)(=O)NNCCC | false | CCCCCC(C)(C)CC | 162.214 | 39.1822 | -0.5889 | 3 | 2 | 20 | 58.2 | |
O=S1(=O)CC2=CC=CC2=C1 | O=S1(=O)C=C2C=CC=C2C1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2C=CC=C2C1 | 154.19 | 39.0928 | 0.7949 | 2 | 0 | 16 | 34.14 |
CC1CC2(O)CC2S1(=O)=O | CC1CC2(O)CC2S1(=O)=O | true | CC1CC2(C)CC2C1(C)C | O=S1(=O)CCC2CC21 | 162.21 | 36.3536 | -0.3032 | 3 | 1 | 20 | 54.37 |
ClC1=CN=CC(NC=N)=C1 | N=CNc1cncc(Cl)c1 | false | CCCC1CCCC(C)C1 | c1ccncc1 | 155.588 | 41.6534 | 1.75397 | 2 | 2 | 16 | 48.77 |
CC1=CC(=N)N(O1)C(N)=S | Cc1cc(=N)n(C(N)=S)o1 | false | CC1CC(C)C(C(C)C)C1 | N=c1cco[nH]1 | 157.198 | 39.4731 | -0.03931 | 4 | 2 | 17 | 67.94 |
O=S1(=O)C=C(CC#C)C=N1 | C#CCC1=CS(=O)(=O)N=C1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CC=N1 | 155.178 | 38.9448 | 0.3078 | 2 | 0 | 15 | 46.5 |
CS(=O)(=O)CC(N)=CC#N | CS(=O)(=O)CC(N)=CC#N | true | CCCC(C)CC(C)(C)C | 160.198 | 37.5942 | -0.60282 | 4 | 1 | 18 | 83.95 | |
C=C1C2CC2C2=C1SC=C2 | C=C1c2sccc2C2CC12 | false | CC1C2CCCC2C2CC12 | C=C1c2sccc2C2CC12 | 148.23 | 44.201 | 2.8784 | 1 | 0 | 18 | 0 |
CC1ON=C2N(C)SN=C12 | CC1ON=C2C1=NSN2C | false | CC1CCC2C(C)CCC12 | C1ON=C2NSN=C12 | 157.198 | 40.771 | 0.6682 | 5 | 0 | 17 | 37.19 |
CCS(=O)(=O)NC(=O)C=C | C=CC(=O)NS(=O)(=O)CC | false | CCC(C)CC(C)(C)CC | 163.198 | 37.8005 | -0.3617 | 3 | 1 | 19 | 63.24 | |
NC(=S)NC(=C)CCC=C | C=CCCC(=C)NC(N)=S | false | CCCCC(C)CC(C)C | 156.254 | 48.4921 | 1.2995 | 1 | 2 | 22 | 38.05 | |
NC1=CN2N=CSC2=C1O | Nc1cn2ncsc2c1O | false | CC1CC2CCCC2C1C | c1cc2scnn2c1 | 155.182 | 39.1462 | 0.6836 | 5 | 2 | 15 | 63.55 |
O=S1(=O)CC2CC3C(O2)C13 | O=S1(=O)CC2CC3C(O2)C31 | false | CC1(C)CC2CC3C(C2)C31 | O=S1(=O)CC2CC3C(O2)C31 | 160.194 | 34.3428 | -0.4293 | 3 | 0 | 18 | 43.37 |
O=CC1=CSC2=C1N=CO2 | O=Cc1csc2ocnc12 | false | CCC1CCC2CCCC12 | c1nc2ccsc2o1 | 153.162 | 37.2735 | 1.7018 | 4 | 0 | 13 | 43.1 |
CN1CC1CC1=NC=CS1 | CN1CC1Cc1nccs1 | false | CC1CC1CC1CCCC1 | c1csc(CC2CN2)n1 | 154.238 | 42.236 | 0.9996 | 3 | 0 | 20 | 15.9 |
CCS(=O)(=O)N1CCC=N1 | CCS(=O)(=O)N1CCC=N1 | true | CCC(C)(C)C1CCCC1 | C1=NNCC1 | 162.214 | 39.2758 | 0.0276 | 3 | 0 | 20 | 49.74 |
NCC(=C)N1C=CSC1=N | C=C(CN)n1ccsc1=N | false | CCC(C)C1CCCC1C | N=c1[nH]ccs1 | 155.226 | 42.5481 | 0.45847 | 4 | 2 | 19 | 54.8 |
CC1N2C=CSC2=NC1=N | CC1C(=N)N=C2SC=CN21 | false | CC1CC2CCCC2C1C | N=C1CN2C=CSC2=N1 | 153.21 | 43.1937 | 1.24177 | 3 | 1 | 17 | 39.45 |
CC1CC(C1)S(=O)(=O)C#N | CC1CC(S(=O)(=O)C#N)C1 | false | CCC(C)(C)C1CC(C)C1 | C1CCC1 | 159.21 | 36.7188 | 0.68078 | 3 | 0 | 19 | 57.93 |
CC1=C(C#C)C(=N)N(O)S1 | C#Cc1c(C)sn(O)c1=N | false | CCC1C(C)CC(C)C1C | N=c1ccs[nH]1 | 154.194 | 38.0202 | 0.55609 | 4 | 2 | 16 | 49.01 |
CC1COC1C1=NC=NS1 | CC1COC1c1ncns1 | false | CC1CCC1C1CCCC1 | c1nsc(C2CCO2)n1 | 156.21 | 37.766 | 1.2455 | 4 | 0 | 18 | 35.01 |
NC1=CC=C(Cl)C(O)=C1O | Nc1ccc(Cl)c(O)c1O | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 159.572 | 39.194 | 1.3334 | 3 | 3 | 16 | 66.48 |
CCN(C)C(C)S(O)(=O)=O | CCN(C)C(C)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 167.23 | 39.3146 | 0.1719 | 3 | 1 | 23 | 57.61 | |
CONS(=O)(=O)CC#CC | CC#CCS(=O)(=O)NOC | false | CCCCC(C)(C)CCC | 163.198 | 37.3815 | -0.5095 | 3 | 1 | 19 | 55.4 | |
CN(C)N(C(C)=O)C(N)=S | CC(=O)N(C(N)=S)N(C)C | false | CC(C)C(C(C)C)C(C)C | 161.23 | 42.9924 | -0.4449 | 3 | 1 | 21 | 49.57 | |
ClC1=C(CNC=N)SN=C1 | N=CNCc1sncc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 175.644 | 42.7474 | 1.49317 | 3 | 2 | 16 | 48.77 |
CN(C)C(=S)NCC=NO | CN(C)C(=S)NCC=NO | true | CCCCCC(C)C(C)C | 161.23 | 44.5662 | -0.1175 | 3 | 2 | 21 | 47.86 | |
CCC(C)NC1=CN=NS1 | CCC(C)Nc1cnns1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 157.242 | 43.2847 | 1.7485 | 4 | 1 | 21 | 37.81 |
CC1(N)COC2=C1C=CS2 | CC1(N)COc2sccc21 | false | CC1(C)CCC2CCCC21 | c1cc2c(s1)OCC2 | 155.222 | 41.3534 | 1.3144 | 3 | 1 | 19 | 35.25 |
CC(C)(C)S(=O)(=O)ON=C | C=NOS(=O)(=O)C(C)(C)C | false | CCCC(C)(C)C(C)(C)C | 165.214 | 39.3068 | 0.7469 | 4 | 0 | 21 | 55.73 | |
CC(C1CC1)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)C1CC1 | false | CCC(C)(C)C(C)C1CC1 | C1CC1 | 160.238 | 41.3028 | 1.3432 | 2 | 0 | 22 | 34.14 |
C=CC=CC1=CNC(=O)S1 | C=CC=Cc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 153.206 | 44.1707 | 1.6356 | 2 | 1 | 17 | 32.86 |
CCC1=C(O)C(Cl)=C(O)N1 | CCc1[nH]c(O)c(Cl)c1O | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 161.588 | 38.5103 | 1.6417 | 2 | 3 | 18 | 56.25 |
CS(=O)(=O)C1=CC2CC2O1 | CS(=O)(=O)C1=CC2CC2O1 | true | CC(C)(C)C1CC2CC2C1 | C1=CC2CC2O1 | 160.194 | 35.9068 | 0.2911 | 3 | 0 | 18 | 43.37 |
CCN(NS(C)(=O)=O)C=N | CCN(C=N)NS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 165.218 | 39.1432 | -0.62043 | 3 | 2 | 21 | 73.26 | |
C=CC(=C)CS(=O)(=O)C#C | C#CS(=O)(=O)CC(=C)C=C | false | CCC(C)CC(C)(C)CC | 156.206 | 41.9568 | 0.7341 | 2 | 0 | 18 | 34.14 | |
CCOC1=C(C)C=C(O)S1 | CCOc1sc(O)cc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 158.222 | 41.8898 | 2.16082 | 3 | 1 | 20 | 29.46 |
CC(=C)CCC1=CSC=N1 | C=C(C)CCc1cscn1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 153.25 | 45.249 | 2.6518 | 2 | 0 | 21 | 12.89 |
ClC1=CN(NCC=C)C=C1 | C=CCNn1ccc(Cl)c1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 156.616 | 43.8667 | 1.871 | 2 | 1 | 19 | 16.96 |
OC1CN=CNS(=O)(=O)C1 | O=S1(=O)CC(O)CN=CN1 | false | CC1CCCCC(C)(C)C1 | O=S1(=O)CCCN=CN1 | 164.186 | 36.2883 | -1.6914 | 4 | 2 | 18 | 78.76 |
CC(N)C1=C(C=CS1)C#C | C#Cc1ccsc1C(C)N | false | CCC1CCCC1C(C)C | c1ccsc1 | 151.234 | 44.8564 | 1.7491 | 2 | 1 | 19 | 26.02 |
CC1(C)C=CC(=O)S1(=O)=O | CC1(C)C=CC(=O)S1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=C1C=CCS1(=O)=O | 160.194 | 37.1458 | 0.2762 | 3 | 0 | 18 | 51.21 |
NC(=S)NN=C1CCCO1 | NC(=S)NN=C1CCCO1 | true | CC(C)CCC1CCCC1 | N=C1CCCO1 | 159.214 | 42.5421 | -0.0565 | 3 | 2 | 19 | 59.64 |
CC1CC1C1=CSC=C1O | CC1CC1c1cscc1O | false | CC1CCCC1C1CC1C | c1cc(C2CC2)cs1 | 154.234 | 42.5058 | 2.5771 | 2 | 1 | 20 | 20.23 |
CC=C1COS(=O)(=O)C1N | CC=C1COS(=O)(=O)C1N | true | CCC1CCC(C)(C)C1C | C=C1COS(=O)(=O)C1 | 163.198 | 36.6042 | -0.4225 | 4 | 1 | 19 | 69.39 |
CC=C(C)N(O)C(=S)NN | CC=C(C)N(O)C(=S)NN | true | CCC(C)C(C)C(C)CC | 161.23 | 42.9776 | 0.3495 | 3 | 3 | 21 | 61.52 | |
CC1=CNC2=C1SN=C2N | Cc1c[nH]c2c(N)nsc12 | false | CC1CCC2C(C)CCC12 | c1cc2sncc2[nH]1 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
CC1=C2OC(C#N)C2=CS1 | Cc1scc2c1OC2C#N | false | CCC1CC2C(C)CCC12 | c1scc2c1CO2 | 151.19 | 38.038 | 2.0136 | 3 | 0 | 15 | 33.02 |
O=CC12CCN1C(=S)NC2 | O=CC12CCN1C(=S)NC2 | true | CCC12CCC(C)C1CC2 | S=C1NCC2CCN12 | 156.21 | 40.7187 | -0.4821 | 2 | 1 | 18 | 32.34 |
CC1C(CNS1(=O)=O)C#C | C#CC1CNS(=O)(=O)C1C | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCCN1 | 159.21 | 38.7075 | -0.4427 | 2 | 1 | 19 | 46.17 |
CC(C)CC(C)S(N)(=O)=O | CC(C)CC(C)S(N)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 165.258 | 42.0242 | 0.7095 | 2 | 1 | 25 | 60.16 | |
CCC(C)=CC1=CC=NS1 | CCC(C)=Cc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 153.25 | 46.056 | 2.9564 | 2 | 0 | 21 | 12.89 |
CN(C)C1=CSC=C1C=C | C=Cc1cscc1N(C)C | false | CCC1CCCC1C(C)C | c1ccsc1 | 153.25 | 48.737 | 2.4571 | 2 | 0 | 21 | 3.24 |
NN=CCOC1=NSC=C1 | NN=CCOc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.198 | 40.2884 | 0.4664 | 5 | 1 | 17 | 60.5 |
CC(C)C1=C(Cl)C=C(O)S1 | CC(C)c1sc(O)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 176.668 | 45.0828 | 3.2305 | 2 | 1 | 19 | 20.23 |
OS(=O)(=O)CC(=N)N1CC1 | N=C(CS(=O)(=O)O)N1CC1 | false | CC(CC(C)(C)C)C1CC1 | C1CN1 | 164.186 | 35.7153 | -0.83293 | 3 | 2 | 18 | 81.23 |
O=CC1=CC2=C(O1)C=CS2 | O=Cc1cc2sccc2o1 | false | CCC1CC2CCCC2C1 | c1cc2sccc2o1 | 152.174 | 39.4785 | 2.3068 | 3 | 0 | 14 | 30.21 |
CCCC1(C)CS(=O)(=O)C1 | CCCC1(C)CS(=O)(=O)C1 | true | CCCC1(C)CC(C)(C)C1 | O=S1(=O)CCC1 | 162.254 | 41.6688 | 1.2212 | 2 | 0 | 24 | 34.14 |
OCC1=NN2C=CSC2=N1 | OCc1nc2sccn2n1 | false | CCC1CC2CCCC2C1 | c1nc2sccn2n1 | 155.182 | 36.7868 | 0.2831 | 5 | 1 | 15 | 50.42 |
CC(C)N(C)NS(N)(=O)=O | CC(C)N(C)NS(N)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 167.234 | 39.1419 | -0.9653 | 3 | 2 | 23 | 75.43 | |
CC1=C(CC=NN)C=CS1 | Cc1sccc1CC=NN | false | CCCCC1CCCC1C | c1ccsc1 | 154.238 | 45.4394 | 1.54352 | 3 | 1 | 20 | 38.38 |
CC1=NN2C=NCC2=C1Cl | Cc1nn2c(c1Cl)CN=C2 | false | CC1CC2CCCC2C1C | C1=NCc2ccnn21 | 155.588 | 39.568 | 1.23492 | 3 | 0 | 16 | 30.18 |
ClC1=CC(=N)N(C=N)C=C1 | N=Cn1ccc(Cl)cc1=N | false | CCC1CCC(C)CC1C | N=c1cccc[nH]1 | 155.588 | 39.4784 | 1.07614 | 3 | 2 | 16 | 52.63 |
CC1=C(CCO)C(N)=CS1 | Cc1scc(N)c1CCO | false | CCCC1C(C)CCC1C | c1ccsc1 | 157.238 | 44.2582 | 1.17352 | 3 | 2 | 21 | 46.25 |
ON1C(=N)SC2=C1NC=C2 | N=c1sc2cc[nH]c2n1O | false | CC1CC2CCCC2C1C | N=c1[nH]c2[nH]ccc2s1 | 155.182 | 37.2049 | 0.74767 | 4 | 3 | 15 | 64.8 |
CC1=CS(=O)(=O)C=COC1 | CC1=CS(=O)(=O)C=COC1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCOC=C1 | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
C=CCN1CCNS1(=O)=O | C=CCN1CCNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)NCCN1 | 162.214 | 38.6925 | -0.6776 | 2 | 1 | 20 | 49.41 |
COC1=NSN=C1CCN | COc1nsnc1CCN | false | CCCC1CCCC1CC | c1cnsn1 | 159.214 | 39.2194 | 0.0479 | 5 | 1 | 19 | 61.03 |
CC1=C(NC=C1Cl)C(N)=O | Cc1c(Cl)c[nH]c1C(N)=O | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 158.588 | 39.0576 | 1.07542 | 1 | 2 | 17 | 58.88 |
CN1N=C(C#N)C(Cl)=C1N | Cn1nc(C#N)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1cn[nH]c1 | 156.576 | 37.3454 | 0.52738 | 4 | 1 | 15 | 67.63 |
NC1=NC=C(Cl)C=C1CO | Nc1ncc(Cl)cc1CO | false | CCC1CC(C)CCC1C | c1ccncc1 | 158.588 | 39.5822 | 0.8095 | 3 | 2 | 17 | 59.14 |
CC(C)C(=O)NNC(N)=S | CC(C)C(=O)NNC(N)=S | true | CC(C)CCC(C)C(C)C | 161.23 | 42.9018 | -0.4932 | 2 | 3 | 21 | 67.15 | |
CC=CC1=CC(C)=C(N)S1 | CC=Cc1cc(C)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 153.25 | 48.1764 | 2.67182 | 2 | 1 | 21 | 26.02 |
CC(O)C=CC1=CN=NS1 | CC(O)C=Cc1cnns1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 156.21 | 40.6238 | 0.9321 | 4 | 1 | 18 | 46.01 |
C=CC1=NSC2=C1N=NO2 | C=Cc1nsc2onnc12 | false | CCC1CCC2CCCC12 | c1nsc2onnc12 | 153.166 | 37.567 | 1.3223 | 5 | 0 | 13 | 51.81 |
COC1=C(OC)C(C)=NS1 | COc1snc(C)c1OC | false | CCC1CCC(C)C1CC | c1cnsc1 | 159.21 | 39.955 | 1.46872 | 4 | 0 | 19 | 31.35 |
NCC1=C(SC=N1)C=NO | NCc1ncsc1C=NO | false | CCCC1CCCC1CC | c1cscn1 | 157.198 | 39.3859 | 0.4099 | 5 | 2 | 17 | 71.5 |
CC(=C)OC1=C(C)SC=N1 | C=C(C)Oc1ncsc1C | false | CC(C)CC1CCCC1C | c1cscn1 | 155.222 | 42.293 | 2.36392 | 3 | 0 | 19 | 22.12 |
CC1=C(C=O)C(CO)=NS1 | Cc1snc(CO)c1C=O | false | CCC1CCC(C)C1CC | c1cnsc1 | 157.194 | 38.1613 | 0.75632 | 4 | 1 | 17 | 50.19 |
CC(C1CO1)C1=CSC=N1 | CC(c1cscn1)C1CO1 | false | CC(C1CCCC1)C1CC1 | c1nc(CC2CO2)cs1 | 155.222 | 40.269 | 1.6454 | 3 | 0 | 19 | 25.42 |
N#CCC1=C2CCC2=CS1 | N#CCc1scc2c1CC2 | false | CCCC1CCC2CCC12 | c1scc2c1CC2 | 149.218 | 41.044 | 1.91278 | 2 | 0 | 17 | 23.79 |
CC=CC1=C(Cl)C=C(O)N1 | CC=Cc1[nH]c(O)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 157.6 | 42.1755 | 2.4068 | 1 | 2 | 18 | 36.02 |
CC=C1C=C(C)OS1(=O)=O | CC=C1C=C(C)OS1(=O)=O | true | CCC1CC(C)CC1(C)C | C=C1C=COS1(=O)=O | 160.194 | 37.5188 | 1.154 | 3 | 0 | 18 | 43.37 |
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