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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
N#CC1=C2SC=CN2N=C1 | N#Cc1cnn2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2sccn2n1 | 149.178 | 37.784 | 1.26748 | 4 | 0 | 13 | 41.09 |
CC1=C(Cl)C(=O)N(O1)C=C | C=Cn1oc(C)c(Cl)c1=O | false | CCC1CC(C)C(C)C1C | O=c1cco[nH]1 | 159.572 | 39.102 | 1.50362 | 3 | 0 | 16 | 35.14 |
CC#CS(=O)(=O)OCC#N | CC#CS(=O)(=O)OCC#N | true | CCCCC(C)(C)CCC | 159.166 | 33.9348 | -0.16282 | 4 | 0 | 15 | 67.16 | |
O=S1(=O)COC2CCOC12 | O=S1(=O)COC2CCOC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)COC2CCOC21 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 52.6 |
CCC#CC1=C(N)SC=C1 | CCC#Cc1ccsc1N | false | CCCCC1CCCC1C | c1ccsc1 | 151.234 | 45.9004 | 2.0918 | 2 | 1 | 19 | 26.02 |
CC=CS(=O)(=O)ON=CN | CC=CS(=O)(=O)ON=CN | true | CCCCC(C)(C)CCC | 164.186 | 37.4982 | -0.2316 | 4 | 1 | 18 | 81.75 | |
CC1=C(NC(=O)S1)C=CO | Cc1sc(=O)[nH]c1C=CO | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 157.194 | 41.3395 | 1.27352 | 3 | 2 | 17 | 53.09 |
CS(=O)(=O)NN=CCCO | CS(=O)(=O)NN=CCCO | true | CCCCCCC(C)(C)C | 166.202 | 38.1743 | -1.0962 | 4 | 2 | 20 | 78.76 | |
CC1CC1C1=C(Cl)C=NO1 | CC1CC1c1oncc1Cl | false | CC1CCCC1C1CC1C | c1cc(C2CC2)on1 | 157.6 | 38.035 | 2.4514 | 2 | 0 | 18 | 26.03 |
ClC1=C2NCC(=N)N2C=C1 | N=C1CNc2c(Cl)ccn21 | false | CC1CCC2C(C)CCC12 | N=C1CNc2cccn21 | 155.588 | 41.0564 | 1.39237 | 3 | 2 | 16 | 40.81 |
COCCNCS(N)(=O)=O | COCCNCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 168.218 | 37.8529 | -1.5316 | 4 | 2 | 22 | 81.42 | |
NC1=CC(Cl)=CC=C1CO | Nc1cc(Cl)ccc1CO | false | CCC1CCC(C)CC1C | c1ccccc1 | 157.6 | 41.7872 | 1.4145 | 2 | 2 | 18 | 46.25 |
CS(=O)(=O)C1CC1C1CC1 | CS(=O)(=O)C1CC1C1CC1 | true | CC(C)(C)C1CC1C1CC1 | C1CC1C1CC1 | 160.238 | 39.4628 | 0.8295 | 2 | 0 | 22 | 34.14 |
CC1(O)CN(C=C1)C(N)=S | CC1(O)C=CN(C(N)=S)C1 | false | CC(C)C1CCC(C)(C)C1 | C1=CNCC1 | 158.226 | 43.2552 | -0.1897 | 2 | 2 | 20 | 49.49 |
CS(=O)(=O)NC(=N)CC=C | C=CCC(=N)NS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 162.214 | 40.5202 | 0.08897 | 3 | 2 | 20 | 70.02 | |
CC(C)(NC(N)=S)C1CO1 | CC(C)(NC(N)=S)C1CO1 | true | CC(C)CC(C)(C)C1CC1 | C1CO1 | 160.242 | 43.7401 | -0.003 | 2 | 2 | 22 | 50.58 |
CC1=COC2=C1SC(N)=C2 | Cc1coc2cc(N)sc12 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2o1 | 153.206 | 43.2404 | 2.38492 | 3 | 1 | 17 | 39.16 |
CC1CNC1(C)S(C)(=O)=O | CC1CNC1(C)S(C)(=O)=O | true | CC1CCC1(C)C(C)(C)C | C1CNC1 | 163.242 | 40.4155 | -0.0135 | 3 | 1 | 23 | 46.17 |
COC1=CC(Cl)=CN=C1N | COc1cc(Cl)cnc1N | false | CCC1CC(C)CCC1C | c1ccncc1 | 158.588 | 40.2114 | 1.3258 | 3 | 1 | 17 | 48.14 |
CNS(=O)(=O)CC(N)CO | CNS(=O)(=O)CC(N)CO | true | CCC(C)CC(C)(C)CC | 168.218 | 37.9077 | -2.1448 | 4 | 3 | 22 | 92.42 | |
S1C=CC(=C1)C1=NC=CS1 | c1csc(-c2ccsc2)n1 | false | C1CCC(C2CCCC2)C1 | c1csc(-c2ccsc2)n1 | 167.258 | 45.427 | 2.8716 | 3 | 0 | 15 | 12.89 |
CON1C(=C)C(=N)NC1=S | C=C1C(=N)NC(=S)N1OC | false | CCC1C(C)CC(C)C1C | C=C1NC(=S)NC1=N | 157.198 | 41.4484 | 0.22887 | 3 | 2 | 17 | 48.35 |
C=CCCC1=CC(=O)SN1 | C=CCCc1cc(=O)s[nH]1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 155.222 | 43.4577 | 1.555 | 2 | 1 | 19 | 32.86 |
CN1C=NC2=C1C(=O)SN2 | Cn1cnc2[nH]sc(=O)c21 | false | CC1CCC2CCC(C)C12 | O=c1s[nH]c2nc[nH]c12 | 155.182 | 39.2117 | 0.3231 | 4 | 1 | 15 | 50.68 |
O=CCC1=CNS(=O)(=O)C1 | O=CCC1=CNS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CN1 | 161.182 | 35.6865 | -0.6077 | 3 | 1 | 17 | 63.24 |
OCC1=CN(SC1=O)C=C | C=Cn1cc(CO)c(=O)s1 | false | CCC1CC(C)C(CC)C1 | O=c1cc[nH]s1 | 157.194 | 40.8888 | 0.5026 | 4 | 1 | 17 | 42.23 |
CC1=C(Cl)C(N)=C2CCN12 | Cc1c(Cl)c(N)c2n1CC2 | false | CC1C(C)C2CCC2C1C | c1cc2n(c1)CC2 | 156.616 | 42.2954 | 1.58822 | 2 | 1 | 19 | 30.95 |
C=C1OS(=O)(=O)C=CC=C1 | C=C1C=CC=CS(=O)(=O)O1 | false | CC1CCCCC(C)(C)C1 | C=C1C=CC=CS(=O)(=O)O1 | 158.178 | 37.4248 | 0.93 | 3 | 0 | 16 | 43.37 |
CC1CNCCS(=O)(=O)O1 | CC1CNCCS(=O)(=O)O1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CCNCCO1 | 165.214 | 37.2035 | -0.6755 | 4 | 1 | 21 | 55.4 |
[O-][N+](=O)C1=C(SN=N1)C=O | O=Cc1snnc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1csnn1 | 159.126 | 31.9509 | 0.2588 | 6 | 0 | 11 | 85.99 |
NCC(=O)N1C=C(Cl)C=N1 | NCC(=O)n1cc(Cl)cn1 | false | CCC(C)C1CCC(C)C1 | c1cn[nH]c1 | 159.576 | 36.9179 | 0.1354 | 4 | 1 | 16 | 60.91 |
OC1=CSN=C1CC1CN1 | Oc1csnc1CC1CN1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CN2)ns1 | 156.21 | 39.2735 | 0.363 | 4 | 2 | 18 | 55.06 |
CC1OC1C1=C(C)C=NS1 | Cc1cnsc1C1OC1C | false | CC1CCCC1C1CC1C | c1cc(C2CO2)sn1 | 155.222 | 40.139 | 1.91132 | 3 | 0 | 19 | 25.42 |
CC(=C)C1=CC=C(Cl)C=C1 | C=C(C)c1ccc(Cl)cc1 | false | CC1CCC(C(C)C)CC1 | c1ccccc1 | 152.624 | 46.16 | 3.3731 | 0 | 0 | 19 | 0 |
CN1CCC2=CC(Cl)=CN12 | CN1CCc2cc(Cl)cn21 | false | CC1CC2CCC(C)C2C1 | c1cc2n(c1)NCC2 | 156.616 | 42.154 | 1.2654 | 2 | 0 | 19 | 8.17 |
ClC1=CC=CC=C1C1CN1 | Clc1ccccc1C1CN1 | false | CC1CCCCC1C1CC1 | c1ccc(C2CN2)cc1 | 153.612 | 42.1957 | 1.9843 | 1 | 1 | 18 | 21.94 |
COC(C)=CC1=NSN=N1 | COC(C)=Cc1nnsn1 | false | CCC(C)CC1CCCC1 | c1nnsn1 | 157.198 | 38.364 | 0.9403 | 5 | 0 | 17 | 47.9 |
C1C2OCC3=C(SC=C3)C12 | c1cc2c(s1)C1CC1OC2 | false | C1CC2CCC3CC3C2C1 | c1cc2c(s1)C1CC1OC2 | 152.218 | 40.254 | 2.1342 | 2 | 0 | 18 | 9.23 |
CC(C)C1=CSN(O)C1=O | CC(C)c1csn(O)c1=O | false | CC(C)C1CCC(C)C1C | O=c1ccs[nH]1 | 159.21 | 39.8525 | 1.2705 | 4 | 1 | 19 | 42.23 |
CC(C)N=C1SC=CN1O | CC(C)N=c1sccn1O | false | CC(C)CC1CCCC1C | N=c1[nH]ccs1 | 158.226 | 40.1925 | 1.096 | 4 | 1 | 20 | 37.52 |
CC1C2CC2S(=O)(=O)C1=C | C=C1C(C)C2CC2S1(=O)=O | false | CC1C2CC2C(C)(C)C1C | C=C1CC2CC2S1(=O)=O | 158.222 | 39.1188 | 0.9531 | 2 | 0 | 20 | 34.14 |
CNC(C)C1=NNC(=O)S1 | CNC(C)c1n[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ncs1 | 159.214 | 40.2094 | 0.1118 | 4 | 2 | 19 | 57.78 |
O=CC1C2COS(=O)(=O)C12 | O=CC1C2COS(=O)(=O)C12 | true | CCC1C2CCC(C)(C)C12 | O=S1(=O)OCC2CC21 | 162.166 | 31.7038 | -0.8401 | 4 | 0 | 16 | 60.44 |
NCC(O)CC1=CSC=C1 | NCC(O)Cc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 157.238 | 43.0842 | 0.6102 | 3 | 2 | 21 | 46.25 |
O=CN1SC(=CC1=O)C#C | C#Cc1cc(=O)n(C=O)s1 | false | CCC1CC(C)C(CC)C1 | O=c1ccs[nH]1 | 153.162 | 38.6625 | -0.0706 | 4 | 0 | 13 | 39.07 |
CC1(COS(C)(=O)=O)CN1 | CC1(COS(C)(=O)=O)CN1 | true | CC(C)(C)CCC1(C)CC1 | C1CN1 | 165.214 | 37.2035 | -0.6755 | 4 | 1 | 21 | 65.31 |
ON1SC(=NC1=N)C1CC1 | N=c1nc(C2CC2)sn1O | false | CC1CC(C2CC2)CC1C | N=c1nc(C2CC2)s[nH]1 | 157.198 | 35.1182 | 0.53877 | 5 | 2 | 17 | 61.9 |
CC1CC1C1=COC=C1Cl | CC1CC1c1cocc1Cl | false | CC1CCCC1C1CC1C | c1cc(C2CC2)co1 | 156.612 | 40.24 | 3.0564 | 1 | 0 | 19 | 13.14 |
CCC(=CS(C)(=O)=O)C#N | CCC(C#N)=CS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 159.21 | 38.8308 | 0.84848 | 3 | 0 | 19 | 57.93 | |
CC(=C)CC(=O)S(N)(=O)=O | C=C(C)CC(=O)S(N)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 163.198 | 37.5452 | -0.2323 | 3 | 1 | 19 | 77.23 | |
NN=C1NS(=O)(=O)CC1=C | C=C1CS(=O)(=O)NC1=NN | false | CCC1CC(C)(C)CC1C | C=C1CS(=O)(=O)NC1=N | 161.186 | 37.6849 | -1.2522 | 4 | 2 | 17 | 84.55 |
CCOC1C=NNS1(=O)=O | CCOC1C=NNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=NN1 | 164.186 | 35.9615 | -0.7322 | 4 | 1 | 18 | 67.76 |
O=S1(=O)CC2C(N1)C2C#C | C#CC1C2CS(=O)(=O)NC12 | false | CCC1C2CC(C)(C)CC12 | O=S1(=O)CC2CC2N1 | 157.194 | 36.5235 | -0.8328 | 2 | 1 | 17 | 46.17 |
CS(=O)(=O)N1CCCC=N1 | CS(=O)(=O)N1CCCC=N1 | true | CC(C)(C)C1CCCCC1 | C1=NNCCC1 | 162.214 | 39.2758 | 0.0276 | 3 | 0 | 20 | 49.74 |
CC=C1CN=C2SC=NN12 | CC=C1CN=C2SC=NN12 | true | CCC1CCC2CCCC12 | C=C1CN=C2SC=NN12 | 153.21 | 43.981 | 1.2519 | 4 | 0 | 17 | 27.96 |
CC1=CC(Cl)=C2NN=CN12 | Cc1cc(Cl)c2[nH]ncn12 | false | CC1CC(C)C2CCCC12 | c1cc2[nH]ncn2c1 | 155.588 | 39.2897 | 1.62422 | 2 | 1 | 16 | 33.09 |
CC=CC1=C(C=O)C=CS1 | CC=Cc1sccc1C=O | false | CCCC1CCCC1CC | c1ccsc1 | 152.218 | 44.4145 | 2.5937 | 2 | 0 | 18 | 17.07 |
CNC(=N)C1=NC=C(C)S1 | CNC(=N)c1ncc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 155.226 | 42.7394 | 0.99629 | 3 | 2 | 19 | 48.77 |
CC=CCC1=C(N)C=NS1 | CC=CCc1sncc1N | false | CCCCC1CCCC1C | c1cnsc1 | 154.238 | 45.0444 | 1.8439 | 3 | 1 | 20 | 38.91 |
O=C(CC#C)C1=NC=CS1 | C#CCC(=O)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 151.19 | 39.8945 | 1.3491 | 3 | 0 | 15 | 29.96 |
C=C1COC2=NSC=C2C1 | C=C1COc2nscc2C1 | false | CC1CCC2CCCC2C1 | C=C1COc2nscc2C1 | 153.206 | 40.453 | 1.6342 | 3 | 0 | 17 | 22.12 |
C=NNCC1COS1(=O)=O | C=NNCC1COS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCO1 | 164.186 | 36.2115 | -1.0798 | 5 | 1 | 18 | 67.76 |
OCC#CS(=O)(=O)OC=C | C=COS(=O)(=O)C#CCO | false | CCCCC(C)(C)CCC | 162.166 | 35.0636 | -0.5705 | 4 | 1 | 16 | 63.6 | |
CC=CS(=O)(=O)C1CCO1 | CC=CS(=O)(=O)C1CCO1 | true | CCCC(C)(C)C1CCC1 | C1COC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CC=CCC(C)S(O)(=O)=O | CC=CCC(C)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 164.226 | 40.4416 | 1.2289 | 2 | 1 | 22 | 54.37 | |
OC1=C(CC=C)NC(=O)S1 | C=CCc1[nH]c(=O)sc1O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 157.194 | 40.5055 | 0.8705 | 3 | 2 | 17 | 53.09 |
CC1N2CC2CNS1(=O)=O | CC1N2CC2CNS1(=O)=O | true | CC1C2CC2CCC1(C)C | O=S1(=O)CN2CC2CN1 | 162.214 | 36.8785 | -1.0504 | 3 | 1 | 20 | 49.18 |
C=CC1=NNS(=O)(=O)NC1 | C=CC1=NNS(=O)(=O)NC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)NCC=NN1 | 161.186 | 37.6902 | -1.034 | 3 | 2 | 17 | 70.56 |
COC1=C(CC=O)C=CS1 | COc1sccc1CC=O | false | CCCC1CCCC1CC | c1ccsc1 | 156.206 | 40.639 | 1.4981 | 3 | 0 | 18 | 26.3 |
N=C1C=CSN1NCC#C | C#CCNn1sccc1=N | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 153.21 | 41.2244 | 0.20577 | 4 | 2 | 17 | 40.81 |
CC1=C(O)C(CC#C)=CS1 | C#CCc1csc(C)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 152.218 | 43.2578 | 1.93782 | 2 | 1 | 18 | 20.23 |
C=CS(=O)(=O)C1=CC=NO1 | C=CS(=O)(=O)c1ccno1 | false | CCC(C)(C)C1CCCC1 | c1cnoc1 | 159.166 | 33.8858 | 0.5918 | 4 | 0 | 15 | 60.17 |
CC1(COS1(=O)=O)NN=C | C=NNC1(C)COS1(=O)=O | false | CCCC1(C)CCC1(C)C | O=S1(=O)CCO1 | 164.186 | 35.9615 | -0.7322 | 5 | 1 | 18 | 67.76 |
CC1=CN(OC=C)C=C1Cl | C=COn1cc(C)c(Cl)c1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 157.6 | 40.956 | 2.02202 | 2 | 0 | 18 | 14.16 |
CC1=C(CC#C)C(Cl)=CO1 | C#CCc1c(Cl)coc1C | false | CCCC1C(C)CCC1C | c1ccoc1 | 154.596 | 40.992 | 2.41712 | 1 | 0 | 17 | 13.14 |
CC=CC#CC1=CN=CS1 | CC=CC#Cc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 149.218 | 43.806 | 2.0707 | 2 | 0 | 17 | 12.89 |
OCC1=CC2=CSN=C2C1 | OCC1=Cc2csnc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2csnc2C1 | 153.206 | 40.8808 | 1.0749 | 3 | 1 | 17 | 33.12 |
O=S1(=O)CCC2(CC2)OC1 | O=S1(=O)CCC2(CC2)OC1 | true | CC1(C)CCC2(CC1)CC2 | O=S1(=O)CCC2(CC2)OC1 | 162.21 | 36.3208 | 0.3116 | 3 | 0 | 20 | 43.37 |
C=C(OS(=O)(=O)C#N)C#C | C#CC(=C)OS(=O)(=O)C#N | false | CCC(C)CC(C)(C)CC | 157.15 | 33.5908 | -0.03922 | 4 | 0 | 13 | 67.16 | |
CC1C(O)C=CCS1(=O)=O | CC1C(O)C=CCS1(=O)=O | true | CC1CCCC(C)(C)C1C | O=S1(=O)CC=CCC1 | 162.21 | 38.3956 | -0.2796 | 3 | 1 | 20 | 54.37 |
CC1=CN=CS(=O)(=O)C1=O | CC1=CN=CS(=O)(=O)C1=O | true | CC1CCCC(C)(C)C1C | O=C1C=CN=CS1(=O)=O | 159.166 | 36.1758 | -0.1265 | 4 | 0 | 15 | 63.57 |
NN1SC2=C(COC2)C1=N | N=c1c2c(sn1N)COC2 | false | CC1CC2CCCC2C1C | N=c1[nH]sc2c1COC2 | 157.198 | 36.8071 | -0.22693 | 5 | 2 | 17 | 64.03 |
CC=CCC1=CSC=C1O | CC=CCc1cscc1O | false | CCCCC1CCCC1C | c1ccsc1 | 154.234 | 44.5018 | 2.5723 | 2 | 1 | 20 | 20.23 |
C=C1NC(=N)CNS1(=O)=O | C=C1NC(=N)CNS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | C=C1NC(=N)CNS1(=O)=O | 161.186 | 36.9249 | -1.04253 | 3 | 3 | 17 | 82.05 |
NC1C=CN(N=C)S1(=O)=O | C=NN1C=CC(N)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CN1 | 161.186 | 37.4232 | -0.9541 | 4 | 1 | 17 | 75.76 |
CN=C1SNC(C=O)=C1C | CN=c1s[nH]c(C=O)c1C | false | CCC1CCC(CC)C1C | N=c1cc[nH]s1 | 156.21 | 40.2812 | 0.72762 | 3 | 1 | 18 | 45.22 |
OCC1=C(O)C=C(S1)C=C | C=Cc1cc(O)c(CO)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 156.206 | 41.9976 | 1.589 | 3 | 2 | 18 | 40.46 |
C=C1N=CNC2=C1SC=N2 | C=C1N=CNc2ncsc21 | false | CC1CCCC2CCCC12 | C=C1N=CNc2ncsc21 | 151.194 | 43.2627 | 1.5676 | 4 | 1 | 15 | 37.28 |
COC1=C(NC(=N)S1)C#C | C#Cc1[nH]c(=N)sc1OC | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 154.194 | 39.0114 | 0.54557 | 3 | 2 | 16 | 48.87 |
CC=CC1=C(Cl)C=CN1O | CC=Cc1c(Cl)ccn1O | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 157.6 | 41.3345 | 2.4119 | 2 | 1 | 18 | 25.16 |
CCC=C(C)C1=NC=NS1 | CCC=C(C)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 154.238 | 43.851 | 2.3514 | 3 | 0 | 20 | 25.78 |
COC1=CC=CC(N)=C1Cl | COc1cccc(N)c1Cl | false | CCC1CCCC(C)C1C | c1ccccc1 | 157.6 | 42.4164 | 1.9308 | 2 | 1 | 18 | 35.25 |
C1CC2=C(C=NS2)C2OC12 | c1nsc2c1C1OC1CC2 | false | C1CC2CCC3CC3C2C1 | c1nsc2c1C1OC1CC2 | 153.206 | 38.049 | 1.5292 | 3 | 0 | 17 | 25.42 |
CCOC1=NSC(NC)=N1 | CCOc1nsc(NC)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 159.214 | 40.6247 | 0.9785 | 5 | 1 | 19 | 47.04 |
CC1=C(NCCO)C=NS1 | Cc1sncc1NCCO | false | CCCCC1CCCC1C | c1cnsc1 | 158.226 | 42.4265 | 0.85572 | 4 | 2 | 20 | 45.15 |
COC1=NSC=C1C1CC1 | COc1nscc1C1CC1 | false | CCC1CCCC1C1CC1 | c1nscc1C1CC1 | 155.222 | 40.641 | 2.0291 | 3 | 0 | 19 | 22.12 |
COC(C(C)O)S(C)(=O)=O | COC(C(C)O)S(C)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 168.214 | 37.3216 | -0.6157 | 4 | 1 | 22 | 63.6 | |
O=C(C#C)N1CS(=O)(=O)C1 | C#CC(=O)N1CS(=O)(=O)C1 | false | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CNC1 | 159.166 | 34.3328 | -1.2084 | 3 | 0 | 15 | 54.45 |
CCC1=C(NC)C(Cl)=CN1 | CCc1[nH]cc(Cl)c1NC | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 158.632 | 44.7274 | 2.2722 | 1 | 2 | 21 | 27.82 |
C1OC1C1OC2=NSC=C12 | c1snc2c1C(C1CO1)O2 | false | C1CC2CC(C3CC3)C2C1 | c1snc2c1C(C1CO1)O2 | 155.178 | 35.223 | 0.9754 | 4 | 0 | 15 | 34.65 |
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