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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC12CC(C1)CS(=O)(=O)O2 | CC12CC(C1)CS(=O)(=O)O2 | true | CC1(C)CC2CC(C)(C2)C1 | O=S1(=O)CC2CC(C2)O1 | 162.21 | 36.0008 | 0.5151 | 3 | 0 | 20 | 43.37 |
CC(=C)C(=C)S(=O)(=O)C#C | C#CS(=O)(=O)C(=C)C(=C)C | false | CCC(C)(C)C(C)C(C)C | 156.206 | 41.7068 | 1.0817 | 2 | 0 | 18 | 34.14 | |
N=CNS(=O)(=O)C1CCN1 | N=CNS(=O)(=O)C1CCN1 | true | CCCC(C)(C)C1CCC1 | C1CNC1 | 163.202 | 37.2469 | -1.16773 | 4 | 3 | 19 | 82.05 |
CC(=O)C1CC(O)S1(=O)=O | CC(=O)C1CC(O)S1(=O)=O | true | CC(C)C1CC(C)C1(C)C | O=S1(=O)CCC1 | 164.182 | 34.0126 | -0.9191 | 4 | 1 | 18 | 71.44 |
CCC1=C(O)NC(S1)=NC | CCc1sc(=NC)[nH]c1O | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 158.226 | 41.1995 | 0.8747 | 3 | 2 | 20 | 48.38 |
OCC1=CC2=C(S1)N=CO2 | OCc1cc2ocnc2s1 | false | CCC1CC2CCCC2C1 | c1nc2sccc2o1 | 155.178 | 37.8088 | 1.3816 | 4 | 1 | 15 | 46.26 |
CCOC1=CC=C(NC)S1 | CCOc1ccc(NC)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 157.238 | 45.0347 | 2.1885 | 3 | 1 | 21 | 21.26 |
CCC(=O)COS(C)(=O)=O | CCC(=O)COS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 166.198 | 36.0938 | -0.0583 | 4 | 0 | 20 | 60.44 | |
CC(C)OS(=O)(=O)NC=N | CC(C)OS(=O)(=O)NC=N | true | CCCC(C)(C)CC(C)C | 166.202 | 37.0602 | -0.14713 | 4 | 2 | 20 | 79.25 | |
COC1=CSC(=N1)C1CN1 | COc1csc(C2CN2)n1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CN2)n1 | 156.21 | 39.4097 | 0.796 | 4 | 1 | 18 | 44.06 |
ON1C=CC=CCNC1=S | ON1C=CC=CCNC1=S | true | CC1CCCCCCC1C | S=C1NC=CC=CCN1 | 156.21 | 42.5062 | 0.6356 | 2 | 2 | 18 | 35.5 |
CN1NC(C#C)=C(Cl)C1=N | C#Cc1[nH]n(C)c(=N)c1Cl | false | CCC1CC(C)C(C)C1C | N=c1cc[nH][nH]1 | 155.588 | 38.5634 | 0.46737 | 2 | 2 | 16 | 44.57 |
CCCN(NC)C(=S)NO | CCCN(NC)C(=S)NO | true | CCCC(CC)C(C)CC | 163.246 | 43.5769 | 0.0965 | 3 | 3 | 23 | 47.53 | |
O=CC1C2CCS(=O)(=O)C12 | O=CC1C2CCS(=O)(=O)C12 | true | CCC1C2CCC(C)(C)C12 | O=S1(=O)CCC2CC21 | 160.194 | 35.2358 | -0.3816 | 3 | 0 | 18 | 51.21 |
O=C1NC2C1NCS2(=O)=O | O=C1NC2C1NCS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=C1NC2C1NCS2(=O)=O | 162.17 | 32.6412 | -2.2136 | 4 | 2 | 16 | 75.27 |
O=S1(=O)NC2=CC=NC=C12 | O=S1(=O)Nc2ccncc21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)Nc2ccncc21 | 156.166 | 35.0455 | 0.1958 | 3 | 1 | 14 | 59.06 |
CC1(C)CNC(=S)N1C=O | CC1(C)CNC(=S)N1C=O | true | CCC1C(C)CCC1(C)C | S=C1NCCN1 | 158.226 | 42.5827 | 0.1115 | 2 | 1 | 20 | 32.34 |
CS(=O)(=O)C1=CCC(=O)N1 | CS(=O)(=O)C1=CCC(=O)N1 | true | CC1CCC(C(C)(C)C)C1 | O=C1CC=CN1 | 161.182 | 35.6865 | -0.6077 | 3 | 1 | 17 | 63.24 |
OC12CCOC1CS2(=O)=O | O=S1(=O)CC2OCCC21O | false | CC1(C)CC2CCCC21C | O=S1(=O)CC2OCCC21 | 164.182 | 33.0936 | -1.1077 | 4 | 1 | 18 | 63.6 |
NN1C=CC2NC2S1(=O)=O | NN1C=CC2NC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)NC=CC2NC21 | 161.186 | 34.7979 | -1.6829 | 4 | 2 | 17 | 85.34 |
CC(=C)C1=CSN=C1CN | C=C(C)c1csnc1CN | false | CCC1CCCC1C(C)C | c1cnsc1 | 154.238 | 44.7134 | 1.6349 | 3 | 1 | 20 | 38.91 |
N=C1NCC2=C(N1)SC=C2 | N=C1NCc2ccsc2N1 | false | CC1CCC2CCCC2C1 | N=C1NCc2ccsc2N1 | 153.21 | 42.5081 | 1.19797 | 2 | 3 | 17 | 47.91 |
N=CN1CCCCS1(=O)=O | N=CN1CCCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCCN1 | 162.214 | 38.5105 | 0.01907 | 3 | 1 | 20 | 61.23 |
NC(=S)N1CCC(=O)CC1 | NC(=S)N1CCC(=O)CC1 | true | CC1CCC(C(C)C)CC1 | O=C1CCNCC1 | 158.226 | 42.5994 | -0.1051 | 2 | 1 | 20 | 46.33 |
CC1CNNC(=S)NC1=C | C=C1NC(=S)NNCC1C | false | CC1CCCC(C)C(C)C1 | C=C1CCNNC(=S)N1 | 157.242 | 45.1761 | 0.1185 | 2 | 3 | 21 | 36.09 |
CCCCCC1=CN=CS1 | CCCCCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.266 | 45.343 | 2.8758 | 2 | 0 | 23 | 12.89 |
CC1=C(Cl)C=C(O)N1C=O | Cc1c(Cl)cc(O)n1C=O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.572 | 37.9923 | 1.19382 | 3 | 1 | 16 | 42.23 |
CNN=CC(=C)S(C)(=O)=O | C=C(C=NNC)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 162.214 | 41.5355 | -0.2501 | 4 | 1 | 20 | 58.53 | |
CC(NC1=NSN=C1)C#C | C#CC(C)Nc1cnsn1 | false | CCC(C)CC1CCCC1 | c1cnsn1 | 153.21 | 41.8267 | 0.9717 | 4 | 1 | 17 | 37.81 |
CC(C=C)S(=O)(=O)C=NO | C=CC(C)S(=O)(=O)C=NO | false | CCCC(C)(C)C(C)CC | 163.198 | 38.8573 | 0.3932 | 4 | 1 | 19 | 66.73 | |
CN(NC1CC1)S(N)(=O)=O | CN(NC1CC1)S(N)(=O)=O | true | CC(CC1CC1)C(C)(C)C | C1CC1 | 165.218 | 37.0279 | -1.2113 | 3 | 2 | 21 | 75.43 |
CC1=NC(=NS1)C1CCC1 | Cc1nc(C2CCC2)ns1 | false | CC1CCC(C2CCC2)C1 | c1nc(C2CCC2)ns1 | 154.238 | 41.238 | 2.11402 | 3 | 0 | 20 | 25.78 |
O=C1OCCC2=C1SC=N2 | O=C1OCCc2ncsc21 | false | CC1CCCC2CCCC12 | O=C1OCCc2ncsc21 | 155.178 | 36.1005 | 0.856 | 4 | 0 | 15 | 39.19 |
CC1=NSC=C1C(=C)C#N | C=C(C#N)c1csnc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 150.206 | 41.498 | 1.9883 | 3 | 0 | 16 | 36.68 |
CC1NCS(=O)(=O)OC1=C | C=C1OS(=O)(=O)CNC1C | false | CC1CCC(C)(C)CC1C | C=C1CNCS(=O)(=O)O1 | 163.198 | 36.6095 | -0.2043 | 4 | 1 | 19 | 55.4 |
CC1CN1N(C)C(=S)NO | CC1CN1N(C)C(=S)NO | true | CCC(C)C(C)C1CC1C | C1CN1 | 161.23 | 41.4512 | -0.199 | 3 | 2 | 21 | 38.51 |
N#CC1=CSC2=C1CC=C2 | N#Cc1csc2c1CC=C2 | false | CCC1CCC2CCCC12 | C1=Cc2sccc2C1 | 147.202 | 41.772 | 2.18908 | 2 | 0 | 15 | 23.79 |
CC(CO)C1=C(N)SN=N1 | CC(CO)c1nnsc1N | false | CCC(C)C1CCCC1C | c1csnn1 | 159.214 | 39.8222 | 0.2161 | 5 | 2 | 19 | 72.03 |
OS(=O)(=O)C(=C)C=CC=O | C=C(C=CC=O)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 162.166 | 35.8926 | 0.143 | 3 | 1 | 16 | 71.44 | |
CC(N)C1CC1NC(N)=S | CC(N)C1CC1NC(N)=S | true | CC(C)CC1CC1C(C)C | C1CC1 | 159.258 | 45.4655 | -0.4447 | 2 | 3 | 23 | 64.07 |
CC1CC(O)C1S(O)(=O)=O | CC1CC(O)C1S(=O)(=O)O | false | CC1CC(C)C1C(C)(C)C | C1CCC1 | 166.198 | 35.1244 | -0.3565 | 3 | 2 | 20 | 74.6 |
CC=CN(C=O)S(N)(=O)=O | CC=CN(C=O)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 164.186 | 35.8242 | -0.8181 | 3 | 1 | 18 | 80.47 | |
O=CC1OC2CC1S2(=O)=O | O=CC1OC2CC1S2(=O)=O | true | CCC1CC2CC1C2(C)C | O=S1(=O)C2COC1C2 | 162.166 | 32.0498 | -0.9027 | 4 | 0 | 16 | 60.44 |
ClC1=CN=NC2=C1C=CO2 | Clc1cnnc2occc12 | false | CC1CCCC2CCCC12 | c1cc2ccoc2nn1 | 154.556 | 36.814 | 1.8762 | 3 | 0 | 13 | 38.92 |
CN1C(C)=C(Cl)C(Cl)=C1O | Cc1c(Cl)c(Cl)c(O)n1C | false | CC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 180.034 | 41.8348 | 2.34592 | 2 | 1 | 17 | 25.16 |
CCC1CC2=NC(=O)SN12 | CCC1Cc2nc(=O)sn21 | false | CCC1CC2CC(C)CC12 | O=c1nc2n(s1)CC2 | 156.21 | 39.406 | 0.812 | 4 | 0 | 18 | 34.89 |
CS(=O)(=O)C1NCC2NC12 | CS(=O)(=O)C1NCC2NC21 | false | CC(C)(C)C1CCC2CC21 | C1NCC2NC12 | 162.214 | 37.3462 | -1.6993 | 4 | 2 | 20 | 68.11 |
CC(CN)=NOS(C)(=O)=O | CC(CN)=NOS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 166.202 | 38.0922 | -0.7028 | 5 | 1 | 20 | 81.75 | |
CC1=C2C(NC2=CS1)C=C | C=CC1Nc2csc(C)c21 | false | CCC1CC2CCC(C)C12 | c1scc2c1CN2 | 151.234 | 45.6167 | 2.70912 | 2 | 1 | 19 | 12.03 |
CONS(=O)(=O)C#CC#C | C#CC#CS(=O)(=O)NOC | false | CCCCC(C)(C)CCC | 159.166 | 35.6735 | -0.9387 | 3 | 1 | 15 | 55.4 | |
O=S1(=O)CCC2OC2CO1 | O=S1(=O)CCC2OC2CO1 | true | CC1(C)CCC2CC2CC1 | O=S1(=O)CCC2OC2CO1 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 55.9 |
ON1C(=S)NCC=C1C=C | C=CC1=CCNC(=S)N1O | false | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 156.21 | 42.5062 | 0.6356 | 2 | 2 | 18 | 35.5 |
CN1CC=CC2=C1C=NS2 | CN1CC=Cc2sncc21 | false | CC1CCCC2CCCC12 | C1=Cc2sncc2NC1 | 152.222 | 44.418 | 1.6061 | 3 | 0 | 18 | 16.13 |
CC1NC2=C(SC=C12)C=O | CC1Nc2c1csc2C=O | false | CCC1CCC2C(C)CC12 | c1scc2c1CN2 | 153.206 | 41.7442 | 2.0471 | 3 | 1 | 17 | 29.1 |
NC1=C(Cl)C(=O)N=CC=N1 | Nc1nccnc(=O)c1Cl | false | CC1CCCCC(C)C1C | O=c1ccnccn1 | 157.56 | 37.7244 | 0.0724 | 4 | 1 | 14 | 68.87 |
CN(CS(=O)(=O)C=C)C=O | C=CS(=O)(=O)CN(C)C=O | false | CCC(C)CC(C)(C)CC | 163.198 | 37.8108 | -0.4096 | 3 | 0 | 19 | 54.45 | |
CC(C)=COC1=CC=NS1 | CC(C)=COc1ccns1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 155.222 | 42.173 | 2.4456 | 3 | 0 | 19 | 22.12 |
COC1(C)OCCS1(=O)=O | COC1(C)OCCS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CCOC1 | 166.198 | 35.1528 | -0.2485 | 4 | 0 | 20 | 52.6 |
CC(OC=O)C1=CSN=C1 | CC(OC=O)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.194 | 37.678 | 1.3771 | 4 | 0 | 17 | 39.19 |
O=S1(=O)CC=C2OCCC12 | O=S1(=O)CC=C2OCCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CC=C2OCCC21 | 160.194 | 36.2268 | 0.0876 | 3 | 0 | 18 | 43.37 |
CCC(=O)S(=O)(=O)CC=O | CCC(=O)S(=O)(=O)CC=O | true | CCCC(C)(C)C(C)CC | 164.182 | 35.1488 | -0.4633 | 4 | 0 | 18 | 68.28 | |
CCNC(=N)C1=CN=CS1 | CCNC(=N)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 155.226 | 42.6194 | 1.07797 | 3 | 2 | 19 | 48.77 |
CC1N2C(CNC2=S)C1=O | CC1C(=O)C2CNC(=S)N12 | false | CC1CCC2C(C)C(C)C12 | O=C1CN2C(=S)NCC12 | 156.21 | 40.6967 | -0.4837 | 2 | 1 | 18 | 32.34 |
CC1OC(C)C1NC(N)=S | CC1OC(C)C1NC(N)=S | true | CC(C)CC1C(C)CC1C | C1COC1 | 160.242 | 43.7181 | -0.0046 | 2 | 2 | 22 | 47.28 |
CNN=CC(O)S(C)(=O)=O | CNN=CC(O)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 166.202 | 38.4023 | -1.4454 | 5 | 2 | 20 | 78.76 | |
NN1C(=N)SC2=C1CCC2 | N=c1sc2c(n1N)CCC2 | false | CC1CC2CCCC2C1C | N=c1[nH]c2c(s1)CCC2 | 155.226 | 40.3391 | 0.23157 | 4 | 2 | 19 | 54.8 |
CCC1CC2=C(C1)C=NS2 | CCC1Cc2cnsc2C1 | false | CCC1CC2CCCC2C1 | c1nsc2c1CCC2 | 153.25 | 43.303 | 2.2679 | 2 | 0 | 21 | 12.89 |
NC1=CC2=C(CCC2=C)S1 | C=C1CCc2sc(N)cc21 | false | CC1CC2CCC(C)C2C1 | C=C1CCc2sccc21 | 151.234 | 46.0864 | 2.2897 | 2 | 1 | 19 | 26.02 |
CC1=CC2=C(N1)C(N)=NS2 | Cc1cc2snc(N)c2[nH]1 | false | CC1CC2CCC(C)C2C1 | c1cc2sncc2[nH]1 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
CC=COCC1=NSC=N1 | CC=COCc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 156.21 | 39.512 | 1.5883 | 4 | 0 | 18 | 35.01 |
[O-][N+](=O)C1=C(C=O)C=NS1 | O=Cc1cnsc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1cnsc1 | 158.138 | 34.1559 | 0.8638 | 5 | 0 | 12 | 73.1 |
CC1=CN=C(O1)S(C)(=O)=O | Cc1cnc(S(C)(=O)=O)o1 | false | CC1CCC(C(C)(C)C)C1 | c1cocn1 | 161.182 | 34.3498 | 0.38652 | 4 | 0 | 17 | 60.17 |
CC1CC1NC(=S)NC=N | CC1CC1NC(=S)NC=N | true | CCCC(C)CC1CC1C | C1CC1 | 157.242 | 45.2221 | 0.46597 | 2 | 3 | 21 | 47.91 |
ClC1=CC=NC=C1OC=O | O=COc1cnccc1Cl | false | CCCC1CCCCC1C | c1ccncc1 | 157.556 | 35.939 | 1.2702 | 3 | 0 | 14 | 39.19 |
CC1=C(C)C2=C(N1)SN=C2 | Cc1[nH]c2sncc2c1C | false | CC1CC2CCCC2C1C | c1cc2cnsc2[nH]1 | 152.222 | 43.4447 | 2.24124 | 2 | 1 | 18 | 28.68 |
CN1OCC(CN)S1(=O)=O | CN1OCC(CN)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCON1 | 166.202 | 35.4772 | -1.4795 | 4 | 1 | 20 | 72.63 |
CC1=NSC2=C1SN=C2C | Cc1nsc2c(C)nsc12 | false | CC1CCC2C(C)CCC12 | c1nsc2cnsc12 | 170.262 | 44.766 | 2.36964 | 4 | 0 | 16 | 25.78 |
CNCC1=CSC(N)=C1C | CNCc1csc(N)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 156.254 | 46.2321 | 1.35812 | 3 | 2 | 22 | 38.05 |
CCC1NC2=CSC(N)=C12 | CCC1Nc2csc(N)c21 | false | CCC1CC2CCC(C)C12 | c1scc2c1CN2 | 154.238 | 45.3861 | 2.2069 | 3 | 2 | 20 | 38.05 |
CC1(O)CC2CC2S1(=O)=O | CC1(O)CC2CC2S1(=O)=O | true | CC1(C)CC2CC2C1(C)C | O=S1(=O)CCC2CC21 | 162.21 | 36.0556 | -0.0981 | 3 | 1 | 20 | 54.37 |
CC(C)(CNC(N)=S)C=C | C=CC(C)(C)CNC(N)=S | false | CCC(C)(C)CCC(C)C | 158.27 | 48.7661 | 1.0318 | 1 | 2 | 24 | 38.05 | |
O=CC1=NSC(=C1)C1CO1 | O=Cc1cc(C2CO2)sn1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CO2)sn1 | 155.178 | 36.1945 | 1.0269 | 4 | 0 | 15 | 42.49 |
CN(C(C)=C)S(=O)(=O)C#N | C=C(C)N(C)S(=O)(=O)C#N | false | CCC(C)(C)C(C)C(C)C | 160.198 | 37.1098 | 0.26268 | 3 | 0 | 18 | 61.17 | |
CC=C(CCO)S(C)(=O)=O | CC=C(CCO)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 164.226 | 40.3036 | 0.3172 | 3 | 1 | 22 | 54.37 | |
NC(CO)C1=C(O)C=CS1 | NC(CO)c1sccc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 159.21 | 39.998 | 0.4458 | 4 | 3 | 19 | 66.48 |
C=CC1=CNC(S1)=NC=O | C=Cc1c[nH]c(=NC=O)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 154.194 | 40.3877 | 0.7763 | 2 | 1 | 16 | 45.22 |
OC1CCC2=C1SC(=O)N2 | O=c1[nH]c2c(s1)C(O)CC2 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c(s1)CCC2 | 157.194 | 38.2205 | 0.416 | 3 | 2 | 17 | 53.09 |
CC1(OS(=O)(=O)C=C1)C=C | C=CC1(C)C=CS(=O)(=O)O1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)C=CCO1 | 160.194 | 37.7468 | 0.8048 | 3 | 0 | 18 | 43.37 |
CC1=NSC(=O)N1CC#C | C#CCn1c(C)nsc1=O | false | CCCC1C(C)CCC1C | O=c1[nH]cns1 | 154.194 | 39.944 | 0.24642 | 4 | 0 | 16 | 34.89 |
O=CC(C#C)C1=NSC=N1 | C#CC(C=O)c1ncsn1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 152.178 | 37.547 | 0.4538 | 4 | 0 | 14 | 42.85 |
CC1=C(OC=O)C(C)=CS1 | Cc1csc(C)c1OC=O | false | CCCC1C(C)CCC1C | c1ccsc1 | 156.206 | 40.485 | 1.90014 | 3 | 0 | 18 | 26.3 |
CNCC(C=C)S(O)(=O)=O | C=CC(CNC)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 165.214 | 39.4603 | -0.3518 | 3 | 2 | 21 | 66.4 | |
CC(=C)CNC1=NN=CS1 | C=C(C)CNc1nncs1 | false | CC(C)CCC1CCCC1 | c1nncs1 | 155.226 | 43.2127 | 1.5261 | 4 | 1 | 19 | 37.81 |
CC=C1CN(N)S(=O)(=O)N1 | CC=C1CN(N)S(=O)(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | C=C1CNS(=O)(=O)N1 | 163.202 | 36.7059 | -1.0861 | 3 | 2 | 19 | 75.43 |
ONS(=O)(=O)C1CC=CC1 | O=S(=O)(NO)C1CC=CC1 | false | CCC(C)(C)C1CCCC1 | C1=CCCC1 | 163.198 | 36.004 | 0.0136 | 3 | 2 | 19 | 66.4 |
CC=CC1CNS(=O)(=O)O1 | CC=CC1CNS(=O)(=O)O1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)NCCO1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
CCOC1(CC1)S(N)(=O)=O | CCOC1(S(N)(=O)=O)CC1 | false | CCCC1(C(C)(C)C)CC1 | C1CC1 | 165.214 | 36.6982 | -0.1985 | 3 | 1 | 21 | 69.39 |
CCC1=NCS(=O)(=O)N1C | CCC1=NCS(=O)(=O)N1C | true | CCC1CCC(C)(C)C1C | O=S1(=O)CN=CN1 | 162.214 | 39.2758 | 0.0276 | 3 | 0 | 20 | 49.74 |
OC1=CC(=CS1)C(=O)C#C | C#CC(=O)c1csc(O)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 152.174 | 39.1473 | 1.2696 | 3 | 1 | 14 | 37.3 |
CC1(CS(=O)(=O)C1)OC=O | CC1(OC=O)CS(=O)(=O)C1 | false | CCCC1(C)CC(C)(C)C1 | O=S1(=O)CCC1 | 164.182 | 34.2078 | -0.6535 | 4 | 0 | 18 | 60.44 |
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