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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=CC1=COCS(=O)(=O)C1 | O=CC1=COCS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=COC1 | 162.166 | 33.8858 | -0.5283 | 4 | 0 | 16 | 60.44 |
CNCCC1=CSC(N)=N1 | CNCCc1csc(N)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.242 | 44.1571 | 0.4872 | 4 | 2 | 21 | 50.94 |
OC1CCCC(O)S1(=O)=O | O=S1(=O)C(O)CCCC1O | false | CC1CCCC(C)C1(C)C | O=S1(=O)CCCCC1 | 166.198 | 34.7844 | -0.7781 | 4 | 2 | 20 | 74.6 |
COC1=C(SC=C1)C(N)=N | COc1ccsc1C(=N)N | false | CCC1CCCC1C(C)C | c1ccsc1 | 156.21 | 41.8871 | 1.04077 | 3 | 2 | 18 | 59.1 |
CC12NNS(=O)(=O)C1C2O | CC12NNS(=O)(=O)C1C2O | true | CC1C2C(C)(C)CCC12C | O=S1(=O)NNC2CC21 | 164.186 | 33.391 | -2.0742 | 4 | 3 | 18 | 78.43 |
CNC1=C2SC=NC2=NO1 | CNc1onc2ncsc12 | false | CCC1CCC2CCCC12 | c1nc2nocc2s1 | 155.182 | 39.2277 | 1.326 | 5 | 1 | 15 | 50.95 |
CC1=C(N)OC(=O)C(Cl)=C1 | Cc1cc(Cl)c(=O)oc1N | false | CC1CC(C)C(C)CC1C | O=c1cccco1 | 159.572 | 39.1374 | 1.18382 | 3 | 1 | 16 | 56.23 |
O=S1(=O)C=NN2C=CC=C12 | O=S1(=O)C=Nn2cccc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Nn2cccc21 | 156.166 | 35.5078 | 0.0668 | 4 | 0 | 14 | 51.43 |
O=S1(=O)NC=CC2CC2O1 | O=S1(=O)NC=CC2CC2O1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)NC=CC2CC2O1 | 161.182 | 34.1755 | -0.2468 | 3 | 1 | 17 | 55.4 |
OS(=O)(=O)C1CNC=NC1 | O=S(=O)(O)C1CN=CNC1 | false | CC(C)(C)C1CCCCC1 | C1=NCCCN1 | 164.186 | 36.6983 | -1.1257 | 4 | 2 | 18 | 78.76 |
O=C1CC(C1)C1=NN=NS1 | O=C1CC(c2nnns2)C1 | false | CC1CC(C2CCCC2)C1 | O=C1CC(c2nnns2)C1 | 155.182 | 34.686 | 0.3796 | 5 | 0 | 15 | 55.74 |
CC(C)CC1COS1(=O)=O | CC(C)CC1COS1(=O)=O | true | CC(C)CC1CCC1(C)C | O=S1(=O)CCO1 | 164.226 | 38.1148 | 0.7611 | 3 | 0 | 22 | 43.37 |
N=CN1CCCOS1(=O)=O | N=CN1CCCOS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)NCCCO1 | 164.186 | 34.9785 | -0.43943 | 4 | 1 | 18 | 70.46 |
CC#CC1=CC(N)=C(O)S1 | CC#Cc1cc(N)c(O)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 153.206 | 42.9482 | 1.4073 | 3 | 2 | 17 | 46.25 |
CCCC1=C(OC)SC=C1 | CCCc1ccsc1OC | false | CCCC1CCCC1CC | c1ccsc1 | 156.25 | 44.866 | 2.7092 | 2 | 0 | 22 | 9.23 |
CC1CCN(N1)C(=S)NO | CC1CCN(C(=S)NO)N1 | false | CCC(C)C1CCC(C)C1 | C1CNNC1 | 161.23 | 41.4409 | -0.1511 | 3 | 3 | 21 | 47.53 |
CS(=O)(=O)C#CCC1CN1 | CS(=O)(=O)C#CCC1CN1 | true | CC(C)(C)CCCC1CC1 | C1CN1 | 159.21 | 39.0275 | -0.6462 | 3 | 1 | 19 | 56.08 |
CC(CC1=NSC=N1)C=O | CC(C=O)Cc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 156.21 | 38.841 | 0.9156 | 4 | 0 | 18 | 42.85 |
CS(=O)(=O)N1CC2CC2O1 | CS(=O)(=O)N1CC2CC2O1 | true | CC(C)(C)C1CC2CC2C1 | C1NOC2CC12 | 163.198 | 34.5298 | -0.4183 | 3 | 0 | 19 | 46.61 |
CC(CC1=NSC=C1)C=C | C=CC(C)Cc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 153.25 | 45.179 | 2.5077 | 2 | 0 | 21 | 12.89 |
O=S1(=O)NC(C#C)C1C#N | C#CC1NS(=O)(=O)C1C#N | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 156.166 | 34.0775 | -1.18662 | 3 | 1 | 14 | 69.96 |
CC1ONC(=S)N(C)C1C | CC1ONC(=S)N(C)C1C | true | CC1CCC(C)C(C)C1C | S=C1NCCON1 | 160.242 | 43.5057 | 0.5149 | 2 | 1 | 22 | 24.5 |
CN1SC(CC#N)=NC1=N | Cn1sc(CC#N)nc1=N | false | CCCC1CC(C)C(C)C1 | N=c1ncs[nH]1 | 154.198 | 36.2567 | 0.02715 | 5 | 1 | 16 | 65.46 |
CNC1=NC(CCN)=CS1 | CNc1nc(CCN)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.242 | 44.4191 | 0.686 | 4 | 2 | 21 | 50.94 |
O=S1(=O)NN2CC2C11CC1 | O=S1(=O)NN2CC2C12CC2 | false | CC1(C)CC2CC2C12CC2 | O=S1(=O)NN2CC2C12CC2 | 160.198 | 34.5145 | -0.9488 | 3 | 1 | 18 | 49.18 |
CC1=C(CN)SC(CO)=C1 | Cc1cc(CO)sc1CN | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 157.238 | 42.8702 | 1.00752 | 3 | 2 | 21 | 46.25 |
O=C1NC2=C(S1)C1CN1C2 | O=c1[nH]c2c(s1)C1CN1C2 | false | CC1CC2CC3CC3C2C1 | O=c1[nH]c2c(s1)C1CN1C2 | 154.194 | 38.0907 | 0.3067 | 3 | 1 | 16 | 35.87 |
O=CCC1=NS(=O)(=O)N=C1 | O=CCC1=NS(=O)(=O)N=C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)N=CC=N1 | 160.154 | 35.5278 | -0.6544 | 3 | 0 | 14 | 75.93 |
ON1C=CC2=C(O)SC=C12 | Oc1scc2c1ccn2O | false | CC1CCC2C(C)CCC12 | c1cc2cscc2[nH]1 | 155.178 | 38.6643 | 1.6457 | 4 | 2 | 15 | 45.39 |
CC#CS(=O)(=O)CC(C)=O | CC#CS(=O)(=O)CC(C)=O | true | CCCC(C)(C)CC(C)C | 160.194 | 37.9178 | -0.029 | 3 | 0 | 18 | 51.21 | |
NN1C=C(Cl)C2=C1C=CO2 | Nn1cc(Cl)c2occc21 | false | CC1CC(C)C2CCCC12 | c1cc2occc2[nH]1 | 156.572 | 39.3644 | 1.6015 | 3 | 1 | 15 | 44.09 |
CC1=C(C=NS1)C#CC#C | C#CC#Cc1cnsc1C | false | CCCCC1CCCC1C | c1cnsc1 | 147.202 | 42.562 | 1.43622 | 2 | 0 | 15 | 12.89 |
CN1C(=O)CC2=C1N=NS2 | CN1C(=O)Cc2snnc21 | false | CC1CC2CCCC2C1C | O=C1Cc2snnc2N1 | 155.182 | 37.023 | 0.057 | 4 | 0 | 15 | 46.09 |
N=C1NOCC2=C1SC=C2 | N=C1NOCc2ccsc21 | false | CC1CCCC2CCCC12 | N=C1NOCc2ccsc21 | 154.194 | 39.0724 | 1.10827 | 3 | 2 | 16 | 45.11 |
CC=CC1=CCS(=O)(=O)O1 | CC=CC1=CCS(=O)(=O)O1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CO1 | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
C1OC2=C(CC=C1)SC=C2 | C1=CCc2sccc2OC1 | false | C1CCC2CCCC2CC1 | C1=CCc2sccc2OC1 | 152.218 | 42.658 | 2.2392 | 2 | 0 | 18 | 9.23 |
OCC1=CC2=C(S1)C=NO2 | OCc1cc2oncc2s1 | false | CCC1CC2CCCC2C1 | c1cc2oncc2s1 | 155.178 | 37.8088 | 1.3816 | 4 | 1 | 15 | 46.26 |
C=CC1=NC(OC=O)=CS1 | C=Cc1nc(OC=O)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.178 | 38.897 | 1.3213 | 4 | 0 | 15 | 39.19 |
CC(C)=C1CC=CS1(=O)=O | CC(C)=C1CC=CS1(=O)=O | true | CC(C)C1CCCC1(C)C | C=C1CC=CS1(=O)=O | 158.222 | 41.0508 | 1.6125 | 2 | 0 | 20 | 34.14 |
CCC1=NC(C)=CS1(=O)=O | CCC1=NC(C)=CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)C=CN=C1 | 159.21 | 40.4028 | 1.0846 | 3 | 0 | 19 | 46.5 |
C=CC12CCC(N1)S2(=O)=O | C=CC12CCC(N1)S2(=O)=O | true | CCC12CCC(C1)C2(C)C | O=S1(=O)C2CCC1N2 | 159.21 | 38.0055 | 0.0066 | 3 | 1 | 19 | 46.17 |
CCCNS(=O)(=O)CCC | CCCNS(=O)(=O)CCC | true | CCCCC(C)(C)CCC | 165.258 | 42.3715 | 0.7258 | 2 | 1 | 25 | 46.17 | |
CCC1(O)C2NC(=S)NC12 | CCC1(O)C2NC(=S)NC21 | false | CCC1(C)C2CC(C)CC21 | S=C1NC2CC2N1 | 158.226 | 41.6862 | -0.644 | 2 | 3 | 20 | 44.29 |
NC(=S)N1CC1C1CCN1 | NC(=S)N1CC1C1CCN1 | true | CC(C)C1CC1C1CCC1 | C1CC(C2CN2)N1 | 157.242 | 43.6871 | -0.7239 | 2 | 2 | 21 | 41.06 |
CC1=C(N)C(=NS1)C(N)=O | Cc1snc(C(N)=O)c1N | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 157.198 | 39.7813 | 0.13262 | 4 | 2 | 17 | 82 |
CC1=NSC2=C1C(=C)CC2 | C=C1CCc2snc(C)c21 | false | CC1CCC2CCC(C)C12 | C=C1CCc2sncc21 | 151.234 | 44.206 | 2.41092 | 2 | 0 | 19 | 12.89 |
CC1N2CC2C2=C1C=NS2 | CC1c2cnsc2C2CN12 | false | CC1C2CCCC2C2CC12 | c1nsc2c1CN1CC21 | 152.222 | 39.976 | 1.5744 | 3 | 0 | 18 | 15.9 |
CC1=C(Cl)C=CC(Cl)=C1C | Cc1c(Cl)ccc(Cl)c1C | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 175.058 | 45.936 | 3.61024 | 0 | 0 | 18 | 0 |
ClC1=CNN=C1C1CCO1 | Clc1c[nH]nc1C1CCO1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCO2)n[nH]1 | 158.588 | 36.9077 | 1.5245 | 2 | 1 | 17 | 37.91 |
CC1=NC(CCC#N)=CS1 | Cc1nc(CCC#N)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 152.222 | 40.785 | 1.9077 | 3 | 0 | 18 | 36.68 |
CN1C(C)=CC(Cl)=C1CN | Cc1cc(Cl)c(CN)n1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 158.632 | 43.0514 | 1.44562 | 2 | 1 | 21 | 30.95 |
CNN1SC(C=C1C)=NO | CNn1sc(=NO)cc1C | false | CCC1CC(C)C(CC)C1 | N=c1cc[nH]s1 | 159.214 | 39.6802 | 0.32122 | 5 | 2 | 19 | 49.55 |
COS(=O)(=O)CC=CCO | COS(=O)(=O)CC=CCO | true | CCCCCC(C)(C)CC | 166.198 | 37.0216 | -0.4889 | 4 | 1 | 20 | 63.6 | |
CC1=CC(=N)N(OC=C)S1 | C=COn1sc(C)cc1=N | false | CCCC1CC(C)CC1C | N=c1ccs[nH]1 | 156.21 | 39.6777 | 0.90959 | 4 | 1 | 18 | 38.01 |
CCC1=CC=C(Cl)C(Cl)=C1 | CCc1ccc(Cl)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 175.058 | 45.84 | 3.5558 | 0 | 0 | 18 | 0 |
CC1N2C(=S)NN=CC12C | CC1N2C(=S)NN=CC12C | true | CC1CCCC2(C)C(C)C12 | S=C1NN=CC2CN12 | 155.226 | 43.9317 | 0.3231 | 2 | 1 | 19 | 27.4 |
CCOC1=C(N)C(C)=CS1 | CCOc1scc(C)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 157.238 | 44.6374 | 2.03742 | 3 | 1 | 21 | 35.25 |
OC1CC2CC2OS1(=O)=O | O=S1(=O)OC2CC2CC1O | false | CC1CC2CC2CC1(C)C | O=S1(=O)CCC2CC2O1 | 164.182 | 32.5236 | -0.5566 | 4 | 1 | 18 | 63.6 |
NN1C(=C)C(NC1=S)C#C | C#CC1NC(=S)N(N)C1=C | false | CCC1CC(C)C(C)C1C | C=C1CNC(=S)N1 | 153.21 | 43.5211 | -0.4343 | 2 | 2 | 17 | 41.29 |
NC(=CS(O)(=O)=O)C1CN1 | NC(=CS(=O)(=O)O)C1CN1 | false | CC(CC(C)(C)C)C1CC1 | C1CN1 | 164.186 | 35.6097 | -1.3539 | 4 | 3 | 18 | 102.33 |
C=CNC(=S)N(C=C)C=O | C=CNC(=S)N(C=C)C=O | true | CCCC(C)C(CC)CC | 156.21 | 44.0307 | 0.6063 | 2 | 1 | 18 | 32.34 | |
CN1CC2CC2N(C)C1=S | CN1CC2CC2N(C)C1=S | true | CC1CC2CC2C(C)C1C | S=C1NCC2CC2N1 | 156.254 | 44.886 | 0.537 | 1 | 0 | 22 | 6.48 |
CC1=CC(NC1)S(N)(=O)=O | CC1=CC(S(N)(=O)=O)NC1 | false | CC1CCC(C(C)(C)C)C1 | C1=CCNC1 | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 72.19 |
CC1CC2=C(C=CS2)C1C | CC1Cc2sccc2C1C | false | CC1CC2CCCC2C1C | c1cc2c(s1)CCC2 | 152.262 | 45.602 | 3.0438 | 1 | 0 | 22 | 0 |
CN1SC(=O)N=C1C(C)=C | C=C(C)c1nc(=O)sn1C | false | CC1CC(C)C(C(C)C)C1 | O=c1nc[nH]s1 | 156.21 | 42.063 | 0.8749 | 4 | 0 | 18 | 34.89 |
NC1=CSC2=C1NNC2=O | Nc1csc2c(=O)[nH][nH]c12 | false | CC1CCC2C(C)CCC12 | O=c1[nH][nH]c2ccsc12 | 155.182 | 41.2088 | 0.4999 | 3 | 3 | 15 | 74.67 |
CC1C2C1(O)COS2(=O)=O | CC1C2C1(O)COS2(=O)=O | true | CC1C2C(C)(C)CCC12C | O=S1(=O)OCC2CC21 | 164.182 | 32.7736 | -0.9042 | 4 | 1 | 18 | 63.6 |
CC(C)(N)C1=CSN=C1N | CC(C)(N)c1csnc1N | false | CC1CCCC1C(C)(C)C | c1cnsc1 | 157.242 | 43.7398 | 0.9191 | 4 | 2 | 21 | 64.93 |
CS(=O)(=O)C1COC=CO1 | CS(=O)(=O)C1COC=CO1 | true | CC(C)(C)C1CCCCC1 | C1=COCCO1 | 164.182 | 34.8088 | -0.1249 | 4 | 0 | 18 | 52.6 |
CCOC1=CC(O)=C(N)S1 | CCOc1cc(O)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 159.21 | 41.5652 | 1.4346 | 4 | 2 | 19 | 55.48 |
O=S1(=O)N=CN2N=CC=C12 | O=S1(=O)N=Cn2nccc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)N=Cn2nccc21 | 157.154 | 33.3028 | -0.5382 | 4 | 0 | 13 | 64.32 |
CC(C#N)=C(N)S(N)(=O)=O | CC(C#N)=C(N)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 161.186 | 35.6076 | -1.01132 | 4 | 2 | 17 | 109.97 | |
CC(C)(O)S(=O)(=O)NC=N | CC(C)(O)S(=O)(=O)NC=N | true | CCCC(C)(C)C(C)(C)C | 166.202 | 37.137 | -0.75873 | 4 | 3 | 20 | 90.25 | |
NS(=O)(=O)CC1=CN=CO1 | NS(=O)(=O)Cc1cnco1 | false | CC(C)(C)CC1CCCC1 | c1cocn1 | 162.17 | 33.3142 | -0.5369 | 4 | 1 | 16 | 86.19 |
C1CCC(C1)C1=CC=CS1 | c1csc(C2CCCC2)c1 | false | C1CCC(C2CCCC2)C1 | c1csc(C2CCCC2)c1 | 152.262 | 45.528 | 3.4057 | 1 | 0 | 22 | 0 |
O1C=CC2=C(SC=C2)N=C1 | C1=Cc2ccsc2N=CO1 | false | C1CCC2CCCC2CC1 | C1=Cc2ccsc2N=CO1 | 151.19 | 42.59 | 2.4088 | 3 | 0 | 15 | 21.59 |
O=CN1N=CCCNC1=S | O=CN1N=CCCNC1=S | true | CCC1CCCCCC1C | S=C1NCCC=NN1 | 157.198 | 41.6127 | -0.2912 | 3 | 1 | 17 | 44.7 |
C1ON=CCC2=C1C=NS2 | C1=NOCc2cnsc2C1 | false | C1CCC2CCCC2CC1 | C1=NOCc2cnsc2C1 | 154.194 | 39.099 | 1.2016 | 4 | 0 | 16 | 34.48 |
NC1CC1C1=CNC=C1Cl | NC1CC1c1c[nH]cc1Cl | false | CC1CCCC1C1CC1C | c1cc(C2CC2)c[nH]1 | 156.616 | 41.1361 | 1.4827 | 1 | 2 | 19 | 41.81 |
CCCC1=CSC(CO)=C1 | CCCc1csc(CO)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.25 | 44.2368 | 2.1929 | 2 | 1 | 22 | 20.23 |
NC1=CN=CC(=N)C=C1Cl | N=c1cncc(N)c(Cl)c1 | false | CC1CCCC(C)C(C)C1 | N=c1ccccnc1 | 155.588 | 39.5141 | 0.79667 | 3 | 2 | 16 | 62.76 |
C=C1C=CNC(=S)NN=C1 | C=C1C=CNC(=S)NN=C1 | true | CC1CCCC(C)CCC1 | C=C1C=CNC(=S)NN=C1 | 153.21 | 45.6414 | 0.5198 | 2 | 2 | 17 | 36.42 |
C=C1CCN=C2N=CSN12 | C=C1CCN=C2N=CSN12 | true | CC1CCCC2CCCC12 | C=C1CCN=C2N=CSN12 | 153.21 | 43.981 | 1.2519 | 4 | 0 | 17 | 27.96 |
CC1CC(C)C2=C1SN=N2 | CC1CC(C)c2snnc21 | false | CC1CC(C)C2CCCC12 | C1Cc2nnsc2C1 | 154.238 | 41.356 | 2.1488 | 3 | 0 | 20 | 25.78 |
ON=CS(=O)(=O)C1CCN1 | O=S(=O)(C=NO)C1CCN1 | false | CCCC(C)(C)C1CCC1 | C1CNC1 | 164.186 | 35.606 | -0.8619 | 5 | 2 | 18 | 78.76 |
C=NOCCC1=CSC=C1 | C=NOCCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 155.222 | 43.524 | 1.9228 | 3 | 0 | 19 | 21.59 |
O=S1(=O)CN2N=CCCC12 | O=S1(=O)CN2N=CCCC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CN2N=CCCC21 | 160.198 | 37.1398 | -0.22 | 4 | 0 | 18 | 49.74 |
CC(C)(C=O)S(=O)(=O)C=O | CC(C)(C=O)S(=O)(=O)C=O | true | CCC(C)(C)C(C)(C)CC | 164.182 | 35.8133 | -0.4311 | 4 | 0 | 18 | 68.28 | |
C#CC1OC1C1=NC=CS1 | C#CC1OC1c1nccs1 | false | CCC1CC1C1CCCC1 | c1csc(C2CO2)n1 | 151.19 | 38.561 | 1.2162 | 3 | 0 | 15 | 25.42 |
CNC1=C(CCN)SC=C1 | CNc1ccsc1CCN | false | CCCC1CCCC1CC | c1ccsc1 | 156.254 | 46.6241 | 1.291 | 3 | 2 | 22 | 38.05 |
CCC(N)C1=CSC=C1C | CCC(N)c1cscc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 155.266 | 46.2754 | 2.46632 | 2 | 1 | 23 | 26.02 |
OS(=O)(=O)C(=C)CC1CO1 | C=C(CC1CO1)S(=O)(=O)O | false | CC(CC1CC1)C(C)(C)C | C1CO1 | 164.182 | 35.0456 | 0.1768 | 3 | 1 | 18 | 66.9 |
NC(=N)N1CCCS1(=O)=O | N=C(N)N1CCCS1(=O)=O | false | CC(C)C1CCCC1(C)C | O=S1(=O)CCCN1 | 163.202 | 37.0239 | -1.08463 | 3 | 2 | 19 | 87.25 |
CCCC1=CSC(=N)N1N | CCCc1csc(=N)n1N | false | CCCC1CCC(C)C1C | N=c1[nH]ccs1 | 157.242 | 42.3091 | 0.69537 | 4 | 2 | 21 | 54.8 |
CC12CC1NS(=O)(=O)C2=C | C=C1C2(C)CC2NS1(=O)=O | false | CC1C(C)(C)CC2CC21C | C=C1C2CC2NS1(=O)=O | 159.21 | 37.7075 | 0.2117 | 2 | 1 | 19 | 46.17 |
CNS(=O)(=O)CCCCN | CNS(=O)(=O)CCCCN | true | CCCCCC(C)(C)CC | 166.246 | 41.1349 | -0.7255 | 3 | 2 | 24 | 72.19 | |
O=CC1OCC2=CSC=C12 | O=CC1OCc2cscc21 | false | CCC1CCC2CCCC12 | c1scc2c1COC2 | 154.19 | 37.913 | 1.5183 | 3 | 0 | 16 | 26.3 |
COCC=CN(C)C(N)=S | COCC=CN(C)C(N)=S | true | CCCCCC(C)C(C)C | 160.242 | 45.5644 | 0.3219 | 2 | 1 | 22 | 38.49 | |
O=S(=O)(OC=CC#C)C#N | C#CC=COS(=O)(=O)C#N | false | CCCCCC(C)(C)CC | 157.15 | 33.5908 | -0.03922 | 4 | 0 | 13 | 67.16 | |
CCC1C=CS(=O)(=O)C1=O | CCC1C=CS(=O)(=O)C1=O | true | CCC1CCC(C)(C)C1C | O=C1CC=CS1(=O)=O | 160.194 | 36.8478 | 0.4813 | 3 | 0 | 18 | 51.21 |
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