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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN1N=CCC(C(C)C)S1(=O)=O | CCN1N=CCC(C(C)C)S1(=O)=O | true | CCC1CCCC(C(C)C)C1(C)C | O=S1(=O)CCC=NN1 | 204.295 | 53.0348 | 1.0522 | 3 | 0 | 29 | 49.74 |
CC1C(O)CN1C1=C(SC=C1)C#N | CC1C(O)CN1c1ccsc1C#N | false | CCC1CCCC1C1CC(C)C1C | c1cc(N2CCC2)cs1 | 194.259 | 51.8488 | 1.18918 | 4 | 1 | 23 | 47.26 |
O=C1SC=CN1OC1CCCOC1 | O=c1sccn1OC1CCCOC1 | false | CC1CCCC1CC1CCCCC1 | O=c1sccn1OC1CCCOC1 | 201.247 | 49 | 0.5174 | 5 | 0 | 24 | 40.46 |
CNC1(CC(C)(C1)C#C)S(N)(=O)=O | C#CC1(C)CC(NC)(S(N)(=O)=O)C1 | false | CCC1(C)CC(CC)(C(C)(C)C)C1 | C1CCC1 | 202.279 | 51.0719 | -0.3761 | 3 | 2 | 27 | 72.19 |
NC1COCOCC2=C(O)N=C1S2 | NC1COCOCc2sc1nc2O | false | CC1CC2CC1CCCCCC2C | c1nc2sc1COCOCC2 | 202.235 | 46.3152 | 0.3528 | 6 | 2 | 23 | 77.6 |
CS(=O)(=O)C1(OC(=C)N=C1N)C=O | C=C1N=C(N)C(C=O)(S(C)(=O)=O)O1 | false | CCC1(C(C)(C)C)CC(C)CC1C | C=C1N=CCO1 | 204.207 | 45.4862 | -1.2152 | 6 | 1 | 21 | 98.82 |
CC1N(OCC1=C)C(=S)NC(N)=S | C=C1CON(C(=S)NC(N)=S)C1C | false | CC(C)CC(C)C1CCC(C)C1C | C=C1CNOC1 | 217.319 | 58.9121 | 0.2964 | 3 | 2 | 24 | 50.52 |
CC1(N)C2OS(=O)(=O)CN=C(N)C12 | CC1(N)C2OS(=O)(=O)CN=C(N)C21 | false | CC1CCC(C)(C)CC2C1C2(C)C | O=S1(=O)CN=CC2CC2O1 | 205.239 | 46.3646 | -1.6231 | 6 | 2 | 24 | 107.77 |
CC1=NN=C(S1)C(CCC#C)C=O | C#CCCC(C=O)c1nnc(C)s1 | false | CCCCC(CC)C1CCC(C)C1 | c1nncs1 | 194.259 | 51.518 | 1.54242 | 4 | 0 | 23 | 42.85 |
CC(CC1=NSC=C1)N(C)C(N)=O | CC(Cc1ccsn1)N(C)C(N)=O | false | CC(C)C(C)C(C)CC1CCCC1 | c1cnsc1 | 199.279 | 52.6264 | 1.0846 | 3 | 1 | 26 | 59.22 |
CN1CC1COC1=CC=C(CN)S1 | CN1CC1COc1ccc(CN)s1 | false | CCC1CCC(CCC2CC2C)C1 | c1csc(OCC2CN2)c1 | 198.291 | 54.1234 | 0.8996 | 4 | 1 | 27 | 38.26 |
OCCC1CCCC2=NSC=C2N1 | OCCC1CCCc2nscc2N1 | false | CCCC1CCCC2CCCC2C1 | c1snc2c1NCCCC2 | 198.291 | 54.1655 | 1.6423 | 4 | 2 | 27 | 45.15 |
CCC1C(O)C(=N)NC(C)S1(=O)=O | CCC1C(O)C(=N)NC(C)S1(=O)=O | true | CCC1C(C)C(C)CC(C)C1(C)C | N=C1CCS(=O)(=O)CN1 | 206.267 | 49.33 | -0.53283 | 4 | 3 | 27 | 90.25 |
CC1C2OC2C2OC3=C(SC=N3)C12 | CC1C2OC2C2Oc3ncsc3C12 | false | CC1C2CC2C2CC3CCCC3C12 | c1nc2c(s1)C1CC3OC3C1O2 | 195.243 | 47.096 | 1.4048 | 4 | 0 | 22 | 34.65 |
CC=C(C=C)C#CS(=O)(=O)N(C)N | C=CC(C#CS(=O)(=O)N(C)N)=CC | false | CCC(CC)CCC(C)(C)C(C)C | 200.263 | 52.6002 | 0.2149 | 3 | 1 | 25 | 63.4 | |
CC1=C(C(=C)C=C)S(=O)(=O)C=C1N | C=CC(=C)C1=C(C)C(N)=CS1(=O)=O | false | CCC(C)C1C(C)C(C)CC1(C)C | O=S1(=O)C=CC=C1 | 197.259 | 53.2272 | 1.2311 | 3 | 1 | 24 | 60.16 |
C=CC1CCC2=NC=C(CCN1)S2 | C=CC1CCc2ncc(s2)CCN1 | false | CCC1CCCC2CCC(CC1)C2 | c1nc2sc1CCNCCC2 | 194.303 | 56.1267 | 1.776 | 3 | 1 | 27 | 24.92 |
CN(N=CNC=C)S(=O)(=O)CC=O | C=CNC=NN(C)S(=O)(=O)CC=O | false | CCCCCC(C)C(C)(C)CCC | 205.239 | 49.4385 | -0.8767 | 4 | 1 | 24 | 78.84 | |
N=C1NC=C(S1)C1(CNC1)OC=O | N=c1[nH]cc(C2(OC=O)CNC2)s1 | false | CCCC1(C2CCC(C)C2)CCC1 | N=c1[nH]cc(C2CNC2)s1 | 199.235 | 46.2211 | -0.47283 | 5 | 3 | 22 | 77.97 |
CCC(=CC#C)C1=C(C=C)N=CS1 | C#CC=C(CC)c1scnc1C=C | false | CCCC(CC)C1CCCC1CC | c1cscn1 | 189.283 | 59.306 | 3.2127 | 2 | 0 | 24 | 12.89 |
CC1=C(N=C(S1)C#C)C(CO)C=O | C#Cc1nc(C(C=O)CO)c(C)s1 | false | CCC1CC(C)C(C(CC)CC)C1 | c1cscn1 | 195.243 | 50.6768 | 0.70762 | 4 | 1 | 22 | 50.19 |
CNCC(C)C1=C(C)SC(C=C)=C1 | C=Cc1cc(C(C)CNC)c(C)s1 | false | CCCC(C)C1CC(CC)CC1C | c1ccsc1 | 195.331 | 61.4887 | 3.02242 | 2 | 1 | 30 | 12.03 |
CC1OC2C1CC1=C(C=CS1)C2O | CC1OC2C(O)c3ccsc3CC12 | false | CC1CC2C(C)C3CCCC3CC12 | c1cc2c(s1)CC1COC1C2 | 196.271 | 50.8078 | 1.7411 | 3 | 1 | 25 | 29.46 |
CC1=C(Cl)C=CN1N1CCNN=C1 | Cc1c(Cl)ccn1N1C=NNCC1 | false | CC1CCC(C2CCCCC2)C1C | C1=NNCCN1n1cccc1 | 198.657 | 53.7577 | 0.93442 | 4 | 1 | 24 | 32.56 |
CCC(O)C1=CN(CCO)C=C1Cl | CCC(O)c1cn(CCO)cc1Cl | false | CCCC1CC(C)C(C(C)CC)C1 | c1cc[nH]c1 | 203.669 | 51.7786 | 1.5772 | 3 | 2 | 27 | 45.39 |
NC1=CS(=O)(=O)CC(=C)NC(=O)N1 | C=C1CS(=O)(=O)C=C(N)NC(=O)N1 | false | CC1CC(C)CC(C)(C)CC(C)C1 | C=C1CS(=O)(=O)C=CNC(=O)N1 | 203.223 | 46.8646 | -1.0147 | 4 | 3 | 22 | 101.29 |
CS(=O)(=O)C1CC(C1)C1=COC=C1 | CS(=O)(=O)C1CC(c2ccoc2)C1 | false | CC(C)(C)C1CC(C2CCCC2)C1 | c1cc(C2CCC2)co1 | 200.259 | 49.3148 | 1.5702 | 3 | 0 | 25 | 47.28 |
CC1=NN2OCCC(=C)CN=C2S1 | C=C1CCON2N=C(C)SC2=NC1 | false | CC1CCCC2CC(C)CC2CC1 | C=C1CCON2N=CSC2=NC1 | 197.263 | 54.55 | 1.6161 | 5 | 0 | 24 | 37.19 |
OC1=CC(Cl)=C(C=CC#C)N1C=O | C#CC=Cc1c(Cl)cc(O)n1C=O | false | CCCCC1C(C)CC(C)C1CC | c1cc[nH]c1 | 195.605 | 51.1223 | 1.5318 | 3 | 1 | 19 | 42.23 |
CC(O)CC(CN)C1=NC(=O)SN1 | CC(O)CC(CN)c1nc(=O)s[nH]1 | false | CCC(CC(C)C)C1CCC(C)C1 | O=c1nc[nH]s1 | 203.267 | 50.8279 | -0.3554 | 5 | 3 | 26 | 92 |
CC12C3CC3NS(=O)(=O)C1N2N=C | C=NN1C2C1(C)C1CC1NS2(=O)=O | false | CCC1C2C(C)(C)CC3CC3C12C | O=S1(=O)NC2CC2C2NC21 | 201.251 | 47.5315 | -0.6761 | 4 | 1 | 24 | 61.54 |
CC1NC2(C)C1CS(=O)(=O)NC2C | CC1NC2(C)C(C)NS(=O)(=O)CC12 | false | CC1CC2(C)C(C)CC(C)(C)CC12 | O=S1(=O)CC2CNC2CN1 | 204.295 | 50.8772 | -0.3255 | 3 | 2 | 29 | 58.2 |
CC1OC2=NSN=C2C11CC1CN | CC1Oc2nsnc2C12CC2CN | false | CCC1CC12C(C)CC1CCCC12 | C1CC12COc1nsnc12 | 197.263 | 48.8384 | 0.5354 | 5 | 1 | 24 | 61.03 |
O=S1(=O)C2CCC1NCCCCC2 | O=S1(=O)C2CCCCCNC1CC2 | false | CC1(C)C2CCCCCCC1CC2 | O=S1(=O)C2CCCCCNC1CC2 | 203.307 | 52.2005 | 1.0533 | 3 | 1 | 30 | 46.17 |
CCNC1CC=C(C)N(C1)C(N)=S | CCNC1CC=C(C)N(C(N)=S)C1 | false | CCCC1CCC(C)C(C(C)C)C1 | C1=CNCCC1 | 199.323 | 59.3301 | 0.8176 | 2 | 2 | 30 | 41.29 |
CC(C=C)C1=C(N=C(N)S1)C(C)=C | C=CC(C)c1sc(N)nc1C(=C)C | false | CCC(C)C1CC(C)CC1C(C)C | c1cscn1 | 194.303 | 59.8464 | 3.0479 | 3 | 1 | 27 | 38.91 |
ClC1=COC(CC2CC3CC2C3)=C1 | Clc1coc(CC2CC3CC2C3)c1 | false | CC1CCC(CC2CC3CC2C3)C1 | c1coc(CC2CC3CC2C3)c1 | 196.677 | 51.743 | 3.5216 | 1 | 0 | 26 | 13.14 |
CC1C2CON=CC1(N)S(=O)(=O)N2 | CC1C2CON=CC1(N)S(=O)(=O)N2 | true | CC1C2CCCCC1(C)C(C)(C)C2 | O=S1(=O)NC2CON=CC1C2 | 205.239 | 46.3699 | -1.4049 | 5 | 2 | 24 | 93.78 |
CON=CC(O)CC1=CSC=C1C | CON=CC(O)Cc1cscc1C | false | CCCCC(C)CC1CCCC1C | c1ccsc1 | 199.275 | 54.2678 | 1.59212 | 4 | 1 | 26 | 41.82 |
NN=C1C2OC=CC2C2=NSN=C12 | NN=C1c2nsnc2C2C=COC12 | false | CCC1C2CCCC2C2CCCC12 | N=C1c2nsnc2C2C=COC12 | 194.219 | 47.3874 | 0.2106 | 6 | 1 | 19 | 73.39 |
CC(O)C12CCC1NC(=S)N(C)O2 | CC(O)C12CCC1NC(=S)N(C)O2 | true | CC1CC2CCC2(C(C)C)CC1C | S=C1NOC2CCC2N1 | 202.279 | 52.0155 | 0.0199 | 3 | 2 | 27 | 44.73 |
CC1C(N)C2ON(C=O)C(=S)NC12 | CC1C(N)C2ON(C=O)C(=S)NC12 | true | CCC1CC2C(C)C(C)C2CC1C | S=C1NOC2CCC2N1 | 201.251 | 49.4371 | -1.0213 | 4 | 2 | 24 | 67.59 |
C1C=C2CC1CON=C1OC=C2S1 | C1=C2CC(C1)CON=C1OC=C2S1 | false | C1CC2CCC(C2)C2CCC(C1)C2 | C1=C2CC(C1)CON=C1OC=C2S1 | 195.243 | 50.953 | 2.2288 | 4 | 0 | 22 | 30.82 |
O=C1C2CC2ON1C1CNS1(=O)=O | O=C1C2CC2ON1C1CNS1(=O)=O | true | CC1C2CC2CC1C1CCC1(C)C | O=C1C2CC2ON1C1CNS1(=O)=O | 204.207 | 40.5365 | -1.5922 | 4 | 1 | 21 | 75.71 |
CC12CNN=CN1C2C1=CC=CS1 | CC12CNN=CN1C2c1cccs1 | false | CC12CCCCC1C2C1CCCC1 | C1=NNCC2C(c3cccs3)N12 | 193.275 | 53.7987 | 1.41 | 4 | 1 | 24 | 27.4 |
NC12C(CCC1O)C2C1=NSN=N1 | NC12C(O)CCC1C2c1nnsn1 | false | CC1CCC2C(C3CCCC3)C12C | C1CC2C(C1)C2c1nnsn1 | 198.251 | 46.0942 | -0.5013 | 6 | 2 | 23 | 84.92 |
CC1=C(C2CN2)S(=O)(=O)C(C=O)=N1 | CC1=C(C2CN2)S(=O)(=O)C(C=O)=N1 | true | CCC1CC(C)C(C2CC2)C1(C)C | O=S1(=O)C=NC=C1C1CN1 | 200.219 | 46.9095 | -0.7845 | 5 | 1 | 21 | 85.51 |
CC1=NN2C(CC=C1)C(=C)NC2=S | C=C1NC(=S)N2N=C(C)C=CCC12 | false | CC1CCCC2C(C)CC(C)C2C1 | C=C1NC(=S)N2N=CC=CCC12 | 193.275 | 57.3667 | 1.3946 | 2 | 1 | 24 | 27.63 |
ClC1=CN=C2OCC3CN3N2C1=O | O=c1c(Cl)cnc2n1N1CC1CO2 | false | CC1CCC2CCC3CC3C2C1C | O=c1ccnc2n1N1CC1CO2 | 199.597 | 45.874 | -0.3907 | 5 | 0 | 19 | 47.13 |
O=C1CC2CN3C=NCC23S1(=O)=O | O=C1CC2CN3C=NCC23S1(=O)=O | true | CC1CC2CC3CCCC32C1(C)C | O=C1CC2CN3C=NCC23S1(=O)=O | 200.219 | 44.8298 | -0.9985 | 5 | 0 | 21 | 66.81 |
NN=C1OCS(=O)(=O)NC(=O)C1=C | C=C1C(=O)NS(=O)(=O)COC1=NN | false | CCC1CCC(C)(C)CC(C)C1C | C=C1C(=N)OCS(=O)(=O)NC1=O | 205.195 | 43.7769 | -1.7515 | 6 | 2 | 20 | 110.85 |
CC1C(O)C2=CSC(CN(C)C)=C12 | CC1c2c(csc2CN(C)C)C1O | false | CC(C)CC1CCC2C(C)C(C)C12 | c1scc2c1CC2 | 197.303 | 55.0848 | 1.9602 | 3 | 1 | 28 | 23.47 |
CCN=C1NC(=C)C(CC)S1(=O)=O | C=C1NC(=NCC)S(=O)(=O)C1CC | false | CCCC1CC(C)C(CC)C1(C)C | C=C1CS(=O)(=O)C(=N)N1 | 202.279 | 53.2505 | 0.6726 | 3 | 1 | 27 | 58.53 |
COCC1N(CC2CC12C)C(N)=S | COCC1N(C(N)=S)CC2CC21C | false | CCCC1C(C(C)C)CC2CC21C | C1NCC2CC12 | 200.307 | 55.3694 | 0.5868 | 2 | 1 | 29 | 38.49 |
CNC(C)(C1CN1)C1=NC(=O)SN1 | CNC(C)(c1nc(=O)s[nH]1)C1CN1 | false | CCC(C)(C1CC1)C1CCC(C)C1 | O=c1nc(CC2CN2)[nH]s1 | 200.267 | 50.9371 | -0.7622 | 5 | 3 | 25 | 79.72 |
CON1C=NC2C3C12COS3(=O)=O | CON1C=NC2C3C21COS3(=O)=O | false | CCC1CCC2C3C(C)(C)CCC123 | O=S1(=O)OCC23NC=NC2C31 | 204.207 | 42.5188 | -1.2587 | 6 | 0 | 21 | 68.2 |
CCC1OC1C1=CC=C(C)S1(=O)=O | CCC1OC1C1=CC=C(C)S1(=O)=O | true | CCC1CC1C1CCC(C)C1(C)C | O=S1(=O)C=CC=C1C1CO1 | 200.259 | 49.7118 | 1.3799 | 3 | 0 | 25 | 46.67 |
CNCS(=O)(=O)CC1CC(C)(C)C1 | CNCS(=O)(=O)CC1CC(C)(C)C1 | true | CCCC(C)(C)CC1CC(C)(C)C1 | C1CCC1 | 205.323 | 54.2185 | 1.0143 | 3 | 1 | 32 | 46.17 |
CC1C2CC2S(=O)(=O)C1C=CC#N | CC1C2CC2S(=O)(=O)C1C=CC#N | true | CCCCC1C(C)C2CC2C1(C)C | O=S1(=O)CCC2CC21 | 197.259 | 48.5198 | 0.88778 | 3 | 0 | 24 | 57.93 |
CN1C2CC(CC1CN)OS2(=O)=O | CN1C(CN)CC2CC1S(=O)(=O)O2 | false | CCC1CC2CC(C1C)C(C)(C)C2 | O=S1(=O)OC2CCNC1C2 | 206.267 | 47.4202 | -0.906 | 5 | 1 | 27 | 72.63 |
OS(=O)(=O)CC1CN(CCO1)N=C | C=NN1CCOC(CS(=O)(=O)O)C1 | false | CCC1CCCC(CC(C)(C)C)C1 | C1COCCN1 | 208.239 | 47.2776 | -0.8094 | 5 | 1 | 25 | 79.2 |
CC1=CCCC(CC=O)N1C(N)=S | CC1=CCCC(CC=O)N1C(N)=S | true | CCCC1CCCC(C)C1C(C)C | C1=CNCCC1 | 198.291 | 56.0844 | 1.1872 | 2 | 1 | 27 | 46.33 |
CN(C)C1C(C=C)C1C1=NC=CS1 | C=CC1C(c2nccs2)C1N(C)C | false | CCC1C(C(C)C)C1C1CCCC1 | c1csc(C2CC2)n1 | 194.303 | 56.017 | 1.9727 | 3 | 0 | 27 | 16.13 |
CC1C2OC=CC(C)(C=C2)S1(=O)=O | CC1C2C=CC(C)(C=CO2)S1(=O)=O | false | CC1C2CCCC(C)(CC2)C1(C)C | O=S1(=O)CC2C=CC1C=CO2 | 200.259 | 49.9398 | 1.0307 | 3 | 0 | 25 | 43.37 |
O=S1(=O)OCC23OCC2C=CCC13 | O=S1(=O)OCC23OCC2C=CCC31 | false | CC1(C)CCC23CCC2CCCC13 | O=S1(=O)OCC23OCC2C=CCC31 | 202.231 | 44.5898 | 0.0601 | 4 | 0 | 23 | 52.6 |
CS(=O)(=O)C1ON2C(=N)CC=C2O1 | CS(=O)(=O)C1OC2=CCC(=N)N2O1 | false | CC1CCC2CC(C(C)(C)C)CC12 | N=C1CC=C2OCON12 | 204.207 | 43.0675 | -0.19923 | 5 | 1 | 21 | 79.69 |
CC1=CSN=C1N1N=CCOC1=O | Cc1csnc1N1N=CCOC1=O | false | CC1CCCCC1C1CCCC1C | O=C1OCC=NN1c1ccsn1 | 197.219 | 49.17 | 1.39392 | 5 | 0 | 20 | 54.79 |
N=C1SC(N2CC2C#C)=C2CCN12 | C#CC1CN1c1sc(=N)n2c1CC2 | false | CCC1CC1C1CC(C)C2CCC21 | N=c1sc(N2CC2)c2n1CC2 | 191.259 | 51.8347 | 0.40697 | 4 | 1 | 22 | 31.79 |
COC1CCC1N1SC(C)=NC1=N | COC1CCC1n1sc(C)nc1=N | false | CCC1CCC1C1CC(C)CC1C | N=c1ncsn1C1CCC1 | 199.279 | 49.7637 | 1.08239 | 5 | 1 | 26 | 50.9 |
CC(C#N)N1C2CCN=C2NC1=S | CC(C#N)N1C(=S)NC2=NCCC21 | false | CCC(C)C1C(C)CC2CCCC21 | S=C1NC2=NCCC2N1 | 194.263 | 53.3547 | 0.25938 | 3 | 1 | 23 | 51.42 |
CCC(C)OC(=N)N1C=NSC1=N | CCC(C)OC(=N)n1cnsc1=N | false | CCC(C)CC(C)C1CCCC1C | N=c1[nH]cns1 | 200.267 | 49.9214 | 1.02204 | 6 | 2 | 25 | 74.75 |
CNC1=C(SC(C)=N1)C(=O)CC=O | CNc1nc(C)sc1C(=O)CC=O | false | CCCC(C)C1CC(C)CC1CC | c1cscn1 | 198.247 | 51.4092 | 1.26492 | 5 | 1 | 23 | 59.06 |
NC1=C(Cl)C(CO)=C(N1)C(=O)C#N | N#CC(=O)c1[nH]c(N)c(Cl)c1CO | false | CCC(C)C1CC(C)C(C)C1CC | c1cc[nH]c1 | 199.597 | 46.0814 | 0.44888 | 4 | 3 | 19 | 102.9 |
O=S1(=O)CCC2=CC3CC12C=CO3 | O=S1(=O)CCC2=CC3CC21C=CO3 | false | CC1(C)CCC2CC3CCCC21C3 | O=S1(=O)CCC2=CC3CC21C=CO3 | 198.243 | 47.8478 | 0.7863 | 3 | 0 | 23 | 43.37 |
NC1CS(=O)(=O)NC(=N)C1=CC#C | C#CC=C1C(=N)NS(=O)(=O)CC1N | false | CCCC1C(C)CC(C)(C)CC1C | C=C1CCS(=O)(=O)NC1=N | 199.235 | 49.5406 | -1.21643 | 4 | 3 | 22 | 96.04 |
CC1NC(=O)C2=CC(Cl)=CN2N=C1 | CC1C=Nn2cc(Cl)cc2C(=O)N1 | false | CC1CCC2CC(C)CC2C(C)C1 | O=C1NCC=Nn2cccc21 | 197.625 | 50.2602 | 1.1073 | 3 | 1 | 21 | 46.39 |
CC=CC1OS(=O)(=O)OC1CC#C | C#CCC1OS(=O)(=O)OC1C=CC | false | CCCC1CC(C)(C)CC1CCC | O=S1(=O)OCCO1 | 202.231 | 46.9298 | 0.6146 | 4 | 0 | 23 | 52.6 |
CNC(=S)N(CC=CCN)CC#C | C#CCN(CC=CCN)C(=S)NC | false | CCCCCC(CCC)C(C)CC | 197.307 | 60.2581 | -0.0592 | 2 | 2 | 28 | 41.29 | |
COS(=O)(=O)N1OC(C)=CC1=NC | CN=c1cc(C)on1S(=O)(=O)OC | false | CCC1CC(C)CC1C(C)(C)CC | N=c1cco[nH]1 | 206.223 | 44.2488 | -0.34068 | 6 | 0 | 23 | 73.8 |
CCC1(C)CC2CS(=O)(=O)CCC12 | CCC1(C)CC2CS(=O)(=O)CCC21 | false | CCC1(C)CC2CC(C)(C)CCC21 | O=S1(=O)CCC2CCC2C1 | 202.319 | 53.2658 | 1.8573 | 2 | 0 | 31 | 34.14 |
CNC(=S)N(C)N=CC(C)NC=O | CNC(=S)N(C)N=CC(C)NC=O | true | CCCC(C)CCC(C)C(C)CC | 202.283 | 56.5744 | -0.4572 | 3 | 2 | 27 | 56.73 | |
CCC(N)C=CCC1=CC(Cl)=CN1 | CCC(N)C=CCc1cc(Cl)c[nH]1 | false | CCC(C)CCCC1CCC(C)C1 | c1cc[nH]c1 | 198.697 | 56.9131 | 2.5041 | 1 | 2 | 28 | 41.81 |
COC1=NC(CC(O)C=C)=C(N)S1 | C=CC(O)Cc1nc(OC)sc1N | false | CCC(C)CC1CC(CC)CC1C | c1cscn1 | 200.263 | 52.9862 | 0.8233 | 5 | 2 | 25 | 68.37 |
CC(CO)C1=C(Cl)C(CC=C)=NN1 | C=CCc1n[nH]c(C(C)CO)c1Cl | false | CCCC1CCC(C(C)CC)C1C | c1cn[nH]c1 | 200.669 | 52.9995 | 1.8874 | 2 | 2 | 26 | 48.91 |
CONS(=O)(=O)C(O)C=CCCN | CONS(=O)(=O)C(O)C=CCCN | true | CCCCCC(C)C(C)(C)CCC | 210.255 | 47.8827 | -1.3094 | 5 | 3 | 27 | 101.65 | |
CC1CN(C(=O)NC(C)=N)C(=S)N1 | CC(=N)NC(=O)N1CC(C)NC1=S | false | CC(C)CC(C)C1CC(C)CC1C | S=C1NCCN1 | 200.267 | 53.8341 | 0.27177 | 3 | 3 | 25 | 68.22 |
CCC1C(O)CN1N=C1NSC=N1 | CCC1C(O)CN1N=c1ncs[nH]1 | false | CCC1C(C)CC1CC1CCCC1 | c1nc(=NN2CCC2)[nH]s1 | 200.267 | 48.8195 | -0.258 | 5 | 2 | 25 | 64.51 |
CC1C(C2=CSC(=N)N12)C(C)(C)C | CC1C(C(C)(C)C)c2csc(=N)n21 | false | CC1CCC2C1C(C)C2C(C)(C)C | N=c1scc2n1CC2 | 196.319 | 55.0707 | 2.73337 | 3 | 1 | 29 | 28.78 |
OS(=O)(=O)CCCC(=C)C#CC#C | C#CC#CC(=C)CCCS(=O)(=O)O | false | CCCCC(C)CCCC(C)(C)C | 198.243 | 51.3986 | 0.8472 | 2 | 1 | 23 | 54.37 | |
COC12CC1NNC(=S)NCC2C | COC12CC1NNC(=S)NCC2C | true | CCC12CC1CCC(C)CCC2C | S=C1NCCC2CC2NN1 | 201.295 | 54.1811 | -0.2377 | 3 | 3 | 28 | 45.32 |
O=CN1C(=O)C2CC2(C#C)S1(=O)=O | C#CC12CC1C(=O)N(C=O)S2(=O)=O | false | CCC1C(C)C2CC2(CC)C1(C)C | O=C1NS(=O)(=O)C2CC12 | 199.187 | 41.5008 | -1.2933 | 4 | 0 | 18 | 71.52 |
CCC(=CC1CC1)C1=CSC(=O)O1 | CCC(=CC1CC1)c1csc(=O)o1 | false | CCC(CC1CC1)C1CCC(C)C1 | O=c1oc(C=CC2CC2)cs1 | 196.271 | 53.847 | 2.9047 | 3 | 0 | 25 | 30.21 |
COS(=O)(=O)C1CCC1(C)CCN | COS(=O)(=O)C1CCC1(C)CCN | true | CCCC1(C)CCC1C(C)(C)CC | C1CCC1 | 207.295 | 50.7292 | 0.4801 | 4 | 1 | 30 | 69.39 |
CC1OCC2(O)CN(O)C(=S)NC12 | CC1OCC2(O)CN(O)C(=S)NC12 | true | CC1CC2C(C)CCC2(C)CC1C | S=C1NCC2COCC2N1 | 204.251 | 48.378 | -0.9159 | 4 | 3 | 25 | 64.96 |
CC1NC1C1=CSC2=C1OC(C)=C2 | Cc1cc2scc(C3NC3C)c2o1 | false | CC1CC2CCC(C3CC3C)C2C1 | c1cc2scc(C3CN3)c2o1 | 193.271 | 54.1667 | 2.83552 | 3 | 1 | 24 | 35.08 |
CCC1CCC(O)CNNS1(=O)=O | CCC1CCC(O)CNNS1(=O)=O | true | CCC1CCC(C)CCCC1(C)C | O=S1(=O)CCCCCNN1 | 208.283 | 49.378 | -0.6563 | 4 | 3 | 29 | 78.43 |
NC1=CN=NC2=C(C(O)=CS2)C1=O | Nc1cnnc2scc(O)c2c1=O | false | CC1CCCC2CCC(C)C2C1C | O=c1ccnnc2sccc12 | 195.203 | 49.7622 | 0.3393 | 6 | 2 | 18 | 89.1 |
O=S1(=O)C2C3C4CC5C1C2CC5N34 | O=S1(=O)C2C3CC4C5C1C2CC3N45 | false | CC1(C)C2C3CC4C5C3CC2C1C45 | O=S1(=O)C2C3CC4C5C1C2CC3N45 | 197.259 | 45.9128 | -0.3732 | 3 | 0 | 24 | 37.15 |
CC1=C(C)C2=C(SN=N2)N1OC=O | Cc1c(C)n(OC=O)c2snnc12 | false | CCCC1C(C)C(C)C2CCCC12 | c1cc2nnsc2[nH]1 | 197.219 | 47.523 | 0.69464 | 6 | 0 | 20 | 57.01 |
CNC12CCNCS(=O)(=O)C1C2C | CNC12CCNCS(=O)(=O)C1C2C | true | CCC12CCCCC(C)(C)C1C2C | O=S1(=O)CNCCC2CC21 | 204.295 | 51.1492 | -0.6715 | 4 | 2 | 29 | 58.2 |
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