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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=C(C=O)C=CC1=CC=C(S1)C=O | C=C(C=O)C=Cc1ccc(C=O)s1 | false | CCC(C)CCC1CCC(CC)C1 | c1ccsc1 | 192.239 | 53.9445 | 2.3289 | 3 | 0 | 21 | 34.14 |
CC=CC1CCONS(=O)(=O)N1C | CC=CC1CCONS(=O)(=O)N1C | true | CCCC1CCCCC(C)(C)C1C | O=S1(=O)NCCCON1 | 206.267 | 48.9895 | 0.0326 | 3 | 1 | 27 | 58.64 |
CC1C2CC(C2)N1N=C1SC=CS1 | CC1C2CC(C2)N1N=c1sccs1 | false | CC1C2CC(C2)C1CC1CCCC1 | c1csc(=NN2CC3CC2C3)s1 | 212.343 | 55.572 | 2.108 | 4 | 0 | 25 | 15.6 |
NCC1=C(N)C(N)=C(OC2CC2)S1 | NCc1sc(OC2CC2)c(N)c1N | false | CCC1CC(CC2CC2)C(C)C1C | c1csc(OC2CC2)c1 | 199.279 | 54.6852 | 0.9124 | 5 | 3 | 26 | 87.29 |
N=CN(C1C=NN=C1)S(=O)(=O)C#C | C#CS(=O)(=O)N(C=N)C1C=NN=C1 | false | CCC(C1CCCC1)C(C)(C)CC | C1=NN=CC1 | 198.207 | 49.1475 | -0.74523 | 5 | 1 | 19 | 85.95 |
CCN(N(C)C=N)C1=CC=C(C)S1 | CCN(c1ccc(C)s1)N(C)C=N | false | CCC(C)C(CC)C1CCC(C)C1 | c1ccsc1 | 197.307 | 58.6227 | 2.33669 | 3 | 1 | 28 | 30.33 |
COC=CC#CCC1=NOC=C1Cl | COC=CC#CCc1nocc1Cl | false | CCCCCCCC1CCCC1C | c1cnoc1 | 197.621 | 49.142 | 2.034 | 3 | 0 | 21 | 35.26 |
CN(O)C(=S)NC=NC1(CN)CC1 | CN(O)C(=S)NC=NC1(CN)CC1 | true | CCC1(CCCC(C)C(C)C)CC1 | C1CC1 | 202.283 | 54.7946 | -0.2985 | 4 | 3 | 27 | 73.88 |
CC1=C(OC2=C(O1)SC=N2)C1CC1 | CC1=C(C2CC2)Oc2ncsc2O1 | false | CC1CC2CCCC2CC1C1CC1 | C1=C(C2CC2)Oc2ncsc2O1 | 195.243 | 48.794 | 2.5558 | 4 | 0 | 22 | 31.35 |
COC=CCNC1=CS(=O)(=O)N=C1 | COC=CCNC1=CS(=O)(=O)N=C1 | true | CCCCCCC1CCC(C)(C)C1 | O=S1(=O)C=CC=N1 | 202.235 | 49.6465 | -0.0083 | 4 | 1 | 23 | 67.76 |
CC12CC1C1OC2C1C1=CC=CS1 | CC12CC1C1OC2C1c1cccs1 | false | CC12CC1C1CC2C1C1CCCC1 | c1csc(C2C3OC2C2CC23)c1 | 192.283 | 51.935 | 2.6389 | 2 | 0 | 25 | 9.23 |
OC1C2=NN=C(C=C)C2=CS1(=O)=O | C=CC1=NN=C2C1=CS(=O)(=O)C2O | false | CCC1CCC2C1CC(C)(C)C2C | O=S1(=O)C=C2C=NN=C2C1 | 198.203 | 48.0766 | -0.3863 | 5 | 1 | 19 | 79.09 |
CCCC1(C#C)C2C=CC1S2(=O)=O | C#CC1(CCC)C2C=CC1S2(=O)=O | false | CCCC1(CC)C2CCC1C2(C)C | O=S1(=O)C2C=CC1C2 | 196.271 | 51.8098 | 1.1415 | 2 | 0 | 25 | 34.14 |
CC(=C)CON1C(=N)COS1(=O)=O | C=C(C)CON1C(=N)COS1(=O)=O | false | CC(C)CCC1C(C)CCC1(C)C | N=C1COS(=O)(=O)N1 | 206.223 | 45.2035 | 0.04837 | 5 | 1 | 23 | 79.69 |
CC1=NC2=C(N=CC1=C)C(O)=CS2 | C=C1C=Nc2c(O)csc2N=C1C | false | CC1CCC2C(C)CCC2CC1C | C=C1C=Nc2ccsc2N=C1 | 192.243 | 56.0448 | 2.8182 | 4 | 1 | 21 | 44.95 |
CC1=C(Cl)C=C(C=C)N1OCC#N | C=Cc1cc(Cl)c(C)n1OCC#N | false | CCCCC1C(CC)CC(C)C1C | c1cc[nH]c1 | 196.637 | 51.33 | 2.0451 | 3 | 0 | 22 | 37.95 |
OC1=C(Cl)C2=C(CC(=O)C(=C)C2)O1 | C=C1Cc2c(oc(O)c2Cl)CC1=O | false | CC1CC2CC(C)C(C)C2CC1C | C=C1Cc2ccoc2CC1=O | 198.605 | 46.9378 | 1.8625 | 3 | 1 | 20 | 50.44 |
N#CC1CC=C(CC2=CSC=N2)C1 | N#CC1CC=C(Cc2cscn2)C1 | false | CCC1CCC(CC2CCCC2)C1 | C1=C(Cc2cscn2)CCC1 | 190.271 | 52.238 | 2.54558 | 3 | 0 | 23 | 36.68 |
OC1CC2(C=CC(O)S2(=O)=O)C1=O | O=C1C(O)CC12C=CC(O)S2(=O)=O | false | CC1CC2(CCC(C)C2(C)C)C1C | O=C1CCC12C=CCS2(=O)=O | 204.203 | 42.4284 | -1.6381 | 5 | 2 | 21 | 91.67 |
COC(NC(C)=C)=NC1=NSN=C1 | C=C(C)NC(=Nc1cnsn1)OC | false | CCC(CC(C)C)CC1CCCC1 | c1cnsn1 | 198.251 | 51.9627 | 1.2952 | 5 | 1 | 23 | 59.4 |
CNC(=S)NC(=O)C1(O)CC(C)C1 | CNC(=S)NC(=O)C1(O)CC(C)C1 | true | CCC(C)CC(C)C1(C)CC(C)C1 | C1CCC1 | 202.279 | 53.1482 | -0.2321 | 3 | 3 | 27 | 61.36 |
CC1=C(CC=O)CNC=CS1(=O)=O | CC1=C(CC=O)CNC=CS1(=O)=O | true | CCCC1CCCCC(C)(C)C1C | O=S1(=O)C=CCNC=C1 | 201.247 | 49.4435 | 0.3386 | 4 | 1 | 24 | 63.24 |
CCC12CN3C(=N)SN=C3C1C2O | CCC12Cn3c(nsc3=N)C1C2O | false | CCC12CC3C(C)CCC3C1C2C | N=c1snc2n1CC1CC21 | 197.263 | 47.4305 | 0.29217 | 5 | 2 | 24 | 61.9 |
CN(C=N)C(=S)NNC(C)(C)C#N | CN(C=N)C(=S)NNC(C)(C)C#N | true | CCC(C)C(C)CCC(C)(C)CC | 199.283 | 55.1081 | 0.20655 | 4 | 3 | 26 | 74.94 | |
CC1CC11CS(=O)(=O)NC1(C)C#C | C#CC1(C)NS(=O)(=O)CC12CC2C | false | CCC1(C)CC(C)(C)CC12CC2C | O=S1(=O)CC2(CC2)CN1 | 199.275 | 50.3745 | 0.3375 | 2 | 1 | 26 | 46.17 |
CC1CCCC(=O)C1NNC(N)=S | CC1CCCC(=O)C1NNC(N)=S | true | CC(C)CCC1C(C)CCCC1C | O=C1CCCCC1 | 201.295 | 54.8668 | 0.0819 | 3 | 3 | 28 | 67.15 |
NC(=S)NC1CC2OCC(C#C)C12 | C#CC1COC2CC(NC(N)=S)C12 | false | CCC1CCC2CC(CC(C)C)C12 | C1CC2CCC2O1 | 196.275 | 53.8791 | -0.1437 | 2 | 2 | 25 | 47.28 |
CC(C)C1=CC2CN2C2=NSC=C12 | CC(C)C1=CC2CN2c2nscc21 | false | CC(C)C1CC2CC2C2CCCC12 | C1=CC2CN2c2nscc21 | 192.287 | 56.063 | 2.3847 | 3 | 0 | 25 | 15.9 |
OCC=C1CCNC(=S)NOC1=O | O=C1ONC(=S)NCCC1=CCO | false | CCCC1CCCC(C)CCC1C | C=C1CCNC(=S)NOC1=O | 202.235 | 49.6142 | -0.7689 | 4 | 3 | 23 | 70.59 |
C=CC1C2CC3=C(C=NS3)C2C1=O | C=CC1C(=O)C2c3cnsc3CC12 | false | CCC1C(C)C2C3CCCC3CC12 | O=C1CC2Cc3sncc3C12 | 191.255 | 50.743 | 1.7839 | 3 | 0 | 22 | 29.96 |
CN1CC1C1C(C)(C)C=CS1(=O)=O | CN1CC1C1C(C)(C)C=CS1(=O)=O | true | CC1CC1C1C(C)(C)CCC1(C)C | O=S1(=O)C=CCC1C1CN1 | 201.291 | 52.0468 | 0.6373 | 3 | 0 | 28 | 37.15 |
CC1N(C)N=C(CN)C2=C1C=NS2 | CC1c2cnsc2C(CN)=NN1C | false | CCC1CC(C)C(C)C2CCCC12 | C1=NNCc2cnsc21 | 196.279 | 53.8834 | 0.8123 | 5 | 1 | 25 | 54.51 |
NS(=O)(=O)C=C1C=COC=C1C=O | NS(=O)(=O)C=C1C=COC=C1C=O | true | CCC1CCCCC1CC(C)(C)C | C=C1C=COC=C1 | 201.203 | 45.5622 | -0.2145 | 4 | 1 | 20 | 86.46 |
CC12CC1NCC(N)CNC(=S)N2 | CC12CC1NCC(N)CNC(=S)N2 | true | CC1CCC(C)CC2(C)CC2CC1 | S=C1NCCCNC2CC2N1 | 200.311 | 56.5245 | -1.088 | 3 | 4 | 29 | 62.11 |
CN(C)C(C)(C)C1(O)CCS1(=O)=O | CN(C)C(C)(C)C1(O)CCS1(=O)=O | true | CC(C)C(C)(C)C1(C)CCC1(C)C | O=S1(=O)CCC1 | 207.295 | 51.1196 | -0.1663 | 4 | 1 | 30 | 57.61 |
COC1CC(C)S(=O)(=O)C2C1N2C | COC1CC(C)S(=O)(=O)C2C1N2C | true | CCC1CC(C)C(C)(C)C2C(C)C12 | O=S1(=O)CCCC2NC21 | 205.279 | 49.1348 | -0.1515 | 4 | 0 | 28 | 46.38 |
CC1OCC=CC(C=C1)S(N)(=O)=O | CC1C=CC(S(N)(=O)=O)C=CCO1 | false | CC1CCCCC(C(C)(C)C)CC1 | C1=CCOCC=CC1 | 203.263 | 50.5892 | 0.1746 | 3 | 1 | 26 | 69.39 |
CCNC(C(C)=O)C1=CNSC1=N | CCNC(C(C)=O)c1c[nH]sc1=N | false | CCCC(C(C)C)C1CCCC1C | N=c1cc[nH]s1 | 199.279 | 51.6231 | 0.79527 | 4 | 3 | 26 | 68.74 |
CC(CN)=CN1SC(C)=C(O)C1=N | CC(=Cn1sc(C)c(O)c1=N)CN | false | CCC(C)CC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 199.279 | 53.5669 | 0.86259 | 5 | 3 | 26 | 75.03 |
C#CCC=CC1=C2ON=NC2=NS1 | C#CCC=Cc1snc2nnoc12 | false | CCCCCC1CCC2CCCC12 | c1snc2nnoc12 | 191.215 | 49.96 | 1.7158 | 5 | 0 | 18 | 51.81 |
CN=C1N(C)S(=O)(=O)C=CC1=CO | CN=C1C(=CO)C=CS(=O)(=O)N1C | false | CCC1CCC(C)(C)C(C)C1CC | C=C1C=CS(=O)(=O)NC1=N | 202.235 | 49.8936 | 0.2455 | 4 | 1 | 23 | 69.97 |
CC#CC1C2OC2CC2=C1N=NS2 | CC#CC1c2nnsc2CC2OC21 | false | CCCC1C2CCCC2CC2CC21 | C1c2nnsc2CC2OC12 | 192.243 | 48.465 | 0.9685 | 4 | 0 | 21 | 38.31 |
OCC1COC2=CC(Cl)=CN2C=C1 | OCC1C=Cn2cc(Cl)cc2OC1 | false | CCC1CCC2CC(C)CC2CC1 | C1=Cn2cccc2OCC1 | 199.637 | 50.8428 | 1.6131 | 3 | 1 | 23 | 34.39 |
CC1=COC2C1=COS(=O)(=O)C2=C | C=C1C2OC=C(C)C2=COS1(=O)=O | false | CC1CCC2C1CCC(C)(C)C2C | C=C1C2OC=CC2=COS1(=O)=O | 200.215 | 45.8578 | 1.0466 | 4 | 0 | 21 | 52.6 |
CC=CC1(C)CC2CC1(C)S2(=O)=O | CC=CC1(C)CC2CC1(C)S2(=O)=O | true | CCCC1(C)CC2CC1(C)C2(C)C | O=S1(=O)C2CCC1C2 | 200.303 | 53.2678 | 1.9183 | 2 | 0 | 29 | 34.14 |
O=CC#CC12CC3=CSN=C3C1N2 | O=CC#CC12Cc3csnc3C1N2 | false | CCCCC12CC3CCCC3C1C2 | c1snc2c1CC1NC21 | 190.227 | 48.2657 | 0.2846 | 4 | 1 | 19 | 51.9 |
O=C1OC2C1C(=NNS2(=O)=O)C#C | C#CC1=NNS(=O)(=O)C2OC(=O)C12 | false | CCC1CCC(C)(C)C2CC(C)C12 | O=C1OC2C1C=NNS2(=O)=O | 200.175 | 41.6935 | -1.5923 | 5 | 1 | 17 | 84.83 |
CCN=C(NO)C1=CNC(O)=C1Cl | CCN=C(NO)c1c[nH]c(O)c1Cl | false | CCCC(CC)C1CCC(C)C1C | c1cc[nH]c1 | 203.629 | 49.4677 | 1.119 | 3 | 4 | 23 | 80.64 |
CCC#CCNNC(=S)NN1CC1 | CCC#CCNNC(=S)NN1CC1 | true | CCCCCCCC(C)CC1CC1 | C1CN1 | 198.295 | 56.5121 | -0.4009 | 3 | 3 | 27 | 39.1 |
NN=C1C=NSN1CC#CC1CC1 | NN=c1cnsn1CC#CC1CC1 | false | CCC1CCCC1CCCC1CC1 | N=c1cnsn1CC#CC1CC1 | 194.263 | 50.3544 | 0.1324 | 5 | 1 | 23 | 56.2 |
C=CC1=C(SN=C1)C(=C)C1CCC1 | C=Cc1cnsc1C(=C)C1CCC1 | false | CCC1CCCC1C(C)C1CCC1 | C=C(c1ccns1)C1CCC1 | 191.299 | 58.58 | 3.5994 | 2 | 0 | 26 | 12.89 |
CC1C23CC(CO2)C(C3)=CS1(=O)=O | CC1C23CC(=CS1(=O)=O)C(CO2)C3 | false | CC1C(C)(C)CC2CC13CCC2C3 | O=S1(=O)C=C2CC3(CC2CO3)C1 | 200.259 | 47.8718 | 0.8662 | 3 | 0 | 25 | 43.37 |
CC1OC2C3C1C2(O)S(=O)(=O)C3=C | C=C1C2C3OC(C)C2C3(O)S1(=O)=O | false | CC1CC2C3C(C)C(C)(C)C2(C)C13 | C=C1C2C3COC2C3S1(=O)=O | 202.231 | 44.3246 | -0.3496 | 4 | 1 | 23 | 63.6 |
O=COC=CC1CS(=O)(=O)C=CN1 | O=COC=CC1CS(=O)(=O)C=CN1 | true | CCCCCC1CCCC(C)(C)C1 | O=S1(=O)C=CNCC1 | 203.219 | 46.1395 | -0.4691 | 5 | 1 | 22 | 72.47 |
CN(C)C1C2CNC(=S)NN(C)C12 | CN(C)C1C2CNC(=S)NN(C)C21 | false | CC1CCC2C(C(C)C)C2C(C)C1 | S=C1NCC2CC2NN1 | 200.311 | 56.2524 | -0.7605 | 3 | 2 | 29 | 30.54 |
OCC=CCC(=O)CC1=CSC=N1 | O=C(CC=CCO)Cc1cscn1 | false | CCCCCC(C)CC1CCCC1 | c1cscn1 | 197.259 | 51.6678 | 1.1933 | 4 | 1 | 24 | 50.19 |
NC(=N)C1=COC2=C(SN=C2)C1O | N=C(N)C1=COc2cnsc2C1O | false | CC(C)C1CCC2CCCC2C1C | C1=COc2cnsc2C1 | 197.219 | 47.6989 | 0.38877 | 5 | 3 | 20 | 92.22 |
NC1=C(Cl)C=C2C=COCC2=C1O | Nc1c(Cl)cc2c(c1O)COC=C2 | false | CC1CC2CCCCC2C(C)C1C | C1=Cc2ccccc2CO1 | 197.621 | 51.3522 | 2.1287 | 3 | 2 | 21 | 55.48 |
CC1NCC2=CSN=C2C1CC#C | C#CCC1c2nscc2CNC1C | false | CCCC1C(C)CCC2CCCC21 | c1snc2c1CNCC2 | 192.287 | 54.6067 | 1.7417 | 3 | 1 | 25 | 24.92 |
CC#CC1(C)OCC1C1=CN=NS1 | CC#CC1(C)OCC1c1cnns1 | false | CCCC1(C)CCC1C1CCCC1 | c1nnsc1C1COC1 | 194.259 | 50.457 | 1.4339 | 4 | 0 | 23 | 35.01 |
NC(=S)N(O)CC(C=C)C(=O)CO | C=CC(CN(O)C(N)=S)C(=O)CO | false | CCC(C)C(CC)CC(C)C(C)C | 204.251 | 51.0577 | -0.7152 | 4 | 3 | 25 | 86.79 | |
CCCC1=C(CC)SN=C1C1CC1 | CCCc1c(C2CC2)nsc1CC | false | CCCC1C(CC)CCC1C1CC1 | c1cc(C2CC2)ns1 | 195.331 | 57.462 | 3.5354 | 2 | 0 | 30 | 12.89 |
COC=C1OCC(O)C(C)S1(=O)=O | COC=C1OCC(O)C(C)S1(=O)=O | true | CCCC1CCC(C)C(C)C1(C)C | C=C1OCCCS1(=O)=O | 208.235 | 45.4326 | -0.3739 | 5 | 1 | 25 | 72.83 |
ClC1=C(NC(=N)N=C1)C1CCCN1 | N=c1ncc(Cl)c(C2CCCN2)[nH]1 | false | CC1CCC(C)C(C2CCCC2)C1 | N=c1nccc(C2CCCN2)[nH]1 | 198.657 | 49.4301 | 0.96707 | 3 | 3 | 24 | 64.56 |
CC1CN(CC(=C)S(=O)(=O)C1)N=C | C=NN1CC(=C)S(=O)(=O)CC(C)C1 | false | CCC1CC(C)CC(C)(C)C(C)C1 | C=C1CNCCCS1(=O)=O | 202.279 | 53.2128 | 0.4822 | 4 | 0 | 27 | 49.74 |
CC1=NC(=O)NC(=N1)S(=O)(=O)C#C | C#CS(=O)(=O)c1nc(C)nc(=O)[nH]1 | false | CCC(C)(C)C1CC(C)CC(C)C1 | O=c1ncnc[nH]1 | 199.191 | 43.4085 | -1.16228 | 5 | 1 | 18 | 92.78 |
N=C1CC2NCC2(N1)C1=NSC=C1 | N=C1CC2NCC2(c2ccsn2)N1 | false | CC1CC2CCC2(C2CCCC2)C1 | N=C1CC2NCC2(c2ccsn2)N1 | 194.263 | 51.0621 | 0.28077 | 4 | 3 | 23 | 60.8 |
CC(N)(CCN)CNC1=NSC=C1 | CC(N)(CCN)CNc1ccsn1 | false | CCCC(C)(C)CCC1CCCC1 | c1cnsc1 | 200.311 | 56.8675 | 0.6212 | 5 | 3 | 29 | 76.96 |
CC1=C2COC3=CCC=C3C2=NS1 | Cc1snc2c1COC1=CCC=C12 | false | CC1CCC2C1CCC1CCCC12 | C1=C2OCc3csnc3C2=CC1 | 191.255 | 52.317 | 2.65272 | 3 | 0 | 22 | 22.12 |
CC1CS(=O)(=O)C2C=CCC=CC12 | CC1CS(=O)(=O)C2C=CCC=CC12 | true | CC1CC(C)(C)C2CCCCCC12 | O=S1(=O)CCC2C=CCC=CC21 | 198.287 | 53.1258 | 1.5518 | 2 | 0 | 27 | 34.14 |
S=C1NOCC2CC22C=CCON12 | S=C1NOCC2CC23C=CCON13 | false | CC1CCCC2CC23CCCCC13 | S=C1NOCC2CC23C=CCON13 | 198.247 | 49.4547 | 0.3682 | 3 | 1 | 23 | 33.73 |
CN(C1CC1CN)C(=S)NCC=C | C=CCNC(=S)N(C)C1CC1CN | false | CCCCC(C)C(C)C1CC1CC | C1CC1 | 199.323 | 59.5101 | 0.3259 | 2 | 2 | 30 | 41.29 |
CC1C=CN(C1=CC#C)S(C)(=O)=O | C#CC=C1C(C)C=CN1S(C)(=O)=O | false | CCCC1C(C)CCC1C(C)(C)C | C=C1CC=CN1 | 197.259 | 51.9028 | 0.9285 | 2 | 0 | 24 | 37.38 |
C=CCC1=C(C#N)N2N=CSC2=N1 | C=CCc1nc2scnn2c1C#N | false | CCCC1CC2CCCC2C1CC | c1cn2ncsc2n1 | 190.231 | 49.48 | 1.39098 | 5 | 0 | 19 | 53.98 |
OCS(=O)(=O)C1CNC(=N)NC=C1 | N=C1NC=CC(S(=O)(=O)CO)CN1 | false | CCC(C)(C)C1CCCC(C)CC1 | N=C1NC=CCCN1 | 205.239 | 47.7987 | -1.63913 | 4 | 4 | 24 | 102.28 |
CC(N)C(CO)CCCS(N)(=O)=O | CC(N)C(CO)CCCS(N)(=O)=O | true | CCC(CCCC(C)(C)C)C(C)C | 210.299 | 51.4334 | -0.9892 | 4 | 3 | 31 | 106.41 | |
NC(=S)NC=CCC=CC#CC#N | N#CC#CC=CCC=CNC(N)=S | false | CCCCCCCCCCC(C)C | 191.259 | 56.2071 | 0.80658 | 2 | 2 | 22 | 61.84 | |
NCC(CO)C1=CN2C=NSC2=N1 | NCC(CO)c1cn2cnsc2n1 | false | CCC(CC)C1CC2CCCC2C1 | c1cn2cnsc2n1 | 198.251 | 49.7452 | -0.1746 | 6 | 2 | 23 | 76.44 |
NCC=C(C=C)C(=NO)S(O)(=O)=O | C=CC(=CCN)C(=NO)S(=O)(=O)O | false | CCCC(CC)C(CC)C(C)(C)C | 206.223 | 48.1045 | -0.267 | 5 | 3 | 23 | 112.98 | |
CC1CS(=O)(=O)CC=C1C=CC#N | CC1CS(=O)(=O)CC=C1C=CC#N | true | CCCCC1CCC(C)(C)CC1C | O=S1(=O)CC=CCC1 | 197.259 | 50.6538 | 1.05708 | 3 | 0 | 24 | 57.93 |
C=CC(=O)NC=CC1=NNC(=O)S1 | C=CC(=O)NC=Cc1n[nH]c(=O)s1 | false | CCC(C)CCCC1CCC(C)C1 | O=c1[nH]ncs1 | 197.219 | 50.1084 | 0.1043 | 4 | 2 | 20 | 74.85 |
O=C1COCC2=C1SN=C2N1CC1 | O=C1COCc2c(N3CC3)nsc21 | false | CC1CCCC2C1CCC2C1CC1 | O=C1COCc2c(N3CC3)nsc21 | 196.231 | 48.3135 | 0.676 | 5 | 0 | 21 | 42.2 |
O=C1CON2C1C1CCN1NC2=S | O=C1CON2C(=S)NN3CCC3C12 | false | CC1CC2CCC2C2C(C)CCC12 | O=C1CON2C(=S)NN3CCC3C12 | 199.235 | 47.4307 | -0.9513 | 4 | 1 | 22 | 44.81 |
CC(C)C1NC2=NN3C=CSC3=C12 | CC(C)C1Nc2nn3ccsc3c21 | false | CC(C)C1CC2CC3CCCC3C21 | c1cn2nc3c(c2s1)CN3 | 193.275 | 54.2707 | 2.5184 | 4 | 1 | 24 | 29.33 |
O=S1(=O)CC2CC=CC3CC1C2N3 | O=S1(=O)CC2CC=CC3CC1C2N3 | true | CC1(C)CC2CCCC3CC2C1C3 | O=S1(=O)CC2CC=CC3CC1C2N3 | 199.275 | 50.1505 | 0.09 | 3 | 1 | 26 | 46.17 |
COC1=C(OS(C)(=O)=O)N(N)C=C1 | COc1ccn(N)c1OS(C)(=O)=O | false | CCC1CCC(C)C1CC(C)(C)C | c1cc[nH]c1 | 206.223 | 46.6062 | -0.4511 | 6 | 1 | 23 | 83.55 |
OS(=O)(=O)CC1CCC2=NN=CN12 | O=S(=O)(O)CC1CCc2nncn21 | false | CC(C)(C)CC1CCC2CCCC21 | c1nnc2n1CCC2 | 203.223 | 43.7956 | -0.3468 | 5 | 1 | 22 | 85.08 |
NN=CN1C=C(SC1=O)C1COC1 | NN=Cn1cc(C2COC2)sc1=O | false | CCCC1CC(C2CCC2)CC1C | O=c1[nH]cc(C2COC2)s1 | 199.235 | 50.2164 | -0.2263 | 6 | 1 | 22 | 69.61 |
NC12CC11C(CC2)N=C2C=NSN12 | NC12CCC3N=C4C=NSN4C31C2 | false | CC12CCC3CC4CCCC4C31C2 | C1=NSN2C1=NC1CCC3CC312 | 194.263 | 52.6454 | 0.3505 | 5 | 1 | 23 | 53.98 |
CC1(CO)C=CC2=C1C=C(CN)S2 | CC1(CO)C=Cc2sc(CN)cc21 | false | CCC1CC2CCC(C)(CC)C2C1 | C1=Cc2sccc2C1 | 195.287 | 55.6822 | 1.4836 | 3 | 2 | 26 | 46.25 |
CCC(C)(N)CS(=O)(=O)NCCN | CCC(C)(N)CS(=O)(=O)NCCN | true | CCCCC(C)(C)CC(C)(C)CC | 209.315 | 53.7273 | -1.0081 | 4 | 3 | 32 | 98.21 | |
CC#CC1=NSC(=N1)C1OC1C#C | C#CC1OC1c1nc(C#CC)ns1 | false | CCCC1CCC(C2CC2CC)C1 | c1nsc(C2CO2)n1 | 190.227 | 48.908 | 0.9826 | 4 | 0 | 19 | 38.31 |
O=C1N=C(OS1(=O)=O)C1NCC=C1 | O=C1N=C(C2C=CCN2)OS1(=O)=O | false | CC1CC(C2CCCC2)CC1(C)C | O=C1N=C(C2C=CCN2)OS1(=O)=O | 202.191 | 43.7665 | -0.6071 | 5 | 1 | 19 | 84.83 |
CC=C(C)C(=C)C1=CC(=O)N(C)S1 | C=C(C(C)=CC)c1cc(=O)n(C)s1 | false | CCC(C)C(C)C1CC(C)C(C)C1 | O=c1ccs[nH]1 | 195.287 | 58.025 | 2.4262 | 3 | 0 | 26 | 22 |
C=CC1=CS(=O)(=O)CNC11CNC1 | C=CC1=CS(=O)(=O)CNC12CNC2 | false | CCC1CC(C)(C)CCC12CCC2 | O=S1(=O)C=CC2(CNC2)NC1 | 200.263 | 50.8032 | -0.6262 | 4 | 2 | 25 | 58.2 |
CC1=CC(C#N)C2OS(=O)(=O)OC12 | CC1=CC(C#N)C2OS(=O)(=O)OC12 | true | CCC1CC(C)C2CC(C)(C)CC12 | O=S1(=O)OC2C=CCC2O1 | 201.203 | 41.5258 | 0.11488 | 5 | 0 | 20 | 76.39 |
CC1COS(=O)(=O)C(=O)CN1N=C | C=NN1CC(=O)S(=O)(=O)OCC1C | false | CCC1CC(C)C(C)(C)CCC1C | O=C1CNCCOS1(=O)=O | 206.223 | 45.5958 | -0.8209 | 6 | 0 | 23 | 76.04 |
CCOC(C(C)N)C1=NSC=C1O | CCOC(c1nscc1O)C(C)N | false | CCCC(C(C)C)C1CCCC1C | c1cnsc1 | 202.279 | 51.7952 | 1.2735 | 5 | 2 | 27 | 68.37 |
CN1C2CC3C4C1S(=O)(=O)CC2N34 | CN1C2CC3C4C1S(=O)(=O)CC2N34 | true | CC1C2CC3C4C2CC(C)(C)C1C34 | O=S1(=O)CC2C3CC4C(C1N3)N24 | 200.263 | 46.9458 | -1.12 | 4 | 0 | 25 | 40.39 |
OC1CN=C2SNC(NCC1=C)=N2 | C=C1CNC2=NC(=NCC1O)SN2 | false | CC1CCC2CCC(CCC1C)C2 | C=C1CCN=C2N=C(NC1)NS2 | 198.251 | 53.6132 | -0.5299 | 6 | 3 | 23 | 69.01 |
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