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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC12OCC1N(CC2=C)S(C)(=O)=O | C=C1CN(S(C)(=O)=O)C2COC12C | false | CC1CC(C(C)(C)C)C2CCC12C | C=C1CNC2COC12 | 203.263 | 48.8348 | -0.0247 | 3 | 0 | 26 | 46.61 |
CNN1C(=C)S(=O)(=O)CC(=C)C1=N | C=C1CS(=O)(=O)C(=C)N(NC)C1=N | false | CCC1C(C)C(C)CC(C)(C)C1C | C=C1CS(=O)(=O)C(=C)NC1=N | 201.251 | 50.6922 | -0.14413 | 4 | 2 | 24 | 73.26 |
CC1OC1CC1=CC2OC2S1(=O)=O | CC1OC1CC1=CC2OC2S1(=O)=O | true | CC1CC1CC1CC2CC2C1(C)C | O=S1(=O)C(CC2CO2)=CC2OC21 | 202.231 | 44.6158 | 0.201 | 4 | 0 | 23 | 59.2 |
CCC12CCCC3C(OS1(=O)=O)C23 | CCC12CCCC3C(OS1(=O)=O)C32 | false | CCC12CCCC3C(CC1(C)C)C32 | O=S1(=O)OC2C3CCCC1C32 | 202.275 | 47.6458 | 1.2937 | 3 | 0 | 27 | 43.37 |
CN=C1N(N=COC1(C)C)C(N)=S | CN=C1N(C(N)=S)N=COC1(C)C | false | CCC1C(C(C)C)CCCC1(C)C | N=C1COC=NN1 | 200.267 | 55.6394 | 0.3124 | 4 | 1 | 25 | 63.21 |
OC1=CC(CC2CN=CNO2)=CS1 | Oc1cc(CC2CN=CNO2)cs1 | false | CC1CCC(CC2CCCCC2)C1 | C1=NCC(Cc2ccsc2)ON1 | 198.247 | 51.0555 | 0.9279 | 5 | 2 | 23 | 53.85 |
CC1(CS(=O)(=O)CN1)C1(O)CC1O | CC1(C2(O)CC2O)CS(=O)(=O)CN1 | false | CC1CC1(C)C1(C)CCC(C)(C)C1 | O=S1(=O)CNC(C2CC2)C1 | 207.251 | 45.7681 | -1.7837 | 5 | 3 | 26 | 86.63 |
OC1=C2OCCNC(=O)CC(S1)=N2 | O=C1Cc2nc(c(O)s2)OCCN1 | false | CC1CCCCC2CC(C1)CC2C | O=C1Cc2nc(cs2)OCCN1 | 200.219 | 45.9875 | -0.1002 | 5 | 2 | 21 | 71.45 |
CCC1CS(=O)(=O)C(CO)C11CN1 | CCC1CS(=O)(=O)C(CO)C12CN2 | false | CCC1CC(C)(C)C(CC)C12CC2 | O=S1(=O)CCC2(CN2)C1 | 205.279 | 49.1753 | -0.8561 | 4 | 2 | 28 | 76.31 |
CC1CC2=C(CC1(O)C#C)SN=N2 | C#CC1(O)Cc2snnc2CC1C | false | CCC1(C)CC2CCCC2CC1C | C1CCc2snnc2C1 | 194.259 | 50.2638 | 0.6371 | 4 | 1 | 23 | 46.01 |
CC12CC1C1=C(Cl)C=CN1N2C=N | CC12CC1c1c(Cl)ccn1N2C=N | false | CCC1C2CCC(C)C2C2CC12C | c1cc2n(c1)NC1CC21 | 195.653 | 52.2057 | 1.94617 | 2 | 1 | 23 | 32.02 |
CS(=O)(=O)C(C=CC=C)N=CNO | C=CC=CC(N=CNO)S(C)(=O)=O | false | CCCCC(CCCC)C(C)(C)C | 204.251 | 51.383 | 0.1064 | 4 | 2 | 25 | 78.76 | |
NN(CC1NC1(CO)C#C)C(N)=S | C#CC1(CO)NC1CN(N)C(N)=S | false | CCC1(CC)CC1CC(C)C(C)C | C1CN1 | 200.267 | 53.2523 | -2.2582 | 4 | 4 | 25 | 97.45 |
CC(=O)C(O)COC1=C(N)SC=N1 | CC(=O)C(O)COc1ncsc1N | false | CC(C)C(C)CCC1CCCC1C | c1cscn1 | 202.235 | 48.7092 | 0.054 | 6 | 2 | 23 | 85.44 |
OCC1=CN(C=N1)N1SC=CC1=N | N=c1ccsn1-n1cnc(CO)c1 | false | CCC1CCC(C2CCCC2C)C1 | N=c1ccsn1-n1ccnc1 | 196.235 | 47.1095 | 0.02927 | 6 | 2 | 21 | 66.83 |
NCCNCC1=CSC2=C1SN=N2 | NCCNCc1csc2nnsc12 | false | CCCCCC1CCC2CCCC12 | c1cc2snnc2s1 | 214.319 | 56.0531 | 0.8011 | 6 | 2 | 23 | 63.83 |
CC(C)C1C(C)NN=CNS1(=O)=O | CC(C)C1C(C)NN=CNS1(=O)=O | true | CC(C)C1C(C)CCCCC1(C)C | O=S1(=O)CCNN=CN1 | 205.283 | 51.7712 | -0.1346 | 4 | 2 | 28 | 70.56 |
C1OCC1C1CON2N=CSC2=N1 | C1=NN2OCC(C3COC3)N=C2S1 | false | C1CC(C2CCC3CCCC3C2)C1 | C1=NN2OCC(C3COC3)N=C2S1 | 199.235 | 49.406 | 0.2947 | 6 | 0 | 22 | 46.42 |
CCC1OS(=O)(=O)C(O)C1(C)C=C | C=CC1(C)C(CC)OS(=O)(=O)C1O | false | CCC1CC(C)(C)C(C)C1(C)CC | O=S1(=O)CCCO1 | 206.263 | 48.3946 | 0.6357 | 4 | 1 | 27 | 63.6 |
OC1CC2(CS(=O)(=O)N2)C(C=C)=C1 | C=CC1=CC(O)CC12CS(=O)(=O)N2 | false | CCC1CC(C)CC12CC(C)(C)C2 | O=S1(=O)CC2(C=CCC2)N1 | 201.247 | 48.5573 | -0.4648 | 3 | 2 | 24 | 66.4 |
CN=C1SN2C(COC=C)CC2=N1 | C=COCC1Cc2nc(=NC)sn21 | false | CCCCC1CC2CC(CC)CC12 | N=c1nc2n(s1)CC2 | 197.263 | 50.481 | 0.7324 | 5 | 0 | 24 | 39.41 |
N=C1SN=CN1CC1COC=CO1 | N=c1sncn1CC1COC=CO1 | false | CC1CCCC1CC1CCCCC1 | N=c1sncn1CC1COC=CO1 | 199.235 | 45.9237 | 0.31067 | 6 | 1 | 22 | 60.13 |
CN(C)N=CCC1CCNS1(=O)=O | CN(C)N=CCC1CCNS1(=O)=O | true | CC(C)CCCC1CCCC1(C)C | O=S1(=O)CCCN1 | 205.283 | 52.1235 | -0.3844 | 4 | 1 | 28 | 61.77 |
NCC12CC1CC(OC2)S(N)(=O)=O | NCC12COC(S(N)(=O)=O)CC1C2 | false | CCC12CCC(C(C)(C)C)CC1C2 | C1CC2CC2CO1 | 206.267 | 47.0586 | -1.0137 | 4 | 2 | 27 | 95.41 |
CC1=NN=C2SN(CCC#C1)C=C2 | CC1=NN=C2C=CN(CCC#C1)S2 | false | CC1CCCCC2CCC(CC1)C2 | C1#CCCN2C=CC(=NN=C1)S2 | 191.259 | 56.374 | 1.6454 | 4 | 0 | 22 | 27.96 |
O=S1(=O)C=CC2N=CNC2C1C#N | N#CC1C2NC=NC2C=CS1(=O)=O | false | CCC1C2CCCC2CCC1(C)C | O=S1(=O)C=CC2N=CNC2C1 | 197.219 | 46.6645 | -0.81062 | 5 | 1 | 20 | 82.32 |
CC1=C(NCCOCC=C)C=CS1 | C=CCOCCNc1ccsc1C | false | CCCCCCCC1CCCC1C | c1ccsc1 | 197.303 | 58.5617 | 2.67102 | 3 | 1 | 28 | 21.26 |
CCCN(CCC1=CC=CS1)C=N | CCCN(C=N)CCc1cccs1 | false | CCCC(CC)CCC1CCCC1 | c1ccsc1 | 196.319 | 58.6707 | 2.60967 | 2 | 1 | 29 | 27.09 |
CCC(C=O)N1C=CC(Cl)=C1OC | CCC(C=O)n1ccc(Cl)c1OC | false | CCC(CC)C1CCC(C)C1CC | c1cc[nH]c1 | 201.653 | 51.386 | 2.3001 | 3 | 0 | 25 | 31.23 |
CN=C1SC=C2OCC(NN12)C#C | C#CC1COc2csc(=NC)n2N1 | false | CCC1CCC2CCC(CC)C2C1 | N=c1scc2n1NCCO2 | 195.247 | 51.2727 | 0.0178 | 5 | 1 | 22 | 38.55 |
CN(C)C1=C(CC=O)C(N)=C(O)S1 | CN(C)c1sc(O)c(N)c1CC=O | false | CCCC1C(C)C(C)CC1C(C)C | c1ccsc1 | 200.263 | 54.4912 | 0.8433 | 5 | 2 | 25 | 66.56 |
CC1(O)CC=CC2=C(C1)NSC2=N | CC1(O)CC=Cc2c([nH]sc2=N)C1 | false | CC1CCC2CC(C)(C)CCCC12 | N=c1s[nH]c2c1C=CCCC2 | 196.275 | 52.5032 | 1.26607 | 3 | 3 | 25 | 59.87 |
CC=C(C)NC(=S)N1CC1(C)CN | CC=C(C)NC(=S)N1CC1(C)CN | true | CCC(C)CC(C)C1CC1(C)CC | C1CN1 | 199.323 | 59.3301 | 0.8176 | 2 | 2 | 30 | 41.06 |
N=C(NC=O)C1=C(CC=O)N=CS1 | N=C(NC=O)c1scnc1CC=O | false | CCCC(C)C1CCCC1CCC | c1cscn1 | 197.219 | 47.9104 | -0.04413 | 5 | 2 | 20 | 82.91 |
CC1(C)NNC(=N)C1(C)S(C)(=O)=O | CC1(C)NNC(=N)C1(C)S(C)(=O)=O | true | CC1CCC(C)(C)C1(C)C(C)(C)C | N=C1CCNN1 | 205.283 | 51.3259 | -0.34663 | 4 | 3 | 28 | 82.05 |
ClC1=C2CC34OCC(CC(N2)=C13)O4 | Clc1c2[nH]c3c1C1(C2)OCC(C3)O1 | false | CC1C2CC3CC4CCC(C4)(C2)C31 | c1c2[nH]c3c1C1(C2)OCC(C3)O1 | 197.621 | 45.7137 | 1.3485 | 2 | 1 | 21 | 34.25 |
CC1C2ON=CC1C2C1=NC=NS1 | CC1C2C=NOC1C2c1ncns1 | false | CC1C2CCCC1C2C1CCCC1 | C1=NOC2CC1C2c1ncns1 | 195.247 | 48.669 | 1.2722 | 5 | 0 | 22 | 47.37 |
CC1=C(C=NO)C=CNC(=S)NC1 | CC1=C(C=NO)C=CNC(=S)NC1 | true | CCCC1CCCC(C)CCC1C | S=C1NC=CC=CCN1 | 197.263 | 55.8549 | 0.7543 | 3 | 3 | 24 | 56.65 |
CC1(O)C=NOC1(CN)S(N)(=O)=O | CC1(O)C=NOC1(CN)S(N)(=O)=O | true | CCC1(C(C)(C)C)CCCC1(C)C | C1=NOCC1 | 209.227 | 45.0934 | -2.3031 | 6 | 3 | 24 | 128 |
CCN1C(=C)C(=NO)N(C=C)C1=S | C=CN1C(=S)N(CC)C(=C)C1=NO | false | CCC1C(C)C(CC)C(CC)C1C | C=C1NC(=S)NC1=N | 197.263 | 55.3755 | 1.3537 | 3 | 1 | 24 | 39.07 |
CC(C)(C=C)C1=C(OC=C1Cl)C=O | C=CC(C)(C)c1c(Cl)coc1C=O | false | CCC1CCC(C)C1C(C)(C)CC | c1ccoc1 | 198.649 | 52.3285 | 3.2091 | 2 | 0 | 24 | 30.21 |
CN1C=C(C)C2C(O)C2CS1(=O)=O | CC1=CN(C)S(=O)(=O)CC2C(O)C12 | false | CC1CC(C)C(C)(C)CC2C(C)C12 | O=S1(=O)CC2CC2C=CN1 | 203.263 | 48.2936 | -0.2277 | 3 | 1 | 26 | 57.61 |
CC1ON2C(=S)NNC3CC23C1C | CC1ON2C(=S)NNC3CC32C1C | false | CC1CC2C(C)CCC3CC32C1C | S=C1NNC2CC23CCON13 | 199.279 | 51.5554 | 0.162 | 3 | 2 | 26 | 36.53 |
CCS(=O)(=O)C1=C(N)OC2C(C)C12 | CCS(=O)(=O)C1=C(N)OC2C(C)C12 | true | CCC(C)(C)C1C(C)CC2C(C)C21 | C1=CC2CC2O1 | 203.263 | 48.2012 | 0.2136 | 4 | 1 | 26 | 69.39 |
CC1=NN2C3COC=CC23S1(=O)=O | CC1=NN2C3COC=CC32S1(=O)=O | false | CC1CC2C3CCCCC32C1(C)C | O=S1(=O)C=NN2C3COC=CC321 | 200.219 | 45.4788 | -0.3274 | 5 | 0 | 21 | 58.74 |
CC(CNC1=C(C=CS1)C#C)=NN | C#Cc1ccsc1NCC(C)=NN | false | CCC(C)CCC1CCCC1CC | c1ccsc1 | 193.275 | 58.0401 | 1.4759 | 4 | 2 | 24 | 50.41 |
O=C1CC=CC2CC1OS(=O)(=O)N2 | O=C1CC=CC2CC1OS(=O)(=O)N2 | true | CC1CCCC2CC1CC(C)(C)C2 | O=C1CC=CC2CC1OS(=O)(=O)N2 | 203.219 | 44.0975 | -0.4927 | 4 | 1 | 22 | 72.47 |
CC(O)(CO)C(=O)S(=O)(=O)CC=C | C=CCS(=O)(=O)C(=O)C(C)(O)CO | false | CCCC(C)(C)C(C)C(C)(C)CC | 208.235 | 46.7004 | -1.1429 | 5 | 2 | 25 | 91.67 | |
CCCN=C1SC=C2N1NSC2=O | CCCN=c1scc2c(=O)s[nH]n12 | false | CCCCC1CCC2C(C)CCC12 | N=c1scc2c(=O)s[nH]n12 | 215.303 | 54.4927 | 1.0613 | 5 | 1 | 22 | 49.63 |
C1C=C2OC3=NC(OCC1=C2)=NS3 | C1=C2CC=C1Oc1nc(ns1)OC2 | false | C1CC2CCC(C2)CC2CCC1C2 | C1=C2CC=C1Oc1nc(ns1)OC2 | 194.215 | 46.815 | 1.5233 | 5 | 0 | 19 | 44.24 |
NC1CC2CC(C2)OC1S(N)(=O)=O | NC1CC2CC(C2)OC1S(N)(=O)=O | true | CC1CC2CC(C2)CC1C(C)(C)C | C1COC2CC(C1)C2 | 206.267 | 47.0846 | -0.8728 | 4 | 2 | 27 | 95.41 |
CC1=C(C2CN2)C(OC(N)=O)=CS1 | Cc1scc(OC(N)=O)c1C1CN1 | false | CC(C)CC1CCC(C)C1C1CC1 | c1cc(C2CN2)cs1 | 198.247 | 50.0111 | 1.15832 | 4 | 2 | 23 | 74.26 |
NC1CCOC=CC2=NC(N)=C1S2 | Nc1nc2sc1C(N)CCOC=C2 | false | CC1CCCCCC2CC(C)C1C2 | C1=Cc2ncc(s2)CCCO1 | 197.263 | 53.0578 | 1.1161 | 5 | 2 | 24 | 74.16 |
CC(CN)N(C=CC=C)S(N)(=O)=O | C=CC=CN(C(C)CN)S(N)(=O)=O | false | CCCCC(C(C)CC)C(C)(C)C | 205.283 | 52.7996 | -0.4612 | 3 | 2 | 28 | 89.42 | |
C(ON=C1C=CN=C1)C1=NC=CS1 | C1=CC(=NOCc2nccs2)C=N1 | false | C1CCC(CCCC2CCCC2)C1 | C1=CC(=NOCc2nccs2)C=N1 | 193.231 | 51.97 | 1.6138 | 5 | 0 | 20 | 46.84 |
O=CC1=CC2=C(S1)SC(=C2)N1CC1 | O=Cc1cc2cc(N3CC3)sc2s1 | false | CCC1CC2CC(C3CC3)CC2C1 | c1cc2cc(N3CC3)sc2s1 | 209.295 | 57.3025 | 2.5953 | 4 | 0 | 20 | 20.08 |
CC(=C)N1C2=CSC=C2COC1=O | C=C(C)N1C(=O)OCc2cscc21 | false | CC(C)C1C(C)CCC2CCCC21 | O=C1Nc2cscc2CO1 | 195.243 | 51.797 | 2.7383 | 3 | 0 | 22 | 29.54 |
O=C1C=C(OC2CC12)S(=O)(=O)C#C | C#CS(=O)(=O)C1=CC(=O)C2CC2O1 | false | CCC(C)(C)C1CC(C)C2CC2C1 | O=C1C=COC2CC12 | 198.199 | 43.8228 | -0.1789 | 4 | 0 | 19 | 60.44 |
CC12OC3(CNC1C3)S(=O)(=O)C2=O | CC12OC3(CNC1C3)S(=O)(=O)C2=O | true | CC1C2(C)CC3(CCC2C3)C1(C)C | O=C1C2OC3(CNC2C3)S1(=O)=O | 203.219 | 42.5555 | -1.2115 | 5 | 1 | 22 | 72.47 |
CC=CC(=O)N(N)C(C)S(O)(=O)=O | CC=CC(=O)N(N)C(C)S(=O)(=O)O | false | CCCC(C)C(C)C(C)C(C)(C)C | 208.239 | 46.858 | -0.5014 | 4 | 2 | 25 | 100.7 | |
CC1=C(NC2=NNC=C2)SC=C1Cl | Cc1c(Cl)csc1Nc1cc[nH]n1 | false | CC1CCC(CC2CCCC2)C1C | c1csc(Nc2cc[nH]n2)c1 | 213.693 | 55.9364 | 3.17662 | 3 | 2 | 21 | 40.71 |
O=S1(=O)C2CC1C1OCC3C1N3C2 | O=S1(=O)C2CC1C1OCC3C1N3C2 | true | CC1(C)C2CC3C4CCC(C43)C1C2 | O=S1(=O)C2CC1C1OCC3C1N3C2 | 201.247 | 45.1348 | -0.9927 | 4 | 0 | 24 | 46.38 |
CC(C)C12OC(C=C1)C2S(O)(=O)=O | CC(C)C12C=CC(O1)C2S(=O)(=O)O | false | CC(C)C12CCC(C1)C2C(C)(C)C | C1=CC2CC1O2 | 204.247 | 46.9186 | 0.6062 | 3 | 1 | 25 | 63.6 |
CCC(C=C)=C1CS(=O)(=O)C2NC12 | C=CC(CC)=C1CS(=O)(=O)C2NC12 | false | CCC(CC)C1CC(C)(C)C2CC12 | C=C1CS(=O)(=O)C2NC12 | 199.275 | 52.0125 | 0.6053 | 3 | 1 | 26 | 56.08 |
NCCC1=C(CCC=C)SC=C1Cl | C=CCCc1scc(Cl)c1CCN | false | CCCCC1CCC(C)C1CCC | c1ccsc1 | 215.749 | 60.6054 | 3.0213 | 2 | 1 | 27 | 26.02 |
NCC(NC=O)=CC1=C(Cl)C=NS1 | NCC(=Cc1sncc1Cl)NC=O | false | CCCC(CC)CC1CCCC1C | c1cnsc1 | 217.681 | 53.3551 | 0.8421 | 4 | 2 | 21 | 68.01 |
CN1CC11C2CCN2C(=S)NC1=N | CN1CC12C(=N)NC(=S)N1CCC12 | false | CC1CC(C)C2(CC2C)C2CCC12 | N=C1NC(=S)N2CCC2C12CN2 | 196.279 | 53.9324 | -0.38973 | 3 | 2 | 25 | 42.13 |
CCC1N2CC(=O)C2C2=C1N=NS2 | CCC1c2nnsc2C2C(=O)CN12 | false | CCC1C2CCCC2C2C(C)CC12 | O=C1CN2Cc3nnsc3C12 | 195.247 | 47.395 | 0.9286 | 5 | 0 | 22 | 46.09 |
CC1=NC2=C(N1)C(C1CN1)=C(O)S2 | Cc1nc2sc(O)c(C3CN3)c2[nH]1 | false | CC1CC2CC(C)C(C3CC3)C2C1 | c1nc2scc(C3CN3)c2[nH]1 | 195.247 | 51.1162 | 1.28272 | 4 | 3 | 22 | 70.85 |
CC1C=CCS(=O)(=O)N1OCCO | CC1C=CCS(=O)(=O)N1OCCO | true | CCCCC1C(C)CCCC1(C)C | O=S1(=O)CC=CCN1 | 207.251 | 47.2656 | -0.4996 | 4 | 1 | 26 | 66.84 |
OC1=C2SC(C3NCC23C=O)=C1Cl | O=CC12CNC1c1sc2c(O)c1Cl | false | CCC12CCC1C1CC2C(C)C1C | c1cc2sc1C1CNC21 | 215.661 | 49.4795 | 1.2017 | 4 | 2 | 19 | 49.33 |
NCC12CNC1(CO)CS(=O)(=O)N2 | NCC12CNC1(CO)CS(=O)(=O)N2 | true | CCC12CCC1(CC)CC(C)(C)C2 | O=S1(=O)CC2NCC2N1 | 207.255 | 46.5274 | -3.0488 | 5 | 4 | 26 | 104.45 |
CC1(C)NC2CCC1S(=O)(=O)C=C2 | CC1(C)NC2C=CS(=O)(=O)C1CC2 | false | CC1(C)CCC2CCC1C(C)(C)C2 | O=S1(=O)C=CC2CCC1CN2 | 201.291 | 52.0845 | 0.8277 | 3 | 1 | 28 | 46.17 |
N=C1ON2C(CC3CC3)=NSC2=N1 | N=c1nc2snc(CC3CC3)n2o1 | false | CC1CC2CCC(CC3CC3)C2C1 | N=c1nc2snc(CC3CC3)n2o1 | 196.235 | 45.4127 | 0.81577 | 6 | 1 | 21 | 67.18 |
CC1NCC2CN(N)S(=O)(=O)C12C | CC1NCC2CN(N)S(=O)(=O)C21C | false | CC1CC2CCC(C)C2(C)C1(C)C | O=S1(=O)NCC2CNCC21 | 205.283 | 49.1729 | -1.1279 | 4 | 2 | 28 | 75.43 |
CC1=CC=COC1=CC1=NSN=N1 | CC1=CC=COC1=Cc1nnsn1 | false | CC1CCCCC1CC1CCCC1 | C1=COC(=Cc2nnsn2)C=C1 | 193.231 | 49.663 | 1.7642 | 5 | 0 | 20 | 47.9 |
CC1=C(CNC(N)=S)COCC1=C | C=C1COCC(CNC(N)=S)=C1C | false | CC(C)CCC1CCCC(C)C1C | C=C1C=CCOC1 | 198.291 | 57.4471 | 0.7225 | 2 | 2 | 27 | 47.28 |
CC12NCC(OS1(=O)=O)C2CC=O | CC12NCC(OS1(=O)=O)C2CC=O | true | CCCC1C2CCC1(C)C(C)(C)C2 | O=S1(=O)OC2CNC1C2 | 205.235 | 44.3715 | -0.7604 | 5 | 1 | 24 | 72.47 |
OCC(=C)S(=O)(=O)C1COC(=O)C1 | C=C(CO)S(=O)(=O)C1COC(=O)C1 | false | CCC(C)C(C)(C)C1CCC(C)C1 | O=C1CCCO1 | 206.219 | 44.5096 | -0.7773 | 5 | 1 | 23 | 80.67 |
NS(=O)(=O)N1CC2=NOC=C2C1=C | C=C1c2conc2CN1S(N)(=O)=O | false | CC1C2CCCC2CC1C(C)(C)C | C=C1NCc2nocc21 | 201.207 | 44.1872 | -0.3356 | 4 | 1 | 20 | 89.43 |
CNN=CNC(=C)C1=COC=C1Cl | C=C(NC=NNC)c1cocc1Cl | false | CCCCCC(C)C1CCCC1C | c1ccoc1 | 199.641 | 53.4394 | 1.656 | 3 | 2 | 23 | 49.56 |
CCS(=O)(=O)NC1C(O)C1C#CC | CC#CC1C(O)C1NS(=O)(=O)CC | false | CCCC1C(C)C1CC(C)(C)CC | C1CC1 | 203.263 | 49.3313 | -0.6917 | 3 | 2 | 26 | 66.4 |
OC1(CNC1)C1=C(OC=C)SN=C1 | C=COc1sncc1C1(O)CNC1 | false | CCCC1CCCC1C1(C)CCC1 | c1nscc1C1CNC1 | 198.247 | 49.7055 | 0.4562 | 5 | 2 | 23 | 54.38 |
OC1=CN(C2COC2)C2=C1N=NS2 | Oc1cn(C2COC2)c2snnc12 | false | CC1CC(C2CCC2)C2CCCC12 | c1cn(C2COC2)c2snnc12 | 197.219 | 46.9258 | 0.7697 | 6 | 1 | 20 | 60.17 |
CN(CCO)S(=O)(=O)C(CO)C#C | C#CC(CO)S(=O)(=O)N(C)CCO | false | CCCC(C)C(C)(C)C(CC)CC | 207.251 | 48.3424 | -1.7656 | 4 | 2 | 26 | 77.84 | |
NC(=S)NCC(C=C)C1CC(=O)O1 | C=CC(CNC(N)=S)C1CC(=O)O1 | false | CCC(CCC(C)C)C1CC(C)C1 | O=C1CCO1 | 200.263 | 52.9721 | -0.0627 | 3 | 2 | 25 | 64.35 |
OC1=C2C3CN3S(=O)(=O)NC2=CS1 | O=S1(=O)Nc2csc(O)c2C2CN21 | false | CC1CCC2CC(C)(C)C3CC3C12 | O=S1(=O)Nc2cscc2C2CN21 | 218.259 | 47.9733 | 0.4807 | 4 | 2 | 19 | 69.41 |
C=C1NS(=O)(=O)C23CN2N=CC3O1 | C=C1NS(=O)(=O)C23CN2N=CC3O1 | true | CC1CC2CCC3CC23C(C)(C)C1 | C=C1NS(=O)(=O)C23CN2N=CC3O1 | 201.207 | 43.9975 | -1.2129 | 5 | 1 | 20 | 70.77 |
CC1(C)CC2(CO1)CNC(=S)NO2 | CC1(C)CC2(CNC(=S)NO2)CO1 | false | CC1CCC2(CC1)CCC(C)(C)C2 | S=C1NCC2(CCOC2)ON1 | 202.279 | 52.2004 | 0.3334 | 3 | 2 | 27 | 42.52 |
COC1=C2C(NNC(=S)N2N)C=C1 | COC1=C2C(C=C1)NNC(=S)N2N | false | CCC1CCC2CCC(C)C(C)C12 | S=C1NNC2C=CC=C2N1 | 198.251 | 51.8588 | -0.6488 | 4 | 3 | 23 | 62.55 |
CC(C#C)=C(CN)C1=C(N)C=NS1 | C#CC(C)=C(CN)c1sncc1N | false | CCC(C)C(CC)C1CCCC1C | c1cnsc1 | 193.275 | 57.0078 | 1.0907 | 4 | 2 | 24 | 64.93 |
CN(C=NC1(C)CCC1)S(N)(=O)=O | CN(C=NC1(C)CCC1)S(N)(=O)=O | true | CC(CCC1(C)CCC1)C(C)(C)C | C1CCC1 | 205.283 | 51.6182 | 0.0926 | 3 | 1 | 28 | 75.76 |
CCS(=O)(=O)C(OC(N)=O)C(C)=C | C=C(C)C(OC(N)=O)S(=O)(=O)CC | false | CCC(C)(C)C(CC(C)C)C(C)C | 207.251 | 48.7312 | 0.4186 | 4 | 1 | 26 | 86.46 | |
NC1=C(C=C(S1)C1CN1C=O)C#N | N#Cc1cc(C2CN2C=O)sc1N | false | CCC1CC(C2CC2CC)CC1C | c1csc(C2CN2)c1 | 193.231 | 48.9574 | 0.71508 | 4 | 1 | 20 | 69.89 |
CCN(CCN)C1=C(Cl)C(N)=CO1 | CCN(CCN)c1occ(N)c1Cl | false | CCCC(CC)C1CCC(C)C1C | c1ccoc1 | 203.673 | 55.0718 | 1.3002 | 4 | 2 | 27 | 68.42 |
CC1CCCN(O1)C(=N)NC(N)=S | CC1CCCN(C(=N)NC(N)=S)O1 | false | CC(C)CC(C)C1CCCC(C)C1 | C1CCONC1 | 202.283 | 54.1348 | 0.17027 | 3 | 3 | 27 | 74.37 |
CCOC1=NN(C)C(C1)S(C)(=O)=O | CCOC1=NN(C)C(S(C)(=O)=O)C1 | false | CCCC1CC(C)C(C(C)(C)C)C1 | C1=NNCC1 | 206.267 | 50.0728 | 0.0426 | 5 | 0 | 27 | 58.97 |
CC#CC1NC2=C(N)SC(C=C)=C12 | C=Cc1sc(N)c2c1C(C#CC)N2 | false | CCCC1CC2C(C)CC(CC)C12 | c1scc2c1CN2 | 190.271 | 58.6361 | 2.4632 | 3 | 2 | 23 | 38.05 |
CCC1OC(C1CC#C)S(C)(=O)=O | C#CCC1C(CC)OC1S(C)(=O)=O | false | CCCC1C(CC)CC1C(C)(C)C | C1COC1 | 202.275 | 50.7358 | 0.8054 | 3 | 0 | 27 | 43.37 |
O=S1(=O)NOC2CN3CCC3C2=C1 | O=S1(=O)C=C2C(CN3CCC23)ON1 | false | CC1(C)CCC2CC3CCC3C2C1 | O=S1(=O)C=C2C(CN3CCC23)ON1 | 202.235 | 44.9895 | -0.8086 | 4 | 1 | 23 | 58.64 |
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