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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1CC2C1C(=O)C1=C2SC=C1O | CN1CC2c3scc(O)c3C(=O)C21 | false | CC1CCC2C3CC(C)C3C(C)C12 | O=C1c2ccsc2C2CNC12 | 195.243 | 49.4733 | 1.0476 | 4 | 1 | 22 | 40.54 |
OC1C2(O)C(CCC2C=O)S1(=O)=O | O=CC1CCC2C1(O)C(O)S2(=O)=O | false | CCC1CCC2C(C)(C)C(C)C12C | O=S1(=O)CC2CCCC21 | 206.219 | 42.4524 | -1.5582 | 5 | 2 | 23 | 91.67 |
C=C1CC2OC3C1C2C1=C3SN=N1 | C=C1CC2OC3c4snnc4C2C13 | false | CC1CC2CC3C4CCCC4C2C13 | C=C1CC2OC3c4snnc4C2C13 | 192.243 | 47.511 | 1.6513 | 4 | 0 | 21 | 35.01 |
CC=C1OC(=NN)C(=O)NS1(=O)=O | CC=C1OC(=NN)C(=O)NS1(=O)=O | true | CCC1CC(CC)C(C)(C)CC1C | C=C1OC(=N)C(=O)NS1(=O)=O | 205.195 | 43.5269 | -1.4039 | 6 | 2 | 20 | 110.85 |
NCC1=C(C=C)C=CC(Cl)=C1C=C | C=Cc1ccc(Cl)c(C=C)c1CN | false | CCC1CCC(C)C(CC)C1CC | c1ccccc1 | 193.677 | 59.5254 | 3.0847 | 1 | 1 | 25 | 26.02 |
CCC(CCCN(C)C(N)=S)C=C | C=CC(CC)CCCN(C)C(N)=S | false | CCC(CC)CCCC(C)C(C)C | 200.351 | 62.6274 | 2.1542 | 1 | 1 | 33 | 29.26 | |
NC(CO)CN1C(=S)NC(=C)C1=O | C=C1NC(=S)N(CC(N)CO)C1=O | false | CCC(C)CC1C(C)CC(C)C1C | C=C1NC(=S)NC1=O | 201.251 | 51.6479 | -1.4636 | 4 | 3 | 24 | 78.59 |
COC1(CONS1(=O)=O)C(=C)CN | C=C(CN)C1(OC)CONS1(=O)=O | false | CCC(C)C1(CC)CCCC1(C)C | O=S1(=O)CCON1 | 208.239 | 45.9419 | -1.2914 | 5 | 2 | 25 | 90.65 |
CNNC(C=C)=C1OS(=O)(=O)C=C1 | C=CC(NNC)=C1C=CS(=O)(=O)O1 | false | CCCC(CC)C1CCC(C)(C)C1 | C=C1C=CS(=O)(=O)O1 | 202.235 | 48.5632 | -0.0183 | 5 | 2 | 23 | 67.43 |
OC(C#C)C(=O)S(=O)(=O)NN1CC1 | C#CC(O)C(=O)S(=O)(=O)NN1CC1 | false | CCC(C)C(C)C(C)(C)CC1CC1 | C1CN1 | 204.207 | 43.4753 | -2.3429 | 5 | 2 | 21 | 86.48 |
OS(=O)(=O)C1C2CN1C1CCC2C1 | O=S(=O)(O)C1C2CN1C1CCC2C1 | false | CC(C)(C)C1C2CC1C1CCC2C1 | C1CC2CC1C1CN2C1 | 203.263 | 46.6616 | 0.3144 | 3 | 1 | 26 | 57.61 |
NC12COC(C1)C(OS2(=O)=O)C#C | C#CC1OS(=O)(=O)C2(N)COC1C2 | false | CCC1CC(C)(C)C2(C)CCC1C2 | O=S1(=O)OCC2CC1CO2 | 203.219 | 43.9012 | -1.2079 | 5 | 1 | 22 | 78.62 |
CC(C)=C(CN)C#CC1=CN=NS1 | CC(C)=C(C#Cc1cnns1)CN | false | CCC(CCC1CCCC1)C(C)C | c1csnn1 | 193.275 | 54.2154 | 1.1847 | 4 | 1 | 24 | 51.8 |
CC(C)C1=CC2=C(S1)C(N)C=CC2 | CC(C)c1cc2c(s1)C(N)C=CC2 | false | CC(C)C1CC2CCCC(C)C2C1 | C1=CCc2sccc2C1 | 193.315 | 58.1804 | 2.9836 | 2 | 1 | 28 | 26.02 |
CC1=C(OC2COC2)OC(S1)=NN | Cc1sc(=NN)oc1OC1COC1 | false | CCC1CC(C)C(CC2CCC2)C1 | N=c1oc(OC2COC2)cs1 | 202.235 | 46.3074 | 0.20152 | 6 | 1 | 23 | 69.98 |
CC1CC1C(=C(C)O)C1=CSC=C1 | CC(O)=C(c1ccsc1)C1CC1C | false | CC(C)C(C1CCCC1)C1CC1C | C=C(c1ccsc1)C1CC1 | 194.299 | 56.8128 | 3.6931 | 2 | 1 | 27 | 20.23 |
CC(=O)C1(C)CN2C(=N)SC=C2C1 | CC(=O)C1(C)Cc2csc(=N)n2C1 | false | CC1CCC2CC(C)(C(C)C)CC12 | N=c1scc2n1CCC2 | 196.275 | 50.6557 | 1.18047 | 4 | 1 | 25 | 45.85 |
CN1C=NC2=COC(C)=C2NC1=S | Cc1occ2c1NC(=S)N(C)C=N2 | false | CC1CCC2CCC(C)C2CC1C | S=C1NC=Nc2cocc2N1 | 195.247 | 55.5807 | 1.89002 | 3 | 1 | 22 | 40.77 |
C=C(CC1=NOS(=O)(=O)NC1)C#C | C#CC(=C)CC1=NOS(=O)(=O)NC1 | false | CCC(C)CC1CCC(C)(C)CC1 | O=S1(=O)NCC=NO1 | 200.219 | 48.0325 | -0.2135 | 4 | 1 | 21 | 67.76 |
OC1CNC2=C3SN=CN3C=C2C1 | OC1CNc2c(cn3cnsc23)C1 | false | CC1CCC2C(C1)CC1CCCC12 | c1nsc2c3c(cn12)CCCN3 | 195.247 | 51.2695 | 0.7247 | 5 | 2 | 22 | 49.56 |
NC1CNC2CC3=NSC=C3CC12 | NC1CNC2Cc3nscc3CC12 | false | CC1CCC2CC3CCCC3CC12 | c1snc2c1CC1CCNC1C2 | 195.291 | 52.7781 | 0.157 | 4 | 2 | 26 | 50.94 |
C=NN=C(C#N)S(=O)(=O)C=CC#N | C=NN=C(C#N)S(=O)(=O)C=CC#N | true | CCCCC(C)(C)C(CC)CCC | 196.191 | 46.2698 | -0.02384 | 6 | 0 | 17 | 106.44 | |
CN1CC2=C(O)SC=C2N(C)C1=N | CN1Cc2c(csc2O)N(C)C1=N | false | CC1CC2C(C)CCC2C(C)C1C | N=C1NCc2cscc2N1 | 197.263 | 53.5805 | 1.27007 | 3 | 2 | 24 | 50.56 |
CNCC1=C(C)SC2=C1NCCC2 | CNCc1c(C)sc2c1NCCC2 | false | CCCC1C(C)CC2CCCCC21 | c1cc2c(s1)CCCN2 | 196.319 | 58.6304 | 2.13402 | 3 | 2 | 29 | 24.06 |
C1CC=C(O1)C1=NOC2=C1C=CS2 | C1=C(c2noc3sccc23)OCC1 | false | C1CCC(C2CCC3CCCC32)C1 | C1=C(c2noc3sccc23)OCC1 | 193.227 | 50.432 | 2.6505 | 4 | 0 | 20 | 35.26 |
CCC1=C(CS(=O)(=O)N1)N=C(C)N | CCC1=C(N=C(C)N)CS(=O)(=O)N1 | false | CCC1CC(C)(C)CC1CC(C)C | O=S1(=O)CC=CN1 | 203.267 | 51.5359 | -0.0819 | 3 | 2 | 26 | 84.55 |
CC(OC1=C(C=NS1)N(C)C)C=O | CC(C=O)Oc1sncc1N(C)C | false | CCC(C)CC1CCCC1C(C)C | c1cnsc1 | 200.263 | 52.595 | 1.1753 | 5 | 0 | 25 | 42.43 |
COC1=NC2=C(SC=C2C(N)=N)S1 | COc1nc2c(C(=N)N)csc2s1 | false | CCC1CC2CCC(C(C)C)C2C1 | c1cc2ncsc2s1 | 213.287 | 55.0651 | 1.65047 | 5 | 2 | 20 | 71.99 |
CCN1SC(=O)C(C)=C1C(=N)NC | CCn1sc(=O)c(C)c1C(=N)NC | false | CCC(C)C1C(CC)CC(C)C1C | O=c1cc[nH]s1 | 199.279 | 54.8784 | 0.78289 | 4 | 2 | 26 | 57.88 |
COC=COC=C1NC(=S)N2CC12 | COC=COC=C1NC(=S)N2CC12 | true | CCCCCCC1CC(C)C2CC12 | C=C1NC(=S)N2CC12 | 198.247 | 51.5447 | 0.5343 | 3 | 1 | 23 | 33.5 |
CC1C2C(O)CN1C1=C2NSC1=N | CC1C2c3[nH]sc(=N)c3N1CC2O | false | CC1CC2C(C)C1C1CCC(C)C21 | N=c1s[nH]c2c1N1CCC2C1 | 197.263 | 50.0802 | 0.22227 | 4 | 3 | 24 | 63.11 |
CC1CC2(C)CNC1(C2)S(N)(=O)=O | CC1CC2(C)CNC1(S(N)(=O)=O)C2 | false | CC1CC2(C)CCC1(C(C)(C)C)C2 | C1CC2CC1CN2 | 204.295 | 50.3459 | 0.0106 | 3 | 2 | 29 | 72.19 |
CC1C(CC=O)N2C1CN(O)C2=S | CC1C(CC=O)N2C(=S)N(O)CC12 | false | CCCC1C(C)C2CC(C)C(C)C12 | S=C1NCC2CCN12 | 200.263 | 50.3505 | 0.254 | 3 | 1 | 25 | 43.78 |
OC12CC1S(=O)(=O)NCC=CCC2 | O=S1(=O)NCC=CCCC2(O)CC21 | false | CC1(C)CCCCCCC2(C)CC12 | O=S1(=O)NCC=CCCC2CC21 | 203.263 | 48.6513 | -0.2408 | 3 | 2 | 26 | 66.4 |
CC1CC2C1OS(=O)(=O)CC1CN21 | CC1CC2C1OS(=O)(=O)CC1CN12 | false | CC1CC2C1CC(C)(C)CC1CC12 | O=S1(=O)CC2CN2C2CCC2O1 | 203.263 | 46.7228 | -0.1924 | 4 | 0 | 26 | 46.38 |
CC1=C2C(=O)NC3(COC3)C2=NS1 | Cc1snc2c1C(=O)NC21COC1 | false | CC1CCC2C1C(C)CC21CCC1 | O=C1NC2(COC2)c2nscc21 | 196.231 | 46.8142 | 0.42042 | 4 | 1 | 21 | 51.22 |
NC1CC2CN2C2=C(C1)SC(=O)N2 | NC1Cc2sc(=O)[nH]c2N2CC2C1 | false | CC1CC2CC(C)CC2C2CC2C1 | O=c1[nH]c2c(s1)CCCC1CN21 | 197.263 | 52.3701 | -0.1015 | 4 | 2 | 24 | 61.89 |
NNC(=S)N1CC2(NC2C=C)C=C1 | C=CC1NC12C=CN(C(=S)NN)C2 | false | CCC(C)C1CCC2(C1)CC2CC | C1=CC2(CN1)CN2 | 196.279 | 55.6188 | -0.5395 | 3 | 3 | 25 | 63.23 |
CC(C)OC1=NC(CC(C)O)=CS1 | CC(O)Cc1csc(OC(C)C)n1 | false | CC(C)CC1CCC(CC(C)C)C1 | c1cscn1 | 201.291 | 53.2628 | 1.8536 | 4 | 1 | 28 | 42.35 |
CCC(=O)N1CC2=C(C1)SC(=N)N2 | CCC(=O)N1Cc2[nH]c(=N)sc2C1 | false | CCC(C)C1CC2CC(C)CC2C1 | N=c1[nH]c2c(s1)CNC2 | 197.263 | 49.0694 | 0.80787 | 3 | 2 | 24 | 59.95 |
ON=CS(=O)(=O)CC1CCCC1=O | O=C1CCCC1CS(=O)(=O)C=NO | false | CCCC(C)(C)CC1CCCC1C | O=C1CCCC1 | 205.235 | 46.4133 | 0.1879 | 5 | 1 | 24 | 83.8 |
CC1CC23NC(=S)NOC2(O1)C3N | CC1CC23NC(=S)NOC2(O1)C3N | true | CC1CCC23CC(C)CC2(C1)C3C | S=C1NOC23CC2(CCO3)N1 | 201.251 | 48.5558 | -1.0195 | 4 | 3 | 24 | 68.54 |
CC(=O)S(=O)(=O)CCNC=CC#N | CC(=O)S(=O)(=O)CCNC=CC#N | true | CCCCCCCC(C)(C)C(C)C | 202.235 | 47.2235 | -0.42542 | 5 | 1 | 23 | 87.03 | |
CCC(C)C(N)S(=O)(=O)N(C)NC | CCC(C)C(N)S(=O)(=O)N(C)NC | true | CCC(C)C(C)C(C)(C)C(C)CC | 209.315 | 53.1729 | -0.2867 | 4 | 2 | 32 | 75.43 | |
CC=C(C)C1=C(C)C(C=C)=C(N)S1 | C=Cc1c(N)sc(C(C)=CC)c1C | false | CCC(C)C1CC(C)C(CC)C1C | c1ccsc1 | 193.315 | 62.8844 | 3.70492 | 2 | 1 | 28 | 26.02 |
NCCC12CNS(=O)(=O)NCC1O2 | NCCC12CNS(=O)(=O)NCC1O2 | true | CCCC12CCC(C)(C)CCC1C2 | O=S1(=O)NCC2OC2CN1 | 207.255 | 46.2006 | -2.0896 | 4 | 3 | 26 | 96.75 |
ON=C1NC(=S)NC11CCCC=C1 | ON=C1NC(=S)NC12C=CCCC2 | false | CCC1CC(C)CC12CCCCC2 | N=C1NC(=S)NC12C=CCCC2 | 197.263 | 53.8129 | 0.7307 | 3 | 3 | 24 | 56.65 |
C1NC=NCC2NC2C2=C1N=CS2 | C1=NCC2NC2c2scnc2CN1 | false | C1CCC2CCCC2C2CC2CC1 | C1=NCC2NC2c2scnc2CN1 | 194.263 | 51.9774 | 0.2875 | 5 | 2 | 23 | 59.22 |
CC(=C)C1(CNS1(=O)=O)C(C)=NN | C=C(C)C1(C(C)=NN)CNS1(=O)=O | false | CCC(C)C1(C(C)C)CCC1(C)C | O=S1(=O)CCN1 | 203.267 | 51.7639 | -0.4311 | 4 | 2 | 26 | 84.55 |
CNC1=C(O)SC(=C1)C1CC(=O)C1 | CNc1cc(C2CC(=O)C2)sc1O | false | CCC1CC(C2CC(C)C2)CC1C | O=C1CC(c2cccs2)C1 | 197.259 | 52.5125 | 1.9419 | 4 | 2 | 24 | 49.33 |
CCCC1NC2CC1C(O)S2(=O)=O | CCCC1NC2CC1C(O)S2(=O)=O | true | CCCC1CC2CC1C(C)C2(C)C | O=S1(=O)CC2CNC1C2 | 205.279 | 48.6533 | -0.1625 | 4 | 2 | 28 | 66.4 |
CC(C)S(=O)(=O)C(C=O)=CCC#C | C#CCC=C(C=O)S(=O)(=O)C(C)C | false | CCCCC(CC)C(C)(C)C(C)C | 200.259 | 51.6528 | 0.9157 | 3 | 0 | 25 | 51.21 | |
CC1(C)N=CNNS(=O)(=O)C2OC12 | CC1(C)N=CNNS(=O)(=O)C2OC21 | false | CC1(C)CCCCC(C)(C)C2CC21 | O=S1(=O)NNC=NCC2OC21 | 205.239 | 46.4232 | -1.0442 | 5 | 2 | 24 | 83.09 |
CON=C1C2NC2(C)C=CS1(=O)=O | CON=C1C2NC2(C)C=CS1(=O)=O | true | CCCC1C2CC2(C)CCC1(C)C | N=C1C2NC2C=CS1(=O)=O | 202.235 | 47.8325 | -0.3811 | 5 | 1 | 23 | 77.67 |
COC1CC1(C=C)C1=CC=C(O)S1 | C=CC1(c2ccc(O)s2)CC1OC | false | CCC1CC1(CC)C1CCC(C)C1 | c1csc(C2CC2)c1 | 196.271 | 53.2728 | 2.2962 | 3 | 1 | 25 | 29.46 |
CCC(N)C1=C2CCCC2=C(N)S1 | CCC(N)c1sc(N)c2c1CCC2 | false | CCC(C)C1CC(C)C2CCCC21 | c1scc2c1CCC2 | 196.319 | 57.9758 | 2.2288 | 3 | 2 | 29 | 52.04 |
NC1CC11CC(=N)NS(=O)(=O)CO1 | N=C1CC2(CC2N)OCS(=O)(=O)N1 | false | CC1CC(C)(C)CCC2(C1)CC2C | N=C1CC2(CC2)OCS(=O)(=O)N1 | 205.239 | 45.6746 | -1.26933 | 5 | 3 | 24 | 105.27 |
CC1N2CC3OS(=O)(=O)C2CC13O | CC1N2CC3OS(=O)(=O)C2CC31O | false | CC1C2CC3CC(C)(C)C2CC31C | O=S1(=O)OC2CN3CC2CC31 | 205.235 | 43.3156 | -1.12 | 5 | 1 | 24 | 66.84 |
CC#CC(=C)C=COC1=NN=NS1 | C=C(C#CC)C=COc1nnns1 | false | CCCC(C)CCCC1CCCC1 | c1nnns1 | 193.231 | 50.062 | 1.4051 | 5 | 0 | 20 | 47.9 |
CC1=COC(=N)N2SC(N=C2)=NC1 | CC1=COC(=N)N2C=NC(=NC1)S2 | false | CC1CCC2CCC(C2)C(C)CC1 | N=C1OC=CCN=C2N=CN1S2 | 196.235 | 52.7927 | 1.20327 | 5 | 1 | 21 | 61.04 |
CC=CC(=NC)N1SC(O)=CC1=N | CC=CC(=NC)n1sc(O)cc1=N | false | CCCC(CC)C1CC(C)CC1C | N=c1ccs[nH]1 | 197.263 | 53.3995 | 1.18717 | 5 | 2 | 24 | 61.37 |
O=C1NC(=CS1)C1=COC2COC12 | O=c1[nH]c(C2=COC3COC23)cs1 | false | CC1CCC(C2CCC3CCC32)C1 | O=c1[nH]c(C2=COC3COC23)cs1 | 197.215 | 47.5297 | 0.5749 | 4 | 1 | 20 | 51.32 |
N=CN1OC(=O)C=C1C1=CSC=C1 | N=Cn1oc(=O)cc1-c1ccsc1 | false | CCC1CC(C)CC1C1CCCC1 | O=c1cc(-c2ccsc2)[nH]o1 | 194.215 | 50.4627 | 1.62497 | 5 | 1 | 19 | 58.99 |
CC#CC12NC(C1=O)C1=C2N=NS1 | CC#CC12NC(C1=O)c1snnc12 | false | CCCC12CC(C3CCCC31)C2C | O=C1C2NC1c1snnc12 | 191.215 | 45.9207 | -0.0163 | 5 | 1 | 18 | 54.88 |
CCC1CC(C1)C1=NCS(=O)(=O)N1 | CCC1CC(C2=NCS(=O)(=O)N2)C1 | false | CCC1CC(C2CCC(C)(C)C2)C1 | O=S1(=O)CN=C(C2CCC2)N1 | 202.279 | 50.8625 | 0.7116 | 3 | 1 | 27 | 58.53 |
N#CC1=CSN=C1C=C1CCNC1 | N#Cc1csnc1C=C1CCNC1 | false | CCC1CCCC1CC1CCCC1 | C(=C1CCNC1)c1ccsn1 | 191.259 | 52.2927 | 1.39148 | 4 | 1 | 22 | 48.71 |
ClC1=C2CON=C2ON=C1C1CC1 | ClC1=C2CON=C2ON=C1C1CC1 | true | CC1C2CCCC2CCC1C1CC1 | C1=C2CON=C2ON=C1C1CC1 | 198.609 | 47.51 | 1.6192 | 4 | 0 | 20 | 43.18 |
CC=C(C#C)C1=C(O)SC(N1)=NN | C#CC(=CC)c1[nH]c(=NN)sc1O | false | CCC1CC(C)C(C(CC)CC)C1 | N=c1[nH]ccs1 | 195.247 | 52.5689 | 0.5927 | 4 | 3 | 22 | 74.4 |
CC1C2CCS(=O)(=O)C(C#N)C1N2 | CC1C2CCS(=O)(=O)C(C#N)C1N2 | true | CCC1C2CC(CCC1(C)C)C2C | O=S1(=O)CCC2CC(C1)N2 | 200.263 | 47.6805 | -0.32642 | 4 | 1 | 25 | 69.96 |
CS(=O)(=O)C#CC12CC3OC1C2O3 | CS(=O)(=O)C#CC12CC3OC1C2O3 | true | CC(C)(C)CCC12CC3CC1C2C3 | C1C2OC3C1C3O2 | 200.215 | 43.2038 | -0.4943 | 4 | 0 | 21 | 52.6 |
CN1C=NS(=O)(=O)C=CNCC1=C | C=C1CNC=CS(=O)(=O)N=CN1C | false | CC1CCCCC(C)(C)CCC1C | C=C1CNC=CS(=O)(=O)N=CN1 | 201.251 | 51.4575 | -0.1356 | 4 | 1 | 24 | 61.77 |
ClC1=CC=C2C(=N)NNC2=C1C#N | N#Cc1c(Cl)ccc2c(=N)[nH][nH]c12 | false | CCC1C(C)CCC2C(C)CCC12 | N=c1[nH][nH]c2ccccc12 | 192.609 | 48.2291 | 1.50055 | 2 | 3 | 18 | 79.22 |
CC1NCCCN=C2N(C)SC=C12 | CC1NCCCN=C2C1=CSN2C | false | CC1CCC2C(C)CCCCCC12 | C1=C2CNCCCN=C2NS1 | 197.307 | 57.8207 | 1.2442 | 4 | 1 | 28 | 27.63 |
CCC1C=CC2(COC12)S(O)(=O)=O | CCC1C=CC2(S(=O)(=O)O)COC12 | false | CCC1CCC2(C(C)(C)C)CCC12 | C1=CC2COC2C1 | 204.247 | 46.9406 | 0.6078 | 3 | 1 | 25 | 63.6 |
CC1=CN(OC(=C)S(N)(=O)=O)N=C1 | C=C(On1cc(C)cn1)S(N)(=O)=O | false | CC1CCC(CC(C)C(C)(C)C)C1 | c1cn[nH]c1 | 203.223 | 45.7912 | -0.62018 | 5 | 1 | 22 | 87.21 |
CC(CC1=NOCS(=O)(=O)C1)C=C | C=CC(C)CC1=NOCS(=O)(=O)C1 | false | CCC(C)CC1CCCC(C)(C)C1 | O=S1(=O)CC=NOC1 | 203.263 | 51.1518 | 0.9571 | 4 | 0 | 26 | 55.73 |
CN1C(=O)OC2=C1SC=C2C=NN | Cn1c(=O)oc2c(C=NN)csc21 | false | CCCC1CCC2C(C)C(C)CC12 | O=c1[nH]c2sccc2o1 | 197.219 | 51.1134 | 0.4856 | 6 | 1 | 20 | 73.52 |
CC1(O)CCS(=O)(=O)NC=C1C=O | CC1(O)CCS(=O)(=O)NC=C1C=O | true | CCC1CCC(C)(C)CCC1(C)C | O=S1(=O)CCCC=CN1 | 205.235 | 46.3103 | -0.8567 | 4 | 2 | 24 | 83.47 |
CCS(=O)(=O)C12CCC1CC=NN2 | CCS(=O)(=O)C12CCC1CC=NN2 | true | CCC(C)(C)C12CCCCC1CC2 | C1=NNC2CCC2C1 | 202.279 | 51.1605 | 0.5065 | 4 | 1 | 27 | 58.53 |
COC(=CCN)C1CCNS1(=O)=O | COC(=CCN)C1CCNS1(=O)=O | true | CCCC(CC)C1CCCC1(C)C | O=S1(=O)CCCN1 | 206.267 | 49.4739 | -0.8329 | 4 | 2 | 27 | 81.42 |
CNC1COCOCC2=NC1=CS2 | CNC1COCOCc2nc1cs2 | false | CCC1CCCCCC2CCC1C2 | c1sc2nc1CCOCOC2 | 200.263 | 49.5227 | 0.9079 | 5 | 1 | 25 | 43.38 |
CCC1=C(O)SC(CCC#C)=C1N | C#CCCc1sc(O)c(CC)c1N | false | CCCCC1CC(C)C(CC)C1C | c1ccsc1 | 195.287 | 56.9282 | 2.1641 | 3 | 2 | 26 | 46.25 |
ON1C=CC(CC2=CSC=C2)C1=N | N=C1C(Cc2ccsc2)C=CN1O | false | CC1CCC(CC2CCCC2)C1C | N=C1NC=CC1Cc1ccsc1 | 194.259 | 52.0052 | 2.10257 | 3 | 2 | 23 | 47.32 |
CC1C(CCS1(=O)=O)OC=CC#N | CC1C(OC=CC#N)CCS1(=O)=O | false | CCCCCC1CCC(C)(C)C1C | O=S1(=O)CCCC1 | 201.247 | 47.4918 | 0.61588 | 4 | 0 | 24 | 67.16 |
O=S1(=O)C2CC2N2CCC3CCC123 | O=S1(=O)C2CC2N2CCC3CCC321 | false | CC1(C)C2CC2C2CCC3CCC321 | O=S1(=O)C2CC2N2CCC3CCC321 | 199.275 | 47.8908 | 0.3677 | 3 | 0 | 26 | 37.38 |
NCC1=NOCCOC2=NSC=C12 | NCC1=NOCCOc2nscc21 | false | CCC1CCCCCC2CCCC12 | C1=NOCCOc2nscc21 | 199.235 | 49.1524 | 0.2149 | 6 | 1 | 22 | 69.73 |
C=C1OC(C=C1)S(=O)(=O)C(=O)C=O | C=C1C=CC(S(=O)(=O)C(=O)C=O)O1 | false | CCC(C)C(C)(C)C1CCC(C)C1 | C=C1C=CCO1 | 202.187 | 43.1438 | -0.4471 | 5 | 0 | 19 | 77.51 |
COC1C(=N)NC2=C1SC(=N2)C#N | COC1C(=N)Nc2nc(C#N)sc21 | false | CCC1CC2CC(C)C(CC)C2C1 | N=C1Cc2scnc2N1 | 194.219 | 47.9284 | 1.10505 | 5 | 2 | 19 | 81.79 |
CN1C2=C(SC=N2)C=CCS1(=O)=O | CN1c2ncsc2C=CCS1(=O)=O | false | CC1C2CCCC2CCCC1(C)C | O=S1(=O)CC=Cc2scnc2N1 | 216.287 | 53.3378 | 0.9359 | 4 | 0 | 21 | 50.27 |
CC1NCC(=C)C2(C)C1N2C(N)=S | C=C1CNC(C)C2N(C(N)=S)C12C | false | CC(C)C1C2C(C)CCC(C)C12C | C=C1CNCC2NC12 | 197.307 | 57.4221 | 0.2208 | 2 | 2 | 28 | 41.06 |
CC1=C2COCCN(C=O)C2=CS1 | Cc1scc2c1COCCN2C=O | false | CCC1CCCCC2C(C)CCC12 | c1scc2c1COCCN2 | 197.259 | 52.122 | 1.54952 | 3 | 0 | 24 | 29.54 |
NN=CC12CC(C=C)N1C(=S)NC2 | C=CC1CC2(C=NN)CNC(=S)N12 | false | CCCC12CCC(C)C1C(CC)C2 | S=C1NCC2CCN12 | 196.279 | 56.4521 | -0.1819 | 3 | 2 | 25 | 53.65 |
OC1C=COC2=C1SC1=C2CCC1 | OC1C=COc2c1sc1c2CCC1 | false | CC1CCCC2C1CC1CCCC12 | C1=COc2c(sc3c2CCC3)C1 | 194.255 | 51.0718 | 2.1763 | 3 | 1 | 23 | 29.46 |
CC12CC3=CC(N1)(C=C2)S(=O)(=O)N3 | CC12C=CC3(C=C(C1)NS3(=O)=O)N2 | false | CC12CCC3(CC(C1)CC3(C)C)C2 | O=S1(=O)NC2=CC13C=CC(C2)N3 | 198.247 | 48.1672 | -0.1786 | 3 | 2 | 23 | 58.2 |
COC1C(NO)=NC2=C1SC(O)=C2 | COC1C(NO)=Nc2cc(O)sc21 | false | CCC1CC2CC(C)CC2C1CC | C1=Nc2ccsc2C1 | 200.219 | 47.751 | 1.1636 | 6 | 3 | 21 | 74.08 |
CC1=NC2=C(CC3=NSC=C3N2)S1 | Cc1nc2c(s1)Cc1nscc1N2 | false | CC1CC2CC3CCCC3CC2C1 | c1nc2c(s1)Cc1nscc1N2 | 209.299 | 55.0537 | 2.55582 | 5 | 1 | 20 | 37.81 |
CC1CC(C1C)C1=C(N)NC(=O)S1 | CC1CC(c2sc(=O)[nH]c2N)C1C | false | CC1CC(C)C(C2CC(C)C2C)C1 | O=c1[nH]cc(C2CCC2)s1 | 198.291 | 55.0381 | 1.7781 | 3 | 2 | 27 | 58.88 |
CCNN1C(=S)NCC(C)(O)C1=N | CCNN1C(=N)C(C)(O)CNC1=S | false | CCCC1C(C)CCC(C)(C)C1C | N=C1CCNC(=S)N1 | 202.283 | 54.4669 | -0.57073 | 4 | 4 | 27 | 71.38 |
C1CC1C1NC2=C(C=CS2)N2CC12 | c1cc2c(s1)NC(C1CC1)C1CN21 | false | C1CC2CC(C3CC3)C3CC3C2C1 | c1cc2c(s1)NC(C1CC1)C1CN21 | 192.287 | 55.5877 | 2.1408 | 3 | 1 | 25 | 15.04 |
NC1=NN=C(S1)C1CCC(=C)C1=O | C=C1CCC(c2nnc(N)s2)C1=O | false | CC1CCC(C2CCC(C)C2C)C1 | C=C1CCC(c2nncs2)C1=O | 195.247 | 50.4434 | 1.123 | 5 | 1 | 22 | 68.87 |
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