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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=C(C)S(=O)(=O)CC(OC1)C#N | CC1=C(C)S(=O)(=O)CC(C#N)OC1 | false | CCC1CCC(C)C(C)C(C)(C)C1 | O=S1(=O)C=CCOCC1 | 201.247 | 47.5138 | 0.61748 | 4 | 0 | 24 | 67.16 |
O=S1(=O)NOC2CC3(CC3)C3OC123 | O=S1(=O)NOC2CC3(CC3)C3OC231 | false | CC1(C)CCC2CC3(CC3)C3CC231 | O=S1(=O)NOC2CC3(CC3)C3OC231 | 203.219 | 40.8165 | -0.5014 | 4 | 1 | 22 | 67.93 |
CN1C2C=CC(OS2(=O)=O)C1(C)C | CN1C2C=CC(OS2(=O)=O)C1(C)C | true | CC1C2CCC(CC2(C)C)C1(C)C | O=S1(=O)OC2C=CC1NC2 | 203.263 | 48.5628 | 0.3213 | 4 | 0 | 26 | 46.61 |
CC1OCC1S(=O)(=O)COC1CC1 | CC1OCC1S(=O)(=O)COC1CC1 | true | CC1CCC1C(C)(C)CCC1CC1 | O=S(=O)(COC1CC1)C1COC1 | 206.263 | 47.0958 | 0.325 | 4 | 0 | 27 | 52.6 |
OC1CC=CC(=O)C2=NSC=C2C1 | O=C1C=CCC(O)Cc2csnc21 | false | CC1CCCC(C)C2CCCC2C1 | O=C1C=CCCCc2csnc21 | 195.243 | 49.9123 | 1.1891 | 4 | 1 | 22 | 50.19 |
CNC1CCC(O)CS(=O)(=O)C1=O | CNC1CCC(O)CS(=O)(=O)C1=O | true | CCC1CCC(C)CC(C)(C)C1C | O=C1CCCCCS1(=O)=O | 207.251 | 46.8823 | -1.3295 | 5 | 2 | 26 | 83.47 |
CC1=CCCN2C1C(=C)CS2(=O)=O | C=C1CS(=O)(=O)N2CCC=C(C)C12 | false | CC1CCCC2C1C(C)CC2(C)C | C=C1CS(=O)(=O)N2CCC=CC12 | 199.275 | 51.7948 | 0.9066 | 2 | 0 | 26 | 37.38 |
OCC(=O)CC12NC1C=CS2(=O)=O | O=C(CO)CC12NC1C=CS2(=O)=O | false | CCC(C)CC12CC1CCC2(C)C | O=S1(=O)C=CC2NC21 | 203.219 | 44.4243 | -1.4519 | 5 | 2 | 22 | 93.38 |
CC12OCC(=NO)C1N(N)S2(=O)=O | CC12OCC(=NO)C1N(N)S2(=O)=O | true | CCC1CCC2(C)C1C(C)C2(C)C | N=C1COC2C1NS2(=O)=O | 207.211 | 42.3127 | -1.5493 | 6 | 2 | 22 | 105.22 |
CCC#CC1=C(C(C)=O)C(C)=CS1 | CCC#Cc1scc(C)c1C(C)=O | false | CCCCC1CCC(C)C1C(C)C | c1ccsc1 | 192.283 | 56.2295 | 3.02062 | 2 | 0 | 25 | 17.07 |
NN(C(N)=S)C(=C)C(O)COC=C | C=COCC(O)C(=C)N(N)C(N)=S | false | CCCCC(C)C(C)C(C)C(C)C | 203.267 | 54.1076 | -0.5596 | 4 | 3 | 26 | 84.74 | |
COC1=CC(O)C(=C1C)S(N)(=O)=O | COC1=CC(O)C(S(N)(=O)=O)=C1C | false | CCC1CC(C)C(C(C)(C)C)C1C | C1=CCC=C1 | 205.235 | 46.906 | -0.5463 | 4 | 2 | 24 | 89.62 |
CC(CCO)C1=CSN(N)C1=NN | CC(CCO)c1csn(N)c1=NN | false | CCCC(C)C1CCC(C)C1CC | N=c1ccs[nH]1 | 202.283 | 52.3276 | -0.4763 | 6 | 3 | 27 | 89.56 |
CN1CC(C1CCCN)S(O)(=O)=O | CN1CC(S(=O)(=O)O)C1CCCN | false | CCCCC1C(C)CC1C(C)(C)C | C1CNC1 | 208.283 | 50.043 | -0.7043 | 4 | 2 | 29 | 83.63 |
CCN(O)C(=O)C1=CC(=CS1)C#C | C#Cc1csc(C(=O)N(O)CC)c1 | false | CCC1CCC(C(C)C(C)CC)C1 | c1ccsc1 | 195.243 | 50.751 | 1.5807 | 3 | 1 | 22 | 40.54 |
CC=CC(NS(=O)(=O)C=CC)C#N | CC=CC(C#N)NS(=O)(=O)C=CC | false | CCCC(CC)CC(C)(C)CCC | 200.263 | 51.0845 | 0.90768 | 3 | 1 | 25 | 69.96 | |
CC=CC(=CC)C1=CC(C)=C(N)S1 | CC=CC(=CC)c1cc(C)c(N)s1 | false | CCCC(CC)C1CC(C)C(C)C1 | c1ccsc1 | 193.315 | 61.9334 | 3.61812 | 2 | 1 | 28 | 26.02 |
O=CC12CCCC1CCNS2(=O)=O | O=CC12CCCC1CCNS2(=O)=O | true | CCC12CCCC1CCCC2(C)C | O=S1(=O)NCCC2CCCC21 | 203.263 | 47.6755 | 0.0473 | 3 | 1 | 26 | 63.24 |
CC(C)(CN)C1=CCCN1C(N)=S | CC(C)(CN)C1=CCCN1C(N)=S | true | CCC(C)(C)C1CCCC1C(C)C | C1=CNCC1 | 199.323 | 59.0268 | 0.8045 | 2 | 2 | 30 | 55.28 |
ON(CS(=O)(=O)C=O)C=NCC=C | C=CCN=CN(O)CS(=O)(=O)C=O | false | CCCCCC(C)CC(C)(C)CC | 206.223 | 47.7188 | -0.5456 | 5 | 1 | 23 | 87.04 | |
CC1NCC(C)(C)C2=C1C(Cl)=CS2 | CC1NCC(C)(C)c2scc(Cl)c21 | false | CC1CCC2C1C(C)CCC2(C)C | c1cc2c(s1)CCNC2 | 215.749 | 58.7727 | 3.3433 | 2 | 1 | 27 | 12.03 |
CN(O)S(=O)(=O)C1=CCCOCC1 | CN(O)S(=O)(=O)C1=CCCOCC1 | true | CC(C)C(C)(C)C1CCCCCC1 | C1=CCCOCC1 | 207.251 | 46.6053 | 0.3315 | 4 | 1 | 26 | 66.84 |
CC(C#C)C(C)=NN1SN=NC1=O | C#CC(C)C(C)=Nn1snnc1=O | false | CCC(C)C(C)CC1CCCC1C | O=c1nns[nH]1 | 196.235 | 50.673 | 0.1931 | 6 | 0 | 21 | 60.14 |
CC1=CSC(NC2CCON=C2)=N1 | Cc1csc(NC2C=NOCC2)n1 | false | CC1CCC(CC2CCCCC2)C1 | C1=NOCCC1Nc1nccs1 | 197.263 | 53.3227 | 1.63812 | 5 | 1 | 24 | 46.51 |
ClC1=COC2=C1C1C=NNC11CC21 | Clc1coc2c1C1C=NNC13CC23 | false | CC1CCC2C1C1CCCC13CC23 | C1=NNC23CC2c2occc2C13 | 194.621 | 48.1757 | 1.8453 | 3 | 1 | 20 | 37.53 |
CC(C)N(C)C(=O)NC(=S)NC=O | CC(C)N(C)C(=O)NC(=S)NC=O | true | CCCC(C)CC(C)C(C)C(C)C | 203.267 | 53.2284 | 0.0671 | 3 | 2 | 26 | 61.44 | |
CC1OC1C(C#N)C1=NSC=C1O | CC1OC1C(C#N)c1nscc1O | false | CCC(C1CCCC1C)C1CC1C | c1cc(CC2CO2)ns1 | 196.231 | 46.4678 | 1.24318 | 5 | 1 | 21 | 69.44 |
CCC(=O)N1N=C(CC=C)SC1=O | C=CCc1nn(C(=O)CC)c(=O)s1 | false | CCCC1CC(C)C(C(C)CC)C1 | O=c1[nH]ncs1 | 198.247 | 51.1925 | 1.0835 | 5 | 0 | 23 | 51.96 |
CC1C2CN2C(CNS1(=O)=O)C#N | CC1C2CN2C(C#N)CNS1(=O)=O | false | CCC1CCC(C)(C)C(C)C2CC12 | O=S1(=O)CC2CN2CCN1 | 201.251 | 46.2795 | -1.11572 | 4 | 1 | 24 | 72.97 |
C=CC1=CC(=N)N=C(C=O)S1(=O)=O | C=CC1=CC(=N)N=C(C=O)S1(=O)=O | true | CCC1CC(C)CC(CC)C1(C)C | N=C1C=CS(=O)(=O)C=N1 | 198.203 | 48.4255 | 0.05937 | 4 | 1 | 19 | 87.42 |
CC1=C(C)C2=C(CN(N=C)C2=N)S1 | C=NN1Cc2sc(C)c(C)c2C1=N | false | CCC1CC2CC(C)C(C)C2C1C | N=C1NCc2sccc21 | 193.275 | 55.7137 | 2.12151 | 3 | 1 | 24 | 39.45 |
CNC(C1CC1)C(=O)C1=NSN=C1 | CNC(C(=O)c1cnsn1)C1CC1 | false | CCC(C1CC1)C(C)C1CCCC1 | O=C(CC1CC1)c1cnsn1 | 197.263 | 49.8112 | 0.7188 | 5 | 1 | 24 | 54.88 |
ClC1=C2OCC3NC3C2=NOC1=O | O=c1onc2c(c1Cl)OCC1NC21 | false | CC1CCC2C3CC3CCC2C1C | O=c1cc2c(no1)C1NC1CO2 | 200.581 | 42.9427 | 0.0935 | 5 | 1 | 18 | 74.27 |
O=CC12CC=CC1C1CNC(=S)N21 | O=CC12CC=CC1C1CNC(=S)N12 | false | CCC12CCCC1C1CCC(C)C12 | S=C1NCC2C3C=CCC3N12 | 194.259 | 52.2697 | 0.0725 | 2 | 1 | 23 | 32.34 |
CCNS(=O)(=O)NC1C2OC1C=C2 | CCNS(=O)(=O)NC1C2C=CC1O2 | false | CCCC(C)(C)CC1C2CCC1C2 | C1=CC2CC1O2 | 204.251 | 47.3212 | -0.8639 | 3 | 2 | 25 | 67.43 |
CC1N2N=CCC12C1=CSC(=O)S1 | CC1N2N=CCC12c1csc(=O)s1 | false | CC1CCC(C23CCCC2C3C)C1 | O=c1scc(C23CC=NN2C3)s1 | 212.299 | 54.554 | 1.4587 | 5 | 0 | 21 | 32.44 |
OCC1CC1NC1=NS(=O)(=O)CN1 | O=S1(=O)CNC(NC2CC2CO)=N1 | false | CCC1CC1CC1CCC(C)(C)C1 | O=S1(=O)CNC(NC2CC2)=N1 | 205.239 | 46.474 | -1.7967 | 5 | 3 | 24 | 90.79 |
CCN(N)C(=S)N1CC(=O)OC=C1 | CCN(N)C(=S)N1C=COC(=O)C1 | false | CCC(C)C(C)C1CCCC(C)C1 | O=C1CNC=CO1 | 201.251 | 51.1034 | -0.2031 | 4 | 1 | 24 | 58.8 |
CC=CC#CCCN=C1NC=CS1 | CC=CC#CCCN=c1[nH]ccs1 | false | CCCCCCCCC1CCCC1 | N=c1[nH]ccs1 | 192.287 | 56.3067 | 1.9465 | 2 | 1 | 25 | 28.15 |
NC1=C(SN=C1)C1C2N1CCC2=C | C=C1CCN2C1C2c1sncc1N | false | CC1CCCC1C1C2CCC(C)C21 | C=C1CCN2C1C2c1ccns1 | 193.275 | 53.5184 | 1.4105 | 4 | 1 | 24 | 41.92 |
CC(CCO)CN(C)CS(O)(=O)=O | CC(CCO)CN(C)CS(=O)(=O)O | false | CCCC(C)CC(C)CC(C)(C)C | 211.283 | 49.9124 | -0.218 | 4 | 2 | 30 | 77.84 | |
CC=CC(=C)C(=O)S(=O)(=O)NC=C | C=CNS(=O)(=O)C(=O)C(=C)C=CC | false | CCCC(C)C(C)C(C)(C)CCC | 201.247 | 51.2135 | 0.7082 | 3 | 1 | 24 | 63.24 | |
C1NC2C3C2C2=CSN=C2NCC13 | c1snc2c1C1C3NCC(CN2)C31 | false | C1CC2CCC3CCC4C3C4C2C1 | c1snc2c1C1C3NCC(CN2)C31 | 193.275 | 52.1154 | 0.87 | 4 | 2 | 24 | 36.95 |
CN=C(C)NC(=O)C1=COC(=O)S1 | CN=C(C)NC(=O)c1coc(=O)s1 | false | CCC(C)CC(C)C1CCC(C)C1 | O=c1occs1 | 200.219 | 49.3542 | 0.4793 | 5 | 1 | 21 | 71.67 |
CC1=C(OCC(N)=O)C(Cl)=C(O)N1 | Cc1[nH]c(O)c(Cl)c1OCC(N)=O | false | CC(C)CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 204.613 | 46.8939 | 0.54622 | 3 | 3 | 22 | 88.34 |
O=C1CC(=O)S(=O)(=O)C2(NC12)C#C | C#CC12NC1C(=O)CC(=O)S2(=O)=O | false | CCC12CC1C(C)CC(C)C2(C)C | O=C1CC(=O)S(=O)(=O)C2NC12 | 199.187 | 42.0385 | -1.7981 | 5 | 1 | 18 | 90.22 |
CC(N)CN=C1OC=CC(O)=C1Cl | CC(N)CN=c1occc(O)c1Cl | false | CC(C)CCC1CCCC(C)C1C | N=c1cccco1 | 202.641 | 49.4622 | 0.8865 | 4 | 2 | 24 | 71.75 |
OCC1CC2=C(O1)C1CC2S1(=O)=O | O=S1(=O)C2CC1C1=C2CC(CO)O1 | false | CCC1CC2C(C1)C1CC2C1(C)C | O=S1(=O)C2CC1C1=C2CCO1 | 202.231 | 44.7146 | -0.409 | 4 | 1 | 23 | 63.6 |
C1C2CC(OC3=NSN=C3)=CC1O2 | C1=C(Oc2cnsn2)CC2CC1O2 | false | C1CCC(CC2CC3CC(C2)C3)C1 | C1=C(Oc2cnsn2)CC2CC1O2 | 196.231 | 46.515 | 1.362 | 5 | 0 | 21 | 44.24 |
CC1=CC(Cl)=C2N=CC(=O)N=C2N1 | Cc1cc(Cl)c2ncc(=O)nc-2[nH]1 | false | CC1CCC2C(C)CC(C)CC2C1 | O=c1cnc2ccc[nH]c-2n1 | 195.609 | 49.0217 | 1.23152 | 3 | 1 | 19 | 58.64 |
O=C1NN=C(S1)C1C2CN1CCN2 | O=c1[nH]nc(C2C3CN2CCN3)s1 | false | CC1CCC(C2C3CCCC2C3)C1 | O=c1[nH]nc(C2C3CN2CCN3)s1 | 198.251 | 48.8394 | -0.8401 | 5 | 2 | 23 | 61.02 |
CC12C3COC1C(O)S(=O)(=O)NN23 | CC12C3OCC1N2NS(=O)(=O)C3O | false | CC1C2CCC3C(CC1(C)C)C23C | O=S1(=O)CC2OCC3C2N3N1 | 206.223 | 41.8343 | -2.0055 | 5 | 2 | 23 | 78.64 |
CNC1CNC1(C=C)S(=O)(=O)C#C | C#CS(=O)(=O)C1(C=C)NCC1NC | false | CCC1CCC1(CC)C(C)(C)CC | C1CNC1 | 200.263 | 51.5312 | -0.9346 | 4 | 2 | 25 | 58.2 |
CNC(C=C)C1CC(=O)S(=O)(=O)C1 | C=CC(NC)C1CC(=O)S(=O)(=O)C1 | false | CCC(CC)C1CC(C)C(C)(C)C1 | O=C1CCCS1(=O)=O | 203.263 | 49.9455 | -0.2783 | 4 | 1 | 26 | 63.24 |
CCC1=CSC(CCCCO)=C1N | CCc1csc(CCCCO)c1N | false | CCCCCC1CCC(CC)C1C | c1ccsc1 | 199.319 | 58.1332 | 2.2077 | 3 | 2 | 30 | 46.25 |
CC(CN)=CN1C=NCCS1(=O)=O | CC(=CN1C=NCCS1(=O)=O)CN | false | CCC(C)CC1CCCCC1(C)C | O=S1(=O)CCN=CN1 | 203.267 | 51.7962 | -0.4774 | 4 | 1 | 26 | 75.76 |
NS(=O)(=O)C1C=CC2CNC2C1=C | C=C1C2NCC2C=CC1S(N)(=O)=O | false | CC1C2CCC2CCC1C(C)(C)C | C=C1CC=CC2CNC12 | 200.263 | 50.4559 | -0.6425 | 3 | 2 | 25 | 72.19 |
CON(C(C)=C)S(=O)(=O)C(C)=NN | C=C(C)N(OC)S(=O)(=O)C(C)=NN | false | CCC(C)C(C)(C)C(CC)C(C)C | 207.255 | 49.8782 | 0.0053 | 5 | 1 | 26 | 84.99 | |
NC1=C2C3CN4CC3C(C4)C2=CS1 | Nc1scc2c1C1CN3CC2C1C3 | false | CC1CCC2C3CC4CC3C(C4)C12 | c1scc2c1C1CN3CC2C1C3 | 192.287 | 54.1434 | 1.4565 | 3 | 1 | 25 | 29.26 |
CNC1=C(CCC=C1C)S(C)(=O)=O | CNC1=C(S(C)(=O)=O)CCC=C1C | false | CCC1C(C)CCCC1C(C)(C)C | C1=CCCC=C1 | 201.291 | 53.9205 | 1.2021 | 3 | 1 | 28 | 46.17 |
CN1CC=COC(C=O)=CS1(=O)=O | CN1CC=COC(C=O)=CS1(=O)=O | true | CCC1CCCCC(C)C(C)(C)C1 | O=S1(=O)C=COC=CCN1 | 203.219 | 45.9218 | -0.1678 | 4 | 0 | 22 | 63.68 |
COS(=O)(=O)N1CC1C(=CC)C#N | CC=C(C#N)C1CN1S(=O)(=O)OC | false | CCC(CC)C1CC1C(C)(C)CC | C1CN1 | 202.235 | 45.7928 | 0.03168 | 4 | 0 | 23 | 70.17 |
OC1CN2C=NCC12C1=NSC=N1 | OC1CN2C=NCC12c1ncsn1 | false | CC1CC2CCCC12C1CCCC1 | C1=NCC2(c3ncsn3)CCN12 | 196.235 | 47.6588 | -0.5482 | 6 | 1 | 21 | 61.61 |
S=C1NNC2C3CC4C(C2N1)N4C3 | S=C1NNC2C3CC4C(C2N1)N4C3 | true | CC1CCC2C3CC4C(C3)C4C2C1 | S=C1NNC2C3CC4C(C2N1)N4C3 | 196.279 | 51.9701 | -1.2078 | 3 | 3 | 25 | 39.1 |
CC1=C2C(NC(=S)NC2=N)C(N)C1 | CC1=C2C(=N)NC(=S)NC2C(N)C1 | false | CC1CC(C)C2C(C)CC(C)C2C1 | N=C1NC(=S)NC2CCC=C12 | 196.279 | 55.6765 | -0.14253 | 3 | 4 | 25 | 73.93 |
NC1C(O)C(C(N)=O)C2=CSN=C12 | NC(=O)C1c2csnc2C(N)C1O | false | CC(C)C1C(C)C(C)C2CCCC21 | c1snc2c1CCC2 | 199.235 | 46.9846 | -0.9137 | 5 | 3 | 22 | 102.23 |
COCC1(CCN1)S(=O)(=O)NC=C | C=CNS(=O)(=O)C1(COC)CCN1 | false | CCCC(C)(C)C1(CCC)CCC1 | C1CNC1 | 206.267 | 49.4792 | -0.6147 | 4 | 2 | 27 | 67.43 |
O=S1(=O)C2C3CN4CC3C2C=CC14 | O=S1(=O)C2C3C=CC1N1CC3C2C1 | false | CC1(C)C2CCC3C4CC2CC4C31 | O=S1(=O)C2C3C=CC1N1CC3C2C1 | 197.259 | 47.6788 | -0.1429 | 3 | 0 | 24 | 37.38 |
CC1=C2C(CCC22CNC2=O)=NS1 | Cc1snc2c1C1(CC2)CNC1=O | false | CC1CCC2CCC3(CCC3C)C12 | O=C1NCC12CCc1nscc12 | 194.259 | 49.8597 | 0.76532 | 3 | 1 | 23 | 41.99 |
CC(=O)C1CC2CC1S(=O)(=O)C=C2 | CC(=O)C1CC2C=CS(=O)(=O)C1C2 | false | CC(C)C1CC2CCC(C)(C)C1C2 | O=S1(=O)C=CC2CCC1C2 | 200.259 | 48.7428 | 0.9123 | 3 | 0 | 25 | 51.21 |
S=C1NOC2C(N1)C21COC=CO1 | S=C1NOC2C(N1)C21COC=CO1 | true | CC1CCC2C(C1)C21CCCCC1 | S=C1NOC2C(N1)C21COC=CO1 | 200.219 | 46.4384 | -0.5967 | 4 | 2 | 21 | 51.75 |
C=CC1NC(=S)NCCC(=C)C1=O | C=CC1NC(=S)NCCC(=C)C1=O | true | CCC1CC(C)CCCC(C)C1C | C=C1CCNC(=S)NCC1=O | 196.275 | 56.4854 | 0.5341 | 2 | 2 | 25 | 41.13 |
NC(=O)CN1C=C(Cl)C2=C1OC=C2 | NC(=O)Cn1cc(Cl)c2ccoc21 | false | CC(C)CC1CC(C)C2CCCC12 | c1cc2ccoc2[nH]1 | 198.609 | 48.4084 | 1.373 | 3 | 1 | 20 | 61.16 |
CC(CC=C)S(=O)(=O)C(=C)C(N)=O | C=CCC(C)S(=O)(=O)C(=C)C(N)=O | false | CCCC(C)C(C)(C)C(C)C(C)C | 203.263 | 51.5302 | 0.3648 | 3 | 1 | 26 | 77.23 | |
CCC(CCC=C)N1C=NSC1=N | C=CCCC(CC)n1cnsc1=N | false | CCCCC(CC)C1CCCC1C | N=c1[nH]cns1 | 197.307 | 54.7177 | 2.34137 | 4 | 1 | 28 | 41.67 |
CCC1CS(=O)(=O)C(C#N)S1(=O)=O | CCC1CS(=O)(=O)C(C#N)S1(=O)=O | true | CCC1CC(C)(C)C(CC)C1(C)C | O=S1(=O)CCS(=O)(=O)C1 | 223.275 | 46.1866 | -0.54212 | 5 | 0 | 22 | 92.07 |
ClC1=CN(N=C)N=C1C(C=C)C#C | C#CC(C=C)c1nn(N=C)cc1Cl | false | CCC1CC(C)C(C(CC)CC)C1 | c1cn[nH]c1 | 193.637 | 53.955 | 1.903 | 3 | 0 | 21 | 30.18 |
ClC1=C2C3NNC(=N)C3=CN2C=C1 | N=C1NNC2C1=Cn1ccc(Cl)c12 | false | CC1CCC2C1CC1CCC(C)C12 | N=C1NNC2C1=Cn1cccc12 | 194.625 | 50.4541 | 1.12217 | 3 | 3 | 20 | 52.84 |
C=C1COC2C(OCS2(=O)=O)C1=O | C=C1COC2C(OCS2(=O)=O)C1=O | true | CC1CCC2C(CCC2(C)C)C1C | C=C1COC2C(OCS2(=O)=O)C1=O | 204.203 | 42.5468 | -0.7609 | 5 | 0 | 21 | 69.67 |
ON1C=CCOCC=CN(O)C1=S | ON1C=CCOCC=CN(O)C1=S | true | CC1CCCCCCCC(C)C1C | S=C1NC=CCOCC=CN1 | 202.235 | 48.948 | 0.7113 | 4 | 2 | 23 | 56.17 |
CC(=N)NC1=CCC2=C1NC=C2Cl | CC(=N)NC1=CCc2c(Cl)c[nH]c21 | false | CC(C)CC1CCC2C(C)CCC12 | C1=Cc2[nH]ccc2C1 | 195.653 | 54.0201 | 2.15187 | 1 | 3 | 23 | 51.67 |
OC1=CSC(=N1)N(NCC=C)C=O | C=CCNN(C=O)c1nc(O)cs1 | false | CCCCC(CC)C1CCC(C)C1 | c1cscn1 | 199.235 | 50.5215 | 0.5021 | 5 | 2 | 22 | 65.46 |
CN=CN(NC1=NC=CS1)C(C)=C | C=C(C)N(C=NC)Nc1nccs1 | false | CCCC(CC1CCCC1)C(C)C | c1cscn1 | 196.279 | 56.8057 | 1.9637 | 4 | 1 | 25 | 40.52 |
CC1=CC2C3CS(=O)(=O)C2C1C3=C | C=C1C2CS(=O)(=O)C3C1C(C)=CC23 | false | CC1CC2C3CC(C)(C)C2C1C3C | C=C1C2C=CC3C1CS(=O)(=O)C23 | 196.271 | 50.9418 | 1.1617 | 2 | 0 | 25 | 34.14 |
C=NOC1CC2(C=CC=C2)S1(=O)=O | C=NOC1CC2(C=CC=C2)S1(=O)=O | true | CCCC1CC2(CCCC2)C1(C)C | O=S1(=O)CCC12C=CC=C2 | 199.231 | 48.9698 | 0.628 | 4 | 0 | 22 | 55.73 |
NC=CC(=O)CNC1=CC(Cl)=CN1 | NC=CC(=O)CNc1cc(Cl)c[nH]1 | false | CCCC(C)CCC1CCC(C)C1 | c1cc[nH]c1 | 199.641 | 52.6268 | 1.1215 | 3 | 3 | 23 | 70.91 |
CC1C=CC(=CC1N)C1=CN=NS1 | CC1C=CC(c2cnns2)=CC1N | false | CC1CCC(C2CCCC2)CC1C | C1=CC(c2cnns2)=CCC1 | 193.275 | 54.1654 | 1.4547 | 4 | 1 | 24 | 51.8 |
CC=CC(C=C)=CC(=O)S(C)(=O)=O | C=CC(C=CC)=CC(=O)S(C)(=O)=O | false | CCCC(CC)CC(C)C(C)(C)C | 200.259 | 52.9448 | 1.2461 | 3 | 0 | 25 | 51.21 | |
CC1(N)C(O)C2C(C#C)N2S1(=O)=O | C#CC1C2C(O)C(C)(N)S(=O)(=O)N12 | false | CCC1C2C(C)C(C)(C)C(C)(C)C12 | O=S1(=O)CCC2CN21 | 202.235 | 45.767 | -1.9484 | 4 | 2 | 23 | 83.4 |
NC1CC(C(O)C1C=C)S(N)(=O)=O | C=CC1C(N)CC(S(N)(=O)=O)C1O | false | CCC1C(C)CC(C(C)(C)C)C1C | C1CCCC1 | 206.267 | 49.1814 | -1.4624 | 4 | 3 | 27 | 106.41 |
CC(C)(C#CS(=O)(=O)C#C)C1CO1 | C#CS(=O)(=O)C#CC(C)(C)C1CO1 | false | CCC(C)(C)CCC(C)(C)C1CC1 | C1CO1 | 198.243 | 49.0498 | 0.3778 | 3 | 0 | 23 | 46.67 |
O=CS(=O)(=O)CC=COCCC#C | C#CCCOC=CCS(=O)(=O)C=O | false | CCCCCCCCC(C)(C)CC | 202.231 | 49.0793 | 0.145 | 4 | 0 | 23 | 60.44 | |
OCCC1=C(Cl)C=C2ONC(=O)N12 | O=c1[nH]oc2cc(Cl)c(CCO)n12 | false | CCCC1C(C)CC2CCC(C)C21 | O=c1[nH]oc2cccn12 | 202.597 | 46.0835 | 0.4088 | 4 | 2 | 20 | 70.64 |
NC1C2N3CC3C=CC12S(O)(=O)=O | NC1C2N3CC3C=CC12S(=O)(=O)O | false | CC1C2C3CC3CCC12C(C)(C)C | C1=CC2CN2C2CC12 | 202.235 | 45.677 | -1.4235 | 4 | 2 | 23 | 83.4 |
C=C1CCNC(=S)NC2=NC1C=C2 | C=C1CCNC(=S)NC2=NC1C=C2 | true | CC1CCCC(C)C2CCC(C1)C2 | C=C1CCNC(=S)NC2=NC1C=C2 | 193.275 | 57.8564 | 0.7473 | 2 | 2 | 24 | 36.42 |
CNS(=O)(=O)C1=NC2=C(N1)OCO2 | CNS(=O)(=O)c1nc2c([nH]1)OCO2 | false | CCC(C)(C)C1CC2CCCC2C1 | c1nc2c([nH]1)OCO2 | 205.195 | 40.9562 | -0.9535 | 5 | 2 | 20 | 93.31 |
CC(=C)C(=C)C1(CNC1)NC(N)=S | C=C(C)C(=C)C1(NC(N)=S)CNC1 | false | CC(C)CC1(C(C)C(C)C)CCC1 | C1CNC1 | 197.307 | 59.4758 | 0.2939 | 2 | 3 | 28 | 50.08 |
OC(=O)C(=C)CCN1C=NSC1=N | C=C(CCn1cnsc1=N)C(=O)O | false | CC(C)C(C)CCC1CCCC1C | N=c1[nH]cns1 | 199.235 | 47.3515 | 0.45497 | 5 | 2 | 22 | 78.97 |
CN1N=C2OC(NC3CC1C3)=CS2 | CN1N=C2OC(=CS2)NC2CC1C2 | false | CC1CC2CCC(C2)CC2CC1C2 | C1=C2NC3CC(C3)NN=C(O2)S1 | 197.263 | 51.9027 | 0.8857 | 5 | 1 | 24 | 36.86 |
CCNC(=S)N1CC1C(=O)CC#N | CCNC(=S)N1CC1C(=O)CC#N | true | CCCC(C)C1CC1C(C)CCC | C1CN1 | 197.263 | 52.0057 | 0.04778 | 3 | 1 | 24 | 55.9 |
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