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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(=O)N1OC2CCCC2S1(=O)=O | NC(=O)N1OC2CCCC2S1(=O)=O | true | CC(C)C1CC2CCCC2C1(C)C | O=S1(=O)NOC2CCCC21 | 206.223 | 42.8542 | -0.4368 | 4 | 1 | 23 | 89.7 |
CNC1CCC1(C)ONC(=S)NO | CNC1CCC1(C)ONC(=S)NO | true | CCC(C)CCC1(C)CCC1CC | C1CCC1 | 205.283 | 52.2276 | -0.0882 | 4 | 4 | 28 | 65.55 |
NS(=O)(=O)NC1=NC=COC(=C)C1 | C=C1CC(NS(N)(=O)=O)=NC=CO1 | false | CC1CCCCC(CC(C)(C)C)C1 | C=C1CC=NC=CO1 | 203.223 | 47.6599 | -0.4168 | 4 | 2 | 22 | 93.78 |
CON(C)C(=S)NC1=CNC(=O)C1 | CON(C)C(=S)NC1=CNC(=O)C1 | true | CCC(C)C(C)CC1CCC(C)C1 | O=C1CC=CN1 | 201.251 | 51.3484 | -0.2846 | 3 | 2 | 24 | 53.6 |
CCC(C)C=C1COS(=O)(=O)C1=C | C=C1C(=CC(C)CC)COS1(=O)=O | false | CCC(C)CC1CCC(C)(C)C1C | C=C1COS(=O)(=O)C1=C | 202.275 | 51.5498 | 1.8326 | 3 | 0 | 27 | 43.37 |
ONC(=S)NN1C=CC2CC2N=C1 | ONC(=S)NN1C=CC2CC2N=C1 | true | CCC(C)CC1CCC2CC2CC1 | C1=CC2CC2N=CN1 | 198.251 | 52.0219 | 0.0008 | 4 | 3 | 23 | 59.89 |
CC1CCC(CO)C1C1=CSN=C1 | CC1CCC(CO)C1c1cnsc1 | false | CCC1CCC(C)C1C1CCCC1 | c1nscc1C1CCCC1 | 197.303 | 53.8288 | 2.2651 | 3 | 1 | 28 | 33.12 |
CC1C2NC(=S)NC(=CCO)C12O | CC1C2NC(=S)NC(=CCO)C12O | true | CCCC1CC(C)CC2C(C)C12C | C=C1NC(=S)NC2CC12 | 200.263 | 51.94 | -0.9103 | 3 | 4 | 25 | 64.52 |
O=C1C=C(C2=NSN=C2)C(=N1)C#C | C#CC1=NC(=O)C=C1c1cnsn1 | false | CCC1CC(C)CC1C1CCCC1 | O=C1C=C(c2cnsn2)C=N1 | 189.199 | 49.161 | 0.5359 | 4 | 0 | 16 | 55.21 |
NC(=O)C1=C(Cl)C=C(CCC#C)S1 | C#CCCc1cc(Cl)c(C(N)=O)s1 | false | CCCCC1CC(C)C(C(C)C)C1 | c1ccsc1 | 213.689 | 55.0009 | 2.0662 | 2 | 1 | 21 | 43.09 |
CCC12C(C)C1CNC(=S)N2OC | CCC12C(C)C1CNC(=S)N2OC | true | CCC1C(C)CCC2C(C)C12CC | S=C1NCC2CC2N1 | 200.307 | 55.1247 | 1.1526 | 2 | 1 | 29 | 24.5 |
CCN=C(C)N=C(NC)S(C)(=O)=O | CCN=C(C)N=C(NC)S(C)(=O)=O | true | CCCC(C)CC(CC)C(C)(C)C | 205.283 | 54.9885 | 0.0447 | 3 | 1 | 28 | 70.89 | |
CNC(C#C)C(O)S(=O)(=O)NN=C | C#CC(NC)C(O)S(=O)(=O)NN=C | false | CCCC(C)(C)C(C)C(CC)CC | 205.239 | 49.292 | -1.939 | 5 | 3 | 24 | 90.79 | |
CN(C)C(=S)N(N)C(=C)C(O)CO | C=C(C(O)CO)N(N)C(=S)N(C)C | false | CCC(C)C(C)C(C)C(C)C(C)C | 205.283 | 54.544 | -1.1245 | 4 | 3 | 28 | 72.96 | |
C=CCN1C2CNC(=S)N3CC3C12 | C=CCN1C2CNC(=S)N3CC3C21 | false | CCCC1C2CCC(C)C3CC3C12 | S=C1NCC2NC2C2CN12 | 195.291 | 55.5737 | -0.2025 | 2 | 1 | 26 | 18.05 |
NC1C2CC1C1=CCN(C21)C(N)=S | NC(=S)N1CC=C2C3CC(C3N)C21 | false | CC(C)C1CCC2C3CC(C3C)C12 | C1=C2C3CC(C3)C2NC1 | 195.291 | 54.9348 | -0.1824 | 2 | 2 | 26 | 55.28 |
CC1(NC(CO)CS1(=O)=O)C(N)=N | CC1(C(=N)N)NC(CO)CS1(=O)=O | false | CCC1CC(C)(C)C(C)(C(C)C)C1 | O=S1(=O)CCNC1 | 207.255 | 48.1154 | -1.98253 | 5 | 4 | 26 | 116.27 |
O=C1NNC(=S)N2OCC(C#C)=C12 | C#CC1=C2C(=O)NNC(=S)N2OC1 | false | CCC1CCC2C(C)CCC(C)C12 | O=C1NNC(=S)N2OCC=C12 | 195.203 | 47.5264 | -0.9598 | 3 | 2 | 18 | 53.6 |
NCC1C(O)C1(C1CN1)S(O)(=O)=O | NCC1C(O)C1(C1CN1)S(=O)(=O)O | false | CCC1C(C)C1(C1CC1)C(C)(C)C | C1CC1C1CN1 | 208.239 | 44.6215 | -2.4658 | 5 | 4 | 25 | 122.56 |
CNS(=O)(=O)C=CN=CNN=CC | CC=NNC=NC=CS(=O)(=O)NC | false | CCCCCCCCC(C)(C)CC | 204.255 | 52.9132 | -0.3696 | 4 | 2 | 25 | 82.92 | |
CC1=CN=C(S1)N1C=NC=CC1=O | Cc1cnc(-n2cnccc2=O)s1 | false | CC1CCC(C2CCCCC2C)C1 | O=c1ccncn1-c1nccs1 | 193.231 | 50.243 | 0.99742 | 5 | 0 | 20 | 47.78 |
NCC1=CCC2OCC12S(O)(=O)=O | NCC1=CCC2OCC12S(=O)(=O)O | false | CCC1CCC2CCC12C(C)(C)C | C1=CC2COC2C1 | 205.235 | 45.774 | -0.6994 | 4 | 2 | 24 | 89.62 |
NC=C1CON=CNCCS1(=O)=O | NC=C1CON=CNCCS1(=O)=O | true | CCC1CCCCCCCC1(C)C | C=C1CON=CNCCS1(=O)=O | 205.239 | 48.5039 | -1.2356 | 6 | 2 | 24 | 93.78 |
CC(O)C1=CC(=C)CN(C1)C(N)=S | C=C1C=C(C(C)O)CN(C(N)=S)C1 | false | CC1CC(C(C)C)CC(C(C)C)C1 | C=C1C=CCNC1 | 198.291 | 57.2622 | 0.409 | 2 | 2 | 27 | 49.49 |
CC1=C(C)C(=CS1)C1=C(C)N=CO1 | Cc1ncoc1-c1csc(C)c1C | false | CC1CCC(C2CCCC2C)C1C | c1ncc(-c2ccsc2)o1 | 193.271 | 54.027 | 3.32836 | 3 | 0 | 24 | 26.03 |
NN=C1NCS(=O)(=O)N1C=CC=C | C=CC=CN1C(=NN)NCS1(=O)=O | false | CCCCC1C(CC)CCC1(C)C | N=C1NCS(=O)(=O)N1 | 202.239 | 49.7209 | -0.8917 | 4 | 2 | 23 | 87.79 |
CS(=O)(=O)C=C1NNC(C=CN)=C1 | CS(=O)(=O)C=C1C=C(C=CN)NN1 | false | CCCC1CCC(CC(C)(C)C)C1 | C=C1C=CNN1 | 201.251 | 50.6086 | -0.6635 | 5 | 3 | 24 | 84.22 |
NN1C(=S)NC2C3NCC=C3C=C12 | NN1C(=S)NC2C1=CC1=CCNC12 | false | CC1CC2C3CCCC3CC2C1C | S=C1NC2=CC3=CCNC3C2N1 | 194.263 | 53.5048 | -0.7855 | 3 | 3 | 23 | 53.32 |
CC1C2N1S(=O)(=O)C(C)=CCC2=O | CC1=CCC(=O)C2C(C)N2S1(=O)=O | false | CC1CCC(C)C(C)(C)C2C(C)C12 | O=C1CC=CS(=O)(=O)N2CC12 | 201.247 | 47.3898 | 0.2655 | 3 | 0 | 24 | 54.22 |
CNC(=S)NCC1OC1C(=C)CO | C=C(CO)C1OC1CNC(=S)NC | false | CCC(C)CCC1CC1C(C)CC | C1CO1 | 202.279 | 54.5472 | -0.6038 | 3 | 3 | 27 | 56.82 |
ClC1=C(N=CC2=C1C1OC1C2)C#N | N#Cc1ncc2c(c1Cl)C1OC1C2 | false | CCC1CCC2CC3CC3C2C1C | c1cc2c(cn1)CC1OC21 | 192.605 | 45.28 | 1.60268 | 3 | 0 | 18 | 49.21 |
COC=C1CC2(C)CN2CS1(=O)=O | COC=C1CC2(C)CN2CS1(=O)=O | true | CCCC1CC2(C)CC2CC1(C)C | C=C1CC2CN2CS1(=O)=O | 203.263 | 48.6068 | 0.3245 | 4 | 0 | 26 | 46.38 |
C1CC23COCC2(O1)C1=NSC=C31 | c1snc2c1C13CCOC21COC3 | false | C1CC2C(C1)C13CCCC21CCC3 | c1snc2c1C13CCOC21COC3 | 195.243 | 46.858 | 1.0403 | 4 | 0 | 22 | 31.35 |
CCC12CNCCC(C1O)S2(=O)=O | CCC12CNCCC(C1O)S2(=O)=O | true | CCC12CCCCC(C1C)C2(C)C | O=S1(=O)C2CCNCC1C2 | 205.279 | 49.2233 | -0.7136 | 4 | 2 | 28 | 66.4 |
OS(=O)(=O)C1CC=CN=C(N1)C#N | N#CC1=NC=CCC(S(=O)(=O)O)N1 | false | CCC1CCCCC(C(C)(C)C)C1 | C1=CN=CNCC1 | 201.207 | 45.2773 | -0.37062 | 5 | 2 | 20 | 102.55 |
CC1C(C)C(=O)N1NC1=CN=NS1 | CC1C(=O)N(Nc2cnns2)C1C | false | CC1C(C)C(CC2CCCC2)C1C | O=C1CCN1Nc1cnns1 | 198.251 | 49.0037 | 0.7318 | 5 | 1 | 23 | 58.12 |
NN1C2C=COC3C(NNC1=S)C23 | NN1C(=S)NNC2C3OC=CC1C23 | false | CC1CCC2C3CCCC(C1C)C32 | S=C1NNC2C3OC=CC(N1)C23 | 198.251 | 49.9748 | -1.1657 | 4 | 3 | 23 | 62.55 |
CNC1(CC2CCN2C1)S(O)(=O)=O | CNC1(S(=O)(=O)O)CC2CCN2C1 | false | CCC1(C(C)(C)C)CC2CCC2C1 | C1CC2CCN2C1 | 206.267 | 47.9343 | -0.7321 | 4 | 2 | 27 | 69.64 |
CC1=C2N=CN(CCO)OC2=NS1 | Cc1snc2c1N=CN(CCO)O2 | false | CCCC1CCC2C(C)CCC2C1 | C1=Nc2csnc2ON1 | 199.235 | 49.4228 | 0.71302 | 6 | 1 | 22 | 57.95 |
NN=C(CC=CNC(=S)NO)C#C | C#CC(CC=CNC(=S)NO)=NN | false | CCC(C)CCCCC(CC)CC | 198.251 | 54.8683 | -0.3086 | 4 | 4 | 23 | 82.67 | |
COC(C)=CN(C=CCN)C(N)=S | COC(C)=CN(C=CCN)C(N)=S | true | CCCCC(CC(C)CC)C(C)C | 201.295 | 57.5848 | 0.5121 | 3 | 2 | 28 | 64.51 | |
CC(O)C1CC2C(N2C(N)=S)C1=C | C=C1C(C(C)O)CC2C1N2C(N)=S | false | CC(C)C1CC2C(C(C)C)C2C1C | C=C1CCC2NC12 | 198.291 | 55.1282 | 0.2397 | 2 | 2 | 27 | 49.26 |
CC1=CCNN=COS(=O)(=O)OC1 | CC1=CCNN=COS(=O)(=O)OC1 | true | CC1CCCCCCC(C)(C)CC1 | O=S1(=O)OC=NNCC=CCO1 | 206.223 | 46.2085 | -0.2428 | 6 | 1 | 23 | 76.99 |
CCCCS(=O)(=O)C(O)CC1CO1 | CCCCS(=O)(=O)C(O)CC1CO1 | true | CCCCC(C)(C)C(C)CC1CC1 | C1CO1 | 208.279 | 49.0586 | 0.3086 | 4 | 1 | 29 | 66.9 |
OC1COC2=NSC(C(=C)C#C)=C12 | C#CC(=C)c1snc2c1C(O)CO2 | false | CCC(C)C1CCC2CCC(C)C21 | c1snc2c1CCO2 | 193.227 | 50.4358 | 1.2153 | 4 | 1 | 20 | 42.35 |
CC1OC(C=O)C1C1=CSC=C1O | CC1OC(C=O)C1c1cscc1O | false | CCC1CC(C)C1C1CCCC1C | c1cc(C2COC2)cs1 | 198.243 | 49.1238 | 1.5235 | 4 | 1 | 23 | 46.53 |
OS(=O)(=O)C(C=C)C(C=O)=CC#C | C#CC=C(C=O)C(C=C)S(=O)(=O)O | false | CCCC(CC)C(CC)C(C)(C)C | 200.215 | 48.5136 | 0.1873 | 3 | 1 | 21 | 71.44 | |
CCC1=NC(=CS1)C(C)(CN)C=C | C=CC(C)(CN)c1csc(CC)n1 | false | CCC1CCC(C(C)(CC)CC)C1 | c1cscn1 | 196.319 | 58.0954 | 2.1079 | 3 | 1 | 29 | 38.91 |
CC1C(OC1C1=CSC(=O)S1)C#C | C#CC1OC(c2csc(=O)s2)C1C | false | CCC1CC(C2CCC(C)C2)C1C | O=c1scc(C2CCO2)s1 | 212.295 | 54.077 | 1.879 | 4 | 0 | 21 | 26.3 |
CC1CC(C)C1S(=O)(=O)C=CC=O | CC1CC(C)C1S(=O)(=O)C=CC=O | true | CCCCC(C)(C)C1C(C)CC1C | C1CCC1 | 202.275 | 50.8568 | 1.1583 | 3 | 0 | 27 | 51.21 |
NC(=S)N(CC=CC=C)C(=O)C#N | C=CC=CCN(C(=O)C#N)C(N)=S | false | CCCCCC(C(C)C)C(C)CC | 195.247 | 53.4484 | 0.32438 | 3 | 1 | 22 | 70.12 | |
CC=CC1CCC(=O)NOS1(=O)=O | CC=CC1CCC(=O)NOS1(=O)=O | true | CCCC1CCC(C)CCC1(C)C | O=C1CCCS(=O)(=O)ON1 | 205.235 | 45.9835 | 0.1025 | 4 | 1 | 24 | 72.47 |
CC1(CN)C2C(O)C1C1=CSC=C21 | CC1(CN)C2c3cscc3C1C2O | false | CCC1(C)C2C(C)C1C1CCCC12 | c1scc2c1C1CC2C1 | 195.287 | 52.9692 | 1.2684 | 3 | 2 | 26 | 46.25 |
C=COC(=C)CC1=NSN=C1C=O | C=COC(=C)Cc1nsnc1C=O | false | CCCC(C)CC1CCCC1CC | c1cnsn1 | 196.231 | 49.4225 | 1.5669 | 5 | 0 | 21 | 52.08 |
CC(CNN=CN)=CNS(C)(=O)=O | CC(=CNS(C)(=O)=O)CNN=CN | false | CCCCCC(C)CCC(C)(C)C | 206.271 | 52.4186 | -1.069 | 4 | 3 | 27 | 96.58 | |
CN1CC2NCC2CC2=NSN=C12 | CN1CC2NCC2Cc2nsnc21 | false | CC1CC2CCC2CC2CCCC12 | C1NC2CNc3nsnc3CC12 | 196.279 | 52.1637 | 0.1184 | 5 | 1 | 25 | 41.05 |
CC12CNC(C1=C)S(=O)(=O)NCC2 | C=C1C2NCC1(C)CCNS2(=O)=O | false | CC1C2CCC1(C)CCCC2(C)C | C=C1C2CCNS(=O)(=O)C1NC2 | 202.279 | 50.5772 | -0.1987 | 3 | 2 | 27 | 58.2 |
CCN=C1N=CNS(=O)(=O)C2CN12 | CCN=C1N=CNS(=O)(=O)C2CN12 | true | CCCC1CCCC(C)(C)C2CC12 | N=C1N=CNS(=O)(=O)C2CN12 | 202.239 | 49.0175 | -1.0347 | 3 | 1 | 23 | 73.9 |
CC1CCC2=C(N1)SC(CN)=C2O | CC1CCc2c(sc(CN)c2O)N1 | false | CCC1CC2CC(C)CCC2C1C | c1cc2c(s1)NCCC2 | 198.291 | 55.2809 | 1.659 | 4 | 3 | 27 | 58.28 |
CC(C=O)C=CN1CCN(C)C1=S | CC(C=O)C=CN1CCN(C)C1=S | true | CCC(C)CCC1CCC(C)C1C | S=C1NCCN1 | 198.291 | 56.302 | 0.8674 | 2 | 0 | 27 | 23.55 |
S=C1NNC(CC#CCC#C)=NN1 | C#CCC#CCC1=NNC(=S)NN1 | false | CCCCCCC1CCC(C)CC1 | S=C1NN=CNN1 | 192.247 | 55.2831 | -0.301 | 3 | 3 | 21 | 48.45 |
N=C1NCC=CCC2=NN1C(=O)S2 | N=C1NCC=CCc2nn1c(=O)s2 | false | CC1CCCCCC2CC(C)C1C2 | N=C1NCC=CCc2nn1c(=O)s2 | 196.235 | 50.3454 | -0.21043 | 5 | 2 | 21 | 70.77 |
CNC=CS(=O)(=O)C#CC1CNC1 | CNC=CS(=O)(=O)C#CC1CNC1 | true | CCCCC(C)(C)CCC1CCC1 | C1CNC1 | 200.263 | 51.2552 | -0.7279 | 4 | 2 | 25 | 58.2 |
CNS(=O)(=O)C1NCC11CN=CN1 | CNS(=O)(=O)C1NCC12CN=CN2 | false | CCC(C)(C)C1CCC12CCCC2 | C1=NCC2(CNC2)N1 | 204.255 | 48.9959 | -2.1648 | 5 | 3 | 25 | 82.59 |
CCC1(C)OCCN(N=C)S1(=O)=O | C=NN1CCOC(C)(CC)S1(=O)=O | false | CCC1CCCC(C)(CC)C1(C)C | O=S1(=O)COCCN1 | 206.267 | 49.8228 | 0.3902 | 4 | 0 | 27 | 58.97 |
OC1=CSC(N1)=NOCC=CC#C | C#CC=CCON=c1[nH]c(O)cs1 | false | CCCCCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 196.231 | 49.8225 | 0.8035 | 4 | 2 | 21 | 57.61 |
CCC(C)(C)CC1=NSN=C1NC | CCC(C)(C)Cc1nsnc1NC | false | CCC1CCCC1CC(C)(C)CC | c1cnsn1 | 199.323 | 57.2317 | 2.5585 | 4 | 1 | 30 | 37.81 |
CCC1(C)CC(C)(NS1(=O)=O)C=C | C=CC1(C)CC(C)(CC)S(=O)(=O)N1 | false | CCC1(C)CC(C)(C)C(C)(CC)C1 | O=S1(=O)CCCN1 | 203.307 | 53.9705 | 1.4229 | 2 | 1 | 30 | 46.17 |
ON1C=NS(=O)(=O)C11CCCCC1 | O=S1(=O)N=CN(O)C12CCCCC2 | false | CC1CCC(C)(C)C12CCCCC2 | O=S1(=O)N=CNC12CCCCC2 | 204.251 | 46.8533 | 0.7097 | 4 | 1 | 25 | 69.97 |
CC1=C(NN)C2CS(=O)(=O)N2N=C1 | CC1=C(NN)C2CS(=O)(=O)N2N=C1 | true | CCC1C(C)CCC2C1CC2(C)C | O=S1(=O)CC2C=CC=NN21 | 202.239 | 47.9289 | -1.2629 | 5 | 2 | 23 | 87.79 |
NC(=CNO)C1=CC=CC(O)=C1Cl | NC(=CNO)c1cccc(O)c1Cl | false | CCCC(C)C1CCCC(C)C1C | c1ccccc1 | 200.625 | 50.2034 | 1.2815 | 4 | 4 | 22 | 78.51 |
CC1C(=C(C)C)C(=C)C=CS1(=O)=O | C=C1C=CS(=O)(=O)C(C)C1=C(C)C | false | CC(C)C1C(C)CCC(C)(C)C1C | C=C1C=CS(=O)(=O)CC1=C | 198.287 | 55.0358 | 2.2096 | 2 | 0 | 27 | 34.14 |
OC1=CN2C(N1)=NN1C=C(Cl)C=C21 | Oc1cn2c(nn3cc(Cl)cc32)[nH]1 | false | CC1CC2CC3CC(C)CC3C2C1 | c1cc2n(c1)nc1[nH]ccn12 | 196.597 | 47.1725 | 1.2741 | 4 | 2 | 18 | 57.73 |
OC1C2CNC1(C#N)S(=O)(=O)C2=C | C=C1C2CNC(C#N)(C2O)S1(=O)=O | false | CCC12CCC(C(C)C1(C)C)C2C | C=C1C2CNC(C2)S1(=O)=O | 200.219 | 43.9033 | -1.27132 | 5 | 2 | 21 | 90.19 |
ClC1=CC=C(CCC#C)C(=O)N=C1 | C#CCCc1ccc(Cl)cnc1=O | false | CCCCC1CCC(C)CCC1C | O=c1cccccn1 | 193.633 | 52.671 | 1.661 | 2 | 0 | 21 | 29.96 |
O=C1C=C(SN1C1=NN=CC1)C#N | N#Cc1cc(=O)n(C2=NN=CC2)s1 | false | CCC1CC(C)C(C2CCCC2)C1 | O=c1ccsn1C1=NN=CC1 | 192.203 | 49.236 | 0.41758 | 6 | 0 | 17 | 70.51 |
CC#CC1NCC11OC=CS1(=O)=O | CC#CC1NCC12OC=CS2(=O)=O | false | CCCC1CCC12CCCC2(C)C | O=S1(=O)C=COC12CNC2 | 199.231 | 47.1165 | -0.406 | 4 | 1 | 22 | 55.4 |
OC(=O)C1OC11CCC(=C)S1(=O)=O | C=C1CCC2(OC2C(=O)O)S1(=O)=O | false | CC(C)C1CC12CCC(C)C2(C)C | C=C1CCC2(CO2)S1(=O)=O | 204.203 | 42.5336 | -0.1116 | 4 | 1 | 21 | 83.97 |
CC1=C(O)SC(C#C)=C1S(O)(=O)=O | C#Cc1sc(O)c(C)c1S(=O)(=O)O | false | CCC1CC(C)C(C)C1C(C)(C)C | c1ccsc1 | 218.255 | 48.4704 | 0.99012 | 4 | 2 | 19 | 74.6 |
NC1=CN2C(=N1)C1CC(O1)S2(=O)=O | Nc1cn2c(n1)C1CC(O1)S2(=O)=O | false | CC1CC2C3CC(C3)C(C)(C)C2C1 | O=S1(=O)C2CC(O2)c2nccn21 | 201.207 | 43.1882 | -0.5557 | 6 | 1 | 20 | 87.21 |
CC1=CC(Cl)=CN1CCOCC=C | C=CCOCCn1cc(Cl)cc1C | false | CCCCCCC1CC(C)CC1C | c1cc[nH]c1 | 199.681 | 55.195 | 2.65252 | 2 | 0 | 27 | 14.16 |
CONC(=O)NC=CCS(C)(=O)=O | CONC(=O)NC=CCS(C)(=O)=O | true | CCCC(C)CCCCC(C)(C)C | 208.239 | 47.5272 | -0.5947 | 4 | 2 | 25 | 84.5 | |
ClC1=C(NC=N)N2C(CC2=C1)C#N | N#CC1Cc2cc(Cl)c(NC=N)n21 | false | CCCC1C(C)CC2CC(CC)C21 | c1cc2n(c1)CC2 | 194.625 | 50.2024 | 1.78125 | 3 | 2 | 20 | 64.6 |
CN1C(C2CN2C1=S)C1=NSC=C1 | CN1C(=S)N2CC2C1c1ccsn1 | false | CC1C(C)C(C2CCCC2)C2CC12 | S=C1NC(c2ccsn2)C2CN12 | 211.315 | 55.71 | 1.0987 | 3 | 0 | 22 | 19.14 |
CC(=C)N1SC2=NC(C)=NC2=C1N | C=C(C)n1sc2nc(C)nc-2c1N | false | CC1CC2CC(C(C)C)C(C)C2C1 | c1nc2c[nH]sc-2n1 | 194.263 | 54.6744 | 1.82562 | 5 | 1 | 23 | 56.73 |
CN(C)C(=N)CC(=O)C1=NC=CS1 | CN(C)C(=N)CC(=O)c1nccs1 | false | CC(C)C(C)CC(C)C1CCCC1 | c1cscn1 | 197.263 | 52.4752 | 1.25477 | 4 | 1 | 24 | 57.05 |
OCC1CCN1C1=NNC(O)=C1Cl | OCC1CCN1c1n[nH]c(O)c1Cl | false | CCC1CCC1C1CCC(C)C1C | c1cc(N2CCC2)n[nH]1 | 203.629 | 48.0993 | 0.3397 | 4 | 3 | 23 | 72.38 |
CC1C2ON=C(C)C2S(=O)(=O)N1O | CC1=NOC2C(C)N(O)S(=O)(=O)C12 | false | CC1CCC2C(C)C(C)C(C)(C)C12 | O=S1(=O)NCC2ON=CC21 | 206.223 | 43.7773 | -0.4472 | 5 | 1 | 23 | 79.2 |
O=C1CC2C(CNC3=C2SC=C3)O1 | O=C1CC2c3sccc3NCC2O1 | false | CC1CC2CCC3CCCC3C2C1 | O=C1CC2c3sccc3NCC2O1 | 195.243 | 50.0467 | 1.5727 | 4 | 1 | 22 | 38.33 |
O=S1(=O)CC=CC2C1N2CC1CN1 | O=S1(=O)CC=CC2C1N2CC1CN1 | true | CC1(C)CCCC2C(CC3CC3)C21 | O=S1(=O)CC=CC2C1N2CC1CN1 | 200.263 | 48.9995 | -1.0469 | 4 | 1 | 25 | 59.09 |
NC(CCCC1=C(N)C=NS1)C=C | C=CC(N)CCCc1sncc1N | false | CCC(C)CCCC1CCCC1C | c1cnsc1 | 197.307 | 57.6368 | 1.5613 | 4 | 2 | 28 | 64.93 |
CC1(C)CNCC2=C1SC(=C2)C#N | CC1(C)CNCc2cc(C#N)sc21 | false | CCC1CC2CCCC(C)(C)C2C1 | c1cc2c(s1)CCNC2 | 192.287 | 53.7667 | 2.00058 | 3 | 1 | 25 | 35.82 |
OC=CC1=CC2=C(NCCC2=O)S1 | O=C1CCNc2sc(C=CO)cc21 | false | CCCC1CC2CCCC(C)C2C1 | O=C1CCNc2sccc21 | 195.243 | 53.419 | 2.2751 | 4 | 2 | 22 | 49.33 |
CNCC(=O)C1(O)C=CNS1(=O)=O | CNCC(=O)C1(O)C=CNS1(=O)=O | true | CCCC(C)C1(C)CCCC1(C)C | O=S1(=O)CC=CN1 | 206.223 | 45.079 | -2.0898 | 5 | 3 | 23 | 95.5 |
CNC1=C(C)N2N=C(C)SC2=C1Cl | CNc1c(Cl)c2sc(C)nn2c1C | false | CCC1C(C)C2CC(C)CC2C1C | c1cc2scnn2c1 | 215.709 | 57.0997 | 2.70774 | 4 | 1 | 23 | 29.33 |
O=C1C2NNS(=O)(=O)C1OC2C#C | C#CC1OC2C(=O)C1NNS2(=O)=O | false | CCC1CC2C(C)C1CCC2(C)C | O=C1C2COC1S(=O)(=O)NN2 | 202.191 | 41.4802 | -2.2802 | 5 | 2 | 19 | 84.5 |
O=S1(=O)CN=C(N1)C=CCC1CC1 | O=S1(=O)CN=C(C=CCC2CC2)N1 | false | CC1(C)CCC(CCCC2CC2)C1 | O=S1(=O)CN=C(C=CCC2CC2)N1 | 200.263 | 50.8385 | 0.6317 | 3 | 1 | 25 | 58.53 |
O=C(C#C)C#CC(=O)S(=O)(=O)C#N | C#CC(=O)C#CC(=O)S(=O)(=O)C#N | false | CCC(C)CCC(C)C(C)(C)CC | 195.155 | 41.1558 | -1.38542 | 5 | 0 | 14 | 92.07 | |
CC(O)CC(CO)C1=C(Cl)C=CS1 | CC(O)CC(CO)c1sccc1Cl | false | CCC(CC(C)C)C1CCCC1C | c1ccsc1 | 220.721 | 55.4536 | 2.2483 | 3 | 2 | 26 | 40.46 |
CC1=C2N(C=NN1)N=CCS2(=O)=O | CC1=C2N(C=NN1)N=CCS2(=O)=O | true | CC1CCCC2CCCC(C)(C)C12 | O=S1(=O)CC=NN2C=NNC=C21 | 200.223 | 48.4455 | -0.5619 | 6 | 1 | 21 | 74.13 |
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