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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(N)C1=NSC(=N1)C1=NOCC1 | CC(N)c1nsc(C2=NOCC2)n1 | false | CC(C)C1CCC(C2CCCC2)C1 | c1nsc(C2=NOCC2)n1 | 198.251 | 49.6174 | 0.6822 | 6 | 1 | 23 | 73.39 |
CC1CNCC(C1)N=C1NSC=N1 | CC1CNCC(N=c2ncs[nH]2)C1 | false | CC1CCCC(CC2CCCC2)C1 | c1nc(=NC2CCCNC2)[nH]s1 | 198.295 | 52.4664 | 0.3699 | 4 | 2 | 27 | 53.07 |
ON=C1NCC(O)C11NCS1(=O)=O | O=S1(=O)CNC12C(=NO)NCC2O | false | CCC1CCC(C)C12CCC2(C)C | N=C1NCCC12NCS2(=O)=O | 207.211 | 42.8845 | -2.59 | 6 | 4 | 22 | 111.02 |
CNC1CS(=O)(=O)C1C(N)=CC=O | CNC1CS(=O)(=O)C1C(N)=CC=O | true | CCCC(C)C1C(CC)CC1(C)C | O=S1(=O)CCC1 | 204.251 | 48.7569 | -1.5871 | 5 | 2 | 25 | 89.26 |
CON(CC#CC=C)C(=S)N(C)C | C=CC#CCN(OC)C(=S)N(C)C | false | CCCCCC(CC)C(C)C(C)C | 198.291 | 57.973 | 0.8857 | 2 | 0 | 27 | 15.71 | |
NC(=S)NC1=CCOCC(=O)CC1 | NC(=S)NC1=CCOCC(=O)CC1 | true | CC(C)CC1CCCCC(C)CC1 | O=C1CCC=CCOC1 | 200.263 | 53.0641 | 0.083 | 3 | 2 | 25 | 64.35 |
CC1(C)CN(CS(N)(=O)=O)CC1=O | CC1(C)CN(CS(N)(=O)=O)CC1=O | true | CC1CC(CC(C)(C)C)CC1(C)C | O=C1CCNC1 | 206.267 | 48.3352 | -0.8567 | 4 | 1 | 27 | 80.47 |
O=C1NNS(=O)(=O)C1C1=CC=CC1 | O=C1NNS(=O)(=O)C1C1=CC=CC1 | true | CC1CCC(C)(C)C1C1CCCC1 | O=C1NNS(=O)(=O)C1C1=CC=CC1 | 200.219 | 45.8262 | -0.7945 | 3 | 2 | 21 | 75.27 |
CC1=CC2=C(S1)C(=CNO)C(N)C2 | Cc1cc2c(s1)C(=CNO)C(N)C2 | false | CCCC1C(C)CC2CC(C)CC21 | C=C1CCc2ccsc21 | 196.275 | 53.6346 | 1.25962 | 4 | 3 | 25 | 58.28 |
NCC1CC1C=NN1SC=CC1=N | N=c1ccsn1N=CC1CC1CN | false | CCC1CC1CCC1CCCC1C | N=c1ccsn1N=CC1CC1 | 196.279 | 52.7051 | 0.45777 | 5 | 2 | 25 | 67.16 |
COC1=C(C(O)C=C)C(N)=C(C)S1 | C=CC(O)c1c(OC)sc(C)c1N | false | CCC(C)C1C(CC)CC(C)C1C | c1ccsc1 | 199.275 | 55.1772 | 1.86672 | 4 | 2 | 26 | 55.48 |
OC1CCN2CC3C2CC1S3(=O)=O | O=S1(=O)C2CC3C1CN3CCC2O | false | CC1CCC2CC3C2CC1C3(C)C | O=S1(=O)C2CCCN3CC1C3C2 | 203.263 | 47.0976 | -1.0091 | 4 | 1 | 26 | 57.61 |
CC12C(CS1(=O)=O)NCC=CC2O | CC12C(O)C=CCNC1CS2(=O)=O | false | CC1CCCCC2CC(C)(C)C12C | O=S1(=O)CC2NCC=CCC21 | 203.263 | 49.1293 | -0.9376 | 4 | 2 | 26 | 66.4 |
CC(N(C)CCN)C1=C(O)C=NS1 | CC(c1sncc1O)N(C)CCN | false | CCCC(C)C(C)C1CCCC1C | c1cnsc1 | 201.295 | 53.8782 | 0.8002 | 5 | 2 | 28 | 62.38 |
O=CC1OCC=C1OC1=CN=NS1 | O=CC1OCC=C1Oc1cnns1 | false | CCC1CCCC1CC1CCCC1 | C1=C(Oc2cnns2)COC1 | 198.203 | 44.424 | 0.3985 | 6 | 0 | 19 | 61.31 |
CCON=CC=CCC1=NN=CS1 | CCON=CC=CCc1nncs1 | false | CCCCCCCCC1CCCC1 | c1nncs1 | 197.263 | 52.871 | 1.6591 | 5 | 0 | 24 | 47.37 |
NC1=NN(C=C2C=CC=C2)C=C1Cl | Nc1nn(C=C2C=CC=C2)cc1Cl | false | CC1CC(CC2CCCC2)CC1C | C1=CC(=Cn2cccn2)C=C1 | 193.637 | 54.2024 | 2.0856 | 3 | 1 | 21 | 43.84 |
CC1(N)CC=CC1(C)CS(N)(=O)=O | CC1(N)CC=CC1(C)CS(N)(=O)=O | true | CC(C)(C)CC1(C)CCCC1(C)C | C1=CCCC1 | 204.295 | 52.4306 | -0.0415 | 3 | 2 | 29 | 86.18 |
ClC1=C(NC=NC1=O)C1CC(=O)O1 | O=C1CC(c2[nH]cnc(=O)c2Cl)O1 | false | CC1CC(C2CCCC(C)C2C)C1 | O=C1CC(c2cc(=O)nc[nH]2)O1 | 200.581 | 43.3177 | 0.4113 | 4 | 1 | 18 | 72.05 |
NC12CC1CNS(=O)(=O)NCC=C2 | NC12C=CCNS(=O)(=O)NCC1C2 | false | CC1(C)CCCCC2(C)CC2CC1 | O=S1(=O)NCC=CC2CC2CN1 | 203.267 | 49.0906 | -1.3024 | 3 | 3 | 26 | 84.22 |
CC=CCCS(=O)(=O)C1(CO)CC1 | CC=CCCS(=O)(=O)C1(CO)CC1 | true | CCCCCC(C)(C)C1(CC)CC1 | C1CC1 | 204.291 | 52.2686 | 0.8923 | 3 | 1 | 29 | 54.37 |
CCC(=C)CCC(N)C1=CC=CS1 | C=C(CC)CCC(N)c1cccs1 | false | CCC(C)CCC(C)C1CCCC1 | c1ccsc1 | 195.331 | 59.9124 | 3.4943 | 2 | 1 | 30 | 26.02 |
CC1OC(=O)C(C)(N)C2=NSN=C12 | CC1OC(=O)C(C)(N)c2nsnc21 | false | CC1CC(C)C(C)(C)C2CCCC12 | O=C1Cc2nsnc2CO1 | 199.235 | 45.9554 | 0.3298 | 6 | 1 | 22 | 78.1 |
NS(=O)(=O)C1=COC2=C1NCC=C2 | NS(=O)(=O)c1coc2c1NCC=C2 | false | CC(C)(C)C1CCC2CCCCC21 | C1=Cc2occc2NC1 | 200.219 | 47.6049 | 0.3657 | 4 | 2 | 21 | 85.33 |
N#CC1C2=CON=C2C2=NSC=C12 | N#CC1c2conc2-c2nscc21 | false | CCC1C2CCCC2C2CCCC12 | c1onc2c1Cc1csnc1-2 | 189.199 | 45.067 | 1.76698 | 5 | 0 | 16 | 62.71 |
CC1=CC2=NC3CC3(C3CC3)N2S1 | CC1=CC2=NC3CC3(C3CC3)N2S1 | true | CC1CC2CC3CC3(C3CC3)C2C1 | C1=CC2=NC3CC3(C3CC3)N2S1 | 192.287 | 54.482 | 2.1872 | 3 | 0 | 25 | 15.6 |
CC=C(C)C1=C(Cl)C(=N)N=CN=N1 | CC=C(C)c1nncnc(=N)c1Cl | false | CCC(C)C1CCCCC(C)C1C | N=c1ccnncn1 | 196.641 | 50.0167 | 1.42767 | 4 | 1 | 22 | 62.52 |
OCC1NC2C(C#C)C1NS2(=O)=O | C#CC1C2NS(=O)(=O)C1NC2CO | false | CCC1CC2C(CC)C1CC2(C)C | O=S1(=O)NC2CNC1C2 | 202.235 | 45.964 | -2.1724 | 4 | 3 | 23 | 78.43 |
CC1N=C(CN)NS(=O)(=O)C1C=C | C=CC1C(C)N=C(CN)NS1(=O)=O | false | CCC1CC(C)C(CC)C(C)(C)C1 | O=S1(=O)CCN=CN1 | 203.267 | 51.9919 | -0.7803 | 4 | 2 | 26 | 84.55 |
NC(=S)N1CCNC(CC1=O)C#N | N#CC1CC(=O)N(C(N)=S)CCN1 | false | CCC1CCCC(C(C)C)C(C)C1 | O=C1CCNCCN1 | 198.251 | 50.5191 | -1.05592 | 4 | 2 | 23 | 82.15 |
S=C1NNCCOC=CN1CC#N | N#CCN1C=COCCNNC1=S | false | CCCC1CCCCCCCC1C | S=C1NC=COCCNN1 | 198.251 | 51.1474 | -0.30752 | 4 | 2 | 23 | 60.32 |
O=C1SN=C2OC3=CCOC3CN12 | O=c1snc2n1CC1OCC=C1O2 | false | CC1CCC2CC3CCCC3CC12 | O=c1snc2n1CC1OCC=C1O2 | 198.203 | 44.825 | -0.0201 | 6 | 0 | 19 | 53.35 |
O=CC=CCNN1C(=O)CNC1=S | O=CC=CCNN1C(=O)CNC1=S | true | CCCCCCC1C(C)CCC1C | O=C1CNC(=S)N1 | 199.235 | 50.6534 | -1.0372 | 4 | 2 | 22 | 61.44 |
NN(CC1=C(OC=C1Cl)C=C)C=O | C=Cc1occ(Cl)c1CN(N)C=O | false | CCC(C)CC1C(C)CCC1CC | c1ccoc1 | 200.625 | 49.6034 | 1.4081 | 3 | 1 | 22 | 59.47 |
CN1C(CC=C)C1C1=CC=C(C)S1 | C=CCC1C(c2ccc(C)s2)N1C | false | CCCC1C(C)C1C1CCC(C)C1 | c1csc(C2CN2)c1 | 193.315 | 58.162 | 2.98772 | 2 | 0 | 28 | 3.01 |
CC(=O)NC(=S)N1CC2CNCC12 | CC(=O)NC(=S)N1CC2CNCC21 | false | CC(C)CC(C)C1CC2CCCC21 | C1NCC2NCC12 | 199.279 | 53.2684 | -0.689 | 3 | 2 | 26 | 44.37 |
CNC(=S)N1OCC2CC12CC=C | C=CCC12CC1CON2C(=S)NC | false | CCCC12CC1CCC2C(C)CC | C1ONC2CC12 | 198.291 | 55.1007 | 1.0727 | 2 | 1 | 27 | 24.5 |
CC1CN(N)S(=O)(=O)C11CCCN1 | CC1CN(N)S(=O)(=O)C12CCCN2 | false | CC1CC(C)C2(CCCC2)C1(C)C | O=S1(=O)NCCC12CCCN2 | 205.283 | 48.9449 | -0.7787 | 4 | 2 | 28 | 75.43 |
CC1=C2C=CCOC=CN1C=C2Cl | Cc1c2c(Cl)cn1C=COCC=C2 | false | CC1CC2CCCCCCC1C2C | C1=Cc2ccn(c2)C=COC1 | 195.649 | 54.495 | 2.92152 | 2 | 0 | 23 | 14.16 |
O=C(C#C)C1=CC2=C(NC(=O)O2)S1 | C#CC(=O)c1cc2oc(=O)[nH]c2s1 | false | CCC(C)C1CC2CC(C)CC2C1 | O=c1[nH]c2sccc2o1 | 193.183 | 47.8752 | 0.9985 | 4 | 1 | 16 | 63.07 |
NC(=S)N1C(=N)C(=O)OC1=CC#C | C#CC=C1OC(=O)C(=N)N1C(N)=S | false | CCCC1CC(C)C(C)C1C(C)C | C=C1NC(=N)C(=O)O1 | 195.203 | 49.3591 | -0.45933 | 4 | 2 | 18 | 79.41 |
OCCC1NC(=S)N2C(O)=CN=C12 | OCCC1NC(=S)n2c(O)cnc21 | false | CCCC1CC(C)C2C(C)CCC12 | S=C1NCc2nccn21 | 199.235 | 49.4673 | -0.2516 | 5 | 3 | 22 | 70.31 |
C=COS(=O)(=O)OCCCC1CN1 | C=COS(=O)(=O)OCCCC1CN1 | true | CCCC(C)(C)CCCCC1CC1 | C1CN1 | 207.251 | 47.1785 | 0.1599 | 5 | 1 | 26 | 74.54 |
NC1=NC(NC2CC3CC3C2)=NS1 | Nc1nc(NC2CC3CC3C2)ns1 | false | CC1CCC(CC2CC3CC3C2)C1 | c1nc(NC2CC3CC3C2)ns1 | 196.279 | 52.5631 | 1.3307 | 5 | 2 | 25 | 63.83 |
C=C(C#N)C1=NC=CC2=C1C=CS2 | C=C(C#N)c1nccc2sccc12 | false | CCC(C)C1CCCC2CCCC21 | c1cc2sccc2cn1 | 186.239 | 54.267 | 2.83308 | 3 | 0 | 19 | 36.68 |
CC(C=O)(C=O)C(=C)C1=CSN=C1 | C=C(c1cnsc1)C(C)(C=O)C=O | false | CCC(C)(CC)C(C)C1CCCC1 | c1cnsc1 | 195.243 | 51.383 | 1.5604 | 4 | 0 | 22 | 47.03 |
CC1C2CS(=O)(=O)C(O)C1(C)C=C2 | CC1C2C=CC1(C)C(O)S(=O)(=O)C2 | false | CC1C2CCC1(C)C(C)C(C)(C)C2 | O=S1(=O)CC2C=CC(C2)C1 | 202.275 | 49.6946 | 0.5616 | 3 | 1 | 27 | 54.37 |
CC1=CC2=C(SC(N)=C2)C=CC1N | CC1=Cc2cc(N)sc2C=CC1N | false | CC1CC2CCC(C)C(C)CC2C1 | C1=Cc2ccsc2C=CC1 | 192.287 | 59.3918 | 2.0877 | 3 | 2 | 25 | 52.04 |
CN1CC=C2C(N)CCCN2C1=S | CN1CC=C2C(N)CCCN2C1=S | true | CC1CCC2C(C)CCCC2C1C | S=C1NCC=C2CCCCN12 | 197.307 | 57.2264 | 0.5237 | 2 | 1 | 28 | 32.5 |
CC12CC(C3C(C1)N3C(N)=S)C2=O | CC12CC(C1=O)C1C(C2)N1C(N)=S | false | CC(C)C1C2CC3(C)CC(C21)C3C | O=C1C2CC3NC3C1C2 | 196.275 | 52.0384 | 0.2818 | 2 | 1 | 25 | 46.1 |
CC1CC2(C1ONS2(=O)=O)C(N)=N | CC1CC2(C(=N)N)C1ONS2(=O)=O | false | CC1CC2(C(C)C)C1CCC2(C)C | O=S1(=O)NOC2CCC21 | 205.239 | 45.3546 | -1.06583 | 4 | 3 | 24 | 105.27 |
O=S1(=O)C2OCC3CC4NC2C1C34 | O=S1(=O)C2OCC3CC4NC2C1C34 | true | CC1(C)C2CCC3CC4CC2C1C34 | O=S1(=O)C2OCC3CC4NC2C1C34 | 201.247 | 44.7565 | -0.8838 | 4 | 1 | 24 | 55.4 |
CN1NCC(=O)CCNCS1(=O)=O | CN1NCC(=O)CCNCS1(=O)=O | true | CC1CCCCC(C)(C)C(C)CC1 | O=C1CCNCS(=O)(=O)NNC1 | 207.255 | 47.1792 | -1.7275 | 5 | 2 | 26 | 78.51 |
CC(=C)C=NN=C1NC=C(S1)C#C | C#Cc1c[nH]c(=NN=CC(=C)C)s1 | false | CCC1CCC(CCCC(C)C)C1 | N=c1[nH]ccs1 | 191.259 | 55.4737 | 1.5201 | 3 | 1 | 22 | 40.51 |
NCC1COC1C1=CNS(=O)(=O)C1 | NCC1COC1C1=CNS(=O)(=O)C1 | true | CCC1CCC1C1CCC(C)(C)C1 | O=S1(=O)CC(C2CCO2)=CN1 | 204.251 | 47.2899 | -1.223 | 4 | 2 | 25 | 81.42 |
O=CC=C1NC(=O)N2C=CSC2=N1 | O=CC=C1N=C2SC=CN2C(=O)N1 | false | CCCC1CC(C)C2CCCC2C1 | C=C1N=C2SC=CN2C(=O)N1 | 195.203 | 48.6837 | 0.6259 | 4 | 1 | 18 | 61.77 |
CC(C)C1(CN)CN(C=C)S1(=O)=O | C=CN1CC(CN)(C(C)C)S1(=O)=O | false | CCC1CC(CC)(C(C)C)C1(C)C | O=S1(=O)CCN1 | 204.295 | 52.4462 | 0.1288 | 3 | 1 | 29 | 63.4 |
CCC1CN2SC(O)=C(C)C2=NO1 | CCC1CN2SC(O)=C(C)C2=NO1 | true | CCC1CCC2C(C1)CC(C)C2C | C1=CC2=NOCCN2S1 | 200.263 | 52.2248 | 1.862 | 5 | 1 | 25 | 45.06 |
CNC(=S)N1CCC2=CNC(=O)N12 | CNC(=S)N1CCc2c[nH]c(=O)n21 | false | CCC(C)C1CCC2CCC(C)C21 | O=c1[nH]cc2n1NCC2 | 198.251 | 53.4984 | -0.8252 | 3 | 2 | 23 | 53.06 |
CC(N)CN(C)C1=NSC(C)=C1N | Cc1snc(N(C)CC(C)N)c1N | false | CC(C)CC(C)C1CCC(C)C1C | c1cnsc1 | 200.311 | 58.1828 | 0.81712 | 5 | 2 | 29 | 68.17 |
CC#CCCN=C1CNC(=S)N1N | CC#CCCN=C1CNC(=S)N1N | true | CCCCCCC1CCC(C)C1C | N=C1CNC(=S)N1 | 196.279 | 56.9961 | -0.1379 | 3 | 2 | 25 | 53.65 |
O=S1(=O)C2CC3COC1CCC2N3 | O=S1(=O)C2CCC3NC(CO2)CC31 | false | CC1(C)C2CCC3CC(CC2)C1C3 | O=S1(=O)C2CCC3NC(CO2)CC31 | 203.263 | 47.0105 | -0.3496 | 4 | 1 | 26 | 55.4 |
N=CNS(=O)(=O)CCC=NOC=O | N=CNS(=O)(=O)CCC=NOC=O | true | CCCCCCCC(C)(C)CCC | 207.211 | 45.9642 | -0.93823 | 6 | 2 | 22 | 108.68 | |
CN=C(N)CC(=C)NS(=O)(=O)CN | C=C(CC(N)=NC)NS(=O)(=O)CN | false | CCC(C)CC(C)CC(C)(C)CC | 206.271 | 52.4133 | -1.2872 | 4 | 3 | 27 | 110.57 | |
CNCC1=CC2=C(SN=N2)N(C)C1 | CNCC1=Cc2nnsc2N(C)C1 | false | CCCC1CC(C)C2CCCC2C1 | C1=Cc2nnsc2NC1 | 196.279 | 55.0827 | 0.5907 | 5 | 1 | 25 | 41.05 |
CNS(=O)(=O)C1(C)CC2=CN=CN12 | CNS(=O)(=O)C1(C)Cc2cncn21 | false | CCC(C)(C)C1(C)CC2CCCC21 | c1ncn2c1CC2 | 201.251 | 47.5585 | -0.3389 | 4 | 1 | 24 | 63.99 |
OC1CC(O)S(=O)(=O)C(=C)C(=O)C1 | C=C1C(=O)CC(O)CC(O)S1(=O)=O | false | CC1CC(C)C(C)C(C)(C)C(C)C1 | C=C1C(=O)CCCCS1(=O)=O | 206.219 | 44.3144 | -1.0429 | 5 | 2 | 23 | 91.67 |
COC1CC2=NNC(S2)=NCCO1 | COC1CC2=NNC(=NCCO1)S2 | false | CCC1CCCCC2CCC(C1)C2 | C1COCCC2=NNC(=N1)S2 | 201.251 | 51.8297 | 0.3851 | 6 | 1 | 24 | 55.21 |
OCC1=CCCC(CS(O)(=O)=O)=C1 | O=S(=O)(O)CC1=CC(CO)=CCC1 | false | CCC1CCCC(CC(C)(C)C)C1 | C1=CCCC=C1 | 204.247 | 48.9014 | 0.5131 | 3 | 2 | 25 | 74.6 |
CC=C1C2=CN(O)OC2=NS1(=O)=O | CC=C1C2=CN(O)OC2=NS1(=O)=O | true | CCC1C2CC(C)CC2CC1(C)C | C=C1C2=CNOC2=NS1(=O)=O | 202.191 | 42.9053 | 0.1524 | 5 | 1 | 19 | 79.2 |
CCC1=NOC2C(C=O)S(=O)(=O)C12 | CCC1=NOC2C(C=O)S(=O)(=O)C12 | true | CCC1CCC2C(CC)C(C)(C)C12 | O=S1(=O)CC2ON=CC21 | 203.219 | 45.1588 | -0.4843 | 5 | 0 | 22 | 72.8 |
CCC1C2C(ONS2(=O)=O)C1(C)N | CCC1C2C(ONS2(=O)=O)C1(C)N | true | CCC1C2C(CCC2(C)C)C1(C)C | O=S1(=O)NOC2CCC21 | 206.267 | 47.0899 | -0.6546 | 4 | 2 | 27 | 81.42 |
COC(C#N)C(C=C)C1=CC=NS1 | C=CC(c1ccns1)C(C#N)OC | false | CCC(CC)C(CC)C1CCCC1 | c1cnsc1 | 194.259 | 51.462 | 1.95128 | 4 | 0 | 23 | 45.91 |
CC1C(OS1(=O)=O)C(=C)CC(C)=O | C=C(CC(C)=O)C1OS(=O)(=O)C1C | false | CC(C)CC(C)C1CC(C)(C)C1C | O=S1(=O)CCO1 | 204.247 | 47.6928 | 0.6388 | 4 | 0 | 25 | 60.44 |
NN1CCC(O)C(O)CNS1(=O)=O | NN1CCC(O)C(O)CNS1(=O)=O | true | CC1CCC(C)C(C)(C)CCC1C | O=S1(=O)NCCCCCN1 | 211.243 | 44.4465 | -2.878 | 5 | 4 | 26 | 115.89 |
CNC1CC(N)CC2=NSN=C2C1 | CNC1Cc2nsnc2CC(N)C1 | false | CCC1CC(C)CC2CCCC2C1 | C1CCc2nsnc2CC1 | 198.295 | 52.7571 | -0.0579 | 5 | 2 | 27 | 63.83 |
CC#CC(C1CCNC1)S(O)(=O)=O | CC#CC(C1CCNC1)S(=O)(=O)O | false | CCCC(C1CCCC1)C(C)(C)C | C1CCNC1 | 203.263 | 49.7633 | -0.1244 | 3 | 2 | 26 | 66.4 |
CCC12CC1CN1C(O)=CSC1=N2 | CCC12CC1CN1C(O)=CSC1=N2 | true | CCC12CC3CCC(C)C3CC1C2 | C1=CN2CC3CC3N=C2S1 | 196.275 | 53.5728 | 1.9304 | 4 | 1 | 25 | 35.83 |
OC=C1C=CC2=C1OC(C=C)=C2Cl | C=Cc1oc2c(c1Cl)C=CC2=CO | false | CCC1CC2C(CC)CCC2C1C | C=C1C=Cc2ccoc21 | 194.617 | 53.4488 | 3.5017 | 2 | 1 | 20 | 33.37 |
CCN(NC1CC1N)C(=S)NOC | CCN(NC1CC1N)C(=S)NOC | true | CCCC(C)C(CC)CC1CC1C | C1CC1 | 204.299 | 54.6388 | -0.6516 | 4 | 3 | 29 | 62.55 |
CC(CCCN1CC1)OS(N)(=O)=O | CC(CCCN1CC1)OS(N)(=O)=O | true | CC(CCCC1CC1)CC(C)(C)C | C1CN1 | 208.283 | 49.3282 | -0.3092 | 4 | 1 | 29 | 72.4 |
CCCC1COC(=C1)C1=CC=NS1 | CCCC1C=C(c2ccns2)OC1 | false | CCCC1CCC(C2CCCC2)C1 | C1=C(c2ccns2)OCC1 | 195.287 | 54.441 | 2.9305 | 3 | 0 | 26 | 22.12 |
COC1=C(NC(CN)C#C)N=CS1 | C#CC(CN)Nc1ncsc1OC | false | CCC(CC)CC1CCCC1CC | c1cscn1 | 197.263 | 53.9641 | 0.5241 | 5 | 2 | 24 | 60.17 |
CC1=CCN2C1C(=NO)N(N)C2=S | CC1=CCN2C(=S)N(N)C(=NO)C12 | false | CCC1C(C)C(C)C2CCC(C)C12 | N=C1NC(=S)N2CC=CC12 | 198.251 | 52.0969 | -0.1212 | 4 | 2 | 23 | 65.09 |
CC(=O)C(COC1=NSN=N1)C#C | C#CC(COc1nnsn1)C(C)=O | false | CCC(CCC1CCCC1)C(C)C | c1nnsn1 | 197.219 | 46.203 | 0.1503 | 6 | 0 | 20 | 64.97 |
OC1CCC2=CSN=C2CCC1O | OC1CCc2csnc2CCC1O | false | CC1CCC2CCCC2CCC1C | c1snc2c1CCCCCC2 | 199.275 | 50.7696 | 0.7437 | 4 | 2 | 26 | 53.35 |
CC(O)(C(O)C#C)C(=N)NC(N)=S | C#CC(O)C(C)(O)C(=N)NC(N)=S | false | CCC(C)C(C)(C)C(C)CC(C)C | 201.251 | 53.1114 | -1.45803 | 4 | 5 | 24 | 102.36 | |
CNC1CC1C1CC(C#C)S1(=O)=O | C#CC1CC(C2CC2NC)S1(=O)=O | false | CCC1CC1C1CC(CC)C1(C)C | O=S1(=O)CCC1C1CC1 | 199.275 | 50.9005 | -0.2168 | 3 | 1 | 26 | 46.17 |
CCCNC1=C(C)C(Cl)=C(CO)N1 | CCCNc1[nH]c(CO)c(Cl)c1C | false | CCCCC1CC(CC)C(C)C1C | c1cc[nH]c1 | 202.685 | 55.2432 | 2.29072 | 2 | 3 | 28 | 48.05 |
CC1C2CC1N(O)S(=O)(=O)COC2 | CC1C2COCS(=O)(=O)N(O)C1C2 | false | CC1C2CCCC(C)(C)C(C)C1C2 | O=S1(=O)COCC2CC(C2)N1 | 207.251 | 44.4233 | 0.0197 | 4 | 1 | 26 | 66.84 |
CC1=C(CO)CN2C=C(Cl)C(Cl)=C12 | CC1=C(CO)Cn2cc(Cl)c(Cl)c21 | false | CCC1CC2CC(C)C(C)C2C1C | C1=Cc2cccn2C1 | 218.083 | 54.1318 | 2.5743 | 2 | 1 | 22 | 25.16 |
CCC(C)(CN)C(CO)S(O)(=O)=O | CCC(C)(CN)C(CO)S(=O)(=O)O | false | CCC(C(C)(C)C)C(C)(CC)CC | 211.283 | 49.8748 | -0.3899 | 4 | 3 | 30 | 100.62 | |
CC1COC(=CNO)C2=C1SC=C2 | CC1COC(=CNO)c2ccsc21 | false | CCCC1CCC(C)C2CCCC12 | C=C1OCCc2sccc21 | 197.259 | 51.5852 | 2.159 | 4 | 2 | 24 | 41.49 |
CC1C2CCC(CN2)ONS1(=O)=O | CC1C2CCC(CN2)ONS1(=O)=O | true | CC1C2CCC(CC2)CCC1(C)C | O=S1(=O)CC2CCC(CN2)ON1 | 206.267 | 47.4152 | -0.6399 | 4 | 2 | 27 | 67.43 |
CCN1C=NCCS(=O)(=O)C1=CN | CCN1C=NCCS(=O)(=O)C1=CN | true | CCC1CCCCC(C)(C)C1CC | C=C1NC=NCCS1(=O)=O | 203.267 | 51.7962 | -0.4774 | 5 | 1 | 26 | 75.76 |
C1CC2=C(N=CN2)C2=C(O1)SC=N2 | c1nc2c([nH]1)CCOc1scnc1-2 | false | C1CC2CCCC2C2CCCC2C1 | c1nc2c([nH]1)CCOc1scnc1-2 | 193.231 | 48.8947 | 1.4681 | 4 | 1 | 20 | 50.8 |
CC1=NN=C(S1)C#CCC1(C)CC1 | Cc1nnc(C#CCC2(C)CC2)s1 | false | CC1CCC(CCCC2(C)CC2)C1 | C(#Cc1nncs1)CC1CC1 | 192.287 | 53.482 | 2.38822 | 3 | 0 | 25 | 25.78 |
CNC1=C(Cl)C=C2OC=CC2=C1Cl | CNc1c(Cl)cc2occc2c1Cl | false | CCC1C(C)CC2CCCC2C1C | c1ccc2occc2c1 | 216.067 | 55.7807 | 3.7813 | 2 | 1 | 20 | 25.17 |
CC1(C)C=C(CC1C=O)NC(N)=S | CC1(C)C=C(NC(N)=S)CC1C=O | false | CCC1CC(CC(C)C)CC1(C)C | C1=CCCC1 | 198.291 | 55.9561 | 0.9485 | 2 | 2 | 27 | 55.12 |
NC=NNS(=O)(=O)C(CO)CCO | NC=NNS(=O)(=O)C(CO)CCO | true | CCCCC(C)(C)C(CC)CCC | 211.243 | 47.3115 | -2.4489 | 5 | 4 | 26 | 125.01 |
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