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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CON1NC(SC1=N)=NC(C)C=C | C=CC(C)N=c1[nH]n(OC)c(=N)s1 | false | CCC(C)CC1CC(C)C(CC)C1 | N=c1[nH][nH]c(=N)s1 | 200.267 | 50.2404 | -0.10923 | 5 | 2 | 25 | 66.16 |
C=NN1C2CCCC=CC2NC1=S | C=NN1C(=S)NC2C=CCCCC21 | false | CCC1C(C)CC2CCCCCC21 | S=C1NC2C=CCCCC2N1 | 195.291 | 57.6887 | 1.2694 | 2 | 1 | 26 | 27.63 |
CC(CC=CCC1=CC=NS1)=NN | CC(CC=CCc1ccns1)=NN | false | CCC(C)CCCCC1CCCC1 | c1cnsc1 | 195.291 | 56.8714 | 1.9665 | 4 | 1 | 26 | 51.27 |
CC12CNC1C1=C(N2)N=C(S1)C=O | CC12CNC1c1sc(C=O)nc1N2 | false | CCC1CC2CC3(C)CCC3C2C1 | c1nc2c(s1)C1NCC1N2 | 195.247 | 50.2729 | 0.7841 | 5 | 2 | 22 | 54.02 |
O=S1(=O)CNC2C3NC4CC3CC124 | O=S1(=O)CNC2C3NC4CC3CC421 | false | CC1(C)CCC2C3CC4CC3CC421 | O=S1(=O)CNC2C3NC4CC3CC421 | 200.263 | 46.8772 | -1.1667 | 4 | 2 | 25 | 58.2 |
CN=C(C1CCCS1(=O)=O)N(C)O | CN=C(C1CCCS1(=O)=O)N(C)O | true | CCC(C(C)C)C1CCCC1(C)C | O=S1(=O)CCCC1 | 206.267 | 49.7173 | -0.0871 | 4 | 1 | 27 | 69.97 |
CCOC1=NC=C(S1)N1CCC1C | CCOc1ncc(N2CCC2C)s1 | false | CCCC1CCC(C2CCC2C)C1 | c1ncc(N2CCC2)s1 | 198.291 | 54.708 | 2.1404 | 4 | 0 | 27 | 25.36 |
NC(=S)N1C=CC23CNCC2CN13 | NC(=S)N1C=CC23CNCC2CN13 | true | CC(C)C1CCC23CCCC2CC13 | C1=CC23CNCC2CN3N1 | 196.279 | 53.5611 | -0.7519 | 3 | 2 | 25 | 44.53 |
OC12COC1C1CN1C1=NSC=C21 | OC12COC1C1CN1c1nscc12 | false | CC12CCC1C1CC1C1CCCC12 | c1snc2c1C1COC1C1CN21 | 196.231 | 46.8848 | -0.0683 | 5 | 1 | 21 | 45.36 |
OC1C2CCON3C(CS3(=O)=O)C12 | O=S1(=O)CC2C3C(O)C3CCON21 | false | CC1C2CCCC3C(CC3(C)C)C12 | O=S1(=O)CC2C3CC3CCON21 | 205.235 | 42.9696 | -1.0574 | 4 | 1 | 24 | 66.84 |
CNC=C1CCOC(C=C)S1(=O)=O | C=CC1OCCC(=CNC)S1(=O)=O | false | CCCC1CCCC(CC)C1(C)C | C=C1CCOCS1(=O)=O | 203.263 | 50.6165 | 0.3944 | 4 | 1 | 26 | 55.4 |
CC(C#C)(C#N)C1=CC=C(S1)C=O | C#CC(C)(C#N)c1ccc(C=O)s1 | false | CCC1CCC(C(C)(CC)CC)C1 | c1ccsc1 | 189.239 | 51.5045 | 1.97508 | 3 | 0 | 20 | 40.86 |
C=CC12NC3=C(SN=N3)C1OC2=O | C=CC12Nc3nnsc3C1OC2=O | false | CCC12CC3CCCC3C1CC2C | O=C1OC2c3snnc3NC12 | 195.203 | 45.2927 | 0.4863 | 6 | 1 | 18 | 64.11 |
OS(=O)(=O)C12CC3C1CCOC3C2 | O=S(=O)(O)C12CC3OCCC1C3C2 | false | CC(C)(C)C12CC3CCCC1C3C2 | C1CC2C3CC(O1)C2C3 | 204.247 | 44.8506 | 0.4417 | 3 | 1 | 25 | 63.6 |
CN(C)CC(C)=NN1SC(=O)C=N1 | CC(CN(C)C)=Nn1ncc(=O)s1 | false | CC(C)CC(C)CC1CCC(C)C1 | O=c1cn[nH]s1 | 200.267 | 53.435 | 0.0904 | 6 | 0 | 25 | 50.49 |
CC1=CCN=C2N1SC(CN)=C2Cl | CC1=CCN=C2C(Cl)=C(CN)SN12 | false | CCC1CC2C(C)CCCC2C1C | C1=CN2SC=CC2=NC1 | 215.709 | 57.4224 | 1.6752 | 4 | 1 | 23 | 41.62 |
C=C1OCCC1S(=O)(=O)COC=O | C=C1OCCC1S(=O)(=O)COC=O | true | CCCCC(C)(C)C1CCCC1C | C=C1CCCO1 | 206.219 | 44.4328 | -0.1657 | 5 | 0 | 23 | 69.67 |
COC1CCS(=O)(=O)NCC(=O)C1 | COC1CCS(=O)(=O)NCC(=O)C1 | true | CCC1CCC(C)(C)CCC(C)C1 | O=C1CCCCS(=O)(=O)NC1 | 207.251 | 46.8275 | -0.7163 | 4 | 1 | 26 | 72.47 |
CN1C2C1C1=C(SC(CN)=N1)C2=C | C=C1c2sc(CN)nc2C2C1N2C | false | CCC1CC2C(C)C3C(C)C3C2C1 | C=C1c2scnc2C2NC12 | 193.275 | 53.3314 | 0.9837 | 4 | 1 | 24 | 41.92 |
N=C1NC=CC2=CC=C(NC1=O)S2 | N=c1[nH]ccc2ccc([nH]c1=O)s2 | false | CC1CCCC2CCC(C2)CC1C | N=c1[nH]ccc2ccc([nH]c1=O)s2 | 193.231 | 51.4651 | 0.95937 | 3 | 3 | 20 | 72.5 |
NCCC1=CC(=CC1)C1=CSC=N1 | NCCC1=CC(c2cscn2)=CC1 | false | CCCC1CCC(C2CCCC2)C1 | C1=CC(c2cscn2)=CC1 | 192.287 | 56.4624 | 2.2054 | 3 | 1 | 25 | 38.91 |
NN(C=O)C1=C(NC(=O)S1)C1CC1 | NN(C=O)c1sc(=O)[nH]c1C1CC1 | false | CCC(C)C1CC(C)CC1C1CC1 | O=c1[nH]c(C2CC2)cs1 | 199.235 | 49.6451 | 0.1503 | 4 | 2 | 22 | 79.19 |
NC1=CSC2=C1N=C1C=C(O)SN21 | Nc1csc2c1nc1cc(O)sn12 | false | CC1CC2CC3C(C)CCC3C2C1 | c1cc2nc3ccsn3c2s1 | 211.271 | 54.5292 | 1.8983 | 6 | 2 | 18 | 63.55 |
O=C1NC(=S)N2NC(C=CC12)C#C | C#CC1C=CC2C(=O)NC(=S)N2N1 | false | CCC1CCC2C(C)CC(C)C2C1 | O=C1NC(=S)N2NCC=CC12 | 193.231 | 51.2644 | -0.8521 | 3 | 2 | 20 | 44.37 |
NC1C#CC(O)CCC2=NN=C1S2 | NC1C#CC(O)CCc2nnc1s2 | false | CC1CCC2CCC(C2)C(C)CC1 | C1#CCc2nnc(s2)CCC1 | 195.247 | 48.9412 | -0.1516 | 5 | 2 | 22 | 72.03 |
N=C1NC=C(NCCC=CC#C)S1 | C#CC=CCCNc1c[nH]c(=N)s1 | false | CCCCCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 193.275 | 55.6041 | 1.54707 | 3 | 3 | 24 | 51.67 |
O=C1C2CC1(C#N)C1=C(O2)SN=N1 | N#CC12CC(Oc3snnc31)C2=O | false | CCC12CC(CC3CCCC31)C2C | O=C1C2CC1c1nnsc1O2 | 193.187 | 41.24 | 0.03328 | 6 | 0 | 16 | 75.87 |
OCC#CC(O)CC1=NC=C(O)S1 | OCC#CC(O)Cc1ncc(O)s1 | false | CCCCC(C)CC1CCC(C)C1 | c1cscn1 | 199.231 | 48.3514 | -0.2522 | 5 | 3 | 22 | 73.58 |
NC1=C(SC(COCCO)=N1)C#C | C#Cc1sc(COCCO)nc1N | false | CCCCCC1CC(C)C(CC)C1 | c1cscn1 | 198.247 | 51.2032 | 0.2155 | 5 | 2 | 23 | 68.37 |
CC1OC(=N)NC1(CO)S(N)(=O)=O | CC1OC(=N)NC1(CO)S(N)(=O)=O | true | CCC1(C(C)(C)C)CC(C)CC1C | N=C1NCCO1 | 209.227 | 44.3334 | -2.09343 | 5 | 4 | 24 | 125.5 |
C=C1CON(CC2COC2)S1(=O)=O | C=C1CON(CC2COC2)S1(=O)=O | true | CC1CCC(CC2CCC2)C1(C)C | C=C1CON(CC2COC2)S1(=O)=O | 205.235 | 45.0268 | -0.2765 | 4 | 0 | 24 | 55.84 |
COC1C2=C(SC=C2C1(C)N)C#C | C#Cc1scc2c1C(OC)C2(C)N | false | CCC1CCC2C1C(CC)C2(C)C | c1scc2c1CC2 | 193.271 | 53.5434 | 1.6044 | 3 | 1 | 24 | 35.25 |
CC12NCC3C1NC2C1=C3C=NS1 | CC12NCC3c4cnsc4C1NC32 | false | CC12CCC3C4CCCC4C1CC32 | c1nsc2c1C1CNC3C2NC13 | 193.275 | 50.9274 | 0.6151 | 4 | 2 | 24 | 36.95 |
CNC12CCC=C1CNCS2(=O)=O | CNC12CCC=C1CNCS2(=O)=O | true | CCC12CCCC1CCCC2(C)C | O=S1(=O)CNCC2=CCCC21 | 202.279 | 50.8972 | -0.4022 | 4 | 2 | 27 | 58.2 |
CC1CC2C1S(=O)(=O)C(O)C2C=C | C=CC1C2CC(C)C2S(=O)(=O)C1O | false | CCC1C2CC(C)C2C(C)(C)C1C | O=S1(=O)CCC2CCC21 | 202.275 | 49.6726 | 0.56 | 3 | 1 | 27 | 54.37 |
CN1CS(=O)(=O)C=COC(C=O)=C1 | CN1C=C(C=O)OC=CS(=O)(=O)C1 | false | CCC1CCCC(C)(C)CC(C)C1 | O=S1(=O)C=COC=CNC1 | 203.219 | 45.9218 | -0.1678 | 5 | 0 | 22 | 63.68 |
O=C1C=CS(=O)(=O)C2(CN2)C2NC12 | O=C1C=CS(=O)(=O)C2(CN2)C2NC12 | true | CC1CCC(C)(C)C2(CC2)C2CC12 | O=C1C=CS(=O)(=O)C2(CN2)C2NC12 | 200.219 | 44.5122 | -1.8625 | 5 | 2 | 21 | 95.09 |
S=C1NNC2CC2C2C3NC3CN12 | S=C1NNC2CC2C2C3NC3CN12 | true | CC1CCC2CC2C2C1CC1CC12 | S=C1NNC2CC2C2C3NC3CN12 | 196.279 | 51.9701 | -1.2078 | 3 | 3 | 25 | 49.24 |
CC1COC(=C1)C1=C(O)C(=O)SN1 | CC1C=C(c2[nH]sc(=O)c2O)OC1 | false | CC1CCC(C2CCC(C)C2C)C1 | O=c1cc(C2=CCCO2)[nH]s1 | 199.231 | 49.6975 | 1.1492 | 4 | 2 | 22 | 62.32 |
O=CC1OCC2OC3=C(SC=N3)C12 | O=CC1OCC2Oc3ncsc3C12 | false | CCC1CCC2CC3CCCC3C12 | c1nc2c(s1)C1COCC1O2 | 197.215 | 45.075 | 0.5854 | 5 | 0 | 20 | 48.42 |
CNC1=CSC=C1CNN=CNO | CNc1cscc1CNN=CNO | false | CCCCCCC1CCCC1CC | c1ccsc1 | 200.267 | 54.1196 | 0.8015 | 5 | 4 | 25 | 68.68 |
O=CC1COC1C1=CCNS1(=O)=O | O=CC1COC1C1=CCNS1(=O)=O | true | CCC1CCC1C1CCCC1(C)C | O=S1(=O)NCC=C1C1CCO1 | 203.219 | 44.2995 | -0.9828 | 4 | 1 | 22 | 72.47 |
CCC1CN1N=C1NC=C(S1)N=O | CCC1CN1N=c1[nH]cc(N=O)s1 | false | CCC1CCC(CC2CC2CC)C1 | c1csc(=NN2CC2)[nH]1 | 198.251 | 50.4727 | 1.384 | 5 | 1 | 23 | 60.59 |
CC12C3CC(COS(=O)(=O)C13)C2=O | CC12C(=O)C3COS(=O)(=O)C1C2C3 | false | CC1C2CCC(C)(C)C3C(C2)C13C | O=C1C2COS(=O)(=O)C3C(C2)C13 | 202.231 | 43.3708 | -0.0599 | 4 | 0 | 23 | 60.44 |
CC1C=CS(=O)(=O)NN=C(C)C1=O | CC1=NNS(=O)(=O)C=CC(C)C1=O | false | CC1CCC(C)(C)CCC(C)C1C | O=C1C=NNS(=O)(=O)C=CC1 | 202.235 | 48.4755 | 0.0142 | 4 | 1 | 23 | 75.6 |
CCC1NC1C(CO)C1=NSN=N1 | CCC1NC1C(CO)c1nnsn1 | false | CCC1CC1C(CC)C1CCCC1 | C1NC1Cc1nnsn1 | 200.267 | 48.5335 | -0.2406 | 6 | 2 | 25 | 80.84 |
O=S1(=O)OCC23CCC4(CN4)C2N13 | O=S1(=O)OCC23CCC4(CN4)C2N31 | false | CC1(C)CCC23CCC4(CC4)C2C13 | O=S1(=O)OCC23CCC4(CN4)C2N31 | 202.235 | 43.1975 | -1.1798 | 4 | 1 | 23 | 68.32 |
CC1OC(=C)C=C1C1=CC(=O)NS1 | C=C1C=C(c2cc(=O)[nH]s2)C(C)O1 | false | CC1CCC(C2CC(C)CC2C)C1 | C=C1C=C(c2cc(=O)[nH]s2)CO1 | 195.243 | 52.6037 | 1.7522 | 3 | 1 | 22 | 42.09 |
CC1NC(C1CCC#N)S(O)(=O)=O | CC1NC(S(=O)(=O)O)C1CCC#N | false | CCCCC1C(C)CC1C(C)(C)C | C1CNC1 | 204.251 | 46.2713 | 0.11198 | 4 | 2 | 25 | 90.19 |
CC1CN(C1=O)C1=NSN=C1C#C | C#Cc1nsnc1N1CC(C)C1=O | false | CCC1CCCC1C1CC(C)C1C | O=C1CCN1c1cnsn1 | 193.231 | 49.361 | 0.5021 | 4 | 0 | 20 | 46.09 |
CC(C)NNC(=O)CC1=CC=NS1 | CC(C)NNC(=O)Cc1ccns1 | false | CC(C)CCC(C)CC1CCCC1 | c1cnsc1 | 199.279 | 52.2324 | 0.7148 | 4 | 2 | 26 | 54.02 |
ClC1=C2CC3(CN3)CN2C=NC1=O | O=c1ncn2c(c1Cl)CC1(CN1)C2 | false | CC1CCC2CC3(CC3)CC2C1C | O=c1cc2n(cn1)CC1(CN1)C2 | 197.625 | 47.9447 | -0.2052 | 4 | 1 | 21 | 56.83 |
CC(C)C1CN2C(=S)N(O)CC2=N1 | CC(C)C1CN2C(=S)N(O)CC2=N1 | true | CC(C)C1CC2CC(C)C(C)C2C1 | S=C1NCC2=NCCN12 | 199.279 | 53.8575 | 0.7148 | 3 | 1 | 26 | 39.07 |
CC=NNCCCC1=C(N)C=NS1 | CC=NNCCCc1sncc1N | false | CCCCCCCC1CCCC1C | c1cnsc1 | 198.295 | 57.0161 | 1.2532 | 5 | 2 | 27 | 63.3 |
CCC(CCCNC)NC(=S)NO | CCC(CCCNC)NC(=S)NO | true | CCCCCC(CC)CC(C)CC | 205.327 | 57.8956 | 0.6179 | 3 | 4 | 32 | 56.32 | |
CC1CCC1(OC1=CN=CS1)C=O | CC1CCC1(C=O)Oc1cncs1 | false | CCC1(CC2CCCC2)CCC1C | c1ncc(OC2CCC2)s1 | 197.259 | 49.935 | 1.8895 | 4 | 0 | 24 | 39.19 |
CC1C2(C)CCC(C2CO)S1(=O)=O | CC1C2(C)CCC(C2CO)S1(=O)=O | true | CCC1C2CCC1(C)C(C)C2(C)C | O=S1(=O)CC2CCC1C2 | 204.291 | 50.0866 | 0.5805 | 3 | 1 | 29 | 54.37 |
CC1(C)C#CCCCC2=CC=C1S2 | CC1(C)C#CCCCc2ccc1s2 | false | CC1(C)CCCCCC2CCC1C2 | C1#CCc2ccc(s2)CCC1 | 190.311 | 58.059 | 3.3654 | 1 | 0 | 27 | 0 |
CC1=NN2OC(=NNCC1)C(Cl)=C2 | CC1=NN2C=C(Cl)C(=NNCC1)O2 | false | CC1CCCCC2CC(C1)CC2C | C1=CN2N=CCCNN=C1O2 | 200.629 | 50.0237 | 0.9965 | 5 | 1 | 22 | 49.22 |
CC1C2COC1CCNS(=O)(=O)N2 | CC1C2COC1CCNS(=O)(=O)N2 | true | CC1C2CCCC(C)(C)CC1CC2 | O=S1(=O)NCCC2CC(CO2)N1 | 206.267 | 47.3672 | -0.7824 | 3 | 2 | 27 | 67.43 |
CC1(C)CC1CN1NC(=N)SC1=O | CC1(C)CC1Cn1[nH]c(=N)sc1=O | false | CC1CC(C)C(CC2CC2(C)C)C1 | N=c1[nH]n(CC2CC2)c(=O)s1 | 199.279 | 50.6724 | 0.76347 | 4 | 2 | 26 | 61.64 |
CC(O)C1=C(C)NC(S1)=NC=NO | Cc1[nH]c(=NC=NO)sc1C(C)O | false | CCCCC1CC(C)C(C(C)C)C1 | N=c1[nH]ccs1 | 201.251 | 49.882 | 0.75612 | 4 | 3 | 24 | 80.97 |
N=C(CS(=O)(=O)CC=O)NCC#C | C#CCNC(=N)CS(=O)(=O)CC=O | false | CCCCC(C)CC(C)(C)CCC | 202.235 | 49.2802 | -1.19983 | 4 | 2 | 23 | 87.09 | |
CNS(=O)(=O)CC(C)(C)C(O)C#C | C#CC(O)C(C)(C)CS(=O)(=O)NC | false | CCC(C)C(C)(C)CC(C)(C)CC | 205.279 | 51.4673 | -0.4441 | 3 | 2 | 28 | 66.4 | |
NCC1=C(Cl)C(CNN=C)=C(O)O1 | C=NNCc1c(O)oc(CN)c1Cl | false | CCCCC1C(C)CC(CC)C1C | c1ccoc1 | 203.629 | 49.6629 | 0.8025 | 5 | 3 | 23 | 83.78 |
OC(CC(C=O)C1=NC=CS1)C=C | C=CC(O)CC(C=O)c1nccs1 | false | CCC(C)CC(CC)C1CCCC1 | c1cscn1 | 197.259 | 51.7398 | 1.3626 | 4 | 1 | 24 | 50.19 |
NCC1=CC=C(S1)N1NC(=O)N=C1 | NCc1ccc(-n2cnc(=O)[nH]2)s1 | false | CCC1CCC(C2CCC(C)C2)C1 | O=c1ncn(-c2cccs2)[nH]1 | 196.235 | 49.9531 | 0.0808 | 5 | 2 | 21 | 76.7 |
CCCS(=O)(=O)C1=CCC(=C1)C#C | C#CC1=CC(S(=O)(=O)CCC)=CC1 | false | CCCC(C)(C)C1CCC(CC)C1 | C1=CCC=C1 | 196.271 | 53.6938 | 1.6584 | 2 | 0 | 25 | 34.14 |
CNN1CCC(=O)S(=O)(=O)N=C1C | CNN1CCC(=O)S(=O)(=O)N=C1C | true | CCC1CCC(C)C(C)(C)CC1C | O=C1CCNC=NS1(=O)=O | 205.239 | 47.4185 | -0.8987 | 5 | 1 | 24 | 78.84 |
CC1C2C3C=CC(=C)C3C1S2(=O)=O | C=C1C=CC2C1C1C(C)C2S1(=O)=O | false | CC1CCC2C1C1C(C)C2C1(C)C | C=C1C=CC2C1C1CC2S1(=O)=O | 196.271 | 50.9198 | 1.1601 | 2 | 0 | 25 | 34.14 |
CCCOCC(O)C1CNC(=S)N1 | CCCOCC(O)C1CNC(=S)N1 | true | CCCCCC(C)C1CCC(C)C1 | S=C1NCCN1 | 204.295 | 54.6412 | -0.3798 | 3 | 3 | 29 | 53.52 |
CC12CNC3C(NC1)C3S(=O)(=O)C2 | CC12CNC3C(NC1)C3S(=O)(=O)C2 | true | CC12CCC3C(CC1)C3C(C)(C)C2 | O=S1(=O)CC2CNC3C(NC2)C31 | 202.279 | 49.2632 | -1.2667 | 4 | 2 | 27 | 58.2 |
COC12CN3C1S(=O)(=O)CC3C2=C | C=C1C2CS(=O)(=O)C3N2CC13OC | false | CCC12CC3C(CC(C)(C)C31)C2C | C=C1C2CN3C1CS(=O)(=O)C23 | 201.247 | 46.9488 | -0.6199 | 4 | 0 | 24 | 46.61 |
NC(=S)NC1C2CC(N2)C=C1C#C | C#CC1=CC2CC(N2)C1NC(N)=S | false | CCC1CC2CC(C2)C1CC(C)C | C1=CC2CC(C1)N2 | 193.275 | 55.9538 | -0.5081 | 2 | 3 | 24 | 50.08 |
C1NC2CC=NOC12C1=CSC=C1 | C1=NOC2(c3ccsc3)CNC2C1 | false | C1CCC(C23CCCCC2CC3)C1 | C1=NOC2(c3ccsc3)CNC2C1 | 194.259 | 51.9817 | 1.3213 | 4 | 1 | 23 | 33.62 |
O=C1NC(ON2CCCN=C2)=CS1 | O=c1[nH]c(ON2C=NCCC2)cs1 | false | CC1CCC(CC2CCCCC2)C1 | O=c1[nH]c(ON2C=NCCC2)cs1 | 199.235 | 50.2497 | 0.4642 | 5 | 1 | 22 | 57.69 |
NCC1OCC2=C1OC1=NSN=C21 | NCC1OCc2c1oc1nsnc21 | false | CCC1CCC2C3CCCC3CC12 | C1OCc2c1oc1nsnc21 | 197.219 | 46.2654 | 0.8143 | 6 | 1 | 20 | 74.17 |
CC1CCC(=O)NN1C1=CC=NS1 | CC1CCC(=O)NN1c1ccns1 | false | CC1CCC(C)C(C2CCCC2)C1 | O=C1CCCN(c2ccns2)N1 | 197.263 | 51.4317 | 1.163 | 4 | 1 | 24 | 45.23 |
CC1OC2C1C1C(C=O)C1S2(=O)=O | CC1OC2C1C1C(C=O)C1S2(=O)=O | true | CCC1C2C3C(C)CC3C(C)(C)C12 | O=S1(=O)C2CC2C2COC21 | 202.231 | 43.5768 | -0.4107 | 4 | 0 | 23 | 60.44 |
NC(=CO)C(=CO)C1=CSC(=N)N1 | N=c1[nH]c(C(=CO)C(N)=CO)cs1 | false | CCC(C)C(CC)C1CCC(C)C1 | N=c1[nH]ccs1 | 199.235 | 50.0294 | 0.81267 | 5 | 5 | 22 | 106.12 |
CCC=CC(=NO)C(=C)S(O)(=O)=O | C=C(C(C=CCC)=NO)S(=O)(=O)O | false | CCCCC(CC)C(C)C(C)(C)C | 205.235 | 49.3411 | 1.1843 | 4 | 2 | 24 | 86.96 | |
CCNC1CC2(C)OC1(C)S2(=O)=O | CCNC1CC2(C)OC1(C)S2(=O)=O | true | CCCC1CC2(C)CC1(C)C2(C)C | O=S1(=O)C2CCC1O2 | 205.279 | 48.8965 | 0.2456 | 4 | 1 | 28 | 55.4 |
CC1=C(CN(OC1)C=N)S(C)(=O)=O | CC1=C(S(C)(=O)=O)CN(C=N)OC1 | false | CCC1CCC(C)C(C(C)(C)C)C1 | C1=CCONC1 | 204.251 | 48.9855 | 0.15927 | 4 | 1 | 25 | 70.46 |
N=C1NS(=O)(=O)C2CC11CNC2C1 | N=C1NS(=O)(=O)C2CC13CNC2C3 | false | CC1CC(C)(C)C2CC13CCC2C3 | N=C1NS(=O)(=O)C2CC13CNC2C3 | 201.251 | 47.0279 | -0.98273 | 4 | 3 | 24 | 82.05 |
CC(=C)CC1=NN=C(NC(N)=S)O1 | C=C(C)Cc1nnc(NC(N)=S)o1 | false | CC(C)CC1CCC(CC(C)C)C1 | c1nnco1 | 198.251 | 53.2241 | 0.8437 | 4 | 2 | 23 | 76.97 |
CNC(C)C1=C(Cl)C2=C(ON=C2)O1 | CNC(C)c1oc2oncc2c1Cl | false | CCC(C)C1CC2CCCC2C1C | c1cc2cnoc2o1 | 200.625 | 48.7597 | 2.3546 | 4 | 1 | 22 | 51.2 |
NC(=S)NCC1OC(C#C)S1(=O)=O | C#CC1OC(CNC(N)=S)S1(=O)=O | false | CCC1CC(CCC(C)C)C1(C)C | O=S1(=O)COC1 | 220.275 | 51.2019 | -1.45 | 4 | 2 | 21 | 81.42 |
NC(=S)NOC1CC2CC2(C1)C=C | C=CC12CC(ONC(N)=S)CC1C2 | false | CCC12CC(CCC(C)C)CC1C2 | C1CC2CC2C1 | 198.291 | 54.7651 | 1.1059 | 2 | 2 | 27 | 47.28 |
N=C1SC=C2N1CC21CC2CC1N2 | N=c1scc2n1CC21CC2CC1N2 | false | CC1CCC2C1CC21CC2CC1C2 | N=c1scc2n1CC21CC2CC1N2 | 193.275 | 49.7874 | 0.41467 | 4 | 2 | 24 | 40.81 |
COC1C2C=C3NC(=S)NC3=NC12 | COC1C2C=c3[nH]c(=S)[nH]c3=NC21 | false | CCC1C2CC3CC(C)CC3CC12 | S=c1[nH]c2c([nH]1)=NC1CC1C=2 | 195.247 | 49.2984 | -0.50061 | 3 | 2 | 22 | 53.17 |
CC1N2C(C)C1(C)C1=C2C(=O)SN1 | CC1N2c3c([nH]sc3=O)C1(C)C2C | false | CC1CCC2C1C1C(C)C2(C)C1C | O=c1s[nH]c2c1N1CC2C1 | 196.275 | 53.6947 | 1.3047 | 3 | 1 | 25 | 36.1 |
ClC1=C2C=C(CNN2N=C1)C1CC1 | Clc1cnn2c1C=C(C1CC1)CN2 | false | CC1CCC2CCC(C3CC3)CC12 | C1=C(C2CC2)CNn2nccc21 | 195.653 | 52.1657 | 1.887 | 3 | 1 | 23 | 29.85 |
CN(C)C1COS(=O)(=O)C1(N)C#C | C#CC1(N)C(N(C)C)COS1(=O)=O | false | CCC1(C)C(C(C)C)CCC1(C)C | O=S1(=O)CCCO1 | 204.251 | 48.0982 | -1.4352 | 5 | 1 | 25 | 72.63 |
CS(=O)(=O)C#CC(=N)NCC(O)=O | CS(=O)(=O)C#CC(=N)NCC(=O)O | false | CC(C)CCC(C)CCC(C)(C)C | 204.207 | 45.985 | -1.35663 | 4 | 3 | 21 | 107.32 | |
CNC1=C(SN=C1)C1=NOCC1=C | C=C1CON=C1c1sncc1NC | false | CCC1CCCC1C1CCCC1C | C=C1CON=C1c1ccns1 | 195.247 | 53.2897 | 1.4753 | 5 | 1 | 22 | 46.51 |
NC1(CCC2C=CC=C12)S(O)(=O)=O | NC1(S(=O)(=O)O)CCC2C=CC=C21 | false | CC(C)(C)C1(C)CCC2CCCC21 | C1=CC2CCCC2=C1 | 201.247 | 48.414 | 0.4354 | 3 | 2 | 24 | 80.39 |
C=C(C#C)S(=O)(=O)C(=O)C1CCN1 | C#CC(=C)S(=O)(=O)C(=O)C1CCN1 | false | CCC(C)C(C)(C)C(C)C1CCC1 | C1CNC1 | 199.231 | 48.3075 | -0.5634 | 4 | 1 | 22 | 63.24 |
CC#CC12C(N)CN1C(=S)NC2=N | CC#CC12C(=N)NC(=S)N1CC2N | false | CCCC12C(C)CC(C)C1CC2C | N=C1NC(=S)N2CCC12 | 194.263 | 54.3228 | -0.74323 | 3 | 3 | 23 | 65.14 |
NS(=O)(=O)C1OC=CCOCC=C1 | NS(=O)(=O)C1C=CCOCC=CO1 | false | CC(C)(C)C1CCCCCCCC1 | C1=CCOCC=COC1 | 205.235 | 47.0792 | -0.2823 | 4 | 1 | 24 | 78.62 |
CN1CCC2(OC2C2CN2)S1(=O)=O | CN1CCC2(OC2C2CN2)S1(=O)=O | true | CC1CCC2(CC2C2CC2)C1(C)C | O=S1(=O)NCCC12OC2C1CN1 | 204.251 | 45.5615 | -1.2814 | 4 | 1 | 25 | 71.85 |
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