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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C=CN(C=C)C(C)=NS1(=O)=O | C=CN1C=CN(C)S(=O)(=O)N=C1C | false | CCC1CCC(C)C(C)(C)CC1C | O=S1(=O)N=CNC=CN1 | 201.251 | 50.9678 | 0.5117 | 3 | 0 | 24 | 52.98 |
CC1=C(O)C(=CS1)N1C2CCCC12 | Cc1scc(N2C3CCCC32)c1O | false | CC1CCC(C2C3CCCC32)C1C | c1cc(N2C3CCCC32)cs1 | 195.287 | 54.6268 | 2.50322 | 3 | 1 | 26 | 23.24 |
CC=NN1CCC2C(CN)N2C1=S | CC=NN1CCC2C(CN)N2C1=S | true | CCCC1CCC2C(CC)C2C1C | S=C1NCCC2CN12 | 198.295 | 56.5564 | -0.0058 | 3 | 1 | 27 | 44.63 |
O=CC1CCCC1CC1=NN=NS1 | O=CC1CCCC1Cc1nnns1 | false | CCC1CCCC1CC1CCCC1 | C1CCC(Cc2nnns2)C1 | 197.263 | 48.303 | 1.0908 | 5 | 0 | 24 | 55.74 |
CC(CC1=NN=CS1)C(=C)C1CC1 | C=C(C(C)Cc1nncs1)C1CC1 | false | CC(CC1CCCC1)C(C)C1CC1 | C=C(CCc1nncs1)C1CC1 | 194.303 | 54.641 | 2.6829 | 3 | 0 | 27 | 25.78 |
CCC1(CCC1)C=C(C)S(N)(=O)=O | CCC1(C=C(C)S(N)(=O)=O)CCC1 | false | CCC1(CC(C)C(C)(C)C)CCC1 | C1CCC1 | 203.307 | 53.4392 | 1.759 | 2 | 1 | 30 | 60.16 |
CN1SC(=O)C(C2CC2C=C)=C1C | C=CC1CC1c1c(C)n(C)sc1=O | false | CCC1CC1C1C(C)CC(C)C1C | O=c1s[nH]cc1C1CC1 | 195.287 | 55.342 | 2.04472 | 3 | 0 | 26 | 22 |
CNC(=S)NNC=C(C=O)C=NC | CN=CC(C=O)=CNNC(=S)NC | false | CCCC(CC)CCCC(C)CC | 200.267 | 56.4921 | -0.6317 | 4 | 3 | 25 | 65.52 | |
NCCC1=CC2=C(S1)N=C(N2)C=C | C=Cc1nc2sc(CCN)cc2[nH]1 | false | CCCC1CC2CC(CC)CC2C1 | c1nc2sccc2[nH]1 | 193.275 | 56.8201 | 1.7686 | 3 | 2 | 24 | 54.7 |
CC=CC(C(C#C)C#N)S(N)(=O)=O | C#CC(C#N)C(C=CC)S(N)(=O)=O | false | CCCC(C(CC)CC)C(C)(C)C | 198.247 | 49.6452 | -0.00742 | 3 | 1 | 23 | 83.95 | |
OCCCC(C1CC1)C1=NSN=N1 | OCCCC(c1nnsn1)C1CC1 | false | CCCCC(C1CCCC1)C1CC1 | C1CC1Cc1nnsn1 | 199.279 | 49.4888 | 1.1992 | 5 | 1 | 26 | 58.9 |
CC1(C)N(CC(=C)C1=C)C(=S)NO | C=C1CN(C(=S)NO)C(C)(C)C1=C | false | CCC(C)C1CC(C)C(C)C1(C)C | C=C1CNCC1=C | 198.291 | 56.5852 | 1.4567 | 2 | 2 | 27 | 35.5 |
CC1=C2C3CC(C3NN=C)C2=CS1 | C=NNC1C2CC1c1c2csc1C | false | CCCC1C2CC1C1C(C)CCC21 | c1scc2c1C1CC2C1 | 192.287 | 55.6277 | 2.21482 | 3 | 1 | 25 | 24.39 |
O=S1(=O)NC=C2CC3CC3C2=NO1 | O=S1(=O)NC=C2CC3CC3C2=NO1 | true | CC1(C)CCC2CC3CC3C2CC1 | O=S1(=O)NC=C2CC3CC3C2=NO1 | 200.219 | 44.8725 | 0.1307 | 4 | 1 | 21 | 67.76 |
CCC(=C)C(O)CC1=CC(Cl)=CN1 | C=C(CC)C(O)Cc1cc(Cl)c[nH]1 | false | CCC(C)C(C)CC1CCC(C)C1 | c1cc[nH]c1 | 199.681 | 54.9445 | 2.5377 | 1 | 2 | 27 | 36.02 |
CC1CC(=C)C=C1S(=O)(=O)ON=C | C=NOS(=O)(=O)C1=CC(=C)CC1C | false | CCCC(C)(C)C1CC(C)CC1C | C=C1C=CCC1 | 201.247 | 50.5578 | 1.4283 | 4 | 0 | 24 | 55.73 |
CC1=CSC=C1C=CCCNN=C | C=NNCCC=Cc1cscc1C | false | CCCCCCCC1CCCC1C | c1ccsc1 | 194.303 | 60.2587 | 2.66502 | 3 | 1 | 27 | 24.39 |
CC1COCC11CNC(=S)N(O)C1 | CC1COCC12CNC(=S)N(O)C2 | false | CC1CCC2(CCCC2C)CC1C | S=C1NCC2(CCOC2)CN1 | 202.279 | 51.5092 | 0.2184 | 3 | 2 | 27 | 44.73 |
CN1CCC1CN(N)S(=O)(=O)C#C | C#CS(=O)(=O)N(N)CC1CCN1C | false | CCC(C)(C)C(C)CC1CCC1C | C1CNC1 | 203.267 | 49.6812 | -1.2133 | 4 | 1 | 26 | 66.64 |
NC1=CC2=C(O1)C=COCS2(=O)=O | Nc1cc2c(o1)C=COCS2(=O)=O | false | CC1CC2CCCCC(C)(C)C2C1 | O=S1(=O)COC=Cc2occc21 | 201.203 | 45.2922 | 0.5939 | 5 | 1 | 20 | 82.53 |
CC(C)S(=O)(=O)C(=O)C(O)C1CC1 | CC(C)S(=O)(=O)C(=O)C(O)C1CC1 | true | CC(C1CC1)C(C)C(C)(C)C(C)C | C1CC1 | 206.263 | 47.7936 | 0.1071 | 4 | 1 | 27 | 71.44 |
OC=C1C=CC2=C(CC1O)SC=C2 | OC=C1C=Cc2ccsc2CC1O | false | CCC1CCC2CCCC2CC1C | C=C1C=Cc2ccsc2CC1 | 194.255 | 53.7756 | 2.1202 | 3 | 2 | 23 | 40.46 |
CC1C=CCC2=NS(=O)(=O)CCN12 | CC1C=CCC2=NS(=O)(=O)CCN21 | false | CC1CCCC2CC(C)(C)CCC12 | O=S1(=O)CCN2CC=CCC2=N1 | 200.263 | 51.1468 | 0.3787 | 3 | 0 | 25 | 49.74 |
CN1CS(=O)(=O)C=C(CO)C1C=O | CN1CS(=O)(=O)C=C(CO)C1C=O | true | CCC1CC(C)(C)CC(C)C1CC | O=S1(=O)C=CCNC1 | 205.235 | 46.5706 | -1.2522 | 5 | 1 | 24 | 74.68 |
CCCC(=NN(C)C)C1=CN=NS1 | CCCC(=NN(C)C)c1cnns1 | false | CCCC(CC(C)C)C1CCCC1 | c1csnn1 | 198.295 | 55.041 | 1.6039 | 5 | 0 | 27 | 41.38 |
OC1C2CN(C=N)C1S(=O)(=O)CN2 | N=CN1CC2NCS(=O)(=O)C1C2O | false | CCC1CC2CCC(C)(C)C1C2C | O=S1(=O)CNC2CNC1C2 | 205.239 | 45.995 | -2.05983 | 5 | 3 | 24 | 93.49 |
CCC#CC(C)(C)OCS(C)(=O)=O | CCC#CC(C)(C)OCS(C)(=O)=O | true | CCCCC(C)(C)CCC(C)(C)C | 204.291 | 52.9418 | 1.1971 | 3 | 0 | 29 | 43.37 | |
CCC1CC2C3CNC(=S)NC23C1 | CCC1CC2C3CNC(=S)NC32C1 | false | CCC1CC2C3CCC(C)CC32C1 | S=C1NCC2C3CCCC32N1 | 196.319 | 56.4624 | 1.2689 | 1 | 2 | 29 | 24.06 |
CC(C)C1OCC(OC=O)S1(=O)=O | CC(C)C1OCC(OC=O)S1(=O)=O | true | CCCC1CCC(C(C)C)C1(C)C | O=S1(=O)CCOC1 | 208.235 | 44.4348 | -0.0874 | 5 | 0 | 25 | 69.67 |
CC1CC(=C)OC11CC=CS1(=O)=O | C=C1CC(C)C2(CC=CS2(=O)=O)O1 | false | CC1CC(C)C2(CCCC2(C)C)C1 | C=C1CCC2(CC=CS2(=O)=O)O1 | 200.259 | 49.4138 | 1.585 | 3 | 0 | 25 | 43.37 |
N=C1SC=C2N1N1CC1(C=O)C2=O | N=c1scc2n1N1CC1(C=O)C2=O | false | CCC12CC1C1C(C)CCC1C2C | N=c1scc2n1N1CC1C2=O | 195.203 | 44.3732 | -0.88533 | 6 | 1 | 18 | 65.93 |
CCC1(CS(=O)(=O)NN1)C1(C)CN1 | CCC1(C2(C)CN2)CS(=O)(=O)NN1 | false | CCC1(C2(C)CC2)CCC(C)(C)C1 | O=S1(=O)CC(C2CN2)NN1 | 205.283 | 49.4879 | -1.0653 | 4 | 3 | 28 | 80.14 |
OC1CC=CC2OC(C1=C)S2(=O)=O | C=C1C(O)CC=CC2OC1S2(=O)=O | false | CC1CCCC2CC(C1C)C2(C)C | C=C1CCC=CC2OC1S2(=O)=O | 202.231 | 46.4846 | -0.0394 | 4 | 1 | 23 | 63.6 |
CCC(=O)CCN1CCONC1=S | CCC(=O)CCN1CCONC1=S | true | CCC(C)CCC1CCCCC1C | S=C1NCCON1 | 202.279 | 53.1737 | 0.4773 | 3 | 1 | 27 | 41.57 |
OC1CC2CC3CNCC23S1(=O)=O | O=S1(=O)C(O)CC2CC3CNCC321 | false | CC1CC2CC3CCCC32C1(C)C | O=S1(=O)CCC2CC3CNCC231 | 203.263 | 46.7413 | -0.8986 | 4 | 2 | 26 | 66.4 |
CC1C(C(N)C2=NSC=C12)C(N)=O | CC1c2csnc2C(N)C1C(N)=O | false | CC(C)C1C(C)C2CCCC2C1C | c1snc2c1CCC2 | 197.263 | 50.1418 | 0.3615 | 4 | 2 | 24 | 82 |
OC1=CSC(N=C2NCCN2)=C1Cl | Oc1csc(N=C2NCCN2)c1Cl | false | CC1CCC(CC2CCCC2)C1C | c1csc(N=C2NCCN2)c1 | 217.681 | 54.0942 | 1.2874 | 3 | 3 | 21 | 56.65 |
CN1C2CCCCC(O)C1S2(=O)=O | CN1C2CCCCC(O)C1S2(=O)=O | true | CC1CCCCC2C(C)C1C2(C)C | O=S1(=O)C2CCCCCC1N2 | 205.279 | 48.7336 | -0.0663 | 4 | 1 | 28 | 57.61 |
NC(=N)C1=NSN=C1CC=CC=O | N=C(N)c1nsnc1CC=CC=O | false | CCCCCC1CCCC1C(C)C | c1cnsn1 | 196.235 | 49.8331 | 0.11977 | 5 | 2 | 21 | 92.72 |
NC(=S)N1CC(=O)CC11CC1C#C | C#CC1CC12CC(=O)CN2C(N)=S | false | CCC1CC12CC(C)CC2C(C)C | O=C1CNC2(CC2)C1 | 194.259 | 52.7864 | -0.1033 | 2 | 1 | 23 | 46.33 |
CN(C)CCOC1=CSC(S1)=NN | CN(C)CCOc1csc(=NN)s1 | false | CCC1CCC(CCCC(C)C)C1 | N=c1sccs1 | 219.335 | 55.9954 | 0.5244 | 6 | 1 | 26 | 50.85 |
CC(C)=C1C=NN=CN1S(C)(=O)=O | CC(C)=C1C=NN=CN1S(C)(=O)=O | true | CC(C)C1CCCCC1C(C)(C)C | C=C1C=NN=CN1 | 201.251 | 52.0408 | 0.5696 | 4 | 0 | 24 | 62.1 |
NC1=CC(Cl)=C2CC(CNN12)C=O | Nc1cc(Cl)c2n1NCC(C=O)C2 | false | CCC1CCC2C(C)CC(C)C2C1 | c1cc2n(c1)NCCC2 | 199.641 | 51.3401 | 0.6384 | 4 | 2 | 23 | 60.05 |
CC1C(C)(NN=C)C(C#N)S1(=O)=O | C=NNC1(C)C(C)S(=O)(=O)C1C#N | false | CCCC1(C)C(C)C(C)(C)C1CC | O=S1(=O)CCC1 | 201.251 | 48.8725 | -0.34062 | 5 | 1 | 24 | 82.32 |
CCC1=CN=C(CCONC=N)S1 | CCc1cnc(CCONC=N)s1 | false | CCCCCCC1CCC(CC)C1 | c1cscn1 | 199.279 | 53.0674 | 1.37627 | 4 | 2 | 26 | 58 |
CC12NC1C(=C)CC2=CS(C)(=O)=O | C=C1CC(=CS(C)(=O)=O)C2(C)NC12 | false | CC1CC(CC(C)(C)C)C2(C)CC12 | C=C1CC(=C)C2NC12 | 199.275 | 52.0125 | 0.6053 | 3 | 1 | 26 | 56.08 |
CN1CC11CC(CCN)NS1(=O)=O | CN1CC12CC(CCN)NS2(=O)=O | false | CCCC1CC(C)(C)C2(C1)CC2C | O=S1(=O)NCCC12CN2 | 205.283 | 49.4929 | -1.3314 | 4 | 2 | 28 | 75.2 |
CC1=C(N=C(S1)C=C)C1CC(N)C1 | C=Cc1nc(C2CC(N)C2)c(C)s1 | false | CCC1CC(C)C(C2CC(C)C2)C1 | c1nc(C2CCC2)cs1 | 194.303 | 56.8924 | 2.29922 | 3 | 1 | 27 | 38.91 |
CCN=C1OCC2=C(Cl)C(Cl)=CN12 | CCN=C1OCc2c(Cl)c(Cl)cn21 | false | CCCC1CCC2C(C)C(C)CC12 | N=C1OCc2cccn21 | 219.071 | 52.615 | 2.5491 | 3 | 0 | 21 | 26.52 |
OS(=O)(=O)C(=C)C1CNCC1C=O | C=C(C1CNCC1C=O)S(=O)(=O)O | false | CCC1CCCC1C(C)C(C)(C)C | C1CCNC1 | 205.235 | 46.6023 | -0.5776 | 4 | 2 | 24 | 83.47 |
CC(=C)C1=NN=NC(N)=C(Cl)C1=O | C=C(C)c1nnnc(N)c(Cl)c1=O | false | CC(C)C1CCCC(C)C(C)C1C | O=c1ccnnnc1 | 198.613 | 50.2274 | 0.5005 | 5 | 1 | 20 | 81.76 |
CN1CC23CC(C1C2=O)S(=O)(=O)C3 | CN1CC23CC(C1C2=O)S(=O)(=O)C3 | true | CC1CC23CC(C1C2C)C(C)(C)C3 | O=C1C2NCC13CC2S(=O)(=O)C3 | 201.247 | 46.0498 | -0.9434 | 4 | 0 | 24 | 54.45 |
CCC1=C(C=CS1)C(O)CON=C | C=NOCC(O)c1ccsc1CC | false | CCCCC(C)C1CCCC1CC | c1ccsc1 | 199.275 | 54.1578 | 1.9761 | 4 | 1 | 26 | 41.82 |
CC1(CC2=NSC=N2)CCC1C=O | CC1(Cc2ncsn2)CCC1C=O | false | CCC1CCC1(C)CC1CCCC1 | c1nc(CC2CCC2)ns1 | 196.275 | 50.508 | 1.6958 | 4 | 0 | 25 | 42.85 |
CCC1C2CCC(N2)S(=O)(=O)C1=C | C=C1C(CC)C2CCC(N2)S1(=O)=O | false | CCC1C2CCC(C2)C(C)(C)C1C | C=C1CC2CCC(N2)S1(=O)=O | 201.291 | 51.7865 | 1.0328 | 3 | 1 | 28 | 46.17 |
CC12CC1CN1C2C1S(=O)(=O)C#C | C#CS(=O)(=O)C1C2N1CC1CC12C | false | CCC(C)(C)C1C2CC3CC3(C)C21 | C1C2CN3CC3C12 | 197.259 | 48.2488 | 0.042 | 3 | 0 | 24 | 37.15 |
CC(=O)C(CNC1=CSN=C1)C=O | CC(=O)C(C=O)CNc1cnsc1 | false | CCC(CCC1CCCC1)C(C)C | c1cnsc1 | 198.247 | 50.8387 | 0.9591 | 5 | 1 | 23 | 59.06 |
CC(=O)C1(C)NC(=S)N2C=CN=C12 | CC(=O)C1(C)NC(=S)n2ccnc21 | false | CC1CC(C)(C(C)C)C2CCCC12 | S=C1NCc2nccn21 | 195.247 | 51.3917 | 0.4235 | 4 | 1 | 22 | 46.92 |
NC1=C2CC(=C)C(C3CO3)C2=CS1 | C=C1Cc2c(csc2N)C1C1CO1 | false | CC1CCC2C1CC(C)C2C1CC1 | C=C1Cc2cscc2C1C1CO1 | 193.271 | 54.0564 | 1.925 | 3 | 1 | 24 | 38.55 |
COC12CC1N=C1SC(=N)NN1C2 | COC12CC1N=C1SC(=N)NN1C2 | true | CCC12CC3CC(C)CC3CC1C2 | N=C1NN2CC3CC3N=C2S1 | 198.251 | 50.7394 | 0.00167 | 5 | 2 | 23 | 60.71 |
OCCN1N2CCCC2CS1(=O)=O | O=S1(=O)CC2CCCN2N1CCO | false | CCCC1C2CCCC2CC1(C)C | O=S1(=O)CC2CCCN2N1 | 206.267 | 47.3066 | -0.9965 | 4 | 1 | 27 | 60.85 |
N#CCN1C=CN=C1C1=NC=NS1 | N#CCn1ccnc1-c1ncns1 | false | CCCC1CCCC1C1CCCC1 | c1c[nH]c(-c2ncns2)n1 | 191.219 | 46.743 | 0.92518 | 6 | 0 | 18 | 67.39 |
CC#CC1(CC1)NCCS(O)(=O)=O | CC#CC1(NCCS(=O)(=O)O)CC1 | false | CCCC1(CCCC(C)(C)C)CC1 | C1CC1 | 203.263 | 49.8333 | 0.0197 | 3 | 2 | 26 | 66.4 |
CCC1=CC(C)ON=C(C)S1(=O)=O | CCC1=CC(C)ON=C(C)S1(=O)=O | true | CCC1CC(C)CCC(C)C1(C)C | O=S1(=O)C=CCON=C1 | 203.263 | 50.9498 | 1.4472 | 4 | 0 | 26 | 55.73 |
CC(=O)C1=NN=C(S1)C1(O)CCC1 | CC(=O)c1nnc(C2(O)CCC2)s1 | false | CC(C)C1CCC(C2(C)CCC2)C1 | c1nnc(C2CCC2)s1 | 198.247 | 47.6613 | 1.1122 | 5 | 1 | 23 | 63.08 |
NC1=CC(NN2CCOCC2)=NS1 | Nc1cc(NN2CCOCC2)ns1 | false | CC1CCC(CC2CCCCC2)C1 | c1cc(NN2CCOCC2)ns1 | 200.267 | 52.5411 | 0.3844 | 6 | 2 | 25 | 63.41 |
CC1N=CN2C(SC(CO)=C12)=NN | CC1N=Cn2c1c(CO)sc2=NN | false | CCC1CC(CC)C2C(C)CCC12 | N=c1scc2n1C=NC2 | 198.251 | 50.2872 | -0.2327 | 6 | 2 | 23 | 75.9 |
CC(O)C1=C2C(Cl)=COC2=C(N)O1 | CC(O)c1oc(N)c2occ(Cl)c12 | false | CC(C)C1CC(C)C2CCC(C)C12 | c1cc2cocc2o1 | 201.609 | 48.5362 | 2.3147 | 4 | 2 | 21 | 72.53 |
NC1(CC2=NC(=CS2)[N+]([O-])=O)CC1 | NC1(Cc2nc([N+](=O)[O-])cs2)CC1 | false | CC(C)C1CCC(CC2(C)CC2)C1 | c1csc(CC2CC2)n1 | 199.235 | 48.6248 | 1.0851 | 5 | 1 | 22 | 82.05 |
CC1=C(C#CC#C)C(CC#C)=NS1 | C#CC#Cc1c(CC#C)nsc1C | false | CCCCC1C(C)CCC1CCC | c1cnsc1 | 185.251 | 55.099 | 1.61192 | 2 | 0 | 20 | 12.89 |
NC1=CC=C(S1)C(NCC#C)C=O | C#CCNC(C=O)c1ccc(N)s1 | false | CCCCC(CC)C1CCC(C)C1 | c1ccsc1 | 194.259 | 54.3721 | 0.7931 | 4 | 2 | 23 | 55.12 |
O1N=CC=C1N1C=CC2=NSC=C12 | c1cc(-n2ccc3nscc32)on1 | false | C1CCC(C2CCC3CCCC32)C1 | c1cc(-n2ccc3nscc32)on1 | 191.215 | 49.008 | 2.075 | 5 | 0 | 18 | 43.85 |
CCNCC1=NC=C(Cl)C=C1C=C | C=Cc1cc(Cl)cnc1CNCC | false | CCCCC1CCC(C)CC1CC | c1ccncc1 | 196.681 | 56.7187 | 2.4875 | 2 | 1 | 26 | 24.92 |
CNC(=S)N(N)C1(C)COCC=C1 | CNC(=S)N(N)C1(C)C=CCOC1 | false | CCC(C)C(C)C1(C)CCCCC1 | C1=CCOCC1 | 201.295 | 56.0481 | 0.0115 | 3 | 2 | 28 | 50.52 |
CC(C)C(=C)C(=C)OC1=CC=CS1 | C=C(Oc1cccs1)C(=C)C(C)C | false | CC(C)C(C)C(C)CC1CCCC1 | c1ccsc1 | 194.299 | 58.065 | 3.8528 | 2 | 0 | 27 | 9.23 |
CC#CC(=O)C1CN(C)CS1(=O)=O | CC#CC(=O)C1CN(C)CS1(=O)=O | true | CCCC(C)C1CC(C)CC1(C)C | O=S1(=O)CCNC1 | 201.247 | 48.6618 | -0.7349 | 4 | 0 | 24 | 54.45 |
CCC1(C)NCCC2=C1SNC2=O | CCC1(C)NCCc2c1s[nH]c2=O | false | CCC1(C)CCCC2C(C)CCC21 | O=c1[nH]sc2c1CCNC2 | 198.291 | 54.2894 | 1.2073 | 3 | 2 | 27 | 44.89 |
CC(CC=C(NC(N)=S)C#C)C#C | C#CC(=CCC(C)C#C)NC(N)=S | false | CCC(C)CCC(CC)CC(C)C | 192.287 | 59.4511 | 0.9961 | 1 | 2 | 25 | 38.05 | |
CC(=C)C12CC1NC(=S)N(O)C2=O | C=C(C)C12CC1NC(=S)N(O)C2=O | false | CC1CC2CC2(C(C)C)C(C)C1C | O=C1NC(=S)NC2CC12 | 198.247 | 50.0182 | 0.4271 | 3 | 2 | 23 | 52.57 |
CC1OC=C(CC1O)S(=O)(=O)C=O | CC1OC=C(S(=O)(=O)C=O)CC1O | false | CCC(C)(C)C1CCC(C)C(C)C1 | C1=COCCC1 | 206.219 | 44.9241 | -0.3975 | 5 | 1 | 23 | 80.67 |
CC=COC(=CC)C1=CSNC1=O | CC=COC(=CC)c1cs[nH]c1=O | false | CCCCC(CC)C1CCCC1C | O=c1ccs[nH]1 | 197.259 | 54.4897 | 2.3474 | 3 | 1 | 24 | 42.09 |
CC1(OC(=C)S(=O)(=O)CC1O)C=C | C=CC1(C)OC(=C)S(=O)(=O)CC1O | false | CCC1(C)CC(C)C(C)(C)CC1C | C=C1OCCCS1(=O)=O | 204.247 | 48.6206 | 0.2082 | 4 | 1 | 25 | 63.6 |
CN1CCC2=C(C(C)=C(C)S2)C1=O | Cc1sc2c(c1C)C(=O)N(C)CC2 | false | CC1CCC2CC(C)C(C)C2C1C | O=C1NCCc2sccc21 | 195.287 | 54.4575 | 1.99304 | 2 | 0 | 26 | 20.31 |
ON1CC2CC(NC1=S)C(=C)C2=C | C=C1C(=C)C2CC1CN(O)C(=S)N2 | false | CC1CC2CC(CC1C)C(C)C2C | C=C1C(=C)C2CC1CNC(=S)N2 | 196.275 | 54.4012 | 1.0666 | 2 | 2 | 25 | 35.5 |
CC1=C(SC=C1)C1=COC=CCC1 | Cc1ccsc1C1=COC=CCC1 | false | CC1CCCC1C1CCCCCC1 | C1=COC=C(c2cccs2)CC1 | 192.283 | 56.492 | 3.72152 | 2 | 0 | 25 | 9.23 |
CC1=NCC(O)CN1C1=CSN=N1 | CC1=NCC(O)CN1c1csnn1 | false | CC1CCC(C)C(C2CCCC2)C1 | C1=NCCCN1c1csnn1 | 198.251 | 51.2378 | 0.1374 | 6 | 1 | 23 | 61.61 |
CC1(NC(=S)NC2C=NN=C12)C#C | C#CC1(C)NC(=S)NC2C=NN=C21 | false | CCC1(C)CC(C)CC2CCCC21 | S=C1NCC2=NN=CC2N1 | 192.247 | 55.8224 | -0.335 | 3 | 2 | 21 | 48.78 |
NC1=C(Cl)C=CN1CC1=NC=CN1 | Nc1c(Cl)ccn1Cc1ncc[nH]1 | false | CC1CCC(CC2CCCC2)C1C | c1ccn(Cc2ncc[nH]2)c1 | 196.641 | 51.5441 | 1.4951 | 3 | 2 | 22 | 59.63 |
CN1CC=C(C=NN)C2=C1N=CS2 | CN1CC=C(C=NN)c2scnc21 | false | CCCC1CCC(C)C2CCCC12 | C1=Cc2scnc2NC1 | 194.263 | 56.0404 | 0.9208 | 5 | 1 | 23 | 54.51 |
CC12OCC1C1=CSN=C1C2(C)N | CC1(N)c2nscc2C2COC21C | false | CC1(C)C2CCCC2C2CCC21C | c1snc2c1C1COC1C2 | 196.275 | 50.7514 | 1.2031 | 4 | 1 | 25 | 48.14 |
CC1=C(Cl)C2=C(N1)OC(C)=CC=N2 | CC1=CC=Nc2c([nH]c(C)c2Cl)O1 | false | CC1CCCC2C(C1)CC(C)C2C | C1=COc2[nH]ccc2N=C1 | 196.637 | 53.0767 | 2.97502 | 2 | 1 | 22 | 37.38 |
C=CC1=CC(C(=C)C1)C1=NC=CS1 | C=CC1=CC(c2nccs2)C(=C)C1 | false | CCC1CC(C)C(C2CCCC2)C1 | C=C1CC=CC1c1nccs1 | 189.283 | 56.892 | 3.299 | 2 | 0 | 24 | 12.89 |
O=CC12CC3C(N3C1)C1=C2N=CS1 | O=CC12CC3C(c4scnc41)N3C2 | false | CCC12CC3C(C1)C3C1CCCC12 | c1nc2c(s1)C1C3CC2CN31 | 192.243 | 47.708 | 0.7224 | 4 | 0 | 21 | 32.97 |
O=C1CC2(CCCS2(=O)=O)C2OC12 | O=C1CC2(CCCS2(=O)=O)C2OC12 | true | CC1CC2(CCCC2(C)C)C2CC12 | O=C1CC2(CCCS2(=O)=O)C2OC12 | 202.231 | 44.0368 | -0.326 | 4 | 0 | 23 | 63.74 |
NN=C1SN=C2C3OC(=C)CC3N12 | C=C1CC2C(O1)c1nsc(=NN)n12 | false | CCC1CCC2C3CC(C)CC3C12 | C=C1CC2C(O1)c1nsc(=N)n12 | 196.235 | 46.4744 | 0.2488 | 6 | 1 | 21 | 65.43 |
CC1(N)CCON(C1)C(=S)NC=N | CC1(N)CCON(C(=S)NC=N)C1 | false | CCCC(C)C1CCCC(C)(C)C1 | C1CCONC1 | 202.283 | 54.3848 | -0.17733 | 4 | 3 | 27 | 74.37 |
CC1=CC2=C(O1)C1=C(SC=N1)C2N | Cc1cc2c(o1)-c1ncsc1C2N | false | CC1CC2C(C)C3CCCC3C2C1 | c1cc2c(o1)-c1ncsc1C2 | 192.243 | 50.5834 | 2.07302 | 4 | 1 | 21 | 52.05 |
CCC1=CC(=O)C(Cl)=CC(=N)N1N | CCc1cc(=O)c(Cl)cc(=N)n1N | false | CCC1CC(C)C(C)CC(C)C1C | N=c1ccc(=O)cc[nH]1 | 199.641 | 51.0951 | 0.25737 | 4 | 2 | 23 | 71.87 |
O=CN1CCN(C=CC#N)C(=S)N1 | N#CC=CN1CCN(C=O)NC1=S | false | CCCCC1CCC(CC)CC1C | S=C1NCCNN1 | 196.235 | 49.9627 | -0.41282 | 3 | 1 | 21 | 59.37 |
CS(=O)(=O)NC1CCC(C1)N=CN | CS(=O)(=O)NC1CCC(N=CN)C1 | false | CCCC1CCC(CC(C)(C)C)C1 | C1CCCC1 | 205.283 | 52.0859 | -0.5563 | 3 | 2 | 28 | 84.55 |
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