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=CN(O)C(=O)CC2=CSN=C12 | CC1=CN(O)C(=O)Cc2csnc21 | false | CC1CC(C)C2CCCC2CC1C | O=C1Cc2csnc2C=CN1 | 196.231 | 48.1015 | 1.2778 | 4 | 1 | 21 | 53.43 |
C=C1CC2C(C3CO3)C2S(=O)(=O)N1 | C=C1CC2C(C3CO3)C2S(=O)(=O)N1 | true | CC1CC2C(C3CC3)C2C(C)(C)C1 | C=C1CC2C(C3CO3)C2S(=O)(=O)N1 | 201.247 | 46.3205 | -0.1634 | 3 | 1 | 24 | 58.7 |
CC1=C(C)S(=O)(=O)C2C(=C)OC=C12 | C=C1OC=C2C(C)=C(C)S(=O)(=O)C12 | false | CC1CCC2C(C)C(C)C(C)(C)C12 | C=C1OC=C2C=CS(=O)(=O)C12 | 198.243 | 49.3898 | 1.5051 | 3 | 0 | 23 | 43.37 |
CC(N1SC(O)=CC1=O)C(=C)C#N | C=C(C#N)C(C)n1sc(O)cc1=O | false | CCC(C)C(C)C1CC(C)CC1C | O=c1ccs[nH]1 | 196.231 | 49.7078 | 1.25618 | 5 | 1 | 21 | 66.02 |
C=CN(C=N)S(=O)(=O)CONC=O | C=CN(C=N)S(=O)(=O)CONC=O | true | CCCCCC(C)(C)C(CC)CC | 207.211 | 44.8912 | -0.99613 | 5 | 2 | 22 | 99.56 | |
OC1CN=CN2C(COS2(=O)=O)C1 | O=S1(=O)OCC2CC(O)CN=CN21 | false | CC1CCCC2C(CCC2(C)C)C1 | O=S1(=O)OCC2CCCN=CN21 | 206.223 | 44.4816 | -1.2751 | 5 | 1 | 23 | 79.2 |
CC1CNCC1NC1=C(O)SN=N1 | CC1CNCC1Nc1nnsc1O | false | CC1CCCC1CC1CCCC1C | c1snnc1NC1CCNC1 | 200.267 | 51.0182 | 0.2635 | 6 | 3 | 25 | 70.07 |
C=CC1=CS(=O)(=O)C=COC(=O)C1 | C=CC1=CS(=O)(=O)C=COC(=O)C1 | true | CCC1CC(C)CCCC(C)(C)C1 | O=C1CC=CS(=O)(=O)C=CO1 | 200.215 | 47.0488 | 0.8892 | 4 | 0 | 21 | 60.44 |
CNN1SC(=O)C=C1OCC(C)O | CNn1sc(=O)cc1OCC(C)O | false | CCC1CC(C)CC1CCC(C)C | O=c1cc[nH]s1 | 204.251 | 51.0395 | -0.1573 | 6 | 2 | 25 | 63.49 |
COC(=C)C1=NSN=C1C(=O)CO | C=C(OC)c1nsnc1C(=O)CO | false | CCC(C)C1CCCC1C(C)CC | c1cnsn1 | 200.219 | 47.3683 | 0.3302 | 6 | 1 | 21 | 72.31 |
CC1(OC1C#C)S(=O)(=O)C(O)C#C | C#CC1OC1(C)S(=O)(=O)C(O)C#C | false | CCC(C)C(C)(C)C1(C)CC1CC | C1CO1 | 200.215 | 45.8706 | -0.899 | 4 | 1 | 21 | 66.9 |
CC(C=C)C1OS(=O)(=O)C2C1N2C | C=CC(C)C1OS(=O)(=O)C2C1N2C | false | CCC(C)C1CC(C)(C)C2C(C)C12 | O=S1(=O)OCC2NC21 | 203.263 | 48.4928 | 0.1772 | 4 | 0 | 26 | 46.38 |
CC=CC1(O)C(C=O)C1S(N)(=O)=O | CC=CC1(O)C(C=O)C1S(N)(=O)=O | true | CCCC1(C)C(CC)C1C(C)(C)C | C1CC1 | 205.235 | 46.213 | -1.2206 | 4 | 2 | 24 | 97.46 |
NN=CC1C2NC3=CSC=C3NC12 | NN=CC1C2Nc3cscc3NC12 | false | CCCC1C2CC3CCCC3CC12 | c1scc2c1NC1CC1N2 | 194.263 | 55.3098 | 0.897 | 5 | 3 | 23 | 62.44 |
OC1=CC(NN=C)=NC2=C1SC=N2 | C=NNc1cc(O)c2scnc2n1 | false | CCCC1CC(C)C2CCCC2C1 | c1cnc2ncsc2c1 | 194.219 | 52.2515 | 1.4244 | 6 | 2 | 19 | 70.4 |
CC=CCN(C1CC1)C1=CN=NS1 | CC=CCN(c1cnns1)C1CC1 | false | CCCCC(C1CCCC1)C1CC1 | c1nnsc1NC1CC1 | 195.291 | 55.091 | 2.083 | 4 | 0 | 26 | 29.02 |
CC=CC1=CSC2=C1C(O)CCN2 | CC=Cc1csc2c1C(O)CCN2 | false | CCCC1CCC2CCCC(C)C12 | c1cc2c(s1)NCCC2 | 195.287 | 57.0935 | 2.6302 | 3 | 2 | 26 | 32.26 |
CC1CC=C(O1)N1CC(=C)NC1=S | C=C1CN(C2=CCC(C)O2)C(=S)N1 | false | CC1CCC(C2CC(C)CC2C)C1 | C=C1CN(C2=CCCO2)C(=S)N1 | 196.275 | 54.8267 | 1.3404 | 2 | 1 | 25 | 24.5 |
CC1=NC(=NS1)C1CC(=C)C=NO1 | C=C1C=NOC(c2nsc(C)n2)C1 | false | CC1CCCC(C2CCC(C)C2)C1 | C=C1C=NOC(c2ncsn2)C1 | 195.247 | 50.721 | 1.84992 | 5 | 0 | 22 | 47.37 |
NN=CC1COC2=C(N=CS2)C1O | NN=CC1COc2scnc2C1O | false | CCCC1CCC2CCCC2C1C | c1nc2c(s1)OCCC2 | 199.235 | 48.7382 | 0.1296 | 6 | 2 | 22 | 80.73 |
C=CC(C(=N)N1CC1)C1=CC=CS1 | C=CC(C(=N)N1CC1)c1cccs1 | false | CCC(C1CCCC1)C(C)C1CC1 | N=C(Cc1cccs1)N1CC1 | 192.287 | 56.5567 | 2.31057 | 2 | 1 | 25 | 26.86 |
CC12CCCCNC(=S)N1C2C=O | CC12CCCCNC(=S)N1C2C=O | true | CCC1C2C(C)CCCCCC12C | S=C1NCCCCC2CN12 | 198.291 | 54.5477 | 0.6866 | 2 | 1 | 27 | 32.11 |
CC1CCNC2=C(O1)C(N)=C(C)S2 | Cc1sc2c(c1N)OC(C)CCN2 | false | CC1CCCC2CC(C)C(C)C2C1 | c1cc2c(s1)NCCCO2 | 198.291 | 56.6651 | 2.22162 | 4 | 2 | 27 | 47.28 |
CC(CCCC(C)S(N)(=O)=O)C#N | CC(C#N)CCCC(C)S(N)(=O)=O | false | CCC(C)CCCC(C)C(C)(C)C | 204.295 | 51.1972 | 0.99338 | 3 | 1 | 29 | 83.95 | |
CN1CC(=O)NCCC(=O)NC1=S | CN1CC(=O)NCCC(=O)NC1=S | true | CC1CCCC(C)CC(C)C(C)C1 | O=C1CNC(=S)NC(=O)CCN1 | 201.251 | 50.9974 | -1.1608 | 3 | 2 | 24 | 61.44 |
NC1C=CC2C(C#C)C12S(N)(=O)=O | C#CC1C2C=CC(N)C12S(N)(=O)=O | false | CCC1C2CCC(C)C12C(C)(C)C | C1=CC2CC2C1 | 198.247 | 48.7666 | -1.21 | 3 | 2 | 23 | 86.18 |
NC(=S)N1CC=CC2C(CO)CC12 | NC(=S)N1CC=CC2C(CO)CC21 | false | CCC1CC2C(C(C)C)CCCC12 | C1=CC2CCC2NC1 | 198.291 | 55.1022 | 0.0988 | 2 | 2 | 27 | 49.49 |
CCC1C(C=C)N=C2N1SN=C2N | C=CC1N=C2C(N)=NSN2C1CC | false | CCC1CC2C(C)CCC2C1CC | C1=NSN2CCN=C12 | 196.279 | 56.5514 | 0.9677 | 5 | 1 | 25 | 53.98 |
OCC1(O)C2CC(N2)C2=CSN=C12 | OCC1(O)c2nscc2C2CC1N2 | false | CCC1(C)C2CC(C2)C2CCCC21 | c1snc2c1C1CC(C2)N1 | 198.247 | 47.3783 | -0.2604 | 5 | 3 | 23 | 65.38 |
N=C1C2OC2C=C2C=CNC(=S)N12 | N=C1C2OC2C=C2C=CNC(=S)N12 | true | CC1CCCC2CC3CC3C(C)C12 | N=C1C2OC2C=C2C=CNC(=S)N12 | 193.231 | 51.1834 | 0.33237 | 3 | 2 | 20 | 51.65 |
NC(=S)NCCC1NCC1N1CC1 | NC(=S)NCCC1NCC1N1CC1 | true | CC(C)CCCC1CCC1C1CC1 | C1NCC1N1CC1 | 200.311 | 56.5568 | -1.1343 | 3 | 3 | 29 | 53.09 |
N=C1SN2OC3C(CCC3=O)C2=N1 | N=c1nc2n(s1)OC1C(=O)CCC21 | false | CC1CC2CC3C(C)CCC3C2C1 | N=c1nc2n(s1)OC1C(=O)CCC21 | 197.219 | 43.3087 | -0.31863 | 6 | 1 | 20 | 67.97 |
C1OC2C(OC2C2=NC=NS2)C=C1 | C1=CC2OC(c3ncns3)C2OC1 | false | C1CCC2C(C1)CC2C1CCCC1 | C1=CC2OC(c3ncns3)C2OC1 | 196.231 | 46.403 | 0.933 | 5 | 0 | 21 | 44.24 |
CC1CN1NC=CC1=C(Cl)C=NN1 | CC1CN1NC=Cc1[nH]ncc1Cl | false | CC1CCCC1CCCC1CC1C | C(=Cc1ccn[nH]1)NN1CC1 | 198.657 | 51.9354 | 1.2425 | 3 | 2 | 24 | 43.72 |
CCOCS(=O)(=O)C(C)CC=NO | CCOCS(=O)(=O)C(C)CC=NO | true | CCCCC(C)C(C)(C)CCCC | 209.267 | 49.7703 | 0.6338 | 5 | 1 | 28 | 75.96 | |
NC1=CSC(=O)N1C1(CNC1)C=C | C=CC1(n2c(N)csc2=O)CNC1 | false | CCC1(C2C(C)CCC2C)CCC1 | O=c1sccn1C1CNC1 | 197.263 | 54.0321 | -0.0235 | 5 | 2 | 24 | 60.05 |
CC(C)C1C(C#N)C1(C)S(N)(=O)=O | CC(C)C1C(C#N)C1(C)S(N)(=O)=O | true | CCC1C(C(C)C)C1(C)C(C)(C)C | C1CC1 | 202.279 | 48.9432 | 0.45918 | 3 | 1 | 27 | 83.95 |
CC#CC1=CN(OC1)S(=O)(=O)NO | CC#CC1=CN(S(=O)(=O)NO)OC1 | false | CCCC1CCC(C(C)(C)CC)C1 | C1=CNOC1 | 204.207 | 43.166 | -0.6356 | 4 | 2 | 21 | 78.87 |
CCC(=C)C1=C(O)C(CC#N)=CS1 | C=C(CC)c1scc(CC#N)c1O | false | CCCC1CCC(C(C)CC)C1C | c1ccsc1 | 193.271 | 54.6258 | 2.94298 | 3 | 1 | 24 | 44.02 |
CC(=O)C1=CSC=C1C=CNN=C | C=NNC=Cc1cscc1C(C)=O | false | CCCCCC1CCCC1C(C)C | c1ccsc1 | 194.259 | 56.0422 | 2.1266 | 4 | 1 | 23 | 41.46 |
NS(=O)(=O)C12CC1C(CCO2)C#C | C#CC1CCOC2(S(N)(=O)=O)CC12 | false | CCC1CCCC2(C(C)(C)C)CC12 | C1COC2CC2C1 | 201.247 | 46.8372 | -0.3392 | 3 | 1 | 24 | 69.39 |
NC1C2=C(CC3CC3C1=C)N=NS2 | C=C1C(N)c2snnc2CC2CC12 | false | CC1C(C)C2CC2CC2CCCC21 | C=C1Cc2snnc2CC2CC12 | 193.275 | 51.2784 | 1.2863 | 4 | 1 | 24 | 51.8 |
CC12OS(=O)(=O)C(C=C1)N(N)C2=N | CC12C=CC(N(N)C1=N)S(=O)(=O)O2 | false | CC1C2CCC(C)(CC2(C)C)C1C | N=C1NC2C=CC1OS2(=O)=O | 203.223 | 45.0909 | -0.84603 | 5 | 2 | 22 | 96.48 |
CC12CC1NN(CC=C)C(=S)NN2 | C=CCN1NC2CC2(C)NNC1=S | false | CCCC1CC2CC2(C)CCC1C | S=C1NNC2CC2NN1 | 198.295 | 55.7181 | -0.0973 | 3 | 3 | 27 | 39.33 |
CC1CC2(C)C1C(=O)CCS2(=O)=O | CC1CC2(C)C1C(=O)CCS2(=O)=O | true | CC1CCC(C)(C)C2(C)CC(C)C12 | O=C1CCS(=O)(=O)C2CCC12 | 202.275 | 49.0868 | 0.7887 | 3 | 0 | 27 | 51.21 |
CC1N(CCC(C)=O)C(=S)NC1=O | CC(=O)CCN1C(=S)NC(=O)C1C | false | CC(C)CCC1C(C)CC(C)C1C | O=C1CNC(=S)N1 | 200.263 | 52.2067 | 0.0707 | 3 | 1 | 25 | 49.41 |
NCC1C2NN(C(C=C)C12)C(N)=S | C=CC1C2C(CN)C2NN1C(N)=S | false | CCC1C(C(C)C)CC2C(CC)C12 | C1NNC2CC12 | 198.295 | 55.5675 | -0.8219 | 3 | 3 | 27 | 67.31 |
COC1=C(N)C=C2N(C)C(=N)SN12 | COc1c(N)cc2n(C)c(=N)sn12 | false | CCC1C(C)CC2C(C)C(C)CC12 | N=c1[nH]c2cccn2s1 | 198.251 | 51.0641 | 0.40957 | 6 | 2 | 23 | 68.44 |
CC1=COC2C(N)C2S(=O)(=O)N1O | CC1=COC2C(N)C2S(=O)(=O)N1O | true | CC1CCC2C(C)C2C(C)(C)C1C | O=S1(=O)NC=COC2CC21 | 206.223 | 42.9387 | -1.023 | 5 | 2 | 23 | 92.86 |
CNC(CNCC1=NSC=N1)C=O | CNC(C=O)CNCc1ncsn1 | false | CCC(CC)CCCC1CCCC1 | c1ncsn1 | 200.267 | 50.5274 | -0.5854 | 6 | 2 | 25 | 66.91 |
CN1C(C)=CC2=C1SC(=NO)N2O | Cc1cc2c(sc(=NO)n2O)n1C | false | CCC1CC2C(C)C(C)CC2C1C | N=c1[nH]c2cc[nH]c2s1 | 199.235 | 48.057 | 0.87692 | 6 | 2 | 22 | 62.68 |
CNCS(=O)(=O)C(=C)C(C)=C(C)C | C=C(C(C)=C(C)C)S(=O)(=O)CNC | false | CCCC(C)(C)C(C)C(C)C(C)C | 203.307 | 56.0345 | 1.4481 | 3 | 1 | 30 | 46.17 | |
CC(O)C1NC2C1(C)OCS2(=O)=O | CC(O)C1NC2C1(C)OCS2(=O)=O | true | CC(C)C1CC2C(C)(C)CCC12C | O=S1(=O)COC2CNC21 | 207.251 | 45.6693 | -1.1737 | 5 | 2 | 26 | 75.63 |
NCC1COS(=O)(=O)C1=CC1CC1 | NCC1COS(=O)(=O)C1=CC1CC1 | true | CCC1CCC(C)(C)C1CC1CC1 | O=S1(=O)OCCC1=CC1CC1 | 203.263 | 48.2232 | 0.2152 | 4 | 1 | 26 | 69.39 |
O=S1(=O)OCC=CCC=CCC#C1 | O=S1(=O)C#CCC=CCC=CCO1 | false | CC1(C)CCCCCCCCCC1 | O=S1(=O)C#CCC=CCC=CCO1 | 198.243 | 50.1618 | 1.1999 | 3 | 0 | 23 | 43.37 |
CC1C=CC2=CC(COC1=O)=CS2 | CC1C=Cc2cc(cs2)COC1=O | false | CC1CCC2CCC(CCC1C)C2 | O=C1CC=Cc2cc(cs2)CO1 | 194.255 | 52.313 | 2.4542 | 3 | 0 | 23 | 26.3 |
CN1C(=S)NC(=N)C11CC1(O)C#N | CN1C(=S)NC(=N)C12CC2(O)C#N | false | CCC1(C)CC12C(C)CC(C)C2C | N=C1NC(=S)NC12CC2 | 196.235 | 49.1342 | -0.81925 | 4 | 3 | 21 | 83.14 |
CC=CC1CS(=O)(=O)NC(=O)N1C | CC=CC1CS(=O)(=O)NC(=O)N1C | true | CCCC1CC(C)(C)CC(C)C1C | O=C1NCCS(=O)(=O)N1 | 204.251 | 48.6835 | -0.0841 | 3 | 1 | 25 | 66.48 |
CC1=NC(NCCS(O)(=O)=O)=CS1 | Cc1nc(NCCS(=O)(=O)O)cs1 | false | CC1CCC(CCCC(C)(C)C)C1 | c1cscn1 | 222.291 | 51.7563 | 0.75122 | 5 | 2 | 23 | 79.29 |
CC1=C2C=C(SN2C=C1N)C1CC1 | Cc1c(N)cn2sc(C3CC3)cc12 | false | CC1CC2CC(C3CC3)CC2C1C | c1cc2cc(C3CC3)sn2c1 | 192.287 | 56.3984 | 2.76882 | 3 | 1 | 25 | 30.43 |
CN1C=NC2=C(SN=N2)C1CCO | CN1C=Nc2nnsc2C1CCO | false | CCCC1C(C)CCC2CCCC21 | C1=Nc2nnsc2CN1 | 198.251 | 50.2678 | 0.5668 | 6 | 1 | 23 | 61.61 |
CC=C1CC(=C)C2OC1(C)S2(=O)=O | C=C1CC(=CC)C2(C)OC1S2(=O)=O | false | CCC1CC(C)C2CC1(C)C2(C)C | C=C1CC(=C)C2OC1S2(=O)=O | 200.259 | 49.7118 | 1.3799 | 3 | 0 | 25 | 43.37 |
CC1CC(=O)C2(C)C1N2NC(N)=S | CC1CC(=O)C2(C)C1N2NC(N)=S | true | CC(C)CC1C2C(C)CC(C)C12C | O=C1CCC2NC12 | 199.279 | 52.7411 | -0.2136 | 3 | 2 | 26 | 58.13 |
CS(=O)(=O)C1CC1CC=CC(N)=O | CS(=O)(=O)C1CC1CC=CC(N)=O | true | CC(C)CCCC1CC1C(C)(C)C | C1CC1 | 203.263 | 49.6902 | -0.1489 | 3 | 1 | 26 | 77.23 |
CC12OCOCC3NC1C2S3(=O)=O | CC12OCOCC3NC1C2S3(=O)=O | true | CC1(C)C2CCCCC3(C)C(C2)C13 | O=S1(=O)C2COCOC3C(N2)C31 | 205.235 | 43.7285 | -1.1557 | 5 | 1 | 24 | 64.63 |
ON=COC1=NC2=C(NC3CC23)S1 | ON=COc1nc2c(s1)NC1CC21 | false | CCCCC1CC2CC3CC3C2C1 | c1nc2c(s1)NC1CC21 | 197.219 | 47.7892 | 1.2208 | 6 | 2 | 20 | 66.74 |
CN(O)C=NNCCC1=CC=CS1 | CN(O)C=NNCCc1cccs1 | false | CC(C)CCCCCC1CCCC1 | c1ccsc1 | 199.279 | 54.0672 | 1.1445 | 4 | 2 | 26 | 47.86 |
CCN1CC2CC(CO2)N(N)C1=S | CCN1CC2CC(CO2)N(N)C1=S | true | CCC1CC2CCC(C2)C(C)C1C | S=C1NCC2CC(CO2)N1 | 201.295 | 54.0164 | -0.06 | 3 | 1 | 28 | 41.73 |
CNN1C(=N)SC=C1C1(CC1)C=O | CNn1c(C2(C=O)CC2)csc1=N | false | CCC1C(C)CCC1C1(CC)CC1 | N=c1[nH]c(C2CC2)cs1 | 197.263 | 50.4244 | 0.43287 | 5 | 2 | 24 | 57.88 |
C=COC(=C)N1C(=S)NCC11CC1 | C=COC(=C)N1C(=S)NCC12CC2 | false | CCCC(C)C1C(C)CCC12CC2 | S=C1NCC2(CC2)N1 | 196.275 | 54.8267 | 1.3404 | 2 | 1 | 25 | 24.5 |
CNC(=S)N(CCC#C)NC(C)=O | C#CCCN(NC(C)=O)C(=S)NC | false | CCCCC(CC(C)C)C(C)CC | 199.279 | 55.6304 | -0.1329 | 2 | 2 | 26 | 44.37 | |
COC1C(=C)COC(C#N)S1(=O)=O | C=C1COC(C#N)S(=O)(=O)C1OC | false | CCC1CCC(C)C(CC)C1(C)C | C=C1COCS(=O)(=O)C1 | 203.219 | 44.2098 | -0.19022 | 5 | 0 | 22 | 76.39 |
CC1=C(Cl)C(OCCNC=N)=CO1 | Cc1occ(OCCNC=N)c1Cl | false | CCCCCCC1CCC(C)C1C | c1ccoc1 | 202.641 | 50.7364 | 1.81689 | 3 | 2 | 24 | 58.25 |
CC1C2CS(=O)(=O)CNC(=NO)N12 | CC1C2CS(=O)(=O)CNC(=NO)N12 | true | CCC1CCC(C)(C)CC2C(C)C12 | N=C1NCS(=O)(=O)CC2CN12 | 205.239 | 46.1 | -1.2202 | 4 | 2 | 24 | 81.77 |
CC1(C)CN1C(=S)N(O)CCC#C | C#CCCN(O)C(=S)N1CC1(C)C | false | CCCCC(C)C(C)C1CC1(C)C | C1CN1 | 198.291 | 55.3255 | 1.08 | 2 | 1 | 27 | 26.48 |
NC1=CSC(=C1)C12CC1CC1NC21 | Nc1csc(C23CC2CC2NC23)c1 | false | CC1CCC(C23CC2CC2CC23)C1 | c1csc(C23CC2CC2NC23)c1 | 192.287 | 53.8451 | 1.3321 | 3 | 2 | 25 | 47.96 |
CC1C2C(C)CC(=C)S(=O)(=O)CN12 | C=C1CC(C)C2C(C)N2CS1(=O)=O | false | CC1CC(C)C(C)(C)CC2C(C)C12 | C=C1CCC2CN2CS1(=O)=O | 201.291 | 51.7968 | 0.9849 | 3 | 0 | 28 | 37.15 |
CC(C)C1=NSC2=C1C(=C)C1CC21 | C=C1c2c(C(C)C)nsc2C2CC12 | false | CC(C)C1CCC2C3CC3C(C)C12 | C=C1c2cnsc2C2CC12 | 191.299 | 56.085 | 3.3968 | 2 | 0 | 26 | 12.89 |
CC1=C(Cl)C2=NOC(=O)N2C(O)=C1 | Cc1cc(O)n2c(=O)onc2c1Cl | false | CC1CC(C)C2C(C)CCC2C1C | O=c1onc2ccccn12 | 200.581 | 45.1398 | 0.95492 | 5 | 1 | 18 | 67.74 |
CN=CN1CCC2CC2N(N)C1=S | CN=CN1CCC2CC2N(N)C1=S | true | CCCC1CCC2CC2C(C)C1C | S=C1NCCC2CC2N1 | 198.295 | 56.2584 | 0.1993 | 3 | 1 | 27 | 44.86 |
CCNC1C2=NSC=C2ONC1=N | CCNC1C(=N)NOc2csnc21 | false | CCCC1C(C)CCC2CCCC21 | N=C1Cc2nscc2ON1 | 198.251 | 50.0221 | 0.66797 | 5 | 3 | 23 | 70.03 |
CS(=O)(=O)N(NC1CC1)C=CCN | CS(=O)(=O)N(C=CCN)NC1CC1 | false | CCCCC(CC1CC1)C(C)(C)C | C1CC1 | 205.283 | 51.0349 | -0.6126 | 4 | 2 | 28 | 75.43 |
OCC1CS(=O)(=O)CCC2CC12O | O=S1(=O)CCC2CC2(O)C(CO)C1 | false | CCC1CC(C)(C)CCC2CC12C | O=S1(=O)CCC2CC2CC1 | 206.263 | 46.9034 | -0.8356 | 4 | 2 | 27 | 74.6 |
C=CCN=C1NC(=O)C2=CSN=C12 | C=CCN=C1NC(=O)c2csnc21 | false | CCCCC1CC(C)C2CCCC12 | N=C1NC(=O)c2csnc21 | 193.231 | 51.1812 | 0.8191 | 4 | 1 | 20 | 54.35 |
CNC1=CSN2NC(CN=C12)C#N | CNC1=CSN2NC(C#N)CN=C12 | false | CCC1CCC2C(CC)CCC2C1 | C1=CC2=NCCNN2S1 | 195.251 | 51.4114 | -0.18012 | 6 | 2 | 22 | 63.45 |
O=C1NC(OC2COC2C#C)=NS1 | C#CC1OCC1Oc1nsc(=O)[nH]1 | false | CCC1CCC1CC1CCC(C)C1 | O=c1[nH]c(OC2COC2)ns1 | 198.203 | 45.7237 | -0.3892 | 5 | 1 | 19 | 64.21 |
CC1=C(OC=O)C(N)C2=CSN=C12 | CC1=C(OC=O)C(N)c2csnc21 | false | CCCC1C(C)C2CCCC2C1C | C1=Cc2nscc2C1 | 196.231 | 48.7854 | 1.0605 | 5 | 1 | 21 | 65.21 |
CCC1(C2CO2)C(CN)OS1(=O)=O | CCC1(C2CO2)C(CN)OS1(=O)=O | true | CCC1CC(C)(C)C1(CC)C1CC1 | O=S1(=O)OCC1C1CO1 | 207.251 | 45.6092 | -0.7787 | 5 | 1 | 26 | 81.92 |
CN(CS(O)(=O)=O)C1CCCOC1 | CN(CS(=O)(=O)O)C1CCCOC1 | false | CC(CC(C)(C)C)C1CCCCC1 | C1CCOCC1 | 209.267 | 48.0196 | -0.0575 | 4 | 1 | 28 | 66.84 |
O=C1C=C2C=COCOC2S1(=O)=O | O=C1C=C2C=COCOC2S1(=O)=O | true | CC1CC2CCCCCC2C1(C)C | O=C1C=C2C=COCOC2S1(=O)=O | 202.187 | 41.9748 | -0.2881 | 5 | 0 | 19 | 69.67 |
CCN1NC=NCC(C)(C)NC1=S | CCN1NC=NCC(C)(C)NC1=S | true | CCC1CCCCC(C)(C)CC1C | S=C1NCCN=CNN1 | 200.311 | 58.6874 | 0.5079 | 3 | 2 | 29 | 39.66 |
CC1OCC2=C(N=C(CO)S2)C1=O | CC1OCc2sc(CO)nc2C1=O | false | CCC1CC2CCC(C)C(C)C2C1 | O=C1COCc2scnc21 | 199.231 | 46.6183 | 0.7368 | 5 | 1 | 22 | 59.42 |
CC(=O)N1OCC=CN(C=O)C1=S | CC(=O)N1OCC=CN(C=O)C1=S | true | CCC1CCCCC(C(C)C)C1C | S=C1NC=CCON1 | 200.219 | 48.113 | 0.0371 | 4 | 0 | 21 | 49.85 |
CCC1=C(C(N)C(C)C)C(=O)SN1 | CCc1[nH]sc(=O)c1C(N)C(C)C | false | CCC1CCC(C)C1C(C)C(C)C | O=c1cc[nH]s1 | 200.307 | 56.0841 | 1.6546 | 3 | 2 | 29 | 58.88 |
CC1C2CC1C(C)C(=O)S(=O)(=O)C2 | CC1C(=O)S(=O)(=O)CC2CC1C2C | false | CC1C2CC1C(C)C(C)C(C)(C)C2 | O=C1CC2CC(C2)CS1(=O)=O | 202.275 | 48.7188 | 0.8497 | 3 | 0 | 27 | 51.21 |
ONC(=S)NC1=CC2CNC1C2=O | O=C1C2C=C(NC(=S)NO)C1NC2 | false | CCC(C)CC1CC2CCC1C2C | O=C1C2C=CC1NC2 | 199.235 | 49.0266 | -1.1057 | 4 | 4 | 22 | 73.39 |
O=S1(=O)C2CC3NC2C=C(C#C)C13 | C#CC1=CC2NC3CC2S(=O)(=O)C13 | false | CCC1CC2CC3CC2C(C)(C)C13 | O=S1(=O)C2C=CC3NC2CC31 | 195.243 | 48.7405 | -0.5443 | 3 | 1 | 22 | 46.17 |
NNC(=O)C(=C)CNCS(O)(=O)=O | C=C(CNCS(=O)(=O)O)C(=O)NN | false | CCC(C)C(C)CCCC(C)(C)C | 209.227 | 45.8884 | -2.0326 | 5 | 4 | 24 | 121.52 | |
CC1(C)C(N)CC1C1=COC(=O)S1 | CC1(C)C(N)CC1c1coc(=O)s1 | false | CC1CCC(C2CC(C)C2(C)C)C1 | O=c1occ(C2CCC2)s1 | 199.275 | 51.9694 | 1.5421 | 4 | 1 | 26 | 56.23 |
CC1CN(O)S(=O)(=O)C2(OC12)C=C | C=CC12OC1C(C)CN(O)S2(=O)=O | false | CCC12CC1C(C)CC(C)C2(C)C | O=S1(=O)NCCC2OC21 | 205.235 | 44.3773 | -0.0618 | 4 | 1 | 24 | 70.14 |
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