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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=C(NC=O)SN=C1C(C)N | CCc1c(C(C)N)nsc1NC=O | false | CCCC1CCC(C(C)C)C1CC | c1cnsc1 | 199.279 | 53.7811 | 1.2935 | 4 | 2 | 26 | 68.01 |
C=CCC1C2CC(NC(=S)N12)C#C | C#CC1CC2C(CC=C)N2C(=S)N1 | false | CCCC1C2CC(CC)CC(C)C12 | S=C1NCCC2CN12 | 192.287 | 57.2007 | 0.8953 | 1 | 1 | 25 | 15.04 |
CC12CN1C(CC2=O)C1=CSC=C1 | CC12CN1C(c1ccsc1)CC2=O | false | CC1CC(C2CCCC2)C2CC12C | O=C1CC(c2ccsc2)N2CC12 | 193.271 | 51.795 | 1.8363 | 3 | 0 | 24 | 20.08 |
CNS(=O)(=O)CCCOC1CC1O | CNS(=O)(=O)CCCOC1CC1O | true | CCC(C)(C)CCCCC1CC1C | C1CC1 | 209.267 | 47.8273 | -0.9245 | 4 | 2 | 28 | 75.63 |
OC(C=C)C(=C)C1=NS(=O)(=O)N=C1 | C=CC(O)C(=C)C1=NS(=O)(=O)N=C1 | false | CCC(C)C(C)C1CCC(C)(C)C1 | O=S1(=O)N=CC=N1 | 200.219 | 50.1906 | -0.1403 | 3 | 1 | 21 | 79.09 |
CN=CN1CCC2=C1S(=O)(=O)CC2 | CN=CN1CCC2=C1S(=O)(=O)CC2 | true | CCCC1CCC2CCC(C)(C)C12 | O=S1(=O)CCC2=C1NCC2 | 200.263 | 51.1688 | 0.3803 | 3 | 0 | 25 | 49.74 |
ClC1=CNN(C1=N)C1=CC2CC1C2 | N=c1c(Cl)c[nH]n1C1=CC2CC1C2 | false | CC1CCC(C2CC3CC2C3)C1C | N=c1cc[nH]n1C1=CC2CC1C2 | 195.653 | 50.1344 | 1.82977 | 2 | 2 | 23 | 44.57 |
CC1OCC2OCS(=O)(=O)C2(C)O1 | CC1OCC2OCS(=O)(=O)C2(C)O1 | true | CC1CCC2CCC(C)(C)C2(C)C1 | O=S1(=O)COC2COCOC21 | 208.235 | 43.5638 | -0.1335 | 5 | 0 | 25 | 61.83 |
O=C1CCCN2C1C1CC1S2(=O)=O | O=C1CCCN2C1C1CC1S2(=O)=O | true | CC1CCCC2C1C1CC1C2(C)C | O=C1CCCN2C1C1CC1S2(=O)=O | 201.247 | 45.5498 | -0.2482 | 3 | 0 | 24 | 54.45 |
OC(CC1CO1)C1CCS(=O)(=O)O1 | O=S1(=O)CCC(C(O)CC2CO2)O1 | false | CC(CC1CC1)C1CCC(C)(C)C1 | O=S1(=O)CCC(CCC2CO2)O1 | 208.235 | 43.6406 | -0.7451 | 5 | 1 | 25 | 76.13 |
CC1(CN)C2CN1C1=C2SC(=O)S1 | CC1(CN)C2CN1c1sc(=O)sc12 | false | CCC1(C)C2CC1C1CC(C)CC12 | O=c1sc2c(s1)N1CC2C1 | 214.315 | 56.0124 | 0.8044 | 5 | 1 | 23 | 46.33 |
CC12OCC3(CC1OS3(=O)=O)C2N | CC12OCC3(CC1OS3(=O)=O)C2N | true | CC1C2(C)CCC13CC2CC3(C)C | O=S1(=O)OC2CC13COC2C3 | 205.235 | 43.4732 | -1.0263 | 5 | 1 | 24 | 78.62 |
CC12NC3C4C(CC14)OC3S2(=O)=O | CC12NC3C4C(CC41)OC3S2(=O)=O | false | CC1(C)C2CC3CC4C3C2CC41C | O=S1(=O)C2NC3C4C(CC42)OC31 | 201.247 | 44.5065 | -0.5362 | 4 | 1 | 24 | 55.4 |
NN=C1SC2=C(CC=CO2)N1C=C | C=Cn1c2c(sc1=NN)OC=CC2 | false | CCC1CC2CCCCC2C1CC | N=c1[nH]c2c(s1)OC=CC2 | 195.247 | 51.9184 | 0.8731 | 5 | 1 | 22 | 52.54 |
OC1=C(Cl)C(=O)NC2=C1CNCC2 | O=c1[nH]c2c(c(O)c1Cl)CNCC2 | false | CC1CC2CCCCC2C(C)C1C | O=c1ccc2c([nH]1)CCNC2 | 200.625 | 49.1482 | 0.3796 | 3 | 3 | 22 | 65.12 |
CC1=C(C(=CCC1)C#C)S(O)(=O)=O | C#CC1=CCCC(C)=C1S(=O)(=O)O | false | CCC1CCCC(C)C1C(C)(C)C | C1=CCCC=C1 | 198.243 | 50.3986 | 1.5016 | 2 | 1 | 23 | 54.37 |
CCC1C2(C)OS(=O)(=O)NC12C#N | CCC1C2(C#N)NS(=O)(=O)OC12C | false | CCC1C2(C)CC(C)(C)CC12CC | O=S1(=O)NC2CC2O1 | 202.235 | 43.6705 | -0.08812 | 4 | 1 | 23 | 79.19 |
CC1C(N)C1(NC(=S)NO)C(C)=C | C=C(C)C1(NC(=S)NO)C(C)C1N | false | CCC(C)CC1(C(C)C)C(C)C1C | C1CC1 | 201.295 | 55.3403 | 0.1316 | 3 | 4 | 28 | 70.31 |
NC(=O)N1C(CO)CC=CNC1=S | NC(=O)N1C(=S)NC=CCC1CO | false | CCC1CCCCC(C)C1C(C)C | S=C1NC=CCCN1 | 201.251 | 51.7869 | -0.4801 | 3 | 3 | 24 | 78.59 |
O=S1(=O)C=CN2OC(=NN=C12)C#N | N#CC1=NN=C2N(C=CS2(=O)=O)O1 | false | CCC1CCC2C(CCC2(C)C)C1 | O=S1(=O)C=CN2OC=NN=C21 | 198.163 | 41.4668 | -0.67372 | 7 | 0 | 15 | 95.12 |
CC=CC1NC2(COS2(=O)=O)C=C1 | CC=CC1C=CC2(COS2(=O)=O)N1 | false | CCCC1CCC2(CCC2(C)C)C1 | O=S1(=O)OCC12C=CCN2 | 201.247 | 48.4805 | 0.1468 | 4 | 1 | 24 | 55.4 |
OC1C2NC2C(=N)NC2=NSC=C12 | N=C1Nc2nscc2C(O)C2NC12 | false | CC1CC2CCCC2C(C)C2CC12 | N=C1Nc2nscc2CC2NC12 | 196.235 | 49.1349 | -0.08033 | 5 | 4 | 21 | 90.94 |
ClC1=CN2C(OC3=C2C=NC3=O)=C1 | O=C1N=Cc2c1oc1cc(Cl)cn21 | false | CC1CC2CC3C(C)CCC3C2C1 | O=C1N=Cc2c1oc1cccn21 | 194.577 | 46.5975 | 1.7584 | 3 | 0 | 16 | 46.98 |
C=CC1C2C3=CSC=C3OC12C=O | C=CC1C2c3cscc3OC12C=O | false | CCC1C2C3CCCC3CC12CC | c1scc2c1OC1CC21 | 192.239 | 50.17 | 1.9776 | 3 | 0 | 21 | 26.3 |
CC1=CCC(=C)CS(=O)(=O)C=C1N | C=C1CC=C(C)C(N)=CS(=O)(=O)C1 | false | CC1CCC(C)C(C)CC(C)(C)C1 | C=C1CC=CC=CS(=O)(=O)C1 | 199.275 | 53.5712 | 1.1075 | 3 | 1 | 26 | 60.16 |
C=CC1CCCC2=NC(=O)SN2O1 | C=CC1CCCc2nc(=O)sn2O1 | false | CCC1CCCC2CC(C)CC2C1 | O=c1nc2n(s1)OCCCC2 | 198.247 | 49.877 | 0.6243 | 5 | 0 | 23 | 44.12 |
CC12NC(C#C)C(C1C=O)S2(=O)=O | C#CC1NC2(C)C(C=O)C1S2(=O)=O | false | CCC1CC2(C)C(CC)C1C2(C)C | O=S1(=O)C2CNC1C2 | 199.231 | 46.4235 | -1.0803 | 4 | 1 | 22 | 63.24 |
CCCOC1=NC(CC(N)=O)=CS1 | CCCOc1nc(CC(N)=O)cs1 | false | CCCCC1CCC(CC(C)C)C1 | c1cscn1 | 200.263 | 50.7984 | 0.9597 | 4 | 1 | 25 | 65.21 |
C=CC1=CN2NC(=O)C(C#N)=C2S1 | C=Cc1cn2[nH]c(=O)c(C#N)c2s1 | false | CCC1CC2CC(C)C(CC)C2C1 | O=c1cc2sccn2[nH]1 | 191.215 | 50.7007 | 1.20378 | 4 | 1 | 18 | 61.06 |
CC12CC3CC1(O)S(=O)(=O)C(C3)O2 | CC12CC3CC(O1)S(=O)(=O)C2(O)C3 | false | CC12CC3CC(C1)C(C)(C)C2(C)C3 | O=S1(=O)C2CC3CC(O2)C1C3 | 204.247 | 44.4886 | 0.0185 | 4 | 1 | 25 | 63.6 |
CC=C1NC(=S)NC2(C)CC(C2)O1 | CC=C1NC(=S)NC2(C)CC(C2)O1 | true | CCC1CC(C)CC2(C)CC(C1)C2 | C=C1NC(=S)NC2CC(C2)O1 | 198.291 | 55.1384 | 1.2631 | 2 | 2 | 27 | 33.29 |
CC12CC(NNC(=O)NC1)S2(=O)=O | CC12CNC(=O)NNC(C1)S2(=O)=O | false | CC1CCC2CC(C)(CC1)C2(C)C | O=C1NCC2CC(NN1)S2(=O)=O | 205.239 | 45.3999 | -1.2929 | 4 | 3 | 24 | 87.3 |
CCN1CC2=C(OC(C)C)SC=C12 | CCN1Cc2c1csc2OC(C)C | false | CCC1CC2C(CC(C)C)CCC12 | c1scc2c1CN2 | 197.303 | 56.807 | 2.8752 | 3 | 0 | 28 | 12.47 |
CC1=NC2=C(N)C(Cl)=C(N)N=C2O1 | Cc1nc2c(N)c(Cl)c(N)nc2o1 | false | CC1CC2CC(C)C(C)C(C)C2C1 | c1cnc2ocnc2c1 | 198.613 | 50.3758 | 1.34902 | 5 | 2 | 20 | 90.96 |
ON1SC=C(CC#C)C1=NN1CC1 | C#CCc1csn(O)c1=NN1CC1 | false | CCCC1CCC(C)C1CC1CC1 | c1cc(=NN2CC2)[nH]s1 | 195.247 | 49.1665 | 0.0939 | 5 | 1 | 22 | 40.53 |
CCC1C2C(CN2C(N)=S)NC1C | CCC1C(C)NC2CN(C(N)=S)C21 | false | CCC1C(C)CC2CC(C(C)C)C21 | C1CC2NCC2N1 | 199.323 | 57.4461 | 0.3007 | 2 | 2 | 30 | 41.29 |
CC1=CC(C(=O)C1)C1=C(Cl)C=CO1 | CC1=CC(c2occc2Cl)C(=O)C1 | false | CC1CC(C)C(C2CCCC2C)C1 | O=C1CC=CC1c1ccco1 | 196.633 | 49.84 | 2.9357 | 2 | 0 | 22 | 30.21 |
NC(=S)N1CC1C1NS(=O)(=O)C=C1 | NC(=S)N1CC1C1C=CS(=O)(=O)N1 | false | CC(C)C1CC1C1CCC(C)(C)C1 | O=S1(=O)C=CC(C2CN2)N1 | 219.291 | 52.2629 | -1.2705 | 3 | 2 | 22 | 75.2 |
OC1CCCOC(CS(O)(=O)=O)C1 | O=S(=O)(O)CC1CC(O)CCCO1 | false | CC1CCCCC(CC(C)(C)C)C1 | C1CCCOCC1 | 210.251 | 46.0134 | -0.1958 | 4 | 2 | 27 | 83.83 |
CC1=C2N3CC(N)(C3)CNC2=CS1 | Cc1scc2c1N1CC(N)(CN2)C1 | false | CC1CCC2CCC3(C)CC(C3)C12 | c1scc2c1NCC1CN2C1 | 195.291 | 56.6771 | 0.99952 | 4 | 2 | 26 | 41.29 |
NC1C(=CNS1(=O)=O)C1=CC=CC1 | NC1C(C2=CC=CC2)=CNS1(=O)=O | false | CC1C(C2CCCC2)CCC1(C)C | O=S1(=O)CC(C2=CC=CC2)=CN1 | 198.247 | 49.9539 | -0.0256 | 3 | 2 | 23 | 72.19 |
OCC1(CC2CC2)CCNS1(=O)=O | O=S1(=O)NCCC1(CO)CC1CC1 | false | CCC1(CC2CC2)CCCC1(C)C | O=S1(=O)NCCC1CC1CC1 | 205.279 | 48.6973 | -0.1593 | 3 | 2 | 28 | 66.4 |
CNN=C(C)N=C1SNC(C)=C1Cl | CNN=C(C)N=c1s[nH]c(C)c1Cl | false | CCCC(C)CC1CCC(C)C1C | N=c1cc[nH]s1 | 218.713 | 56.1484 | 1.49152 | 3 | 2 | 24 | 52.54 |
CC(N)CC12CNC1S(=O)(=O)NN2 | CC(N)CC12CNC1S(=O)(=O)NN2 | true | CC(C)CC12CCC1C(C)(C)CC2 | O=S1(=O)NNC2CNC21 | 206.271 | 47.9793 | -2.1706 | 5 | 4 | 27 | 96.25 |
CC1OC2=C(SC(O)=C2)C1=CC#C | C#CC=C1c2sc(O)cc2OC1C | false | CCCC1C(C)CC2CC(C)CC21 | C=C1COc2ccsc21 | 192.239 | 52.8838 | 2.2512 | 3 | 1 | 21 | 29.46 |
C1CC11C2=CNN=C2C2=CSC=C12 | c1scc2c1-c1n[nH]cc1C21CC1 | false | C1CC2C3CCCC3C3(CC3)C2C1 | c1scc2c1-c1n[nH]cc1C21CC1 | 188.255 | 51.9147 | 2.5315 | 2 | 1 | 21 | 28.68 |
CC1C(C#C)N1CCC1=NC=CS1 | C#CC1C(C)N1CCc1nccs1 | false | CCC1C(C)C1CCC1CCCC1 | c1csc(CCN2CC2)n1 | 192.287 | 54.607 | 1.3915 | 3 | 0 | 25 | 15.9 |
OCCC1=CC(Cl)=C2ON=CC2=C1 | OCCc1cc(Cl)c2oncc2c1 | false | CCCC1CC(C)C2CCCC2C1 | c1ccc2oncc2c1 | 197.621 | 49.8088 | 2.016 | 3 | 1 | 21 | 46.26 |
CC1NC2C3OC1OC3(C)S2(=O)=O | CC1NC2C3OC1OC3(C)S2(=O)=O | true | CC1CC2C3CC1CC3(C)C2(C)C | O=S1(=O)C2NCC3OC2C1O3 | 205.235 | 43.4565 | -0.8097 | 5 | 1 | 24 | 64.63 |
CC1OC2=C(O)SC=C2OC1C=C | C=CC1Oc2csc(O)c2OC1C | false | CCC1CC2CCC(C)C2CC1C | c1scc2c1OCCO2 | 198.243 | 50.6868 | 2.168 | 4 | 1 | 23 | 38.69 |
CC(C=C)C(=O)NC1=COC(=O)S1 | C=CC(C)C(=O)Nc1coc(=O)s1 | false | CCC(C)C(C)CC1CCC(C)C1 | O=c1occs1 | 199.231 | 50.8457 | 1.4619 | 4 | 1 | 22 | 59.31 |
OS(=O)(=O)C1C2OC3(CC3C12)C#C | C#CC12CC1C1C(O2)C1S(=O)(=O)O | false | CCC12CC3C(C3C(C)(C)C)C1C2 | C1C2OC3CC3C12 | 200.215 | 43.3706 | -0.3367 | 3 | 1 | 21 | 63.6 |
CC1CC(C1)C(NC(=S)NO)C=C | C=CC(NC(=S)NO)C1CC(C)C1 | false | CCC(C)CC(CC)C1CC(C)C1 | C1CCC1 | 200.307 | 56.5289 | 1.4404 | 2 | 3 | 29 | 44.29 |
NC(=S)N1NC(=O)N2C=CCC=C12 | NC(=S)N1NC(=O)N2C=CCC=C21 | false | CC(C)C1CC(C)C2CCCCC12 | O=C1NNC2=CCC=CN12 | 196.235 | 50.8351 | 0.231 | 2 | 2 | 21 | 61.6 |
CCCC1CN1C(=S)N(C)CCO | CCCC1CN1C(=S)N(C)CCO | true | CCCC(C)C(C)C1CC1CCC | C1CN1 | 202.323 | 57.7158 | 0.6797 | 2 | 1 | 31 | 26.48 |
ON=CCC1=CN2SC(=N)NC2=C1 | N=c1[nH]c2cc(CC=NO)cn2s1 | false | CCCCC1CC2CC(C)CC2C1 | N=c1[nH]c2cccn2s1 | 196.235 | 49.4619 | 0.81087 | 5 | 3 | 21 | 76.64 |
CCCC1=CNC(=N1)C1=CSN=C1 | CCCc1c[nH]c(-c2cnsc2)n1 | false | CCCC1CCC(C2CCCC2)C1 | c1c[nH]c(-c2cnsc2)n1 | 193.275 | 53.6907 | 2.4857 | 3 | 1 | 24 | 41.57 |
CC(=C)C(=C)NC(=S)N(C=C)C=C | C=CN(C=C)C(=S)NC(=C)C(=C)C | false | CCC(CC)C(C)CC(C)C(C)C | 194.303 | 61.9207 | 2.5397 | 1 | 1 | 27 | 15.27 | |
COCS(=O)(=O)C1(CCN1C)C=C | C=CC1(S(=O)(=O)COC)CCN1C | false | CCCC(C)(C)C1(CC)CCC1C | C1CNC1 | 205.279 | 50.9708 | 0.2229 | 4 | 0 | 28 | 46.61 |
CNC1=CC(Cl)=C(Cl)C(=O)N1OC | CNc1cc(Cl)c(Cl)c(=O)n1OC | false | CCC1CC(C)C(C)C(C)C1CC | O=c1cccc[nH]1 | 223.059 | 52.7727 | 1.2552 | 4 | 1 | 21 | 43.26 |
NC1=C(NC2=CSC=C2)NC=C1O | Nc1c(O)c[nH]c1Nc1ccsc1 | false | CC1CCC(CC2CCCC2)C1C | c1c[nH]c(Nc2ccsc2)c1 | 195.247 | 54.4716 | 2.1076 | 4 | 4 | 22 | 74.07 |
COC1(C)CCC1OS(=O)(=O)C#N | COC1(C)CCC1OS(=O)(=O)C#N | true | CCC(C)(C)CC1CCC1(C)CC | C1CCC1 | 205.235 | 44.0538 | 0.38138 | 5 | 0 | 24 | 76.39 |
C=C1C2CCC(C(C2)C#N)S1(=O)=O | C=C1C2CCC(C(C#N)C2)S1(=O)=O | false | CCC1CC2CCC1C(C)(C)C2C | C=C1C2CCC(CC2)S1(=O)=O | 197.259 | 48.2918 | 1.23698 | 3 | 0 | 24 | 57.93 |
NS(=O)(=O)C#CC(=C)OCC1CC1 | C=C(C#CS(N)(=O)=O)OCC1CC1 | false | CC(CCC1CC1)CCC(C)(C)C | C1CC1 | 201.247 | 48.6992 | 0.1761 | 3 | 1 | 24 | 69.39 |
CONC(=S)N1NC2CC2(C)C1=N | CONC(=S)N1NC2CC2(C)C1=N | true | CCCC(C)C1CC2CC2(C)C1C | N=C1NNC2CC12 | 200.267 | 51.9561 | -0.00163 | 4 | 3 | 25 | 60.38 |
CC(=O)C#CC1=C2SC=NN2N=N1 | CC(=O)C#Cc1nnn2ncsc12 | false | CC(C)CCC1CCC2CCCC21 | c1nn2nncc2s1 | 192.203 | 46.218 | 0.1263 | 6 | 0 | 17 | 60.15 |
NC1C2C1C(=O)NOC1=CSC=C21 | NC1C2C(=O)NOc3cscc3C12 | false | CC1CCC2CCCC2C2C(C)C12 | O=C1NOc2cscc2C2CC12 | 196.231 | 47.2961 | 0.2124 | 4 | 2 | 21 | 64.35 |
CCN(C(N)=S)C(=O)C1(C)CC1O | CCN(C(=O)C1(C)CC1O)C(N)=S | false | CCC(C(C)C)C(C)C1(C)CC1C | C1CC1 | 202.279 | 52.9032 | -0.1506 | 3 | 2 | 27 | 66.56 |
CN1CCC2=CSC=C2C1(C)C#C | C#CC1(C)c2cscc2CCN1C | false | CCC1(C)C(C)CCC2CCCC21 | c1scc2c1CCNC2 | 191.299 | 56.838 | 2.0844 | 2 | 0 | 26 | 3.24 |
CC(C)N=C1NC(=CS1)C1CCO1 | CC(C)N=c1[nH]c(C2CCO2)cs1 | false | CC(C)CC1CCC(C2CCC2)C1 | N=c1[nH]c(C2CCO2)cs1 | 198.291 | 52.6787 | 1.8467 | 3 | 1 | 27 | 37.38 |
NCC1=NSC2=C1CC1ON=CC21 | NCc1nsc2c1CC1ON=CC21 | false | CCC1CCC2C3CCCC3CC12 | C1=NOC2Cc3cnsc3C12 | 195.247 | 49.8154 | 0.6261 | 5 | 1 | 22 | 60.5 |
CC(=O)NC=NC1=C(Cl)C(N)=CS1 | CC(=O)NC=Nc1scc(N)c1Cl | false | CC(C)CCCC1CCC(C)C1C | c1ccsc1 | 217.681 | 55.7101 | 1.7796 | 4 | 2 | 21 | 67.48 |
CC=C(C)C(=CC#C)S(=O)(=O)C=O | C#CC=C(C(C)=CC)S(=O)(=O)C=O | false | CCCC(C(C)CC)C(C)(C)CC | 198.243 | 52.0173 | 1.0747 | 3 | 0 | 23 | 51.21 | |
CCC12CC1(C)N(C)S(=O)(=O)N2O | CCC12CC1(C)N(C)S(=O)(=O)N2O | true | CCC12CC1(C)C(C)C(C)(C)C2C | O=S1(=O)NC2CC2N1 | 206.267 | 46.3523 | 0.179 | 3 | 1 | 27 | 60.85 |
CCCC1(N)C2CC1(N)S(=O)(=O)O2 | CCCC1(N)C2CC1(N)S(=O)(=O)O2 | true | CCCC1(C)C2CC(C)(C)C1(C)C2 | O=S1(=O)OC2CC1C2 | 206.267 | 47.1546 | -0.7287 | 5 | 2 | 27 | 95.41 |
C1CC23C(OC4=CSN=C24)C3C=C1 | C1=CC2C3Oc4csnc4C23CC1 | false | C1CC2CC3C4CCCCC43C2C1 | C1=CC2C3Oc4csnc4C23CC1 | 191.255 | 50.072 | 2.1217 | 3 | 0 | 22 | 22.12 |
COCC1C(C)OCC2=NSN=C12 | COCC1c2nsnc2COC1C | false | CCCC1C(C)CCC2CCCC21 | C1Cc2nsnc2CO1 | 200.263 | 48.777 | 1.1868 | 5 | 0 | 25 | 44.24 |
O=S(=O)(C1CO1)C1CCCC2CN12 | O=S(=O)(C1CO1)C1CCCC2CN21 | false | CC(C)(C1CC1)C1CCCC2CC21 | O=S(=O)(C1CO1)C1CCCC2CN21 | 203.263 | 46.7928 | -0.0483 | 4 | 0 | 26 | 49.68 |
OC1C(C#C)C(C=O)C(=O)S1(=O)=O | C#CC1C(C=O)C(=O)S(=O)(=O)C1O | false | CCC1C(CC)C(C)C(C)(C)C1C | O=C1CCCS1(=O)=O | 202.187 | 41.8106 | -1.6757 | 5 | 1 | 19 | 88.51 |
COC1=CC=CC2=NSC(=NC)N12 | CN=c1snc2cccc(OC)n12 | false | CCC1CCCC2CCC(CC)C12 | N=c1snc2ccccn12 | 195.247 | 51.108 | 0.9349 | 5 | 0 | 22 | 38.89 |
NC1=CC(NC=O)=C2COC2=C1Cl | Nc1cc(NC=O)c2c(c1Cl)OC2 | false | CCCC1CC(C)C(C)C2CCC12 | c1ccc2c(c1)CO2 | 198.609 | 49.8831 | 1.3829 | 3 | 2 | 20 | 64.35 |
CC1C(O)C1(C1CC1N)S(N)(=O)=O | CC1C(O)C1(C1CC1N)S(N)(=O)=O | true | CC1CC1C1(C(C)(C)C)C(C)C1C | C1CC1C1CC1 | 206.267 | 47.0914 | -1.6285 | 4 | 3 | 27 | 106.41 |
CC1CC2=C(CC1C)C(C)=C(C)S2 | Cc1sc2c(c1C)CC(C)C(C)C2 | false | CC1CC2CC(C)C(C)C2CC1C | c1cc2c(s1)CCCC2 | 194.343 | 59.529 | 3.73574 | 1 | 0 | 31 | 0 |
NC(=S)NC1=CC=COCC(=N)N1 | N=C1COC=CC=C(NC(N)=S)N1 | false | CC(C)CC1CCCCCC(C)C1 | N=C1COC=CC=CN1 | 198.251 | 53.9585 | -0.22823 | 3 | 4 | 23 | 83.16 |
CC1=CC2=NOCC=CN2S1(=O)=O | CC1=CC2=NOCC=CN2S1(=O)=O | true | CC1CC2CCCCCC2C1(C)C | O=S1(=O)C=CC2=NOCC=CN21 | 200.219 | 47.0428 | 0.393 | 4 | 0 | 21 | 58.97 |
OCC1CC11CS(=O)(=O)CN1N=C | C=NN1CS(=O)(=O)CC12CC2CO | false | CCC1CC(C)(C)CC12CC2CC | O=S1(=O)CNC2(CC2)C1 | 204.251 | 47.9656 | -0.9591 | 5 | 1 | 25 | 69.97 |
O=C1SC=C2CC(CNN12)C1CC1 | O=c1scc2n1NCC(C1CC1)C2 | false | CC1CCC2CC(C3CC3)CCC12 | O=c1scc2n1NCC(C1CC1)C2 | 196.275 | 52.7247 | 1.0356 | 4 | 1 | 25 | 34.03 |
CC1(CC1)C(O)C1COS(=O)(=O)C1 | CC1(C(O)C2COS(=O)(=O)C2)CC1 | false | CC(C1CCC(C)(C)C1)C1(C)CC1 | O=S1(=O)CC(CC2CC2)CO1 | 206.263 | 46.5766 | 0.1236 | 4 | 1 | 27 | 63.6 |
C=C1NC(=S)NC2(CC2CO1)C=O | C=C1NC(=S)NC2(C=O)CC2CO1 | false | CCC12CC(C)CC(C)CCC1C2 | C=C1NC(=S)NC2CC2CO1 | 198.247 | 50.8634 | -0.0905 | 3 | 2 | 23 | 50.36 |
CC1CCCNC2C1=NOS2(=O)=O | CC1CCCNC2C1=NOS2(=O)=O | true | CC1CCCCC2C1CCC2(C)C | O=S1(=O)ON=C2CCCCNC21 | 204.251 | 47.6285 | 0.048 | 5 | 1 | 25 | 67.76 |
CC1N2CCC2CC(=N)NS1(=O)=O | CC1N2CCC2CC(=N)NS1(=O)=O | true | CC1CC2CCC2C(C)C(C)(C)C1 | N=C1CC2CCN2CS(=O)(=O)N1 | 203.267 | 48.9722 | -0.29293 | 4 | 2 | 26 | 73.26 |
CC1=CC(CO)=C(NCC=NO)S1 | Cc1cc(CO)c(NCC=NO)s1 | false | CCCCCC1CC(C)CC1CC | c1ccsc1 | 200.263 | 53.747 | 1.42072 | 5 | 3 | 25 | 64.85 |
CCC1(CN2CC2)CCNC(=S)N1 | CCC1(CN2CC2)CCNC(=S)N1 | true | CCC1(CC2CC2)CCCC(C)C1 | S=C1NCCC(CN2CC2)N1 | 199.323 | 57.8154 | 0.3186 | 2 | 2 | 30 | 27.07 |
CC(CCNC(N)=S)(ON=C)C=O | C=NOC(C)(C=O)CCNC(N)=S | false | CCCC(C)(CC)CCCC(C)C | 203.267 | 54.5081 | -0.2005 | 4 | 2 | 26 | 76.71 | |
CC1N2C(=S)N(C)C3=CC=CCC123 | CC1N2C(=S)N(C)C3=CC=CCC312 | false | CC1C(C)C2C(C)C23CCCCC13 | S=C1NC2=CC=CCC23CN13 | 192.287 | 56.233 | 1.5034 | 1 | 0 | 25 | 6.25 |
COCC1OC(C(C)C#N)S1(=O)=O | COCC1OC(C(C)C#N)S1(=O)=O | true | CCCC1CC(C(C)CC)C1(C)C | O=S1(=O)COC1 | 205.235 | 44.2338 | -0.11032 | 5 | 0 | 24 | 76.39 |
CC1CC2(CC2CCS1(=O)=O)C=O | CC1CC2(C=O)CC2CCS1(=O)=O | false | CCC12CC(C)C(C)(C)CCC1C2 | O=S1(=O)CCC2CC2CC1 | 202.275 | 49.0868 | 0.7887 | 3 | 0 | 27 | 51.21 |
OCC1CC=NOCS(=O)(=O)CN1 | O=S1(=O)CNC(CO)CC=NOC1 | false | CCC1CCCCCC(C)(C)CC1 | O=S1(=O)CNCCC=NOC1 | 208.239 | 46.8573 | -1.3272 | 6 | 2 | 25 | 87.99 |
CC=C1CON(C1)C(=S)N(N)C=O | CC=C1CON(C(=S)N(N)C=O)C1 | false | CCC1CCC(C(C)C(C)CC)C1 | C=C1CNOC1 | 201.251 | 51.1034 | -0.2031 | 4 | 1 | 24 | 58.8 |
OS(=O)(=O)CCNCC1NC1C#N | N#CC1NC1CNCCS(=O)(=O)O | false | CCC1CC1CCCCC(C)(C)C | C1CN1 | 205.239 | 45.61 | -1.67222 | 5 | 3 | 24 | 112.13 |
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