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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC(=S)N1NCC2CC1(C)CN2 | CNC(=S)N1NCC2CC1(C)CN2 | true | CCC(C)C1CCC2CCC1(C)C2 | C1NNC2CNC1C2 | 200.311 | 56.3121 | -0.5685 | 3 | 3 | 29 | 39.33 |
CCC1CC2CCC1S(=O)(=O)NC2 | CCC1CC2CCC1S(=O)(=O)NC2 | true | CCC1CC2CCC1C(C)(C)CC2 | O=S1(=O)NCC2CCC1CC2 | 203.307 | 51.8325 | 1.1143 | 2 | 1 | 30 | 46.17 |
CCC(=C)C1ONS(=O)(=O)C11CC1 | C=C(CC)C1ONS(=O)(=O)C12CC2 | false | CCC(C)C1CCC(C)(C)C12CC2 | O=S1(=O)NOCC12CC2 | 203.263 | 48.3245 | 0.7184 | 3 | 1 | 26 | 55.4 |
CC(CC=O)NC1C=NOS1(=O)=O | CC(CC=O)NC1C=NOS1(=O)=O | true | CCCC(C)CC1CCCC1(C)C | O=S1(=O)CC=NO1 | 206.223 | 45.5635 | -0.7746 | 6 | 1 | 23 | 84.83 |
CC=C(C1CCN1)S(=O)(=O)N(C)N | CC=C(C1CCN1)S(=O)(=O)N(C)N | true | CCC(C1CCC1)C(C)(C)C(C)C | C1CNC1 | 205.283 | 51.0349 | -0.6126 | 4 | 2 | 28 | 75.43 |
CC(=CCCN)C1=C2NCC2=CS1 | CC(=CCCN)c1scc2c1NC2 | false | CCCCC(C)C1CCC2CCC21 | c1scc2c1CN2 | 194.303 | 58.9681 | 2.4257 | 3 | 2 | 27 | 38.05 |
CN=C1CCON1S(=O)(=O)C(C)C | CN=C1CCON1S(=O)(=O)C(C)C | true | CCC1CCCC1C(C)(C)C(C)C | N=C1CCON1 | 206.267 | 49.8228 | 0.3902 | 4 | 0 | 27 | 58.97 |
COCC1=C(C)SN(C=NC)C1=O | CN=Cn1sc(C)c(COC)c1=O | false | CCCC1CC(C)C(CCC)C1C | O=c1ccs[nH]1 | 200.263 | 53.843 | 0.87082 | 5 | 0 | 25 | 43.59 |
OCCC1CNC(=S)NCCCO1 | OCCC1CNC(=S)NCCCO1 | true | CCCC1CCCCCC(C)CC1 | S=C1NCCCOCCN1 | 204.295 | 54.6632 | -0.3782 | 3 | 3 | 29 | 53.52 |
CC(OC1=C(C)NSC1=N)C1CN1 | Cc1[nH]sc(=N)c1OC(C)C1CN1 | false | CC(CC1C(C)CCC1C)C1CC1 | N=c1s[nH]cc1OCC1CN1 | 199.279 | 51.1421 | 0.60319 | 4 | 3 | 26 | 70.81 |
CN1C2=C(N=CN2)C(Cl)=C1C1CO1 | Cn1c(C2CO2)c(Cl)c2nc[nH]c21 | false | CC1C2CCCC2C(C)C1C1CC1 | c1nc2cc(C3CO3)[nH]c2[nH]1 | 197.625 | 48.7677 | 1.6261 | 3 | 1 | 21 | 46.14 |
OC12CN(C1)CC2CC1=CC=NS1 | OC12CN(CC1Cc1ccns1)C2 | false | CC12CC(CC1CC1CCCC1)C2 | c1cc(CC2CN3CC2C3)sn1 | 196.275 | 50.6978 | 0.3621 | 4 | 1 | 25 | 36.36 |
C=C1CCN=C1N1CCNC(=S)N1 | C=C1CCN=C1N1CCNC(=S)N1 | true | CC1CCCC(C2CCCC2C)C1 | C=C1CCN=C1N1CCNC(=S)N1 | 196.279 | 56.5014 | 0.0395 | 3 | 2 | 25 | 39.66 |
CCC1=CC(NC=O)=C(Cl)C=C1N | CCc1cc(NC=O)c(Cl)cc1N | false | CCCC1CC(CC)C(C)CC1C | c1ccccc1 | 198.653 | 54.9291 | 2.0529 | 2 | 2 | 24 | 55.12 |
CCC(=C)N1CCN(C=C)S1(=O)=O | C=CN1CCN(C(=C)CC)S1(=O)=O | false | CCC(C)C1CCC(CC)C1(C)C | O=S1(=O)NCCN1 | 202.279 | 51.9598 | 0.916 | 2 | 0 | 27 | 40.62 |
CCOC1=C2C=CCCOC2=NS1 | CCOc1snc2c1C=CCCO2 | false | CCCC1CCC2CCCCCC12 | C1=Cc2csnc2OCC1 | 197.259 | 52.429 | 2.3375 | 4 | 0 | 24 | 31.35 |
CNC(CO)C1=C(C#C)C(Cl)=CS1 | C#Cc1c(Cl)csc1C(CO)NC | false | CCC(CC)C1CCC(C)C1CC | c1ccsc1 | 215.705 | 56.1505 | 1.6356 | 3 | 2 | 23 | 32.26 |
CC1CN2CCC2(CC=C)S1(=O)=O | C=CCC12CCN1CC(C)S2(=O)=O | false | CCCC12CCC1CC(C)C2(C)C | O=S1(=O)CCN2CCC21 | 201.291 | 52.1168 | 0.7814 | 3 | 0 | 28 | 37.38 |
O=CCOC1=C2C(NC2=NS1)C=O | O=CCOc1snc2c1C(C=O)N2 | false | CCCCC1CCC2CC(CC)C12 | c1snc2c1CN2 | 198.203 | 46.1007 | 0.3863 | 6 | 1 | 19 | 68.29 |
CC1=CC2=C(Cl)C(C=C)=CN2C1=C | C=Cc1cn2c(=C)c(C)cc2c1Cl | false | CCC1CC2C(C)C(C)CC2C1C | C=c1ccc2cccn12 | 191.661 | 57.975 | 2.67332 | 1 | 0 | 23 | 4.41 |
OC1=C2N(NC(=N)CC2=CS1)C=N | N=CN1NC(=N)Cc2csc(O)c21 | false | CCC1CC(C)CC2CCC(C)C12 | N=C1Cc2cscc2NN1 | 196.235 | 51.8129 | 0.90514 | 4 | 4 | 21 | 83.2 |
CC12CNS(=O)(=O)C1(C)CC2C=C | C=CC1CC2(C)C1(C)CNS2(=O)=O | false | CCC1CC2(C)C(C)(C)CCC12C | O=S1(=O)NCC2CCC21 | 201.291 | 51.7385 | 0.8903 | 2 | 1 | 28 | 46.17 |
NC1C(O)C1CN1C=CSC1=NO | NC1C(O)C1Cn1ccsc1=NO | false | CCC1CCCC1CC1C(C)C1C | N=c1sccn1CC1CC1 | 201.251 | 47.1307 | -0.8425 | 6 | 3 | 24 | 83.77 |
OCC1=C2C(=CS1)C1CC(C1)C2=C | C=C1c2c(csc2CO)C2CC1C2 | false | CCC1CCC2C3CC(C3)C(C)C12 | C=C1c2cscc2C2CC1C2 | 192.283 | 54.7408 | 2.7608 | 2 | 1 | 25 | 20.23 |
C=C1OC2(CC2)S(=O)(=O)C1C1CO1 | C=C1OC2(CC2)S(=O)(=O)C1C1CO1 | true | CC1CC2(CC2)C(C)(C)C1C1CC1 | C=C1OC2(CC2)S(=O)(=O)C1C1CO1 | 202.231 | 44.6378 | 0.2026 | 4 | 0 | 23 | 55.9 |
NC1=NN=COS(=O)(=O)C=C1CO | NC1=NN=COS(=O)(=O)C=C1CO | true | CCC1CC(C)(C)CCCCC1C | O=S1(=O)C=CC=NN=CO1 | 205.195 | 45.288 | -1.4769 | 7 | 2 | 20 | 114.34 |
NN=C1NC(=C)C2=C1SC(=N2)C#C | C#Cc1nc2c(s1)C(=NN)NC2=C | false | CCC1CC2C(C)CC(CC)C2C1 | C=C1NC(=N)c2scnc21 | 190.231 | 52.9431 | 0.3186 | 4 | 2 | 19 | 63.3 |
CC=CN1CCN(CC(C)O)C1=S | CC=CN1CCN(CC(C)O)C1=S | true | CCCC1CCC(CC(C)C)C1C | S=C1NCCN1 | 200.307 | 57.3718 | 0.8033 | 2 | 1 | 29 | 26.71 |
CS(=O)(=O)NC12C(O)C1C=CC2N | CS(=O)(=O)NC12C(N)C=CC1C2O | false | CC1CCC2C(C)C12CC(C)(C)C | C1=CC2CC2C1 | 204.251 | 47.3227 | -1.8378 | 4 | 3 | 25 | 92.42 |
ON1C2C(C#N)C2N2CC2S1(=O)=O | N#CC1C2C1N(O)S(=O)(=O)C1CN21 | false | CCC1C2C3CC3C(C)(C)C(C)C12 | O=S1(=O)NC2CC2N2CC21 | 201.207 | 39.7183 | -1.44672 | 5 | 1 | 20 | 84.41 |
CCN1CC2OCC2ON(C)C1=S | CCN1CC2OCC2ON(C)C1=S | true | CCC1CC2CCC2CC(C)C1C | S=C1NCC2OCC2ON1 | 202.279 | 52.221 | 0.2376 | 3 | 0 | 27 | 24.94 |
C=C1CS(=O)(=O)C(CC11CO1)C#N | C=C1CS(=O)(=O)C(C#N)CC12CO2 | false | CCC1CC2(CC2)C(C)CC1(C)C | C=C1CS(=O)(=O)CCC12CO2 | 199.231 | 45.6278 | 0.02228 | 4 | 0 | 22 | 70.46 |
CCC1(C)CC2=NOC=C2S1(=O)=O | CCC1(C)Cc2nocc2S1(=O)=O | false | CCC1(C)CC2CCCC2C1(C)C | O=S1(=O)CCc2nocc21 | 201.247 | 46.0888 | 1.1731 | 4 | 0 | 24 | 60.17 |
ClC1=COC(C=COCCC=O)=C1 | O=CCCOC=Cc1cc(Cl)co1 | false | CCCCCCCC1CCC(C)C1 | c1ccoc1 | 200.621 | 49.385 | 2.5093 | 3 | 0 | 22 | 39.44 |
CC=C1NC(=S)N(CC2CC2)C1C | CC=C1NC(=S)N(CC2CC2)C1C | true | CCC1CC(C)C(CC2CC2)C1C | C=C1CN(CC2CC2)C(=S)N1 | 196.319 | 58.3827 | 1.8788 | 1 | 1 | 29 | 15.27 |
CCC1(N)CCNC(=S)NC1(C)C | CCC1(N)CCNC(=S)NC1(C)C | true | CCC1(C)CCCC(C)CC1(C)C | S=C1NCCCCN1 | 201.339 | 59.6418 | 0.7403 | 2 | 3 | 32 | 50.08 |
CCCC(CC1=CSC=C1)C(C)=O | CCCC(Cc1ccsc1)C(C)=O | false | CCCC(CC1CCCC1)C(C)C | c1ccsc1 | 196.315 | 57.102 | 3.2959 | 2 | 0 | 29 | 17.07 |
ONC(=S)NC1C2CC1(O)CC2=O | O=C1CC2(O)CC1C2NC(=S)NO | false | CCC(C)CC1C2CC1(C)CC2C | O=C1CC2CC1C2 | 202.235 | 47.1247 | -1.0679 | 4 | 4 | 23 | 81.59 |
CC12CCCC1C(O)CS(=O)(=O)O2 | CC12CCCC1C(O)CS(=O)(=O)O2 | true | CC1CC(C)(C)CC2(C)CCCC12 | O=S1(=O)CCC2CCCC2O1 | 206.263 | 46.6246 | 0.2661 | 4 | 1 | 27 | 63.6 |
CC1C(C)=C(C#C)C2=C1SC=C2Cl | C#CC1=C(C)C(C)c2scc(Cl)c21 | false | CCC1C(C)C(C)C2CCC(C)C12 | C1=Cc2ccsc2C1 | 208.713 | 59.171 | 3.9253 | 1 | 0 | 22 | 0 |
CC(=C)N1CC2=CSC=C2OC1=N | C=C(C)N1Cc2cscc2OC1=N | false | CC(C)C1CC2CCCC2CC1C | N=C1NCc2cscc2O1 | 194.259 | 53.0307 | 2.41087 | 3 | 1 | 23 | 36.32 |
CC1C(CO)N2CS(=O)(=O)C(=C)C12 | C=C1C2C(C)C(CO)N2CS1(=O)=O | false | CCC1C(C)C2C1CC(C)(C)C2C | C=C1C2CCN2CS1(=O)=O | 203.263 | 48.5916 | -0.4328 | 4 | 1 | 26 | 57.61 |
CCC1OC(C)C=CC(O)S1(=O)=O | CCC1OC(C)C=CC(O)S1(=O)=O | true | CCC1CC(C)CCC(C)C1(C)C | O=S1(=O)CC=CCOC1 | 206.263 | 48.6926 | 0.4306 | 4 | 1 | 27 | 63.6 |
S1N=CC2=C1C1=NC=CN=C1N=C2 | c1cnc2c(n1)ncc1cnsc12 | false | C1CCC2C(C1)CCC1CCCC12 | c1cnc2c(n1)ncc1cnsc12 | 188.215 | 50.511 | 1.6345 | 5 | 0 | 17 | 51.56 |
C=CC1=CCOC2=CC=C(S2)C#C1 | C=CC1=CCOc2ccc(s2)C#C1 | false | CCC1CCCC2CCC(CC1)C2 | C1#Cc2ccc(s2)OCC=C1 | 188.251 | 54.972 | 2.6044 | 2 | 0 | 21 | 9.23 |
CC1(C)CC2C(N)C(=C)NC(=S)N12 | C=C1NC(=S)N2C(CC2(C)C)C1N | false | CC1CC(C)C2C(CC2(C)C)C1C | C=C1CC2CCN2C(=S)N1 | 197.307 | 57.1721 | 0.5684 | 2 | 2 | 28 | 41.29 |
CON1C(=O)C(Cl)=CN=C1C(C)O | COn1c(C(C)O)ncc(Cl)c1=O | false | CCC1C(C)C(C)CCC1C(C)C | O=c1ccnc[nH]1 | 204.613 | 46.6448 | 0.0084 | 5 | 1 | 22 | 64.35 |
CC(CC(=O)C1=C(O)SC=N1)=NO | CC(CC(=O)c1ncsc1O)=NO | false | CCC(C)CC(C)C1CCCC1C | c1cscn1 | 200.219 | 47.6218 | 1.2716 | 6 | 2 | 21 | 82.78 |
C1COCC2=NOC3=C2SC=C3N1 | c1sc2c3noc2c1NCCOC3 | false | C1CCC2CCC3C(CC1)CCC23 | c1sc2c3noc2c1NCCOC3 | 196.231 | 50.0317 | 1.8314 | 5 | 1 | 21 | 47.29 |
CC1=CC(=C(C)S1)C1=CC=NNC1 | Cc1cc(C2=CC=NNC2)c(C)s1 | false | CC1CC(C)C(C2CCCCC2)C1 | C1=NNCC(c2ccsc2)=C1 | 192.287 | 58.2647 | 2.33734 | 3 | 1 | 25 | 24.39 |
CN1C2CC(=O)C2CN1C(=S)NO | CN1C2CC(=O)C2CN1C(=S)NO | true | CCC(C)C1CC2C(C)CC2C1C | O=C1CC2NNCC12 | 201.251 | 48.8912 | -0.6299 | 4 | 2 | 24 | 55.81 |
CC1=NC2=C(CN1)SC(C#N)=C2N | CC1=Nc2c(sc(C#N)c2N)CN1 | false | CCC1CC2CCC(C)CC2C1C | C1=Nc2ccsc2CN1 | 192.247 | 53.0551 | 1.35508 | 5 | 2 | 21 | 74.2 |
NCCN1CC(=C)OS(=O)(=O)C1=N | C=C1CN(CCN)C(=N)S(=O)(=O)O1 | false | CCCC1CC(C)CC(C)(C)C1C | C=C1CNC(=N)S(=O)(=O)O1 | 205.239 | 47.4989 | -0.94443 | 5 | 2 | 24 | 96.48 |
CN(C)C(=O)C1=C(Cl)C(C=C)=NO1 | C=Cc1noc(C(=O)N(C)C)c1Cl | false | CCC1CCC(C(C)C(C)C)C1C | c1cnoc1 | 200.625 | 49.6215 | 1.6728 | 3 | 0 | 22 | 46.34 |
CC(=C)C(NC(N)=S)=CCCCO | C=C(C)C(=CCCCO)NC(N)=S | false | CCCCCC(CC(C)C)C(C)C | 200.307 | 59.1379 | 1.0521 | 2 | 3 | 29 | 58.28 | |
CC1CC(=N)NC(=S)NC(=N)C1=C | C=C1C(=N)NC(=S)NC(=N)CC1C | false | CC1CC(C)CC(C)C(C)C(C)C1 | C=C1CCC(=N)NC(=S)NC1=N | 196.279 | 57.2438 | 1.00104 | 3 | 4 | 25 | 71.76 |
O=S1(=O)NCCOC2=CC(CC2)O1 | O=S1(=O)NCCOC2=CC(CC2)O1 | true | CC1(C)CCCCC2CCC(C2)C1 | O=S1(=O)NCCOC2=CC(CC2)O1 | 205.235 | 45.0645 | -0.0861 | 4 | 1 | 24 | 64.63 |
CCNCC1CN=C(NC(N)=S)O1 | CCNCC1CN=C(NC(N)=S)O1 | true | CCCCC1CCC(CC(C)C)C1 | C1=NCCO1 | 202.283 | 55.6398 | -0.8161 | 4 | 3 | 27 | 71.67 |
OCCC(CC=C)OS(=O)(=O)C#N | C=CCC(CCO)OS(=O)(=O)C#N | false | CCCC(CCC)CC(C)(C)CC | 205.235 | 45.9226 | 0.14098 | 5 | 1 | 24 | 87.39 | |
CC(=C)C(O)C1=C(O)C(NO)=NS1 | C=C(C)C(O)c1snc(NO)c1O | false | CCC1CCC(C(C)C(C)C)C1C | c1cnsc1 | 202.235 | 48.9618 | 1.2593 | 6 | 4 | 23 | 85.61 |
O=C1CC(=CN2SN=NC2=N1)C#C | C#CC1=CN2SN=NC2=NC(=O)C1 | false | CCC1CC(C)CC2CCCC2C1 | O=C1CC=CN2SN=NC2=N1 | 192.203 | 48.261 | 1.1208 | 5 | 0 | 17 | 57.39 |
CNN=CC1=CC(C=C(C)C)=NS1 | CNN=Cc1cc(C=C(C)C)ns1 | false | CCCCC1CCC(CC(C)C)C1 | c1cnsc1 | 195.291 | 58.0927 | 2.1196 | 4 | 1 | 26 | 37.28 |
C=C1C(C2CC2)C(=O)C(=O)S1(=O)=O | C=C1C(C2CC2)C(=O)C(=O)S1(=O)=O | true | CC1C(C2CC2)C(C)C(C)(C)C1C | C=C1C(C2CC2)C(=O)C(=O)S1(=O)=O | 200.215 | 44.2878 | 0.0504 | 4 | 0 | 21 | 68.28 |
CC1(N)CC2=C(C1)N1C=NSC1=N2 | CC1(N)Cc2nc3sncn3c2C1 | false | CC1(C)CC2CC3CCCC3C2C1 | c1nsc2nc3c(n12)CCC3 | 194.263 | 50.8644 | 0.6068 | 5 | 1 | 23 | 56.21 |
NCC1ONS(=O)(=O)C=COC=C1 | NCC1C=COC=CS(=O)(=O)NO1 | false | CCC1CCCCCC(C)(C)CC1 | O=S1(=O)C=COC=CCON1 | 206.223 | 45.3479 | -0.8202 | 5 | 2 | 23 | 90.65 |
CC(C(=O)C=C)C1=C(Cl)C(N)=CS1 | C=CC(=O)C(C)c1scc(N)c1Cl | false | CCC(C)C(C)C1CCC(C)C1C | c1ccsc1 | 215.705 | 57.3604 | 2.8423 | 3 | 1 | 23 | 43.09 |
CC12NC3C1ONS(=O)(=O)C3C2=O | CC12NC3C1ONS(=O)(=O)C3C2=O | true | CC1C2C3CC1(C)C3CCC2(C)C | O=C1C2NC3C2ONS(=O)(=O)C13 | 204.207 | 41.0522 | -2.0986 | 5 | 2 | 21 | 84.5 |
O=C1CNC(=S)NC(=CC#C)C=C1 | C#CC=C1C=CC(=O)CNC(=S)N1 | false | CCCC1CCC(C)CCC(C)C1 | C=C1C=CC(=O)CNC(=S)N1 | 192.243 | 54.7994 | 0.1065 | 2 | 2 | 21 | 41.13 |
CC1=NN=C(CC2=NNSC2=O)C1 | CC1=NN=C(Cc2n[nH]sc2=O)C1 | false | CC1CCC(CC2CCCC2C)C1 | O=c1s[nH]nc1CC1=NN=CC1 | 196.235 | 51.5997 | 0.5945 | 5 | 1 | 21 | 70.47 |
CC(NN=C)S(=O)(=O)C#CCC#N | C=NNC(C)S(=O)(=O)C#CCC#N | false | CCCCCC(C)(C)C(C)CCC | 199.235 | 49.0725 | -0.17302 | 5 | 1 | 22 | 82.32 | |
CNCC1NC1C(=N)NS(C)(=O)=O | CNCC1NC1C(=N)NS(C)(=O)=O | true | CCCC1CC1C(C)CC(C)(C)C | C1CN1 | 206.271 | 50.3446 | -1.92733 | 5 | 4 | 27 | 103.99 |
O=CCC1=C2SC(=CC2=NN1)C#C | C#Cc1cc2n[nH]c(CC=O)c2s1 | false | CCCC1CCC2CC(CC)CC12 | c1cc2n[nH]cc2s1 | 190.227 | 51.6737 | 1.3471 | 3 | 1 | 19 | 45.75 |
CN1OC2C(=C)CCC2(O)S1(=O)=O | C=C1CCC2(O)C1ON(C)S2(=O)=O | false | CC1CCC2(C)C1CC(C)C2(C)C | C=C1CCC2C1ONS2(=O)=O | 205.235 | 44.8796 | -0.3996 | 4 | 1 | 24 | 66.84 |
CCCN(CC)C(=S)N(C=O)C=O | CCCN(CC)C(=S)N(C=O)C=O | true | CCCC(CC)C(C)C(CC)CC | 202.279 | 54.103 | 0.618 | 3 | 0 | 27 | 40.62 | |
OCC1=C(SC(=O)O1)C1C=NN=C1 | O=c1oc(CO)c(C2C=NN=C2)s1 | false | CCC1CC(C)CC1C1CCCC1 | O=c1occ(C2C=NN=C2)s1 | 198.203 | 48.5028 | 0.3474 | 6 | 1 | 19 | 75.16 |
CC1CNC2=C(C1O)C(Cl)=CN2O | CC1CNc2c(c(Cl)cn2O)C1O | false | CC1CCC2C(C)CC(C)C2C1C | c1cc2c([nH]1)NCCC2 | 202.641 | 49.24 | 1.4738 | 4 | 3 | 24 | 57.42 |
CC(C)=C(C#N)C1CNC(=S)NO1 | CC(C)=C(C#N)C1CNC(=S)NO1 | true | CCC(C(C)C)C1CCC(C)CC1 | S=C1NCCON1 | 197.263 | 52.5964 | 0.62428 | 3 | 2 | 24 | 57.08 |
O=S1(=O)OC=CC2OC1C=CC=C2 | O=S1(=O)OC=CC2C=CC=CC1O2 | false | CC1(C)CCCC2CCCCC1C2 | O=S1(=O)OC=CC2C=CC=CC1O2 | 200.215 | 46.0858 | 0.6974 | 4 | 0 | 21 | 52.6 |
CN1C(=NC2CC12C)C1=CSN=C1 | CN1C(c2cnsc2)=NC2CC21C | false | CC1C(C2CCCC2)CC2CC21C | c1nscc1C1=NC2CC2N1 | 193.275 | 53.224 | 1.3661 | 4 | 0 | 24 | 28.49 |
COC(=C)N1SC(=CC1=O)C1CC1 | C=C(OC)n1sc(C2CC2)cc1=O | false | CCC(C)C1CC(C2CC2)CC1C | O=c1cc(C2CC2)s[nH]1 | 197.259 | 52.893 | 1.8618 | 4 | 0 | 24 | 31.23 |
ONC(=S)NC1=NC=NCC2CC12 | ONC(=S)NC1=NC=NCC2CC12 | true | CCC(C)CC1CCCCC2CC12 | C1=NC=NCC2CC12 | 198.251 | 53.0469 | -0.0838 | 4 | 3 | 23 | 69.01 |
CNCC1=CC2=C(S1)C(N)=C(O)O2 | CNCc1cc2oc(O)c(N)c2s1 | false | CCCC1CC2CC(C)C(C)C2C1 | c1cc2sccc2o1 | 198.247 | 52.9319 | 1.5015 | 5 | 3 | 23 | 71.42 |
OCC1=CC2CC(OCO1)S2(=O)=O | O=S1(=O)C2C=C(CO)OCOC1C2 | false | CCC1CCCC2CC(C1)C2(C)C | O=S1(=O)C2C=COCOC1C2 | 206.219 | 43.3186 | -0.6199 | 5 | 1 | 23 | 72.83 |
OCC12CS(=O)(=O)C=C1NNC2=O | O=C1NNC2=CS(=O)(=O)CC12CO | false | CCC12CC(C)(C)CC1CCC2C | O=C1NNC2=CS(=O)(=O)CC12 | 204.207 | 42.667 | -2.1307 | 5 | 3 | 21 | 95.5 |
CC(CO)CCOS(=O)(=O)CC#N | CC(CO)CCOS(=O)(=O)CC#N | true | CCCC(C)(C)CCCC(C)CC | 207.251 | 46.2186 | -0.12512 | 5 | 1 | 26 | 87.39 | |
CCC#CCOS(=O)(=O)OC(N)=N | CCC#CCOS(=O)(=O)OC(=N)N | false | CCCCCCC(C)(C)CC(C)C | 206.223 | 45.9379 | -0.42873 | 5 | 2 | 23 | 102.47 | |
COS(=O)(=O)NC(C)C1CC1CN | COS(=O)(=O)NC(C)C1CC1CN | true | CCC1CC1C(C)CC(C)(C)CC | C1CC1 | 208.283 | 49.1779 | -0.5495 | 4 | 2 | 29 | 81.42 |
NCCCN=C1C=C(O)SN1C=O | NCCCN=c1cc(O)sn1C=O | false | CCCCCC1CC(C)CC1CC | N=c1ccs[nH]1 | 201.251 | 50.2237 | -0.457 | 6 | 2 | 24 | 80.61 |
O=C1NCC2=C(N1)S(=O)(=O)C1OC21 | O=C1NCC2=C(N1)S(=O)(=O)C1OC21 | true | CC1CCC2C3CC3C(C)(C)C2C1 | O=C1NCC2=C(N1)S(=O)(=O)C1OC21 | 202.191 | 41.1412 | -1.3359 | 4 | 2 | 19 | 87.8 |
CC(=O)C(C=C)=CC#CS(C)(=O)=O | C=CC(=CC#CS(C)(=O)=O)C(C)=O | false | CCC(CCCC(C)(C)C)C(C)C | 198.243 | 51.5808 | 0.6933 | 3 | 0 | 23 | 51.21 | |
CC1NCC1C=C(CO)S(O)(=O)=O | CC1NCC1C=C(CO)S(=O)(=O)O | false | CCC(CC1CCC1C)C(C)(C)C | C1CNC1 | 207.251 | 47.6721 | -0.6417 | 4 | 3 | 26 | 86.63 |
CC1=C(C=C)C(C2CC2N)=C(N)S1 | C=Cc1c(C)sc(N)c1C1CC1N | false | CCC1C(C)CC(C)C1C1CC1C | c1cc(C2CC2)cs1 | 194.303 | 58.8928 | 2.09632 | 3 | 2 | 27 | 52.04 |
C#CC=NOC1CC2=C(C1)N=NS2 | C#CC=NOC1Cc2nnsc2C1 | false | CCCCCC1CC2CCCC2C1 | C1Cc2nnsc2C1 | 193.231 | 49.515 | 0.6409 | 5 | 0 | 20 | 47.37 |
NC1C2CC1CC1=CC(CC2)=CS1 | NC1C2CCc3csc(c3)CC1C2 | false | CC1C2CCC3CCC(C3)CC1C2 | c1sc2cc1CCC1CC(C2)C1 | 193.315 | 55.9164 | 2.2002 | 2 | 1 | 28 | 26.02 |
CC1C2C1C(N)=C(C2=C)S(N)(=O)=O | C=C1C(S(N)(=O)=O)=C(N)C2C(C)C12 | false | CC1C2C(C)C(C(C)(C)C)C(C)C12 | C=C1C=CC2CC12 | 200.263 | 49.6046 | -0.1029 | 3 | 2 | 25 | 86.18 |
CC1N(OCC=O)C(C)=NS1(=O)=O | CC1=NS(=O)(=O)C(C)N1OCC=O | false | CCCCC1C(C)CC(C)(C)C1C | O=S1(=O)CNC=N1 | 206.223 | 45.3458 | -0.4733 | 5 | 0 | 23 | 76.04 |
CNC(=S)N1CC=CC(C=O)N=C1 | CNC(=S)N1C=NC(C=O)C=CC1 | false | CCC1CCCC(C(C)CC)CC1 | C1=CCNC=NC1 | 197.263 | 55.8477 | -0.0417 | 3 | 1 | 24 | 44.7 |
CNN=CNN1C=CC2=C1SC=C2 | CNN=CNn1ccc2ccsc21 | false | CCCCCC1CCC2CCCC12 | c1cc2ccsc2[nH]1 | 194.263 | 56.7274 | 1.409 | 4 | 2 | 23 | 41.35 |
CC(O)(CC1=C(O)SC(=O)N1)C=C | C=CC(C)(O)Cc1[nH]c(=O)sc1O | false | CCC(C)(C)CC1CC(C)CC1C | O=c1[nH]ccs1 | 201.247 | 51.1293 | 0.6215 | 4 | 3 | 24 | 73.32 |
CCNC(=O)C1=C(CO)C(Cl)=CO1 | CCNC(=O)c1occ(Cl)c1CO | false | CCCC(C)C1CCC(C)C1CC | c1ccoc1 | 203.625 | 47.648 | 1.175 | 3 | 2 | 23 | 62.47 |
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