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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=C1C=NN(NC2=CSC=C2)C=N1 | O=c1cnn(Nc2ccsc2)cn1 | false | CC1CCC(CC2CCCC2)CC1 | O=c1cnn(Nc2ccsc2)cn1 | 194.219 | 49.6317 | 0.575 | 6 | 1 | 19 | 59.81 |
CC(ON1SC(=N)N=C1)C1(C)CC1 | CC(On1cnc(=N)s1)C1(C)CC1 | false | CC1CCC(CC(C)C2(C)CC2)C1 | N=c1ncn(OCC2CC2)s1 | 199.279 | 49.3417 | 1.04127 | 5 | 1 | 26 | 50.9 |
CCCCC1(O)C(NS1(=O)=O)C=C | C=CC1NS(=O)(=O)C1(O)CCCC | false | CCCCC1(C)C(CC)CC1(C)C | O=S1(=O)CCN1 | 205.279 | 50.5153 | 0.3528 | 3 | 2 | 28 | 66.4 |
CC12CC(=O)N1C1=CSN=C1C2=O | CC12CC(=O)N1c1csnc1C2=O | false | CC1CC2(C)C(C)C3CCCC3C12 | O=C1c2nscc2N2C(=O)CC12 | 194.215 | 46.9525 | 0.8348 | 4 | 0 | 19 | 50.27 |
CC1=NC(OCCCON=C)=CS1 | C=NOCCCOc1csc(C)n1 | false | CCCCCCCC1CCC(C)C1 | c1cscn1 | 200.263 | 52.464 | 1.85262 | 5 | 0 | 25 | 43.71 |
CCC(OC)S(=O)(=O)C#CC=NO | CCC(OC)S(=O)(=O)C#CC=NO | true | CCCCCC(C)(C)C(CC)CC | 205.235 | 48.0623 | 0.2046 | 5 | 1 | 24 | 75.96 | |
O=S1(=O)CCC2C3CNC1C2C=C3 | O=S1(=O)CCC2C3C=CC2C1NC3 | false | CC1(C)CCC2C3CCC2C1CC3 | O=S1(=O)CCC2C3C=CC2C1NC3 | 199.275 | 49.8045 | 0.1526 | 3 | 1 | 26 | 46.17 |
CC(O)C(=O)N(C)C1CCS1(=O)=O | CC(O)C(=O)N(C)C1CCS1(=O)=O | true | CC(C)C(C)C(C)C1CCC1(C)C | O=S1(=O)CCC1 | 207.251 | 46.6426 | -1.0298 | 4 | 1 | 26 | 74.68 |
NC1C2CCCC1NC(=S)NNC2 | NC1C2CCCC1NC(=S)NNC2 | true | CC1CCCC2CCCC(C1)C2C | S=C1NNCC2CCCC(C2)N1 | 200.311 | 55.9765 | -0.5353 | 3 | 4 | 29 | 62.11 |
CC1=C2SC(NC=O)=C(O)C2=CS1 | Cc1scc2c(O)c(NC=O)sc12 | false | CCCC1CC2C(C)CCC2C1C | c1cc2cscc2s1 | 213.283 | 55.7905 | 2.54512 | 4 | 2 | 20 | 49.33 |
CC1=NC2=NC34CNCC3C4N2S1 | CC1=NC2=NC34CNCC3C4N2S1 | true | CC1CC2CC34CCCC3C4C2C1 | C1=NC2=NC34CNCC3C4N2S1 | 194.263 | 52.8527 | 0.0786 | 5 | 1 | 23 | 39.99 |
OCC1CC(N=C2SN=NN12)C#C | C#CC1CC(CO)N2N=NSC2=N1 | false | CCC1CC(CC)C2CCCC2C1 | C1CN=C2SN=NN2C1 | 196.235 | 49.8328 | 0.4398 | 6 | 1 | 21 | 60.55 |
CC12CC1C(C=CCC2)S(C)(=O)=O | CC12CCC=CC(S(C)(=O)=O)C1C2 | false | CC(C)(C)C1CCCCC2(C)CC12 | C1=CCC2CC2CC1 | 200.303 | 53.2198 | 1.7758 | 2 | 0 | 29 | 34.14 |
CC1(COCC(O)=O)CNC(=S)N1 | CC1(COCC(=O)O)CNC(=S)N1 | false | CC(C)CCCC1(C)CCC(C)C1 | S=C1NCCN1 | 204.251 | 50.5962 | -0.676 | 3 | 3 | 25 | 70.59 |
C=CC1=NC(=O)C=CC(=C)S1(=O)=O | C=CC1=NC(=O)C=CC(=C)S1(=O)=O | true | CCC1CC(C)CCC(C)C1(C)C | C=C1C=CC(=O)N=CS1(=O)=O | 197.215 | 49.8388 | 0.5958 | 3 | 0 | 20 | 63.57 |
CC1=C2SC(CCC(C)=CC=C2)=C1 | CC1=CC=Cc2sc(cc2C)CC1 | false | CC1CCCC2CC(CC1)CC2C | C1=CCCc2ccc(s2)C=C1 | 190.311 | 60.168 | 3.96222 | 1 | 0 | 27 | 0 |
OC1=C2C(=C)C(=O)S(=O)(=O)C2=CS1 | C=C1C(=O)S(=O)(=O)c2csc(O)c21 | false | CC1CCC2C1C(C)C(C)C2(C)C | C=C1C(=O)S(=O)(=O)c2cscc21 | 216.239 | 47.2106 | 0.7808 | 5 | 1 | 17 | 71.44 |
CCC1=CC2=C(OC(=O)NNC2)S1 | CCc1cc2c(s1)OC(=O)NNC2 | false | CCC1CC2CCCC(C)CC2C1 | O=C1NNCc2ccsc2O1 | 198.247 | 49.6964 | 1.4171 | 4 | 2 | 23 | 50.36 |
CN=C1SN(C)C(=N1)C(C)(O)CO | CN=c1nc(C(C)(O)CO)n(C)s1 | false | CCC1CC(C)C(C(C)(C)CC)C1 | N=c1nc[nH]s1 | 203.267 | 49.2286 | -0.7881 | 6 | 2 | 26 | 70.64 |
CC1OS(=O)(=O)C11CCCC1(C)O | CC1OS(=O)(=O)C12CCCC2(C)O | false | CC1CC(C)(C)C12CCCC2(C)C | O=S1(=O)OCC12CCCC2 | 206.263 | 46.6726 | 0.4086 | 4 | 1 | 27 | 63.6 |
CCCC1=CC(C)=C(Cl)C(N)=C1O | CCCc1cc(C)c(Cl)c(N)c1O | false | CCCC1CC(C)C(C)C(C)C1C | c1ccccc1 | 199.681 | 56.2612 | 2.88872 | 2 | 2 | 27 | 46.25 |
CC1C2(NCS1(=O)=O)C=NOC2=O | CC1C2(C=NOC2=O)NCS1(=O)=O | false | CC1CCCC12CCC(C)(C)C2C | O=C1ON=CC12CS(=O)(=O)CN2 | 204.207 | 43.6995 | -1.3682 | 6 | 1 | 21 | 84.83 |
CNC1=CC=C(CONC(C)=O)S1 | CNc1ccc(CONC(C)=O)s1 | false | CCC1CCC(CCCC(C)C)C1 | c1ccsc1 | 200.263 | 52.4714 | 1.3575 | 4 | 2 | 25 | 50.36 |
S=C1NCCN1C1CCC2(CN2)C1 | S=C1NCCN1C1CCC2(CN2)C1 | true | CC1CCCC1C1CCC2(CC2)C1 | S=C1NCCN1C1CCC2(CN2)C1 | 197.307 | 55.6794 | 0.071 | 2 | 2 | 28 | 37.21 |
CC1OC2=C(C1C#C)C(CN)=NS2 | C#CC1c2c(CN)nsc2OC1C | false | CCC1CCC2CC(C)C(CC)C12 | c1nsc2c1CCO2 | 194.259 | 51.6694 | 1.0995 | 4 | 1 | 23 | 48.14 |
C=NN1CC(CCCNC1=S)C=O | C=NN1CC(C=O)CCCNC1=S | false | CCC1CCCCC(C)C(CC)C1 | S=C1NCCCCCN1 | 199.279 | 55.6437 | 0.3874 | 3 | 1 | 26 | 44.7 |
ON=C(C#C)C1CN2C=CC(Cl)=C12 | C#CC(=NO)C1Cn2ccc(Cl)c21 | false | CCC(CC)C1CC2CCC(C)C21 | c1cc2n(c1)CC2 | 194.621 | 50.2375 | 1.7021 | 3 | 1 | 20 | 37.52 |
ClC1=C(N=NN2SC(=O)C=C12)C#C | C#Cc1nnn2sc(=O)cc2c1Cl | false | CCC1CCC2CC(C)CC2C1C | O=c1cc2ccnnn2s1 | 211.633 | 50.079 | 0.7857 | 5 | 0 | 15 | 47.26 |
NC(CC1=NC=C(NC=O)S1)C#C | C#CC(N)Cc1ncc(NC=O)s1 | false | CCCC1CCC(CC(C)CC)C1 | c1cscn1 | 195.247 | 52.3131 | 0.2144 | 4 | 2 | 22 | 68.01 |
OC=CC1=CC=C(Cl)C(NC=O)=N1 | O=CNc1nc(C=CO)ccc1Cl | false | CCCC1CCC(C)C(CCC)C1 | c1ccncc1 | 198.609 | 50.5965 | 1.832 | 3 | 2 | 20 | 62.22 |
OCC1CNC(=S)NC11CCCC1 | OCC1CNC(=S)NC12CCCC2 | false | CCC1CCC(C)CC12CCCC2 | S=C1NCCC2(CCCC2)N1 | 200.307 | 55.5112 | 0.3854 | 2 | 3 | 29 | 44.29 |
CN=C1N(C)SC2=C1C(=O)N=CN2 | CN=c1c2c(=O)nc[nH]c2sn1C | false | CCC1C(C)CC2CCCC(C)C21 | N=c1[nH]sc2[nH]cnc(=O)c12 | 196.235 | 50.6987 | -0.1464 | 5 | 1 | 21 | 63.04 |
CCC(O)S(=O)(=O)CC(C)C(C)O | CCC(O)S(=O)(=O)CC(C)C(C)O | true | CCC(C)C(C)(C)CC(C)C(C)C | 210.295 | 50.9294 | 0.1465 | 4 | 2 | 31 | 74.6 | |
C=C1CC2CS(=O)(=O)OCC=C2O1 | C=C1CC2CS(=O)(=O)OCC=C2O1 | true | CC1CC2CCCC(C)(C)CC2C1 | C=C1CC2CS(=O)(=O)OCC=C2O1 | 202.231 | 46.1538 | 0.7805 | 4 | 0 | 23 | 52.6 |
CON=C(N)C=C(N)CS(C)(=O)=O | CON=C(N)C=C(N)CS(C)(=O)=O | true | CCCC(C)CC(C)CC(C)(C)C | 207.255 | 50.6126 | -1.2078 | 5 | 2 | 26 | 107.77 | |
N=C1SN2CC3OCC(C3=O)C2=N1 | N=c1nc2n(s1)CC1OCC2C1=O | false | CC1CC2CC3CCC(C3C)C2C1 | N=c1nc2n(s1)CC1OCC2C1=O | 197.219 | 43.4467 | -0.51083 | 6 | 1 | 20 | 67.97 |
CC1COC1C1C(O)C(C)S1(=O)=O | CC1COC1C1C(O)C(C)S1(=O)=O | true | CC1CCC1C1C(C)C(C)C1(C)C | O=S1(=O)CCC1C1CCO1 | 206.263 | 47.0806 | -0.4323 | 4 | 1 | 27 | 63.6 |
CC1=NC(=N)C=CC(=N1)S(C)(=O)=O | Cc1nc(S(C)(=O)=O)ccc(=N)n1 | false | CC1CCC(C(C)(C)C)CC(C)C1 | N=c1cccncn1 | 199.235 | 45.7335 | -0.33201 | 5 | 1 | 22 | 83.77 |
NCC1NC(=S)NN=CC1C1CO1 | NCC1NC(=S)NN=CC1C1CO1 | true | CCC1CC(C)CCCC1C1CC1 | S=C1NCC(C2CO2)C=NN1 | 200.267 | 53.4338 | -1.2078 | 4 | 3 | 25 | 74.97 |
CCC(C)CN1N=C(SC1=O)C=C | C=Cc1nn(CC(C)CC)c(=O)s1 | false | CCC(C)CC1CC(CC)CC1C | O=c1[nH]ncs1 | 198.291 | 55.92 | 1.9939 | 4 | 0 | 27 | 34.89 |
ON=C1NC(=S)NC2C=CCC12O | ON=C1NC(=S)NC2C=CCC12O | true | CCC1CC(C)CC2CCCC12C | N=C1NC(=S)NC2C=CCC12 | 199.235 | 50.5857 | -0.6886 | 4 | 4 | 22 | 76.88 |
O=S1(=O)CC2(CC2)N=CNC=CO1 | O=S1(=O)CC2(CC2)N=CNC=CO1 | true | CC1(C)CCCCCCC2(CC2)C1 | O=S1(=O)CC2(CC2)N=CNC=CO1 | 202.235 | 47.6045 | -0.0319 | 5 | 1 | 23 | 67.76 |
CC=C1CC2C3=COC1(O3)S2(=O)=O | CC=C1CC2C3=COC1(O3)S2(=O)=O | true | CCC1CC2C3CCC1(C3)C2(C)C | C=C1CC2C3=COC1(O3)S2(=O)=O | 200.215 | 44.0658 | 0.6754 | 4 | 0 | 21 | 52.6 |
N=C1NOC2CC12NC1=CSC=N1 | N=C1NOC2CC12Nc1cscn1 | false | CC1CCC2CC12CC1CCCC1 | N=C1NOC2CC12Nc1cscn1 | 196.235 | 48.8201 | 0.57817 | 5 | 3 | 21 | 70.03 |
CNC1=C(N=CS1)C1NN=CC1C | CNc1scnc1C1NN=CC1C | false | CCC1CCCC1C1CCCC1C | C1=NNC(c2cscn2)C1 | 196.279 | 55.1934 | 1.451 | 5 | 2 | 25 | 49.31 |
O=S1(=O)CN2CC3C=CCC23CO1 | O=S1(=O)CN2CC3C=CCC32CO1 | false | CC1(C)CCC23CCCC2CC3C1 | O=S1(=O)CN2CC3C=CCC32CO1 | 201.247 | 46.4228 | -0.0656 | 4 | 0 | 24 | 46.61 |
NC1CC1C1=NN2CC2S(=O)(=O)O1 | NC1CC1C1=NN2CC2S(=O)(=O)O1 | true | CC1CC1C1CC2CC2C(C)(C)C1 | O=S1(=O)OC(C2CC2)=NN2CC21 | 203.223 | 44.0162 | -1.3512 | 6 | 1 | 22 | 84.76 |
CN(CC#CCC1=NC=NS1)C=N | CN(C=N)CC#CCc1ncns1 | false | CCC(C)CCCCC1CCCC1 | c1ncsn1 | 194.263 | 52.8027 | 0.62287 | 4 | 1 | 23 | 52.87 |
CC1=C2N3SC=CC3=C(N)N2C=N1 | Cc1ncn2c(N)c3ccsn3c12 | false | CC1CCC2C(C)C3CCCC3C12 | c1cc2cn3cncc3n2s1 | 192.247 | 53.1734 | 1.53912 | 5 | 1 | 21 | 47.73 |
O=CC1OC2CC11CNC(=S)N1O2 | O=CC1OC2CC13CNC(=S)N3O2 | false | CCC1CC2CC3C(C)CCC13C2 | S=C1NCC23COC(C2)ON13 | 200.219 | 45.5977 | -0.8256 | 4 | 1 | 21 | 50.8 |
CCC(=C)C1N(O)C(=O)CS1(=O)=O | C=C(CC)C1N(O)C(=O)CS1(=O)=O | false | CCC(C)C1C(C)C(C)CC1(C)C | O=C1CS(=O)(=O)CN1 | 205.235 | 45.6383 | -0.0751 | 4 | 1 | 24 | 74.68 |
CC1=C(Cl)C=C(N1)C1OCCC1O | Cc1[nH]c(C2OCCC2O)cc1Cl | false | CC1CC(C2CCCC2C)CC1C | c1c[nH]c(C2CCCO2)c1 | 201.653 | 49.8565 | 1.79882 | 2 | 2 | 25 | 45.25 |
CC(=CN)S(=O)(=O)C(C)(C=O)C#C | C#CC(C)(C=O)S(=O)(=O)C(C)=CN | false | CCC(C)C(C)(C)C(C)(CC)CC | 201.247 | 50.1662 | -0.188 | 4 | 1 | 24 | 77.23 | |
CC=C(C)C(=O)N(C)C(=S)NN=C | C=NNC(=S)N(C)C(=O)C(C)=CC | false | CCCC(C)C(C)C(C)C(C)CC | 199.279 | 57.4837 | 0.9011 | 3 | 1 | 26 | 44.7 | |
CCC(=N)N1C=C(Cl)C(=C1)C#CC | CC#Cc1cn(C(=N)CC)cc1Cl | false | CCCC1CC(C(C)CC)CC1C | c1cc[nH]c1 | 194.665 | 55.4097 | 2.74827 | 2 | 1 | 24 | 28.78 |
CN1C=NC2=C(C=C)S(=O)(=O)N=C12 | C=CC1=c2ncn(C)c2=NS1(=O)=O | false | CCC1C2CCC(C)C2CC1(C)C | O=S1(=O)C=c2nc[nH]c2=N1 | 197.219 | 46.5138 | -1.3227 | 4 | 0 | 20 | 64.32 |
CC(N=C1NC(OC=O)=CS1)C#C | C#CC(C)N=c1[nH]c(OC=O)cs1 | false | CCCC1CCC(CC(C)CC)C1 | N=c1[nH]ccs1 | 196.231 | 49.2197 | 0.5338 | 4 | 1 | 21 | 54.45 |
O=C1CNCCC2NS(=O)(=O)C=C12 | O=C1CNCCC2NS(=O)(=O)C=C12 | true | CC1CCCCC2CC(C)(C)CC12 | O=C1CNCCC2NS(=O)(=O)C=C12 | 202.235 | 46.4202 | -1.2657 | 4 | 2 | 23 | 75.27 |
OCC1CN1CC1CS(=O)(=O)NN1 | O=S1(=O)CC(CN2CC2CO)NN1 | false | CCC1CC1CC1CCC(C)(C)C1 | O=S1(=O)CC(CN2CC2)NN1 | 207.255 | 46.293 | -2.5309 | 5 | 3 | 26 | 81.44 |
CN=C1SC=C2OC(C)C(C=O)N12 | CN=c1scc2n1C(C=O)C(C)O2 | false | CCC1CCC2CC(C)C(CC)C12 | N=c1scc2n1CCO2 | 198.247 | 48.987 | 0.601 | 5 | 0 | 23 | 43.59 |
CC(OC=NO)C1=C(N)C(Cl)=CO1 | CC(OC=NO)c1occ(Cl)c1N | false | CCCCC(C)C1CCC(C)C1C | c1ccoc1 | 204.613 | 47.9089 | 2.0103 | 5 | 2 | 22 | 80.98 |
O=C(C#N)C1OCC2CS(=O)(=O)C12 | N#CC(=O)C1OCC2CS(=O)(=O)C21 | false | CCC(C)C1CCC2CC(C)(C)C21 | O=S1(=O)CC2COCC21 | 201.203 | 41.4248 | -1.10892 | 5 | 0 | 20 | 84.23 |
CCN(C)C(=S)NC(=CC#C)C#N | C#CC=C(C#N)NC(=S)N(C)CC | false | CCCC(CC)CC(C)C(C)CC | 193.275 | 56.5667 | 0.85328 | 2 | 1 | 24 | 39.06 | |
CC1(CN)CCCC2=CSN=C2N1 | CC1(CN)CCCc2csnc2N1 | false | CCC1(C)CCCC2CCCC2C1 | c1snc2c1CCCCN2 | 197.307 | 56.1341 | 1.6087 | 4 | 2 | 28 | 50.94 |
CN1C(=O)CC2N(N)S(=O)(=O)C=C12 | CN1C(=O)CC2C1=CS(=O)(=O)N2N | false | CC1CC2C(CC(C)(C)C2C)C1C | O=C1CC2NS(=O)(=O)C=C2N1 | 203.223 | 44.2042 | -1.4224 | 4 | 1 | 22 | 83.71 |
CCC(=C)N1C(=N)CN(N=C)C1=S | C=NN1CC(=N)N(C(=C)CC)C1=S | false | CCC(C)C1C(C)CC(CC)C1C | N=C1CNC(=S)N1 | 196.279 | 57.8497 | 1.40547 | 3 | 1 | 25 | 42.69 |
CCNC1=NC(CCCO)=C(N)S1 | CCNc1nc(CCCO)c(N)s1 | false | CCCCC1CC(CCC)CC1C | c1cscn1 | 201.295 | 56.0969 | 1.082 | 5 | 3 | 28 | 71.17 |
CC(CO)=C(C=C)C=CNC(N)=S | C=CC(C=CNC(N)=S)=C(C)CO | false | CCC(C)C(CC)CCCC(C)C | 198.291 | 59.0439 | 0.8281 | 2 | 3 | 27 | 58.28 | |
CC1=C(CCC#C)N=C(S1)C(N)=N | C#CCCc1nc(C(=N)N)sc1C | false | CCCCC1CC(C(C)C)CC1C | c1cscn1 | 193.275 | 55.0211 | 1.30139 | 3 | 2 | 24 | 62.76 |
NC1=C(C2CN2)C2=C(CC3CN23)S1 | Nc1sc2c(c1C1CN1)N1CC1C2 | false | CC1CC2CC3CC3C2C1C1CC1 | c1sc2c(c1C1CN1)N1CC1C2 | 193.275 | 54.3131 | 0.7193 | 4 | 2 | 24 | 50.97 |
CC1C2CC(CO2)OC2=NSN=C12 | CC1c2nsnc2OC2COC1C2 | false | CC1C2CCC(C2)CC2CCCC21 | C1c2nsnc2OC2COC1C2 | 198.247 | 47.097 | 1.1915 | 5 | 0 | 23 | 44.24 |
CC1CC(C1)C1=C(O)SC(C)=C1Cl | Cc1sc(O)c(C2CC(C)C2)c1Cl | false | CC1CC(C2C(C)CC(C)C2C)C1 | c1cc(C2CCC2)cs1 | 216.733 | 56.8698 | 3.92902 | 2 | 1 | 26 | 20.23 |
CC(O)CC1C2N1C(=S)NNC2=N | CC(O)CC1C2C(=N)NNC(=S)N12 | false | CC(C)CC1C2C(C)CCC(C)C12 | N=C1NNC(=S)N2CC12 | 200.267 | 52.3089 | -0.81993 | 3 | 4 | 25 | 71.15 |
CNCC1=CC=C2N=CC(Cl)=CN12 | CNCc1ccc2ncc(Cl)cn12 | false | CCCC1CCC2CCC(C)CC12 | c1cnc2cccn2c1 | 195.653 | 52.9657 | 1.7071 | 3 | 1 | 23 | 29.33 |
NS(=O)(=O)C1=CN(C=O)C(C=C)=C1 | C=Cc1cc(S(N)(=O)=O)cn1C=O | false | CCC1CC(C(C)(C)C)CC1CC | c1cc[nH]c1 | 200.219 | 48.0447 | -0.1832 | 4 | 1 | 21 | 82.16 |
CC=C(CC=O)C(=O)CS(N)(=O)=O | CC=C(CC=O)C(=O)CS(N)(=O)=O | true | CCCC(CC)C(C)CC(C)(C)C | 205.235 | 47.4192 | -0.6207 | 4 | 1 | 24 | 94.3 | |
CCC(C)S(=O)(=O)C12CC1N=CN2 | CCC(C)S(=O)(=O)C12CC1N=CN2 | true | CCC(C)C(C)(C)C12CCCC1C2 | C1=NC2CC2N1 | 202.279 | 51.4365 | 0.2998 | 4 | 1 | 27 | 58.53 |
CC1=C(N)C(Cl)=C(NC2CCC2)O1 | Cc1oc(NC2CCC2)c(Cl)c1N | false | CC1CC(CC2CCC2)C(C)C1C | c1coc(NC2CCC2)c1 | 200.669 | 54.1291 | 2.78802 | 3 | 2 | 26 | 51.19 |
CN=C1C=C(C)NC2=C(O)SC=C12 | CN=c1cc(C)[nH]c2c(O)scc12 | false | CCC1CC(C)CC2C(C)CCC12 | N=c1cc[nH]c2cscc12 | 194.259 | 54.0645 | 1.77392 | 3 | 2 | 23 | 48.38 |
CCCC(=CS(=O)(=O)NC=C)C#C | C#CC(=CS(=O)(=O)NC=C)CCC | false | CCCC(CC)CC(C)(C)CCC | 199.275 | 54.0765 | 1.3665 | 2 | 1 | 26 | 46.17 | |
CNC1=C(O)N=C(NCCC#C)S1 | C#CCCNc1nc(O)c(NC)s1 | false | CCCCCC1CC(C)C(CC)C1 | c1cscn1 | 197.263 | 55.2652 | 1.3256 | 5 | 3 | 24 | 57.18 |
CC12COCC3CC13S(=O)(=O)NN2 | CC12COCC3CC31S(=O)(=O)NN2 | false | CC1(C)CCC2(C)CCCC3CC312 | O=S1(=O)NNC2COCC3CC321 | 204.251 | 45.2532 | -1.0284 | 4 | 2 | 25 | 67.43 |
CC(C(N)=N)C(=O)OC1=CC=CS1 | CC(C(=N)N)C(=O)Oc1cccs1 | false | CC(C)C(C)C(C)CC1CCCC1 | c1ccsc1 | 198.247 | 51.0321 | 1.22557 | 4 | 2 | 23 | 76.17 |
CNC1=C(NC=C1)C1=CC(=N)SN1 | CNc1cc[nH]c1-c1cc(=N)s[nH]1 | false | CCC1CCCC1C1CCC(C)C1 | N=c1cc(-c2ccc[nH]2)[nH]s1 | 194.263 | 53.8578 | 1.59247 | 3 | 4 | 23 | 67.46 |
CC(C)=C1CCONS(=O)(=O)C=C1 | CC(C)=C1C=CS(=O)(=O)NOCC1 | false | CC(C)C1CCCCC(C)(C)CC1 | C=C1C=CS(=O)(=O)NOCC1 | 203.263 | 50.1385 | 1.0912 | 3 | 1 | 26 | 55.4 |
ON1C(CC=O)C2CCCN2C1=S | O=CCC1C2CCCN2C(=S)N1O | false | CCCC1C(C)C(C)C2CCCC12 | S=C1NCC2CCCN12 | 200.263 | 50.4205 | 0.3981 | 3 | 1 | 25 | 43.78 |
CNN=CNN=C1SC(C)=C(C)S1 | CNN=CNN=c1sc(C)c(C)s1 | false | CCCCCCC1CC(C)C(C)C1 | N=c1sccs1 | 216.335 | 57.9204 | 0.99444 | 5 | 2 | 25 | 48.78 |
CNCC=C(C)C(=C)NC(=S)NC | C=C(NC(=S)NC)C(C)=CCNC | false | CCCCC(C)C(C)CC(C)CC | 199.323 | 61.6171 | 0.7597 | 2 | 3 | 30 | 36.09 | |
COC(=O)C1NC1C1CNS1(=O)=O | COC(=O)C1NC1C1CNS1(=O)=O | true | CCC(C)C1CC1C1CCC1(C)C | O=S1(=O)NCC1C1CN1 | 206.223 | 43.4382 | -2.1986 | 5 | 2 | 23 | 94.41 |
O=S1(=O)NC(C#C)C2C3CC3NN12 | C#CC1NS(=O)(=O)N2NC3CC3C12 | false | CCC1CC(C)(C)C2CC3CC3C12 | O=S1(=O)NCC2C3CC3NN21 | 199.235 | 45.3342 | -1.5865 | 3 | 2 | 22 | 61.44 |
CS(=O)(=O)C1=CCC2CC(C2)C1O | CS(=O)(=O)C1=CCC2CC(C2)C1O | true | CC1C2CC(CCC1C(C)(C)C)C2 | C1=CCC2CC(C1)C2 | 202.275 | 49.7646 | 0.7057 | 3 | 1 | 27 | 54.37 |
CC(CN1OC(N)=C(Cl)C1=N)C=C | C=CC(C)Cn1oc(N)c(Cl)c1=N | false | CCC(C)CC1CC(C)C(C)C1C | N=c1cco[nH]1 | 201.657 | 51.3361 | 1.61827 | 4 | 2 | 25 | 67.94 |
CCOCC1CCN1C1=CN=NS1 | CCOCC1CCN1c1cnns1 | false | CCCCC1CCC1C1CCCC1 | c1nnsc1N1CCC1 | 199.279 | 52.153 | 1.1533 | 5 | 0 | 26 | 38.25 |
CNC12CS(=O)(=O)C=C(C)C1C2O | CNC12CS(=O)(=O)C=C(C)C1C2O | true | CCC12CC(C)(C)CC(C)C1C2C | O=S1(=O)C=CC2CC2C1 | 203.263 | 48.8313 | -0.7325 | 4 | 2 | 26 | 66.4 |
C=C1CNC2=C(C1)SN=C2CC#C | C#CCc1nsc2c1NCC(=C)C2 | false | CCCC1CCC2CC(C)CCC12 | C=C1CNc2cnsc2C1 | 190.271 | 55.9847 | 1.843 | 3 | 1 | 23 | 24.92 |
ON=CC(O)(C=C)S(=O)(=O)C1CC1 | C=CC(O)(C=NO)S(=O)(=O)C1CC1 | false | CCCC(C)(CC)C(C)(C)C1CC1 | C1CC1 | 205.235 | 47.3671 | -0.1018 | 5 | 2 | 24 | 86.96 |
CC1=C(O)C(C=CS(C)(=O)=O)=CO1 | Cc1occ(C=CS(C)(=O)=O)c1O | false | CC1CCC(CCC(C)(C)C)C1C | c1ccoc1 | 202.231 | 48.9876 | 1.30892 | 4 | 1 | 23 | 67.51 |
CC1OC(CN)C2=C1OC(S2)=NO | CC1OC(CN)c2sc(=NO)oc21 | false | CCC1CC2C(C)CC(CC)C2C1 | N=c1oc2c(s1)COC2 | 202.235 | 45.2299 | 0.722 | 6 | 2 | 23 | 80.98 |
COC1=C(CC#CC(N)=O)C=CS1 | COc1sccc1CC#CC(N)=O | false | CCC1CCCC1CCCC(C)C | c1ccsc1 | 195.243 | 51.5454 | 0.7879 | 3 | 1 | 22 | 52.32 |
NC(C(CO)C1=NC=NS1)C1CC1 | NC(C1CC1)C(CO)c1ncns1 | false | CCC(C1CCCC1)C(C)C1CC1 | c1nsc(CCC2CC2)n1 | 199.279 | 50.4352 | 0.3513 | 5 | 2 | 26 | 72.03 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.