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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC1C(C)NC2=C1SC(C=O)=N2 | CNC1c2sc(C=O)nc2NC1C | false | CCC1CC2CC(C)C(CC)C2C1 | c1nc2c(s1)CCN2 | 197.263 | 52.3869 | 1.0301 | 5 | 2 | 24 | 54.02 |
CCC1CCC2=C(SN=C2)C(C)C1 | CCC1CCc2cnsc2C(C)C1 | false | CCC1CCC2CCCC2C(C)C1 | c1nsc2c1CCCCC2 | 195.331 | 57.248 | 3.6091 | 2 | 0 | 30 | 12.89 |
OC1C2NC1S(=O)(=O)C2OCC#C | C#CCOC1C2NC(C2O)S1(=O)=O | false | CCCCC1C2CC(C2C)C1(C)C | O=S1(=O)CC2CC1N2 | 203.219 | 44.2113 | -1.9505 | 5 | 2 | 22 | 75.63 |
NC(=O)C1CC2CS(=O)(=O)C1C2=O | NC(=O)C1CC2CS(=O)(=O)C1C2=O | true | CC(C)C1CC2CC(C)(C)C1C2C | O=C1C2CCC1S(=O)(=O)C2 | 203.219 | 43.3732 | -1.5261 | 4 | 1 | 22 | 94.3 |
CCC1=NSC(=N1)C1=CC(=C)CC1 | C=C1C=C(c2nc(CC)ns2)CC1 | false | CCC1CCC(C2CCC(C)C2)C1 | C=C1C=C(c2ncns2)CC1 | 192.287 | 55.638 | 2.8339 | 3 | 0 | 25 | 25.78 |
CC(N)C1C2C(C=NN12)S(N)(=O)=O | CC(N)C1C2C(S(N)(=O)=O)C=NN12 | false | CC(C)C1C2CCC(C(C)(C)C)C21 | C1=NN2CC2C1 | 204.255 | 48.4516 | -1.9571 | 5 | 2 | 25 | 101.55 |
CCN1C(=N)C(NNS1(=O)=O)C#C | C#CC1NNS(=O)(=O)N(CC)C1=N | false | CCC1CCC(C)(C)C(CC)C1C | N=C1CNNS(=O)(=O)N1 | 202.239 | 47.9189 | -1.36003 | 4 | 3 | 23 | 85.29 |
CC1=CC(O)S(=O)(=O)CN1C(N)=S | CC1=CC(O)S(=O)(=O)CN1C(N)=S | true | CC(C)C1CC(C)(C)C(C)CC1C | O=S1(=O)CC=CNC1 | 222.291 | 52.175 | -0.8599 | 4 | 2 | 23 | 83.63 |
COC(ONC=O)C1=CC=C(C)S1 | COC(ONC=O)c1ccc(C)s1 | false | CCCCC(CC)C1CCC(C)C1 | c1ccsc1 | 201.247 | 49.0907 | 1.37912 | 4 | 1 | 24 | 47.56 |
CCOCCC1(CC1)S(=O)(=O)C#C | C#CS(=O)(=O)C1(CCOCC)CC1 | false | CCCCCC1(C(C)(C)CC)CC1 | C1CC1 | 202.275 | 50.8278 | 0.9511 | 3 | 0 | 27 | 43.37 |
CCC1=NC(C)(CN)S(=O)(=O)ON1 | CCC1=NC(C)(CN)S(=O)(=O)ON1 | true | CCC1CCC(C)(C)C(C)(CC)C1 | O=S1(=O)CN=CNO1 | 207.255 | 48.3259 | -0.6656 | 6 | 2 | 26 | 93.78 |
CC1CC(=NN1S(=O)(=O)NO)C#N | CC1CC(C#N)=NN1S(=O)(=O)NO | false | CCC1CC(C)C(C(C)(C)CC)C1 | C1=NNCC1 | 204.211 | 42.808 | -0.81622 | 5 | 2 | 21 | 105.79 |
NCC1NC1S(=O)(=O)N(C=C)N=C | C=CN(N=C)S(=O)(=O)C1NC1CN | false | CCC1CC1C(C)(C)C(CC)CC | C1CN1 | 204.255 | 50.2709 | -1.3661 | 5 | 2 | 25 | 97.7 |
CC(C)NC1=NN2NC=C(Cl)C2=C1 | CC(C)Nc1cc2c(Cl)c[nH]n2n1 | false | CC(C)CC1CC2CCC(C)C2C1 | c1cc2cc[nH]n2n1 | 198.657 | 53.3114 | 2.1361 | 3 | 2 | 24 | 45.12 |
CC(O)C12CC(=O)C1S(=O)(=O)CC2 | CC(O)C12CCS(=O)(=O)C1C(=O)C2 | false | CC1CC2(C(C)C)CCC(C)(C)C12 | O=C1CC2CCS(=O)(=O)C12 | 204.247 | 45.9296 | -0.4865 | 4 | 1 | 25 | 71.44 |
CC1CS(=O)(=O)C2OC(CO)OC12 | CC1CS(=O)(=O)C2OC(CO)OC12 | true | CCC1CC2C(C)CC(C)(C)C2C1 | O=S1(=O)CCC2OCOC21 | 208.235 | 43.5706 | -0.8892 | 5 | 1 | 25 | 72.83 |
CC=C1CC(CC1=O)NC(=S)NO | CC=C1CC(NC(=S)NO)CC1=O | false | CCC(C)CC1CC(C)C(CC)C1 | C=C1CCCC1=O | 200.263 | 52.4419 | 0.5175 | 3 | 3 | 25 | 61.36 |
CC1=CC(C)(CC1N)C1=CC=NS1 | CC1=CC(C)(c2ccns2)CC1N | false | CC1CC(C)(C2CCCC2)CC1C | C1=CC(c2ccns2)CC1 | 194.303 | 55.8154 | 2.0781 | 3 | 1 | 27 | 38.91 |
NC1=C(N2SC=NC2=N1)C(=O)C=C | C=CC(=O)c1c(N)nc2ncsn12 | false | CCC(C)C1C(C)CC2CCCC21 | c1cn2scnc2n1 | 194.219 | 49.8039 | 0.7417 | 6 | 1 | 19 | 73.28 |
CNC1=C2N=C(C)S(=O)(=O)C2=CN1 | CNc1[nH]cc2c1N=C(C)S2(=O)=O | false | CCC1CCC2C1CC(C)C2(C)C | O=S1(=O)C=Nc2c[nH]cc21 | 199.235 | 50.2942 | 0.8936 | 4 | 2 | 22 | 74.32 |
CN1N=C2C=C(O)SN2C2CC1C2 | CN1N=C2C=C(O)SN2C2CC1C2 | true | CC1CC2CC(C)C3CC(C3)C2C1 | C1=CC2=NNC3CC(C3)N2S1 | 197.263 | 52.1498 | 1.1395 | 5 | 1 | 24 | 39.07 |
OC1CNC1C(=O)CC1=CN=CS1 | O=C(Cc1cncs1)C1NCC1O | false | CC1CCC1C(C)CC1CCCC1 | O=C(Cc1cncs1)C1CCN1 | 198.247 | 48.6225 | -0.4126 | 5 | 2 | 23 | 62.22 |
CC(N)CC(=C)C1=CCS(=O)(=O)N1 | C=C(CC(C)N)C1=CCS(=O)(=O)N1 | false | CC(C)CC(C)C1CCC(C)(C)C1 | O=S1(=O)CC=CN1 | 202.279 | 52.4119 | 0.0968 | 3 | 2 | 27 | 72.19 |
CC(N)CC(N)CCNC(=S)NO | CC(N)CC(N)CCNC(=S)NO | true | CCC(C)CCCC(C)CC(C)C | 206.315 | 56.3817 | -0.7056 | 4 | 5 | 31 | 96.33 | |
CN1C=C(OC2CC2)N=CNC1=S | CN1C=C(OC2CC2)N=CNC1=S | true | CC1CCCC(CC2CC2)CC1C | S=C1NC=NC(OC2CC2)=CN1 | 197.263 | 54.1787 | 0.8125 | 3 | 1 | 24 | 36.86 |
CC(CO)C(C)C=NNS(N)(=O)=O | CC(C=NNS(N)(=O)=O)C(C)CO | false | CCC(C)C(C)CCCC(C)(C)C | 209.271 | 50.1487 | -0.9702 | 4 | 3 | 28 | 104.78 | |
COCCC1(C=C)N(C)CS1(=O)=O | C=CC1(CCOC)N(C)CS1(=O)=O | false | CCCCC1(CC)C(C)CC1(C)C | O=S1(=O)CNC1 | 205.279 | 50.9708 | 0.2229 | 4 | 0 | 28 | 46.61 |
CCC1CNC(=S)NC(=C)CC=C1 | C=C1CC=CC(CC)CNC(=S)N1 | false | CCC1CCCC(C)CC(C)CC1 | C=C1CC=CCCNC(=S)N1 | 196.319 | 60.4144 | 1.9503 | 1 | 2 | 29 | 24.06 |
CN1C2CC2C=C2C1CNS2(=O)=O | CN1C2CNS(=O)(=O)C2=CC2CC21 | false | CC1C2CC2CC2C1CCC2(C)C | O=S1(=O)NCC2NC3CC3C=C21 | 200.263 | 48.4515 | -0.4942 | 3 | 1 | 25 | 49.41 |
NC(=S)N(O)C(C1CN1)C1CNC1 | NC(=S)N(O)C(C1CNC1)C1CN1 | false | CC(C)C(C)C(C1CCC1)C1CC1 | C1NCC1CC1CN1 | 202.283 | 52.3493 | -1.519 | 4 | 4 | 27 | 83.46 |
O=CC1=C2C(OC2=NS1)C1CCN1 | O=Cc1snc2c1C(C1CCN1)O2 | false | CCC1CCC2CC(C3CCC3)C12 | c1snc2c1C(C1CCN1)O2 | 196.231 | 47.2782 | 0.751 | 5 | 1 | 21 | 51.22 |
NC(=S)NCCC12CC1N=CN2O | NC(=S)NCCC12CC1N=CN2O | true | CC(C)CCCC12CC1CCC2C | C1=NC2CC2N1 | 200.267 | 52.6586 | -0.5461 | 4 | 3 | 25 | 73.88 |
NC(=S)N(CC(=C)CC#N)C=NO | C=C(CC#N)CN(C=NO)C(N)=S | false | CCCC(C)CC(CCC)C(C)C | 198.251 | 53.1399 | 0.41938 | 4 | 2 | 23 | 85.64 | |
C=C1C2=NSC(=O)N2C(=N)C11CC1 | C=C1c2nsc(=O)n2C(=N)C12CC2 | false | CC1CCC2C1C(C)C1(CC1)C2C | C=C1c2nsc(=O)n2C(=N)C12CC2 | 193.231 | 50.1997 | 0.93717 | 5 | 1 | 20 | 58.74 |
CC1=C2CCC(C=CCO)C2=NS1 | Cc1snc2c1CCC2C=CCO | false | CCCCC1CCC2C(C)CCC12 | c1snc2c1CCC2 | 195.287 | 54.1388 | 2.02982 | 3 | 1 | 26 | 33.12 |
CC(=C)C(C(=C)C=C)S(=O)(=O)C#N | C=CC(=C)C(C(=C)C)S(=O)(=O)C#N | false | CCC(C)C(C(C)C)C(C)(C)CC | 197.259 | 52.4718 | 1.56918 | 3 | 0 | 24 | 57.93 | |
CC1CC2C(N1)C21CCS(=O)(=O)O1 | CC1CC2C(N1)C21CCS(=O)(=O)O1 | true | CC1CC2C(C1)C21CCC(C)(C)C1 | O=S1(=O)CCC2(O1)C1CCNC12 | 203.263 | 46.7125 | -0.1445 | 4 | 1 | 26 | 55.4 |
CC1(CNC1)NC1CC1S(C)(=O)=O | CC1(NC2CC2S(C)(=O)=O)CNC1 | false | CC1(CC2CC2C(C)(C)C)CCC1 | C1CC1NC1CNC1 | 204.295 | 51.4472 | -0.8766 | 4 | 2 | 29 | 58.2 |
O=C1ON=C2NSC(CC3CC13)=N2 | O=C1ON=C2N=C(CC3CC13)SN2 | false | CC1CCC2CCC(C2)CC2CC12 | O=C1ON=C2N=C(CC3CC13)SN2 | 197.219 | 47.9027 | 0.4903 | 6 | 1 | 20 | 63.05 |
CC1CS(=O)(=O)C1CN(O)C=NO | CC1CS(=O)(=O)C1CN(O)C=NO | true | CCCC(C)CC1C(C)CC1(C)C | O=S1(=O)CCC1 | 208.239 | 45.5098 | -0.4718 | 5 | 2 | 25 | 90.2 |
C=CC1=NC=CN(CC#N)C(=S)N1 | C=CC1=NC=CN(CC#N)C(=S)N1 | true | CCCC1CCCC(CC)CC1C | S=C1NC=CN=CN1 | 192.247 | 54.8247 | 0.75578 | 3 | 1 | 21 | 51.42 |
CN1C(=S)NC2C1=C(C)CC2(C)O | CC1=C2C(NC(=S)N2C)C(C)(O)C1 | false | CC1CC2C(C(C)CC2(C)C)C1C | S=C1NC2=CCCC2N1 | 198.291 | 55.2255 | 0.6036 | 2 | 2 | 27 | 35.5 |
CC1CN1C(=S)N(C)C(=O)N1CC1 | CC1CN1C(=S)N(C)C(=O)N1CC1 | true | CC1CC1C(C)C(C)C(C)C1CC1 | O=C(NC(=S)N1CC1)N1CC1 | 199.279 | 53.498 | 0.3428 | 2 | 0 | 26 | 26.33 |
CC(C=C)S(=O)(=O)CCNCCO | C=CC(C)S(=O)(=O)CCNCCO | false | CCCCCCC(C)(C)C(C)CC | 207.295 | 53.4013 | -0.4424 | 4 | 2 | 30 | 66.4 | |
NC1=NC=C2N1C1=CSN=C1C2=C | C=c1c2nscc2n2c(N)ncc12 | false | CC1CCC2C(C)C3CCCC3C12 | C=c1c2nscc2n2cncc12 | 190.231 | 53.5224 | 0.6554 | 5 | 1 | 19 | 56.21 |
COC1CC(C#C)(C(N)=N)S1(=O)=O | C#CC1(C(=N)N)CC(OC)S1(=O)=O | false | CCC1CC(CC)(C(C)C)C1(C)C | O=S1(=O)CCC1 | 202.235 | 47.8119 | -0.91463 | 4 | 2 | 23 | 93.24 |
CC(CC1=CC=CS1)=CN(N)C=N | CC(=CN(N)C=N)Cc1cccs1 | false | CCC(C)CC(C)CC1CCCC1 | c1ccsc1 | 195.291 | 56.5901 | 1.97717 | 3 | 2 | 26 | 53.11 |
ON=C(C=C)N1CC2CC2S1(=O)=O | C=CC(=NO)N1CC2CC2S1(=O)=O | false | CCC(CC)C1CC2CC2C1(C)C | O=S1(=O)NCC2CC21 | 202.235 | 46.9393 | -0.006 | 4 | 1 | 23 | 69.97 |
CNC1=C(Cl)C(N)=C(CNC=O)N1 | CNc1[nH]c(CNC=O)c(N)c1Cl | false | CCCCC1CC(CC)C(C)C1C | c1cc[nH]c1 | 202.645 | 52.6655 | 0.538 | 3 | 4 | 24 | 82.94 |
CCC1CN=C2SNC(=O)N2N1C | CCC1CN=C2SNC(=O)N2N1C | true | CCC1CCC2CCC(C)C2C1C | O=C1NSC2=NCCNN12 | 200.267 | 52.1057 | 0.6548 | 4 | 1 | 25 | 47.94 |
CC(=C)C(CO)C1=CN(N)C(=O)S1 | C=C(C)C(CO)c1cn(N)c(=O)s1 | false | CCC(C(C)C)C1CC(C)C(C)C1 | O=c1[nH]ccs1 | 200.263 | 53.3702 | 0.2756 | 5 | 2 | 25 | 68.25 |
COC=C1CCCCC2=CSN=C12 | COC=C1CCCCc2csnc21 | false | CCCC1CCCCC2CCCC12 | C=C1CCCCc2csnc21 | 195.287 | 54.655 | 2.8568 | 3 | 0 | 26 | 22.12 |
CC1=NN2CCC2C2=C1SC(N)=N2 | CC1=NN2CCC2c2nc(N)sc21 | false | CC1CC2C(C)CC3CCC3C2C1 | C1=NN2CCC2c2ncsc21 | 194.263 | 52.8014 | 1.2097 | 5 | 1 | 23 | 54.51 |
COC=CC1CC(C)=NNS1(=O)=O | COC=CC1CC(C)=NNS1(=O)=O | true | CCCCC1CC(C)CCC1(C)C | O=S1(=O)CCC=NN1 | 204.251 | 49.7185 | 0.2141 | 4 | 1 | 25 | 67.76 |
CC(C)C(C)C1=C(SC=C1O)C=C | C=Cc1scc(O)c1C(C)C(C)C | false | CCC1CCC(C)C1C(C)C(C)C | c1ccsc1 | 196.315 | 59.3278 | 3.8562 | 2 | 1 | 29 | 20.23 |
C=C1OS(=O)(=O)C(=C1)C1NC1C=O | C=C1C=C(C2NC2C=O)S(=O)(=O)O1 | false | CCC1CC1C1CC(C)CC1(C)C | C=C1C=C(C2CN2)S(=O)(=O)O1 | 201.203 | 44.0035 | -0.7167 | 5 | 1 | 20 | 82.38 |
CC(C)=C(CS(N)(=O)=O)C1CCO1 | CC(C)=C(CS(N)(=O)=O)C1CCO1 | true | CC(C)C(CC(C)(C)C)C1CCC1 | C1COC1 | 205.279 | 50.7052 | 0.4002 | 3 | 1 | 28 | 69.39 |
CCC1(CC1C)C(NC)S(N)(=O)=O | CCC1(C(NC)S(N)(=O)=O)CC1C | false | CCC(C(C)(C)C)C1(CC)CC1C | C1CC1 | 206.311 | 52.4599 | 0.2566 | 3 | 2 | 31 | 72.19 |
COC1(OC=C)C(C)(C)OS1(=O)=O | C=COC1(OC)C(C)(C)OS1(=O)=O | false | CCCC1(CC)C(C)(C)CC1(C)C | O=S1(=O)CCO1 | 208.235 | 45.1058 | 0.5853 | 5 | 0 | 25 | 61.83 |
CC12CC(=O)N3CC3C(O1)S2(=O)=O | CC12CC(=O)N3CC3C(O1)S2(=O)=O | true | CC1CC2(C)CC(C3CC13)C2(C)C | O=C1CC2OC(C3CN13)S2(=O)=O | 203.219 | 42.3158 | -0.9118 | 4 | 0 | 22 | 63.45 |
COCC1(CNC(C)S1(=O)=O)C#C | C#CC1(COC)CNC(C)S1(=O)=O | false | CCCC1(CC)CCC(C)C1(C)C | O=S1(=O)CCNC1 | 203.263 | 49.8245 | -0.6312 | 4 | 1 | 26 | 55.4 |
OC1(CNN2CCNC2=S)CCC1 | OC1(CNN2CCNC2=S)CCC1 | true | CC1CCCC1CCC1(C)CCC1 | S=C1NCCN1NCC1CCC1 | 201.295 | 54.1102 | -0.4039 | 3 | 3 | 28 | 47.53 |
CN=C1NC=CNC2=C1C(Cl)=CN2 | CN=C1NC=CNc2[nH]cc(Cl)c21 | false | CCC1CCCCC2CCC(C)C12 | N=C1NC=CNc2[nH]ccc21 | 196.641 | 54.1621 | 1.5308 | 2 | 3 | 22 | 52.21 |
CN=C1NC(N)=C(S1)C#CC(O)=O | CN=c1[nH]c(N)c(C#CC(=O)O)s1 | false | CCC1CC(C)C(CCC(C)C)C1 | N=c1[nH]ccs1 | 197.219 | 49.0829 | -0.375 | 4 | 3 | 20 | 91.47 |
OCC=CC(O)CS(=O)(=O)CC=O | O=CCS(=O)(=O)CC(O)C=CCO | false | CCCCC(C)CC(C)(C)CCC | 208.235 | 46.9504 | -1.4905 | 5 | 2 | 25 | 91.67 | |
CCC1=NSC(C)=C1C(=NO)C#C | C#CC(=NO)c1c(CC)nsc1C | false | CCC(CC)C1C(C)CCC1CC | c1cnsc1 | 194.259 | 53.3855 | 1.82542 | 4 | 1 | 23 | 45.48 |
O=C1CC2(CCC=C1)OCS2(=O)=O | O=C1C=CCCC2(C1)OCS2(=O)=O | false | CC1CCCCC2(CCC2(C)C)C1 | O=C1C=CCCC2(C1)OCS2(=O)=O | 202.231 | 45.6008 | 0.3944 | 4 | 0 | 23 | 60.44 |
NS(=O)(=O)NNCC=CC1CCC1 | NS(=O)(=O)NNCC=CC1CCC1 | true | CC(C)(C)CCCCCC1CCC1 | C1CCC1 | 205.283 | 50.7266 | -0.3596 | 3 | 3 | 28 | 84.22 |
NN=CCN1CCCC(=C)S1(=O)=O | C=C1CCCN(CC=NN)S1(=O)=O | false | CCCCC1CCCC(C)C1(C)C | C=C1CCCNS1(=O)=O | 203.267 | 51.5462 | -0.1298 | 4 | 1 | 26 | 75.76 |
CN=C(N1NCC=C1)C1=NC=CS1 | CN=C(c1nccs1)N1C=CCN1 | false | CCC(C1CCCC1)C1CCCC1 | N=C(c1nccs1)N1C=CCN1 | 194.263 | 53.5567 | 0.8534 | 4 | 1 | 23 | 40.52 |
CN=CN(C)C(=S)NOC(=O)C#C | C#CC(=O)ONC(=S)N(C)C=NC | false | CCCC(C)C(C)CCC(C)CC | 199.235 | 52.8377 | -0.4578 | 4 | 1 | 22 | 53.93 | |
COC(C)C1=CC=C(OC)C=C1Cl | COc1ccc(C(C)OC)c(Cl)c1 | false | CCC1CCC(C(C)CC)C(C)C1 | c1ccccc1 | 200.665 | 53.428 | 3.056 | 2 | 0 | 26 | 18.46 |
CCONS(=O)(=O)C1(CC1O)C=C | C=CC1(S(=O)(=O)NOCC)CC1O | false | CCCCC(C)(C)C1(CC)CC1C | C1CC1 | 207.251 | 47.2333 | -0.4533 | 4 | 2 | 26 | 75.63 |
CC1=CC2=C(SN=N2)C(=O)N(N)C1 | CC1=Cc2nnsc2C(=O)N(N)C1 | false | CC1CC(C)C(C)C2CCCC2C1 | O=C1NCC=Cc2nnsc21 | 196.235 | 48.7839 | 0.2709 | 5 | 1 | 21 | 72.11 |
OC1C=CN2C1C(NC2=S)=NC=O | O=CN=C1NC(=S)N2C=CC(O)C12 | false | CCCC1CC(C)C2CCC(C)C12 | N=C1NC(=S)N2C=CCC12 | 197.219 | 50.0065 | -1.0118 | 3 | 2 | 20 | 64.93 |
CN1C(=N)CC2=C1C(O)CS2(=O)=O | CN1C(=N)CC2=C1C(O)CS2(=O)=O | true | CC1CC2C(C(C)CC2(C)C)C1C | N=C1CC2=C(CCS2(=O)=O)N1 | 202.235 | 46.9263 | -0.69993 | 4 | 2 | 23 | 81.46 |
CCOC(C(C)C#C)C1=NSN=C1 | C#CC(C)C(OCC)c1cnsn1 | false | CCCC(C(C)CC)C1CCCC1 | c1cnsn1 | 196.275 | 52.273 | 1.885 | 4 | 0 | 25 | 35.01 |
COC1=CC=C(S1)C(=C)S(O)(=O)=O | C=C(c1ccc(OC)s1)S(=O)(=O)O | false | CCC1CCC(C(C)C(C)(C)C)C1 | c1ccsc1 | 220.271 | 51.4536 | 1.6152 | 4 | 1 | 21 | 63.6 |
CCC1(O)COC2=C1N(C)SC2=O | CCC1(O)COc2c1n(C)sc2=O | false | CCC1(C)CCC2C(C)CC(C)C21 | O=c1s[nH]c2c1OCC2 | 201.247 | 49.2428 | 0.4368 | 5 | 1 | 24 | 51.46 |
CC(C)C1(CS(O)(=O)=O)COC1=O | CC(C)C1(CS(=O)(=O)O)COC1=O | false | CC(C)C1(CC(C)(C)C)CCC1C | O=C1CCO1 | 208.235 | 44.6456 | 0.0734 | 4 | 1 | 25 | 80.67 |
C=C1CS(=O)(=O)C(=C)C=NN1C=N | C=C1CS(=O)(=O)C(=C)C=NN1C=N | true | CCC1CCC(C)C(C)(C)CC1C | C=C1CS(=O)(=O)C(=C)C=NN1 | 199.235 | 51.1815 | 0.33707 | 4 | 1 | 22 | 73.59 |
CC#CC(C=CC#C)C1=CC=CS1 | C#CC=CC(C#CC)c1cccs1 | false | CCCCC(CCC)C1CCCC1 | c1ccsc1 | 186.279 | 58.483 | 3.0444 | 1 | 0 | 23 | 0 |
NC(=N)C1=CNC=CS(=O)(=O)OC1 | N=C(N)C1=CNC=CS(=O)(=O)OC1 | false | CC(C)C1CCCCC(C)(C)CC1 | O=S1(=O)C=CNC=CCO1 | 203.223 | 47.1446 | -0.77293 | 5 | 3 | 22 | 105.27 |
CC1C2N3C(N)=NSC3=NCC12O | CC1C2N3C(N)=NSC3=NCC12O | true | CC1CCC2CCC3(C)C(C)C3C12 | C1=NSC2=NCC3CC3N12 | 198.251 | 51.2562 | -0.6161 | 6 | 2 | 23 | 74.21 |
NC1=C2C3C4CC3C(CN4)C2=CS1 | Nc1scc2c1C1C3CC1C2CN3 | false | CC1CCC2C3CCC4CC3C4C12 | c1scc2c1C1CNC3CC1C23 | 192.287 | 54.1111 | 1.5028 | 3 | 2 | 25 | 38.05 |
CC12OC(CCS1(=O)=O)C1C(O)C21 | CC12OC(CCS1(=O)=O)C1C(O)C12 | false | CC1C2C3CCC(C)(C)C(C)(C3)C12 | O=S1(=O)CCC2OC1C1CC21 | 204.247 | 44.6686 | -0.4732 | 4 | 1 | 25 | 63.6 |
NC1C(CC2=CON=C2)OS1(=O)=O | NC1C(Cc2cnoc2)OS1(=O)=O | false | CC1C(CC2CCCC2)CC1(C)C | O=S1(=O)CC(Cc2cnoc2)O1 | 204.207 | 41.9752 | -0.7695 | 6 | 1 | 21 | 95.42 |
CCNCC(=O)C1=CC(Cl)=CN1O | CCNCC(=O)c1cc(Cl)cn1O | false | CCCCC(C)C1CC(C)CC1C | c1cc[nH]c1 | 202.641 | 49.5007 | 1.171 | 4 | 2 | 24 | 54.26 |
OC12CC1C1C(C2)OC2=C1SN=C2 | OC12CC3Oc4cnsc4C3C1C2 | false | CC12CC3CC4CCCC4C3C1C2 | c1nsc2c1OC1CC3CC3C21 | 195.243 | 46.9448 | 1.1424 | 4 | 1 | 22 | 42.35 |
CCCC(C(NC)C#N)S(C)(=O)=O | CCCC(C(C#N)NC)S(C)(=O)=O | false | CCCC(C(CC)CC)C(C)(C)C | 204.295 | 52.0005 | 0.31128 | 4 | 1 | 29 | 69.96 | |
NCC1COC1C1=NSN=C1C#C | C#Cc1nsnc1C1OCC1CN | false | CCC1CCCC1C1CCC1CC | c1nsnc1C1CCO1 | 195.247 | 49.0814 | 0.1656 | 5 | 1 | 22 | 61.03 |
CC1=C2SC=NN2C2=C1SC=C2Cl | Cc1c2scc(Cl)c2n2ncsc12 | false | CC1CCC2C(C)C3CCCC3C12 | c1cc2c(cc3scnn32)s1 | 228.729 | 58.199 | 3.57232 | 4 | 0 | 18 | 17.3 |
CC1C2=CCC(N)C2C2=NSN=C12 | CC1C2=CCC(N)C2c2nsnc21 | false | CC1CCC2C(C)C3CCCC3C12 | C1=C2Cc3nsnc3C2CC1 | 193.275 | 51.7404 | 1.3962 | 4 | 1 | 24 | 51.8 |
CN1C2C(N)CCC2NCS1(=O)=O | CN1C2C(N)CCC2NCS1(=O)=O | true | CC1CCC2CCC(C)(C)C(C)C12 | O=S1(=O)CNC2CCCC2N1 | 205.283 | 49.4709 | -1.333 | 4 | 2 | 28 | 75.43 |
CC1C2CC(=O)N2C(=NO)S1(=O)=O | CC1C2CC(=O)N2C(=NO)S1(=O)=O | true | CCC1C2C(C)CC2C(C)C1(C)C | N=C1N2C(=O)CC2CS1(=O)=O | 204.207 | 42.8543 | -0.8506 | 5 | 1 | 21 | 87.04 |
CCC1=NC(O)=C(ON=CNC)S1 | CCc1nc(O)c(ON=CNC)s1 | false | CCCCCC1CC(CC)CC1C | c1cscn1 | 201.251 | 51.3365 | 0.9526 | 5 | 2 | 24 | 66.74 |
C=CC1CN2CC3C2C1CS3(=O)=O | C=CC1CN2CC3C2C1CS3(=O)=O | true | CCC1CC2CC3C2C1CC3(C)C | O=S1(=O)CC2CCN3CC1C23 | 199.275 | 50.1128 | -0.1004 | 3 | 0 | 26 | 37.38 |
CC(=C)CC1=NSN(N2CC2)C1=N | C=C(C)Cc1nsn(N2CC2)c1=N | false | CC(C)CC1CCC(C2CC2)C1C | N=c1cnsn1N1CC1 | 196.279 | 52.4277 | 0.49427 | 5 | 1 | 25 | 44.68 |
CC12OC1C(CC2NC(N)=S)C#C | C#CC1CC(NC(N)=S)C2(C)OC12 | false | CCC1CC(CC(C)C)C2(C)CC12 | C1CC2OC2C1 | 196.275 | 53.9271 | -0.0012 | 2 | 2 | 25 | 50.58 |
NC1=CC2=C(C=C1Cl)C(=O)N(O)O2 | Nc1cc2on(O)c(=O)c2cc1Cl | false | CC1CC2CC(C)C(C)C2CC1C | O=c1[nH]oc2ccccc12 | 200.581 | 47.0809 | 1.0674 | 5 | 2 | 18 | 81.39 |
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