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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC(=C)C(=C(C)N)S(=O)(=O)CC | C=C(CC)C(=C(C)N)S(=O)(=O)CC | false | CCC(C)C(C(C)C)C(C)(C)CC | 203.307 | 55.7792 | 1.5775 | 3 | 1 | 30 | 60.16 | |
CCCN1CCC(=C)N1C(=S)NO | C=C1CCN(CCC)N1C(=S)NO | false | CCCC1CCC(C)C1C(C)CC | C=C1CCNN1 | 201.295 | 54.9802 | 1.0965 | 3 | 2 | 28 | 38.74 |
OC1CON2C1C(=C)C1CN1C2=S | C=C1C2CN2C(=S)N2OCC(O)C12 | false | CC1CCC2C(C)C3CC3C(C)C12 | C=C1C2CN2C(=S)N2OCCC12 | 198.247 | 49.8178 | -0.498 | 3 | 1 | 23 | 35.71 |
O=C1CC2(CCN2)C2=CSC(=O)N12 | O=C1CC2(CCN2)c2csc(=O)n21 | false | CC1CCC2C1C(C)CC21CCC1 | O=C1CC2(CCN2)c2csc(=O)n21 | 196.231 | 48.1202 | 0.1423 | 5 | 1 | 21 | 51.1 |
CNS(=O)(=O)C1=C2C=CCN2N=C1 | CNS(=O)(=O)c1cnn2c1C=CC2 | false | CCC(C)(C)C1CCC2CCCC21 | C1=Cc2ccnn2C1 | 199.235 | 47.5065 | -0.182 | 4 | 1 | 22 | 63.99 |
CN1N=C(CC=C)C(Cl)=C1CC=O | C=CCc1nn(C)c(CC=O)c1Cl | false | CCCC1CC(C)C(CCC)C1C | c1cn[nH]c1 | 198.653 | 51.887 | 1.5434 | 3 | 0 | 24 | 34.89 |
CCN(CCN)CCC1=NC=NS1 | CCN(CCN)CCc1ncns1 | false | CCCC(CC)CCC1CCCC1 | c1ncsn1 | 200.311 | 54.7814 | 0.3612 | 5 | 1 | 29 | 55.04 |
COC1=CC2=C(NC1C)SC(=O)O2 | COC1=Cc2oc(=O)sc2NC1C | false | CCC1CC2CC(C)CC2CC1C | O=c1oc2c(s1)NCC=C2 | 199.231 | 50.9257 | 1.5026 | 5 | 1 | 22 | 51.47 |
O=CC1CC(C2CC12)C1=NN=CS1 | O=CC1CC(c2nncs2)C2CC12 | false | CCC1CC(C2CCCC2)C2CC12 | c1nnc(C2CCC3CC32)s1 | 194.259 | 48.418 | 1.4766 | 4 | 0 | 23 | 42.85 |
O=S1(=O)NN=C(CC#N)C=CC=C1 | N#CCC1=NNS(=O)(=O)C=CC=C1 | false | CCCC1CCCCC(C)(C)CC1 | O=S1(=O)C=CC=CC=NN1 | 197.219 | 48.0005 | 0.25898 | 4 | 1 | 20 | 82.32 |
CC1=C(CO)C2=C(O)C=CC1=C2Cl | CC1=C(CO)c2c(O)ccc1c2Cl | false | CCC1C(C)C2CCC(C)C1C2C | C1=Cc2cccc1c2 | 196.633 | 52.6906 | 2.282 | 2 | 2 | 22 | 40.46 |
ClC1=C(OC=C)OC2=C1OCCN2 | C=COc1oc2c(c1Cl)OCCN2 | false | CCCC1CC2CCCCC2C1C | c1cc2c(o1)NCCO2 | 201.609 | 48.5277 | 2.2596 | 4 | 1 | 21 | 43.63 |
ONC1=NNC(=C1)S(=O)(=O)OC=C | C=COS(=O)(=O)c1cc(NO)n[nH]1 | false | CCCC(C)(C)C1CCC(CC)C1 | c1cn[nH]c1 | 205.195 | 42.4647 | 0.0596 | 6 | 3 | 20 | 104.31 |
CCOC1=CC(=CS1)C(=O)NC=C | C=CNC(=O)c1csc(OCC)c1 | false | CCCC1CCC(C(C)CCC)C1 | c1ccsc1 | 197.259 | 53.1512 | 2.0201 | 3 | 1 | 24 | 38.33 |
C=COC1C(=O)C=CS(=O)(=O)C1=O | C=COC1C(=O)C=CS(=O)(=O)C1=O | true | CCCC1C(C)CCC(C)(C)C1C | O=C1C=CS(=O)(=O)C(=O)C1 | 202.187 | 43.1438 | -0.4471 | 5 | 0 | 19 | 77.51 |
CC1=CN=C(C)C(Cl)=C1C=CCN | Cc1cnc(C)c(Cl)c1C=CCN | false | CCCCC1C(C)CCC(C)C1C | c1ccncc1 | 196.681 | 56.8094 | 2.32374 | 2 | 1 | 26 | 38.91 |
C=C1NC(=S)NN=C2CC=CC=C12 | C=C1NC(=S)NN=C2CC=CC=C12 | true | CC1CCC2CCCCC2C(C)C1 | C=C1NC(=S)NN=C2CC=CC=C12 | 191.259 | 57.2844 | 1.2201 | 2 | 2 | 22 | 36.42 |
CC1C(N)CC11CNS(=O)(=O)N1C | CC1C(N)CC12CNS(=O)(=O)N2C | false | CC1CC2(CCC(C)(C)C2C)C1C | O=S1(=O)NCC2(CCC2)N1 | 205.283 | 49.1729 | -1.1279 | 3 | 2 | 28 | 75.43 |
CNC(C)C1=CC(Cl)=CC(C=C)=C1 | C=Cc1cc(Cl)cc(C(C)NC)c1 | false | CCC1CC(C)CC(C(C)CC)C1 | c1ccccc1 | 195.693 | 59.0177 | 3.2634 | 1 | 1 | 27 | 12.03 |
CON=CNC1CN(C=C1)C(N)=S | CON=CNC1C=CN(C(N)=S)C1 | false | CCCCCC1CCC(C(C)C)C1 | C1=CNCC1 | 200.267 | 55.0561 | -0.3928 | 3 | 2 | 25 | 62.88 |
NC1=CSC(=N1)C(=C)C(C=O)C=O | C=C(c1nc(N)cs1)C(C=O)C=O | false | CCC(CC)C(C)C1CCC(C)C1 | c1cscn1 | 196.231 | 51.1784 | 0.7525 | 5 | 1 | 21 | 73.05 |
NC1=C2C=C(CCCO)SN2N=N1 | Nc1nnn2sc(CCCO)cc12 | false | CCCCC1CC2CCC(C)C2C1 | c1cc2cnnn2s1 | 198.251 | 50.6832 | 0.2979 | 6 | 2 | 23 | 76.44 |
CNC1C2C(CC(=O)C2=O)S1(=O)=O | CNC1C2C(=O)C(=O)CC2S1(=O)=O | false | CCC1C2C(C)C(C)CC2C1(C)C | O=C1CC2C(CS2(=O)=O)C1=O | 203.219 | 43.6765 | -1.513 | 5 | 1 | 22 | 80.31 |
CC1=C2C(C)=C(OC=C)OC2=CS1 | C=COc1oc2csc(C)c2c1C | false | CCCC1CC2CCC(C)C2C1C | c1cc2cscc2o1 | 194.255 | 54.39 | 3.63344 | 3 | 0 | 23 | 22.37 |
COCC1=C(C=C)C(=N)N(S1)C=O | C=Cc1c(COC)sn(C=O)c1=N | false | CCCC1CC(CC)C(C)C1CC | N=c1ccs[nH]1 | 198.247 | 51.1162 | 0.85677 | 5 | 1 | 23 | 55.08 |
CC(C#C)C(=O)OC=CS(C)(=O)=O | C#CC(C)C(=O)OC=CS(C)(=O)=O | false | CCC(C)C(C)CCCC(C)(C)C | 202.231 | 48.0728 | 0.3147 | 4 | 0 | 23 | 60.44 | |
NNC(=N)C1CC(=C)C2=NSC=C12 | C=C1CC(C(=N)NN)c2csnc21 | false | CCC(C)C1CC(C)C2CCCC21 | C=C1CCc2csnc21 | 194.263 | 53.5558 | 1.08417 | 4 | 3 | 23 | 74.79 |
CCS(=O)(=O)ON=C1CON=CC1 | CCS(=O)(=O)ON=C1CC=NOC1 | false | CCC(C)(C)CCC1CCCCC1 | N=C1CC=NOC1 | 206.223 | 47.0418 | 0.1148 | 6 | 0 | 23 | 77.32 |
COC(CC(=O)N(O)C(N)=S)C=C | C=CC(CC(=O)N(O)C(N)=S)OC | false | CCC(CC)CC(C)C(C)C(C)C | 204.251 | 51.0289 | 0.0389 | 4 | 2 | 25 | 75.79 | |
NN=C1OC=C2NC3=CSC=C3N12 | NN=c1occ2[nH]c3cscc3n12 | false | CCC1CCC2CC3CCCC3C12 | N=c1occ2[nH]c3cscc3n12 | 194.219 | 49.1471 | 0.8495 | 5 | 2 | 19 | 71.72 |
CC1(O)CC(N)C1N1SC=NC1=N | CC1(O)CC(N)C1n1scnc1=N | false | CC1CCCC1C1C(C)CC1(C)C | N=c1ncsn1C1CCC1 | 200.267 | 48.2119 | -0.55283 | 6 | 3 | 25 | 87.92 |
NCC(NN=C)C1C=CNS1(=O)=O | C=NNC(CN)C1C=CNS1(=O)=O | false | CCCC(CC)C1CCCC1(C)C | O=S1(=O)CC=CN1 | 204.255 | 50.5106 | -1.6658 | 5 | 3 | 25 | 96.58 |
CC(C(=C)C1CN1)S(=O)(=O)ON=C | C=NOS(=O)(=O)C(C)C(=C)C1CN1 | false | CCCC(C)(C)C(C)C(C)C1CC1 | C1CN1 | 204.251 | 49.9465 | -0.1351 | 5 | 1 | 25 | 77.67 |
C=CCC(=C)COC1=CSC(=O)N1 | C=CCC(=C)COc1csc(=O)[nH]1 | false | CCCC(C)CCC1CCC(C)C1 | O=c1[nH]ccs1 | 197.259 | 54.3887 | 1.9475 | 3 | 1 | 24 | 42.09 |
NC1COC(C#C)C2=C1SC(N)=C2 | C#CC1OCC(N)c2sc(N)cc21 | false | CCC1CCC(C)C2CC(C)CC12 | c1cc2c(s1)CCOC2 | 194.259 | 53.1858 | 1.0346 | 4 | 2 | 23 | 61.27 |
CC(CNC(=S)NN)C1(CC1)C=C | C=CC1(C(C)CNC(=S)NN)CC1 | false | CCC(C)CCC(C)C1(CC)CC1 | C1CC1 | 199.323 | 58.9518 | 0.9265 | 2 | 3 | 30 | 50.08 |
OC1CCN2CC(C2)C2=NC=C1S2 | OC1CCN2CC(C2)c2ncc1s2 | false | CC1CCC2CC(C2)C2CCC1C2 | c1nc2sc1CCCN1CC2C1 | 196.275 | 50.8718 | 0.9794 | 4 | 1 | 25 | 36.36 |
NCC#CC1=CC(=O)N2SN=CN12 | NCC#Cc1cc(=O)n2sncn12 | false | CCCCC1CC(C)C2CCCC12 | O=c1ccn2cnsn12 | 194.219 | 48.7204 | -0.8343 | 6 | 1 | 19 | 64.8 |
CNC(=S)NCC(C)CC=CC=C | C=CC=CCC(C)CNC(=S)NC | false | CCCCCC(C)CCC(C)CC | 198.335 | 62.7784 | 1.8487 | 1 | 2 | 31 | 24.06 | |
CC1CC2(C)CC(=C)S(=O)(=O)C2O1 | C=C1CC2(C)CC(C)OC2S1(=O)=O | false | CC1CC2C(C)(C1)CC(C)C2(C)C | C=C1CC2CCOC2S1(=O)=O | 202.275 | 49.7358 | 1.4598 | 3 | 0 | 27 | 43.37 |
OC12C3CC1OCC(NC3)S2(=O)=O | O=S1(=O)C2COC3CC(CN2)C31O | false | CC1(C)C2CCC3CC(CC2)C31C | O=S1(=O)C2COC3CC(CN2)C31 | 205.235 | 43.5073 | -1.5622 | 5 | 2 | 24 | 75.63 |
CC(=C)CC1(NC2=CSC=C12)C#C | C#CC1(CC(=C)C)Nc2cscc21 | false | CCC1(CC(C)C)CC2CCCC21 | c1scc2c1CN2 | 189.283 | 57.8837 | 2.9683 | 2 | 1 | 24 | 12.03 |
CN1OC(CC=O)=NC=CS1(=O)=O | CN1OC(CC=O)=NC=CS1(=O)=O | true | CCCC1CCCC(C)(C)C(C)C1 | O=S1(=O)C=CN=CON1 | 204.207 | 45.0238 | -0.3481 | 5 | 0 | 21 | 76.04 |
OC1C2NC(=S)NC(=O)C=COC12 | O=C1C=COC2C(O)C2NC(=S)N1 | false | CC1CCCC2C(C)C2CC(C)C1 | O=C1C=COC2CC2NC(=S)N1 | 200.219 | 47.6842 | -1.3673 | 4 | 3 | 21 | 70.59 |
CCC1OC2CS(=O)(=O)N(O)C12C | CCC1OC2CS(=O)(=O)N(O)C12C | true | CCC1CC2CC(C)(C)C(C)C12C | O=S1(=O)CC2OCC2N1 | 207.251 | 44.7693 | -0.0429 | 4 | 1 | 26 | 66.84 |
ON=C1SNC=C1C12OC1CC=C2 | ON=c1s[nH]cc1C12C=CCC1O2 | false | CCC1CCCC1C12CCCC1C2 | N=c1s[nH]cc1C12C=CCC1O2 | 196.231 | 46.3272 | 0.9201 | 4 | 2 | 21 | 60.91 |
CCC1OS(=O)(=O)N(O)CCC1=C | C=C1CCN(O)S(=O)(=O)OC1CC | false | CCC1CC(C)(C)C(C)CCC1C | C=C1CCNS(=O)(=O)OC1 | 207.251 | 46.3333 | 0.6775 | 4 | 1 | 26 | 66.84 |
CC1C2CN2CC2=CSN=C2C1=O | CC1C(=O)c2nscc2CN2CC12 | false | CC1C(C)C2CC2CC2CCCC21 | O=C1CC2CN2Cc2csnc21 | 194.259 | 49.8065 | 1.1597 | 4 | 0 | 23 | 32.97 |
CC1=CC2C3CC1(OC23)S(O)(=O)=O | CC1=CC2C3CC1(S(=O)(=O)O)OC23 | false | CC1CC2C3CC1(C(C)(C)C)CC23 | C1=CC2C3CC1OC23 | 202.231 | 44.5066 | 0.5653 | 3 | 1 | 23 | 63.6 |
CC(=C)C12CCONS(=O)(=O)C1N2 | C=C(C)C12CCONS(=O)(=O)C1N2 | false | CC(C)C12CCCCC(C)(C)C1C2 | O=S1(=O)NOCCC2NC21 | 204.251 | 47.0932 | -0.5147 | 4 | 2 | 25 | 77.34 |
ClC1=COC(COCC#C)=NC1=O | C#CCOCc1nc(=O)c(Cl)co1 | false | CCCCCC1CCC(C)C(C)C1 | O=c1ccocn1 | 199.593 | 46.272 | 0.838 | 4 | 0 | 19 | 52.33 |
CCN1CC2(CO)OC2S(=O)(=O)N1 | CCN1CC2(CO)OC2S(=O)(=O)N1 | true | CCC1CC(C)(C)C2CC2(CC)C1 | O=S1(=O)NNCC2OC21 | 208.239 | 43.9923 | -1.7563 | 5 | 2 | 25 | 82.17 |
O=CC1=C2NCC2=C(S1)C=CC#C | C#CC=Cc1sc(C=O)c2c1CN2 | false | CCCCC1CC(CC)C2CCC12 | c1scc2c1CN2 | 189.239 | 54.9002 | 2.1325 | 3 | 1 | 20 | 29.1 |
C=C1NC(=S)N2C(C12)C(=O)CC#N | C=C1NC(=S)N2C1C2C(=O)CC#N | false | CCCC(C)C1C2C(C)CC(C)C12 | C=C1NC(=S)N2CC12 | 193.231 | 49.5257 | -0.07622 | 3 | 1 | 20 | 55.9 |
CCC(=C)S(=O)(=O)C1=CNCC=C1 | C=C(CC)S(=O)(=O)C1=CNCC=C1 | false | CCC(C)C(C)(C)C1CCCCC1 | C1=CCNC=C1 | 199.275 | 53.5765 | 1.3257 | 3 | 1 | 26 | 46.17 |
CC(=C)C=C1C2CN2C2=C1N=NS2 | C=C(C)C=C1c2nnsc2N2CC12 | false | CC(C)CC1C2CCCC2C2CC12 | C=C1c2nnsc2N2CC12 | 191.259 | 53.834 | 1.6998 | 4 | 0 | 22 | 28.79 |
CCCS(=O)(=O)NC(=CC)C#CC | CC#CC(=CC)NS(=O)(=O)CCC | false | CCCC(CC)CC(C)(C)CCC | 201.291 | 54.4205 | 1.2429 | 2 | 1 | 28 | 46.17 | |
CC(C)CCC1=NN2SC=NC2=C1 | CC(C)CCc1cc2ncsn2n1 | false | CC(C)CCC1CC2CCCC2C1 | c1cc2ncsn2n1 | 195.291 | 54.023 | 2.3794 | 4 | 0 | 26 | 30.19 |
CC1=C2OC3=C(C=NS3)C2(C)OC1 | CC1=C2Oc3sncc3C2(C)OC1 | false | CC1CCC2(C)C1CC1CCCC12 | C1=C2Oc3sncc3C2OC1 | 195.243 | 48.746 | 2.0549 | 4 | 0 | 22 | 31.35 |
OCC1=NNC2C1NC1=C2SC=C1 | OCC1=NNC2c3sccc3NC12 | false | CCC1CCC2C3CCCC3CC12 | C1=NNC2c3sccc3NC12 | 195.247 | 52.1272 | 0.5348 | 5 | 3 | 22 | 56.65 |
CCC1C(N1C)C1=NC(N)=C(N)S1 | CCC1C(c2nc(N)c(N)s2)N1C | false | CCC1C(C)C1C1CC(C)C(C)C1 | c1csc(C2CN2)n1 | 198.295 | 55.5218 | 1.0726 | 5 | 2 | 27 | 67.94 |
CNS(=O)(=O)C1(C(C)C1N)C1CN1 | CNS(=O)(=O)C1(C2CN2)C(C)C1N | false | CCC(C)(C)C1(C2CC2)C(C)C1C | C1CC1C1CN1 | 205.283 | 49.6406 | -1.7768 | 4 | 3 | 28 | 94.13 |
CC1(C)NC(C1(C)C)S(=O)(=O)C#C | C#CS(=O)(=O)C1NC(C)(C)C1(C)C | false | CCC(C)(C)C1CC(C)(C)C1(C)C | C1CNC1 | 201.291 | 52.5365 | 0.726 | 3 | 1 | 28 | 46.17 |
CC#CC(C)C(C)(C)CS(N)(=O)=O | CC#CC(C)C(C)(C)CS(N)(=O)=O | true | CCCC(C)C(C)(C)CC(C)(C)C | 203.307 | 54.3692 | 0.9605 | 2 | 1 | 30 | 60.16 | |
NC1=CSN=C1C(CO)C(=O)C#N | N#CC(=O)C(CO)c1nscc1N | false | CCC(C)C(CC)C1CCCC1C | c1cnsc1 | 197.219 | 46.9732 | -0.10612 | 6 | 2 | 20 | 100 |
CC12C3CCC(C)(N13)C(=O)S2(=O)=O | CC12CCC3N1C3(C)S(=O)(=O)C2=O | false | CC1C2(C)CCC3C2C3(C)C1(C)C | O=C1C2CCC3C(N23)S1(=O)=O | 201.247 | 45.5978 | -0.1057 | 4 | 0 | 24 | 54.22 |
CCC1=CS(=O)(=O)NC(=C)N=CN1 | C=C1N=CNC(CC)=CS(=O)(=O)N1 | false | CCC1CCCC(C)CC(C)(C)C1 | C=C1N=CNC=CS(=O)(=O)N1 | 201.251 | 51.1972 | 0.2599 | 4 | 2 | 24 | 70.56 |
CC(C)(C=O)N=C1SC=C(O)N1O | CC(C)(C=O)N=c1scc(O)n1O | false | CCC(C)(C)CC1CCC(C)C1C | N=c1[nH]ccs1 | 202.235 | 46.8643 | 0.3707 | 6 | 2 | 23 | 74.82 |
CN(C)C=NNCS(=O)(=O)C=CN | CN(C)C=NNCS(=O)(=O)C=CN | true | CCCC(C)(C)CCCCC(C)C | 206.271 | 52.4289 | -1.1169 | 5 | 2 | 27 | 87.79 | |
CC#CC1(N)CCC(C1)NC(N)=S | CC#CC1(N)CCC(NC(N)=S)C1 | false | CCCC1(C)CCC(CC(C)C)C1 | C1CCCC1 | 197.307 | 57.9285 | 0.0929 | 2 | 3 | 28 | 64.07 |
CC1=C2C3OC(C4CC4O3)C2=CS1 | Cc1scc2c1C1OC3CC3C2O1 | false | CC1CCC2C3CC(CC4CC43)C12 | c1scc2c1C1OC3CC3C2O1 | 194.255 | 48.603 | 2.54512 | 3 | 0 | 23 | 18.46 |
CC12C3C1S(=O)(=O)CC31CCC2C1 | CC12C3CCC4(C3)CS(=O)(=O)C1C42 | false | CC1(C)CC23CCC(C2)C2(C)C1C32 | O=S1(=O)CC23CCC(C2)C2C3C21 | 198.287 | 48.9458 | 1.2196 | 2 | 0 | 27 | 34.14 |
CNC1=NC(CN)=C(S1)C(N)C=C | C=CC(N)c1sc(NC)nc1CN | false | CCC1CC(CC)C(C(C)CC)C1 | c1cscn1 | 198.295 | 56.6775 | 0.8293 | 5 | 3 | 27 | 76.96 |
CNC1CC(CC#C)S(=O)(=O)C1=C | C#CCC1CC(NC)C(=C)S1(=O)=O | false | CCCC1CC(CC)C(C)C1(C)C | C=C1CCCS1(=O)=O | 199.275 | 52.7625 | 0.2985 | 3 | 1 | 26 | 46.17 |
CC1N(C=C)C=NC2=C1NC(=O)S2 | C=CN1C=Nc2sc(=O)[nH]c2C1C | false | CCC1CCC2CC(C)CC2C1C | O=c1[nH]c2c(s1)N=CNC2 | 195.247 | 53.5427 | 1.6163 | 4 | 1 | 22 | 48.46 |
CCNS(=O)(=O)N(C(C)C)C(C)C | CCNS(=O)(=O)N(C(C)C)C(C)C | true | CCCC(C)(C)C(C(C)C)C(C)C | 208.327 | 54.7075 | 0.9595 | 2 | 1 | 33 | 49.41 | |
CCC1N2CC1(C)C1=C2SC(=O)O1 | CCC1N2CC1(C)c1oc(=O)sc12 | false | CCC1C2CC1(C)C1CC(C)CC21 | O=c1oc2c(s1)N1CC2C1 | 197.259 | 51.632 | 1.5712 | 4 | 0 | 24 | 33.45 |
CC12CCC3C(C13)C1=C(N2)C=CS1 | CC12CCC3C(c4sccc4N1)C32 | false | CC12CCC3C(C4CCCC4C1)C32 | c1cc2c(s1)C1C3CCC(N2)C31 | 191.299 | 55.3017 | 3.0557 | 2 | 1 | 26 | 12.03 |
CC=NN=COCC1=C(N)N=CS1 | CC=NN=COCc1scnc1N | false | CCCCCCCC1CCCC1C | c1cscn1 | 198.251 | 53.9734 | 1.2759 | 6 | 1 | 23 | 72.86 |
O=S1(=O)CC2NC22CNC3CC3C12 | O=S1(=O)CC2NC23CNC2CC2C31 | false | CC1(C)CC2CC23CCC2CC2C13 | O=S1(=O)CC2NC23CNC2CC2C31 | 200.263 | 47.1272 | -1.5143 | 4 | 2 | 25 | 68.11 |
CNC(=S)NC1=NC2COC2C1=C | C=C1C(NC(=S)NC)=NC2COC12 | false | CCC(C)CC1CC2CCC2C1C | C=C1C=NC2COC12 | 197.263 | 54.8964 | -0.184 | 3 | 2 | 24 | 45.65 |
NC1CC(=C)C(=C)N2SC(=N)N=C12 | C=C1CC(N)c2nc(=N)sn2C1=C | false | CC1CC2C(C)CC(C)C(C)C2C1 | C=C1CCc2nc(=N)sn2C1=C | 194.263 | 51.9741 | 0.85447 | 5 | 2 | 23 | 67.69 |
C=C1OCCNC(=S)N2CCC1=C2 | C=C1OCCNC(=S)N2C=C1CC2 | false | CC1CCCCC(C)C2CCC1C2 | C=C1OCCNC(=S)N2C=C1CC2 | 196.275 | 55.0987 | 0.9944 | 2 | 1 | 25 | 24.5 |
S=C1NCC(NC2=COCC2)=NN1 | S=C1NCC(NC2=COCC2)=NN1 | true | CC1CCC(CC2CCCC2)CC1 | S=C1NCC(NC2=COCC2)=NN1 | 198.251 | 52.9591 | -0.3711 | 4 | 3 | 23 | 57.68 |
N=C1OC(C2CN2)C2CS(=O)(=O)N12 | N=C1OC(C2CN2)C2CS(=O)(=O)N12 | true | CC1CC(C2CC2)C2CC(C)(C)C12 | N=C1OC(C2CN2)C2CS(=O)(=O)N12 | 203.223 | 43.8042 | -1.69423 | 5 | 2 | 22 | 92.4 |
CCCONC1=NSC2=C1OCC2 | CCCONc1nsc2c1OCC2 | false | CCCCCC1CCC2CCCC12 | c1nsc2c1OCC2 | 200.263 | 51.1787 | 1.8315 | 5 | 1 | 25 | 43.38 |
O=S1(=O)NCC2(CC=CC#C)NC12 | C#CC=CCC12CNS(=O)(=O)C1N2 | false | CCCCCC12CCC(C)(C)C1C2 | O=S1(=O)NCC2NC21 | 198.247 | 49.1672 | -0.833 | 3 | 2 | 23 | 68.11 |
OC1COCCNC2=C(Cl)C=C1O2 | OC1COCCNc2oc1cc2Cl | false | CC1CC2CC1CCCCCC2C | c1cc2oc1CCOCCN2 | 203.625 | 47.9865 | 1.4085 | 4 | 2 | 23 | 54.63 |
NC1CCC(C=C)=CN(C1)C(N)=S | C=CC1=CN(C(N)=S)CC(N)CC1 | false | CCC1CCC(C)CC(C(C)C)C1 | C1=CNCCCC1 | 197.307 | 58.9808 | 0.723 | 2 | 2 | 28 | 55.28 |
[O-][N+](=O)C1=CSN=C1C=CCC=O | O=CCC=Cc1nscc1[N+](=O)[O-] | false | CCCCCC1CCCC1C(C)C | c1cnsc1 | 198.203 | 48.4834 | 1.6535 | 5 | 0 | 19 | 73.1 |
CC(O)(CC1=CC(N)=NS1)C(N)=N | CC(O)(Cc1cc(N)ns1)C(=N)N | false | CC1CCC(CC(C)(C)C(C)C)C1 | c1cnsc1 | 200.267 | 52.7683 | -0.04523 | 5 | 4 | 25 | 109.01 |
O=CN1NC2(CC1S(=O)(=O)C2)C#C | C#CC12CC(N(C=O)N1)S(=O)(=O)C2 | false | CCC1CC2(CC)CC1C(C)(C)C2 | O=S1(=O)CC2CC1NN2 | 200.219 | 44.7945 | -1.5204 | 4 | 1 | 21 | 66.48 |
OC(C#N)C1C2C3OC3C1S2(=O)=O | N#CC(O)C1C2C3OC3C1S2(=O)=O | false | CCC(C)C1C2C3CC3C1C2(C)C | O=S1(=O)C2CC1C1OC12 | 201.203 | 40.2666 | -1.56632 | 5 | 1 | 20 | 90.69 |
CC(C)(CCO)N1SC(=O)C(Cl)=C1 | CC(C)(CCO)n1cc(Cl)c(=O)s1 | false | CCCC(C)(C)C1CC(C)C(C)C1 | O=c1cc[nH]s1 | 221.709 | 54.6138 | 1.6807 | 4 | 1 | 25 | 42.23 |
CCC1=C(SN=C1)C1=CCC=C1C | CCc1cnsc1C1=CCC=C1C | false | CCC1CCCC1C1CCCC1C | C1=CC(c2ccns2)=CC1 | 191.299 | 57.843 | 3.4389 | 2 | 0 | 26 | 12.89 |
CCOC1OCC(NN=C)S1(=O)=O | C=NNC1COC(OCC)S1(=O)=O | false | CCCC1CCC(CCC)C1(C)C | O=S1(=O)CCOC1 | 208.239 | 46.7585 | -0.7172 | 6 | 1 | 25 | 76.99 |
CC(OC=C)C1=C(CO)C(=O)NS1 | C=COC(C)c1s[nH]c(=O)c1CO | false | CCCC(C)C1CCC(C)C1CC | O=c1ccs[nH]1 | 201.247 | 50.5595 | 1.1498 | 4 | 2 | 24 | 62.32 |
CC#CC(=O)C1=NC(=NS1)C(C)O | CC#CC(=O)c1nc(C(C)O)ns1 | false | CCCC(C)C1CCC(C(C)C)C1 | c1ncsn1 | 196.231 | 48.3233 | 0.7974 | 5 | 1 | 21 | 63.08 |
CNC(C)CC1(O)CN(O)S1(=O)=O | CNC(C)CC1(O)CN(O)S1(=O)=O | true | CCC(C)CC1(C)CC(C)C1(C)C | O=S1(=O)CCN1 | 210.255 | 45.5008 | -1.2924 | 5 | 3 | 27 | 89.87 |
CC1CC(O)C2=NSN=C2CC1O | CC1CC(O)c2nsnc2CC1O | false | CC1CC(C)C2CCCC2CC1C | C1CCc2nsnc2CC1 | 200.263 | 48.3606 | 0.5147 | 5 | 2 | 25 | 66.24 |
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