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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ClC1=C2N(NC3=C2SC(=O)N3)C=C1 | O=c1[nH]c2[nH]n3ccc(Cl)c3c2s1 | false | CC1CC2CC3CCC(C)C3C2C1 | O=c1[nH]c2[nH]n3cccc3c2s1 | 213.649 | 52.7614 | 1.8238 | 3 | 2 | 17 | 53.06 |
CC(=O)C(=O)C#CC1=CNC(=O)S1 | CC(=O)C(=O)C#Cc1c[nH]c(=O)s1 | false | CC1CCC(CCC(C)C(C)C)C1 | O=c1[nH]ccs1 | 195.199 | 47.5057 | -0.054 | 4 | 1 | 18 | 67 |
C=C1CNCCCC1C1=NSN=N1 | C=C1CNCCCC1c1nnsn1 | false | CC1CCCCCC1C1CCCC1 | C=C1CNCCCC1c1nnsn1 | 196.279 | 51.6887 | 0.9563 | 5 | 1 | 25 | 50.7 |
CNN=C1SC2=C(OCC(=C)C2)S1 | C=C1COc2sc(=NNC)sc2C1 | false | CCCC1CC2CCC(C)CC2C1 | C=C1COc2sc(=N)sc2C1 | 214.315 | 55.1577 | 1.3358 | 5 | 1 | 23 | 33.62 |
CNN(C1CON=C1C)C(=S)NC | CNC(=S)N(NC)C1CON=C1C | false | CCC(C)C(CC)C1CCCC1C | C1=NOCC1 | 202.283 | 55.4054 | -0.2982 | 4 | 2 | 27 | 48.89 |
CN(C)C(=S)NCCC(CO)C#N | CN(C)C(=S)NCCC(C#N)CO | false | CCC(CC)CCCC(C)C(C)C | 201.295 | 55.0935 | -0.05532 | 3 | 2 | 28 | 59.29 | |
COCCCS(=O)(=O)C1OCC1C | COCCCS(=O)(=O)C1OCC1C | true | CCCCCC(C)(C)C1CCC1C | C1COC1 | 208.279 | 49.1838 | 0.4301 | 4 | 0 | 29 | 52.6 |
CC1=CC2CC3=C(SC=C3)C1(C)N2 | CC1=CC2Cc3ccsc3C1(C)N2 | false | CC1CC2CC3CCCC3C1(C)C2 | C1=CC2NC1Cc1ccsc12 | 191.299 | 56.0557 | 2.4375 | 2 | 1 | 26 | 12.03 |
C=CC(=C)C1C2OC=CC1S2(=O)=O | C=CC(=C)C1C2C=COC1S2(=O)=O | false | CCC(C)C1C2CCCC1C2(C)C | O=S1(=O)C2C=COC1C2 | 198.243 | 49.5478 | 1.0118 | 3 | 0 | 23 | 43.37 |
OC1=C2N(OC1)C(=N)C=CS2(=O)=O | N=C1C=CS(=O)(=O)C2=C(O)CON12 | false | CC1CCC(C)(C)C2C(C)CCC12 | N=C1C=CS(=O)(=O)C2=CCON12 | 202.191 | 43.2323 | -0.11993 | 5 | 2 | 19 | 90.69 |
NC1C2CC3OCC2(NC(N)=S)C13 | NC(=S)NC12COC3CC1C(N)C32 | false | CC(C)CC12CCC3CC1C(C)C32 | C1C2CC3C1OCC23 | 199.279 | 51.9645 | -1.0658 | 3 | 3 | 26 | 73.3 |
C=C1C(ON=CC2=C1SC=N2)C=O | C=C1c2scnc2C=NOC1C=O | false | CCC1CCCC2CCCC2C1C | C=C1CON=Cc2ncsc21 | 194.215 | 49.679 | 1.0879 | 5 | 0 | 19 | 51.55 |
CC1=C(C(=O)SN1)C1=CN=C(N)O1 | Cc1[nH]sc(=O)c1-c1cnc(N)o1 | false | CC1CCC(C2C(C)CCC2C)C1 | O=c1s[nH]cc1-c1cnco1 | 197.219 | 49.5861 | 0.98202 | 5 | 2 | 20 | 84.91 |
CC(N)C(O)C1(C)NC2=CSC=C12 | CC(N)C(O)C1(C)Nc2cscc21 | false | CC(C)C(C)C1(C)CC2CCCC21 | c1scc2c1CN2 | 198.291 | 54.9499 | 1.0969 | 4 | 3 | 27 | 58.28 |
ON=CC1=CC=C(O1)C1=NSC=N1 | ON=Cc1ccc(-c2ncsn2)o1 | false | CCCC1CCC(C2CCCC2)C1 | c1coc(-c2ncsn2)c1 | 195.203 | 46.9915 | 1.6062 | 6 | 1 | 18 | 71.51 |
CC1=C(SC2=C1N=C(O2)C#C)C=C | C#Cc1nc2c(C)c(C=C)sc2o1 | false | CCC1CC2CC(CC)C(C)C2C1 | c1nc2ccsc2o1 | 189.239 | 54.649 | 2.82202 | 3 | 0 | 20 | 26.03 |
CC1OC(CN(O)C(N)=S)C2CC12 | CC1OC(CN(O)C(N)=S)C2CC12 | true | CC(C)C(C)CC1CC(C)C2CC12 | C1OCC2CC12 | 202.279 | 51.2099 | 0.3446 | 3 | 2 | 27 | 58.72 |
CCC(CO)=C(C=NO)S(C)(=O)=O | CCC(CO)=C(C=NO)S(C)(=O)=O | true | CCCC(C(CC)CC)C(C)(C)C | 207.251 | 49.5251 | 0.1474 | 5 | 2 | 26 | 86.96 | |
ONC1=NC(C#N)C2=CC(Cl)=CN12 | N#CC1N=C(NO)n2cc(Cl)cc21 | false | CCC1CC(CC)C2CC(C)CC12 | C1=NCc2cccn21 | 196.597 | 45.5512 | 0.90268 | 5 | 2 | 18 | 73.34 |
CC1(O)CS(=O)(=O)NC=C1N=CN | CC1(O)CS(=O)(=O)NC=C1N=CN | true | CCCC1CCC(C)(C)CC1(C)C | O=S1(=O)CCC=CN1 | 205.239 | 48.3087 | -1.5012 | 4 | 3 | 24 | 104.78 |
COC1=C(C(O)CC1)C1=CN=CS1 | COC1=C(c2cncs2)C(O)CC1 | false | CCC1CCC(C)C1C1CCCC1 | C1=C(c2cncs2)CCC1 | 197.259 | 51.2838 | 1.6553 | 4 | 1 | 24 | 42.35 |
ClC1=CN(C=C1C#N)N=CCC#C | C#CCC=Nn1cc(Cl)c(C#N)c1 | false | CCCCCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 191.621 | 51.497 | 1.87038 | 3 | 0 | 19 | 41.08 |
CC1OC=CS(=O)(=O)C(NC=O)=C1 | CC1C=C(NC=O)S(=O)(=O)C=CO1 | false | CCCC1CC(C)CCCC1(C)C | O=S1(=O)C=CCOC=C1 | 203.219 | 45.8895 | -0.1215 | 4 | 1 | 22 | 72.47 |
CN1C2CNC2C(CNC1=S)C=C | C=CC1CNC(=S)N(C)C2CNC12 | false | CCC1CCC(C)C(C)C2CCC12 | S=C1NCCC2NCC2N1 | 197.307 | 57.6294 | -0.0511 | 2 | 2 | 28 | 27.3 |
CN1CCC2ONS(=O)(=O)C1C=C2 | CN1CCC2C=CC1S(=O)(=O)NO2 | false | CC1CCC2CCC1C(C)(C)CC2 | O=S1(=O)NOC2C=CC1NCC2 | 204.251 | 47.1035 | -0.5626 | 4 | 1 | 25 | 58.64 |
CCN1N=C(CN(O)C1=S)C(C)=O | CCN1N=C(C(C)=O)CN(O)C1=S | false | CCC1CC(C(C)C)CC(C)C1C | S=C1NCC=NN1 | 201.251 | 51.5865 | 0.243 | 4 | 1 | 24 | 56.14 |
CC1CCC1OC1=NNC(=S)NO1 | CC1CCC1OC1=NNC(=S)NO1 | true | CC1CCC(CC2CCC2C)CC1 | S=C1NN=C(OC2CCC2)ON1 | 201.251 | 50.6604 | 0.4818 | 4 | 2 | 24 | 54.88 |
CCC1N=CNOCC(=C)S1(=O)=O | C=C1CONC=NC(CC)S1(=O)=O | false | CCC1CCCCCC(C)C1(C)C | C=C1CONC=NCS1(=O)=O | 204.251 | 49.7185 | 0.2141 | 5 | 1 | 25 | 67.76 |
OC1(C2CC1OC=CC2)S(O)(=O)=O | O=S(=O)(O)C1(O)C2CC=COC1C2 | false | CC(C)(C)C1(C)C2CCCCC1C2 | C1=COC2CC(C1)C2 | 206.219 | 43.2354 | -0.1147 | 4 | 2 | 23 | 83.83 |
NCC=C(OC=C)C1=CSC=C1N | C=COC(=CCN)c1cscc1N | false | CCCC(CCC)C1CCCC1C | c1ccsc1 | 196.275 | 57.0448 | 1.79 | 4 | 2 | 25 | 61.27 |
NC(=O)NCC1=C(C=O)C(Cl)=CS1 | NC(=O)NCc1scc(Cl)c1C=O | false | CCC1C(C)CCC1CCC(C)C | c1ccsc1 | 218.665 | 51.1396 | 1.3823 | 3 | 2 | 20 | 72.19 |
OC=CC1=CC(=CN1)C1=CC=NS1 | OC=Cc1cc(-c2ccns2)c[nH]1 | false | CCCC1CCC(C2CCCC2)C1 | c1cc(-c2cc[nH]c2)sn1 | 192.243 | 53.5635 | 2.6669 | 3 | 2 | 21 | 48.91 |
CC1CCN1CC(=O)C1=NSN=C1 | CC1CCN1CC(=O)c1cnsn1 | false | CC(CC1CCC1C)C1CCCC1 | O=C(CN1CCC1)c1cnsn1 | 197.263 | 49.8915 | 0.815 | 5 | 0 | 24 | 46.09 |
NC(=S)N1OCC23CC=CCC2C13 | NC(=S)N1OCC23CC=CCC2C13 | true | CC(C)C1CCC23CCCCC2C13 | C1=CCC23CONC2C3C1 | 196.275 | 52.6614 | 0.812 | 2 | 1 | 25 | 38.49 |
CC1CC(C)C11CNS(=O)(=O)NN1 | CC1CC(C)C12CNS(=O)(=O)NN2 | false | CC1CC(C)C12CCC(C)(C)CC2 | O=S1(=O)NCC2(CCC2)NN1 | 205.283 | 48.8699 | -0.6567 | 3 | 3 | 28 | 70.23 |
CC1=CN=C(S1)C1COCC2NC12 | Cc1cnc(C2COCC3NC32)s1 | false | CC1CCC(C2CCCC3CC32)C1 | c1csc(C2COCC3NC32)n1 | 196.275 | 51.1227 | 0.90572 | 4 | 1 | 25 | 44.06 |
NC1=CC(=CS1)N1SC(=O)C=C1N | Nc1cc(-n2sc(=O)cc2N)cs1 | false | CC1CCC(C2CC(C)CC2C)C1 | O=c1ccn(-c2ccsc2)s1 | 213.287 | 56.6178 | 1.1249 | 6 | 2 | 20 | 74.04 |
CN(C)C=NCC1OC2=NSC=C12 | CN(C)C=NCC1Oc2nscc21 | false | CC(C)CCCC1CC2CCCC12 | c1snc2c1CO2 | 197.263 | 52.529 | 1.1665 | 4 | 0 | 24 | 37.72 |
NNC(=S)N1N=C(CC1=C)C1CO1 | C=C1CC(C2CO2)=NN1C(=S)NN | false | CCC(C)C1CC(C2CC2)CC1C | C=C1CC(C2CO2)=NN1 | 198.251 | 52.6921 | -0.2912 | 4 | 2 | 23 | 66.18 |
O=CCOCC1=CNC2=C1SC=N2 | O=CCOCc1c[nH]c2ncsc12 | false | CCCCCC1CCC2CCCC12 | c1cc2scnc2[nH]1 | 196.231 | 49.6907 | 1.3399 | 4 | 1 | 21 | 54.98 |
CC(CN)N1NC2CC2(N)S1(=O)=O | CC(CN)N1NC2CC2(N)S1(=O)=O | true | CCC(C)C1CC2CC2(C)C1(C)C | O=S1(=O)NNC2CC21 | 206.271 | 47.7343 | -2.0891 | 5 | 3 | 27 | 101.45 |
CC1(O)CN=C(NC(N)=S)C1C#C | C#CC1C(NC(N)=S)=NCC1(C)O | false | CCC1C(CC(C)C)CCC1(C)C | C1=NCCC1 | 197.263 | 55.1699 | -0.7679 | 3 | 3 | 24 | 70.64 |
CC1NC2CC3=C(SC=C3)C(O)C12 | CC1NC2Cc3ccsc3C(O)C12 | false | CC1CC2CC3CCCC3C(C)C12 | c1cc2c(s1)CC1CNC1C2 | 195.287 | 52.8585 | 1.3141 | 3 | 2 | 26 | 32.26 |
C1CC2(CO1)COCC1=C2SN=N1 | C1CC2(CO1)COCc1nnsc12 | false | C1CC2CCCC3(CCCC3)C2C1 | C1CC2(CO1)COCc1nnsc12 | 198.247 | 46.679 | 0.7264 | 5 | 0 | 23 | 44.24 |
OC1C(O)C(=O)NCC2=NSC=C12 | O=C1NCc2nscc2C(O)C1O | false | CC1CCC2CCCC2C(C)C1C | O=C1CCc2csnc2CN1 | 200.219 | 44.9273 | -0.8328 | 5 | 3 | 21 | 82.45 |
O=S1(=O)CN2CC2C=COC=CO1 | O=S1(=O)CN2CC2C=COC=CO1 | true | CC1(C)CCCCCCC2CC2C1 | O=S1(=O)CN2CC2C=COC=CO1 | 203.219 | 44.7308 | -0.0104 | 5 | 0 | 22 | 55.61 |
CC1=CC2=C(OC1C=NO)SN=N2 | CC1=Cc2nnsc2OC1C=NO | false | CCCC1CC2CCCC2CC1C | C1=Cc2nnsc2OC1 | 197.219 | 48.2545 | 1.1624 | 6 | 1 | 20 | 67.6 |
CC1=NOCC1C1=CSC(CO)=C1 | CC1=NOCC1c1csc(CO)c1 | false | CCC1CCC(C2CCCC2C)C1 | C1=NOCC1c1ccsc1 | 197.259 | 52.0438 | 1.7301 | 4 | 1 | 24 | 41.82 |
CC(C)C1OS(=O)(=O)C1CN=CN | CC(C)C1OS(=O)(=O)C1CN=CN | true | CCCCC1C(C(C)C)CC1(C)C | O=S1(=O)CCO1 | 206.267 | 49.9652 | -0.2734 | 4 | 1 | 27 | 81.75 |
CNC(=S)NC(=S)N(O)CCC=C | C=CCCN(O)C(=S)NC(=S)NC | false | CCCCC(C)C(C)CC(C)CC | 219.335 | 60.6979 | 0.6325 | 3 | 3 | 26 | 47.53 | |
CN(C)N=C1CCC2=C1OC=C2Cl | CN(C)N=C1CCc2c(Cl)coc21 | false | CC(C)CC1CCC2C(C)CCC12 | N=C1CCc2ccoc21 | 198.653 | 52.263 | 2.1449 | 3 | 0 | 24 | 28.74 |
CC(N)C1(CN)C2CCNC(=S)N12 | CC(N)C1(CN)C2CCNC(=S)N21 | false | CCC1(C(C)C)C2CCCC(C)C21 | S=C1NCCC2CN12 | 200.311 | 56.2795 | -1.0065 | 3 | 3 | 29 | 67.08 |
NC1=C2NCCCCNN=C(S1)S2 | NC1=C2NCCCCNN=C(S1)S2 | true | CC1CC2CCCCCCCC1C2 | C1=C2NCCCCNN=C(S1)S2 | 216.335 | 59.0698 | 0.7957 | 6 | 3 | 25 | 62.44 |
OCCC1NC2=C(O)SC=C2C1=O | O=C1c2csc(O)c2NC1CCO | false | CCCC1CC2C(C)CCC2C1C | O=C1CNc2cscc21 | 199.231 | 49.4278 | 0.8129 | 5 | 3 | 22 | 69.56 |
CC(OS(=O)(=O)CO)C#CCCO | CC(C#CCCO)OS(=O)(=O)CO | false | CCCCCC(C)CC(C)(C)CC | 208.235 | 46.0314 | -0.9431 | 5 | 2 | 25 | 83.83 | |
OC1=CSC(=N)N1N=COC1CC1 | N=c1scc(O)n1N=COC1CC1 | false | CC1CCC(C)C1CCCC1CC1 | N=c1sccn1N=COC1CC1 | 199.235 | 47.8255 | 0.70507 | 6 | 2 | 22 | 70.6 |
CCCC1C(=C)S(=O)(=O)OC=C1C | C=C1C(CCC)C(C)=COS1(=O)=O | false | CCCC1C(C)CCC(C)(C)C1C | C=C1CC=COS1(=O)=O | 202.275 | 51.2998 | 2.1802 | 3 | 0 | 27 | 43.37 |
NC=NC1=CS(=O)(=O)NCC(O)C1 | NC=NC1=CS(=O)(=O)NCC(O)C1 | true | CCCC1CC(C)CCC(C)(C)C1 | O=S1(=O)C=CCCCN1 | 205.239 | 48.3087 | -1.5012 | 4 | 3 | 24 | 104.78 |
CC=C1N=C(N)C(O)S(=O)(=O)C1C | CC=C1N=C(N)C(O)S(=O)(=O)C1C | true | CCC1CC(C)C(C)C(C)(C)C1C | C=C1CS(=O)(=O)CC=N1 | 204.251 | 49.768 | -0.6173 | 5 | 2 | 25 | 92.75 |
CCON=C1SN2OC=CCC2=N1 | CCON=c1nc2n(s1)OC=CC2 | false | CCCCC1CC2CCCCC2C1 | N=c1nc2n(s1)OC=CC2 | 199.235 | 46.717 | 0.2952 | 6 | 0 | 22 | 48.64 |
NC(=S)N1C=C2CC=CC22OCC12 | NC(=S)N1C=C2CC=CC23OCC13 | false | CC(C)C1CC2CCCC23CCC13 | C1=CC23OCC2NC=C3C1 | 194.259 | 52.9354 | 0.527 | 2 | 1 | 23 | 38.49 |
CCC(=N)N(O)CC1=C(C)N=NS1 | CCC(=N)N(O)Cc1snnc1C | false | CCC(C)C(C)CC1CCCC1C | c1csnn1 | 200.267 | 49.9932 | 1.42499 | 5 | 2 | 25 | 73.1 |
NC1C2=NCCN2C2=C1SC(=O)N2 | NC1C2=NCCN2c2[nH]c(=O)sc21 | false | CC1CC2C(C)C3CCCC3C2C1 | O=c1[nH]c2c(s1)CC1=NCCN12 | 196.235 | 51.5161 | -0.3317 | 5 | 2 | 21 | 74.48 |
O=S1(=O)C2CC3C2S(=O)(=O)CNC13 | O=S1(=O)CNC2C3CC(C31)S2(=O)=O | false | CC1(C)CCC2C3CC(C31)C2(C)C | O=S1(=O)CNC2C3CC(C31)S2(=O)=O | 223.275 | 45.3133 | -1.5265 | 5 | 1 | 22 | 80.31 |
CC=NN=C1SNC=C1C(C)CO | CC=NN=c1s[nH]cc1C(C)CO | false | CCCCC1CCCC1C(C)CC | N=c1cc[nH]s1 | 199.279 | 53.8995 | 1.0784 | 4 | 2 | 26 | 60.74 |
CC1=C(CCO)C2=C(N1)C(N)=NS2 | Cc1[nH]c2c(N)nsc2c1CCO | false | CCCC1C(C)CC2C(C)CCC12 | c1cc2sncc2[nH]1 | 197.263 | 53.9099 | 1.04982 | 4 | 3 | 24 | 74.93 |
N=C1NOC(=O)NCC2=CC=C1S2 | N=C1NOC(=O)NCc2ccc1s2 | false | CC1CCC2CCC(C2)C(C)CC1 | N=C1NOC(=O)NCc2ccc1s2 | 197.219 | 47.6041 | 0.81787 | 4 | 3 | 20 | 74.21 |
CN(C)CC1CC(=C)S(=O)(=O)N1O | C=C1CC(CN(C)C)N(O)S1(=O)=O | false | CC(C)CC1CC(C)C(C)(C)C1C | C=C1CCNS1(=O)=O | 206.267 | 48.6443 | -0.145 | 4 | 1 | 27 | 60.85 |
CNC(CC1OC2=CSC=C12)C#N | CNC(C#N)CC1Oc2cscc21 | false | CCC(CC)CC1CC2CCCC21 | c1scc2c1CO2 | 194.259 | 50.7657 | 1.68328 | 4 | 1 | 23 | 45.05 |
CS(=O)(=O)NNC1CCCC2CC12 | CS(=O)(=O)NNC1CCCC2CC21 | false | CC(C)(C)CCC1CCCC2CC12 | C1CCC2CC2C1 | 204.295 | 50.3512 | 0.2288 | 3 | 2 | 29 | 58.2 |
NC1=CSC2=C1C=CC1=NC=CN21 | Nc1csc2c1ccc1nccn12 | false | CC1CCC2C1CCC1CCCC12 | c1cn2c(ccc3ccsc32)n1 | 189.243 | 54.9874 | 2.1312 | 4 | 1 | 20 | 43.32 |
NCC(=C)C1=CC2=C(S1)C(N)CO2 | C=C(CN)c1cc2c(s1)C(N)CO2 | false | CCC(C)C1CC2CCC(C)C2C1 | c1cc2c(s1)CCO2 | 196.275 | 54.8308 | 1.1122 | 4 | 2 | 25 | 61.27 |
NN1CC2=CCCC2(CO)S1(=O)=O | NN1CC2=CCCC2(CO)S1(=O)=O | true | CCC12CCCC1CC(C)C2(C)C | O=S1(=O)NCC2=CCCC21 | 204.251 | 46.947 | -1.0432 | 4 | 2 | 25 | 83.63 |
CN1CC2(C)NC2S(=O)(=O)C1C=O | CN1CC2(C)NC2S(=O)(=O)C1C=O | true | CCC1C(C)CC2(C)CC2C1(C)C | O=S1(=O)CNCC2NC21 | 204.251 | 46.7305 | -1.4404 | 5 | 1 | 25 | 76.39 |
CC1(CC1CC1OCS1(=O)=O)C=O | CC1(C=O)CC1CC1OCS1(=O)=O | false | CCC1(C)CC1CC1CCC1(C)C | O=S1(=O)COC1CC1CC1 | 204.247 | 45.5548 | 0.3302 | 4 | 0 | 25 | 60.44 |
NC1C2OCOC(=CC12)S(N)(=O)=O | NC1C2C=C(S(N)(=O)=O)OCOC12 | false | CC1C2CCCC(C(C)(C)C)CC12 | C1=CC2CC2OCO1 | 206.223 | 43.4806 | -1.5537 | 5 | 2 | 23 | 104.64 |
CNCC1=CC=C(S1)C(=O)C(N)=O | CNCc1ccc(C(=O)C(N)=O)s1 | false | CCCC1CCC(C(C)C(C)C)C1 | c1ccsc1 | 198.247 | 50.6076 | 0.1355 | 4 | 2 | 23 | 72.19 |
ON1C2CC2(OC=O)C2CN2C1=S | O=COC12CC1N(O)C(=S)N1CC12 | false | CCCC12CC1C(C)C(C)C1CC12 | S=C1NC2CC2C2CN12 | 200.219 | 45.0025 | -0.6556 | 4 | 1 | 21 | 52.78 |
CCOC1C(C)C1ONC(=S)NC | CCOC1C(C)C1ONC(=S)NC | true | CCCC1C(C)C1CCC(C)CC | C1CC1 | 204.295 | 54.2444 | 0.4353 | 3 | 2 | 29 | 42.52 |
CC(N=C1NSC=N1)C1(CN)CO1 | CC(N=c1ncs[nH]1)C1(CN)CO1 | false | CCC1(C(C)CC2CCCC2)CC1 | c1nc(=NCC2CO2)[nH]s1 | 200.267 | 49.2271 | -0.5119 | 5 | 2 | 25 | 79.59 |
NC1=NC(=C(C=C)C=C1Cl)[N+]([O-])=O | C=Cc1cc(Cl)c(N)nc1[N+](=O)[O-] | false | CCC1CC(C)C(C)CC1C(C)C | c1ccncc1 | 199.597 | 50.4048 | 1.8684 | 4 | 1 | 19 | 82.05 |
COC1=C(CO)C(N)=C2C=CSN12 | COc1c(CO)c(N)c2ccsn12 | false | CCC1C(C)C2CCCC2C1CC | c1cc2ccsn2c1 | 198.247 | 52.1612 | 1.0839 | 5 | 2 | 23 | 59.89 |
CCNC1=COC2=C1N=C(S2)C=O | CCNc1coc2sc(C=O)nc12 | false | CCCC1CCC2CC(CC)CC12 | c1cc2ncsc2o1 | 196.231 | 51.4372 | 2.1336 | 5 | 1 | 21 | 55.13 |
CS(=O)(=O)C12CC(=C)C(N1)S2(=O)=O | C=C1CC2(S(C)(=O)=O)NC1S2(=O)=O | false | CC1CC2(C(C)(C)C)CC1C2(C)C | C=C1CC2NC1S2(=O)=O | 223.275 | 47.1753 | -1.0112 | 5 | 1 | 22 | 80.31 |
ON=C1ONC(=S)N2CCC(=C)C12 | C=C1CCN2C(=S)NOC(=NO)C12 | false | CCC1CCC(C)C2CCC(C)C12 | C=C1CCN2C(=S)NOC(=N)C12 | 199.235 | 50.2912 | 0.2243 | 4 | 2 | 22 | 57.09 |
CC12CCC(CN1)C1=C2SC=C1N | CC12CCC(CN1)c1c(N)csc12 | false | CC1CCC2C1C1CCC2(C)CC1 | c1cc2c(s1)C1CCC2CN1 | 194.303 | 56.0611 | 2.0261 | 3 | 2 | 27 | 38.05 |
ONC1=NSC2=C1C(=O)C1OCC21 | O=C1c2c(NO)nsc2C2COC12 | false | CCC1CCC2C3CCC3C(C)C12 | O=C1c2cnsc2C2COC12 | 198.203 | 44.3347 | 0.6229 | 6 | 2 | 19 | 71.45 |
O=S1(=O)C2NCC2CNC11CCC1 | O=S1(=O)C2NCC2CNC12CCC2 | false | CC1(C)C2CCC2CCC12CCC2 | O=S1(=O)C2NCC2CNC12CCC2 | 202.279 | 48.7852 | -0.5699 | 4 | 2 | 27 | 58.2 |
CCNC(C)(CC#N)S(=O)(=O)OC | CCNC(C)(CC#N)S(=O)(=O)OC | true | CCCC(C)(CCC)C(C)(C)CC | 206.267 | 48.2405 | 0.20198 | 5 | 1 | 27 | 79.19 | |
O=CC1OC2(COCS2(=O)=O)C=C1 | O=CC1C=CC2(COCS2(=O)=O)O1 | false | CCC1CCC2(CCCC2(C)C)C1 | O=S1(=O)COCC12C=CCO2 | 204.203 | 42.5468 | -0.7609 | 5 | 0 | 21 | 69.67 |
NC1CCC(C1)C1=NC(=NS1)C#C | C#Cc1nsc(C2CCC(N)C2)n1 | false | CCC1CCC(C2CCC(C)C2)C1 | c1nsc(C2CCCC2)n1 | 193.275 | 52.4114 | 1.1142 | 4 | 1 | 24 | 51.8 |
NCCC1=C2CNC=NC2=C(O)S1 | NCCc1sc(O)c2c1CNC=N2 | false | CCCC1CC(C)C2CCCCC12 | C1=Nc2cscc2CN1 | 197.263 | 53.7339 | 0.7179 | 5 | 3 | 24 | 70.64 |
CC1C(O)C1(NC(=S)N(C)N)C=C | C=CC1(NC(=S)N(C)N)C(C)C1O | false | CCC1(CC(C)C(C)C)C(C)C1C | C1CC1 | 201.295 | 55.7829 | -0.3982 | 3 | 3 | 28 | 61.52 |
CC1CC1N=C1OC=C(Cl)C(C)=N1 | Cc1nc(=NC2CC2C)occ1Cl | false | CC1CCC(CC2CC2C)CC1C | c1cnc(=NC2CC2)oc1 | 198.653 | 49.382 | 1.94552 | 3 | 0 | 24 | 38.39 |
COCC1(C)C2OC(C1=O)S2(=O)=O | COCC1(C)C(=O)C2OC1S2(=O)=O | false | CCCC1(C)C(C)C2CC1C2(C)C | O=C1CC2OC1S2(=O)=O | 206.219 | 42.5708 | -0.681 | 5 | 0 | 23 | 69.67 |
CC12C=NNC1C1CCS(=O)(=O)C21 | CC12C=NNC1C1CCS(=O)(=O)C12 | false | CC1(C)CCC2C3CCCC3(C)C21 | O=S1(=O)CCC2C3NN=CC3C21 | 200.263 | 49.2045 | -0.2328 | 4 | 1 | 25 | 58.53 |
COC(C(=C)OC)C1=CSC(=O)N1 | C=C(OC)C(OC)c1csc(=O)[nH]1 | false | CCC(C)C(CC)C1CCC(C)C1 | O=c1[nH]ccs1 | 201.247 | 50.8387 | 1.284 | 4 | 1 | 24 | 51.32 |
CS(=O)(=O)OC1=CC=NC2=C1NC2 | CS(=O)(=O)Oc1ccnc2c1NC2 | false | CC(C)(C)CC1CCCC2CCC21 | c1cnc2c(c1)NC2 | 200.219 | 47.0355 | 0.3455 | 5 | 1 | 21 | 68.29 |
CC1=CC=C(NS(=O)(=O)C=C)C1=C | C=CS(=O)(=O)NC1=CC=C(C)C1=C | false | CCC(C)(C)CC1CCC(C)C1C | C=C1C=CC=C1 | 197.259 | 53.2325 | 1.4493 | 2 | 1 | 24 | 46.17 |
CC12OC3=C(N=NS3)C3CC1CC23 | CC12Oc3snnc3C3CC1CC32 | false | CC12CC3CCCC3C3CC1CC32 | C1C2CC3C1c1nnsc1OC23 | 194.259 | 47.897 | 1.8126 | 4 | 0 | 23 | 35.01 |
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