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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCNS(=O)(=O)C1=CC(C)C(O)C1 | CCNS(=O)(=O)C1=CC(C)C(O)C1 | true | CCCC(C)(C)C1CC(C)C(C)C1 | C1=CCCC1 | 205.279 | 50.4673 | 0.2103 | 3 | 2 | 28 | 66.4 |
COC1=NC2=C(O1)C1=C(N2)SC=N1 | COc1nc2[nH]c3scnc3c2o1 | false | CCC1CC2CC3CCCC3C2C1 | c1nc2[nH]c3scnc3c2o1 | 195.203 | 48.0897 | 1.7742 | 5 | 1 | 18 | 63.94 |
CC1=C(N)C2=C(S1)C1CC2(CN)O1 | Cc1sc2c(c1N)C1(CN)CC2O1 | false | CCC12CC(C1)C1CC(C)C(C)C12 | c1cc2c(s1)C1CC2O1 | 196.275 | 52.6438 | 1.26772 | 4 | 2 | 25 | 61.27 |
NS(=O)(=O)NCC(C=O)=CCC=C | C=CCC=C(C=O)CNS(N)(=O)=O | false | CCCCC(CC)CCC(C)(C)C | 204.251 | 50.0709 | -0.5191 | 3 | 2 | 25 | 89.26 | |
CON1C(=O)SC2=C1C(C)=NNC2 | COn1c2c(sc1=O)CNN=C2C | false | CCC1C(C)CC2CCCC(C)C21 | O=c1[nH]c2c(s1)CNN=C2 | 199.235 | 50.1337 | -0.2046 | 6 | 1 | 22 | 55.62 |
O=C1NN=CC11CC1C1=NSC=C1 | O=C1NN=CC12CC2c1ccsn1 | false | CC1CCCC12CC2C1CCCC1 | O=C1NN=CC12CC2c1ccsn1 | 193.231 | 48.5397 | 0.7324 | 4 | 1 | 20 | 54.35 |
OCC1=CS(=O)(=O)NC1C#CC=O | O=CC#CC1NS(=O)(=O)C=C1CO | false | CCCCC1CC(C)(C)CC1CC | O=S1(=O)C=CCN1 | 201.203 | 44.8523 | -1.6335 | 4 | 2 | 20 | 83.47 |
CC1(N=CNC=O)C2NC(=S)NC12 | CC1(N=CNC=O)C2NC(=S)NC21 | false | CCCCCC1(C)C2CC(C)CC21 | S=C1NC2CC2N1 | 198.251 | 52.5421 | -1.2521 | 3 | 3 | 23 | 65.52 |
CNC1C2C1S(=O)(=O)C1C=CCN21 | CNC1C2C1S(=O)(=O)C1C=CCN21 | true | CCC1C2C3CCCC3C(C)(C)C12 | O=S1(=O)C2CC2N2CC=CC21 | 200.263 | 48.9775 | -1.0485 | 4 | 1 | 25 | 49.41 |
CCON1C(=N)C2CCC2S1(=O)=O | CCON1C(=N)C2CCC2S1(=O)=O | true | CCCC1C(C)C2CCC2C1(C)C | N=C1NS(=O)(=O)C2CCC12 | 204.251 | 46.6235 | 0.33917 | 4 | 1 | 25 | 70.46 |
CC1C(N)=C(C#N)C2=C1C(=N)SN2 | CC1C(N)=C(C#N)c2[nH]sc(=N)c21 | false | CCC1C(C)C(C)C2C(C)CCC12 | N=c1s[nH]c2c1CC=C2 | 192.247 | 49.6598 | 0.86615 | 4 | 3 | 21 | 89.45 |
CC(CO)C(C=C)C1=CSC=C1C | C=CC(c1cscc1C)C(C)CO | false | CCC(C)C(CC)C1CCCC1C | c1ccsc1 | 196.315 | 58.2438 | 2.95452 | 2 | 1 | 29 | 20.23 |
CCC(NC1=CS(=O)(=O)C=C1)C#N | CCC(C#N)NC1=CS(=O)(=O)C=C1 | false | CCC(CC)CC1CCC(C)(C)C1 | O=S1(=O)C=CC=C1 | 198.247 | 48.9705 | 0.66168 | 4 | 1 | 23 | 69.96 |
CC1CC(O)C2=CSC=C2C1=CO | CC1CC(O)c2cscc2C1=CO | false | CCC1C(C)CC(C)C2CCCC12 | C=C1CCCc2cscc21 | 196.271 | 53.6656 | 2.7202 | 3 | 2 | 25 | 40.46 |
CNS(=O)(=O)CC1(C)C=COC=C1 | CNS(=O)(=O)CC1(C)C=COC=C1 | true | CCC(C)(C)CC1(C)CCCCC1 | C1=COC=CC1 | 203.263 | 50.3185 | 0.5995 | 3 | 1 | 26 | 55.4 |
CC12NC3C1C=NNCC2S3(=O)=O | CC12NC3C1C=NNCC2S3(=O)=O | true | CC1(C)C2CC3(C)C2CCCCC13 | O=S1(=O)C2CNN=CC3C2NC31 | 201.251 | 48.0212 | -1.3234 | 5 | 2 | 24 | 70.56 |
OCC(=C)C1C2CCOC2S1(=O)=O | C=C(CO)C1C2CCOC2S1(=O)=O | false | CCC(C)C1C2CCCC2C1(C)C | O=S1(=O)CC2CCOC21 | 204.247 | 46.7806 | -0.3055 | 4 | 1 | 25 | 63.6 |
CC1=CC2=C(OC1)SC(NC=O)=N2 | CC1=Cc2nc(NC=O)sc2OC1 | false | CCCC1CC2CCC(C)CC2C1 | C1=Cc2ncsc2OC1 | 196.231 | 50.9467 | 1.5071 | 4 | 1 | 21 | 51.22 |
CC#CC(=O)N1CCCN(O)C1=S | CC#CC(=O)N1CCCN(O)C1=S | true | CCCC(C)C1CCCC(C)C1C | S=C1NCCCN1 | 198.247 | 50.8705 | 0.2181 | 3 | 1 | 23 | 43.78 |
C=C1N=CNC1CS(=O)(=O)NC=N | C=C1N=CNC1CS(=O)(=O)NC=N | true | CCCC(C)(C)CC1CCCC1C | C=C1CNC=N1 | 202.239 | 50.2619 | -0.97333 | 5 | 3 | 23 | 94.41 |
CC12CC1NN(C(=C)O2)S(N)(=O)=O | C=C1OC2(C)CC2NN1S(N)(=O)=O | false | CC1CC2(C)CC2CC1C(C)(C)C | C=C1NNC2CC2O1 | 205.239 | 45.1169 | -0.9711 | 4 | 2 | 24 | 84.66 |
CN=CC1=CNNS(=O)(=O)CC1O | CN=CC1=CNNS(=O)(=O)CC1O | true | CCCC1CCCC(C)(C)CC1C | O=S1(=O)CCC=CNN1 | 205.239 | 48.564 | -1.6306 | 5 | 3 | 24 | 90.79 |
OCC1(CC=CC1)C1=CC(Cl)=CS1 | OCC1(c2cc(Cl)cs2)CC=CC1 | false | CCC1(C2CCC(C)C2)CCCC1 | C1=CCC(c2cccs2)C1 | 214.717 | 56.4668 | 2.9816 | 2 | 1 | 24 | 20.23 |
CC1=CC2CC1C1C(N)S(=O)(=O)N21 | CC1=CC2CC1C1C(N)S(=O)(=O)N21 | true | CC1CC2CC1C1C(C)C(C)(C)C21 | O=S1(=O)CC2C3C=CC(C3)N21 | 200.263 | 48.1742 | -0.3664 | 3 | 1 | 25 | 63.4 |
COC1C(=CC(C)C)C=CS1(=O)=O | COC1C(=CC(C)C)C=CS1(=O)=O | true | CCC1C(CC(C)C)CCC1(C)C | C=C1C=CS(=O)(=O)C1 | 202.275 | 51.7778 | 1.4834 | 3 | 0 | 27 | 43.37 |
CCC1CN(CC1=CC#C)C(N)=S | C#CC=C1CN(C(N)=S)CC1CC | false | CCCC1CC(C(C)C)CC1CC | C=C1CCNC1 | 194.303 | 59.0554 | 1.1314 | 1 | 1 | 27 | 29.26 |
C=CC1CC2=C(C3NC13)C(=N)SN2 | C=CC1Cc2[nH]sc(=N)c2C2NC12 | false | CCC1CC2CCC(C)C2C2CC12 | N=c1s[nH]c2c1C1NC1CC2 | 193.275 | 51.5801 | 0.92687 | 3 | 3 | 24 | 61.58 |
O=CC1C2CC(=O)C3C(N13)S2(=O)=O | O=CC1C2CC(=O)C3C(N13)S2(=O)=O | true | CCC1C2C3C(C)CC1C(C)(C)C32 | O=C1CC2CN3C1C3S2(=O)=O | 201.203 | 41.5988 | -1.666 | 5 | 0 | 20 | 71.29 |
CCNC(=O)ON1C=CC(Cl)=C1O | CCNC(=O)On1ccc(Cl)c1O | false | CCCC(C)CC1CCC(C)C1C | c1cc[nH]c1 | 204.613 | 46.7595 | 1.0052 | 4 | 2 | 22 | 63.49 |
CN1CC11CON=C(NO)S1(=O)=O | CN1CC12CON=C(NO)S2(=O)=O | false | CCC1CCCC2(CC2C)C1(C)C | O=S1(=O)C=NOCC12CN2 | 207.211 | 42.59 | -1.6771 | 7 | 2 | 22 | 91 |
CCC1=C(Cl)C(C)=C(S1)C=CC=C | C=CC=Cc1sc(CC)c(Cl)c1C | false | CCCCC1CC(CC)C(C)C1C | c1ccsc1 | 212.745 | 62.675 | 4.47152 | 1 | 0 | 26 | 0 |
OC(=O)C1CC2C3CC2S(=O)(=O)C13 | O=C(O)C1CC2C3CC2S(=O)(=O)C13 | false | CC(C)C1CC2C3CC2C(C)(C)C13 | O=S1(=O)C2CCC3C2CC31 | 202.231 | 43.8356 | -0.1074 | 3 | 1 | 23 | 71.44 |
CN(C1CC1N)C(=S)NC1(C)CC1 | CN(C(=S)NC1(C)CC1)C1CC1N | false | CC(CC1(C)CC1)C(C)C1CC1C | S=C(NC1CC1)NC1CC1 | 199.323 | 57.5161 | 0.4448 | 2 | 2 | 30 | 41.29 |
CCC(C)=C(C#N)C1=NC(=N)SN1 | CCC(C)=C(C#N)c1nc(=N)s[nH]1 | false | CCC(C)C(CC)C1CCC(C)C1 | N=c1nc[nH]s1 | 194.263 | 50.8174 | 1.65775 | 4 | 2 | 23 | 76.32 |
CC1ONS(=O)(=O)C(C)N(C)C1C | CC1ONS(=O)(=O)C(C)N(C)C1C | true | CC1CCC(C)(C)C(C)C(C)C1C | O=S1(=O)CNCCON1 | 208.283 | 49.2895 | -0.0942 | 4 | 1 | 29 | 58.64 |
NS(=O)(=O)C1CCNC(=O)CC1=C | C=C1CC(=O)NCCC1S(N)(=O)=O | false | CC1CCCC(C(C)(C)C)C(C)C1 | C=C1CCCNC(=O)C1 | 204.251 | 48.2789 | -0.8903 | 3 | 2 | 25 | 89.26 |
C=CC1=NC2=C(NSC2=O)S1(=O)=O | C=CC1=Nc2c([nH]sc2=O)S1(=O)=O | false | CCC1CC2C(C)CCC2C1(C)C | O=c1s[nH]c2c1N=CS2(=O)=O | 216.243 | 49.4175 | 0.4397 | 5 | 1 | 17 | 79.36 |
O=CCC1=NSN(C2CNC2)C1=O | O=CCc1nsn(C2CNC2)c1=O | false | CCCC1CCC(C2CCC2)C1C | O=c1cnsn1C1CNC1 | 199.235 | 48.0487 | -0.8095 | 6 | 1 | 22 | 63.99 |
CCC1=CCC=C1S(=O)(=O)C#CC | CC#CS(=O)(=O)C1=CCC=C1CC | false | CCCC(C)(C)C1CCCC1CC | C1=CCC=C1 | 196.271 | 53.4438 | 2.006 | 2 | 0 | 25 | 34.14 |
CCC1=C(Cl)C2=C(O1)C(=C)CC=C2 | C=C1CC=Cc2c1oc(CC)c2Cl | false | CCC1CC2C(C)CCCC2C1C | C=C1CC=Cc2ccoc21 | 194.661 | 55.781 | 3.9255 | 1 | 0 | 24 | 13.14 |
CC(C=C)(C#N)N1CCONC1=S | C=CC(C)(C#N)N1CCONC1=S | false | CCC(C)(CC)C1CCCCC1C | S=C1NCCON1 | 197.263 | 52.6067 | 0.57638 | 3 | 1 | 24 | 48.29 |
OS(=O)(=O)C1(CC1)C1C2CC1OC2 | O=S(=O)(O)C1(C2C3COC2C3)CC1 | false | CC(C)(C)C1(C2C3CCC2C3)CC1 | C1CC1C1C2COC1C2 | 204.247 | 44.8506 | 0.4417 | 3 | 1 | 25 | 63.6 |
NC1=C(O)N=NC2=NSC(C#C)=C12 | C#Cc1snc2nnc(O)c(N)c12 | false | CCC1CCC2CCC(C)C(C)C12 | c1cc2csnc2nn1 | 192.203 | 49.2222 | 0.3554 | 6 | 2 | 17 | 84.92 |
O=CCC1CCC2NC1CS2(=O)=O | O=CCC1CCC2NC1CS2(=O)=O | true | CCCC1CCC2CC1CC2(C)C | O=S1(=O)CC2CCCC1N2 | 203.263 | 47.9035 | -0.3019 | 4 | 1 | 26 | 63.24 |
CCNCC1=CCNC2=C1N=NS2 | CCNCC1=CCNc2snnc21 | false | CCCCC1CCCC2CCCC12 | C1=Cc2nnsc2NC1 | 196.279 | 54.9194 | 0.9565 | 5 | 2 | 25 | 49.84 |
C=C1CC(=O)NC(=N1)C1=NSN=C1 | C=C1CC(=O)NC(c2cnsn2)=N1 | false | CC1CC(C)CC(C2CCCC2)C1 | C=C1CC(=O)NC(c2cnsn2)=N1 | 194.219 | 48.3457 | 0.3183 | 5 | 1 | 19 | 67.24 |
COC1=NN=C(S1)C(C)CC(C)=O | COc1nnc(C(C)CC(C)=O)s1 | false | CCC1CCC(C(C)CC(C)C)C1 | c1nncs1 | 200.263 | 50.174 | 1.6293 | 5 | 0 | 25 | 52.08 |
CN1C2CN(C2)CC1CS(C)(=O)=O | CN1C2CN(C2)CC1CS(C)(=O)=O | true | CC1C2CC(C2)CC1CC(C)(C)C | C1CN2CC(C2)N1 | 204.295 | 51.4898 | -0.9708 | 4 | 0 | 29 | 40.62 |
CC1NS(=O)(=O)C2=C1CN=C2NN | CC1NS(=O)(=O)C2=C1CN=C2NN | true | CCC1CCC2C(C)CC(C)(C)C12 | O=S1(=O)NCC2=C1C=NC2 | 202.239 | 48.1686 | -1.5626 | 5 | 3 | 23 | 96.58 |
CCC1=CSN(CC(=O)NN)C1=N | CCc1csn(CC(=O)NN)c1=N | false | CCC(C)CC1CCC(CC)C1C | N=c1ccs[nH]1 | 200.267 | 49.8718 | -0.41863 | 5 | 3 | 25 | 83.9 |
CCCNN1C(=S)NOCC1=CC | CC=C1CONC(=S)N1NCCC | false | CCCCC1C(C)CCCC1CC | C=C1CONC(=S)N1 | 201.295 | 55.5754 | 0.9265 | 3 | 2 | 28 | 36.53 |
CC1=CN(NC(=O)C1C#N)C(N)=S | CC1=CN(C(N)=S)NC(=O)C1C#N | false | CCC1C(C)CC(C(C)C)CC1C | O=C1CC=CNN1 | 196.235 | 49.6271 | -0.37962 | 3 | 2 | 21 | 82.15 |
CC1C=CC2=C1C1=C(O)SC=C1C2 | CC1C=CC2=C1c1c(csc1O)C2 | false | CC1CCC2CC3CCC(C)C3C12 | C1=CC2=C(C1)c1cscc1C2 | 190.267 | 54.9118 | 2.9693 | 2 | 1 | 23 | 20.23 |
NC1CC(=C)CCCC2=CSC1=N2 | C=C1CCCc2csc(n2)C(N)C1 | false | CC1CCCC2CCC(C2)C(C)C1 | C=C1CCCc2csc(n2)CC1 | 194.303 | 55.7374 | 2.4255 | 3 | 1 | 27 | 38.91 |
CC(=NN=C)C1=CCNS(=O)(=O)C1 | C=NN=C(C)C1=CCNS(=O)(=O)C1 | false | CCCC(C)C1CCCC(C)(C)C1 | O=S1(=O)CC=CCN1 | 201.251 | 52.5305 | -0.0777 | 4 | 1 | 24 | 70.89 |
CC(OCC#C)C1=CCS(=O)(=O)C1 | C#CCOC(C)C1=CCS(=O)(=O)C1 | false | CCCCC(C)C1CCC(C)(C)C1 | O=S1(=O)CC=CC1 | 200.259 | 50.9838 | 0.3795 | 3 | 0 | 25 | 43.37 |
NC(C=C)C#CC1=CC(Cl)=C(O)N1 | C=CC(N)C#Cc1cc(Cl)c(O)[nH]1 | false | CCC(C)CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 196.637 | 52.5179 | 1.2385 | 2 | 3 | 22 | 62.04 |
CC(CC=C)(C1(C)CN1)S(O)(=O)=O | C=CCC(C)(C1(C)CN1)S(=O)(=O)O | false | CCCC(C)(C(C)(C)C)C1(C)CC1 | C1CN1 | 205.279 | 51.1753 | 0.5709 | 3 | 2 | 28 | 76.31 |
NCCC1=NS(=O)(=O)COC(=O)N1 | NCCC1=NS(=O)(=O)COC(=O)N1 | true | CCCC1CC(C)CCC(C)(C)C1 | O=C1NC=NS(=O)(=O)CO1 | 207.211 | 44.5099 | -1.2392 | 5 | 2 | 22 | 110.85 |
CC1CC1(CO)N1C=NCS1(=O)=O | CC1CC1(CO)N1C=NCS1(=O)=O | true | CCC1(C2CCCC2(C)C)CC1C | O=S1(=O)CN=CN1C1CC1 | 204.251 | 47.7156 | -0.6115 | 4 | 1 | 25 | 69.97 |
N=C1NN2C(C=C1)C2S(=O)(=O)C=O | N=C1C=CC2C(S(=O)(=O)C=O)N2N1 | false | CCC(C)(C)C1C2CCC(C)CC21 | N=C1C=CC2CN2N1 | 201.207 | 45.0877 | -1.34663 | 5 | 2 | 20 | 90.1 |
OCC1(O)COC=C1C1=NC=CS1 | OCC1(O)COC=C1c1nccs1 | false | CCC1(C)CCCC1C1CCCC1 | C1=C(c2nccs2)CCO1 | 199.231 | 48.0786 | 0.2376 | 5 | 2 | 22 | 62.58 |
CC12CN1NC=CC1=C2SN=C1N | CC12CN1NC=Cc1c(N)nsc12 | false | CC1CCC2C1CCCC1CC12C | C1=Cc2cnsc2C2CN2N1 | 194.263 | 52.7541 | 0.745 | 5 | 2 | 23 | 53.95 |
CC1=CC2=C(S1)C1=C(CC2)ON=C1 | Cc1cc2c(s1)-c1cnoc1CC2 | false | CC1CC2CCC3CCCC3C2C1 | c1cc2c(s1)-c1cnoc1CC2 | 191.255 | 51.961 | 2.81012 | 3 | 0 | 22 | 26.03 |
CCC(=CC1=NOC=C1Cl)C(C)=O | CCC(=Cc1nocc1Cl)C(C)=O | false | CCC(CC1CCCC1C)C(C)C | c1cnoc1 | 199.637 | 50.462 | 2.7104 | 3 | 0 | 23 | 43.1 |
COC(=C)C1CN2C1=CSC2=NO | C=C(OC)C1Cn2c1csc2=NO | false | CCC(C)C1CC2C(CC)CCC12 | N=c1scc2n1CC2 | 198.247 | 48.5485 | 1.0968 | 5 | 1 | 23 | 46.75 |
C=C1OC2=C(C=C1)C1=C(CNC1)S2 | C=C1C=Cc2c(sc3c2CNC3)O1 | false | CC1CCC2C(C1)CC1CCCC12 | C=C1C=Cc2c(sc3c2CNC3)O1 | 191.255 | 53.6647 | 2.2706 | 3 | 1 | 22 | 21.26 |
CC1OCC=C2OS(=O)(=O)CCC12 | CC1OCC=C2OS(=O)(=O)CCC21 | false | CC1CCCC2CC(C)(C)CCC12 | O=S1(=O)CCC2COCC=C2O1 | 204.247 | 46.4758 | 0.6553 | 4 | 0 | 25 | 52.6 |
OCC1=NC2=C(S1)C=CN(N2)C=N | N=CN1C=Cc2sc(CO)nc2N1 | false | CCC1CCC2CC(CC)CC2C1 | C1=Cc2scnc2NN1 | 196.235 | 51.3162 | 0.85567 | 5 | 3 | 21 | 72.24 |
OCC1C=CC=C1N1SC=CC1=O | O=c1ccsn1C1=CC=CC1CO | false | CCC1CCCC1C1CCCC1C | O=c1ccsn1C1=CC=CC1 | 195.243 | 52.5678 | 0.929 | 4 | 1 | 22 | 42.23 |
CCNC1=CNC(C#CCO)=C1Cl | CCNc1c[nH]c(C#CCO)c1Cl | false | CCCCC1CCC(CCC)C1C | c1cc[nH]c1 | 198.653 | 53.9302 | 1.4437 | 2 | 3 | 24 | 48.05 |
N=C1NC=C(NCC#CCC=O)S1 | N=c1[nH]cc(NCC#CCC=O)s1 | false | CCCCCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 195.247 | 51.4711 | 0.55997 | 4 | 3 | 22 | 68.74 |
O=S1(=O)CC23COC1C(O2)=CC=C3 | O=S1(=O)CC23C=CC=C(O2)C1OC3 | false | CC1(C)CC23CCCC(C2)C1CC3 | O=S1(=O)CC23C=CC=C(O2)C1OC3 | 200.215 | 44.5658 | -0.0198 | 4 | 0 | 21 | 52.6 |
CC=C1OC(=O)CC2=C1C(C)=CS2 | CC=C1OC(=O)Cc2scc(C)c21 | false | CCC1CC(C)CC2CCC(C)C12 | C=C1OC(=O)Cc2sccc21 | 194.255 | 52.503 | 2.51662 | 3 | 0 | 23 | 26.3 |
CC(C)=CN=CNC1=NSC(C)=C1 | CC(C)=CN=CNc1cc(C)sn1 | false | CC(C)CCCCC1CCC(C)C1 | c1cnsc1 | 195.291 | 58.3967 | 2.81542 | 3 | 1 | 26 | 37.28 |
OC(C=CC#CS(=O)(=O)C=O)C#C | C#CC(O)C=CC#CS(=O)(=O)C=O | false | CCC(C)CCCCC(C)(C)CC | 198.199 | 47.4261 | -0.8974 | 4 | 1 | 19 | 71.44 | |
ON1C2C=CCS(=O)(=O)C2=CC1=N | N=C1C=C2C(C=CCS2(=O)=O)N1O | false | CC1CC2C(CCCC2(C)C)C1C | N=C1C=C2C(C=CCS2(=O)=O)N1 | 200.219 | 46.15 | -0.09443 | 4 | 2 | 21 | 81.46 |
CC(O)C(N)CC1=C(N)SN=C1N | CC(O)C(N)Cc1c(N)nsc1N | false | CC(C)C(C)CC1C(C)CCC1C | c1cnsc1 | 202.283 | 54.299 | -0.4419 | 6 | 4 | 27 | 111.18 |
CC1CS(=O)(=O)C2NC2CNN=C1 | CC1C=NNCC2NC2S(=O)(=O)C1 | false | CC1CCCCC2CC2C(C)(C)C1 | O=S1(=O)CCC=NNCC2NC21 | 203.267 | 50.1572 | -1.0758 | 5 | 2 | 26 | 80.47 |
OCCCC(=CS(=O)(=O)C=C)C#C | C#CC(=CS(=O)(=O)C=C)CCCO | false | CCCCC(CC)CC(C)(C)CC | 200.259 | 52.3526 | 0.8343 | 3 | 1 | 25 | 54.37 | |
C=C1N=CNC(=S)NC2=CCOC12 | C=C1N=CNC(=S)NC2=CCOC12 | true | CC1CCCC(C)C2CCCC2C1 | C=C1N=CNC(=S)NC2=CCOC12 | 195.247 | 54.3244 | 0.2888 | 3 | 2 | 22 | 45.65 |
CN=CNC(=O)C1=C(C)SN=C1C | CN=CNC(=O)c1c(C)nsc1C | false | CCCCC(C)C1C(C)CCC1C | c1cnsc1 | 197.263 | 53.4702 | 1.14784 | 4 | 1 | 24 | 54.35 |
COCC1CCNC(=S)NCC=C1 | COCC1C=CCNC(=S)NCC1 | false | CCCC1CCCCC(C)CCC1 | S=C1NCC=CCCCN1 | 200.307 | 57.7264 | 0.673 | 2 | 2 | 29 | 33.29 |
CN1NC2=C(OC(=O)C1=N)C=CS2 | CN1Nc2sccc2OC(=O)C1=N | false | CC1CC2CCCC2CC(C)C1C | N=C1NNc2sccc2OC1=O | 197.219 | 49.0664 | 0.90307 | 5 | 2 | 20 | 65.42 |
CCNC1=C(Cl)C=C2NSC(=N)N12 | CCNc1c(Cl)cc2[nH]sc(=N)n12 | false | CCCC1C(C)CC2CCC(C)C21 | N=c1s[nH]c2cccn12 | 216.697 | 54.6531 | 1.89357 | 4 | 3 | 22 | 56.08 |
O=C1CC23CC2NC(=S)NN=C3O1 | O=C1CC23CC2NC(=S)NN=C3O1 | true | CC1CCC2CC(C)CC23CC3C1 | O=C1CC23CC2NC(=S)NN=C3O1 | 197.219 | 47.8514 | -0.5168 | 4 | 2 | 20 | 62.72 |
C=CCN(OCC1=CSC=C1)C=O | C=CCN(C=O)OCc1ccsc1 | false | CCCC(CC)CCC1CCCC1 | c1ccsc1 | 197.259 | 52.075 | 1.8241 | 3 | 0 | 24 | 29.54 |
NC(=S)NC1=COCCNCCO1 | NC(=S)NC1=COCCNCCO1 | true | CC(C)CC1CCCCCCCC1 | C1=COCCNCCO1 | 203.267 | 52.7778 | -0.7451 | 4 | 3 | 26 | 68.54 |
CC(N)CC1=CC(Cl)=CC(C=C)=N1 | C=Cc1cc(Cl)cc(CC(C)N)n1 | false | CCC1CC(C)CC(CC(C)C)C1 | c1ccncc1 | 196.681 | 56.6914 | 2.2677 | 2 | 1 | 26 | 38.91 |
CC=CNC(=S)NN=CC1CCC1 | CC=CNC(=S)NN=CC1CCC1 | true | CCCCC(C)CCCC1CCC1 | C1CCC1 | 197.307 | 59.5164 | 1.77 | 2 | 2 | 28 | 36.42 |
CC=C1C=CC=NC2=C1SC=C2Cl | CC=C1C=CC=Nc2c(Cl)csc21 | false | CCC1CCCCC2C(C)CCC12 | C=C1C=CC=Nc2ccsc21 | 209.701 | 60.272 | 4.0769 | 2 | 0 | 21 | 12.36 |
CCN1C=NS(=O)(=O)NC=C1OC | CCN1C=NS(=O)(=O)NC=C1OC | true | CCC1CCC(C)(C)CCC1CC | O=S1(=O)N=CNC=CN1 | 205.239 | 48.0195 | -0.3701 | 4 | 1 | 24 | 71 |
CC1CN1S(=O)(=O)C1CC(C)C1=O | CC1CC(S(=O)(=O)N2CC2C)C1=O | false | CC1CC(C(C)(C)C2CC2C)C1C | O=C1CCC1S(=O)(=O)N1CC1 | 203.263 | 47.6638 | -0.0022 | 3 | 0 | 26 | 54.22 |
OCCC1OS(=O)(=O)NC1=NN=C | C=NN=C1NS(=O)(=O)OC1CCO | false | CCCC1CC(C)(C)CC1CCC | N=C1COS(=O)(=O)N1 | 207.211 | 45.6153 | -1.3839 | 6 | 2 | 22 | 100.35 |
CS(=O)(=O)NC(=N)NC1COC=C1 | CS(=O)(=O)NC(=N)NC1C=COC1 | false | CC(CC1CCCC1)CC(C)(C)C | C1=COCC1 | 205.239 | 47.7219 | -1.02753 | 4 | 3 | 24 | 91.28 |
CCN1C2=CC=CC2ON(C)C1=S | CCN1C(=S)N(C)OC2C=CC=C21 | false | CCC1C(C)C(C)CC2CCCC21 | S=C1NOC2C=CC=C2N1 | 196.275 | 54.837 | 1.2925 | 2 | 0 | 25 | 15.71 |
CC1(N)CC(O)(C#C)C2=C1SN=N2 | C#CC1(O)CC(C)(N)c2snnc21 | false | CCC1(C)CC(C)(C)C2CCCC21 | C1Cc2nnsc2C1 | 195.247 | 48.7952 | -0.0635 | 5 | 2 | 22 | 72.03 |
CC(=O)N(C=N)C1=NC=C(S1)C#C | C#Cc1cnc(N(C=N)C(C)=O)s1 | false | CCC1CCC(C(CC)C(C)C)C1 | c1cscn1 | 193.231 | 51.9927 | 1.08437 | 4 | 1 | 20 | 57.05 |
CN1CCC2=NOS(=O)(=O)C(=C)N12 | C=C1N2C(=NOS1(=O)=O)CCN2C | false | CC1CCC2CCC(C)(C)C(C)C12 | C=C1N2NCCC2=NOS1(=O)=O | 203.223 | 45.6658 | -0.3164 | 6 | 0 | 22 | 62.21 |
CNC1COC1(C=C)S(=O)(=O)OC | C=CC1(S(=O)(=O)OC)OCC1NC | false | CCC1CCC1(CC)C(C)(C)CC | C1COC1 | 207.251 | 47.6565 | -0.5369 | 5 | 1 | 26 | 64.63 |
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