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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(OC(=O)C=NO)C1=NC=CS1 | CC(OC(=O)C=NO)c1nccs1 | false | CCCC(C)CC(C)C1CCCC1 | c1cscn1 | 200.219 | 46.8995 | 1.2073 | 6 | 1 | 21 | 71.78 |
NN=C1COCC1NC1=CSC=C1 | NN=C1COCC1Nc1ccsc1 | false | CCC1CCCC1CC1CCCC1 | N=C1COCC1Nc1ccsc1 | 197.263 | 54.1711 | 0.8735 | 5 | 2 | 24 | 59.64 |
NS(=O)(=O)NC(=O)CCC#CC#N | N#CC#CCCC(=O)NS(N)(=O)=O | false | CCCCCCC(C)CC(C)(C)C | 201.207 | 43.8729 | -1.38672 | 4 | 2 | 20 | 113.05 | |
CN1CCOC(=C)S(=O)(=O)N1C=O | C=C1OCCN(C)N(C=O)S1(=O)=O | false | CCC1C(C)CCCC(C)C1(C)C | C=C1OCCNNS1(=O)=O | 206.223 | 44.5448 | -0.8772 | 5 | 0 | 23 | 66.92 |
C=C1NC(=S)NC=CC11COCO1 | C=C1NC(=S)NC=CC12COCO2 | false | CC1CCCC2(CCCC2)C(C)C1 | C=C1NC(=S)NC=CC12COCO2 | 198.247 | 51.7844 | 0.2346 | 3 | 2 | 23 | 42.52 |
NS(=O)(=O)CCC1=CN2CC2C1=O | NS(=O)(=O)CCC1=CN2CC2C1=O | true | CC1C(CCC(C)(C)C)CC2CC21 | O=C1C=CN2CC12 | 202.235 | 46.1752 | -1.1842 | 4 | 1 | 23 | 80.24 |
CC#CC1(COC2=C1C=NS2)C=C | C=CC1(C#CC)COc2sncc21 | false | CCCC1(CC)CCC2CCCC21 | c1nsc2c1CCO2 | 191.255 | 52.934 | 1.9826 | 3 | 0 | 22 | 22.12 |
COC1=NSC2=C1C(C)(O)CC2=O | COc1nsc2c1C(C)(O)CC2=O | false | CCC1CCC2C(C)CC(C)(C)C12 | O=C1CCc2cnsc21 | 199.231 | 47.1843 | 0.9456 | 5 | 1 | 22 | 59.42 |
N=C1NC2=C(CC=C2)S(=O)(=O)NO1 | N=C1NC2=C(CC=C2)S(=O)(=O)NO1 | true | CC1CCC(C)(C)C2CCCC2C1 | N=C1NC2=C(CC=C2)S(=O)(=O)NO1 | 201.207 | 44.7859 | -0.45313 | 4 | 3 | 20 | 91.28 |
CC1(C=NO)C(=C)OC(=C)S1(=O)=O | C=C1OC(=C)S(=O)(=O)C1(C)C=NO | false | CCCC1(C)C(C)CC(C)C1(C)C | C=C1CS(=O)(=O)C(=C)O1 | 203.219 | 46.9683 | 0.635 | 5 | 1 | 22 | 75.96 |
C=CCOCC12CC1NC(=S)NN2 | C=CCOCC12CC1NC(=S)NN2 | true | CCCCCC12CCC(C)CC1C2 | S=C1NNC2CC2N1 | 199.279 | 54.1571 | -0.3176 | 3 | 3 | 26 | 45.32 |
CC12CN(CS(=O)(=O)N1)C2(C)C=O | CC12CN(CS(=O)(=O)N1)C2(C)C=O | true | CCC1(C)C2CC(C)(C)CC1(C)C2 | O=S1(=O)CN2CC(C2)N1 | 204.251 | 46.5025 | -1.0912 | 4 | 1 | 25 | 66.48 |
CC(NC=O)=NC1=C(Cl)C(N)=CN1 | CC(=Nc1[nH]cc(N)c1Cl)NC=O | false | CCCC(C)CC1CCC(C)C1C | c1cc[nH]c1 | 200.629 | 52.1838 | 1.0462 | 3 | 3 | 22 | 83.27 |
CN1C=C(N)C(=O)N1C1=CSC=C1 | Cn1cc(N)c(=O)n1-c1ccsc1 | false | CC1CC(C)C(C2CCCC2)C1C | O=c1cc[nH]n1-c1ccsc1 | 195.247 | 53.2994 | 0.8197 | 5 | 1 | 22 | 52.95 |
CN=C(NO)C1CN1C(=S)N(C)C | CN=C(NO)C1CN1C(=S)N(C)C | true | CCC(CC)C1CC1C(C)C(C)C | C1CN1 | 202.283 | 55.0602 | -0.4758 | 3 | 2 | 27 | 50.87 |
O=C1NC2CC3(CCC2S3(=O)=O)O1 | O=C1NC2CC3(CCC2S3(=O)=O)O1 | true | CC1CC2CC3(CCC2C3(C)C)C1 | O=C1NC2CC3(CCC2S3(=O)=O)O1 | 203.219 | 42.6945 | -0.228 | 4 | 1 | 22 | 72.47 |
CC1N=C(NO)C2(CN2C)S1(=O)=O | CC1N=C(NO)C2(CN2C)S1(=O)=O | true | CCC1CC(C)C(C)(C)C12CC2C | O=S1(=O)CN=CC12CN2 | 205.239 | 46.1 | -1.2202 | 6 | 2 | 24 | 81.77 |
CN1C=NCC2(C)CS(=O)(=O)CC12 | CN1C=NCC2(C)CS(=O)(=O)CC12 | true | CC1CCCC2(C)CC(C)(C)CC12 | O=S1(=O)CC2CN=CNC2C1 | 202.279 | 51.6708 | -0.2366 | 4 | 0 | 27 | 49.74 |
CCNC(C)=C(CN)S(=O)(=O)NC | CCNC(C)=C(CN)S(=O)(=O)NC | true | CCCC(C)C(CC)C(C)(C)CC | 207.299 | 53.4106 | -0.6647 | 4 | 3 | 30 | 84.22 | |
CC1=CC2=C(S1)C1ON=CCC1=C2 | Cc1cc2c(s1)C1ON=CCC1=C2 | false | CC1CC2CC3CCCCC3C2C1 | C1=NOC2C(=Cc3ccsc32)C1 | 191.255 | 53.968 | 2.90072 | 3 | 0 | 22 | 21.59 |
CC1=C(SN=C1)C(=C)CC#CC#C | C#CC#CCC(=C)c1sncc1C | false | CCCCCC(C)C1CCCC1C | c1cnsc1 | 187.267 | 57.111 | 2.49142 | 2 | 0 | 22 | 12.89 |
CCNN1CC(=C)CC(=C)S1(=O)=O | C=C1CC(=C)S(=O)(=O)N(NCC)C1 | false | CCCC1CC(C)CC(C)C1(C)C | C=C1CNS(=O)(=O)C(=C)C1 | 202.279 | 52.1995 | 0.6163 | 3 | 1 | 27 | 49.41 |
CN1CC2=C(OCC(=C)C1)SC=C2 | C=C1COc2sccc2CN(C)C1 | false | CC1CCC2CCCC2CC(C)C1 | C=C1CNCc2ccsc2OC1 | 195.287 | 55.288 | 2.1285 | 3 | 0 | 26 | 12.47 |
CCC1=NSC(C)=C1OC(C)C=O | CCc1nsc(C)c1OC(C)C=O | false | CCC(C)CC1C(C)CCC1CC | c1cnsc1 | 199.275 | 52.383 | 1.98012 | 4 | 0 | 26 | 39.19 |
CC1OC2(CC2)S(=O)(=O)C(=C)C1=C | C=C1C(=C)S(=O)(=O)C2(CC2)OC1C | false | CC1CC2(CC2)C(C)(C)C(C)C1C | C=C1COC2(CC2)S(=O)(=O)C1=C | 200.259 | 49.7118 | 1.3799 | 3 | 0 | 25 | 43.37 |
ON=C1C2CNC2S(=O)(=O)CC1=C | C=C1CS(=O)(=O)C2NCC2C1=NO | false | CCC1C(C)CC(C)(C)C2CCC12 | C=C1CS(=O)(=O)C2NCC2C1=N | 202.235 | 47.429 | -0.6533 | 5 | 2 | 23 | 78.76 |
CS(=O)(=O)OC1=CC2=C(COC2)S1 | CS(=O)(=O)Oc1cc2c(s1)COC2 | false | CC(C)(C)CC1CC2CCCC2C1 | c1cc2c(s1)COC2 | 220.271 | 48.2838 | 1.1167 | 5 | 0 | 21 | 52.6 |
NCC1=CCNCC1NS(N)(=O)=O | NCC1=CCNCC1NS(N)(=O)=O | true | CCC1CCCCC1CC(C)(C)C | C1=CCNCC1 | 206.271 | 50.038 | -2.3636 | 4 | 4 | 27 | 110.24 |
NC(=S)NC1=NC2C(O)CC2C1=O | NC(=S)NC1=NC2C(O)CC2C1=O | true | CC(C)CC1CC2C(C)CC2C1C | O=C1C=NC2CCC12 | 199.235 | 50.2649 | -1.4498 | 4 | 3 | 22 | 87.71 |
OC(C1=CC=CN1)C1=NOC(=O)S1 | O=c1onc(C(O)c2ccc[nH]2)s1 | false | CC1CCC(C(C)C2CCCC2)C1 | O=c1onc(Cc2ccc[nH]2)s1 | 198.203 | 45.5045 | 0.5061 | 5 | 2 | 19 | 79.12 |
CC12COC1C1=C(O2)C(Cl)=C(N)S1 | CC12COC1c1sc(N)c(Cl)c1O2 | false | CC1CC2C(CC3(C)CCC23)C1C | c1cc2c(s1)C1OCC1O2 | 217.677 | 51.4674 | 2.2061 | 4 | 1 | 21 | 44.48 |
NNC(=S)N(N)C=CC#CCC=C | C=CCC#CC=CN(N)C(=S)NN | false | CCCCCCCC(C)C(C)CC | 196.279 | 57.6775 | 0.0035 | 3 | 3 | 25 | 67.31 | |
CNN(C(=O)C=C)C(=S)NC(C)=O | C=CC(=O)N(NC)C(=S)NC(C)=O | false | CCC(C)C(CC)C(C)CC(C)C | 201.251 | 52.5174 | -0.4436 | 4 | 2 | 24 | 61.44 | |
CC1(C=CC(CC#N)=C1)S(O)(=O)=O | CC1(S(=O)(=O)O)C=CC(CC#N)=C1 | false | CCCC1CCC(C)(C(C)(C)C)C1 | C1=CCC=C1 | 199.231 | 47.4066 | 1.04278 | 3 | 1 | 22 | 78.16 |
CC#CCCC1=NCCS(=O)(=O)N1 | CC#CCCC1=NCCS(=O)(=O)N1 | true | CCCCCC1CCCC(C)(C)C1 | O=S1(=O)CCN=CN1 | 200.263 | 51.9085 | 0.1214 | 3 | 1 | 25 | 58.53 |
C=C1C=CCCN(C2CC2)S1(=O)=O | C=C1C=CCCN(C2CC2)S1(=O)=O | true | CC1CCCCC(C2CC2)C1(C)C | C=C1C=CCCN(C2CC2)S1(=O)=O | 199.275 | 51.5448 | 1.2542 | 2 | 0 | 26 | 37.38 |
CNS(=O)(=O)C12NN=CCC1C2N | CNS(=O)(=O)C12NN=CCC1C2N | true | CCC(C)(C)C12CCCCC1C2C | C1=NNC2CC2C1 | 204.255 | 48.4206 | -1.8319 | 5 | 3 | 25 | 96.58 |
CC1C2=CCON=C2N(O)S1(=O)=O | CC1C2=CCON=C2N(O)S1(=O)=O | true | CC1C2CCCCC2C(C)C1(C)C | O=S1(=O)CC2=CCON=C2N1 | 204.207 | 43.4773 | -0.3204 | 5 | 1 | 21 | 79.2 |
CNC1C(C2=NSC=C12)C(C)(C)N | CNC1c2csnc2C1C(C)(C)N | false | CCC1C2CCCC2C1C(C)(C)C | c1snc2c1CC2 | 197.307 | 54.9221 | 1.2381 | 4 | 2 | 28 | 50.94 |
C=C1NC(=S)NN=CC(=O)CC=C1 | C=C1C=CCC(=O)C=NNC(=S)N1 | false | CC1CCCC(C)CC(C)CCC1 | C=C1C=CCC(=O)C=NNC(=S)N1 | 195.247 | 55.2654 | 0.479 | 3 | 2 | 22 | 53.49 |
CC(CC#C)(C=NO)S(=O)(=O)C#C | C#CCC(C)(C=NO)S(=O)(=O)C#C | false | CCCC(C)(CCC)C(C)(C)CC | 199.231 | 49.8863 | 0.2339 | 4 | 1 | 22 | 66.73 | |
C=CCC1OC(=O)COCS1(=O)=O | C=CCC1OC(=O)COCS1(=O)=O | true | CCCC1CC(C)CCCC1(C)C | O=C1COCS(=O)(=O)CO1 | 206.219 | 44.4328 | -0.1657 | 5 | 0 | 23 | 69.67 |
NC(=S)NCC=C1C2CN2CC1=O | NC(=S)NCC=C1C(=O)CN2CC12 | false | CC(C)CCCC1C(C)CC2CC21 | C=C1C(=O)CN2CC12 | 197.263 | 53.2391 | -0.9871 | 3 | 2 | 24 | 58.13 |
CC1=C2C(CS1(=O)=O)C(=N)NC2=C | C=C1NC(=N)C2CS(=O)(=O)C(C)=C12 | false | CC1CC(C)C2C1CC(C)(C)C2C | C=C1NC(=N)C2CS(=O)(=O)C=C12 | 198.247 | 49.9792 | 0.39917 | 3 | 2 | 23 | 70.02 |
OC1=C(OC2(CNC2)C#N)C=CS1 | N#CC1(Oc2ccsc2O)CNC1 | false | CCC1(CC2CCCC2C)CCC1 | c1cc(OC2CNC2)cs1 | 196.231 | 47.8255 | 0.69808 | 5 | 2 | 21 | 65.28 |
O=S1(=O)CNCC2NC12CC1CO1 | O=S1(=O)CNCC2NC21CC1CO1 | false | CC1(C)CCCC2CC21CC1CC1 | O=S1(=O)CNCC2NC21CC1CO1 | 204.251 | 45.8012 | -1.5811 | 5 | 2 | 25 | 80.64 |
CC1(O)C(N)=C(C#N)C2=C1N=NS2 | CC1(O)C(N)=C(C#N)c2snnc21 | false | CCC1C2CCCC2C(C)(C)C1C | C1=Cc2snnc2C1 | 194.219 | 46.2002 | -0.04742 | 6 | 2 | 19 | 95.82 |
NC1CNC(CC=C1)C1=NC=NS1 | NC1C=CCC(c2ncns2)NC1 | false | CC1CCCC(C2CCCC2)CC1 | C1=CCC(c2ncns2)NCC1 | 196.279 | 52.3851 | 0.456 | 5 | 2 | 25 | 63.83 |
CC(N)C1CNC2=C(SN=C2)C1O | CC(N)C1CNc2cnsc2C1O | false | CC(C)C1CCC2CCCC2C1C | c1nsc2c1NCCC2 | 199.279 | 52.7029 | 0.5654 | 5 | 3 | 26 | 71.17 |
CCCONC1=NC2=NSC=C2O1 | CCCONc1nc2nscc2o1 | false | CCCCCC1CC2CCCC2C1 | c1nc2nscc2o1 | 199.235 | 49.5467 | 2.0378 | 6 | 1 | 22 | 60.18 |
OC(=CC1=CC=C(CC#N)S1)C#N | N#CCc1ccc(C=C(O)C#N)s1 | false | CCCC1CCC(CC(C)CC)C1 | c1ccsc1 | 190.227 | 49.8548 | 2.23666 | 4 | 1 | 19 | 67.81 |
CN=C1C(O)C2C(C)N2C(=S)N1O | CN=C1C(O)C2C(C)N2C(=S)N1O | true | CCC1C(C)C(C)C2C(C)C2C1C | N=C1CC2CN2C(=S)N1 | 201.251 | 50.6783 | -0.562 | 4 | 2 | 24 | 59.07 |
C(C1OCCC2OC12)C1=NC=CS1 | c1csc(CC2OCCC3OC23)n1 | false | C1CCC(CC2CCCC3CC23)C1 | c1csc(CC2OCCC3OC23)n1 | 197.259 | 48.836 | 1.2419 | 4 | 0 | 24 | 34.65 |
NC1C2NC3C4OS(=O)(=O)C13NC24 | NC1C2NC3C4OS(=O)(=O)C13NC24 | true | CC1C2CC3C4CC(C)(C)C13CC24 | O=S1(=O)OC2C3NC14CC3NC24 | 203.223 | 42.1346 | -2.9356 | 6 | 3 | 22 | 93.45 |
CNN1C=NC2CC2(CN)S1(=O)=O | CNN1C=NC2CC2(CN)S1(=O)=O | true | CCC1CCC2CC2(CC)C1(C)C | O=S1(=O)NC=NC2CC21 | 204.255 | 48.5009 | -1.7357 | 5 | 2 | 25 | 87.79 |
NC1C2CC1(CO)C1=C(C2)SN=C1 | NC1C2Cc3sncc3C1(CO)C2 | false | CCC12CC(CC3CCCC31)C2C | c1nsc2c1C1CC(C2)C1 | 196.275 | 50.6642 | 0.2765 | 4 | 2 | 25 | 59.14 |
CC1OC2C3N(N)C(=S)NC23C1C | CC1OC2C3N(N)C(=S)NC23C1C | true | CC1CC23C(C)C(C)CC2C3C1C | S=C1NC2C3OCCC23N1 | 199.279 | 51.7781 | -0.4054 | 3 | 2 | 26 | 50.52 |
CN1C2=COC=C(Cl)C2=NC1=NN | Cn1c2cocc(Cl)c-2nc1=NN | false | CCC1CC2C(C)CCCC2C1C | N=c1nc2ccocc-2[nH]1 | 198.613 | 46.8564 | 0.5457 | 5 | 1 | 20 | 69.34 |
O=S1(=O)CN=C2NCCC=C2C=C1 | O=S1(=O)C=CC2=CCCNC2=NC1 | false | CC1(C)CCC2CCCCC2CC1 | O=S1(=O)C=CC2=CCCNC2=NC1 | 198.247 | 51.0645 | 0.2042 | 4 | 1 | 23 | 58.53 |
CC=CS(=O)(=O)OCCC#CCN | CC=CS(=O)(=O)OCCC#CCN | true | CCCCCCCC(C)(C)CCC | 203.263 | 51.1332 | 0.2186 | 4 | 1 | 26 | 69.39 | |
OS(=O)(=O)CC1(COC1=O)C1CC1 | O=C1OCC1(CS(=O)(=O)O)C1CC1 | false | CC1CCC1(CC(C)(C)C)C1CC1 | O=C1OCC1C1CC1 | 206.219 | 42.5316 | -0.1726 | 4 | 1 | 23 | 80.67 |
N=C1CC2C(N1)C(OS2(=O)=O)C#N | N#CC1OS(=O)(=O)C2CC(=N)NC12 | false | CCC1CC(C)(C)C2CC(C)CC12 | N=C1CC2C(COS2(=O)=O)N1 | 201.207 | 42.4612 | -1.05365 | 5 | 2 | 20 | 103.04 |
OC(C1C2NC1C=C2)C1=CC=CS1 | OC(c1cccs1)C1C2C=CC1N2 | false | CC(C1CCCC1)C1C2CCC1C2 | C1=CC2NC1C2Cc1cccs1 | 193.271 | 52.6205 | 1.3079 | 3 | 2 | 24 | 32.26 |
C=NN1C(=O)C=CN2CC2S1(=O)=O | C=NN1C(=O)C=CN2CC2S1(=O)=O | true | CCC1C(C)CCC2CC2C1(C)C | O=C1C=CN2CC2S(=O)(=O)N1 | 201.207 | 44.9488 | -1.0706 | 5 | 0 | 20 | 69.82 |
NC(=S)NC1=CNC2=C1CC1CN21 | NC(=S)Nc1c[nH]c2c1CC1CN21 | false | CC(C)CC1CCC2C1CC1CC12 | c1cc2c([nH]1)N1CC1C2 | 194.263 | 56.0388 | 0.4149 | 2 | 3 | 23 | 56.85 |
N=C1SNC2=C1C1NC2(C=C1)C#C | C#CC12C=CC(N1)c1c2[nH]sc1=N | false | CCC12CCC(C1)C1C(C)CCC12 | N=c1s[nH]c2c1C1C=CC2N1 | 189.243 | 50.0521 | 0.59827 | 3 | 3 | 20 | 51.67 |
CNC1=CSC2=C1CC(=C)C(=O)N2 | C=C1Cc2c(NC)csc2NC1=O | false | CCC1CCC2CC(C)C(C)CC12 | C=C1Cc2ccsc2NC1=O | 194.259 | 55.3394 | 1.8406 | 3 | 2 | 23 | 41.13 |
CC(C)C1=C(Cl)C(=O)N=C(NO)N1 | CC(C)c1[nH]c(NO)nc(=O)c1Cl | false | CCC1CC(C)C(C)C(C(C)C)C1 | O=c1cc[nH]cn1 | 203.629 | 49.3659 | 1.3478 | 4 | 3 | 23 | 78.01 |
CS(=O)(=O)N1CCN(C=O)C(=N)C1 | CS(=O)(=O)N1CCN(C=O)C(=N)C1 | true | CCC1CCC(C(C)(C)C)CC1C | N=C1CNCCN1 | 205.239 | 46.9135 | -1.30273 | 4 | 1 | 24 | 81.54 |
ClC1=CSC2=C1CCC2OCC#C | C#CCOC1CCc2c(Cl)csc21 | false | CCCCC1CCC2C(C)CCC12 | c1cc2c(s1)CCC2 | 212.701 | 55.176 | 3.0386 | 2 | 0 | 22 | 9.23 |
O=S1(=O)C2C3NC11CCCNC1C23 | O=S1(=O)C2C3NC14CCCNC4C32 | false | CC1(C)C2C3CC14CCCCC4C32 | O=S1(=O)C2C3NC14CCCNC4C32 | 200.263 | 46.8772 | -1.1667 | 4 | 2 | 25 | 58.2 |
CC1NN=C(C)C2=CSC(C=O)=C12 | CC1=NNC(C)c2c1csc2C=O | false | CCC1CCC2C(C)CCC(C)C12 | C1=NNCc2cscc21 | 194.259 | 53.4682 | 1.9488 | 4 | 1 | 23 | 41.46 |
C=C1CNNC=NC2=C1NC(=O)S2 | C=C1CNNC=Nc2sc(=O)[nH]c21 | false | CC1CC2CCCCCC(C)C2C1 | C=C1CNNC=Nc2sc(=O)[nH]c21 | 196.235 | 53.2641 | 0.2172 | 5 | 3 | 21 | 69.28 |
CC(C)OCC(C)C=CS(C)(=O)=O | CC(C=CS(C)(=O)=O)COC(C)C | false | CC(C)CCC(C)CCC(C)(C)C | 206.307 | 54.2358 | 1.6058 | 3 | 0 | 31 | 43.37 | |
CC(C=O)C=CC(O)C1=NN=CS1 | CC(C=O)C=CC(O)c1nncs1 | false | CCC(C)CCC(C)C1CCCC1 | c1nncs1 | 198.247 | 49.2368 | 0.9627 | 5 | 1 | 23 | 63.08 |
CCOC1(C)C2COCS(=O)(=O)C12 | CCOC1(C)C2COCS(=O)(=O)C21 | false | CCCC1(C)C2CCCC(C)(C)C21 | O=S1(=O)COCC2CC21 | 206.263 | 47.0478 | 0.1825 | 4 | 0 | 27 | 52.6 |
CC1(O)C2N(C=CC12O)C(=S)NO | CC1(O)C2N(C(=S)NO)C=CC21O | false | CCC(C)C1CCC2(C)C1C2(C)C | C1=CC2CC2N1 | 202.235 | 47.8608 | -1.0563 | 4 | 4 | 23 | 75.96 |
O=C1NC2=C(S1)C1CN2C1CC#N | N#CCC1C2CN1c1[nH]c(=O)sc12 | false | CCCC1C2CC1C1CC(C)CC12 | O=c1[nH]c2c(s1)C1CN2C1 | 193.231 | 49.0447 | 0.63588 | 4 | 1 | 20 | 59.89 |
CC1C2CC(NS2(=O)=O)C1(O)C#C | C#CC1(O)C2CC(C1C)S(=O)(=O)N2 | false | CCC1(C)C2CC(C1C)C(C)(C)C2 | O=S1(=O)NC2CCC1C2 | 201.247 | 47.1953 | -0.9393 | 3 | 2 | 24 | 66.4 |
C=NN=C1C(=O)C2CC(N2)S1(=O)=O | C=NN=C1C(=O)C2CC(N2)S1(=O)=O | true | CCCC1C(C)C2CC(C2)C1(C)C | N=C1C(=O)C2CC(N2)S1(=O)=O | 201.207 | 46.2395 | -1.314 | 6 | 1 | 20 | 87.96 |
NCC1=NN(CC=CC=C)C(=N)S1 | C=CC=CCn1nc(CN)sc1=N | false | CCCCCC1CC(CC)CC1C | N=c1[nH]ncs1 | 196.279 | 53.1871 | 0.62497 | 5 | 2 | 25 | 67.69 |
CC1CCCNNS(=O)(=O)C1C#N | CC1CCCNNS(=O)(=O)C1C#N | true | CCC1C(C)CCCCCC1(C)C | O=S1(=O)CCCCCNN1 | 203.267 | 47.8572 | -0.26752 | 4 | 2 | 26 | 81.99 |
CC1(N)C2NCC3C12ONS3(=O)=O | CC1(N)C2NCC3C21ONS3(=O)=O | false | CC1(C)CCC23C1CCC2C3(C)C | O=S1(=O)NOC23CC2NCC31 | 205.239 | 44.0426 | -2.3388 | 5 | 3 | 24 | 93.45 |
N=C1COCC2=CSC=C2C=CN1 | N=C1COCc2cscc2C=CN1 | false | CC1CCCC2CCCC2CCC1 | N=C1COCc2cscc2C=CN1 | 194.259 | 53.8714 | 1.81587 | 3 | 2 | 23 | 45.11 |
CN1C2C(O)C1(CO)C1=C2C=NS1 | CN1C2c3cnsc3C1(CO)C2O | false | CCC12C(C)C(C3CCCC31)C2C | c1nsc2c1C1CC2N1 | 198.247 | 47.3886 | -0.3083 | 5 | 2 | 23 | 56.59 |
CC1(CC2=CSC=C2N1)C1(N)CC1 | CC1(C2(N)CC2)Cc2cscc2N1 | false | CC1(C2(C)CC3CCCC3C2)CC1 | c1scc2c1CC(C1CC1)N2 | 194.303 | 56.2031 | 1.9661 | 3 | 2 | 27 | 38.05 |
COC1CC2(CN2C(N)=S)CC1=O | COC1CC2(CC1=O)CN2C(N)=S | false | CCC1CC2(CC1C)CC2C(C)C | O=C1CCC2(CN2)C1 | 200.263 | 51.2604 | -0.3377 | 3 | 1 | 25 | 55.33 |
CN(C=O)N(C)C(=O)C1=CSC=C1 | CN(C=O)N(C)C(=O)c1ccsc1 | false | CCC(C)C(C)C(C)C1CCCC1 | c1ccsc1 | 198.247 | 50.2395 | 0.8233 | 3 | 0 | 23 | 40.62 |
CN1C(C=CCN)C2=C(N)SC=C12 | CN1c2csc(N)c2C1C=CCN | false | CCCCC1C(C)C2CCC(C)C12 | c1scc2c1CN2 | 195.291 | 58.0698 | 1.3361 | 4 | 2 | 26 | 55.28 |
O=C1NC2=C(C=NS2)C2(COC2)O1 | O=C1Nc2sncc2C2(COC2)O1 | false | CC1CC2CCCC2C2(CCC2)C1 | O=C1Nc2sncc2C2(COC2)O1 | 198.203 | 44.7147 | 0.9307 | 5 | 1 | 19 | 60.45 |
CC#CC(N)CC1CS(=O)(=O)N1O | CC#CC(N)CC1CS(=O)(=O)N1O | true | CCCC(C)CC1CC(C)(C)C1C | O=S1(=O)CCN1 | 204.251 | 47.2427 | -0.8697 | 4 | 2 | 25 | 83.63 |
CC1=NC2=C(N1)SC(C(O)=O)=C2N | Cc1nc2c(N)c(C(=O)O)sc2[nH]1 | false | CC1CC2CC(C(C)C)C(C)C2C1 | c1nc2ccsc2[nH]1 | 197.219 | 50.0794 | 1.21322 | 4 | 3 | 20 | 92 |
CCC1C2OC3=C(SC(C=O)=N3)C12 | CCC1C2Oc3nc(C=O)sc3C12 | false | CCC1CC2CC3C(CC)C3C2C1 | c1nc2c(s1)C1CC1O2 | 195.243 | 48.4395 | 1.84 | 4 | 0 | 22 | 39.19 |
CN1N=C(SC1=N)C1CNC2CC12 | Cn1nc(C2CNC3CC32)sc1=N | false | CC1CC(C2CCC3CC32)CC1C | N=c1[nH]nc(C2CNC3CC32)s1 | 196.279 | 49.5784 | 0.03637 | 5 | 2 | 25 | 53.7 |
O=S1(=O)OCC2CCNC3CC23O1 | O=S1(=O)OCC2CCNC3CC23O1 | true | CC1(C)CCC2CCCC3CC23C1 | O=S1(=O)OCC2CCNC3CC23O1 | 205.235 | 43.2025 | -0.6014 | 5 | 1 | 24 | 64.63 |
CCNC1=CC2=C(CNC2)C=C1Cl | CCNc1cc2c(cc1Cl)CNC2 | false | CCCC1CC2CCCC2CC1C | c1ccc2c(c1)CNC2 | 196.681 | 56.1594 | 2.375 | 2 | 2 | 26 | 24.06 |
CN1CCC=CC2=C(O)SC(O2)=N1 | CN1CCC=CC2=C(O)SC(=N1)O2 | false | CC1CCCCC2CC(C1)CC2C | C1=CC2=CSC(=NNCC1)O2 | 198.247 | 52.1528 | 1.6396 | 5 | 1 | 23 | 45.06 |
CCON1CC2=C(SC(=N)N2)N=C1 | CCON1C=Nc2sc(=N)[nH]c2C1 | false | CCCC1CCC2CC(C)CC2C1 | N=c1[nH]c2c(s1)N=CNC2 | 198.251 | 49.8454 | 0.98257 | 5 | 2 | 23 | 64.47 |
CCC1=CCC(C)(CCO)S1(=O)=O | CCC1=CCC(C)(CCO)S1(=O)=O | true | CCCC1(C)CCC(CC)C1(C)C | O=S1(=O)C=CCC1 | 204.291 | 52.0186 | 1.2399 | 3 | 1 | 29 | 54.37 |
CNC1C(=O)OC11CNNS1(=O)=O | CNC1C(=O)OC12CNNS2(=O)=O | false | CCC1C(C)CC12CCCC2(C)C | O=C1CC2(CNNS2(=O)=O)O1 | 207.211 | 41.7289 | -2.7349 | 6 | 3 | 22 | 96.53 |
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