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(C)(O)C1=NSC2=C1CNN=C2 | CC(C)(O)c1nsc2c1CNN=C2 | false | CC(C)(C)C1CCC2CCCCC21 | C1=NNCc2cnsc21 | 197.263 | 51.7925 | 0.8076 | 5 | 2 | 24 | 57.51 |
CC1C(N)C1C1NS(=O)(=O)NC1=C | C=C1NS(=O)(=O)NC1C1C(C)C1N | false | CC1CC(C)(C)CC1C1C(C)C1C | C=C1NS(=O)(=O)NC1C1CC1 | 203.267 | 48.7486 | -1.1005 | 3 | 3 | 26 | 84.22 |
CCC(C)(O)COCC1=NSC=N1 | CCC(C)(O)COCc1ncsn1 | false | CCC(C)(C)CCCC1CCCC1 | c1ncsn1 | 202.279 | 50.4798 | 1.2157 | 5 | 1 | 27 | 55.24 |
CC1C2C3N=CC=C3NNC(=S)N12 | CC1C2C3N=CC=C3NNC(=S)N12 | true | CC1CCC2CCCC2C2C(C)C12 | S=C1NNC2=CC=NC2C2CN12 | 194.263 | 54.3214 | -0.2113 | 3 | 2 | 23 | 39.43 |
CC12CC1N(CCOC2)C(=S)NN | CC12COCCN(C(=S)NN)C1C2 | false | CCC(C)C1CCCCC2(C)CC12 | C1COCC2CC2N1 | 201.295 | 53.9581 | -0.1546 | 3 | 2 | 28 | 50.52 |
OC1=CSC=C1C1C=CCN2CC12 | Oc1cscc1C1C=CCN2CC12 | false | CC1CCCC1C1CCCC2CC21 | C1=CC(c2ccsc2)C2CN2C1 | 193.271 | 53.2258 | 1.7913 | 3 | 1 | 24 | 23.24 |
NN=CC(=O)N1C(=C)CCNC1=S | C=C1CCNC(=S)N1C(=O)C=NN | false | CCCC(C)C1C(C)CCCC1C | C=C1CCNC(=S)N1 | 198.251 | 53.8831 | -0.4486 | 4 | 2 | 23 | 70.72 |
CC1CC11NN(C)S(=O)(=O)C2NC12 | CC1CC12NN(C)S(=O)(=O)C1NC12 | false | CC1CC2(CC2C)C2CC2C1(C)C | O=S1(=O)NNC2(CC2)C2NC21 | 203.267 | 47.0422 | -1.1573 | 4 | 2 | 26 | 71.35 |
CCNC(C)CC(N)C1=NC=NS1 | CCNC(C)CC(N)c1ncns1 | false | CCCC(C)CC(C)C1CCCC1 | c1ncsn1 | 200.311 | 54.5931 | 0.926 | 5 | 2 | 29 | 63.83 |
NC1CS(=O)(=O)N(CCO)N2CC12 | NC1CS(=O)(=O)N(CCO)N2CC12 | true | CCCC1C2CC2C(C)CC1(C)C | O=S1(=O)CCC2CN2N1 | 207.255 | 46.048 | -2.4494 | 5 | 2 | 26 | 86.64 |
CC1OC(CO)(C1C)C1=CN=NS1 | CC1OC(CO)(c2cnns2)C1C | false | CCC1(C2CCCC2)CC(C)C1C | c1nnsc1C1CCO1 | 200.263 | 48.3838 | 0.7805 | 5 | 1 | 25 | 55.24 |
CC1OC(C(C)=O)C2=C1N=C(N)S2 | CC(=O)C1OC(C)c2nc(N)sc21 | false | CC1CC2C(C)CC(C(C)C)C2C1 | c1nc2c(s1)COC2 | 198.247 | 49.4484 | 1.4466 | 5 | 1 | 23 | 65.21 |
CC1C2C(O)C1(CC2C)S(N)(=O)=O | CC1CC2(S(N)(=O)=O)C(C)C1C2O | false | CC1CC2(C(C)(C)C)C(C)C1C2C | C1CC2CC1C2 | 205.279 | 48.28 | -0.3197 | 3 | 2 | 28 | 80.39 |
CC12CCNC(=S)N1C(=N)CC2N | CC12CCNC(=S)N1C(=N)CC2N | true | CC1CCCC2(C)C(C)CC(C)C12 | N=C1CCC2CCNC(=S)N12 | 198.295 | 55.7808 | 0.03357 | 3 | 3 | 27 | 65.14 |
CCN1C(=C)C(N)CC(=N)NC1=S | C=C1C(N)CC(=N)NC(=S)N1CC | false | CCC1C(C)CC(C)CC(C)C1C | C=C1CCC(=N)NC(=S)N1 | 198.295 | 57.5728 | 0.40477 | 3 | 3 | 27 | 65.14 |
CC1=C(N)C2=C(CCC2(C)C#N)S1 | Cc1sc2c(c1N)C(C)(C#N)CC2 | false | CCC1(C)CCC2CC(C)C(C)C21 | c1cc2c(s1)CCC2 | 192.287 | 54.7544 | 2.3662 | 3 | 1 | 25 | 49.81 |
O=C1C(=CCC11CO1)C1=NSC=N1 | O=C1C(c2ncsn2)=CCC12CO2 | false | CC1C(C2CCCC2)CCC12CC2 | O=C1C(c2ncsn2)=CCC12CO2 | 194.215 | 46.193 | 0.6633 | 5 | 0 | 19 | 55.38 |
CNC(=S)NN1CC11CCCOC1 | CNC(=S)NN1CC12CCCOC2 | false | CCC(C)CC1CC12CCCCC2 | C1COCC2(C1)CN2 | 201.295 | 54.2834 | -0.1399 | 3 | 2 | 28 | 36.3 |
C(NC1=CN=CS1)C12CNCC1N2 | c1ncc(NCC23CNCC2N3)s1 | false | C1CCC(CCC23CCCC2C3)C1 | c1ncc(NCC23CNCC2N3)s1 | 196.279 | 53.1281 | -0.1312 | 5 | 3 | 25 | 58.89 |
N=CN(OC1CC1)C1=CNC(=N)S1 | N=CN(OC1CC1)c1c[nH]c(=N)s1 | false | CCC(CC1CC1)C1CCC(C)C1 | N=c1[nH]cc(NOC2CC2)s1 | 198.251 | 49.8941 | 1.06314 | 4 | 3 | 23 | 75.96 |
OCC1CC2CS(=O)(=O)C1C(=O)N2 | O=C1NC2CC(CO)C1S(=O)(=O)C2 | false | CCC1CC2CC(C)C1C(C)(C)C2 | O=C1NC2CCC1S(=O)(=O)C2 | 205.235 | 44.6983 | -1.7196 | 4 | 2 | 24 | 83.47 |
NC1=C(CC=O)SC(NCC=O)=N1 | Nc1nc(NCC=O)sc1CC=O | false | CCCCC1CC(C)C(CCC)C1 | c1cscn1 | 199.235 | 50.8481 | 0.0775 | 6 | 2 | 22 | 85.08 |
CON1C(C)CC(=CC#C)S1(=O)=O | C#CC=C1CC(C)N(OC)S1(=O)=O | false | CCCC1CC(C)C(CC)C1(C)C | C=C1CCNS1(=O)=O | 201.247 | 48.7628 | 0.4889 | 3 | 0 | 24 | 46.61 |
CC(NN=CS(=O)(=O)CCO)=NO | CC(=NO)NN=CS(=O)(=O)CCO | false | CCCC(C)(C)CCCC(C)CC | 209.227 | 47.3958 | -1.266 | 6 | 3 | 24 | 111.35 | |
CC1CN(C=NN1C)C1=CC=CS1 | CC1CN(c2cccs2)C=NN1C | false | CC1CCC(C2CCCC2)CC1C | C1=NNCCN1c1cccs1 | 195.291 | 57.382 | 1.8317 | 4 | 0 | 26 | 18.84 |
C=C1NS(=O)(=O)C2(COC1C2)C=O | C=C1NS(=O)(=O)C2(C=O)COC1C2 | false | CCC12CCC(C1)C(C)CC2(C)C | C=C1NS(=O)(=O)C2COC1C2 | 203.219 | 44.3475 | -0.8403 | 4 | 1 | 22 | 72.47 |
CCNCCC1(CN1C)S(N)(=O)=O | CCNCCC1(S(N)(=O)=O)CN1C | false | CCCCCC1(C(C)(C)C)CC1C | C1CN1 | 207.299 | 51.6289 | -1.0838 | 4 | 2 | 30 | 75.2 |
OC1CC(=C)C2C1NC(=S)N2C=O | C=C1CC(O)C2NC(=S)N(C=O)C12 | false | CCC1C(C)CC2C(C)CC(C)C12 | C=C1CCC2NC(=S)NC12 | 198.247 | 50.9765 | -0.6091 | 3 | 2 | 23 | 52.57 |
CC1(C)C(OC1=O)C1=C(N)SN=N1 | CC1(C)C(=O)OC1c1nnsc1N | false | CC1CCCC1C1CC(C)C1(C)C | O=C1CC(c2csnn2)O1 | 199.235 | 46.9354 | 0.7444 | 6 | 1 | 22 | 78.1 |
CC1CN=CN(O)C2=CC=C(C1)S2 | CC1CN=CN(O)c2ccc(s2)C1 | false | CC1CCCC(C)C2CCC(C1)C2 | C1=NCCCc2ccc(s2)N1 | 196.275 | 54.8115 | 2.1642 | 4 | 1 | 25 | 35.83 |
CCC1CCC2=C1C(=CS2)C(C)=O | CCC1CCc2scc(C(C)=O)c21 | false | CCC1CCC2CCC(C(C)C)C12 | c1cc2c(s1)CCC2 | 194.299 | 55.6765 | 3.3905 | 2 | 0 | 27 | 17.07 |
NC(=N)C1NC2=NSC=C2C2OC12 | N=C(N)C1Nc2nscc2C2OC12 | false | CC(C)C1CC2CCCC2C2CC12 | c1snc2c1C1OC1CN2 | 196.235 | 49.0528 | 0.31307 | 5 | 3 | 21 | 87.32 |
CCN(C(N)=S)C1=C(C)CN=CN1 | CCN(C(N)=S)C1=C(C)CN=CN1 | true | CCC(C(C)C)C1CCCCC1C | C1=CNC=NC1 | 198.295 | 58.3601 | 0.4149 | 3 | 2 | 27 | 53.65 |
CCOC1=C(SN=C1NC)C(O)=O | CCOc1c(NC)nsc1C(=O)O | false | CCCC1C(CC)CCC1C(C)C | c1cnsc1 | 202.235 | 49.789 | 1.2817 | 5 | 2 | 23 | 71.45 |
CC1=CC=C2C=CC3(CC3)C2=C1Cl | Cc1ccc2c(c1Cl)C1(C=C2)CC1 | false | CC1CCC2CCC3(CC3)C2C1C | C1=CC2(CC2)c2ccccc21 | 190.673 | 56.135 | 3.70682 | 0 | 0 | 24 | 0 |
OC12CC1(CC=C)CCNS2(=O)=O | C=CCC12CCNS(=O)(=O)C1(O)C2 | false | CCCC12CCCC(C)(C)C1(C)C2 | O=S1(=O)NCCC2CC21 | 203.263 | 48.3533 | -0.0357 | 3 | 2 | 26 | 66.4 |
OC1=CC(Cl)=C(OC2CCC=C2)S1 | Oc1cc(Cl)c(OC2C=CCC2)s1 | false | CC1CC(C)C(CC2CCCC2)C1 | C1=CC(Oc2cccs2)CC1 | 216.689 | 53.7838 | 3.2045 | 3 | 1 | 22 | 29.46 |
OC1C=CN=CNCC2=C1N=CS2 | OC1C=CN=CNCc2scnc21 | false | CC1CCCCCCC2CCCC12 | C1=CN=CNCc2scnc2C1 | 195.247 | 51.5455 | 0.8217 | 5 | 2 | 22 | 57.51 |
CC(C)(O)C=C1CCNC(=S)N1O | CC(C)(O)C=C1CCNC(=S)N1O | true | CC1CCCC(CC(C)(C)C)C1C | C=C1CCNC(=S)N1 | 202.279 | 53.224 | 0.6106 | 3 | 3 | 27 | 55.73 |
CC1C=C(C#N)C2=C1C(=O)SN2C | CC1C=C(C#N)c2c1c(=O)sn2C | false | CCC1CC(C)C2C(C)CC(C)C12 | O=c1s[nH]c2c1CC=C2 | 192.243 | 51.565 | 1.47088 | 4 | 0 | 21 | 45.79 |
S=C1N2CC2C2C3NC3C3CN3N12 | S=C1N2CC2C2C3NC3C3CN3N12 | true | CC1C2CC2C2C3CC3C3CC3C12 | S=C1N2CC2C2C3NC3C3CN3N12 | 194.263 | 49.9247 | -1.4071 | 3 | 1 | 23 | 31.2 |
CC#CCC(C)C1=CSC(O1)=NO | CC#CCC(C)c1csc(=NO)o1 | false | CCCCC(C)C1CCC(CC)C1 | N=c1occs1 | 197.259 | 50.4165 | 2.1479 | 4 | 1 | 24 | 45.73 |
CC(C=O)C1=C2C(C)=CCC2=CS1 | CC1=CCc2csc(C(C)C=O)c21 | false | CCC(C)C1CCC2CCC(C)C21 | C1=Cc2cscc2C1 | 192.283 | 56.153 | 3.0099 | 2 | 0 | 25 | 17.07 |
CN1CC2(CC2S(=O)(=O)N1)C1CN1 | CN1CC2(C3CN3)CC2S(=O)(=O)N1 | false | CC1CC(C)(C)C2CC2(C2CC2)C1 | O=S1(=O)NNCC2(C3CN3)CC21 | 203.267 | 47.3142 | -1.5033 | 4 | 2 | 26 | 71.35 |
COC(=O)CN=C1CS(=O)(=O)NN1 | COC(=O)CN=C1CS(=O)(=O)NN1 | true | CCC(C)CCC1CCC(C)(C)C1 | N=C1CS(=O)(=O)NN1 | 207.211 | 44.3762 | -2.0045 | 5 | 2 | 22 | 96.86 |
CNCC1=NC(=CO1)S(=O)(=O)NO | CNCc1nc(S(=O)(=O)NO)co1 | false | CCCC1CCC(C(C)(C)CC)C1 | c1cocn1 | 207.211 | 41.3747 | -0.9385 | 6 | 3 | 22 | 104.46 |
COS(=O)(=O)C=CC1=CCN=C1N | COS(=O)(=O)C=CC1=CCN=C1N | true | CCC(C)(C)CCC1CCCC1C | C1=CCN=C1 | 202.235 | 49.6412 | -0.2265 | 5 | 1 | 23 | 81.75 |
CN1C2C(NCC2=O)C(=C)S1(=O)=O | C=C1C2NCC(=O)C2N(C)S1(=O)=O | false | CC1CCC2C1C(C)C(C)(C)C2C | C=C1C2NCC(=O)C2NS1(=O)=O | 202.235 | 46.4085 | -1.3152 | 4 | 1 | 23 | 66.48 |
CCC1NC1(C)C=CN(O)C(N)=S | CCC1NC1(C)C=CN(O)C(N)=S | true | CCC1CC1(C)CCC(C)C(C)C | C1CN1 | 201.295 | 55.1706 | 0.5754 | 3 | 3 | 28 | 71.43 |
N=C1NC(=S)N2CC=CCOCC12 | N=C1NC(=S)N2CC=CCOCC12 | true | CC1CC(C)C2CCCCCCC12 | N=C1NC(=S)N2CC=CCOCC12 | 197.263 | 53.9134 | 0.10877 | 3 | 2 | 24 | 48.35 |
CC=CC1=CCC2=NC(=O)SN2O1 | CC=CC1=CCc2nc(=O)sn2O1 | false | CCCC1CCC2CC(C)CC2C1 | O=c1nc2n(s1)OC=CC2 | 196.231 | 49.555 | 0.7495 | 5 | 0 | 21 | 44.12 |
C=CCN1CCC2=C(C=N1)N=NS2 | C=CCN1CCc2snnc2C=N1 | false | CCCC1CCC2CCCC2CC1 | C1=NNCCc2snnc21 | 194.263 | 52.977 | 0.9161 | 5 | 0 | 23 | 41.38 |
CCC1(O)C2OC(C)CS(=O)(=O)C12 | CCC1(O)C2OC(C)CS(=O)(=O)C21 | false | CCC1(C)C2CC(C)CC(C)(C)C21 | O=S1(=O)CCOC2CC21 | 206.263 | 47.1506 | -0.2882 | 4 | 1 | 27 | 63.6 |
NC1=C(C(=O)NO1)C1=CNC=C1Cl | Nc1o[nH]c(=O)c1-c1c[nH]cc1Cl | false | CC1CCCC1C1C(C)CCC1C | O=c1[nH]occ1-c1cc[nH]c1 | 199.597 | 48.5378 | 1.1986 | 3 | 3 | 19 | 87.81 |
CN=CN1CC2=CSC(=O)N2C1=C | C=C1N(C=NC)Cc2csc(=O)n21 | false | CCCC1CC2CCC(C)C2C1C | C=C1NCc2csc(=O)n21 | 195.247 | 53.868 | 0.8117 | 4 | 0 | 22 | 37.6 |
CC1CC(OS1(=O)=O)C#CC(C)=O | CC(=O)C#CC1CC(C)S(=O)(=O)O1 | false | CC(C)CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCO1 | 202.231 | 46.3288 | 0.086 | 4 | 0 | 23 | 60.44 |
O=C1NC=CC(=O)C2N1CS2(=O)=O | O=C1C=CNC(=O)N2CS(=O)(=O)C12 | false | CC1CCCC(C)C2C1CC2(C)C | O=C1C=CNC(=O)N2CS(=O)(=O)C12 | 202.191 | 42.0925 | -1.1936 | 4 | 1 | 19 | 83.55 |
CN1C(=S)NC2C3CC3C1(C)C2=O | CN1C(=S)NC2C(=O)C1(C)C1CC21 | false | CC1CC2C3CC3C(C)(C1C)C2C | O=C1C2NC(=S)NC1C1CC21 | 196.275 | 52.2937 | 0.1524 | 2 | 1 | 25 | 32.34 |
CC1=CC2C(C1OS2(=O)=O)N1CC1 | CC1=CC2C(N3CC3)C1OS2(=O)=O | false | CC1CC2C(C3CC3)C1CC2(C)C | O=S1(=O)OC2C=CC1C2N1CC1 | 201.247 | 46.6988 | -0.2723 | 4 | 0 | 24 | 46.38 |
O=S1(=O)CCOC2=NNCC12C#C | C#CC12CNN=C1OCCS2(=O)=O | false | CCC12CCCC1CCCC2(C)C | O=S1(=O)CCOC2=NNCC21 | 200.219 | 46.7405 | -1.2799 | 5 | 1 | 21 | 67.76 |
CN1C2CC2CNN2C(=O)SC=C12 | CN1c2csc(=O)n2NCC2CC21 | false | CC1CCC2C(C)C3CC3CCC12 | O=c1scc2n1NCC1CC1N2 | 197.263 | 53.1047 | 0.2916 | 5 | 1 | 24 | 37.27 |
CC(CN)C(C)NS(=O)(=O)C1CC1 | CC(CN)C(C)NS(=O)(=O)C1CC1 | true | CCC(C)C(C)CC(C)(C)C1CC1 | C1CC1 | 206.311 | 52.7579 | 0.0515 | 3 | 2 | 31 | 72.19 |
O=C1CCC2=CS(=O)(=O)OC3CC123 | O=C1CCC2=CS(=O)(=O)OC3CC123 | true | CC1CCC2CC(C)(C)CC3CC123 | O=C1CCC2=CS(=O)(=O)OC3CC123 | 200.215 | 43.1668 | 0.3519 | 4 | 0 | 21 | 60.44 |
NC1CCC2CN(O)S(=O)(=O)C12N | NC1CCC2CN(O)S(=O)(=O)C12N | true | CC1CC2CCC(C)C2(C)C1(C)C | O=S1(=O)NCC2CCCC21 | 207.255 | 45.0301 | -1.5867 | 5 | 3 | 26 | 109.65 |
NC1(C2CC1C=CO2)C1=NC=NS1 | NC1(c2ncns2)C2C=COC1C2 | false | CC1(C2CCCC2)C2CCCC1C2 | C1=CC2CC(O1)C2c1ncns1 | 195.247 | 47.8944 | 0.6245 | 5 | 1 | 22 | 61.03 |
CC1C=CN(C(C)C1=NN)C(N)=S | CC1C=CN(C(N)=S)C(C)C1=NN | false | CCC1C(C)CCC(C(C)C)C1C | N=C1CC=CNC1 | 198.295 | 58.0128 | 0.3986 | 3 | 2 | 27 | 67.64 |
CN1CC(C=C)S(=O)(=O)CC(=C)C1 | C=CC1CN(C)CC(=C)CS1(=O)=O | false | CCC1CC(C)CC(C)CC1(C)C | C=C1CNCCS(=O)(=O)C1 | 201.291 | 54.4088 | 0.4574 | 3 | 0 | 28 | 37.38 |
OS(=O)(=O)C1=CC2C=NNC2CC1 | O=S(=O)(O)C1=CC2C=NNC2CC1 | false | CC(C)(C)C1CCC2CCCC2C1 | C1=CC2C=NNC2CC1 | 202.235 | 47.7713 | 0.1257 | 4 | 2 | 23 | 78.76 |
CC12C(N)C1C(N)C1=CSC(=N)N21 | CC12C(N)C1C(N)c1csc(=N)n12 | false | CC1CCC2C(C)C3C(C)C3(C)C12 | N=c1scc2n1C1CC1C2 | 196.279 | 50.2055 | -0.28523 | 5 | 3 | 25 | 80.82 |
CC1CC23NC1C(NN=C2)S3(=O)=O | CC1CC23C=NNC(C1N2)S3(=O)=O | false | CC1CC23CCCC(C1C2)C3(C)C | O=S1(=O)C2NN=CC13CCC2N3 | 201.251 | 47.7712 | -0.9758 | 5 | 2 | 24 | 70.56 |
OC1=C2C=CC(Cl)=C1C1=CCC=C21 | Oc1c2ccc(Cl)c1C1=CCC=C12 | false | CC1CCC2C(C)C1C1CCCC21 | C1=C2C(=CC1)c1cccc2c1 | 190.629 | 53.6878 | 3.2297 | 1 | 1 | 20 | 20.23 |
CC(=C)C1=C(C(=C)C#C)C(=O)SN1 | C#CC(=C)c1c(C(=C)C)[nH]sc1=O | false | CCC(C)C1C(C)CCC1C(C)C | O=c1cc[nH]s1 | 191.255 | 57.5147 | 2.1159 | 2 | 1 | 22 | 32.86 |
OCC1C(O)CCC1C1=CSN=C1 | OCC1C(O)CCC1c1cnsc1 | false | CCC1C(C)CCC1C1CCCC1 | c1nscc1C1CCCC1 | 199.275 | 50.6716 | 0.9899 | 4 | 2 | 26 | 53.35 |
OC1COC2=C(C3NC13)C(Cl)=CS2 | OC1COc2scc(Cl)c2C2NC12 | false | CC1CCC2CCC(C)C2C2CC12 | c1cc2c(s1)OCCC1NC21 | 217.677 | 50.4955 | 1.1677 | 4 | 2 | 21 | 51.4 |
C=CS(=O)(=O)C1=NC=C(CC#N)S1 | C=CS(=O)(=O)c1ncc(CC#N)s1 | false | CCCC1CCC(C(C)(C)CC)C1 | c1cscn1 | 214.271 | 48.8138 | 1.12638 | 5 | 0 | 19 | 70.82 |
CC1OS(=O)(=O)C(C)NC1CC=C | C=CCC1NC(C)S(=O)(=O)OC1C | false | CCCC1CC(C)C(C)(C)CC1C | O=S1(=O)CNCCO1 | 205.279 | 50.6665 | 0.6152 | 4 | 1 | 28 | 55.4 |
CN1CC(C=C)N(C)N=CNC1=S | C=CC1CN(C)C(=S)NC=NN1C | false | CCC1CC(C)C(C)CCCC1C | S=C1NC=NNCCN1 | 198.295 | 58.6037 | 0.236 | 3 | 1 | 27 | 30.87 |
CCN1SC=C(C(NC)C=O)C1=N | CCn1scc(C(C=O)NC)c1=N | false | CCC1CCC(C(CC)CC)C1C | N=c1ccs[nH]1 | 199.279 | 51.7024 | 0.50837 | 5 | 2 | 26 | 57.88 |
CC1OC(=N)NC2=C(N=CS2)C1C | CC1OC(=N)Nc2scnc2C1C | false | CC1CC(C)C(C)C2CCCC2C1 | N=C1Nc2scnc2CCO1 | 197.263 | 52.4254 | 2.01197 | 4 | 2 | 24 | 58 |
OC1=CSC2=C1C1C(=O)CC1(O)C2 | O=C1CC2(O)Cc3scc(O)c3C12 | false | CC1CCC2CC3(C)CC(C)C3C12 | O=C1CC2Cc3sccc3C12 | 196.227 | 47.0026 | 0.7973 | 4 | 2 | 21 | 57.53 |
ClC1=CNC=C1C1C2CN2CC1=O | O=C1CN2CC2C1c1c[nH]cc1Cl | false | CC1CCCC1C1C(C)CC2CC21 | O=C1CN2CC2C1c1cc[nH]c1 | 196.637 | 48.9117 | 1.0186 | 2 | 1 | 22 | 35.87 |
CC1CC2(CNCC12N)S(N)(=O)=O | CC1CC2(S(N)(=O)=O)CNCC12N | false | CC1CC2(C(C)(C)C)CCCC12C | C1CC2CNCC12 | 205.283 | 49.4073 | -1.6458 | 4 | 3 | 28 | 98.21 |
CC1(C)C2N1C(CO)=NNS2(=O)=O | CC1(C)C2N1C(CO)=NNS2(=O)=O | true | CCC1CCC(C)(C)C2C1C2(C)C | O=S1(=O)NN=CN2CC21 | 205.239 | 46.2823 | -1.3545 | 5 | 2 | 24 | 81.77 |
ClC1=C(SN=C1)C12CN1CCOC2 | Clc1cnsc1C12COCCN1C2 | false | CC1CCCC1C12CCCCC1C2 | c1cc(C23COCCN2C3)sn1 | 216.693 | 51.194 | 1.3376 | 4 | 0 | 22 | 25.13 |
CC1=CC(OC2=CC=NS2)=CN1O | Cc1cc(Oc2ccns2)cn1O | false | CC1CC(CC2CCCC2)CC1C | c1cc(Oc2cc[nH]c2)sn1 | 196.231 | 48.5415 | 2.28262 | 5 | 1 | 21 | 47.28 |
O=S(=O)(OCC#C)C=C1NC=NN1 | C#CCOS(=O)(=O)C=C1NC=NN1 | false | CCCCC(C)(C)CC1CCCC1 | C=C1NC=NN1 | 201.207 | 46.5512 | -1.099 | 6 | 2 | 20 | 79.79 |
CC(=O)OC1=CC2=C(N=CS2)C1N | CC(=O)OC1=Cc2scnc2C1N | false | CC(C)CC1CC2CCCC2C1C | C1=Cc2scnc2C1 | 196.231 | 48.7854 | 1.0605 | 5 | 1 | 21 | 65.21 |
CC1C=NOC2C=NNC2S1(=O)=O | CC1C=NOC2C=NNC2S1(=O)=O | true | CC1CCCC2CCCC2C1(C)C | O=S1(=O)CC=NOC2C=NNC21 | 203.223 | 47.1625 | -0.9106 | 6 | 1 | 22 | 80.12 |
CCNC(C#C)C1=NC=C(Cl)C=N1 | C#CC(NCC)c1ncc(Cl)cn1 | false | CCCC(CC)C1CCC(C)CC1 | c1cncnc1 | 195.653 | 52.2927 | 1.4138 | 3 | 1 | 23 | 37.81 |
CCC=CC1(O)C(C)(O)CS1(=O)=O | CCC=CC1(O)C(C)(O)CS1(=O)=O | true | CCCCC1(C)C(C)(C)CC1(C)C | O=S1(=O)CCC1 | 206.263 | 48.7914 | -0.1794 | 4 | 2 | 27 | 74.6 |
CCC1(O)C=CN(C(C)=C)S1(=O)=O | C=C(C)N1C=CC(O)(CC)S1(=O)=O | false | CCC1(C)CCC(C(C)C)C1(C)C | O=S1(=O)CC=CN1 | 203.263 | 49.9536 | 0.7777 | 3 | 1 | 26 | 57.61 |
CCC1N2NS(=O)(=O)C(OC)C12C | CCC1N2NS(=O)(=O)C(OC)C12C | true | CCC1C2CC(C)(C)C(CC)C12C | O=S1(=O)CC2CN2N1 | 206.267 | 47.1755 | -0.3402 | 4 | 1 | 27 | 58.41 |
CC1N=C(OC2=NSC=N2)N2CC12 | CC1N=C(Oc2ncsn2)N2CC12 | false | CC1CC(CC2CCCC2)C2CC12 | c1nc(OC2=NCC3CN23)ns1 | 196.235 | 47.928 | 0.3592 | 6 | 0 | 21 | 50.38 |
CC1=CC(C=C)N(NC=N1)C(N)=S | C=CC1C=C(C)N=CNN1C(N)=S | false | CCC1CC(C)CCCC1C(C)C | C1=CN=CNNC1 | 196.279 | 57.9941 | 0.5369 | 3 | 2 | 25 | 53.65 |
OC1CCCN=C2NC(=S)N3CC123 | OC1CCCN=C2NC(=S)N3CC213 | false | CC1CC2CCCCC(C)C23CC13 | S=C1NC2=NCCCCC23CN13 | 197.263 | 52.7135 | -0.5179 | 3 | 2 | 24 | 47.63 |
CC1NS(=O)(=O)CC(C)(C)C1C#C | C#CC1C(C)NS(=O)(=O)CC1(C)C | false | CCC1C(C)CC(C)(C)CC1(C)C | O=S1(=O)CCCCN1 | 201.291 | 52.4885 | 0.5835 | 2 | 1 | 28 | 46.17 |
CNC(=S)NC(=O)C=CC(=O)C=C | C=CC(=O)C=CC(=O)NC(=S)NC | false | CCC(C)CCC(C)CC(C)CC | 198.247 | 54.1444 | -0.0818 | 3 | 2 | 23 | 58.2 | |
CC1=NSN=C1OCC(=NN)C#C | C#CC(COc1nsnc1C)=NN | false | CCC(CC)CCC1CCCC1C | c1cnsn1 | 196.235 | 50.5964 | 0.17322 | 6 | 1 | 21 | 73.39 |
CNC1C(=O)NC(=C1C)S(O)(=O)=O | CNC1C(=O)NC(S(=O)(=O)O)=C1C | false | CCC1C(C)CC(C(C)(C)C)C1C | O=C1CC=CN1 | 206.223 | 45.239 | -1.1765 | 4 | 3 | 23 | 95.5 |
CC1=CC(NCCC2CN2)=C(C)S1 | Cc1cc(NCCC2CN2)c(C)s1 | false | CC1CC(C)C(CCCC2CC2)C1 | c1cc(NCCC2CN2)cs1 | 196.319 | 58.6904 | 2.13874 | 3 | 2 | 29 | 33.97 |
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