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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=C(C2=NSC=C2O1)C(C)(C)O | Cc1oc2csnc2c1C(C)(C)O | false | CC1CC2CCCC2C1C(C)(C)C | c1cc2nscc2o1 | 197.259 | 51.8678 | 2.42512 | 4 | 1 | 24 | 46.26 |
ClC1=CNC=C1NC12CC1NCC2 | Clc1c[nH]cc1NC12CCNC1C2 | false | CC1CCCC1CC12CCCC1C2 | c1cc(NC23CCNC2C3)c[nH]1 | 197.669 | 53.1811 | 1.5844 | 2 | 3 | 25 | 39.85 |
N#CC1C2CNCC3=C(N=NS3)C12 | N#CC1C2CNCc3snnc3C12 | false | CCC1C2CCCC3CCCC3C12 | C1NCC2CC2c2nnsc21 | 192.247 | 46.9497 | 0.49448 | 5 | 1 | 21 | 61.6 |
NC1=CC=CN1N=CC1=CSC=C1 | Nc1cccn1N=Cc1ccsc1 | false | CC1CCCC1CCC1CCCC1 | C(=Nn1cccc1)c1ccsc1 | 191.259 | 56.1554 | 2.014 | 4 | 1 | 22 | 43.31 |
CC1(N)CCC=C(C1O)S(O)(=O)=O | CC1(N)CCC=C(S(=O)(=O)O)C1O | false | CC1C(C(C)(C)C)CCCC1(C)C | C1=CCCCC1 | 207.251 | 47.4648 | -0.3698 | 4 | 3 | 26 | 100.62 |
C=CCCNS(=O)(=O)C=CCC#C | C#CCC=CS(=O)(=O)NCCC=C | false | CCCCCC(C)(C)CCCCC | 199.275 | 54.3265 | 1.0189 | 2 | 1 | 26 | 46.17 | |
CC1CC2CC(OC12)=CS(N)(=O)=O | CC1CC2CC(=CS(N)(=O)=O)OC12 | false | CC1CC2CC(CC(C)(C)C)CC12 | C=C1CC2CCC2O1 | 203.263 | 47.9512 | 0.5612 | 3 | 1 | 26 | 69.39 |
CC1(CO)CC(CC2=NC=CS2)C1 | CC1(CO)CC(Cc2nccs2)C1 | false | CCC1(C)CC(CC2CCCC2)C1 | c1csc(CC2CCC2)n1 | 197.303 | 53.7348 | 2.0942 | 3 | 1 | 28 | 33.12 |
O=CCC1=CC=CC2=C(O1)SC=C2 | O=CCC1=CC=Cc2ccsc2O1 | false | CCCC1CCCC2CCCC2C1 | C1=COc2sccc2C=C1 | 192.239 | 52.745 | 2.6266 | 3 | 0 | 21 | 26.3 |
CCCN=C1N(C)SC=C1CCN | CCCN=c1c(CCN)csn1C | false | CCCCC1C(C)CCC1CCC | N=c1ccs[nH]1 | 199.323 | 56.7694 | 0.8985 | 4 | 1 | 30 | 43.31 |
OCC(C=O)=CNS(=O)(=O)N1CC1 | O=CC(=CNS(=O)(=O)N1CC1)CO | false | CCC(CC)CCC(C)(C)C1CC1 | C1CN1 | 206.223 | 44.8613 | -1.7885 | 4 | 2 | 23 | 86.48 |
CC1OC2=CSN=C2C1NNC=O | CC1Oc2csnc2C1NNC=O | false | CCCCC1C(C)CC2CCCC21 | c1snc2c1OCC2 | 199.235 | 47.2804 | 0.2157 | 5 | 2 | 22 | 63.25 |
CCN(CCO)N=C1ON=C(C)S1 | CCN(CCO)N=c1onc(C)s1 | false | CCCC(CC)CC1CCC(C)C1 | N=c1oncs1 | 203.267 | 49.0128 | 0.17442 | 6 | 1 | 26 | 61.86 |
CN1N=CCOC(=C1C)S(N)(=O)=O | CC1=C(S(N)(=O)=O)OCC=NN1C | false | CC1CCCCC(C(C)(C)C)C1C | C1=COCC=NN1 | 205.239 | 48.0142 | -0.5883 | 5 | 1 | 24 | 84.99 |
CCCNC(C)(CO)C1=NC=NS1 | CCCNC(C)(CO)c1ncns1 | false | CCCCC(C)(CC)C1CCCC1 | c1ncsn1 | 201.295 | 52.6405 | 0.7452 | 5 | 2 | 28 | 58.04 |
NC1C2CCC1N2C1=NC(=O)NS1 | NC1C2CCC1N2c1nc(=O)[nH]s1 | false | CC1CCC(C2C3CCC2C3C)C1 | O=c1nc(N2C3CCC2C3)s[nH]1 | 198.251 | 49.9991 | -0.4903 | 5 | 2 | 23 | 75.01 |
O=S1(=O)CC2C3NC(C3CC#C)C12 | C#CCC1C2NC1C1C2CS1(=O)=O | false | CCCC1C2CC1C1C2CC1(C)C | O=S1(=O)CC2C3CC(N3)C21 | 197.259 | 48.7165 | -0.6069 | 3 | 1 | 24 | 46.17 |
O=S1(=O)CC2OC=CC22CCOC12 | O=S1(=O)CC2OC=CC23CCOC31 | false | CC1(C)CC2CCCC23CCCC13 | O=S1(=O)CC2OC=CC23CCOC31 | 202.231 | 44.5898 | 0.0601 | 4 | 0 | 23 | 52.6 |
CC(C=N)C1=C(N)SC=C1[N+]([O-])=O | CC(C=N)c1c([N+](=O)[O-])csc1N | false | CCC(C)C1C(C)CCC1C(C)C | c1ccsc1 | 199.235 | 52.5845 | 1.99157 | 5 | 2 | 22 | 93.01 |
CN(NC1=C2CC(=O)C2=CS1)C=N | CN(C=N)Nc1scc2c1CC2=O | false | CCC(C)CC1CCC2C(C)CC12 | O=C1Cc2cscc21 | 195.247 | 52.5229 | 1.35267 | 4 | 2 | 22 | 56.19 |
COC1=C2C(=C)C(NC2=CS1)C=O | C=C1c2c(csc2OC)NC1C=O | false | CCC1CC2CCC(CC)C2C1C | C=C1CNc2cscc21 | 195.243 | 53.3797 | 1.7629 | 4 | 1 | 22 | 38.33 |
CC1C2(C)NC(=S)N(C)CC12C=O | CC1C2(C=O)CN(C)C(=S)NC12C | false | CCC12CC(C)C(C)CC1(C)C2C | S=C1NCC2CC2N1 | 198.291 | 54.4297 | 0.4 | 2 | 1 | 27 | 32.34 |
CC(CCO)CC1=NN(N)SC1=O | CC(CCO)Cc1nn(N)sc1=O | false | CCCC(C)CC1CC(C)CC1C | O=c1cn[nH]s1 | 203.267 | 51.0952 | -0.4204 | 6 | 2 | 26 | 81.14 |
CC=C(C=O)C1=CSN=C1CC#N | CC=C(C=O)c1csnc1CC#N | false | CCCC1CCCC1C(CC)CC | c1cnsc1 | 192.243 | 51.146 | 1.81138 | 4 | 0 | 21 | 53.75 |
CC1CC=CC11CC2=C(O1)SC=C2 | CC1CC=CC12Cc1ccsc1O2 | false | CC1CCCC12CC1CCCC1C2 | C1=CC2(CC1)Cc1ccsc1O2 | 192.283 | 54.303 | 3.0178 | 2 | 0 | 25 | 9.23 |
CC1OCC1OC1=CSC(C=C)=N1 | C=Cc1nc(OC2COC2C)cs1 | false | CCC1CCC(CC2CCC2C)C1 | c1nc(OC2COC2)cs1 | 197.259 | 52.035 | 1.9522 | 4 | 0 | 24 | 31.35 |
ON1SC2=C(CCOC3CC23)C1=N | N=c1c2c(sn1O)C1CC1OCC2 | false | CC1CC2C3CC3CCCC2C1C | N=c1[nH]sc2c1CCOC1CC21 | 198.247 | 46.1502 | 0.69497 | 5 | 2 | 23 | 58.24 |
OCCN1C(=N)CN(CC=C)C1=S | C=CCN1CC(=N)N(CCO)C1=S | false | CCCC1CC(C)C(CCC)C1C | N=C1CNC(=S)N1 | 199.279 | 55.8865 | 0.04447 | 3 | 2 | 26 | 50.56 |
CC1ON=C2NOC3=C(C=NS3)C12 | CC1ON=C2NOc3sncc3C21 | false | CC1CCC2CCC3CCCC3C12 | c1nsc2c1C1CON=C1NO2 | 197.219 | 46.6007 | 0.8559 | 6 | 1 | 20 | 55.74 |
CC1N(CCO)C(=S)N(N)C1(C)C | CC1N(CCO)C(=S)N(N)C1(C)C | true | CCCC1C(C)C(C)C(C)(C)C1C | S=C1NCCN1 | 203.311 | 55.9572 | -0.078 | 3 | 2 | 30 | 52.73 |
CC1C2CC(=N)NC2C(O)S1(=O)=O | CC1C2CC(=N)NC2C(O)S1(=O)=O | true | CC1CC2C(C1)C(C)C(C)(C)C2C | N=C1CC2CS(=O)(=O)CC2N1 | 204.251 | 47.146 | -0.92293 | 4 | 3 | 25 | 90.25 |
CN(C)C1=C(O)C2=C(SC(C)=C2)S1 | Cc1cc2c(O)c(N(C)C)sc2s1 | false | CC1CC2CC(C(C)C)C(C)C2C1 | c1cc2ccsc2s1 | 213.327 | 60.4308 | 3.04282 | 4 | 1 | 24 | 23.47 |
NC(=S)NCC(=O)C(=O)CCC#C | C#CCCC(=O)C(=O)CNC(N)=S | false | CCCCC(C)C(C)CCC(C)C | 198.247 | 52.8691 | -0.6288 | 3 | 2 | 23 | 72.19 | |
CCCC1OCC(N=CN)S1(=O)=O | CCCC1OCC(N=CN)S1(=O)=O | true | CCCC1CCC(CCC)C1(C)C | O=S1(=O)CCOC1 | 206.267 | 50.0352 | -0.1293 | 4 | 1 | 27 | 81.75 |
CCC1=C2N(NC)C(=N)SC2=CS1 | CCc1scc2sc(=N)n(NC)c12 | false | CCC1CCC2CC(C)C(CC)C12 | N=c1[nH]c2cscc2s1 | 213.331 | 58.2094 | 1.97947 | 5 | 2 | 24 | 40.81 |
CCN1CC(CC1=N)C1=CSC=N1 | CCN1CC(c2cscn2)CC1=N | false | CCC1CC(C2CCCC2)CC1C | N=C1CC(c2cscn2)CN1 | 195.291 | 54.4457 | 1.92957 | 3 | 1 | 26 | 39.98 |
CC1C(C2CC2)C1N1CCNC1=S | CC1C(C2CC2)C1N1CCNC1=S | true | CC1CCCC1C1C(C)C1C1CC1 | S=C1NCCN1C1CC1C1CC1 | 196.319 | 56.4727 | 1.221 | 1 | 1 | 29 | 15.27 |
CC(C)(C)C(=O)NC1=CSC(=O)S1 | CC(C)(C)C(=O)Nc1csc(=O)s1 | false | CC1CCC(CC(C)C(C)(C)C)C1 | O=c1sccs1 | 217.315 | 56.5507 | 2.1544 | 4 | 1 | 24 | 46.17 |
OC1C2CN=C3N2C1C1=CSN=C31 | OC1C2CN=C3c4nscc4C1N32 | false | CC1C2CCC3C4CCCC4C1C23 | c1snc2c1C1CC3CN=C2N31 | 193.231 | 47.8928 | 0.0031 | 5 | 1 | 20 | 48.72 |
CC1=CC2=C(NN=C(C)C2=NN)S1 | Cc1cc2c(=NN)c(C)n[nH]c2s1 | false | CCC1C(C)CCC2CC(C)CC21 | N=c1cn[nH]c2sccc12 | 194.263 | 53.1951 | 1.01564 | 4 | 2 | 23 | 67.06 |
OC1CS(=O)(=O)C=CC2OC1C=C2 | O=S1(=O)C=CC2C=CC(O2)C(O)C1 | false | CC1CC(C)(C)CCC2CCC1C2 | O=S1(=O)C=CC2C=CC(CC1)O2 | 202.231 | 46.7346 | -0.387 | 4 | 1 | 23 | 63.6 |
CCC1C(NS1(=O)=O)C(C)(O)C=O | CCC1C(C(C)(O)C=O)NS1(=O)=O | false | CCC1C(C(C)(C)CC)CC1(C)C | O=S1(=O)CCN1 | 207.251 | 46.6103 | -0.9835 | 4 | 2 | 26 | 83.47 |
CC1=NOCC11CS(=O)(=O)NC1=C | C=C1NS(=O)(=O)CC12CON=C2C | false | CC1CCCC12CC(C)(C)CC2C | C=C1NS(=O)(=O)CC12C=NOC2 | 202.235 | 47.5565 | -0.1744 | 4 | 1 | 23 | 67.76 |
O=S1(=O)CCCC(C1)(C#N)N1CC1 | N#CC1(N2CC2)CCCS(=O)(=O)C1 | false | CCC1(C2CC2)CCCC(C)(C)C1 | O=S1(=O)CCCC(N2CC2)C1 | 200.263 | 47.8048 | -0.22702 | 4 | 0 | 25 | 60.94 |
COC12CC(N)(C1)C1=C(C2)C=CS1 | COC12Cc3ccsc3C(N)(C1)C2 | false | CCC12CC3CCCC3C(C)(C1)C2 | c1cc2c(s1)C1CC(C2)C1 | 195.287 | 52.8624 | 1.6372 | 3 | 1 | 26 | 35.25 |
CC1(O)C(CC2=C1NC=C2Cl)C=O | CC1(O)c2[nH]cc(Cl)c2CC1C=O | false | CCC1CC2C(C)CCC2C1(C)C | c1cc2c([nH]1)CCC2 | 199.637 | 48.6315 | 1.2468 | 2 | 2 | 23 | 53.09 |
CN(C=NC(C)=O)C1=CN=C(N)S1 | CC(=O)N=CN(C)c1cnc(N)s1 | false | CC(C)CCC(C)C1CCC(C)C1 | c1cscn1 | 198.251 | 54.1024 | 0.7363 | 4 | 1 | 23 | 71.58 |
CC1=C2CC(=O)OC2S(=O)(=O)CC1 | CC1=C2CC(=O)OC2S(=O)(=O)CC1 | true | CC1CC2C(C)CCC(C)(C)C2C1 | O=C1CC2=CCCS(=O)(=O)C2O1 | 202.231 | 45.6008 | 0.3944 | 4 | 0 | 23 | 60.44 |
CC(C)C1=CCCNC2=NSC=C12 | CC(C)C1=CCCNc2nscc21 | false | CC(C)C1CCCCC2CCCC21 | C1=Cc2csnc2NCC1 | 194.303 | 58.0357 | 2.9981 | 3 | 1 | 27 | 24.92 |
ON=C1C2CCC3C1NS(=O)(=O)C23 | O=S1(=O)NC2C(=NO)C3CCC2C31 | false | CCC1C2CC(C)(C)C3C1CCC23 | N=C1C2CCC3C1NS(=O)(=O)C23 | 202.235 | 45.067 | -0.4734 | 4 | 2 | 23 | 78.76 |
CCCC1CC(=O)C2=CSC(=N)N12 | CCCC1CC(=O)c2csc(=N)n21 | false | CCCC1CC(C)C2CCC(C)C12 | N=c1scc2n1CCC2=O | 196.275 | 51.0562 | 1.95667 | 4 | 1 | 25 | 45.85 |
S=C1NC=CC2(CN12)C1=NN=CO1 | S=C1NC=CC2(c3nnco3)CN12 | false | CC1CCCC2(C3CCCC3)CC12 | S=C1NC=CC2(c3nnco3)CN12 | 194.219 | 47.5557 | -0.0177 | 4 | 1 | 19 | 53.96 |
CC(C(CN)CCN)C1=NSN=C1 | CC(c1cnsn1)C(CN)CCN | false | CCCC(CC)C(C)C1CCCC1 | c1cnsn1 | 200.311 | 54.5398 | 0.5653 | 5 | 2 | 29 | 77.82 |
C=COC1=NOC2=C1C(=NS2)C#C | C#Cc1nsc2onc(OC=C)c12 | false | CCCC1CCC2CCC(CC)C12 | c1noc2sncc12 | 192.199 | 48.441 | 1.7879 | 5 | 0 | 17 | 48.15 |
COC1CNC2=C(CO1)C(N)=CS2 | COC1CNc2scc(N)c2CO1 | false | CCC1CCC2CCC(C)C2CC1 | c1cc2c(s1)NCCOC2 | 200.263 | 52.8071 | 1.2449 | 5 | 2 | 25 | 56.51 |
CC1CNCS(=O)(=O)C=C1NC=O | CC1CNCS(=O)(=O)C=C1NC=O | true | CCCC1CC(C)(C)CCCC1C | O=S1(=O)C=CCCNC1 | 204.251 | 48.2362 | -0.8146 | 4 | 2 | 25 | 75.27 |
CCNN=C1SN(C=C)C(CO)=C1 | C=Cn1sc(=NNCC)cc1CO | false | CCCCC1CC(CC)C(CC)C1 | N=c1cc[nH]s1 | 199.279 | 53.8585 | 0.5676 | 5 | 2 | 26 | 49.55 |
CC12OCCC1C2(C=C)S(N)(=O)=O | C=CC1(S(N)(=O)=O)C2CCOC21C | false | CCC1(C(C)(C)C)C2CCCC21C | C1CC2CC2O1 | 203.263 | 48.4992 | 0.0085 | 3 | 1 | 26 | 69.39 |
CN(C=O)C(=S)NC(C=O)C1CN1 | CN(C=O)C(=S)NC(C=O)C1CN1 | true | CCC(C)C(C)CC(CC)C1CC1 | C1CN1 | 201.251 | 51.2034 | -1.5116 | 4 | 2 | 24 | 71.35 |
CC1NC1C12CN1C=CS(=O)(=O)C2 | CC1NC1C12CN1C=CS(=O)(=O)C2 | true | CC1CC1C12CC1CCC(C)(C)C2 | O=S1(=O)C=CN2CC2(C2CN2)C1 | 200.263 | 48.7495 | -0.6993 | 4 | 1 | 25 | 59.09 |
C1CN1C1=CC=C(NC2COC2)S1 | c1cc(N2CC2)sc1NC1COC1 | false | C1CC(CC2CCC(C3CC3)C2)C1 | c1cc(N2CC2)sc1NC1COC1 | 196.275 | 54.7617 | 1.3788 | 4 | 1 | 25 | 24.27 |
CC1=NC2C(CC3=C2C=CS3)ON1 | CC1=NC2c3ccsc3CC2ON1 | false | CC1CCC2CC3CCCC3C2C1 | C1=NC2c3ccsc3CC2ON1 | 194.259 | 51.8817 | 1.6671 | 4 | 1 | 23 | 33.62 |
NS(=O)(=O)CCN(C=N)C(=N)C=C | C=CC(=N)N(C=N)CCS(N)(=O)=O | false | CCC(C)C(CC)CCC(C)(C)C | 204.255 | 51.3876 | -0.65276 | 4 | 3 | 25 | 111.1 | |
COC1=C(C)C(Cl)=C2CNC(=O)N12 | COc1c(C)c(Cl)c2n1C(=O)NC2 | false | CCC1C(C)C(C)C2CCC(C)C12 | O=C1NCc2cccn21 | 200.625 | 48.3647 | 1.52982 | 3 | 1 | 22 | 43.26 |
CN1C2CCC1(C)S(=O)(=O)C1OC21 | CN1C2CCC1(C)S(=O)(=O)C1OC21 | true | CC1C2CCC1(C)C(C)(C)C1CC21 | O=S1(=O)C2CCC(N2)C2OC21 | 203.263 | 46.7708 | -0.0499 | 4 | 0 | 26 | 49.91 |
CCC=CCC1=NSC(CC=C)=C1 | C=CCc1cc(CC=CCC)ns1 | false | CCCCCC1CCC(CCC)C1 | c1cnsc1 | 193.315 | 59.15 | 3.3803 | 2 | 0 | 28 | 12.89 |
CC(C=O)N1C(=N)OS(=O)(=O)C1=C | C=C1N(C(C)C=O)C(=N)OS1(=O)=O | false | CCC(C)C1C(C)CC(C)(C)C1C | C=C1NC(=N)OS1(=O)=O | 204.207 | 44.2365 | -0.35823 | 5 | 1 | 21 | 87.53 |
OC1=C2NCC2=C(NC(=O)C#C)S1 | C#CC(=O)Nc1sc(O)c2c1CN2 | false | CCC(C)CC1CC(C)C2CCC12 | c1scc2c1CN2 | 194.215 | 50.7732 | 0.9509 | 4 | 3 | 19 | 61.36 |
OC(C#C)C1CCS(=O)(=O)NNC1 | C#CC(O)C1CCS(=O)(=O)NNC1 | false | CCC(C)C1CCCC(C)(C)CC1 | O=S1(=O)CCCCNN1 | 204.251 | 47.872 | -1.5756 | 4 | 3 | 25 | 78.43 |
CC1(C#C)C2CC3CN3C(=S)NN12 | C#CC1(C)C2CC3CN3C(=S)NN21 | false | CCC1(C)C2CC(C)C3CC3CC21 | S=C1NN2CC2CC2CN12 | 193.275 | 53.7097 | -0.0601 | 2 | 1 | 24 | 18.05 |
NS(=O)(=O)C12CC1CC(CO2)C=O | NS(=O)(=O)C12CC1CC(C=O)CO2 | false | CCC1CCC2(C(C)(C)C)CC2C1 | C1COC2CC2C1 | 205.235 | 44.0682 | -0.7735 | 4 | 1 | 24 | 86.46 |
CC(C=C)N=C1NC(C)=C(Cl)C=N1 | C=CC(C)N=c1ncc(Cl)c(C)[nH]1 | false | CCC(C)CC1CCC(C)C(C)C1 | N=c1nccc[nH]1 | 197.669 | 53.5567 | 1.84672 | 2 | 1 | 25 | 41.04 |
NC1CCC1(O)C1=C(O)SC(N)=N1 | Nc1nc(C2(O)CCC2N)c(O)s1 | false | CC1CC(C)C(C2(C)CCC2C)C1 | c1nc(C2CCC2)cs1 | 201.251 | 49.2974 | -0.2604 | 6 | 4 | 24 | 105.39 |
C=NN=C(NOC1=CN=CS1)C#C | C#CC(=NN=C)NOc1cncs1 | false | CCCC(CC)CCC1CCCC1 | c1cscn1 | 194.219 | 51.6947 | 0.6738 | 5 | 1 | 19 | 58.87 |
OC=C1N=CC=C(N2CC2)S1(=O)=O | O=S1(=O)C(=CO)N=CC=C1N1CC1 | false | CCC1CCCC(C2CC2)C1(C)C | C=C1N=CC=C(N2CC2)S1(=O)=O | 200.219 | 47.7796 | -0.0005 | 5 | 1 | 21 | 69.74 |
CC(O)C1=NNC2CS(=O)(=O)C12O | CC(O)C1=NNC2CS(=O)(=O)C12O | true | CC(C)C1CCC2CC(C)(C)C21C | O=S1(=O)CC2NN=CC21 | 206.223 | 44.7761 | -2.188 | 6 | 3 | 23 | 98.99 |
CN1C(=N)OC(C#N)C(=C)S1(=O)=O | C=C1C(C#N)OC(=N)N(C)S1(=O)=O | false | CCC1CC(C)C(C)C(C)(C)C1C | C=C1COC(=N)NS1(=O)=O | 201.207 | 44.0355 | -0.38115 | 5 | 1 | 20 | 94.25 |
CC1C(NS(=O)(=O)C1(C)C)=NC=O | CC1C(=NC=O)NS(=O)(=O)C1(C)C | false | CCCC1CC(C)(C)C(C)(C)C1C | N=C1CCS(=O)(=O)N1 | 204.251 | 48.7975 | -0.111 | 3 | 1 | 25 | 75.6 |
CCC(=CCC#N)N1N=NSC1=N | CCC(=CCC#N)n1nnsc1=N | false | CCCCC(CC)C1CCCC1C | N=c1[nH]nns1 | 195.251 | 48.5477 | 0.98365 | 6 | 1 | 22 | 78.35 |
CC1(N)CC1NC1=NCS(=O)(=O)N1 | CC1(N)CC1NC1=NCS(=O)(=O)N1 | true | CC1(C)CCC(CC2CC2(C)C)C1 | O=S1(=O)CN=C(NC2CC2)N1 | 204.255 | 48.4906 | -1.6878 | 5 | 3 | 25 | 96.58 |
C(C1CO1)C12CC1N1C=NSC1=N2 | C1=NSC2=NC3(CC4CO4)CC3N12 | false | C1CC2CC3(CC4CC4)CC3C2C1 | C1=NSC2=NC3(CC4CO4)CC3N12 | 195.247 | 50.85 | 0.6481 | 5 | 0 | 22 | 40.49 |
CCN1SN=NC1=NCCCOC | CCn1snnc1=NCCCOC | false | CCCCCCC1CCCC1CC | N=c1nns[nH]1 | 202.283 | 50.496 | 0.2967 | 6 | 0 | 27 | 52.3 |
CC1C(CC2CO2)C1C1=NSN=N1 | CC1C(CC2CO2)C1c1nnsn1 | false | CC1C(CC2CC2)C1C1CCCC1 | C1OC1CC1CC1c1nnsn1 | 197.263 | 47.456 | 1.0715 | 5 | 0 | 24 | 51.2 |
OC(C=O)C=C1CN2CC2S1(=O)=O | O=CC(O)C=C1CN2CC2S1(=O)=O | false | CCC(C)CC1CC2CC2C1(C)C | C=C1CN2CC2S1(=O)=O | 203.219 | 44.4346 | -1.4998 | 5 | 1 | 22 | 74.45 |
O=S1(=O)NC2CNC1C2(C#C)C#N | C#CC1(C#N)C2CNC1S(=O)(=O)N2 | false | CCC1(CC)C2CCC1C(C)(C)C2 | O=S1(=O)NC2CNC1C2 | 197.219 | 44.5132 | -1.63952 | 4 | 2 | 20 | 81.99 |
CC1=CSC(N1)=NC(=N)C=CC#N | Cc1csc(=NC(=N)C=CC#N)[nH]1 | false | CCCCC(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 192.247 | 51.4494 | 1.34237 | 3 | 2 | 21 | 75.79 |
NN1C(CS1(=O)=O)C1CCC1C=C | C=CC1CCC1C1CS(=O)(=O)N1N | false | CCC1CCC1C1CC(C)(C)C1C | O=S1(=O)CC(C2CCC2)N1 | 202.279 | 50.0122 | 0.0863 | 3 | 1 | 27 | 63.4 |
O=S(=O)(CC#N)C1CCC2CC1O2 | N#CCS(=O)(=O)C1CCC2CC1O2 | false | CCCC(C)(C)C1CCC2CC1C2 | C1CC2CC(C1)O2 | 201.247 | 45.6998 | 0.24468 | 4 | 0 | 24 | 67.16 |
ON1C=C2C(=N1)C(=NC=C2Cl)C#N | N#Cc1ncc(Cl)c2cn(O)nc12 | false | CCC1CCC(C)C2CC(C)CC12 | c1cc2c[nH]nc2cn1 | 194.581 | 44.4375 | 1.19368 | 5 | 1 | 16 | 74.73 |
CON=CS(=O)(=O)N(C)C(=C)CN | C=C(CN)N(C)S(=O)(=O)C=NOC | false | CCCCC(C)(C)C(C)C(C)CC | 207.255 | 50.3782 | -0.6899 | 5 | 1 | 26 | 84.99 | |
CC1=NSC2=NC3CNCC3=CN12 | CC1=NSC2=NC3CNCC3=CN12 | true | CC1CCC2CC3CCCC3CC12 | C1=NSC2=NC3CNCC3=CN12 | 194.263 | 54.7147 | 0.5939 | 5 | 1 | 23 | 39.99 |
CCC(=N)NC=NC1=CSC=C1C | CCC(=N)NC=Nc1cscc1C | false | CCC(C)CCCC1CCCC1C | c1ccsc1 | 195.291 | 58.3614 | 2.69319 | 3 | 2 | 26 | 48.24 |
NN=C1OC=C(S1)C=CCOC=C | C=COCC=Cc1coc(=NN)s1 | false | CCCCCCC1CCC(CC)C1 | N=c1occs1 | 198.247 | 51.5184 | 1.2888 | 5 | 1 | 23 | 60.75 |
CNC(CNC=N)C1=CSC(N)=C1 | CNC(CNC=N)c1csc(N)c1 | false | CCCCC(CC)C1CCC(C)C1 | c1ccsc1 | 198.295 | 57.3185 | 0.78747 | 4 | 4 | 27 | 73.93 |
NC(=S)N1C(=C)C2CCC1(CO)C2 | C=C1C2CCC(CO)(C2)N1C(N)=S | false | CCC12CCC(C1)C(C)C2C(C)C | C=C1NC2CCC1C2 | 198.291 | 54.9222 | 0.5905 | 2 | 2 | 27 | 49.49 |
CC1N(C)C(=S)NC(=C)C11CCO1 | C=C1NC(=S)N(C)C(C)C12CCO2 | false | CC1CC(C)C2(CCC2)C(C)C1C | C=C1NC(=S)NCC12CCO2 | 198.291 | 55.3987 | 0.8676 | 2 | 1 | 27 | 24.5 |
CC#CC1(O)C2CC1C1=NSN=C21 | CC#CC1(O)C2CC1c1nsnc12 | false | CCCC1(C)C2CC1C1CCCC12 | C1C2CC1c1nsnc12 | 192.243 | 48.4078 | 0.877 | 4 | 1 | 21 | 46.01 |
CC1=NC=C2C(CN1)=CNS2(=O)=O | CC1=NC=C2C(=CNS2(=O)=O)CN1 | false | CC1CCC2CCC(C)(C)C2CC1 | O=S1(=O)NC=C2CNC=NC=C21 | 199.235 | 49.3332 | -0.3337 | 4 | 2 | 22 | 70.56 |
O=S(=O)(C1C2C3NC3CN12)N1CC1 | O=S(=O)(C1C2C3NC3CN21)N1CC1 | false | CC(C)(C1CC1)C1C2CC3CC3C21 | O=S(=O)(C1C2C3NC3CN21)N1CC1 | 201.251 | 45.4865 | -2.0039 | 4 | 1 | 24 | 62.1 |
OC(CC1CC1)C1CNC(=S)NC1 | OC(CC1CC1)C1CNC(=S)NC1 | true | CC1CCC(C(C)CC2CC2)CC1 | S=C1NCC(CCC2CC2)CN1 | 200.307 | 55.4412 | 0.2413 | 2 | 3 | 29 | 44.29 |
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