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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C(=S)N(N)CCC11CC1(C)O | CN1C(=S)N(N)CCC12CC2(C)O | false | CC1CCC2(CC2(C)C)C(C)C1C | S=C1NCCC2(CC2)N1 | 201.295 | 53.8432 | -0.324 | 3 | 2 | 28 | 52.73 |
CCN1C=CC(Cl)=C1C(O)C(C)N | CCn1ccc(Cl)c1C(O)C(C)N | false | CCC1CCC(C)C1C(C)C(C)C | c1cc[nH]c1 | 202.685 | 53.7252 | 1.542 | 3 | 2 | 28 | 51.18 |
NN=C1OC(=CS1)C1=CSC=C1O | NN=c1oc(-c2cscc2O)cs1 | false | CCC1CCC(C2CCCC2C)C1 | N=c1oc(-c2ccsc2)cs1 | 214.271 | 51.3132 | 1.5496 | 6 | 2 | 19 | 71.75 |
CC12OC=NNC11CNC(=S)NC21 | CC12OC=NNC13CNC(=S)NC32 | false | CC1CCC23CCCCC2(C)C3C1 | S=C1NCC23NN=COC2C3N1 | 198.251 | 51.3731 | -1.0931 | 4 | 3 | 23 | 57.68 |
CCC(C)C1CC(=O)CNC(=S)N1 | CCC(C)C1CC(=O)CNC(=S)N1 | true | CCC(C)C1CC(C)CCC(C)C1 | O=C1CCNC(=S)NC1 | 200.307 | 56.6034 | 0.838 | 2 | 2 | 29 | 41.13 |
CCC1CCN(C(C)C)S(=O)(=O)N1 | CCC1CCN(C(C)C)S(=O)(=O)N1 | true | CCC1CCC(C(C)C)C(C)(C)C1 | O=S1(=O)NCCCN1 | 206.311 | 52.5935 | 0.7135 | 2 | 1 | 31 | 49.41 |
CC12CCC1C1=COS(=O)(=O)C1C2 | CC12CCC1C1=COS(=O)(=O)C1C2 | true | CC1(C)CCC2C1CC1(C)CCC21 | O=S1(=O)OC=C2C3CCC3CC21 | 200.259 | 47.3238 | 1.4189 | 3 | 0 | 25 | 43.37 |
CC(=O)N1C(CCS1(=O)=O)=NC=O | CC(=O)N1C(=NC=O)CCS1(=O)=O | false | CCCC1CCC(C)(C)C1C(C)C | N=C1CCS(=O)(=O)N1 | 204.207 | 44.4228 | -0.8767 | 4 | 0 | 21 | 83.88 |
OC1CC11CC(OS(=O)(=O)N1)C#C | C#CC1CC2(CC2O)NS(=O)(=O)O1 | false | CCC1CC(C)(C)CC2(C1)CC2C | O=S1(=O)NC2(CCO1)CC2 | 203.219 | 43.7333 | -1.2537 | 4 | 2 | 22 | 75.63 |
CC(CC#CS(O)(=O)=O)OCCO | CC(CC#CS(=O)(=O)O)OCCO | false | CCCCC(C)CCCC(C)(C)C | 208.235 | 46.4414 | -0.3774 | 4 | 2 | 25 | 83.83 | |
CC1N2CC2C(O)C2(CC2)S1(=O)=O | CC1N2CC2C(O)C2(CC2)S1(=O)=O | true | CC1C2CC2C(C)C2(CC2)C1(C)C | O=S1(=O)CN2CC2CC12CC2 | 203.263 | 46.8476 | -0.6615 | 4 | 1 | 26 | 57.38 |
COS(=O)(=O)C(=C)C(C)C(C)(C)O | C=C(C(C)C(C)(C)O)S(=O)(=O)OC | false | CCC(C)(C)C(C)C(C)C(C)(C)C | 208.279 | 50.5306 | 0.8833 | 4 | 1 | 29 | 63.6 | |
CC=C1CC(=N)NC2CS(=O)(=O)C12 | CC=C1CC(=N)NC2CS(=O)(=O)C12 | true | CCC1CC(C)CC2CC(C)(C)C12 | C=C1CC(=N)NC2CS(=O)(=O)C12 | 200.263 | 50.5992 | 0.06887 | 3 | 2 | 25 | 70.02 |
NC(=O)C1CCN2N=CC(Cl)=C2O1 | NC(=O)C1CCn2ncc(Cl)c2O1 | false | CC(C)C1CCC2CCC(C)C2C1 | c1cc2n(n1)CCCO2 | 201.613 | 45.4644 | 0.1729 | 4 | 1 | 21 | 70.14 |
CCN=C1SC(=O)N2N=CC=CN12 | CCN=c1sc(=O)n2ncccn12 | false | CCCC1CC(C)C2CCCCC12 | N=c1sc(=O)n2ncccn12 | 196.235 | 48.892 | -0.2239 | 6 | 0 | 21 | 51.14 |
CC(N)C1(CC1)NN(C=C)C(N)=S | C=CN(NC1(C(C)N)CC1)C(N)=S | false | CCC(CC1(C(C)C)CC1)C(C)C | C1CC1 | 200.311 | 57.5715 | 0.0599 | 3 | 3 | 29 | 67.31 |
CC(O)C(CO)C1=C(N)C=C(C)S1 | Cc1cc(N)c(C(CO)C(C)O)s1 | false | CCC(C(C)C)C1CC(C)CC1C | c1ccsc1 | 201.291 | 54.976 | 1.09542 | 4 | 3 | 28 | 66.48 |
CC1(C=C)C2=NC=NC2=CS1(=O)=O | C=CC1(C)C2=NC=NC2=CS1(=O)=O | false | CCC1(C)C2CCCC2CC1(C)C | O=S1(=O)C=C2N=CN=C2C1 | 196.231 | 51.5318 | 0.6838 | 4 | 0 | 21 | 58.86 |
CC1NC2C1OC1=C2NC(O)=C1Cl | CC1NC2c3[nH]c(O)c(Cl)c3OC12 | false | CC1CC2C(CC3C(C)CC32)C1C | c1cc2c([nH]1)C1NCC1O2 | 200.625 | 47.2222 | 1.1675 | 3 | 3 | 22 | 57.28 |
CC1=NNCS(=O)(=O)OC2CCC12 | CC1=NNCS(=O)(=O)OC2CCC12 | true | CC1CCCC(C)(C)CC2CCC12 | O=S1(=O)CNN=CC2CCC2O1 | 204.251 | 47.6285 | 0.048 | 5 | 1 | 25 | 67.76 |
CCC1(NC1C1=NN=C(C)S1)C=O | CCC1(C=O)NC1c1nnc(C)s1 | false | CCC1(CC)CC1C1CCC(C)C1 | c1nnc(C2CN2)s1 | 197.263 | 49.6087 | 0.83852 | 5 | 1 | 24 | 64.79 |
CC(C)CC(CCC=C)NC(N)=S | C=CCCC(CC(C)C)NC(N)=S | false | CCCCC(CC(C)C)CC(C)C | 200.351 | 62.5951 | 2.2005 | 1 | 2 | 33 | 38.05 | |
NC1=C(C#C)N(C2CCC2)C(=N)S1 | C#Cc1c(N)sc(=N)n1C1CCC1 | false | CCC1C(C)CC(C)C1C1CCC1 | N=c1sccn1C1CCC1 | 193.275 | 53.3991 | 1.31757 | 4 | 2 | 24 | 54.8 |
CC1=NC2(CC2)CON1S(C)(=O)=O | CC1=NC2(CC2)CON1S(C)(=O)=O | true | CC1CC2(CCC1C(C)(C)C)CC2 | C1=NC2(CC2)CON1 | 204.251 | 47.7088 | 0.1442 | 4 | 0 | 25 | 58.97 |
NC1CC=C(CNC1=O)S(N)(=O)=O | NC1CC=C(S(N)(=O)=O)CNC1=O | false | CC1CCC(C(C)(C)C)CCC1C | O=C1CCC=CCN1 | 205.239 | 46.7923 | -1.994 | 4 | 3 | 24 | 115.28 |
CC(CO)NN=CS(=O)(=O)OC=C | C=COS(=O)(=O)C=NNC(C)CO | false | CCCC(C)(C)CCCC(C)CC | 208.239 | 48.3773 | -0.61 | 6 | 2 | 25 | 87.99 | |
NC1=C(Cl)C=C2C(NC2=C1Cl)C#N | N#CC1Nc2c1cc(Cl)c(N)c2Cl | false | CCC1CC2C(C)C(C)C(C)CC12 | c1ccc2c(c1)CN2 | 214.055 | 52.8511 | 2.56578 | 3 | 2 | 18 | 61.84 |
CC1C(N1C(N)=S)C1(C)NC1C=C | C=CC1NC1(C)C1C(C)N1C(N)=S | false | CCC1CC1(C)C1C(C)C1C(C)C | C1NC1C1CN1 | 197.307 | 57.4001 | 0.2192 | 2 | 2 | 28 | 50.97 |
CC1=NS(=O)(=O)C(=NN)C1=CCO | CC1=NS(=O)(=O)C(=NN)C1=CCO | true | CCCC1C(C)CC(C)(C)C1CC | C=C1C=NS(=O)(=O)C1=N | 203.223 | 48.82 | -1.0184 | 5 | 2 | 22 | 105.11 |
CC=C1C=NN=C2ON=C(S2)C#C1 | CC=c1c#cc2sc(nnc1)ON=2 | false | CCC1CCCC2CCC(CC1)C2 | C=c1c#cc2sc(nnc1)ON=2 | 191.215 | 46.757 | -0.00972 | 5 | 0 | 18 | 47.37 |
CC1CS(=O)(=O)CN2CC12CC=C | C=CCC12CN1CS(=O)(=O)CC2C | false | CCCC12CC1CC(C)(C)CC2C | O=S1(=O)CCC2CN2C1 | 201.291 | 52.0688 | 0.6389 | 3 | 0 | 28 | 37.15 |
CCC#CC=C1OCC(C)S1(=O)=O | CCC#CC=C1OCC(C)S1(=O)=O | true | CCCCCC1CCC(C)C1(C)C | C=C1OCCS1(=O)=O | 200.259 | 50.4838 | 1.0747 | 3 | 0 | 25 | 43.37 |
O=C1CCC2C1N2NC(=S)N1CC1 | O=C1CCC2C1N2NC(=S)N1CC1 | true | CC(CC1C2CCC(C)C21)C1CC1 | O=C1CCC2C1N2NC(=S)N1CC1 | 197.263 | 50.9627 | -0.4928 | 3 | 1 | 24 | 35.12 |
CNS(=O)(=O)COC1=NC(N)=CO1 | CNS(=O)(=O)COc1nc(N)co1 | false | CCC(C)(C)CCC1CCC(C)C1 | c1cocn1 | 207.211 | 44.3899 | -0.8577 | 6 | 2 | 22 | 107.45 |
CNC(=S)N1C(C)C(=N)N=C1C=C | C=CC1=NC(=N)C(C)N1C(=S)NC | false | CCC(C)C1C(CC)CC(C)C1C | N=C1CNC=N1 | 196.279 | 58.3174 | 0.75657 | 2 | 2 | 25 | 51.48 |
NCC=CN1C=C(CO)C(Cl)=C1O | NCC=Cn1cc(CO)c(Cl)c1O | false | CCCCC1CC(CC)C(C)C1C | c1cc[nH]c1 | 202.641 | 51.414 | 0.7688 | 4 | 3 | 24 | 71.41 |
CNN1C=C(Cl)C=C1CCC(C)=C | C=C(C)CCc1cc(Cl)cn1NC | false | CCC1CC(C)CC1CCC(C)C | c1cc[nH]c1 | 198.697 | 57.8617 | 2.8235 | 2 | 1 | 28 | 16.96 |
CCC1=CSN2CC(=NOC)N=C12 | CCC1=CSN2CC(=NOC)N=C12 | true | CCCC1CC2CCC(CC)C2C1 | N=C1CN2SC=CC2=N1 | 197.263 | 54.55 | 1.6161 | 4 | 0 | 24 | 37.19 |
CC1NC(NCS(=O)(=O)C1=O)=NO | CC1NC(=NO)NCS(=O)(=O)C1=O | false | CCC1CCC(C)(C)C(C)C(C)C1 | N=C1NCC(=O)S(=O)(=O)CN1 | 207.211 | 43.7487 | -1.7882 | 5 | 3 | 22 | 107.86 |
CC(C1CC1C#N)S(=O)(=O)C=NO | CC(C1CC1C#N)S(=O)(=O)C=NO | true | CCCC(C)(C)C(C)C1CC1CC | C1CC1 | 202.235 | 45.8703 | 0.36688 | 5 | 1 | 23 | 90.52 |
NC1C(C=C)C1C1CC1S(N)(=O)=O | C=CC1C(N)C1C1CC1S(N)(=O)=O | false | CCC1C(C)C1C1CC1C(C)(C)C | C1CC1C1CC1 | 202.279 | 50.1546 | -0.5773 | 3 | 2 | 27 | 86.18 |
CC(=C)C(O)(CC1=CSC=C1)C=O | C=C(C)C(O)(C=O)Cc1ccsc1 | false | CCC(C)(CC1CCCC1)C(C)C | c1ccsc1 | 196.271 | 53.8508 | 1.7967 | 3 | 1 | 25 | 37.3 |
COC(C(C)(N)CC#C)S(N)(=O)=O | C#CCC(C)(N)C(OC)S(N)(=O)=O | false | CCCC(C)(C)C(CC)C(C)(C)C | 206.267 | 49.9466 | -1.0119 | 4 | 2 | 27 | 95.41 | |
CC1OC(=O)C(O)(C1=C)S(C)(=O)=O | C=C1C(C)OC(=O)C1(O)S(C)(=O)=O | false | CC1CC(C)C(C)(C(C)(C)C)C1C | C=C1COC(=O)C1 | 206.219 | 44.4876 | -0.7789 | 5 | 1 | 23 | 80.67 |
CN(CCO)C1=NSN(C=C)C1=N | C=Cn1snc(N(C)CCO)c1=N | false | CCCC(C)C1CCC(CC)C1C | N=c1cns[nH]1 | 200.267 | 52.7015 | -0.04693 | 6 | 2 | 25 | 65.14 |
ON1CC=CN2C1=NOCS2(=O)=O | O=S1(=O)CON=C2N(O)CC=CN21 | false | CC1CCCC2C1CCCC2(C)C | O=S1(=O)CON=C2NCC=CN21 | 205.195 | 41.7783 | -0.9046 | 6 | 1 | 20 | 82.44 |
CC1C2CCC1(C)S(=O)(=O)C2(C)C | CC1C2CCC1(C)S(=O)(=O)C2(C)C | true | CC1C2CCC1(C)C(C)(C)C2(C)C | O=S1(=O)CC2CCC1C2 | 202.319 | 53.2918 | 1.9982 | 2 | 0 | 31 | 34.14 |
CC1=C(N)N2N=C(OC2=C1Cl)C#C | C#Cc1nn2c(N)c(C)c(Cl)c2o1 | false | CCC1CC2C(C)C(C)C(C)C2C1 | c1cc2ocnn2c1 | 195.609 | 49.5524 | 1.45262 | 4 | 1 | 19 | 56.46 |
CN=C1CC=C(N1)C1=CSC=C1N | CN=C1CC=C(c2cscc2N)N1 | false | CCC1CCC(C2CCCC2C)C1 | N=C1CC=C(c2ccsc2)N1 | 193.275 | 57.8201 | 1.6928 | 3 | 2 | 24 | 50.41 |
CN1NC(CC2CCC2)=NNC1=S | CN1NC(CC2CCC2)=NNC1=S | true | CC1CCC(CC2CCC2)CC1C | S=C1NN=C(CC2CCC2)NN1 | 198.295 | 56.0254 | 0.8146 | 3 | 2 | 27 | 39.66 |
CCC(=O)C1CC1C1=NC(N)=CS1 | CCC(=O)C1CC1c1nc(N)cs1 | false | CCC(C)C1CC1C1CCC(C)C1 | c1csc(C2CC2)n1 | 196.275 | 52.6724 | 1.8079 | 4 | 1 | 25 | 55.98 |
CC(N)CC12NC1S(=O)(=O)NC2=O | CC(N)CC12NC1S(=O)(=O)NC2=O | true | CC(C)CC12CC1C(C)(C)CC2C | O=C1NS(=O)(=O)C2NC12 | 205.239 | 44.9836 | -2.1486 | 5 | 3 | 24 | 111.2 |
COCC(C)CS(=O)(=O)C(=C)C#C | C#CC(=C)S(=O)(=O)CC(C)COC | false | CCCC(C)CC(C)(C)C(C)CC | 202.275 | 52.7998 | 0.8306 | 3 | 0 | 27 | 43.37 | |
S=C1NC=C(C=C2C=CCN12)C#C | C#CC1=CNC(=S)N2CC=CC2=C1 | false | CCC1CCC(C)C2CCCC2C1 | S=C1NC=CC=C2C=CCN12 | 188.255 | 56.5787 | 1.1473 | 1 | 1 | 21 | 15.27 |
CC1C2OC=C(NC(N)=S)C1C2C | CC1C2OC=C(NC(N)=S)C1C2C | true | CC(C)CC1CCC2C(C)C1C2C | C1=CC2CC(C2)O1 | 198.291 | 54.6951 | 0.9618 | 2 | 2 | 27 | 47.28 |
CC1=CSC(=N1)C(O)(CC#N)C=O | Cc1csc(C(O)(C=O)CC#N)n1 | false | CCCC(C)(CC)C1CCC(C)C1 | c1cscn1 | 196.231 | 47.0418 | 0.7517 | 5 | 1 | 21 | 73.98 |
CC(=C)CC1OC1C1=CC(Cl)=CO1 | C=C(C)CC1OC1c1cc(Cl)co1 | false | CC(C)CC1CC1C1CCC(C)C1 | c1coc(C2CO2)c1 | 198.649 | 50.763 | 3.3391 | 2 | 0 | 24 | 25.67 |
CCN1SC(=O)C=C1CCCC#C | C#CCCCc1cc(=O)sn1CC | false | CCCCCC1CC(C)CC1CC | O=c1cc[nH]s1 | 195.287 | 56.024 | 1.8856 | 3 | 0 | 26 | 22 |
CN=CN1C=C(Cl)C(C(C)O)=C1O | CN=Cn1cc(Cl)c(C(C)O)c1O | false | CCCC1CC(C)C(C(C)C)C1C | c1cc[nH]c1 | 202.641 | 51.5546 | 1.4066 | 4 | 2 | 24 | 57.75 |
CC12C(O)C(CC11CC1)OS2(=O)=O | CC12C(O)C(CC13CC3)OS2(=O)=O | false | CC1C2CC(C)(C)C1(C)C1(CC1)C2 | O=S1(=O)OC2CC1C1(CC1)C2 | 204.247 | 44.4886 | 0.0185 | 4 | 1 | 25 | 63.6 |
CC(=C)C1CN1C(=S)N(O)C(C)=C | C=C(C)C1CN1C(=S)N(O)C(=C)C | false | CC(C)C(C)C(C)C1CC1C(C)C | C1CN1 | 198.291 | 56.3455 | 1.7564 | 2 | 1 | 27 | 26.48 |
CC=C1COC2=C(O)SN=C2C1O | CC=C1COc2c(nsc2O)C1O | false | CCC1CCC2C(C)CCC2C1C | C=C1COc2csnc2C1 | 199.231 | 47.9906 | 1.2208 | 5 | 2 | 22 | 62.58 |
CCN(C(C=O)C=CC#N)C(N)=S | CCN(C(N)=S)C(C=O)C=CC#N | false | CCCCC(CC)C(CC)C(C)C | 197.263 | 53.7704 | 0.19918 | 3 | 1 | 24 | 70.12 | |
CNC1=NS(=O)(=O)CC2CC2(C)N1 | CNC1=NS(=O)(=O)CC2CC2(C)N1 | true | CCC1CC(C)(C)CC2CC2(C)C1 | O=S1(=O)CC2CC2NC=N1 | 203.267 | 49.9292 | -0.7266 | 4 | 2 | 26 | 70.56 |
CC(NN(C=N)C(N)=S)C(C)C#C | C#CC(C)C(C)NN(C=N)C(N)=S | false | CCC(C)C(C)CC(CC)C(C)C | 198.295 | 58.0028 | 0.30147 | 3 | 3 | 27 | 65.14 | |
CCN(C)CC(=C)C1=NNC(=O)S1 | C=C(CN(C)CC)c1n[nH]c(=O)s1 | false | CCC(C)CC(C)C1CCC(C)C1 | O=c1[nH]ncs1 | 199.279 | 54.9397 | 0.7963 | 4 | 1 | 26 | 48.99 |
CCCC1=CN2SC(C)=NC2=C1C | CCCc1cn2sc(C)nc2c1C | false | CCCC1CC2CC(C)CC2C1C | c1cc2ncsn2c1 | 194.303 | 56.538 | 2.96514 | 3 | 0 | 27 | 17.3 |
CNC1=C(C#CC(N)=N)C(=O)SN1 | CNc1[nH]sc(=O)c1C#CC(=N)N | false | CCC1CCC(C)C1CCC(C)C | O=c1cc[nH]s1 | 196.235 | 53.2785 | -0.23443 | 4 | 4 | 21 | 94.76 |
CNC(=S)NOC(=O)N1C(C)C1C | CNC(=S)NOC(=O)N1C(C)C1C | true | CCC(C)CCC(C)C1C(C)C1C | C1CN1 | 203.267 | 52.0374 | 0.2245 | 3 | 2 | 26 | 53.37 |
NC1C=NNCCC(=C1)S(N)(=O)=O | NC1C=NNCCC(S(N)(=O)=O)=C1 | false | CC1CCCCCC(C(C)(C)C)C1 | C1=CCCNN=CC1 | 204.255 | 50.2773 | -1.5348 | 5 | 3 | 25 | 110.57 |
COCC1C(C)N2C1C=CNC2=S | COCC1C(C)N2C(=S)NC=CC12 | false | CCCC1C(C)C2C(C)CCCC12 | S=C1NC=CC2CCN12 | 198.291 | 55.3287 | 0.7235 | 2 | 1 | 27 | 24.5 |
CCS(=O)(=O)C(NC(C)C#N)C=C | C=CC(NC(C)C#N)S(=O)(=O)CC | false | CCC(C)CC(CC)C(C)(C)CC | 202.279 | 51.6565 | 0.43488 | 4 | 1 | 27 | 69.96 | |
OC1CC(C1)C#CC1=CC(=N)SN1 | N=c1cc(C#CC2CC(O)C2)[nH]s1 | false | CC1CCC(CCC2CC(C)C2)C1 | N=c1cc(C#CC2CCC2)[nH]s1 | 194.259 | 50.1332 | 0.67807 | 3 | 3 | 23 | 59.87 |
CC(O)C12CCC(N1C(N)=S)C2=O | CC(O)C12CCC(C1=O)N2C(N)=S | false | CC(C)C1C2CCC1(C(C)C)C2C | O=C1C2CCC1N2 | 200.263 | 51.0652 | -0.6033 | 3 | 2 | 25 | 66.56 |
CC1=COC2(CC2)C2=CSC(=O)N12 | CC1=COC2(CC2)c2csc(=O)n21 | false | CC1CCC2C1C(C)CCC21CC1 | O=c1scc2n1C=COC21CC1 | 195.243 | 50.523 | 1.7474 | 4 | 0 | 22 | 31.23 |
NN1C=C(Cl)C2=C1OC(=N2)N1CC1 | Nn1cc(Cl)c2nc(N3CC3)oc21 | false | CC1CC(C)C2CC(C3CC3)CC12 | c1cc2nc(N3CC3)oc2[nH]1 | 198.613 | 49.3724 | 0.8165 | 5 | 1 | 20 | 59.99 |
CC1CC2CN2C=NS(=O)(=O)CN1 | CC1CC2CN2C=NS(=O)(=O)CN1 | true | CC1CCC(C)(C)CCC2CC2C1 | O=S1(=O)CNCCC2CN2C=N1 | 203.267 | 49.9875 | -0.632 | 4 | 1 | 26 | 61.54 |
OC1CNN=CC2=C(SN=C12)C=C | C=Cc1snc2c1C=NNCC2O | false | CCC1CCC2C(C)CCCCC12 | C1=NNCCc2nscc21 | 195.247 | 52.7615 | 0.7566 | 5 | 2 | 22 | 57.51 |
CC(=CCC=O)N1C=CC(Cl)=C1O | CC(=CCC=O)n1ccc(Cl)c1O | false | CCCCC(C)C1CCC(C)C1C | c1cc[nH]c1 | 199.637 | 51.7348 | 2.2969 | 3 | 1 | 23 | 42.23 |
NCC1=C(CN)C2=C(O1)SN=C2N | NCc1oc2snc(N)c2c1CN | false | CCC1CC2CCC(C)C2C1CC | c1cc2cnsc2o1 | 198.251 | 52.0812 | 0.3889 | 6 | 3 | 23 | 104.09 |
CC1NS(=O)(=O)C(C)(CO)N=C1N | CC1NS(=O)(=O)C(C)(CO)N=C1N | true | CCC1(C)CC(C)C(C)CC1(C)C | O=S1(=O)CN=CCN1 | 207.255 | 48.6307 | -1.6264 | 5 | 3 | 26 | 104.78 |
CCCC1=CC2C(C2(C)C)S1(=O)=O | CCCC1=CC2C(C2(C)C)S1(=O)=O | true | CCCC1CC2C(C1(C)C)C2(C)C | O=S1(=O)C=CC2CC21 | 200.303 | 52.9698 | 2.1234 | 2 | 0 | 29 | 34.14 |
C=C1NC(=S)N2C(C#N)C2C11CN1 | C=C1NC(=S)N2C(C#N)C2C12CN2 | false | CCC1C2C(C)CC(C)C3(CC3)C12 | C=C1NC(=S)N2CC2C12CN2 | 192.247 | 50.6354 | -0.69342 | 3 | 2 | 21 | 60.77 |
COC12CC(C)C(O1)C1=C2N=NS1 | COC12CC(C)C(O1)c1snnc12 | false | CCC12CC(C)C(C1)C1CCCC12 | C1CC2OC1c1nnsc12 | 198.247 | 46.203 | 1.4484 | 5 | 0 | 23 | 44.24 |
CCC(=O)C1=C(N)SC2=C1C=CC2 | CCC(=O)c1c(N)sc2c1C=CC2 | false | CCC(C)C1C(C)CC2CCCC21 | C1=Cc2ccsc2C1 | 193.271 | 56.0909 | 2.4923 | 3 | 1 | 24 | 43.09 |
CC1(CCC2=C1NC(=O)S2)C(N)=N | CC1(C(=N)N)CCc2sc(=O)[nH]c21 | false | CC1CC2CCC(C)(C(C)C)C2C1 | O=c1[nH]c2c(s1)CCC2 | 197.263 | 52.5268 | 0.57627 | 3 | 3 | 24 | 82.73 |
NCC(OC1=NSN=C1)C1CCO1 | NCC(Oc1cnsn1)C1CCO1 | false | CCC(CC1CCCC1)C1CCC1 | c1nsnc1OCC1CCO1 | 201.251 | 47.7364 | 0.0331 | 6 | 1 | 24 | 70.26 |
CCNCC1=CC(CC#N)=C(C)S1 | CCNCc1cc(CC#N)c(C)s1 | false | CCCCC1CC(C)C(CCC)C1 | c1ccsc1 | 194.303 | 55.7537 | 2.2321 | 3 | 1 | 27 | 35.82 |
CCNC(=S)NC1CC(C)C1C=O | CCNC(=S)NC1CC(C)C1C=O | true | CCCC(C)CC1CC(C)C1CC | C1CCC1 | 200.307 | 56.5334 | 0.6939 | 2 | 2 | 29 | 41.13 |
NCCCC(O)C1=C(O)SNC1=O | NCCCC(O)c1c(O)s[nH]c1=O | false | CCCCC(C)C1C(C)CCC1C | O=c1ccs[nH]1 | 204.251 | 49.8527 | -0.0857 | 5 | 4 | 25 | 99.34 |
OCS(=O)(=O)CNN=CC(=O)C=C | C=CC(=O)C=NNCS(=O)(=O)CO | false | CCC(C)CCCCC(C)(C)CC | 206.223 | 47.7043 | -1.361 | 6 | 2 | 23 | 95.83 | |
CC(=N)NOC1=C(Cl)C=C(CO)N1 | CC(=N)NOc1[nH]c(CO)cc1Cl | false | CCC1CC(C)C(CCC(C)C)C1 | c1cc[nH]c1 | 203.629 | 48.8899 | 1.04097 | 3 | 4 | 23 | 81.13 |
CC(C)N1SC(O)=C(CC=O)C1=O | CC(C)n1sc(O)c(CC=O)c1=O | false | CCCC1C(C)CC(C(C)C)C1C | O=c1ccs[nH]1 | 201.247 | 50.3968 | 0.9377 | 5 | 1 | 24 | 59.3 |
O=S1(=O)CC2(C1)CCC1C=CCC21 | O=S1(=O)CC2(CCC3C=CCC32)C1 | false | CC1(C)CC2(CCC3CCCC32)C1 | O=S1(=O)CC2(CCC3C=CCC32)C1 | 198.287 | 51.0578 | 1.3873 | 2 | 0 | 27 | 34.14 |
ON(C=N)C(=S)N1C=C2CCC2=N1 | N=CN(O)C(=S)n1cc2c(n1)CC2 | false | CCC(C)C(C)C1CC2CCC2C1 | c1[nH]nc2c1CC2 | 196.235 | 50.0402 | 0.41297 | 5 | 2 | 21 | 65.14 |
CCC=NN1C=CC(=C)N(N)C1=S | C=C1C=CN(N=CCC)C(=S)N1N | false | CCCCC1CCC(C)C(C)C1C | C=C1C=CNC(=S)N1 | 196.279 | 57.5264 | 1.1858 | 3 | 1 | 25 | 44.86 |
N#CC=CN=C1NC2=C(S1)C=CS2 | N#CC=CN=c1[nH]c2sccc2s1 | false | CCCCCC1CC2CCCC2C1 | N=c1[nH]c2sccc2s1 | 207.283 | 54.3687 | 2.22888 | 4 | 1 | 18 | 51.94 |
CC1(C)CS(=O)(=O)N2NCC3CC123 | CC1(C)CS(=O)(=O)N2NCC3CC321 | false | CC1(C)CC(C)(C)C23CC2CCC13 | O=S1(=O)CCC23CC2CNN31 | 202.279 | 48.2475 | -0.0651 | 3 | 1 | 27 | 49.41 |
CC1N=CN(CC1=O)C1=NC=NS1 | CC1N=CN(c2ncns2)CC1=O | false | CC1CCC(C2CCCC2)CC1C | O=C1CN=CN(c2ncns2)C1 | 196.235 | 50.216 | 0.344 | 6 | 0 | 21 | 58.45 |
CC1CON2N=C(CC#C)SC2=N1 | C#CCC1=NN2OCC(C)N=C2S1 | false | CCCC1CC2CCC(C)CC2C1 | C1=NN2OCCN=C2S1 | 195.247 | 53.164 | 1.0617 | 5 | 0 | 22 | 37.19 |
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