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)C1=CC(CO)=C(Cl)C=C1C | Cc1cc(Cl)c(CO)cc1C(C)C | false | CCC1CC(C(C)C)C(C)CC1C | c1ccccc1 | 198.693 | 56.2008 | 3.26412 | 1 | 1 | 28 | 20.23 |
CC1=CSC(OC2CC(N)CO2)=N1 | Cc1csc(OC2CC(N)CO2)n1 | false | CC1CCC(CC2CCC(C)C2)C1 | c1csc(OC2CCCO2)n1 | 200.263 | 49.8114 | 0.90402 | 5 | 1 | 25 | 57.37 |
CN1NC(=O)C2C1CC1=CSC=C21 | CN1NC(=O)C2c3cscc3CC21 | false | CC1CC(C)C2C1CC1CCCC12 | O=C1NNC2Cc3cscc3C12 | 194.259 | 50.4577 | 0.733 | 3 | 1 | 23 | 32.34 |
N=C(C=O)N1OC(=O)C2=C1SC=C2 | N=C(C=O)n1oc(=O)c2ccsc21 | false | CCC(C)C1CC(C)C2CCCC21 | O=c1o[nH]c2sccc12 | 196.187 | 47.5397 | 0.68027 | 6 | 1 | 17 | 76.06 |
CC(=CC(N)=N)C#CS(=O)(=O)NN | CC(C#CS(=O)(=O)NN)=CC(=N)N | false | CCC(C)(C)CCC(C)CC(C)C | 202.239 | 49.69 | -1.37733 | 4 | 4 | 23 | 122.06 | |
CC=CC1=C(N)SC(O)=C1C1CO1 | CC=Cc1c(N)sc(O)c1C1CO1 | false | CCCC1C(C)CC(C)C1C1CC1 | c1cc(C2CO2)cs1 | 197.259 | 53.7972 | 2.1403 | 4 | 2 | 24 | 58.78 |
O=C1C2CCC1(CC1=NN=CS1)O2 | O=C1C2CCC1(Cc1nncs1)O2 | false | CC1C2CCC1(CC1CCCC1)C2 | O=C1C2CCC1(Cc1nncs1)O2 | 196.231 | 45.458 | 0.5811 | 5 | 0 | 21 | 52.08 |
OCC(C=O)C1=C2SC=NN2C=N1 | O=CC(CO)c1ncn2ncsc12 | false | CCC(CC)C1CCC2CCCC21 | c1nn2cncc2s1 | 197.219 | 46.7548 | 0.0656 | 6 | 1 | 20 | 67.49 |
NC(=S)N1CCC2(O)CC2(CO)N1 | NC(=S)N1CCC2(O)CC2(CO)N1 | true | CCC12CC(C(C)C)CCC1(C)C2 | C1CC2CC2NN1 | 203.267 | 50.6277 | -1.6938 | 4 | 4 | 26 | 81.75 |
NC1=CN=C(S1)N1CC1CC=NO | Nc1cnc(N2CC2CC=NO)s1 | false | CCCCC1CC1C1CCC(C)C1 | c1csc(N2CC2)n1 | 198.251 | 52.5559 | 0.764 | 6 | 2 | 23 | 74.51 |
O=C1SNC2=C1C1CC(CN1)NC2 | O=c1s[nH]c2c1C1CC(CN1)NC2 | false | CC1CCC2CCC3CCC(C3)C12 | O=c1s[nH]c2c1C1CC(CN1)NC2 | 197.263 | 50.9281 | -0.0574 | 4 | 3 | 24 | 56.92 |
O=C(ON1N=CC2=C1C=NS2)C#C | C#CC(=O)On1ncc2sncc21 | false | CCC(C)CC1CCC2CCCC21 | c1nsc2cn[nH]c12 | 193.187 | 45.825 | 0.0812 | 6 | 0 | 16 | 57.01 |
COS(=O)(=O)NC(=NC=NO)C#C | C#CC(=NC=NO)NS(=O)(=O)OC | false | CCCCC(CC)CC(C)(C)CC | 205.195 | 45.611 | -1.0836 | 5 | 2 | 20 | 100.35 | |
CCCCS(=O)(=O)CC1CC(C)O1 | CCCCS(=O)(=O)CC1CC(C)O1 | true | CCCCC(C)(C)CC1CC(C)C1 | C1COC1 | 206.307 | 52.5138 | 1.3787 | 3 | 0 | 31 | 43.37 |
NN=CCC=C1COS(=O)(=O)C=C1 | NN=CCC=C1C=CS(=O)(=O)OC1 | false | CCCCCC1CCC(C)(C)CC1 | C=C1C=CS(=O)(=O)OC1 | 202.235 | 49.3912 | 0.1211 | 5 | 1 | 23 | 81.75 |
CNC1C(O)C2CC(C=C2)S1(=O)=O | CNC1C(O)C2C=CC(C2)S1(=O)=O | false | CCC1C(C)C2CCC(C2)C1(C)C | O=S1(=O)CCC2C=CC1C2 | 203.263 | 48.8093 | -0.7341 | 4 | 2 | 26 | 66.4 |
CC12CS(=O)(=O)C(CC1C=C)C2=C | C=CC1CC2C(=C)C1(C)CS2(=O)=O | false | CCC1CC2C(C)C1(C)CC2(C)C | C=C1C2CCC1S(=O)(=O)C2 | 198.287 | 53.1258 | 1.5518 | 2 | 0 | 27 | 34.14 |
CC1CS(=O)(=O)N1C1=COC=C1N | CC1CS(=O)(=O)N1c1cocc1N | false | CC1CCCC1C1C(C)CC1(C)C | O=S1(=O)CCN1c1ccoc1 | 202.235 | 48.8482 | 0.4001 | 4 | 1 | 23 | 76.54 |
CCNCC1C(N)C1C1=NC=CS1 | CCNCC1C(N)C1c1nccs1 | false | CCCCC1C(C)C1C1CCCC1 | c1csc(C2CC2)n1 | 197.307 | 54.8641 | 0.7933 | 4 | 2 | 28 | 50.94 |
CCC1=C(SC(O)=C1)C(C)(C)C=O | CCc1cc(O)sc1C(C)(C)C=O | false | CCC1CC(C)CC1C(C)(C)CC | c1ccsc1 | 198.287 | 54.4518 | 2.4926 | 3 | 1 | 27 | 37.3 |
OC12C=CCN=C1N1CC1S2(=O)=O | O=S1(=O)C2CN2C2=NCC=CC21O | false | CC1(C)C2CC2C2CCCCC21C | O=S1(=O)C2C=CCN=C2N2CC21 | 200.219 | 45.8056 | -1.2866 | 5 | 1 | 21 | 69.74 |
O=S1(=O)C2C3OC4C=NNC1C4C23 | O=S1(=O)C2NN=CC3OC4C(C32)C41 | false | CC1(C)C2CCCC3CC4C(C32)C41 | O=S1(=O)C2NN=CC3OC4C(C32)C41 | 200.219 | 43.7645 | -1.2881 | 5 | 1 | 21 | 67.76 |
CC1CN2C(=C1)N(NS2(=O)=O)C=N | CC1C=C2N(C=N)NS(=O)(=O)N2C1 | false | CCC1CC(C)(C)C2CC(C)CC12 | O=S1(=O)NNC2=CCCN21 | 202.239 | 46.6312 | -0.54843 | 3 | 2 | 23 | 76.5 |
CN(C)N1C(=C)CC(NC1=S)C=O | C=C1CC(C=O)NC(=S)N1N(C)C | false | CCC1CC(C)C(C(C)C)C(C)C1 | C=C1CCNC(=S)N1 | 199.279 | 54.8687 | 0.1244 | 3 | 1 | 26 | 35.58 |
CCNCC=CC1=C(N)SC(=O)N1 | CCNCC=Cc1[nH]c(=O)sc1N | false | CCCCCCC1CC(C)CC1C | O=c1[nH]ccs1 | 199.279 | 56.9298 | 0.6413 | 4 | 3 | 26 | 70.91 |
ON1CC2C3NS(=O)(=O)C(N=C1)C23 | O=S1(=O)NC2C3CN(O)C=NC1C32 | false | CC1CCC2C3C(C1)C3CC2(C)C | O=S1(=O)NC2C3CNC=NC1C32 | 203.223 | 43.596 | -1.4068 | 5 | 2 | 22 | 82 |
CN1N=COC2C3C(NS2(=O)=O)C13 | CN1N=COC2C3C(NS2(=O)=O)C31 | false | CC1CCCC2C3C(CC2(C)C)C13 | O=S1(=O)NC2C3NN=COC1C32 | 203.223 | 44.2495 | -1.4822 | 5 | 1 | 22 | 71 |
CC1CNC2CS(=O)(=O)C1(C)C2=C | C=C1C2CS(=O)(=O)C1(C)C(C)CN2 | false | CC1CCC2CC(C)(C)C1(C)C2C | C=C1C2CS(=O)(=O)C1CCN2 | 201.291 | 52.2865 | 0.3376 | 3 | 1 | 28 | 46.17 |
CNC1C=CCC(=C)N(O)S1(=O)=O | C=C1CC=CC(NC)S(=O)(=O)N1O | false | CCC1CCCC(C)C(C)C1(C)C | C=C1CC=CCS(=O)(=O)N1 | 204.251 | 48.29 | 0.0265 | 4 | 2 | 25 | 69.64 |
CC12CC(CC(=C)C=C1)S(=O)(=O)C2 | C=C1C=CC2(C)CC(C1)S(=O)(=O)C2 | false | CC1CCC2(C)CC(C1)C(C)(C)C2 | C=C1C=CC2CC(C1)S(=O)(=O)C2 | 198.287 | 53.1958 | 1.6959 | 2 | 0 | 27 | 34.14 |
CN=C1C2CCN2C2=CC(=O)SN12 | CN=C1C2CCN2c2cc(=O)sn21 | false | CCC1C2CCC2C2CC(C)CC12 | N=C1C2CCN2c2cc(=O)sn21 | 195.247 | 53.087 | 0.3785 | 5 | 0 | 22 | 37.6 |
OCC1=C(Cl)C(NCCC#C)=CS1 | C#CCCNc1csc(CO)c1Cl | false | CCCCCC1CCC(CC)C1C | c1ccsc1 | 215.705 | 57.1915 | 2.329 | 3 | 2 | 23 | 32.26 |
CC1C2C(O)C34NC(=S)NC3C4N12 | CC1C2C(O)C34NC(=S)NC3C4N12 | true | CC1CC2C3C4C(C)C4C(C)C23C1 | S=C1NC2C3N4CC4CC23N1 | 197.263 | 50.2722 | -1.5991 | 3 | 3 | 24 | 47.3 |
CNC1C(OC)C1C=CS(O)(=O)=O | CNC1C(C=CS(=O)(=O)O)C1OC | false | CCC1C(CC)C1CCC(C)(C)C | C1CC1 | 207.251 | 47.8233 | -0.3793 | 4 | 2 | 26 | 75.63 |
NCC1=CNS(=O)(=O)C(O)CCO1 | NCC1=CNS(=O)(=O)C(O)CCO1 | true | CCC1CCCC(C)C(C)(C)CC1 | O=S1(=O)CCCOC=CN1 | 208.239 | 45.7687 | -1.5554 | 5 | 3 | 25 | 101.65 |
CC1=C(Cl)C2=C(S1)C1OC2C=CO1 | Cc1sc2c(c1Cl)C1C=COC2O1 | false | CC1CC2C3CCCC(C3)C2C1C | C1=CC2OC(O1)c1sccc12 | 214.673 | 50.858 | 3.32372 | 3 | 0 | 20 | 18.46 |
OC1=C2CC=CC2=NC2=C1SN=N2 | Oc1c2c(nc3nnsc13)C=CC2 | false | CC1C2CCCC2CC2CCCC21 | C1=Cc2nc3nnsc3cc2C1 | 191.215 | 49.6128 | 1.3612 | 5 | 1 | 18 | 58.9 |
OC1CC(NN=C)C2C1OS2(=O)=O | C=NNC1CC(O)C2OS(=O)(=O)C12 | false | CCCC1CC(C)C2CC(C)(C)C12 | O=S1(=O)OC2CCCC21 | 206.223 | 44.6773 | -1.578 | 6 | 2 | 23 | 87.99 |
CCN1C(=S)NC2=CCC(C)N=C12 | CCn1c(=S)[nH]c2c1=NC(C)CC=2 | false | CCC1C(C)CC2CCC(C)CC21 | S=c1[nH]c2c([nH]1)=NCCC=2 | 195.291 | 54.6157 | 0.75789 | 3 | 1 | 26 | 33.08 |
CC1=CCC2=C1C(NCC=C)=CS2 | C=CCNc1csc2c1C(C)=CC2 | false | CCCCC1CCC2CCC(C)C12 | C1=Cc2ccsc2C1 | 191.299 | 60.3607 | 3.3054 | 2 | 1 | 26 | 12.03 |
CC1(O)CC2C1N=CN2C(=S)NO | CC1(O)CC2C1N=CN2C(=S)NO | true | CCC(C)C1CCC2C1CC2(C)C | C1=NC2CCC2N1 | 201.251 | 50.668 | -0.5141 | 4 | 3 | 24 | 68.09 |
CNS(=O)(=O)C(C)=CC(C)=C(C)C | CNS(=O)(=O)C(C)=CC(C)=C(C)C | true | CCC(C)(C)C(C)CC(C)C(C)C | 203.307 | 55.7845 | 1.7957 | 2 | 1 | 30 | 46.17 | |
CCN1C2CNC2C2=NSC(=O)N12 | CCN1C2CNC2c2nsc(=O)n21 | false | CCC1C2CCC2C2CCC(C)C12 | O=c1snc2n1NC1CNC21 | 198.251 | 49.6637 | -0.7108 | 6 | 1 | 23 | 50.16 |
ClC1=C2SC3=C1CC1CC2(C#C)C31 | C#CC12CC3Cc4c(sc1c4Cl)C32 | false | CCC12CC3CC4C(C)C1CC4C32 | c1c2sc3c1CC1CC2C31 | 206.697 | 54.392 | 2.9457 | 1 | 0 | 20 | 0 |
NC(=N)C1=C2COS(=O)(=O)C2CC1 | N=C(N)C1=C2COS(=O)(=O)C2CC1 | false | CC(C)C1CCC2C1CCC2(C)C | O=S1(=O)OCC2=CCCC21 | 202.235 | 46.8339 | -0.25863 | 4 | 2 | 23 | 93.24 |
CC#CC1(CS(=O)(=O)N1C=C)C#C | C#CC1(C#CC)CS(=O)(=O)N1C=C | false | CCCC1(CC)CC(C)(C)C1CC | O=S1(=O)CCN1 | 195.243 | 50.8368 | 0.1706 | 2 | 0 | 22 | 37.38 |
CC1=CC(=O)N(CS(=O)(=O)C#C)S1 | C#CS(=O)(=O)Cn1sc(C)cc1=O | false | CCC(C)(C)CC1CC(C)CC1C | O=c1ccs[nH]1 | 217.271 | 51.0688 | 0.18122 | 5 | 0 | 20 | 56.14 |
CCNC(=S)N1C2CCC=CC12C | CCNC(=S)N1C2CCC=CC21C | false | CCCC(C)C1C2CCCCC21C | C1=CC2NC2CC1 | 196.319 | 58.6807 | 1.6737 | 1 | 1 | 29 | 15.04 |
N#CC1CC2=NSN=C2C11CCO1 | N#CC1Cc2nsnc2C12CCO2 | false | CCC1CC2CCCC2C12CCC2 | C1CC2(CCc3nsnc32)O1 | 193.231 | 44.963 | 0.84958 | 5 | 0 | 20 | 58.8 |
C=CC1C2NC1C(=O)C1=C2SN=C1 | C=CC1C2NC1c1sncc1C2=O | false | CCC1C2CC1C1CCCC1C2C | O=C1c2cnsc2C2CC1N2 | 192.243 | 49.7962 | 1.1545 | 4 | 1 | 21 | 41.99 |
O=S1(=O)C2CN2N=C2NCCC=C12 | O=S1(=O)C2=CCCNC2=NN2CC21 | false | CC1(C)C2CCCCC2CC2CC21 | O=S1(=O)C2=CCCNC2=NN2CC21 | 199.235 | 47.5515 | -0.7528 | 5 | 1 | 22 | 61.54 |
CCCC(=C)S(=O)(=O)NC(C)CN | C=C(CCC)S(=O)(=O)NC(C)CN | false | CCCC(C)C(C)(C)CC(C)CC | 206.311 | 54.6199 | 0.5668 | 3 | 2 | 31 | 72.19 | |
OCC1=C(Cl)C=C(S1)C1CNC1=O | O=C1NCC1c1cc(Cl)c(CO)s1 | false | CCC1CC(C2CCC2C)CC1C | O=C1NCC1c1cccs1 | 217.677 | 51.0025 | 1.1072 | 3 | 2 | 21 | 49.33 |
CC(C=C)N1C2CC1S(=O)(=O)NC2 | C=CC(C)N1C2CNS(=O)(=O)C1C2 | false | CCC(C)C1C2CCC(C)(C)C1C2 | O=S1(=O)NCC2CC1N2 | 202.279 | 50.6135 | -0.1057 | 3 | 1 | 27 | 49.41 |
CCC#CC1CC2=C(C1)SC(=O)O2 | CCC#CC1Cc2oc(=O)sc2C1 | false | CCCCC1CC2CC(C)CC2C1 | O=c1oc2c(s1)CCC2 | 194.255 | 51.82 | 1.8295 | 3 | 0 | 23 | 30.21 |
NN1C(CCN2CCC2)CS1(=O)=O | NN1C(CCN2CCC2)CS1(=O)=O | true | CC1C(CCC2CCC2)CC1(C)C | O=S1(=O)CC(CCN2CCC2)N1 | 205.283 | 49.2752 | -1.0301 | 4 | 1 | 28 | 66.64 |
CC1=C(N)C(C)=C(S1)C1=NNC=C1 | Cc1sc(-c2cc[nH]n2)c(C)c1N | false | CC1CC(C2CCCC2)C(C)C1C | c1csc(-c2cc[nH]n2)c1 | 193.275 | 55.7871 | 2.33724 | 3 | 2 | 24 | 54.7 |
NCC1=CCNC(=S)NCC1C#C | C#CC1CNC(=S)NCC=C1CN | false | CCC1CCCC(C)CCC1CC | S=C1NCC=CCCN1 | 195.291 | 58.0638 | -0.4014 | 2 | 3 | 26 | 50.08 |
ClC1=C2NC(=N)COCOC1=CO2 | N=C1COCOc2coc(c2Cl)N1 | false | CC1CCCCC2CCC(C1)C2C | N=C1COCOc2coc(c2)N1 | 202.597 | 46.5144 | 1.68867 | 4 | 2 | 20 | 67.48 |
CC1=C2CC(CO)N=C2N(S1)C=C | C=CN1SC(C)=C2CC(CO)N=C21 | false | CCC1CC2C(C)CC(CC)C2C1 | C1=C2CCN=C2NS1 | 196.275 | 55.2528 | 1.5308 | 4 | 1 | 25 | 35.83 |
CCC1=CC(C)(CC1=O)S(C)(=O)=O | CCC1=CC(C)(S(C)(=O)=O)CC1=O | false | CCC1CC(C)(C(C)(C)C)CC1C | O=C1C=CCC1 | 202.275 | 51.2468 | 1.0989 | 3 | 0 | 27 | 51.21 |
CCN=C1SC(SN1CC)=NOC | CCN=c1sc(=NOC)sn1CC | false | CCCC1CC(CC)C(CCC)C1 | N=c1[nH]sc(=N)s1 | 219.335 | 54.536 | 1.0137 | 6 | 0 | 26 | 38.88 |
CC=COC1=CSC2=C1C(C)CO2 | CC=COc1csc2c1C(C)CO2 | false | CCCCC1CCC2CCC(C)C12 | c1cc2c(s1)OCC2 | 196.271 | 53.671 | 3.1564 | 3 | 0 | 25 | 18.46 |
O=S1(=O)CNC23CCC(C=C2)C3N1 | O=S1(=O)CNC23C=CC(CC2)C3N1 | false | CC1(C)CCC23CCC(CC2)C3C1 | O=S1(=O)CNC23C=CC(CC2)C3N1 | 200.263 | 48.4412 | -0.4463 | 3 | 2 | 25 | 58.2 |
CN1C=C(Cl)C(=N)N1N1CC1C#C | C#CC1CN1n1c(=N)c(Cl)cn1C | false | CCC1CC1C1C(C)CC(C)C1C | N=c1cc[nH]n1N1CC1 | 196.641 | 49.9727 | -0.08713 | 4 | 1 | 22 | 36.72 |
CC1CN=C(C1)N=C(N)S(O)(=O)=O | CC1CN=C(N=C(N)S(=O)(=O)O)C1 | false | CC1CCC(CC(C)C(C)(C)C)C1 | C1=NCCC1 | 205.239 | 49.254 | -0.3728 | 4 | 2 | 24 | 105.11 |
COCC1(C)C(C#C)N1NC(N)=S | C#CC1N(NC(N)=S)C1(C)COC | false | CCCC1(C)C(CC)C1CC(C)C | C1CN1 | 199.279 | 54.6621 | -0.5429 | 3 | 2 | 26 | 50.29 |
CC=C1COCC11ON=CS1(=O)=O | CC=C1COCC12ON=CS2(=O)=O | false | CCC1CCCC12CCCC2(C)C | C=C1COCC12ON=CS2(=O)=O | 203.219 | 45.8038 | 0.0475 | 5 | 0 | 22 | 64.96 |
CCC1C2C(=O)C1(CC)NS2(=O)=O | CCC1C2C(=O)C1(CC)NS2(=O)=O | true | CCC1C2C(C)C1(CC)CC2(C)C | O=C1C2CC1S(=O)(=O)N2 | 203.263 | 47.6535 | 0.0457 | 3 | 1 | 26 | 63.24 |
OC(CC#C)C(C=O)C1=CSC=N1 | C#CCC(O)C(C=O)c1cscn1 | false | CCCC(C)C(CC)C1CCCC1 | c1cscn1 | 195.243 | 50.3758 | 0.8098 | 4 | 1 | 22 | 50.19 |
OC1=CC2=NCC3(CNC3=O)N2S1 | O=C1NCC12CN=C1C=C(O)SN12 | false | CC1CC2CCC3(CCC3C)C2C1 | O=C1NCC12CN=C1C=CSN12 | 197.219 | 48.1845 | -0.3697 | 5 | 2 | 20 | 64.93 |
CC1CCCC1(OS(N)(=O)=O)C=O | CC1CCCC1(C=O)OS(N)(=O)=O | false | CCC1(CC(C)(C)C)CCCC1C | C1CCCC1 | 207.251 | 46.0022 | -0.0358 | 4 | 1 | 26 | 86.46 |
CN=C1C(C)NNC=C1S(N)(=O)=O | CN=C1C(S(N)(=O)=O)=CNNC1C | false | CCC1C(C)CCCC1C(C)(C)C | N=C1C=CNNC1 | 204.255 | 50.2826 | -1.3166 | 5 | 3 | 25 | 96.58 |
CCC(=NNC)C1=C(OC)C=CS1 | CCC(=NNC)c1sccc1OC | false | CCCC(CC)C1CCCC1CC | c1ccsc1 | 198.291 | 56.7587 | 2.0902 | 4 | 1 | 27 | 33.62 |
O=CC1OC(C2OC12)C1=CSC=C1 | O=CC1OC(c2ccsc2)C2OC12 | false | CCC1CC(C2CCCC2)C2CC12 | c1cc(C2OCC3OC32)cs1 | 196.227 | 46.658 | 1.1543 | 4 | 0 | 21 | 38.83 |
CCN=C1C=C(C)C=C(Cl)C(N)=N1 | CCN=c1cc(C)cc(Cl)c(N)n1 | false | CCCC1CC(C)CC(C)C(C)C1 | N=c1cccccn1 | 197.669 | 54.5004 | 1.54622 | 3 | 1 | 25 | 51.27 |
CC(=O)C1CC2=C(N1)SN(O)C2=O | CC(=O)C1Cc2c(sn(O)c2=O)N1 | false | CC(C)C1CC2CC(C)C(C)C2C1 | O=c1[nH]sc2c1CCN2 | 200.219 | 47.5592 | 0.0727 | 6 | 2 | 21 | 71.33 |
NC=NC1C=CCC=C1S(O)(=O)=O | NC=NC1C=CCC=C1S(=O)(=O)O | false | CCCC1CCCCC1C(C)(C)C | C1=CCC=CC1 | 202.235 | 49.856 | 0.0736 | 3 | 2 | 23 | 92.75 |
CN(C)C1=C(C=CCO)C(Cl)=CS1 | CN(C)c1scc(Cl)c1C=CCO | false | CCCCC1C(C)CCC1C(C)C | c1ccsc1 | 217.721 | 59.7758 | 2.473 | 3 | 1 | 25 | 23.47 |
NCCCN(CC1=NC=NS1)C=O | NCCCN(C=O)Cc1ncns1 | false | CCCCC(CC)CC1CCCC1 | c1ncsn1 | 200.267 | 50.0544 | -0.1547 | 5 | 1 | 25 | 72.11 |
C=CN1C(=O)C2CC(C2)CS1(=O)=O | C=CN1C(=O)C2CC(C2)CS1(=O)=O | true | CCC1C(C)C2CC(C2)CC1(C)C | O=C1NS(=O)(=O)CC2CC1C2 | 201.247 | 47.0438 | 0.3281 | 3 | 0 | 24 | 54.45 |
CC1C(C)N1N1C(=N)SC(C)=C1C | Cc1sc(=N)n(N2C(C)C2C)c1C | false | CC1CC(C)C(C2C(C)C2C)C1C | N=c1sccn1N1CC1 | 197.307 | 54.7787 | 1.37451 | 4 | 1 | 28 | 31.79 |
C=C1CC2CC3OC3C=C2S1(=O)=O | C=C1CC2CC3OC3C=C2S1(=O)=O | true | CC1CC2CC3CC3CC2C1(C)C | C=C1CC2CC3OC3C=C2S1(=O)=O | 198.243 | 47.5278 | 0.9898 | 3 | 0 | 23 | 46.67 |
CC1=NN(NC2=NSC=C2)C=C1Cl | Cc1nn(Nc2ccsn2)cc1Cl | false | CC1CC(CC2CCCC2)CC1C | c1cnn(Nc2ccsn2)c1 | 214.681 | 53.1087 | 2.17662 | 5 | 1 | 20 | 42.74 |
CC(C)C1COCS(=O)(=O)C2CC12 | CC(C)C1COCS(=O)(=O)C2CC12 | true | CC(C)C1CCCC(C)(C)C2CC12 | O=S1(=O)COCCC2CC21 | 204.291 | 49.9618 | 1.0496 | 3 | 0 | 29 | 43.37 |
CC(O)C1(N)C2CC(C2)OS1(=O)=O | CC(O)C1(N)C2CC(C2)OS1(=O)=O | true | CC(C)C1(C)C2CC(C2)CC1(C)C | O=S1(=O)CC2CC(C2)O1 | 207.251 | 45.116 | -0.8392 | 5 | 2 | 26 | 89.62 |
N#CCNC1CC(C1)C1=NSC=N1 | N#CCNC1CC(c2ncsn2)C1 | false | CCCCC1CC(C2CCCC2)C1 | c1nc(C2CCC2)ns1 | 194.263 | 49.2877 | 0.89728 | 5 | 1 | 23 | 61.6 |
C1CN2C=C(N=C2N1)C1=CSC=C1 | c1cc(-c2cn3c(n2)NCC3)cs1 | false | C1CCC(C2CC3CCCC3C2)C1 | c1cc(-c2cn3c(n2)NCC3)cs1 | 191.259 | 54.0297 | 2.0371 | 4 | 1 | 22 | 29.85 |
NC(C=C)C1=C2C=NON2C(=N)S1 | C=CC(N)c1sc(=N)n2oncc12 | false | CCC(C)C1CC(C)C2CCCC21 | N=c1scc2cnon12 | 196.235 | 48.3151 | 0.65407 | 6 | 2 | 21 | 80.31 |
CN(C)C(=S)N(C)C1=CC=CC1N | CN(C)C(=S)N(C)C1=CC=CC1N | true | CC(C)C(C)C(C)C1CCCC1C | C1=CCC=C1 | 197.307 | 59.2464 | 0.5457 | 2 | 1 | 28 | 32.5 |
CN1NCCC2=C(N)SC=C2C1=O | CN1NCCc2c(csc2N)C1=O | false | CC1CCCC2C(C)CCC2C1C | O=C1NNCCc2cscc21 | 197.263 | 52.5316 | 0.463 | 4 | 2 | 24 | 58.36 |
CC1(O)CCC2CC1C2S(C)(=O)=O | CC1(O)CCC2CC1C2S(C)(=O)=O | true | CC(C)(C)C1C2CCC(C)(C)C1C2 | C1CC2CC(C1)C2 | 204.291 | 50.0866 | 0.5805 | 3 | 1 | 29 | 54.37 |
CNC1=C(C(CO)=CN1)S(C)(=O)=O | CNc1[nH]cc(CO)c1S(C)(=O)=O | false | CCC1CCC(CC)C1C(C)(C)C | c1cc[nH]c1 | 204.251 | 49.372 | -0.0478 | 4 | 3 | 25 | 82.19 |
OS(=O)(=O)C12CC1C(=C)CN=CN2 | C=C1CN=CNC2(S(=O)(=O)O)CC12 | false | CC1CCCCC2(C(C)(C)C)CC12 | C=C1CN=CNC2CC12 | 202.235 | 48.0213 | -0.2219 | 4 | 2 | 23 | 78.76 |
CC12OC3C(C1=O)C3(O2)S(C)(=O)=O | CC12OC3C(C1=O)C3(S(C)(=O)=O)O2 | false | CC1C2C3CC1(C)CC32C(C)(C)C | O=C1C2OC3C(O2)C13 | 204.203 | 40.4348 | -0.9286 | 5 | 0 | 21 | 69.67 |
O=CNNCC=COC1=NC=CS1 | O=CNNCC=COc1nccs1 | false | CCCCCCCCC1CCCC1 | c1cscn1 | 199.235 | 49.0844 | 0.2862 | 5 | 2 | 22 | 63.25 |
CC(=C)CS(=O)(=O)NC(C=C)=NN | C=CC(=NN)NS(=O)(=O)CC(=C)C | false | CCC(CC)CC(C)(C)CC(C)C | 203.267 | 53.5559 | -0.0599 | 4 | 2 | 26 | 84.55 | |
CC1(CC(C1)C#N)NC(=S)N1CC1 | CC1(NC(=S)N2CC2)CC(C#N)C1 | false | CCC1CC(C)(CC(C)C2CC2)C1 | S=C(NC1CCC1)N1CC1 | 195.291 | 54.0487 | 0.86878 | 2 | 1 | 26 | 38.83 |
O=CC1CCC2C1CC1=NSC=C21 | O=CC1CCC2c3csnc3CC12 | false | CCC1CCC2C3CCCC3CC12 | c1snc2c1C1CCCC1C2 | 193.271 | 50.837 | 2.0079 | 3 | 0 | 24 | 29.96 |
CON1CCN=C2NC=C(S2)N=C1 | CON1C=NC2=CNC(=NCC1)S2 | false | CCC1CCCC2CCC(CC1)C2 | C1=NC2=CNC(=NCCN1)S2 | 198.251 | 53.3187 | 0.383 | 6 | 1 | 23 | 49.22 |
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