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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1CC2=CSN=C2C(C1)=CC | CC=C1CC(CC)Cc2csnc21 | false | CCC1CC(CC)C2CCCC2C1 | C=C1CCCc2csnc21 | 193.315 | 57.867 | 3.5188 | 2 | 0 | 28 | 12.89 |
CC1(C)CC=CN(N=C)S(=O)(=O)O1 | C=NN1C=CCC(C)(C)OS1(=O)=O | false | CCC1CCCC(C)(C)CC1(C)C | O=S1(=O)NC=CCCO1 | 204.251 | 49.2288 | 0.8614 | 4 | 0 | 25 | 58.97 |
CC1=CCNS(=O)(=O)C2(C)CC2C1 | CC1=CCNS(=O)(=O)C2(C)CC2C1 | true | CC1CCCC(C)(C)C2(C)CC2C1 | O=S1(=O)NCC=CCC2CC21 | 201.291 | 51.8085 | 1.0344 | 2 | 1 | 28 | 46.17 |
C=C1C2NCC1(ONS2(=O)=O)C=O | C=C1C2NCC1(C=O)ONS2(=O)=O | false | CCC12CCC(C1C)C(C)(C)CC2 | C=C1C2CNC1S(=O)(=O)NO2 | 204.207 | 42.8662 | -1.7258 | 5 | 2 | 21 | 84.5 |
CC(=NN1C=NSC1=O)C(=O)C=C | C=CC(=O)C(C)=Nn1cnsc1=O | false | CCC(C)C(C)CC1CCCC1C | O=c1[nH]cns1 | 197.219 | 50.085 | 0.2839 | 6 | 0 | 20 | 64.32 |
COC1CC2CN2C(=S)N(C1)C=C | C=CN1CC(OC)CC2CN2C1=S | false | CCC1CC(CC)C(C)C2CC2C1 | S=C1NCCCC2CN12 | 198.291 | 55.409 | 0.8197 | 2 | 0 | 27 | 15.48 |
C#CC1=CCCNCC2=CSC1=C2 | C#CC1=CCCNCc2csc1c2 | false | CCC1CCCCCC2CCC1C2 | C1=Cc2cc(cs2)CNCC1 | 189.283 | 57.4527 | 2.258 | 2 | 1 | 24 | 12.03 |
O=C1OC=CC1ON=C1NC=CS1 | O=C1OC=CC1ON=c1[nH]ccs1 | false | CC1CCCC1CCC1CCCC1 | O=C1OC=CC1ON=c1[nH]ccs1 | 198.203 | 44.3377 | 0.3476 | 5 | 1 | 19 | 63.68 |
NC1=C(N)C=C(S1)C(=O)C=CC=C | C=CC=CC(=O)c1cc(N)c(N)s1 | false | CCCCC(C)C1CC(C)C(C)C1 | c1ccsc1 | 194.259 | 56.8113 | 1.8374 | 4 | 2 | 23 | 69.11 |
CC=C1C(CO)C(C=C)=CS1(=O)=O | C=CC1=CS(=O)(=O)C(=CC)C1CO | false | CCC1CC(C)(C)C(CC)C1CC | C=C1CC=CS1(=O)=O | 200.259 | 51.5326 | 0.997 | 3 | 1 | 25 | 54.37 |
CC1CCCC(C)(C1C)S(O)(=O)=O | CC1CCCC(C)(S(=O)(=O)O)C1C | false | CC1CCCC(C)(C(C)(C)C)C1C | C1CCCCC1 | 206.307 | 52.1326 | 2.089 | 2 | 1 | 31 | 54.37 |
CCC1=C(CC(=O)NC=O)SN=C1 | CCc1cnsc1CC(=O)NC=O | false | CCCC(C)CC1CCCC1CC | c1cnsc1 | 198.247 | 49.4027 | 0.5206 | 4 | 1 | 23 | 59.06 |
CCC(=C)CN1OCC=CS1(=O)=O | C=C(CC)CN1OCC=CS1(=O)=O | false | CCC(C)CC1CCCCC1(C)C | O=S1(=O)C=CCON1 | 203.263 | 50.1488 | 1.0433 | 3 | 0 | 26 | 46.61 |
N=C1SC(=NN1C=O)C1=CCOC1 | N=c1sc(C2=CCOC2)nn1C=O | false | CCC1CC(C2CCCC2)CC1C | N=c1[nH]nc(C2=CCOC2)s1 | 197.219 | 46.9032 | -0.12403 | 6 | 1 | 20 | 67.97 |
CC1=C(C)C(=O)C2CC2S(=O)(=O)C1 | CC1=C(C)C(=O)C2CC2S(=O)(=O)C1 | true | CC1CC(C)(C)C2CC2C(C)C1C | O=C1C=CCS(=O)(=O)C2CC12 | 200.259 | 49.0628 | 0.7088 | 3 | 0 | 25 | 51.21 |
OC1=C2CC=CCNCCC(S2)=N1 | Oc1nc2sc1CC=CCNCC2 | false | CC1CC2CCCCCCCC1C2 | C1=CCc2cnc(s2)CCNC1 | 196.275 | 53.1965 | 1.0931 | 4 | 2 | 25 | 45.15 |
CC1=C(Cl)C(N)=C2OC=CN2C1=O | Cc1c(Cl)c(N)c2occn2c1=O | false | CC1C(C)C(C)C2CCCC2C1C | O=c1cccc2occn12 | 198.609 | 50.0924 | 1.43652 | 4 | 1 | 20 | 60.64 |
CC(C)CNC(=O)CC1=NC=CS1 | CC(C)CNC(=O)Cc1nccs1 | false | CC(C)CCC(C)CC1CCCC1 | c1cscn1 | 198.291 | 53.6657 | 1.4578 | 3 | 1 | 27 | 41.99 |
CC(O)C(C)N(C)C1=NSC=C1C | Cc1csnc1N(C)C(C)C(C)O | false | CC(C)C(C)C(C)C1CCCC1C | c1cnsc1 | 200.307 | 56.3968 | 1.65702 | 4 | 1 | 29 | 36.36 |
NC1C(CO)CCC2=C1C(Cl)=CS2 | NC1c2c(Cl)csc2CCC1CO | false | CCC1CCC2CCC(C)C2C1C | c1cc2c(s1)CCCC2 | 217.721 | 55.1542 | 1.956 | 3 | 2 | 25 | 46.25 |
CNC1CC2CC1OC(C)S2(=O)=O | CNC1CC2CC1OC(C)S2(=O)=O | true | CCC1CC2CC1CC(C)C2(C)C | O=S1(=O)COC2CCC1C2 | 205.279 | 49.1245 | -0.1036 | 4 | 1 | 28 | 55.4 |
OC1CC1C1N=CN2SC(=N)N=C12 | N=c1nc2n(s1)C=NC2C1CC1O | false | CC1CC2CCC(C3CC3C)C2C1 | N=c1nc2n(s1)C=NC2C1CC1 | 196.235 | 46.7035 | -0.26403 | 6 | 2 | 21 | 74.26 |
CC#CCC(CO)=CS(=O)(=O)CO | CC#CCC(=CS(=O)(=O)CO)CO | false | CCCCC(CC)CC(C)(C)CC | 204.247 | 49.2414 | -0.3594 | 4 | 2 | 25 | 74.6 | |
NN1C(=O)C2=CSC=C2C=C1CO | Nn1c(CO)cc2cscc2c1=O | false | CCC1CC2CCCC2C(C)C1C | O=c1[nH]ccc2cscc12 | 196.231 | 52.1582 | 0.2691 | 5 | 2 | 21 | 68.25 |
O=C1SN2SC3=C(CCNC3)C2=N1 | O=c1nc2c3c(sn2s1)CNCC3 | false | CC1CC2CC3CCCCC3C2C1 | O=c1nc2c3c(sn2s1)CNCC3 | 213.287 | 52.6267 | 0.4632 | 6 | 1 | 20 | 46.4 |
OCC1CNC(=S)NC=CC1=NO | OCC1CNC(=S)NC=CC1=NO | true | CCC1CCCC(C)CCC1CC | N=C1C=CNC(=S)NCC1 | 201.251 | 52.6737 | -0.5835 | 4 | 4 | 24 | 76.88 |
OC(C(=O)C(=O)C#C)C1=CC=CS1 | C#CC(=O)C(=O)C(O)c1cccs1 | false | CCC(C)C(C)C(C)C1CCCC1 | c1ccsc1 | 194.211 | 48.1258 | 0.5529 | 4 | 1 | 19 | 54.37 |
C1CC2N=C3SN=CN3NCC2=C1 | C1=NSC2=NC3CCC=C3CNN12 | false | C1CC2CCC3CCCC3CC2C1 | C1=NSC2=NC3CCC=C3CNN12 | 194.263 | 54.4647 | 0.9415 | 5 | 1 | 23 | 39.99 |
NCC1=CC(NC=NOC=O)=CS1 | NCc1cc(NC=NOC=O)cs1 | false | CCCCCCC1CCC(CC)C1 | c1ccsc1 | 199.235 | 51.4741 | 0.735 | 5 | 2 | 22 | 76.71 |
CC1=C(SC=N1)C1(C)CCCCC1 | Cc1ncsc1C1(C)CCCCC1 | false | CC1CCCC1C1(C)CCCCC1 | c1ncc(C2CCCCC2)s1 | 195.331 | 57.288 | 3.67332 | 2 | 0 | 30 | 12.89 |
CN1N2CCC(O)C2=C(Cl)C1=NO | Cn1c(=NO)c(Cl)c2n1CCC2O | false | CCC1C(C)C2CCC(C)C2C1C | N=c1cc2n([nH]1)CCC2 | 203.629 | 45.3393 | 0.207 | 5 | 2 | 23 | 62.68 |
CN1CC2ON=C3SNC(C)=C3C12 | CC1=C2C(=NOC3CN(C)C23)SN1 | false | CC1CCC2CCC3CC(C)C3C12 | C1=C2C(=NOC3CNC23)SN1 | 197.263 | 52.1527 | 0.5381 | 5 | 1 | 24 | 36.86 |
CC12CC3C(C(O)S(=O)(=O)O1)N3C2 | CC12CC3C(C(O)S(=O)(=O)O1)N3C2 | true | CC1C2C3CC(C)(CC32)CC1(C)C | O=S1(=O)CC2C3CC(CN32)O1 | 205.235 | 43.3156 | -1.12 | 5 | 1 | 24 | 66.61 |
C=C1CCC=NNCC2=C1SN=C2 | C=C1CCC=NNCc2cnsc21 | false | CC1CCCCCCC2CCCC12 | C=C1CCC=NNCc2cnsc21 | 193.275 | 55.7137 | 2.0255 | 4 | 1 | 24 | 37.28 |
CC1NC(=S)N2C1=NNC(C)C2=O | CC1NN=C2C(C)NC(=S)N2C1=O | false | CC1CCC2C(C)CC(C)C2C1C | O=C1CNN=C2CNC(=S)N12 | 198.251 | 52.0744 | -0.6032 | 4 | 2 | 23 | 56.73 |
CCC1(O)CNC1S(=O)(=O)CC=C | C=CCS(=O)(=O)C1NCC1(O)CC | false | CCCC(C)(C)C1CCC1(C)CC | C1CNC1 | 205.279 | 51.0153 | -0.3424 | 4 | 2 | 28 | 66.4 |
CC(OC(C)C#N)C=NNC(N)=S | CC(C#N)OC(C)C=NNC(N)=S | false | CCC(C)CC(C)CCCC(C)C | 200.267 | 54.0351 | 0.12258 | 4 | 2 | 25 | 83.43 | |
ClC1=CC2=C(OC1=O)C(=C)C1NC21 | C=C1c2oc(=O)c(Cl)cc2C2NC12 | false | CC1CC2C(C)C3CC3C2CC1C | C=C1c2oc(=O)ccc2C2NC12 | 195.605 | 48.6867 | 1.3329 | 3 | 1 | 19 | 52.15 |
OC1CC2=NNC(=S)NN2C2CC12 | OC1CC2=NNC(=S)NN2C2CC12 | true | CC1CCC2CC(C)C3CC3C2C1 | S=C1NN=C2CCC3CC3N2N1 | 198.251 | 50.6622 | -0.8523 | 4 | 3 | 23 | 59.89 |
ON=CC1=NSC(NC=N)=C1C=C | C=Cc1c(C=NO)nsc1NC=N | false | CCCC1CCC(CCC)C1CC | c1cnsc1 | 196.235 | 53.9919 | 1.61317 | 5 | 3 | 21 | 81.36 |
CC1=CC(OC=O)C2=CSC(C)=C12 | CC1=CC(OC=O)c2csc(C)c21 | false | CCCC1CC(C)C2C(C)CCC12 | C1=Cc2cscc2C1 | 194.255 | 52.597 | 2.68752 | 3 | 0 | 23 | 26.3 |
N#CC1(CNCC2=C1C=NS2)C#N | N#CC1(C#N)CNCc2sncc21 | false | CCC1(CC)CCCC2CCCC21 | c1nsc2c1CCNC2 | 190.231 | 46.7247 | 0.53126 | 5 | 1 | 19 | 72.5 |
CN1C2C(O)CC2(CO)ONC1=S | CN1C(=S)NOC2(CO)CC(O)C12 | false | CCC12CCC(C)C(C)C1C(C)C2 | S=C1NOC2CCC2N1 | 204.251 | 48.8103 | -1.3978 | 4 | 3 | 25 | 64.96 |
CCC(CO)CN=C1NC(=O)NS1 | CCC(CO)CN=c1[nH]c(=O)[nH]s1 | false | CCC(CC)CCC1CCC(C)C1 | N=c1[nH]c(=O)[nH]s1 | 203.267 | 50.5872 | -0.3163 | 4 | 3 | 26 | 81.24 |
CC1OC2CC3C(CCS3(=O)=O)C12 | CC1OC2CC3C(CCS3(=O)=O)C12 | true | CC1CC2CC3C(CCC3(C)C)C12 | O=S1(=O)CCC2C3COC3CC21 | 202.275 | 48.1238 | 0.5969 | 3 | 0 | 27 | 43.37 |
CCC1(CC2=CSC(N2)=NN)CO1 | CCC1(Cc2csc(=NN)[nH]2)CO1 | false | CCC1CCC(CC2(CC)CC2)C1 | N=c1[nH]c(CC2CO2)cs1 | 199.279 | 51.0981 | 0.5721 | 4 | 2 | 26 | 66.7 |
CC1CC(=CO1)S(=O)(=O)NN=CN | CC1CC(S(=O)(=O)NN=CN)=CO1 | false | CCCCC(C)(C)C1CCC(C)C1 | C1=COCC1 | 205.239 | 47.9819 | -0.542 | 4 | 2 | 24 | 93.78 |
CN1C(C1(C)C(N)=O)S(=O)(=O)NO | CN1C(S(=O)(=O)NO)C1(C)C(N)=O | false | CCC(C)(C)C1C(C)C1(C)C(C)C | C1CN1 | 209.227 | 42.9924 | -2.1895 | 5 | 3 | 24 | 112.5 |
CCN(C(=O)OC)C1=C(C)SN=N1 | CCN(C(=O)OC)c1nnsc1C | false | CCC(C)C(CC)C1CCCC1C | c1csnn1 | 201.251 | 50.071 | 1.43922 | 5 | 0 | 24 | 55.32 |
NCC1OC1C1=CC(C=NO)=NS1 | NCC1OC1c1cc(C=NO)ns1 | false | CCCC1CCC(C2CC2CC)C1 | c1cc(C2CO2)sn1 | 199.235 | 48.1629 | 0.3498 | 6 | 2 | 22 | 84.03 |
NN1C2C(OC2=O)C=CCNC1=S | NN1C(=S)NCC=CC2OC(=O)C21 | false | CC1CCCCC2CC(C)C2C1C | O=C1OC2C=CCNC(=S)NC12 | 199.235 | 49.4351 | -1.0996 | 4 | 2 | 22 | 67.59 |
CC12CCC(O)C1(C)ONS2(=O)=O | CC12ONS(=O)(=O)C1(C)CCC2O | false | CC1CCC2(C)C(C)(C)CCC12C | O=S1(=O)NOC2CCCC21 | 207.251 | 45.1913 | -0.4769 | 4 | 2 | 26 | 75.63 |
CC1CCC(C#C)C(O1)S(N)(=O)=O | C#CC1CCC(C)OC1S(N)(=O)=O | false | CCC1CCC(C)CC1C(C)(C)C | C1CCOCC1 | 203.263 | 48.9992 | 0.0493 | 3 | 1 | 26 | 69.39 |
CN(O)C(=N)C1=C2NC(=O)C2=CS1 | CN(O)C(=N)c1scc2c1NC2=O | false | CC(C)C(C)C1CCC2C(C)CC21 | O=C1Nc2cscc21 | 197.219 | 48.6504 | 0.96017 | 4 | 3 | 20 | 76.42 |
CC1(C)OC=C(CO)C1S(C)(=O)=O | CC1(C)OC=C(CO)C1S(C)(=O)=O | true | CCC1CCC(C)(C)C1C(C)(C)C | C1=COCC1 | 206.263 | 48.9646 | 0.0846 | 4 | 1 | 27 | 63.6 |
CC12CC1C1(CC2)CNC(=S)NO1 | CC12CCC3(CNC(=S)NO3)C1C2 | false | CC1CCC2(CC1)CCC1(C)CC12 | S=C1NCC2(CCC3CC32)ON1 | 198.291 | 53.0004 | 0.9545 | 2 | 2 | 27 | 33.29 |
CC1NCC2(CC2)C=NNS1(=O)=O | CC1NCC2(C=NNS1(=O)=O)CC2 | false | CC1CCC2(CCCC1(C)C)CC2 | O=S1(=O)CNCC2(C=NN1)CC2 | 203.267 | 49.6792 | -0.379 | 4 | 2 | 26 | 70.56 |
CNC=C1CC2OC(C=C2)S1(=O)=O | CNC=C1CC2C=CC(O2)S1(=O)=O | false | CCCC1CC2CCC(C2)C1(C)C | C=C1CC2C=CC(O2)S1(=O)=O | 201.247 | 48.4805 | 0.1468 | 4 | 1 | 24 | 55.4 |
CC#CC1=C(CCON=C)C=NS1 | C=NOCCc1cnsc1C#CC | false | CCCCCC1CCCC1CCC | c1cnsc1 | 194.259 | 53.871 | 1.6892 | 4 | 0 | 23 | 34.48 |
CC(=CNC1=CSC=C1)S(C)(=O)=O | CC(=CNc1ccsc1)S(C)(=O)=O | false | CC(CCC1CCCC1)C(C)(C)C | c1ccsc1 | 217.315 | 56.5425 | 2.0659 | 4 | 1 | 24 | 46.17 |
COC(=C)N1N=CSC1=NCC=C | C=CCN=c1scnn1C(=C)OC | false | CCCCC1CCCC1C(C)CC | N=c1[nH]ncs1 | 197.263 | 53.07 | 1.1059 | 5 | 0 | 24 | 39.41 |
CN(C1CC(N)C1)C(=N)S(O)(=O)=O | CN(C(=N)S(=O)(=O)O)C1CC(N)C1 | false | CC1CC(C(C)C(C)C(C)(C)C)C1 | C1CCC1 | 207.255 | 48.0357 | -0.76953 | 4 | 3 | 26 | 107.48 |
CNC(=S)N1C2C3CN3NC(=O)C12 | CNC(=S)N1C2C(=O)NN3CC3C21 | false | CCC(C)C1C2C(C)CC3CC3C12 | O=C1NN2CC2C2NC12 | 198.251 | 49.7094 | -1.7275 | 3 | 2 | 23 | 47.15 |
CC1(C)CCCN(C1)C1=CSC=C1 | CC1(C)CCCN(c2ccsc2)C1 | false | CC1(C)CCCC(C2CCCC2)C1 | c1cc(N2CCCCC2)cs1 | 195.331 | 59.547 | 3.3745 | 2 | 0 | 30 | 3.24 |
CC(=C)CN=C1ON2C=CSC2=N1 | C=C(C)CN=c1nc2sccn2o1 | false | CC(C)CCC1CC2CCCC2C1 | N=c1nc2sccn2o1 | 195.247 | 50.579 | 1.4656 | 5 | 0 | 22 | 42.8 |
CCOC1=CC2=C(O)C(CC2)=C1Cl | CCOc1cc2c(O)c(c1Cl)CC2 | false | CCCC1CC2CCC(C1C)C2C | c1cc2cc(c1)CC2 | 198.649 | 51.6938 | 2.5429 | 2 | 1 | 24 | 29.46 |
O=CC1=NNC(=S)N2CCC12C=O | O=CC1=NNC(=S)N2CCC12C=O | true | CCC1CCC(C)C2CCC12CC | S=C1NN=CC2CCN12 | 197.219 | 49.3507 | -0.9272 | 4 | 1 | 20 | 61.77 |
CC(O)CN=C1NC(=CS1)C(C)N | CC(O)CN=c1[nH]c(C(C)N)cs1 | false | CC(C)CCC1CCC(C(C)C)C1 | N=c1[nH]ccs1 | 201.295 | 53.3829 | 0.3774 | 4 | 3 | 28 | 74.4 |
CC#CS(=O)(=O)NNC(=O)C(C)=O | CC#CS(=O)(=O)NNC(=O)C(C)=O | true | CCCC(C)(C)CCC(C)C(C)C | 204.207 | 44.3292 | -1.4932 | 4 | 2 | 21 | 92.34 | |
CN1C(CC(=C1C)S(O)(=O)=O)=NO | CC1=C(S(=O)(=O)O)CC(=NO)N1C | false | CCC1CC(C(C)(C)C)C(C)C1C | N=C1CC=CN1 | 206.223 | 45.8501 | 0.2289 | 4 | 2 | 23 | 90.2 |
OC1=C(COC(C#C)C#N)C=NS1 | C#CC(C#N)OCc1cnsc1O | false | CCC(CC)CCC1CCCC1C | c1cnsc1 | 194.215 | 46.8018 | 0.89068 | 5 | 1 | 19 | 66.14 |
CC=C1C2C(OC1=C)C1=CSC=C21 | C=C1OC2c3cscc3C2C1=CC | false | CCC1C(C)CC2C3CCCC3C12 | C=C1OC2c3cscc3C2C1=C | 190.267 | 53.783 | 3.3766 | 2 | 0 | 23 | 9.23 |
CC(NC=O)=NC1=CSC(N)=C1O | CC(=Nc1csc(N)c1O)NC=O | false | CCCC(C)CC1CCC(C)C1C | c1ccsc1 | 199.235 | 52.3649 | 0.8318 | 5 | 3 | 22 | 87.71 |
OCC12CC(C1C=C)C1=CSC=C21 | C=CC1C2CC1(CO)c1cscc12 | false | CCC1C2CC1(CC)C1CCCC21 | c1scc2c1C1CC2C1 | 192.283 | 54.1278 | 2.2813 | 2 | 1 | 25 | 20.23 |
CNC1(C)COCC2=C1C(C)=CS2 | CNC1(C)COCc2scc(C)c21 | false | CCC1(C)CCCC2CCC(C)C21 | c1cc2c(s1)COCC2 | 197.303 | 55.1237 | 2.02132 | 3 | 1 | 28 | 21.26 |
CCN1NC2(C)CC2N(C)NC1=S | CCN1NC2(C)CC2N(C)NC1=S | true | CCC1CC2(C)CC2C(C)CC1C | S=C1NNC2CC2NN1 | 200.311 | 55.8224 | 0.0788 | 3 | 2 | 29 | 30.54 |
CC(N)C1=CC(Cl)=C(Cl)C(=O)N1C | CC(N)c1cc(Cl)c(Cl)c(=O)n1C | false | CC(C)C1CC(C)C(C)C(C)C1C | O=c1cccc[nH]1 | 221.087 | 54.3054 | 1.7118 | 3 | 1 | 23 | 48.02 |
OCC1=CS(=O)(=O)OC(CO1)C=C | C=CC1COC(CO)=CS(=O)(=O)O1 | false | CCC1CCC(CC)CC(C)(C)C1 | O=S1(=O)C=COCCO1 | 206.219 | 45.1106 | -0.2487 | 5 | 1 | 23 | 72.83 |
C=CC=C1NS(=O)(=O)NCCC1=O | C=CC=C1NS(=O)(=O)NCCC1=O | true | CCCC1CC(C)(C)CCCC1C | C=C1NS(=O)(=O)NCCC1=O | 202.235 | 47.9622 | -0.5469 | 3 | 2 | 23 | 75.27 |
CC1=NC2=C(OC3(C)CCOC23)S1 | Cc1nc2c(s1)OC1(C)CCOC21 | false | CC1CC2CC3(C)CCCC3C2C1 | c1nc2c(s1)OC1CCOC21 | 197.259 | 49.194 | 2.06402 | 4 | 0 | 24 | 31.35 |
CCS(=O)(=O)C1=NC(=N)ON1OC | CCS(=O)(=O)c1nc(=N)on1OC | false | CCC1CC(C)CC1C(C)(C)CC | N=c1nc[nH]o1 | 207.211 | 40.5785 | -1.19243 | 7 | 1 | 22 | 98.18 |
CC1CN(CC1=CS(C)(=O)=O)C=N | CC1CN(C=N)CC1=CS(C)(=O)=O | false | CCC1CC(C)C(CC(C)(C)C)C1 | C=C1CCNC1 | 202.279 | 52.4475 | 0.47367 | 3 | 1 | 27 | 61.23 |
CC1C(N)CC2=C1N(N=C2)C(N)=S | CC1c2c(cnn2C(N)=S)CC1N | false | CC(C)C1CCC2CC(C)C(C)C21 | c1n[nH]c2c1CCC2 | 196.279 | 54.5048 | -0.0383 | 4 | 2 | 25 | 69.86 |
CNCC1COC(ON=C)S1(=O)=O | C=NOC1OCC(CNC)S1(=O)=O | false | CCCC1CCC(CCC)C1(C)C | O=S1(=O)CCOC1 | 208.239 | 47.0085 | -1.0648 | 6 | 1 | 25 | 76.99 |
CC12NC(C3C1N3CC=O)S2(=O)=O | CC12NC(C3C1N3CC=O)S2(=O)=O | true | CCCC1C2C3CC(C)(C12)C3(C)C | O=S1(=O)C2NC1C1NC12 | 202.235 | 44.5945 | -1.688 | 5 | 1 | 23 | 66.25 |
NC(CO)C1=C(Cl)C(=O)NN1C=C | C=Cn1[nH]c(=O)c(Cl)c1C(N)CO | false | CCC(C)C1C(CC)CC(C)C1C | O=c1cc[nH][nH]1 | 203.629 | 50.4639 | -0.0776 | 4 | 3 | 23 | 84.04 |
OC1CC2=CC(Cl)=CN2NC2CC12 | OC1Cc2cc(Cl)cn2NC2CC12 | false | CC1CC2CC(C)C3CC3CC2C1 | c1cc2n(c1)NC1CC1CC2 | 198.653 | 50.4085 | 0.9905 | 3 | 2 | 24 | 37.19 |
NCC1=C2C=NSN2C2=C1N=CS2 | NCc1c2ncsc2n2sncc12 | false | CCC1C2CCCC2C2CCCC12 | c1nc2cc3cnsn3c2s1 | 210.287 | 54.1384 | 1.4642 | 6 | 1 | 19 | 56.21 |
CC12CC3CN1CS(=O)(=O)CC2N3 | CC12CC3CN1CS(=O)(=O)CC2N3 | true | CC1(C)CC2CC3CC(C1)C2(C)C3 | O=S1(=O)CC2NC3CC2N(C3)C1 | 202.279 | 49.0935 | -0.8229 | 4 | 1 | 27 | 49.41 |
CS(=O)(=O)CC=CCC1OCCO1 | CS(=O)(=O)CC=CCC1OCCO1 | true | CC(C)(C)CCCCC1CCCC1 | C1COCO1 | 206.263 | 49.1598 | 0.3502 | 4 | 0 | 27 | 52.6 |
CNN1CC2(C=C)C(C)CN2C1=S | C=CC12CN(NC)C(=S)N1CC2C | false | CCC1CC2(CC)C(C)CC2C1C | S=C1NCC2CCN12 | 197.307 | 57.1617 | 0.5978 | 2 | 1 | 28 | 18.51 |
CC1=C(N)N(CCO)C(CN)=C1Cl | Cc1c(Cl)c(CN)n(CCO)c1N | false | CCCC1C(C)C(C)C(C)C1CC | c1cc[nH]c1 | 203.673 | 53.5686 | 0.48312 | 4 | 3 | 27 | 77.2 |
O=S1(=O)COC2CCOC22COC12 | O=S1(=O)COC2CCOC23COC31 | false | CC1(C)CCC2CCCC23CCC13 | O=S1(=O)COC2CCOC23COC31 | 206.219 | 41.6998 | -0.7271 | 5 | 0 | 23 | 61.83 |
OCC1=C(C(=C)CC=C)C(=N)SN1 | C=CCC(=C)c1c(CO)[nH]sc1=N | false | CCCC(C)C1C(C)CCC1CC | N=c1cc[nH]s1 | 196.275 | 54.2952 | 1.63727 | 3 | 3 | 25 | 59.87 |
C=C1CS(=O)(=O)N2N=C3OCC3=C12 | C=C1CS(=O)(=O)n2nc3c(c21)CO3 | false | CC1CC(C)(C)C2CC3CCC3C12 | C=C1CS(=O)(=O)n2nc3c(c21)CO3 | 198.203 | 44.7778 | -0.0198 | 5 | 0 | 19 | 61.19 |
NC(=S)NN1CCCNCC1C#N | N#CC1CNCCCN1NC(N)=S | false | CCC1CCCCCC1CC(C)C | C1CNCCNC1 | 199.283 | 53.5148 | -1.07792 | 4 | 3 | 26 | 77.11 |
CNCCNC1=C(CN)SC=C1O | CNCCNc1c(O)csc1CN | false | CCCCCC1C(C)CCC1CC | c1ccsc1 | 201.295 | 56.2916 | 0.5437 | 5 | 4 | 28 | 70.31 |
OC1C=NN=CCC2=C(O)SN=C12 | Oc1snc2c1CC=NN=CC2O | false | CC1CCC2C(C)CCCCCC12 | C1=NN=CCc2nscc2C1 | 197.219 | 49.4266 | 0.4948 | 6 | 2 | 20 | 78.07 |
CNC1(CC(N)C1)C1=NSN=C1C | CNC1(c2nsnc2C)CC(N)C1 | false | CCC1(C2CCCC2C)CC(C)C1 | c1nsnc1C1CCC1 | 198.295 | 52.5931 | 0.38232 | 5 | 2 | 27 | 63.83 |
CNC1=C(OC(=O)S1)C1=NC=CS1 | CNc1sc(=O)oc1-c1nccs1 | false | CCC1CC(C)CC1C1CCCC1 | O=c1oc(-c2nccs2)cs1 | 214.271 | 53.5097 | 1.8665 | 6 | 1 | 19 | 55.13 |
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