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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1CNC(=S)N2CCC=C2C1=C | C=C1C2=CCCN2C(=S)NCC1N | false | CC1CCC(C)C2CCCC2C1C | C=C1CCNC(=S)N2CCC=C12 | 195.291 | 57.1221 | 0.3476 | 2 | 2 | 26 | 41.29 |
CN1C2C(C)(C)C2(N)CNNC1=S | CN1C(=S)NNCC2(N)C1C2(C)C | false | CC1CCCC2(C)C(C1C)C2(C)C | S=C1NNCC2CC2N1 | 200.311 | 55.9868 | -0.5832 | 3 | 3 | 29 | 53.32 |
CC1C2CCC1C(O2)=NNC(N)=S | CC1C2CCC1C(=NNC(N)=S)O2 | false | CC(C)CCC1CC2CCC1C2C | N=C1OC2CCC1C2 | 199.279 | 54.1171 | 0.578 | 3 | 2 | 26 | 59.64 |
CC(N)C(O)(CN)C1=C(O)C=CS1 | CC(N)C(O)(CN)c1sccc1O | false | CCC(C)(C(C)C)C1CCCC1C | c1ccsc1 | 202.279 | 52.5844 | -0.0528 | 5 | 4 | 27 | 92.5 |
NNS(=O)(=O)C1C(O)CCC1C=C | C=CC1CCC(O)C1S(=O)(=O)NN | false | CCC1CCC(C)C1C(C)(C)CC | C1CCCC1 | 206.267 | 48.9587 | -0.895 | 4 | 3 | 27 | 92.42 |
CCN1CC(CN)C2=CNSC2=N1 | CCN1CC(CN)C2=CNSC2=N1 | true | CCC1CC(CC)C2CCCC2C1 | C1=C2CCNN=C2SN1 | 198.295 | 56.0361 | 0.3456 | 5 | 2 | 27 | 53.65 |
CC1=C(C)C(=CS1)C(=O)NNC=N | Cc1scc(C(=O)NNC=N)c1C | false | CCCCC(C)C1CCC(C)C1C | c1ccsc1 | 197.263 | 53.1786 | 1.20641 | 3 | 3 | 24 | 64.98 |
O=CC1CC2(CN1)COCS2(=O)=O | O=CC1CC2(CN1)COCS2(=O)=O | true | CCC1CCC2(CCCC2(C)C)C1 | O=S1(=O)COCC12CCNC2 | 205.235 | 44.9415 | -1.3115 | 5 | 1 | 24 | 72.47 |
CN1C=NCCC2=C(Cl)C=NC=C12 | CN1C=NCCc2c(Cl)cncc21 | false | CC1CCCC2C(C)CCCCC12 | C1=NCCc2ccncc2N1 | 195.653 | 54.713 | 1.7556 | 3 | 0 | 23 | 28.49 |
CC1CC(O)C1CCOS(C)(=O)=O | CC1CC(O)C1CCOS(C)(=O)=O | true | CC1CC(C)C1CCCC(C)(C)C | C1CCC1 | 208.279 | 48.6906 | 0.3696 | 4 | 1 | 29 | 63.6 |
CN1CC(C)(CS1(=O)=O)NC1CC1 | CN1CC(C)(NC2CC2)CS1(=O)=O | false | CC1CC(C)(CC2CC2)CC1(C)C | O=S1(=O)CC(NC2CC2)CN1 | 204.295 | 50.9795 | -0.2277 | 3 | 1 | 29 | 49.41 |
CCC(CC1CCCS1(=O)=O)=NO | CCC(CC1CCCS1(=O)=O)=NO | true | CCC(CC)CC1CCCC1(C)C | O=S1(=O)CCCC1 | 205.279 | 50.9383 | 1.1939 | 4 | 1 | 28 | 66.73 |
CC1NC(=S)NCC2(CC2)C11CO1 | CC1NC(=S)NCC2(CC2)C12CO2 | false | CC1CCC2(CC2)C2(CC2)C(C)C1 | S=C1NCC2(CC2)C2(CN1)CO2 | 198.291 | 53.5484 | 0.4018 | 2 | 2 | 27 | 36.59 |
NC(=S)N(CC(=O)C=O)C=CC=O | NC(=S)N(C=CC=O)CC(=O)C=O | false | CCCCC(CC(C)CC)C(C)C | 200.219 | 49.7664 | -0.9874 | 4 | 1 | 21 | 80.47 | |
CC1=C2C(O)C3OC3CN=C2SN1 | CC1=C2C(=NCC3OC3C2O)SN1 | false | CC1CCC2CCC3CC3C(C)C12 | C1=C2CC3OC3CN=C2SN1 | 198.247 | 50.3965 | 0.0522 | 5 | 2 | 23 | 57.15 |
C=C1C=NOS(=O)(=O)CC1CC=O | C=C1C=NOS(=O)(=O)CC1CC=O | true | CCCC1CC(C)(C)CCCC1C | C=C1C=NOS(=O)(=O)CC1 | 203.219 | 46.6748 | 0.0936 | 5 | 0 | 22 | 72.8 |
CC(=N)NC(=C)C1COS(=O)(=O)O1 | C=C(NC(C)=N)C1COS(=O)(=O)O1 | false | CC(C)CC(C)C1CCC(C)(C)C1 | O=S1(=O)OCCO1 | 206.223 | 45.4212 | -0.25293 | 5 | 2 | 23 | 88.48 |
OC1C2CC=NNC2C2=NSN=C12 | OC1c2nsnc2C2NN=CCC12 | false | CC1C2CCCCC2C2CCCC12 | C1=NNC2c3nsnc3CC2C1 | 196.235 | 47.3445 | 0.2215 | 6 | 2 | 21 | 70.4 |
OC12CC1NN1SC=CC1=NN=C2 | OC12C=NN=C3C=CSN3NC1C2 | false | CC12CCCC3CCCC3CC1C2 | C1=CC2=NN=CC3CC3NN2S1 | 196.235 | 50.9875 | -0.1302 | 6 | 2 | 21 | 60.22 |
CC(C#C)N1OC(=O)CN(O)C1=S | C#CC(C)N1OC(=O)CN(O)C1=S | false | CCC(C)C1CC(C)CC(C)C1C | O=C1CNC(=S)NO1 | 200.219 | 47.3165 | -0.242 | 4 | 1 | 21 | 53.01 |
CC1=CC=C2NC(=S)NC(=N)C2C1 | CC1=CC=C2NC(=S)NC(=N)C2C1 | true | CC1CC(C)C2CC(C)CCC2C1 | N=C1NC(=S)NC2=CC=CCC12 | 193.275 | 56.5431 | 1.29147 | 2 | 3 | 24 | 47.91 |
N=C1NC(=CC#N)C2=C(O1)SC=C2 | N#CC=C1NC(=N)Oc2sccc21 | false | CCCC1CC(C)CC2CCCC12 | C=C1NC(=N)Oc2sccc21 | 191.215 | 49.3994 | 1.52935 | 4 | 2 | 18 | 68.9 |
C(NC1=CN=NS1)C1COC=CC1 | C1=COCC(CNc2cnns2)C1 | false | C1CCC(CCC2CCCC2)CC1 | C1=COCC(CNc2cnns2)C1 | 197.263 | 51.5977 | 1.5002 | 5 | 1 | 24 | 47.04 |
NC(=O)C1=C(O)SC(CC2CN2)=N1 | NC(=O)c1nc(CC2CN2)sc1O | false | CC(C)C1CC(CC2CC2)CC1C | c1csc(CC2CN2)n1 | 199.235 | 47.7914 | -0.5381 | 5 | 3 | 22 | 98.15 |
NC1=COC2=C1SC1=C2OCC1O | Nc1coc2c3c(sc12)C(O)CO3 | false | CC1CCC2C1CC1C(C)CCC12 | c1cc2sc3c(c2o1)OCC3 | 197.215 | 48.9582 | 1.5023 | 5 | 2 | 20 | 68.62 |
CC12CC1C(C(=N)N2)C1=CSC=N1 | CC12CC1C(c1cscn1)C(=N)N2 | false | CC1CC2(C)CC2C1C1CCCC1 | N=C1NC2CC2C1c1cscn1 | 193.275 | 52.2294 | 1.58577 | 3 | 2 | 24 | 48.77 |
CC1=C(Cl)C=C(Cl)C2=C1C=CC=C2 | Cc1c(Cl)cc(Cl)c2ccccc12 | false | CC1CC(C)C2CCCCC2C1C | c1ccc2ccccc2c1 | 211.091 | 58.705 | 4.45502 | 0 | 0 | 21 | 0 |
ON=C1N=CN2C1C(=C)CNC2=S | C=C1CNC(=S)N2C=NC(=NO)C12 | false | CCC1CCC2C(C)CCC(C)C12 | C=C1CNC(=S)N2C=NC(=N)C12 | 196.235 | 53.0812 | -0.0691 | 3 | 2 | 21 | 60.22 |
C=CC#CC1OC2CC2NS1(=O)=O | C=CC#CC1OC2CC2NS1(=O)=O | true | CCCCC1CC2CC2CC1(C)C | O=S1(=O)COC2CC2N1 | 199.231 | 47.0945 | -0.4076 | 3 | 1 | 22 | 55.4 |
OC1=C2CC3OC3CCCC(S1)=N2 | Oc1sc2nc1CC1OC1CCC2 | false | CC1CC2CCCC3CC3CC1C2 | c1sc2nc1CC1OC1CCC2 | 197.259 | 49.0818 | 1.4949 | 4 | 1 | 24 | 45.65 |
CC1C(C(CN)CC#C)N1C(N)=S | C#CCC(CN)C1C(C)N1C(N)=S | false | CCCC(CC)C1C(C)C1C(C)C | C1CN1 | 197.307 | 57.8688 | -0.0991 | 2 | 2 | 28 | 55.05 |
C1C2N1C1CNCC1C1=C2SN=C1 | c1nsc2c1C1CNCC1N1CC21 | false | C1CC2C3CCCC3C3CC3C2C1 | c1nsc2c1C1CNCC1N1CC21 | 193.275 | 50.9597 | 0.5688 | 4 | 1 | 24 | 27.93 |
CCC1C2CC(CC=C)S(=O)(=O)C12 | C=CCC1CC2C(CC)C2S1(=O)=O | false | CCCC1CC2C(CC)C2C1(C)C | O=S1(=O)CCC2CC21 | 200.303 | 53.1978 | 1.7742 | 2 | 0 | 29 | 34.14 |
NC1=CSC2=C1C(ON=CO2)C#N | N#CC1ON=COc2scc(N)c21 | false | CCC1CCCCC2CCC(C)C12 | C1=NOCc2ccsc2O1 | 195.203 | 47.2904 | 1.24728 | 6 | 1 | 18 | 80.63 |
CC12CNC(=S)N1CC(O)C(N)C2 | CC12CNC(=S)N1CC(O)C(N)C2 | true | CC1CC2C(C)CCC2(C)CC1C | S=C1NCC2CCCCN12 | 201.295 | 54.3109 | -0.9729 | 3 | 3 | 28 | 61.52 |
CN(C1=CN=CS1)C1=NNCC=C1 | CN(C1=NNCC=C1)c1cncs1 | false | CC(C1CCCCC1)C1CCCC1 | C1=CC(Nc2cncs2)=NNC1 | 194.263 | 55.0947 | 1.0522 | 5 | 1 | 23 | 40.52 |
CC1CCN=C(CNC1)NC(N)=S | CC1CCN=C(NC(N)=S)CNC1 | false | CC(C)CC1CCCC(C)CCC1 | C1=NCCCCNC1 | 200.311 | 58.8738 | -0.1525 | 3 | 3 | 29 | 62.44 |
CN=C1SN(CC#N)C(=N1)C(C)C | CN=c1nc(C(C)C)n(CC#N)s1 | false | CCCC1CC(CC)CC1C(C)C | N=c1nc[nH]s1 | 196.279 | 51.293 | 1.12208 | 5 | 0 | 25 | 53.97 |
CC(C)(C#N)C(=N)NC1=CC=NS1 | CC(C)(C#N)C(=N)Nc1ccns1 | false | CCC(C)(C)C(C)CC1CCCC1 | c1cnsc1 | 194.263 | 52.8574 | 2.08205 | 4 | 2 | 23 | 72.56 |
CC1C2OC(C)(CCC1O)S2(=O)=O | CC1C(O)CCC2(C)OC1S2(=O)=O | false | CC1CCC2(C)CC(C1C)C2(C)C | O=S1(=O)C2CCCCC1O2 | 206.263 | 46.6026 | 0.2645 | 4 | 1 | 27 | 63.6 |
NCC1NC1C(=C)OC1=CC=CS1 | C=C(Oc1cccs1)C1NC1CN | false | CCC1CC1C(C)CC1CCCC1 | C=C(Oc1cccs1)C1CN1 | 196.275 | 53.8531 | 0.9397 | 4 | 2 | 25 | 57.19 |
CC1C=CCC2=C1C(=O)N(S2)C=N | CC1C=CCc2sn(C=N)c(=O)c21 | false | CCC1CC2CCCC(C)C2C1C | O=c1[nH]sc2c1CC=CC2 | 194.259 | 54.0197 | 1.58077 | 4 | 1 | 23 | 45.85 |
CCN(OCC=O)S(=O)(=O)NC=C | C=CNS(=O)(=O)N(CC)OCC=O | false | CCCCC(CC)C(C)(C)CCC | 208.239 | 46.6485 | -0.5833 | 4 | 1 | 25 | 75.71 | |
CN1C(=S)NCC2=CCCC2=C1C | CC1=C2CCC=C2CNC(=S)N1C | false | CC1CCC2CCCC2C(C)C1C | S=C1NC=C2CCC=C2CN1 | 194.303 | 58.3807 | 1.8005 | 1 | 1 | 27 | 15.27 |
CC1C2C(C=NN2S1(=O)=O)C(N)=N | CC1C2C(C(=N)N)C=NN2S1(=O)=O | false | CC(C)C1CCC2C1C(C)C2(C)C | O=S1(=O)CC2CC=NN21 | 202.239 | 47.9049 | -1.05953 | 4 | 2 | 23 | 99.61 |
CN1CC1C1CCC2=NSC(C)=C12 | Cc1snc2c1C(C1CN1C)CC2 | false | CC1CC1C1CCC2CCC(C)C21 | c1snc2c1C(C1CN1)CC2 | 194.303 | 54.331 | 1.79532 | 3 | 0 | 27 | 15.9 |
CC1=NC=C(S1)C1NC1CCC=C | C=CCCC1NC1c1cnc(C)s1 | false | CCCCC1CC1C1CCC(C)C1 | c1ncc(C2CN2)s1 | 194.303 | 55.9467 | 2.43062 | 3 | 1 | 27 | 34.83 |
O=S1(=O)C2CC3CC3C2C1C1CN1 | O=S1(=O)C2CC3CC3C2C1C1CN1 | true | CC1(C)C2CC3CC3C2C1C1CC1 | O=S1(=O)C2CC3CC3C2C1C1CN1 | 199.275 | 47.9905 | -0.2202 | 3 | 1 | 26 | 56.08 |
OC1=CSC2=C1OC=CC(=O)C=C2 | O=C1C=COc2c(O)csc2C=C1 | false | CC1CCCC2C(C)CCC2CC1 | O=C1C=COc2ccsc2C=C1 | 194.211 | 49.7928 | 1.9421 | 4 | 1 | 19 | 46.53 |
CC1=C2C(NCC(=O)NC2=C)=NS1 | C=C1NC(=O)CNc2nsc(C)c21 | false | CC1CCC2CCC(C)C2C(C)C1 | C=C1NC(=O)CNc2nscc21 | 195.247 | 52.5174 | 0.96392 | 4 | 2 | 22 | 54.02 |
C=CC1=CCN2SC3=NSN=C3N12 | C=CC1=CCN2Sc3nsnc3N12 | false | CCC1CCC2CC3CCCC3C12 | C1=CN2c3nsnc3SN2C1 | 210.287 | 53.231 | 1.6657 | 6 | 0 | 19 | 32.26 |
OC1CC(C2CCO2)C(=O)S1(=O)=O | O=C1C(C2CCO2)CC(O)S1(=O)=O | false | CC1CC(C2CCC2)C(C)C1(C)C | O=C1C(C2CCO2)CCS1(=O)=O | 206.219 | 42.3976 | -0.945 | 5 | 1 | 23 | 80.67 |
CC1ONS(=O)(=O)C1=C(C)N=CN | CC(N=CN)=C1C(C)ONS1(=O)=O | false | CCCC(C)C1C(C)CCC1(C)C | C=C1CONS1(=O)=O | 205.239 | 47.9819 | -0.542 | 4 | 2 | 24 | 93.78 |
CC1C(=O)C2=C(O)SC(NC=O)=C12 | CC1C(=O)c2c(O)sc(NC=O)c21 | false | CCCC1CC(C)C2C(C)C(C)C12 | O=C1Cc2cscc21 | 197.215 | 48.416 | 1.3218 | 4 | 2 | 20 | 66.4 |
CC1CC2=C(C=NS2)C1(C)NC=O | CC1Cc2sncc2C1(C)NC=O | false | CCCC1(C)C(C)CC2CCCC21 | c1nsc2c1CCC2 | 196.275 | 51.5337 | 1.2965 | 3 | 1 | 25 | 41.99 |
CC1C2NNC(=S)NNC2C1C#C | C#CC1C(C)C2NNC(=S)NNC12 | false | CCC1C(C)C2CCC(C)CCC12 | S=C1NNC2CCC2NN1 | 196.279 | 54.2038 | -0.8904 | 3 | 4 | 25 | 48.12 |
OC1C2NCC1(C=C2)C1=NSC=C1 | OC1C2C=CC1(c1ccsn1)CN2 | false | CC1C2CCC1(C1CCCC1)CC2 | C1=CC2(c3ccsn3)CNC1C2 | 194.259 | 50.7295 | 0.2834 | 4 | 2 | 23 | 45.15 |
O=S1(=O)CCC2C3C(=NNC123)C#C | C#CC1=NNC23C(CCS2(=O)=O)C13 | false | CCC1CCC23C(CCC2(C)C)C13 | O=S1(=O)CCC2C3C=NNC321 | 196.231 | 47.5185 | -0.6604 | 4 | 1 | 21 | 58.53 |
CN1OCCOC=CN(C)S1(=O)=O | CN1C=COCCON(C)S1(=O)=O | false | CC1CCCCCCC(C)C1(C)C | O=S1(=O)NC=COCCON1 | 208.239 | 45.4898 | -0.4722 | 4 | 0 | 25 | 59.08 |
CNN=C1OC2=C(CN(C2)C=N)S1 | CNN=c1oc2c(s1)CN(C=N)C2 | false | CCCC1CC2CC(CC)CC2C1 | N=c1oc2c(s1)CNC2 | 198.251 | 49.2384 | 0.29887 | 5 | 2 | 23 | 64.62 |
N=C1NC2CCOC=C2S(=O)(=O)N1 | N=C1NC2CCOC=C2S(=O)(=O)N1 | true | CC1CC2CCCCC2C(C)(C)C1 | N=C1NC2CCOC=C2S(=O)(=O)N1 | 203.223 | 45.3579 | -0.92593 | 4 | 3 | 22 | 91.28 |
O=S1(=O)CCN1OC1CC2CC2O1 | O=S1(=O)CCN1OC1CC2CC2O1 | true | CC1(C)CCC1CC1CC2CC2C1 | O=S1(=O)CCN1OC1CC2CC2O1 | 205.235 | 42.9628 | -0.3017 | 4 | 0 | 24 | 55.84 |
CN(CCCO)C1=COC(C)=C1Cl | Cc1occ(N(C)CCCO)c1Cl | false | CCCCC(C)C1CCC(C)C1C | c1ccoc1 | 203.669 | 53.4278 | 2.06002 | 3 | 1 | 27 | 36.61 |
NC(=S)N1CC2(CC2)C(=C)OC1=C | C=C1OC(=C)C2(CC2)CN1C(N)=S | false | CC(C)C1CC2(CC2)C(C)CC1C | C=C1NCC2(CC2)C(=C)O1 | 196.275 | 54.5234 | 1.3273 | 2 | 1 | 25 | 38.49 |
OC1=C2NCCOC(=N)NC2=CS1 | N=C1Nc2csc(O)c2NCCO1 | false | CC1CCCCC2C(C)CCC2C1 | N=C1Nc2cscc2NCCO1 | 199.235 | 51.7749 | 1.24247 | 5 | 4 | 22 | 77.37 |
CC1(C=O)C=C2C=CC=C2S1(=O)=O | CC1(C=O)C=C2C=CC=C2S1(=O)=O | true | CCC1(C)CC2CCCC2C1(C)C | O=S1(=O)CC=C2C=CC=C21 | 196.227 | 48.6948 | 0.7525 | 3 | 0 | 21 | 51.21 |
CCC(C=C)(C#N)N1SC=CC1=N | C=CC(C#N)(CC)n1sccc1=N | false | CCC(CC)(CC)C1CCCC1C | N=c1ccs[nH]1 | 193.275 | 52.2387 | 1.84395 | 4 | 1 | 24 | 52.57 |
OS(=O)(=O)C1CC2CCC3NC3C12 | O=S(=O)(O)C1CC2CCC3NC3C21 | false | CC(C)(C)C1CC2CCC3CC3C21 | C1CC2NC2C2CCC12 | 203.263 | 46.8793 | 0.0131 | 3 | 2 | 26 | 76.31 |
CN(C)C(=N)C(=C)C1=CSN=C1N | C=C(C(=N)N(C)C)c1csnc1N | false | CC(C)C(C)C(C)C1CCCC1C | c1cnsc1 | 196.279 | 56.9741 | 1.27737 | 4 | 2 | 25 | 66 |
NC1=CSC(=N1)C1C=CC(=C)C1=O | C=C1C=CC(c2nc(N)cs2)C1=O | false | CC1CCC(C2CCC(C)C2C)C1 | C=C1C=CC(c2nccs2)C1=O | 192.243 | 52.5544 | 1.504 | 4 | 1 | 21 | 55.98 |
NC(=O)N1OC2=C(NC=C2Cl)C1=C | C=C1c2[nH]cc(Cl)c2ON1C(N)=O | false | CC(C)C1CC2C(C)CCC2C1C | C=C1NOc2cc[nH]c21 | 199.597 | 46.8871 | 1.3269 | 2 | 2 | 19 | 71.35 |
CCCCC1OC2=CSN=C2C=C1 | CCCCC1C=Cc2nscc2O1 | false | CCCCC1CCC2CCCC2C1 | C1=Cc2nscc2OC1 | 195.287 | 55.089 | 3.1075 | 3 | 0 | 26 | 22.12 |
CCOCOCC1CCCS1(=O)=O | CCOCOCC1CCCS1(=O)=O | true | CCCCCCC1CCCC1(C)C | O=S1(=O)CCCC1 | 208.279 | 49.2538 | 0.5742 | 4 | 0 | 29 | 52.6 |
CC(=O)NNC(=S)N1NC2CC1C2 | CC(=O)NNC(=S)N1NC2CC1C2 | true | CC(C)CCC(C)C1CC2CC1C2 | C1C2CC1NN2 | 200.267 | 51.3351 | -0.7368 | 3 | 3 | 25 | 56.4 |
COCCC1=NN2SC=C(Cl)C2=N1 | COCCc1nc2c(Cl)csn2n1 | false | CCCCC1CC2CCC(C)C2C1 | c1nc2ccsn2n1 | 217.681 | 51.454 | 1.6331 | 5 | 0 | 21 | 39.42 |
CC1C2NC(=S)NNC(=N)C#CC12 | CC1C2C#CC(=N)NNC(=S)NC12 | false | CC1CCC(C)CC2C(C)C2CC1 | N=C1C#CC2CC2NC(=S)NN1 | 194.263 | 53.9498 | -0.41613 | 2 | 4 | 23 | 59.94 |
CC1NC(C#C)C2=C(N=CS2)C1C | C#CC1NC(C)C(C)c2ncsc21 | false | CCC1CC(C)C(C)C2CCCC12 | c1nc2c(s1)CNCC2 | 192.287 | 54.7007 | 1.9126 | 3 | 1 | 25 | 24.92 |
CC1CNC(=S)NC=C(NC=N)O1 | CC1CNC(=S)NC=C(NC=N)O1 | true | CCCC1CCC(C)CCC(C)C1 | S=C1NC=COCCN1 | 200.267 | 54.2858 | -0.13523 | 3 | 4 | 25 | 69.17 |
NC1=C2OS(=O)(=O)CCN2C(O)=C1 | Nc1cc(O)n2c1OS(=O)(=O)CC2 | false | CC1CC(C)C2CC(C)(C)CCC12 | O=S1(=O)CCn2cccc2O1 | 204.207 | 44.924 | -0.5019 | 6 | 2 | 21 | 94.55 |
CC1=NSC(C2OC=NO2)=C1CO | Cc1nsc(C2OC=NO2)c1CO | false | CCC1C(C)CCC1C1CCCC1 | C1=NOC(c2ccns2)O1 | 200.219 | 46.1768 | 0.93252 | 6 | 1 | 21 | 63.94 |
CC1=NN=CC1NS(=O)(=O)C1CC1 | CC1=NN=CC1NS(=O)(=O)C1CC1 | true | CC1CCCC1CC(C)(C)C1CC1 | O=S(=O)(NC1C=NN=C1)C1CC1 | 201.251 | 50.4665 | -0.1029 | 4 | 1 | 24 | 70.89 |
CC=C1CC(C)CC=C(C)S1(=O)=O | CC=C1CC(C)CC=C(C)S1(=O)=O | true | CCC1CC(C)CCC(C)C1(C)C | C=C1CCCC=CS1(=O)=O | 200.303 | 54.8318 | 2.6387 | 2 | 0 | 29 | 34.14 |
OC=C1C=C(O)C2=C1C=C(S2)C#C | C#Cc1cc2c(s1)C(O)=CC2=CO | false | CCC1CC2C(C)CC(CC)C2C1 | C=C1C=Cc2sccc21 | 190.223 | 53.4656 | 2.5408 | 3 | 2 | 19 | 40.46 |
CC=CC(N)C(CNC(N)=S)=NO | CC=CC(N)C(CNC(N)=S)=NO | true | CCCC(C)C(CC)CCC(C)C | 202.283 | 56.799 | -0.4468 | 4 | 4 | 27 | 96.66 | |
CCC(N)(C1CCC1O)S(O)(=O)=O | CCC(N)(C1CCC1O)S(=O)(=O)O | false | CCC(C)(C1CCC1C)C(C)(C)C | C1CCC1 | 209.267 | 47.4888 | -0.2899 | 4 | 3 | 28 | 100.62 |
CC1C(CNC(N)=S)OC1C(C)=C | C=C(C)C1OC(CNC(N)=S)C1C | false | CC(C)CCC1CC(C(C)C)C1C | C1COC1 | 200.307 | 57.4271 | 0.7992 | 2 | 2 | 29 | 47.28 |
O=CC12COC3CCC(C13)S2(=O)=O | O=CC12COC3CCC(C31)S2(=O)=O | false | CCC12CCC3CCC(C31)C2(C)C | O=S1(=O)C2CCC3OCC1C32 | 202.231 | 43.9668 | -0.4701 | 4 | 0 | 23 | 60.44 |
OC1=CC=C2CNNS(=O)(=O)ON12 | O=S1(=O)NNCc2ccc(O)n2O1 | false | CC1CCC2CCCC(C)(C)CC12 | O=S1(=O)NNCc2cccn2O1 | 205.195 | 41.572 | -1.5251 | 6 | 3 | 20 | 92.59 |
C=C1COC(=C1)C1=CCNS1(=O)=O | C=C1C=C(C2=CCNS2(=O)=O)OC1 | false | CC1CCC(C2CCCC2(C)C)C1 | C=C1C=C(C2=CCNS2(=O)=O)OC1 | 199.231 | 48.1805 | 0.2736 | 3 | 1 | 22 | 55.4 |
NC(=S)N(NCC#C)C1=CCOC1 | C#CCNN(C(N)=S)C1=CCOC1 | false | CCCCC(C(C)C)C1CCCC1 | C1=CCOC1 | 197.263 | 54.3621 | -0.4161 | 3 | 2 | 24 | 50.52 |
CC1CN2N=C3NS(=O)(=O)OC3C12 | CC1CN2N=C3NS(=O)(=O)OC3C12 | true | CC1CC2CC3CC(C)(C)CC3C12 | O=S1(=O)NC2=NN3CCC3C2O1 | 203.223 | 44.0215 | -1.133 | 5 | 1 | 22 | 71 |
O=C1C=CCN2N1CC1=C2SC=C1 | O=C1C=CCN2c3sccc3CN12 | false | CC1CCCC2C1CC1CCCC12 | O=C1C=CCN2c3sccc3CN12 | 192.243 | 51.355 | 1.3815 | 3 | 0 | 21 | 23.55 |
CC1C(O)CC1C1=COS(=O)(=O)C1 | CC1C(O)CC1C1=COS(=O)(=O)C1 | true | CC1CC(C2CCC(C)(C)C2)C1C | O=S1(=O)CC(C2CCC2)=CO1 | 204.247 | 46.2326 | 0.2472 | 4 | 1 | 25 | 63.6 |
CC#CC(OC=O)C1=CC(C)=CS1 | CC#CC(OC=O)c1cc(C)cs1 | false | CCCC(CCC)C1CCC(C)C1 | c1ccsc1 | 194.255 | 52.396 | 2.29392 | 3 | 0 | 23 | 26.3 |
CC1=C(N)SC2=C1OCC(=C)C2=C | C=C1COc2c(sc(N)c2C)C1=C | false | CC1CC2C(C)C(C)CCC2C1C | C=C1COc2ccsc2C1=C | 193.271 | 57.1374 | 2.60052 | 3 | 1 | 24 | 35.25 |
NC1C(C2CO2)N(C(N)=O)S1(=O)=O | NC(=O)N1C(C2CO2)C(N)S1(=O)=O | false | CC(C)C1C(C2CC2)C(C)C1(C)C | O=S1(=O)CC(C2CO2)N1 | 207.211 | 41.8456 | -2.2373 | 5 | 2 | 22 | 119.02 |
CN1C2C3NN=CC23C(N)S1(=O)=O | CN1C2C3NN=CC32C(N)S1(=O)=O | false | CC1C2C3CCCC32C(C)C1(C)C | O=S1(=O)CC23C=NNC2C3N1 | 202.239 | 46.2949 | -2.1274 | 5 | 2 | 23 | 87.79 |
CC(O)(C=O)C(C)(C)C1=NN=NS1 | CC(O)(C=O)C(C)(C)c1nnns1 | false | CCC(C)(C)C(C)(C)C1CCCC1 | c1nnns1 | 201.251 | 47.4178 | 0.1606 | 6 | 1 | 24 | 75.97 |
C=C1OC2CC3=C(SC(=O)N3)C2=C1 | C=C1C=C2c3sc(=O)[nH]c3CC2O1 | false | CC1CC2CC3CC(C)CC3C2C1 | C=C1C=C2c3sc(=O)[nH]c3CC2O1 | 193.227 | 50.6337 | 1.2884 | 3 | 1 | 20 | 42.09 |
C=C1NC(=N)C(C=O)C2=C1C=NS2 | C=C1NC(=N)C(C=O)c2sncc21 | false | CCC1C(C)CC(C)C2CCCC12 | C=C1NC(=N)Cc2sncc21 | 193.231 | 50.8154 | 0.97677 | 4 | 2 | 20 | 65.84 |
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