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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCNC(=S)NCC1C(C)C1N | CCCNC(=S)NCC1C(C)C1N | true | CCCCC(C)CCC1C(C)C1C | C1CC1 | 201.339 | 59.5238 | 0.4537 | 2 | 3 | 32 | 50.08 |
NCCOC(=O)NCC1=CSN=C1 | NCCOC(=O)NCc1cnsc1 | false | CCCCC(C)CCC1CCCC1 | c1cnsc1 | 201.251 | 49.3561 | 0.328 | 5 | 2 | 24 | 77.24 |
OC(C#C)=C(OC=C)C1=CSN=C1 | C#CC(O)=C(OC=C)c1cnsc1 | false | CCCC(C(C)CC)C1CCCC1 | c1cnsc1 | 193.227 | 51.7778 | 2.163 | 4 | 1 | 20 | 42.35 |
C=CCC=CC(=O)S(=O)(=O)CC=O | C=CCC=CC(=O)S(=O)(=O)CC=O | true | CCCCCC(C)C(C)(C)CCC | 202.231 | 48.8118 | 0.259 | 4 | 0 | 23 | 68.28 | |
CC(O)C1CCCNS(=O)(=O)C1C | CC(O)C1CCCNS(=O)(=O)C1C | true | CC(C)C1CCCCC(C)(C)C1C | O=S1(=O)CCCCCN1 | 207.295 | 50.7893 | 0.0851 | 3 | 2 | 30 | 66.4 |
NC1=C(SN=C1)C(OC=C)=CC=O | C=COC(=CC=O)c1sncc1N | false | CCCC(CCC)C1CCCC1C | c1cnsc1 | 196.231 | 51.8494 | 1.4252 | 5 | 1 | 21 | 65.21 |
CC(C#C)C(=O)NC(=S)N(O)C=N | C#CC(C)C(=O)NC(=S)N(O)C=N | false | CCC(C)C(C)CC(C)C(C)CC | 199.235 | 51.1469 | -0.04493 | 4 | 3 | 22 | 76.42 | |
CC(C)=COCC1=C(Cl)C(N)=NO1 | CC(C)=COCc1onc(N)c1Cl | false | CC(C)CCCC1CCC(C)C1C | c1cnoc1 | 202.641 | 50.1454 | 2.3505 | 4 | 1 | 24 | 61.28 |
C=C1NS(=O)(=O)C(=O)C2(NC12)C#N | C=C1NS(=O)(=O)C(=O)C2(C#N)NC12 | false | CCC12CC1C(C)CC(C)(C)C2C | C=C1NS(=O)(=O)C(=O)C2NC12 | 199.191 | 41.4702 | -1.80612 | 5 | 2 | 18 | 108.97 |
CN(C)C1=CSC2=C1NC=C2N=N | CN(C)c1csc2c(N=N)c[nH]c12 | false | CCC1CCC2C(C(C)C)CCC12 | c1cc2sccc2[nH]1 | 194.263 | 55.3104 | 2.95787 | 4 | 2 | 23 | 55.24 |
ClC1=CC=C2C=C1CCC=CC#C2 | Clc1ccc2cc1CCC=CC#C2 | false | CC1CCC2CCCCCCC1C2 | C1#Cc2cccc(c2)CCC=C1 | 188.657 | 55.791 | 3.1939 | 0 | 0 | 22 | 0 |
CN1C2CC2C(C1=N)C1=CN=CS1 | CN1C(=N)C(c2cncs2)C2CC21 | false | CC1C(C)C(C2CCCC2)C2CC12 | N=C1NC2CC2C1c1cncs1 | 193.275 | 52.2397 | 1.53787 | 3 | 1 | 24 | 39.98 |
CC1=C(C)C(CO1)=NNS(C)(=O)=O | CC1=C(C)C(=NNS(C)(=O)=O)CO1 | false | CC1CCC(CCC(C)(C)C)C1C | N=C1C=COC1 | 204.251 | 49.7405 | 0.2157 | 4 | 1 | 25 | 67.76 |
CC12OC1CN(NC(N)=S)C2CO | CC12OC1CN(NC(N)=S)C2CO | true | CCC1C(CC(C)C)CC2CC21C | C1NCC2OC12 | 203.267 | 50.7789 | -1.4314 | 4 | 3 | 26 | 74.05 |
CC1OC(=C)CC=C(C#C)S1(=O)=O | C#CC1=CCC(=C)OC(C)S1(=O)=O | false | CCC1CCC(C)CC(C)C1(C)C | C=C1CC=CS(=O)(=O)CO1 | 198.243 | 50.1398 | 1.1983 | 3 | 0 | 23 | 43.37 |
C=C(CCC=O)CC1CNS1(=O)=O | C=C(CCC=O)CC1CNS1(=O)=O | true | CCCCC(C)CC1CCC1(C)C | O=S1(=O)CCN1 | 203.263 | 49.7655 | 0.2134 | 3 | 1 | 26 | 63.24 |
NCC#CC#CC1=C(O)SC(=N)N1 | N=c1[nH]c(C#CC#CCN)c(O)s1 | false | CCCCCCC1CC(C)CC1C | N=c1[nH]ccs1 | 193.231 | 49.8976 | -0.42513 | 4 | 4 | 20 | 85.89 |
CC1CC=C(C)C=C(C)CS1(=O)=O | CC1=CCC(C)S(=O)(=O)CC(C)=C1 | false | CC1CCC(C)C(C)(C)CC(C)C1 | O=S1(=O)CC=CC=CCC1 | 200.303 | 55.3798 | 2.086 | 2 | 0 | 29 | 34.14 |
CC1(C)N=CNC(=S)NOC1CN | CC1(C)N=CNC(=S)NOC1CN | true | CCC1CCC(C)CCCC1(C)C | S=C1NC=NCCON1 | 202.283 | 55.3678 | -0.4701 | 4 | 3 | 27 | 71.67 |
CC(=O)C=C(NC(N)=O)S(N)(=O)=O | CC(=O)C=C(NC(N)=O)S(N)(=O)=O | true | CC(C)CC(CC(C)C)C(C)(C)C | 207.211 | 44.5903 | -1.6264 | 4 | 3 | 22 | 132.35 | |
CC1(CCC1)N(C1CC1)S(N)(=O)=O | CC1(N(C2CC2)S(N)(=O)=O)CCC1 | false | CC(C)(C)C(C1CC1)C1(C)CCC1 | C1CC(NC2CC2)C1 | 204.295 | 50.2242 | 0.5969 | 2 | 1 | 29 | 63.4 |
CCC(=O)NN1C(=O)C2=NSC=C12 | CCC(=O)NN1C(=O)c2nscc21 | false | CCC(C)CC1C(C)C2CCCC21 | O=C1Nc2csnc21 | 197.219 | 47.3572 | 0.5445 | 4 | 1 | 20 | 62.3 |
NC(=N)C(=C)C1=NC=C(S1)[N+]([O-])=O | C=C(C(=N)N)c1ncc([N+](=O)[O-])s1 | false | CC(C)C1CCC(C(C)C(C)C)C1 | c1cscn1 | 198.207 | 49.7165 | 1.00047 | 5 | 2 | 19 | 105.9 |
CCCC12CN3CC1C3S(=O)(=O)O2 | CCCC12CN3CC1C3S(=O)(=O)O2 | true | CCCC12CC3CC1C3C(C)(C)C2 | O=S1(=O)OC2CN3CC2C31 | 203.263 | 46.4948 | 0.1568 | 4 | 0 | 26 | 46.61 |
N=CNN=CC(=O)C1CS(=O)(=O)O1 | N=CNN=CC(=O)C1CS(=O)(=O)O1 | true | CCCCCC(C)C1CC(C)(C)C1 | O=S1(=O)CCO1 | 205.195 | 44.0782 | -1.53343 | 6 | 2 | 20 | 108.68 |
O=S1(=O)NCC=C2CC(CO2)C=C1 | O=S1(=O)C=CC2COC(=CCN1)C2 | false | CC1(C)CCCC2CCC(CC1)C2 | O=S1(=O)C=CC2COC(=CCN1)C2 | 201.247 | 48.2045 | 0.3535 | 3 | 1 | 24 | 55.4 |
OC12CCC3(C#N)C1OS(=O)(=O)C23 | N#CC12CCC3(O)C1OS(=O)(=O)C32 | false | CCC12CCC3(C)C1CC(C)(C)C32 | O=S1(=O)OC2C3CCC2C31 | 201.203 | 39.8106 | -0.86792 | 5 | 1 | 20 | 87.39 |
CC=C1CCC(O)S(=O)(=O)NNC1 | CC=C1CCC(O)S(=O)(=O)NNC1 | true | CCC1CCCC(C)(C)C(C)CC1 | C=C1CCCS(=O)(=O)NNC1 | 206.267 | 49.056 | -0.5311 | 4 | 3 | 27 | 78.43 |
N=CNS(=O)(=O)C(C1CN1)C1CN1 | N=CNS(=O)(=O)C(C1CN1)C1CN1 | true | CCCC(C)(C)C(C1CC1)C1CC1 | C1NC1CC1CN1 | 204.255 | 48.2086 | -2.17493 | 5 | 4 | 25 | 113.9 |
CC(C)C#CCN=CNC(=S)NN | CC(C)C#CCN=CNC(=S)NN | true | CCC(C)CCCCCCC(C)C | 198.295 | 59.0298 | 0.0119 | 3 | 3 | 27 | 62.44 | |
CC(C)=CC=C1CN=C2SN=CN12 | CC(C)=CC=C1CN=C2SN=CN12 | true | CC(C)CCC1CCC2CCCC21 | C=C1CN=C2SN=CN12 | 193.275 | 57.738 | 2.1982 | 4 | 0 | 24 | 27.96 |
CCN(C=N)C1CC(=C)CS1(=O)=O | C=C1CC(N(C=N)CC)S(=O)(=O)C1 | false | CCC(CC)C1CC(C)CC1(C)C | C=C1CCS(=O)(=O)C1 | 202.279 | 52.4955 | 0.61617 | 3 | 1 | 27 | 61.23 |
CC1NCC1OC1=CC(CN)=NS1 | CC1NCC1Oc1cc(CN)ns1 | false | CCC1CCC(CC2CCC2C)C1 | c1cc(OC2CNC2)sn1 | 199.279 | 51.8861 | 0.3409 | 5 | 2 | 26 | 60.17 |
NC1=NCC2C(O)C(=O)N2S1(=O)=O | NC1=NCC2C(O)C(=O)N2S1(=O)=O | true | CC1C(C)C2C1CCC(C)C2(C)C | O=C1CC2CN=CS(=O)(=O)N12 | 205.195 | 42.05 | -2.7838 | 6 | 2 | 20 | 113.06 |
NS(=O)(=O)C1CC2C1OCC2C#C | C#CC1COC2C1CC2S(N)(=O)=O | false | CCC1CCC2C1CC2C(C)(C)C | C1CC2CCC2O1 | 201.247 | 47.0652 | -0.6884 | 3 | 1 | 24 | 69.39 |
COCS(=O)(=O)C=C1CC2CC2O1 | COCS(=O)(=O)C=C1CC2CC2O1 | true | CCCC(C)(C)CC1CC2CC2C1 | C=C1CC2CC2O1 | 204.247 | 46.4758 | 0.6553 | 4 | 0 | 25 | 52.6 |
C=CN1N2CC=CC2CONC1=S | C=CN1C(=S)NOCC2C=CCN21 | false | CCC1C(C)CCCC2CCCC21 | S=C1NOCC2C=CCN2N1 | 197.263 | 53.3557 | 0.407 | 3 | 1 | 24 | 27.74 |
CC1=C(Cl)C2=C(O1)N=CNC(=N)C2 | Cc1oc2c(c1Cl)CC(=N)NC=N2 | false | CC1CCCC2CC(C)C(C)C2C1 | N=C1Cc2ccoc2N=CN1 | 197.625 | 51.1734 | 2.02419 | 3 | 2 | 21 | 61.38 |
CC(=C)C1=CC2=C(NN=NC2=N)S1 | C=C(C)c1cc2c(=N)nn[nH]c2s1 | false | CC(C)C1CC2CCCC(C)C2C1 | N=c1nn[nH]c2sccc12 | 192.247 | 52.3284 | 1.53197 | 4 | 2 | 21 | 65.42 |
CC1=C2N(N=N1)C1=C(C=CS1)C2=O | Cc1nnn2c1C(=O)c1ccsc1-2 | false | CC1CCC2C3CCCC3C(C)C12 | O=C1c2ccsc2-n2nncc21 | 191.215 | 47.4055 | 1.18162 | 5 | 0 | 18 | 47.78 |
O=CNCCCCNC1=NSN=C1 | O=CNCCCCNc1cnsn1 | false | CCCCCCCCC1CCCC1 | c1cnsn1 | 200.267 | 51.6994 | 0.4762 | 5 | 2 | 25 | 66.91 |
CC(NC(N)=S)C1OCCC(C)O1 | CC1CCOC(C(C)NC(N)=S)O1 | false | CC(C)CC(C)C1CCCC(C)C1 | C1COCOC1 | 204.295 | 54.2871 | 0.3596 | 3 | 2 | 29 | 56.51 |
CC=CC1=C(O)SC(CC(C)=C)=N1 | C=C(C)Cc1nc(C=CC)c(O)s1 | false | CCCC1CC(CC(C)C)CC1C | c1cscn1 | 195.287 | 57.0048 | 3.0004 | 3 | 1 | 26 | 33.12 |
CC1=C(OC2CNC2)S(=O)(=O)CC1 | CC1=C(OC2CNC2)S(=O)(=O)CC1 | true | CC1CCC(C)(C)C1CC1CCC1 | O=S1(=O)CCC=C1OC1CNC1 | 203.263 | 48.8465 | 0.0248 | 4 | 1 | 26 | 55.4 |
CCC(COC)OC1=C(Cl)C=CN1 | CCC(COC)Oc1[nH]ccc1Cl | false | CCCC(CC)CC1CCCC1C | c1cc[nH]c1 | 203.669 | 52.3857 | 2.4719 | 2 | 1 | 27 | 34.25 |
CC=C1OCC(=C)NC(=S)N1C=C | C=CN1C(=S)NC(=C)COC1=CC | false | CCC1CCC(C)CC(C)C1CC | C=C1COC(=C)NC(=S)N1 | 196.275 | 56.6187 | 1.7116 | 2 | 1 | 25 | 24.5 |
CC1(O)CCS(=O)(=O)C(C=C)=C1N | C=CC1=C(N)C(C)(O)CCS1(=O)=O | false | CCC1C(C)C(C)(C)CCC1(C)C | O=S1(=O)C=CCCC1 | 203.263 | 50.438 | -0.0878 | 4 | 2 | 26 | 80.39 |
CC=CC1NC1C1=C(SC=C1)C#N | CC=CC1NC1c1ccsc1C#N | false | CCCC1CC1C1CCCC1CC | c1cc(C2CN2)cs1 | 190.271 | 53.5127 | 2.20878 | 3 | 1 | 23 | 45.73 |
CC1C=NNS(=O)(=O)N1C(=N)C=C | C=CC(=N)N1C(C)C=NNS1(=O)=O | false | CCC(C)C1C(C)CCCC1(C)C | O=S1(=O)NCC=NN1 | 202.239 | 49.7722 | -0.32603 | 4 | 2 | 23 | 85.62 |
O=C1OC2CC(NC2S1(=O)=O)C#C | C#CC1CC2OC(=O)S(=O)(=O)C2N1 | false | CCC1CC2CC(C)C(C)(C)C2C1 | O=C1OC2CCNC2S1(=O)=O | 201.203 | 43.3505 | -0.7588 | 5 | 1 | 20 | 72.47 |
CC1=CC(NC(=S)N1)=CC(=O)C=C | C=CC(=O)C=C1C=C(C)NC(=S)N1 | false | CCC(C)CC1CC(C)CC(C)C1 | C=C1C=CNC(=S)N1 | 194.259 | 55.9134 | 1.0069 | 2 | 2 | 23 | 41.13 |
NC=C1C2(O)CC(NS1(=O)=O)C2O | NC=C1C2(O)CC(NS1(=O)=O)C2O | true | CCC1C(C)(C)CC2CC1(C)C2C | C=C1C2CC(C2)NS1(=O)=O | 206.223 | 43.6875 | -2.4162 | 5 | 4 | 23 | 112.65 |
CC1NC1CC1=C2N(C)CC2=CS1 | CC1NC1Cc1scc2c1N(C)C2 | false | CC1CC1CC1CCC2CC(C)C21 | c1sc(CC2CN2)c2c1CN2 | 194.303 | 56.5157 | 1.6007 | 3 | 1 | 27 | 25.18 |
CC12CC1C(CC#N)NC(=S)N2O | CC12CC1C(CC#N)NC(=S)N2O | true | CCCC1CC(C)C(C)C2(C)CC12 | S=C1NCC2CC2N1 | 197.263 | 49.8892 | 0.62658 | 3 | 2 | 24 | 59.29 |
NC1C2CC3=C(SN=N3)N3CC3C12 | NC1C2Cc3nnsc3N3CC3C12 | false | CC1C2CC3CCCC3C3CC3C12 | C1c2nnsc2N2CC2C2CC12 | 194.263 | 49.7024 | -0.1439 | 5 | 1 | 23 | 54.81 |
C1C=C2OCCC=CC3=CSC2=C13 | C1=Cc2csc3c2CC=C3OCC1 | false | C1CCC2CCC3C(CC1)CCC23 | C1=Cc2csc3c2CC=C3OCC1 | 190.267 | 55.603 | 3.0786 | 2 | 0 | 23 | 9.23 |
CC=C(CC(C)C1=CSN=N1)C=C | C=CC(=CC)CC(C)c1csnn1 | false | CCC(CC)CC(C)C1CCCC1 | c1csnn1 | 194.303 | 56.895 | 3.164 | 3 | 0 | 27 | 25.78 |
CC(=C)CC1CS(=O)(=O)C2(CC2)N1 | C=C(C)CC1CS(=O)(=O)C2(CC2)N1 | false | CC(C)CC1CC(C)(C)C2(CC2)C1 | O=S1(=O)CCNC12CC2 | 201.291 | 52.1065 | 0.8293 | 3 | 1 | 28 | 46.17 |
C=C1CNC(=O)C=CCS(=O)(=O)C1 | C=C1CNC(=O)C=CCS(=O)(=O)C1 | true | CC1CCCC(C)(C)CC(C)CC1 | C=C1CNC(=O)C=CCS(=O)(=O)C1 | 201.247 | 49.9435 | -0.3566 | 3 | 1 | 24 | 63.24 |
CC1C2CC1N1C=NS(=O)(=O)C1=C2 | CC1C2C=C3N(C=NS3(=O)=O)C1C2 | false | CC1C2CC1C1CCC(C)(C)C1C2 | O=S1(=O)N=CN2C1=CC1CC2C1 | 198.247 | 48.3928 | 0.5397 | 3 | 0 | 23 | 49.74 |
CNC(CO)C1=COC2=NSN=C12 | CNC(CO)c1coc2nsnc12 | false | CCC(CC)C1CCC2CCCC21 | c1cc2nsnc2o1 | 199.235 | 48.5675 | 0.5371 | 6 | 2 | 22 | 71.18 |
CC1N2C3C2C2(CCC3O2)S1(=O)=O | CC1N2C3C4CCC(O4)(C32)S1(=O)=O | false | CC1C2C3C4CCC(C4)(C32)C1(C)C | O=S1(=O)CN2C3C4CCC1(O4)C32 | 201.247 | 44.6348 | -0.2975 | 4 | 0 | 24 | 46.38 |
CC1=CC(Cl)=C2N=C3SC=CN3N12 | Cc1cc(Cl)c2nc3sccn3n12 | false | CC1CC(C)C2C1CC1CCCC12 | c1cc2nc3sccn3n2c1 | 211.677 | 53.771 | 2.61032 | 4 | 0 | 19 | 21.71 |
CCC1C2OCC2C(=CC)S1(=O)=O | CC=C1C2COC2C(CC)S1(=O)=O | false | CCC1C2CCC2C(CC)C1(C)C | C=C1C2COC2CS1(=O)=O | 202.275 | 49.9858 | 1.1122 | 3 | 0 | 27 | 43.37 |
CC1NS(=O)(=O)C2(COC12)C1CN1 | CC1NS(=O)(=O)C2(C3CN3)COC12 | false | CC1CC(C)(C)C2(C3CC3)CCC12 | O=S1(=O)NCC2OCC21C1CN1 | 204.251 | 45.7792 | -1.5827 | 4 | 2 | 25 | 77.34 |
CC(C)N1CCC=NNC(=S)N1C | CC(C)N1CCC=NNC(=S)N1C | true | CC(C)C1CCCCCC(C)C1C | S=C1NN=CCCNN1 | 200.311 | 58.4477 | 0.8076 | 3 | 1 | 29 | 30.87 |
ON=C1C=CC2=CNC(=S)NN=C12 | ON=c1ccc2c[nH]c(=S)[nH]nc1-2 | false | CCC1CCC2CCC(C)CCC12 | N=c1ccc2c[nH]c(=S)[nH]nc1-2 | 194.219 | 47.7439 | 0.86199 | 4 | 3 | 19 | 77.06 |
CC(O)C1C23CNCC12NC(=S)N3 | CC(O)C1C23CNCC12NC(=S)N3 | true | CC1CC23CCCC2(C1)C3C(C)C | S=C1NC23CNCC2(C3)N1 | 199.279 | 52.3719 | -1.4445 | 3 | 4 | 26 | 56.32 |
CC(=O)NCC1=C(C)C(Cl)=C(O)N1 | CC(=O)NCc1[nH]c(O)c(Cl)c1C | false | CC(C)CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 202.641 | 49.7252 | 1.31822 | 2 | 3 | 24 | 65.12 |
O=S(=O)(OC1=CN=CC=N1)N1CC1 | O=S(=O)(Oc1cnccn1)N1CC1 | false | CC(C)(CC1CCCCC1)C1CC1 | O=S(=O)(Oc1cnccn1)N1CC1 | 201.207 | 43.1528 | -0.5842 | 5 | 0 | 20 | 72.16 |
OCC1(CCN2CC12)C1=CSN=C1 | OCC1(c2cnsc2)CCN2CC21 | false | CCC1(C2CCCC2)CCC2CC21 | c1nscc1C1CCN2CC12 | 196.275 | 50.8558 | 0.4611 | 4 | 1 | 25 | 36.13 |
O=S1(=O)C2CNCC1C(O2)=CC#C | C#CC=C1OC2CNCC1S2(=O)=O | false | CCCC1CC2CCCC1C2(C)C | C=C1OC2CNCC1S2(=O)=O | 199.231 | 47.3665 | -0.7536 | 4 | 1 | 22 | 55.4 |
CCN1C(=S)NC(=CC#C)S1(=O)=O | C#CC=C1NC(=S)N(CC)S1(=O)=O | false | CCCC1CC(C)C(CC)C1(C)C | C=C1NC(=S)NS1(=O)=O | 216.287 | 53.9495 | 0.0008 | 3 | 1 | 21 | 49.41 |
COC1C2NC(=S)NN(C)C12CN | COC1C2NC(=S)NN(C)C21CN | false | CCC1C2CC(C)CC(C)C12CC | S=C1NNC2CC2N1 | 202.283 | 53.0028 | -1.5944 | 4 | 3 | 27 | 62.55 |
CC(CO)=C1COS(=O)(=O)N1C=C | C=CN1C(=C(C)CO)COS1(=O)=O | false | CCC(C)C1CCC(C)(C)C1CC | C=C1COS(=O)(=O)N1 | 205.235 | 46.6936 | -0.0268 | 4 | 1 | 24 | 66.84 |
O=CC1C2CC1S(=O)(=O)C=NOC2 | O=CC1C2CON=CS(=O)(=O)C1C2 | false | CCC1C2CCCCC(C)(C)C1C2 | O=S1(=O)C=NOCC2CC1C2 | 203.219 | 44.8128 | -0.4217 | 5 | 0 | 22 | 72.8 |
CONC(=S)N(C=CC)N=CC=C | C=CC=NN(C=CC)C(=S)NOC | false | CCCCC(CCC)C(C)CCC | 199.279 | 58.0847 | 1.4297 | 3 | 1 | 26 | 36.86 | |
CC1NS(=O)(=O)CC2CC(O2)C1N | CC1NS(=O)(=O)CC2CC(O2)C1N | true | CC1CC(C)(C)CC2CC(C2)C1C | O=S1(=O)CC2CC(CCN1)O2 | 206.267 | 47.6379 | -1.2073 | 4 | 2 | 27 | 81.42 |
NCC1=C(C=CS1)C(O)C1CCO1 | NCc1sccc1C(O)C1CCO1 | false | CCC1CCCC1C(C)C1CCC1 | c1cc(CC2CCO2)cs1 | 199.275 | 51.5272 | 1.0291 | 4 | 2 | 26 | 55.48 |
CN1CC2=C(SC=N2)C1C1CC1N | CN1Cc2ncsc2C1C1CC1N | false | CC1CC1C1C(C)CC2CCCC21 | c1nc2c(s1)C(C1CC1)NC2 | 195.291 | 52.4044 | 0.9768 | 4 | 1 | 26 | 42.15 |
CC1ONS(=O)(=O)C=C(C=C1)C#C | C#CC1=CS(=O)(=O)NOC(C)C=C1 | false | CCC1CCC(C)CCC(C)(C)C1 | O=S1(=O)C=CC=CCON1 | 199.231 | 48.6585 | 0.3128 | 3 | 1 | 22 | 55.4 |
CN=C1C(C)CC2N1OCS2(=O)=O | CN=C1C(C)CC2N1OCS2(=O)=O | true | CCC1C(C)CC2C1CCC2(C)C | N=C1CCC2N1OCS2(=O)=O | 204.251 | 47.6388 | 0.0001 | 4 | 0 | 25 | 58.97 |
CC=C(CO)CN1C=CSC1=NN | CC=C(CO)Cn1ccsc1=NN | false | CCC(CC)CC1CCCC1CC | N=c1[nH]ccs1 | 199.279 | 52.9022 | 0.2626 | 5 | 2 | 26 | 63.54 |
CCN1C=C(C)C2=C1SC(OC)=C2 | CCn1cc(C)c2cc(OC)sc21 | false | CCC1CC2C(C)CC(CC)C2C1 | c1cc2ccsc2[nH]1 | 195.287 | 56.778 | 3.03972 | 3 | 0 | 26 | 14.16 |
NC1=NC(=CS1)C1CC2CC1CO2 | Nc1nc(C2CC3CC2CO3)cs1 | false | CC1CCC(C2CC3CCC2C3)C1 | c1nc(C2CC3CC2CO3)cs1 | 196.275 | 51.7314 | 1.6177 | 4 | 1 | 25 | 48.14 |
CCC(C)C1NNS(=O)(=O)C1(C)N | CCC(C)C1NNS(=O)(=O)C1(C)N | true | CCC(C)C1CCC(C)(C)C1(C)C | O=S1(=O)CCNN1 | 207.299 | 51.0266 | -0.4864 | 4 | 3 | 30 | 84.22 |
CC1N(NC(N)=S)C1(C)C1CC1N | CC1N(NC(N)=S)C1(C)C1CC1N | true | CC(C)CC1C(C)C1(C)C1CC1C | C1CC1C1CN1 | 200.311 | 55.7095 | -0.4554 | 3 | 3 | 29 | 67.08 |
O=S1(=O)NC2CN=CNC(CO1)C2 | O=S1(=O)NC2CN=CNC(CO1)C2 | true | CC1(C)CCC2CCCCC(C2)C1 | O=S1(=O)NC2CN=CNC(CO1)C2 | 205.239 | 46.6952 | -1.3902 | 5 | 2 | 24 | 79.79 |
COS(=O)(=O)C(C)(CC=NN)C=C | C=CC(C)(CC=NN)S(=O)(=O)OC | false | CCCCC(C)(CC)C(C)(C)CC | 206.267 | 51.8272 | 0.2419 | 5 | 1 | 27 | 81.75 | |
CC1=C(Cl)C(=CO1)N1CCC1C#C | C#CC1CCN1c1coc(C)c1Cl | false | CCC1CCC1C1CCC(C)C1C | c1cc(N2CCC2)co1 | 195.649 | 53.039 | 2.45332 | 2 | 0 | 23 | 16.38 |
CCC1CC2=C(SC(C=C)=C12)C#C | C#Cc1sc(C=C)c2c1CC2CC | false | CCC1CC(CC)C2C(CC)CC12 | c1scc2c1CC2 | 188.295 | 59.081 | 3.4221 | 1 | 0 | 25 | 0 |
COCCN1C2CS(=O)(=O)C(=C)C12 | C=C1C2C(CS1(=O)=O)N2CCOC | false | CCCCC1C2CC(C)(C)C(C)C12 | C=C1C2NC2CS1(=O)=O | 203.263 | 49.0848 | -0.3723 | 4 | 0 | 26 | 46.38 |
CCC(O)C(=O)C(C=C)S(N)(=O)=O | C=CC(C(=O)C(O)CC)S(N)(=O)=O | false | CCC(C)C(C)C(CC)C(C)(C)C | 207.251 | 48.397 | -0.8305 | 4 | 2 | 26 | 97.46 | |
S=C1NC=CC2=NN=COC=C2N1 | S=c1[nH]ccc2nncocc-2[nH]1 | false | CC1CCCC2CCCCCC2C1 | S=c1[nH]ccc2nncocc-2[nH]1 | 194.219 | 48.0834 | 1.68449 | 4 | 2 | 19 | 70.5 |
CC1=C(C=NN=C)C=C(CCN)S1 | C=NN=Cc1cc(CCN)sc1C | false | CCCCC1CC(CCC)CC1C | c1ccsc1 | 195.291 | 58.9574 | 1.59222 | 4 | 1 | 26 | 50.74 |
ON1C(C=CNC1=S)C1(O)CCC1 | ON1C(=S)NC=CC1C1(O)CCC1 | false | CC1CCCC(C2(C)CCC2)C1C | S=C1NC=CC(C2CCC2)N1 | 200.263 | 51.088 | 0.363 | 3 | 3 | 25 | 55.73 |
CC1CCN2C(C)(C)C12S(O)(=O)=O | CC1CCN2C(C)(C)C12S(=O)(=O)O | false | CC1CCC2C(C)(C)C12C(C)(C)C | C1CC2CN2C1 | 205.279 | 48.8456 | 0.7045 | 3 | 1 | 28 | 57.38 |
O=S1(=O)C2CC3COCC(CC13)O2 | O=S1(=O)C2CC3COCC(CC31)O2 | false | CC1(C)C2CC3CCCC(C2)C1C3 | O=S1(=O)C2CC3COCC(CC31)O2 | 204.247 | 44.9118 | -0.0651 | 4 | 0 | 25 | 52.6 |
CN=C1SNC(C=C2CCCO2)=C1 | CN=c1cc(C=C2CCCO2)[nH]s1 | false | CCC1CCC(CC2CCCC2)C1 | N=c1cc(C=C2CCCO2)[nH]s1 | 196.275 | 53.3197 | 1.758 | 3 | 1 | 25 | 37.38 |
OCC=C(OCC1=CSC=N1)C#N | N#CC(=CCO)OCc1cscn1 | false | CCCC(CC)CCC1CCCC1 | c1cscn1 | 196.231 | 47.6848 | 1.05948 | 5 | 1 | 21 | 66.14 |
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