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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CC(O)CN=CN1C(=S)NN | CC1CC(O)CN=CN1C(=S)NN | true | CCC(C)C1CCCC(C)CC1C | C1=NCCCCN1 | 202.283 | 55.2049 | -0.782 | 4 | 3 | 27 | 73.88 |
O=S1(=O)C2CCOC1C21CC=NN1 | O=S1(=O)C2CCOC1C21CC=NN1 | true | CC1(C)C2CCCC1C21CCCC1 | O=S1(=O)C2CCOC1C21CC=NN1 | 202.235 | 46.0405 | -0.7523 | 5 | 1 | 23 | 67.76 |
CC1(O)CC(C)(OS(C)(=O)=O)C1O | CC1(O)CC(C)(OS(C)(=O)=O)C1O | true | CC1C(C)(C)CC1(C)CC(C)(C)C | C1CCC1 | 210.251 | 45.5814 | -0.7631 | 5 | 2 | 27 | 83.83 |
CC1OC(=O)CC2=C1C(SN2)=NN | CC1OC(=O)Cc2[nH]sc(=NN)c21 | false | CCC1CCC2CC(C)CC(C)C12 | N=c1s[nH]c2c1COC(=O)C2 | 199.235 | 46.6311 | 0.0109 | 5 | 2 | 22 | 80.47 |
CC(C)C1=CN(C=C1Cl)N=CCO | CC(C)c1cn(N=CCO)cc1Cl | false | CCCCC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 200.669 | 54.5068 | 2.0911 | 3 | 1 | 26 | 37.52 |
OC(C1C(O)C1C#N)C1=NC=CS1 | N#CC1C(O)C1C(O)c1nccs1 | false | CCC1C(C)C1C(C)C1CCCC1 | c1csc(CC2CC2)n1 | 196.231 | 45.6736 | 0.30698 | 5 | 2 | 21 | 77.14 |
CC1CC2(CC2)C(=CC=O)S1(=O)=O | CC1CC2(CC2)C(=CC=O)S1(=O)=O | true | CCCC1C2(CC2)CC(C)C1(C)C | C=C1C2(CC2)CCS1(=O)=O | 200.259 | 48.8128 | 1.0564 | 3 | 0 | 25 | 51.21 |
CC1CNC2=NSC=C2N=CN1C | CC1CNc2nscc2N=CN1C | false | CC1CCC2CCCC2CCC1C | C1=Nc2csnc2NCCN1 | 196.279 | 55.9807 | 1.5487 | 5 | 1 | 25 | 40.52 |
CC1=C(O)SC(NC(=O)CCN)=C1 | Cc1cc(NC(=O)CCN)sc1O | false | CCCC(C)CC1CC(C)C(C)C1 | c1ccsc1 | 200.263 | 53.0219 | 1.04942 | 4 | 3 | 25 | 75.35 |
CCN(C=O)N1CC2=C(C)SC=C12 | CCN(C=O)N1Cc2c1csc2C | false | CCC(CC)C1CC2C(C)CCC21 | c1scc2c1CN2 | 196.275 | 53.683 | 1.76982 | 3 | 0 | 25 | 23.55 |
O=S1(=O)CC2CC1C1=C2CNN=C1 | O=S1(=O)CC2CC1C1=C2CNN=C1 | true | CC1(C)CC2CC1C1CCCCC21 | O=S1(=O)CC2CC1C1=C2CNN=C1 | 198.247 | 49.2025 | -0.3111 | 4 | 1 | 23 | 58.53 |
CC1=CC(C2=NSN=C2)=C(C1)C#N | CC1=CC(c2cnsn2)=C(C#N)C1 | false | CCC1CC(C)CC1C1CCCC1 | C1=CC(c2cnsn2)=CC1 | 189.243 | 50.816 | 2.16528 | 4 | 0 | 20 | 49.57 |
O=C1NC(=NS1)C#CC=CCC#N | N#CCC=CC#Cc1nsc(=O)[nH]1 | false | CCCCCCCC1CCC(C)C1 | O=c1[nH]cns1 | 191.215 | 48.9827 | 0.65278 | 4 | 1 | 18 | 69.54 |
CC1(C)OCC2CC(C=C2)S1(=O)=O | CC1(C)OCC2C=CC(C2)S1(=O)=O | false | CC1(C)CCC2CCC(C2)C1(C)C | O=S1(=O)COCC2C=CC1C2 | 202.275 | 49.9858 | 1.1122 | 3 | 0 | 27 | 43.37 |
OC1=CSC2=C1N1C3CNC2CC13 | Oc1csc2c1N1C3CNC2CC31 | false | CC1CCC2C3CCC4C(C3)C4C12 | c1cc2c(s1)C1CC3C(CN1)N23 | 194.259 | 51.3995 | 1.0589 | 4 | 2 | 23 | 35.27 |
CC12COC(CN1CS2(=O)=O)C#N | CC12COC(C#N)CN1CS2(=O)=O | false | CCC1CCC2(C)C(C1)CC2(C)C | O=S1(=O)CN2CCOCC21 | 202.235 | 44.2508 | -0.68712 | 5 | 0 | 23 | 70.4 |
CN1N=C(N)CN2CC(C2)S1(=O)=O | CN1N=C(N)CN2CC(C2)S1(=O)=O | true | CC1CC2CC(C2)C(C)(C)C(C)C1 | O=S1(=O)NN=CCN2CC1C2 | 204.255 | 48.5332 | -1.782 | 5 | 1 | 25 | 79 |
CC12CCNNS(=O)(=O)C1C=NN2 | CC12CCNNS(=O)(=O)C1C=NN2 | true | CC1(C)CCCCC2(C)CCCC12 | O=S1(=O)NNCCC2NN=CC21 | 204.255 | 48.4959 | -1.4696 | 5 | 3 | 25 | 82.59 |
C=CC1=CS(=O)(=O)C2CN2NC1=O | C=CC1=CS(=O)(=O)C2CN2NC1=O | true | CCC1CC(C)(C)C2CC2CC1C | O=C1C=CS(=O)(=O)C2CN2N1 | 200.219 | 45.8365 | -0.8424 | 4 | 1 | 21 | 66.25 |
CC1(COC1C(N)=O)S(=O)(=O)C#C | C#CS(=O)(=O)C1(C)COC1C(N)=O | false | CCC(C)(C)C1(C)CCC1C(C)C | C1COC1 | 203.219 | 45.0922 | -1.3653 | 4 | 1 | 22 | 86.46 |
C=CC1CCOCC2=CSC(=N)N12 | C=CC1CCOCc2csc(=N)n21 | false | CCC1CCCCC2CCC(C)C12 | N=c1scc2n1CCCOC2 | 196.275 | 51.6707 | 1.67647 | 4 | 1 | 25 | 38.01 |
ClC1=C2C=C3CCOC3CN2C=C1 | Clc1ccn2c1C=C1CCOC1C2 | false | CC1CCC2CC3CCCC3CC12 | C1=C2CCOC2Cn2cccc21 | 195.649 | 51.776 | 2.3274 | 2 | 0 | 23 | 14.16 |
O=CC1NC11C(=O)CNNS1(=O)=O | O=CC1NC12C(=O)CNNS2(=O)=O | false | CCC1CC12C(C)CCCC2(C)C | O=C1CNNS(=O)(=O)C12CN2 | 205.195 | 40.7839 | -3.1399 | 6 | 3 | 20 | 114.28 |
O=S1(=O)COC2(CC12)C#CCC#C | C#CCC#CC12CC1S(=O)(=O)CO2 | false | CCCCCC12CCC(C)(C)C1C2 | O=S1(=O)COC2CC21 | 196.227 | 47.2338 | -0.0733 | 3 | 0 | 21 | 43.37 |
CC#CC1OC(NC(N)=S)=NN=C1 | CC#CC1C=NN=C(NC(N)=S)O1 | false | CCCC1CCCC(CC(C)C)C1 | C1=NN=COC1 | 196.235 | 54.1711 | -0.4165 | 4 | 2 | 21 | 72 |
OC1C(=C)CN2CC=CN2S1(=O)=O | C=C1CN2CC=CN2S(=O)(=O)C1O | false | CC1CC2CCCC2C(C)(C)C1C | C=C1CN2CC=CN2S(=O)(=O)C1 | 202.235 | 46.6186 | -0.7493 | 4 | 1 | 23 | 60.85 |
OC1C2OC(=C)N3C=CSC3=NC12 | C=C1OC2C(O)C2N=C2SC=CN12 | false | CC1CC2C(C)C2CC2CCCC12 | C=C1OC2CC2N=C2SC=CN12 | 196.231 | 49.8128 | 0.4755 | 5 | 1 | 21 | 45.06 |
COC=C1CCC2=C1SN=C2CO | COC=C1CCc2c(CO)nsc21 | false | CCCC1CCC2C(CC)CCC12 | C=C1CCc2cnsc21 | 197.259 | 51.3438 | 1.5689 | 4 | 1 | 24 | 42.35 |
CC(C)C1=CSC(=N1)C1CC1C#C | C#CC1CC1c1nc(C(C)C)cs1 | false | CCC1CC1C1CCC(C(C)C)C1 | c1csc(C2CC2)n1 | 191.299 | 55.884 | 3.0032 | 2 | 0 | 26 | 12.89 |
O=S1(=O)C2OC34CCC2C3CC1=C4 | O=S1(=O)C2=CC34CCC(C3C2)C1O4 | false | CC1(C)C2CC3C4CCC3(C2)CC41 | O=S1(=O)C2=CC34CCC(C3C2)C1O4 | 198.243 | 45.4378 | 0.8237 | 3 | 0 | 23 | 43.37 |
CCC1(C)NS(=O)(=O)C1C(=N)NO | CCC1(C)NS(=O)(=O)C1C(=N)NO | true | CCC(C)C1C(C)(C)CC1(C)CC | O=S1(=O)CCN1 | 207.255 | 47.1884 | -0.58723 | 4 | 4 | 26 | 102.28 |
CC=CS(=O)(=O)NC1=NC=CC1=C | C=C1C=CN=C1NS(=O)(=O)C=CC | false | CCCC(C)(C)CC1CCCC1C | C=C1C=CN=C1 | 198.247 | 52.5845 | 0.9214 | 3 | 1 | 23 | 58.53 |
NC12CC(C1)C1=C(CC2O)SN=C1 | NC12CC(C1)c1cnsc1CC2O | false | CC1CC2CCCC2C2CC1(C)C2 | c1nsc2c1C1CC(CC2)C1 | 196.275 | 50.7182 | 0.635 | 4 | 2 | 25 | 59.14 |
OC12CC1C=C(OC2)C1=CC=CS1 | OC12COC(c3cccs3)=CC1C2 | false | CC12CCC(C3CCCC3)CC1C2 | C1=C(c2cccs2)OCC2CC12 | 194.255 | 51.3048 | 1.8702 | 3 | 1 | 23 | 29.46 |
NC1C(C=C)S(=O)(=O)N2CC12CO | C=CC1C(N)C2(CO)CN2S1(=O)=O | false | CCC1C(C)C2(CC)CC2C1(C)C | O=S1(=O)CCC2CN21 | 204.251 | 47.403 | -1.7416 | 4 | 2 | 25 | 83.4 |
CCC(N)C1=C2CN=CN2C(=N)S1 | CCC(N)c1sc(=N)n2c1CN=C2 | false | CCC(C)C1CC(C)C2CCCC21 | N=c1scc2n1C=NC2 | 196.279 | 52.9771 | 0.82887 | 5 | 2 | 25 | 67.16 |
CC1=NN(CCOCC1)S(C)(=O)=O | CC1=NN(S(C)(=O)=O)CCOCC1 | false | CC1CCCCCC(C(C)(C)C)C1 | C1=NNCCOCC1 | 206.267 | 50.0948 | 0.0442 | 4 | 0 | 27 | 58.97 |
CC1OC1(C#N)S(=O)(=O)C1CN1C | CC1OC1(C#N)S(=O)(=O)C1CN1C | true | CCC1(C(C)(C)C2CC2C)CC1C | O=S(=O)(C1CN1)C1CO1 | 202.235 | 44.2288 | -0.68872 | 5 | 0 | 23 | 73.47 |
CCN1CCC2CS(=O)(=O)C12CC | CCN1CCC2CS(=O)(=O)C21CC | false | CCC1CCC2CC(C)(C)C12CC | O=S1(=O)CC2CCNC21 | 203.307 | 52.1628 | 0.8629 | 3 | 0 | 30 | 37.38 |
CC#CC1=NC(=N)N2C(=N)SC=C12 | CC#CC1=NC(=N)n2c1csc2=N | false | CCCC1CC(C)C2C(C)CCC12 | N=C1N=Cc2csc(=N)n21 | 190.231 | 51.2754 | 0.63794 | 4 | 2 | 19 | 64.99 |
COC1=C2SC3=C(NC=C3)C2=CS1 | COc1scc2c1sc1cc[nH]c12 | false | CCC1CCC2C3CCCC3CC12 | c1cc2sc3cscc3c2[nH]1 | 209.295 | 58.1107 | 3.4527 | 3 | 1 | 20 | 25.02 |
CC12CCC(C3CC1N3)N2C(N)=S | CC12CCC(C3CC1N3)N2C(N)=S | true | CC(C)C1C2CCC1(C)C1CC2C1 | C1CC2NC1C1CC2N1 | 197.307 | 55.3801 | 0.1972 | 2 | 2 | 28 | 41.29 |
CN=C(NC(=C)S(=O)(=O)NO)C=C | C=CC(=NC)NC(=C)S(=O)(=O)NO | false | CCC(CC)CC(C)C(C)(C)CC | 205.239 | 49.6737 | -0.4299 | 4 | 3 | 24 | 90.79 | |
CN(C1CC1CC(C)=NN)C(N)=S | CC(CC1CC1N(C)C(N)=S)=NN | false | CCC(C)CC1CC1C(C)C(C)C | C1CC1 | 200.311 | 58.3568 | 0.275 | 3 | 2 | 29 | 67.64 |
CC1NCC(C#CS(C)(=O)=O)C1=C | C=C1C(C#CS(C)(=O)=O)CNC1C | false | CC1CCC(CCC(C)(C)C)C1C | C=C1CCNC1 | 199.275 | 52.7145 | 0.156 | 3 | 1 | 26 | 46.17 |
CCC1C(=O)ON2C(N)=CC(Cl)=C12 | CCC1C(=O)On2c(N)cc(Cl)c21 | false | CCC1C(C)CC2C(C)CC(C)C12 | O=C1Cc2cccn2O1 | 200.625 | 48.4734 | 1.1861 | 4 | 1 | 22 | 57.25 |
C=C1CC2C3N2C1C1=C3SC(=N)N1 | C=C1CC2C3c4sc(=N)[nH]c4C1N23 | false | CC1CC2C(C1)C1C3CC(C)C2C31 | C=C1CC2C3c4sc(=N)[nH]c4C1N23 | 191.259 | 49.3904 | 1.29557 | 3 | 2 | 22 | 42.65 |
CC1=C(N=C(N)S1)C1NC1CC#C | C#CCC1NC1c1nc(N)sc1C | false | CCCC1CC1C1CC(C)CC1C | c1nc(C2CN2)cs1 | 193.275 | 54.3781 | 1.06992 | 4 | 2 | 24 | 60.85 |
CC1NCS(=O)(=O)C(C=C)=C1C#N | C=CC1=C(C#N)C(C)NCS1(=O)=O | false | CCC1C(C)CCC(C)(C)C1CC | O=S1(=O)C=CCNC1 | 198.247 | 49.2205 | 0.31408 | 4 | 1 | 23 | 69.96 |
CC1CC2C(OS(N)(=O)=O)C2C1O | CC1CC2C(OS(N)(=O)=O)C2C1O | true | CC1CC2C(CC(C)(C)C)C2C1C | C1CC2CC2C1 | 207.251 | 44.748 | -0.7782 | 4 | 2 | 26 | 89.62 |
CCNC(=S)N1CC1(C)C(C)NC | CCNC(=S)N1CC1(C)C(C)NC | true | CCCC(C)C1CC1(C)C(C)CC | C1CN1 | 201.339 | 59.9074 | 0.563 | 2 | 2 | 32 | 27.07 |
NN1C=CC=C1C1=C(Cl)C(=O)ON1 | Nn1cccc1-c1[nH]oc(=O)c1Cl | false | CC1CCC(C2CCCC2C)C1C | O=c1cc(-c2ccc[nH]2)[nH]o1 | 199.597 | 47.9151 | 0.8036 | 4 | 2 | 19 | 76.95 |
CC1=CC(NC(=S)NN=C)C(=C)C1 | C=NNC(=S)NC1C=C(C)CC1=C | false | CCCC(C)CC1CC(C)CC1C | C=C1CC=CC1 | 195.291 | 59.7204 | 1.3409 | 2 | 2 | 26 | 36.42 |
CC(N)C=C(C)N1C(=N)SN=C1C | CC(=CC(C)N)n1c(C)nsc1=N | false | CC(C)CC(C)C1C(C)CCC1C | N=c1[nH]cns1 | 198.295 | 54.2921 | 0.94049 | 5 | 2 | 27 | 67.69 |
C=CC1C(=CC(=O)NS1(=O)=O)C#C | C#CC1=CC(=O)NS(=O)(=O)C1C=C | false | CCC1CC(C)CC(C)(C)C1CC | O=C1C=CCS(=O)(=O)N1 | 197.215 | 47.9635 | -0.4398 | 3 | 1 | 20 | 63.24 |
COC1=NSC(NCC(C)N)=C1N | COc1nsc(NCC(C)N)c1N | false | CCC1CCC(CCC(C)C)C1C | c1cnsc1 | 202.283 | 55.2175 | 0.493 | 6 | 3 | 27 | 86.19 |
COCC1=C(SC=C1N)C#CC#N | COCc1c(N)csc1C#CC#N | false | CCCCC1CCC(C)C1CCC | c1ccsc1 | 192.243 | 51.9354 | 1.35178 | 4 | 1 | 21 | 59.04 |
N=C1C2CC2N=C2CS(=O)(=O)NN12 | N=C1C2CC2N=C2CS(=O)(=O)NN12 | true | CC1C2CC2CC2CC(C)(C)CC21 | N=C1C2CC2N=C2CS(=O)(=O)NN12 | 200.223 | 45.8182 | -1.08573 | 4 | 2 | 21 | 85.62 |
CC(C=O)C=CC1NC(=S)NN=C1 | CC(C=O)C=CC1C=NNC(=S)N1 | false | CCC(C)CCC1CCCC(C)C1 | S=C1NCC=NN1 | 197.263 | 55.5174 | 0.2097 | 3 | 2 | 24 | 53.49 |
CS(=O)(=O)NC1=CNC(CCN)=N1 | CS(=O)(=O)Nc1c[nH]c(CCN)n1 | false | CCCC1CCC(CC(C)(C)C)C1 | c1c[nH]cn1 | 204.255 | 49.8126 | -0.7176 | 4 | 3 | 25 | 100.87 |
OC1=CC2=C(S1)SC1=C2CNC1=N | N=C1NCc2c1sc1sc(O)cc21 | false | CC1CC2CC3C(C)CCC3C2C1 | N=C1NCc2c1sc1sccc21 | 210.283 | 55.0352 | 2.09697 | 4 | 3 | 19 | 56.11 |
NCC1=NC=C2SC(=CN12)C1CN1 | NCc1ncc2sc(C3CN3)cn12 | false | CCC1CCC2CC(C3CC3)CC12 | c1ncn2cc(C3CN3)sc12 | 194.263 | 51.7041 | 0.4988 | 5 | 2 | 23 | 65.26 |
CC(=CCC=COS(C)(=O)=O)C#C | C#CC(C)=CCC=COS(C)(=O)=O | false | CCC(C)CCCCCC(C)(C)C | 200.259 | 52.2758 | 1.4459 | 3 | 0 | 25 | 43.37 | |
CC1=C2CC(C(N)CN)N2SC1=O | Cc1c2n(sc1=O)C(C(N)CN)C2 | false | CCC(C)C1CC2C(C)C(C)CC12 | O=c1cc2n(s1)CC2 | 199.279 | 53.0868 | -0.39858 | 5 | 2 | 26 | 74.04 |
CN=C1SC2=C(OC(=C)C2)N1C=O | C=C1Cc2sc(=NC)n(C=O)c2O1 | false | CCC1CC2CC(C)CC2C1CC | C=C1Cc2sc(=N)[nH]c2O1 | 196.231 | 49.4165 | 0.567 | 5 | 0 | 21 | 43.59 |
CC=NN1C(=S)N2CC(O)=C2C1=O | CC=NN1C(=O)C2=C(O)CN2C1=S | false | CCCC1C(C)C2CC(C)C2C1C | O=C1NC(=S)N2CC=C12 | 197.219 | 49.9708 | 0.2044 | 4 | 1 | 20 | 56.14 |
CC(=C)C#CC1=C(C)SC(=N)N1O | C=C(C)C#Cc1c(C)sc(=N)n1O | false | CC(C)CCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 194.259 | 51.7772 | 1.50239 | 4 | 2 | 23 | 49.01 |
C1NCC2C1C21OC2=CSN=C2O1 | c1snc2c1OC1(O2)C2CNCC21 | false | C1CC2CC3(CC2C1)C1CCCC13 | c1snc2c1OC1(O2)C2CNCC21 | 196.231 | 45.9507 | 0.4598 | 5 | 1 | 21 | 43.38 |
N#CC1=CSC(N=C2NCCO2)=N1 | N#Cc1csc(N=C2NCCO2)n1 | false | CCC1CCC(CC2CCCC2)C1 | c1csc(N=C2NCCO2)n1 | 194.219 | 47.8787 | 0.62208 | 5 | 1 | 19 | 70.3 |
CC1CC(N(O)C(=N)C#C)S1(=O)=O | C#CC(=N)N(O)C1CC(C)S1(=O)=O | false | CCC(C)C(C)C1CC(C)C1(C)C | O=S1(=O)CCC1 | 202.235 | 46.972 | -0.17883 | 4 | 2 | 23 | 81.46 |
N=C1CCC2NCC2CNC(=S)N1 | N=C1CCC2NCC2CNC(=S)N1 | true | CC1CCC2CCC2CCC(C)C1 | N=C1CCC2NCC2CNC(=S)N1 | 198.295 | 55.9778 | -0.19043 | 3 | 4 | 27 | 59.94 |
C=C1C#CCOC=NNCS1(=O)=O | C=C1C#CCOC=NNCS1(=O)=O | true | CC1CCCCCCCCC1(C)C | C=C1C#CCOC=NNCS1(=O)=O | 200.219 | 48.2825 | -0.5611 | 5 | 1 | 21 | 67.76 |
CN=C(C)N(N1CC1C=C)C(N)=S | C=CC1CN1N(C(N)=S)C(C)=NC | false | CCC(C)C(C(C)C)C1CC1CC | C1CN1 | 198.295 | 58.3484 | 0.3654 | 3 | 1 | 27 | 44.63 |
ON(C=O)C(=S)N(NCC=C)C=C | C=CCNN(C=C)C(=S)N(O)C=O | false | CCCCC(CC)C(C)C(C)CC | 201.251 | 52.5232 | 0.255 | 4 | 2 | 24 | 55.81 | |
CC(=C)CC(NC1=NN=NS1)C#C | C#CC(CC(=C)C)Nc1nnns1 | false | CCC(CC(C)C)CC1CCCC1 | c1nnns1 | 194.263 | 53.3787 | 1.313 | 5 | 1 | 23 | 50.7 |
CCC1(CC#C)CN(C1)C(=S)NN | C#CCC1(CC)CN(C(=S)NN)C1 | false | CCCC1(CC)CC(C(C)CC)C1 | C1CNC1 | 197.307 | 57.6681 | 0.4699 | 2 | 2 | 28 | 41.29 |
CC12CC=COC1ONC(=S)NN2 | CC12CC=COC1ONC(=S)NN2 | true | CC1CCC2CCCCC2(C)CC1 | S=C1NNC2CC=COC2ON1 | 201.251 | 50.1251 | -0.0809 | 4 | 3 | 24 | 54.55 |
CC1CCC(C1)OC1=C(C)C=NS1 | Cc1cnsc1OC1CCC(C)C1 | false | CC1CCC(CC2CCCC2C)C1 | c1cc(OC2CCCC2)sn1 | 197.303 | 54.282 | 3.01892 | 3 | 0 | 28 | 22.12 |
CCOS(=O)(=O)C1CN(C1)C(C)C | CCOS(=O)(=O)C1CN(C(C)C)C1 | false | CCCC(C)(C)C1CC(C(C)C)C1 | C1CNC1 | 207.295 | 51.0428 | 0.4453 | 4 | 0 | 30 | 46.61 |
CC=C1OS(=O)(=O)OCC1(O)C=C | C=CC1(O)COS(=O)(=O)OC1=CC | false | CCC1CC(C)(C)CCC1(C)CC | C=C1CCOS(=O)(=O)O1 | 206.219 | 44.8606 | 0.0989 | 5 | 1 | 23 | 72.83 |
NNS(=O)(=O)C1CC(O)C1NC=O | NNS(=O)(=O)C1CC(O)C1NC=O | true | CCCC1C(C)CC1C(C)(C)CC | C1CCC1 | 209.227 | 43.6424 | -2.9727 | 5 | 4 | 24 | 121.52 |
CC1=CC2C(CC(=O)NS2(=O)=O)=C1 | CC1=CC2C(=C1)CC(=O)NS2(=O)=O | false | CC1CC2CC(C)CC(C)(C)C2C1 | O=C1CC2=CC=CC2S(=O)(=O)N1 | 199.231 | 47.3075 | 0.091 | 3 | 1 | 22 | 63.24 |
CC1(O)C2CCC1(CCO)S2(=O)=O | CC1(O)C2CCC1(CCO)S2(=O)=O | true | CCCC12CCC(C1(C)C)C2(C)C | O=S1(=O)C2CCC1C2 | 206.263 | 46.9994 | -0.5506 | 4 | 2 | 27 | 74.6 |
CC12CC3C(CS1(=O)=O)C(N2)C3=O | CC12CC3C(=O)C(N1)C3CS2(=O)=O | false | CC1C2CC3(C)CC1C2CC3(C)C | O=C1C2CC3NC1C2CS3(=O)=O | 201.247 | 45.7195 | -0.692 | 4 | 1 | 24 | 63.24 |
C=NN1CC2NC(=N)CS(=O)(=O)C12 | C=NN1CC2NC(=N)CS(=O)(=O)C21 | false | CCC1CC2CC(C)CC(C)(C)C12 | N=C1CS(=O)(=O)C2NCC2N1 | 202.239 | 48.4802 | -1.39243 | 5 | 2 | 23 | 85.62 |
CC=C(CC1=COC=C1Cl)C(C)N | CC=C(Cc1cocc1Cl)C(C)N | false | CCC(CC1CCCC1C)C(C)C | c1ccoc1 | 199.681 | 54.8284 | 2.769 | 2 | 1 | 27 | 39.16 |
CC1COC2OCS(=O)(=O)CC2=C1 | CC1C=C2CS(=O)(=O)COC2OC1 | false | CC1CCC2CCC(C)(C)CC2C1 | O=S1(=O)COC2OCCC=C2C1 | 204.247 | 46.7258 | 0.3077 | 4 | 0 | 25 | 52.6 |
CC=C(CN)N1C=C(Cl)C=C1CN | CC=C(CN)n1cc(Cl)cc1CN | false | CCC(CC)C1CC(C)CC1CC | c1cc[nH]c1 | 199.685 | 56.3348 | 1.4197 | 3 | 2 | 27 | 56.97 |
O=CC1=NCC=CN2SC(N=C2)=N1 | O=CC1=NCC=CN2C=NC(=N1)S2 | false | CCC1CCCCC2CCC(C1)C2 | C1=CN2C=NC(=NC=NC1)S2 | 194.219 | 52.863 | 0.4592 | 6 | 0 | 19 | 57.39 |
CC1(C)CCN1C(=N)C1=CSC=N1 | CC1(C)CCN1C(=N)c1cscn1 | false | CC(C1CCCC1)C1CCC1(C)C | N=C(c1cscn1)N1CCC1 | 195.291 | 54.3447 | 1.95277 | 3 | 1 | 26 | 39.98 |
ONC(=N)C1CN1C(=S)NCC=C | C=CCNC(=S)N1CC1C(=N)NO | false | CCCCC(C)C1CC1C(C)CC | C1CN1 | 200.267 | 53.9406 | -0.31283 | 3 | 4 | 25 | 71.15 |
CN(C)C(=S)NC12CC3CC1C2N3 | CN(C)C(=S)NC12CC3CC1C2N3 | true | CC(C)C(C)CC12CC3CC1C2C3 | C1C2CC3C1C3N2 | 197.307 | 55.5874 | -0.0747 | 2 | 2 | 28 | 27.3 |
CC1=C(CO)SC(C2CCN2)=C1C | Cc1c(CO)sc(C2CCN2)c1C | false | CCC1CC(C2CCC2)C(C)C1C | c1csc(C2CCN2)c1 | 197.303 | 55.0765 | 1.89164 | 3 | 2 | 28 | 32.26 |
OCC1CNC(=S)N(OC=O)C1=C | C=C1C(CO)CNC(=S)N1OC=O | false | CCCC1C(C)CCC(CC)C1C | C=C1CCNC(=S)N1 | 202.235 | 49.3045 | -0.6133 | 4 | 2 | 23 | 61.8 |
CC1(O)C2=C(SN=N2)C(N)CC1=C | C=C1CC(N)c2snnc2C1(C)O | false | CC1CC(C)C(C)(C)C2CCCC12 | C=C1CCc2snnc2C1 | 197.263 | 50.1652 | 0.7053 | 5 | 2 | 24 | 72.03 |
CC=CC1OCCC(=C)NS1(=O)=O | C=C1CCOC(C=CC)S(=O)(=O)N1 | false | CCCC1CCCC(C)CC1(C)C | C=C1CCOCS(=O)(=O)N1 | 203.263 | 50.3665 | 0.742 | 3 | 1 | 26 | 55.4 |
ON1SC2=C(CC=CC3CC23)C1=O | O=c1c2c(sn1O)C1CC1C=CC2 | false | CC1CC2C3CC3CCCC2C1C | O=c1[nH]sc2c1CC=CC1CC21 | 195.243 | 49.4555 | 1.3629 | 4 | 1 | 22 | 42.23 |
ONC(=S)NN1C2CC(C2)C1C=O | O=CC1C2CC(C2)N1NC(=S)NO | false | CCC(C)CC1C2CC(C2)C1CC | C1NC2CC1C2 | 201.251 | 48.8589 | -0.5836 | 4 | 3 | 24 | 64.6 |
CCCC1=CCOS(=O)(=O)C1C#N | CCCC1=CCOS(=O)(=O)C1C#N | true | CCCC1CCCC(C)(C)C1CC | O=S1(=O)CC=CCO1 | 201.247 | 47.2638 | 0.96508 | 4 | 0 | 24 | 67.16 |
CC(N)CN1C=CN(NC1=S)C=O | CC(N)CN1C=CN(C=O)NC1=S | false | CCC1CCC(CC(C)C)C(C)C1 | S=C1NC=CNN1 | 200.267 | 53.1321 | -0.6317 | 3 | 2 | 25 | 61.6 |
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