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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=CNCC12CC1OS(=O)(=O)NC2 | O=CNCC12CNS(=O)(=O)OC1C2 | false | CCCCC12CCC(C)(C)CC1C2 | O=S1(=O)NCC2CC2O1 | 206.223 | 42.9122 | -1.6443 | 4 | 2 | 23 | 84.5 |
NCC1C2CC(C2)N2C(=N)SN=C12 | N=c1snc2n1C1CC(C1)C2CN | false | CCC1C2CC(C2)C2C(C)CCC12 | N=c1snc2n1C1CC(C2)C1 | 196.279 | 49.5151 | 0.43107 | 5 | 2 | 25 | 67.69 |
CCC1NC2=C(SC=N2)C(=C)C1O | C=C1c2scnc2NC(CC)C1O | false | CCC1CC2CCCC2C(C)C1C | C=C1CCNc2ncsc21 | 196.275 | 54.8565 | 1.7213 | 4 | 2 | 25 | 45.15 |
ClC1=CN=C(N=C1)C(=C)C#CC=O | C=C(C#CC=O)c1ncc(Cl)cn1 | false | CCCCC(C)C1CCC(C)CC1 | c1cncnc1 | 192.605 | 49.916 | 1.3455 | 3 | 0 | 18 | 42.85 |
C=CCCC(=CC=O)C1=CSC=N1 | C=CCCC(=CC=O)c1cscn1 | false | CCCCC(CCC)C1CCCC1 | c1cscn1 | 193.271 | 55.586 | 2.6916 | 3 | 0 | 24 | 29.96 |
CNCC(C)C1=CC(=NS1)N(C)C | CNCC(C)c1cc(N(C)C)ns1 | false | CCCC(C)C1CCC(C(C)C)C1 | c1cnsc1 | 199.323 | 58.7827 | 1.532 | 4 | 1 | 30 | 28.16 |
CCC1CC2C3C(C)C2S(=O)(=O)C13 | CCC1CC2C3C(C)C2S(=O)(=O)C13 | true | CCC1CC2C3C(C)C2C(C)(C)C13 | O=S1(=O)C2CCC3C2CC31 | 200.303 | 51.0378 | 1.464 | 2 | 0 | 29 | 34.14 |
CC1=C(N)C=CC2=C(SN=C12)C=C | C=Cc1snc2c(C)c(N)ccc12 | false | CCC1CCC2C(C)C(C)CCC12 | c1ccc2nscc2c1 | 190.271 | 58.8604 | 2.82992 | 3 | 1 | 23 | 38.91 |
CC1(O)C2CS(=O)(=O)C1NC(=S)N2 | CC1(O)C2CS(=O)(=O)C1NC(=S)N2 | true | CC1CC2CC(C)(C)C(C1)C2(C)C | O=S1(=O)CC2CC1NC(=S)N2 | 222.291 | 50.856 | -1.6618 | 4 | 3 | 23 | 78.43 |
CC1=C(C(N)=CS1)C(N)(C=C)C#C | C#CC(N)(C=C)c1c(N)csc1C | false | CCC(C)(CC)C1C(C)CCC1C | c1ccsc1 | 192.287 | 58.3638 | 1.61192 | 3 | 2 | 25 | 52.04 |
CN1N=CC=C1CN1SC(=O)N=C1 | Cn1nccc1Cn1cnc(=O)s1 | false | CC1CCC(CC2CCCC2C)C1 | O=c1ncn(Cc2ccn[nH]2)s1 | 196.235 | 48.684 | 0.0866 | 6 | 0 | 21 | 52.71 |
NS(=O)(=O)N1CCC(=CCO)C=C1 | NS(=O)(=O)N1C=CC(=CCO)CC1 | false | CCCC1CCC(C(C)(C)C)CC1 | C=C1C=CNCC1 | 204.251 | 48.739 | -0.672 | 3 | 2 | 25 | 83.63 |
NC(=S)NC1C2NCC3COCC123 | NC(=S)NC1C2NCC3COCC321 | false | CC(C)CC1C2CCC3CCCC321 | C1NC2CC23COCC13 | 199.279 | 52.2418 | -1.1936 | 3 | 3 | 26 | 59.31 |
OC1C2NC(C#C)C(C1=O)S2(=O)=O | C#CC1NC2C(O)C(=O)C1S2(=O)=O | false | CCC1CC2C(C)C(C)C1C2(C)C | O=C1CC2NCC1S2(=O)=O | 201.203 | 43.2663 | -2.3555 | 5 | 2 | 20 | 83.47 |
CN1C(=C)C(=CCN)C(=O)NC1=S | C=c1c(=CCN)c(=O)[nH]c(=S)n1C | false | CCCC1C(C)CC(C)C(C)C1C | C=c1[nH]c(=S)[nH]c(=O)c1=C | 197.263 | 55.1591 | -1.40761 | 4 | 2 | 24 | 63.81 |
COS(=O)(=O)C(C#C)N1CC=CC1 | C#CC(N1CC=CC1)S(=O)(=O)OC | false | CCC(C1CCCC1)C(C)(C)CC | C1=CCNC1 | 201.247 | 49.2628 | -0.2063 | 4 | 0 | 24 | 46.61 |
CC(O)CNC1=C(C)NC(S1)=NO | Cc1[nH]c(=NO)sc1NCC(C)O | false | CCC1CC(C)C(CCC(C)C)C1 | N=c1[nH]ccs1 | 203.267 | 50.9267 | 0.46722 | 5 | 4 | 26 | 80.64 |
NN(C=CCO)C(=S)NN=CC#C | C#CC=NNC(=S)N(N)C=CCO | false | CCCCCC(C)C(C)CCCC | 198.251 | 55.3109 | -0.8384 | 4 | 3 | 23 | 73.88 | |
OCC(C1=CN=CS1)C1=NCCN1 | OCC(C1=NCCN1)c1cncs1 | false | CCC(C1CCCC1)C1CCCC1 | c1ncc(CC2=NCCN2)s1 | 197.263 | 52.2455 | 0.2207 | 5 | 2 | 24 | 57.51 |
CC(C)(O)C(=O)S(=O)(=O)C(=C)C#C | C#CC(=C)S(=O)(=O)C(=O)C(C)(C)O | false | CCC(C)C(C)(C)C(C)C(C)(C)C | 202.231 | 48.1976 | -0.1544 | 4 | 1 | 23 | 71.44 | |
CCC1=C(Cl)C(C)=NC=C(Cl)C1=O | CCc1c(Cl)c(C)ncc(Cl)c1=O | false | CCC1C(C)C(C)CCC(C)C1C | O=c1cccncc1 | 218.083 | 54.642 | 2.61942 | 2 | 0 | 22 | 29.96 |
NC1=NOC(=C1)C1=C2CNC2=CS1 | Nc1cc(-c2scc3c2CN3)on1 | false | CC1CCC(C2CCC3CCC32)C1 | c1cc(-c2scc3c2CN3)on1 | 193.231 | 51.5551 | 1.9108 | 5 | 2 | 20 | 64.08 |
CC1NN=CC(=C)S(=O)(=O)NC1C | C=C1C=NNC(C)C(C)NS1(=O)=O | false | CC1CCCC(C)C(C)(C)CC1C | C=C1C=NNCCNS1(=O)=O | 203.267 | 51.7472 | -0.2145 | 4 | 2 | 26 | 70.56 |
NC1=NSC2=C1OC1=C2NCC1=C | C=C1CNc2c1oc1c(N)nsc21 | false | CC1CCC2C1CC1C(C)CCC12 | C=C1CNc2c1oc1cnsc21 | 193.231 | 53.8221 | 1.9102 | 5 | 2 | 20 | 64.08 |
CC1=C2OC=CC(=C)CCC(S1)=C2 | C=C1C=COc2cc(sc2C)CC1 | false | CC1CCCC2CC(CC1)CC2C | C=C1C=COc2csc(c2)CC1 | 192.283 | 56.285 | 3.45142 | 2 | 0 | 25 | 9.23 |
O=C1C=NC2=CSC(CN3CC3)=C12 | O=C1C=Nc2csc(CN3CC3)c21 | false | CC1CCC2CCC(CC3CC3)C12 | O=C1C=Nc2csc(CN3CC3)c21 | 192.243 | 52.0785 | 1.4623 | 4 | 0 | 21 | 32.44 |
ClC1=CSC(=C1)C1=CCC(=O)CO1 | O=C1CC=C(c2cc(Cl)cs2)OC1 | false | CC1CCC(C2CCC(C)C2)CC1 | O=C1CC=C(c2cccs2)OC1 | 214.673 | 52.882 | 2.7318 | 3 | 0 | 20 | 26.3 |
CC1=C2OC(CN)OC2=C(S1)C=C | C=Cc1sc(C)c2c1OC(CN)O2 | false | CCC1CC2C(C)CC(CC)C2C1 | c1scc2c1OCO2 | 197.259 | 53.2454 | 1.75552 | 4 | 1 | 24 | 44.48 |
NCCC1=CC2=C(NC1)SC=C2O | NCCC1=Cc2c(O)csc2NC1 | false | CCCC1CCC2CCC(C)C2C1 | C1=Cc2ccsc2NC1 | 196.275 | 56.1219 | 1.6114 | 4 | 3 | 25 | 58.28 |
OC(CC=O)C1N(O)C(=S)NC1=C | C=C1NC(=S)N(O)C1C(O)CC=O | false | CCCC(C)C1C(C)CC(C)C1C | C=C1CNC(=S)N1 | 202.235 | 48.975 | -0.6021 | 4 | 3 | 23 | 72.8 |
C=C1CN(CC=O)C(=N)S(=O)(=O)C1 | C=C1CN(CC=O)C(=N)S(=O)(=O)C1 | true | CCCC1CC(C)CC(C)(C)C1C | C=C1CNC(=N)S(=O)(=O)C1 | 202.235 | 48.2905 | -0.59333 | 4 | 1 | 23 | 78.3 |
CC(=CC1CNC1S(O)(=O)=O)C#N | CC(C#N)=CC1CNC1S(=O)(=O)O | false | CCC(C)CC1CCC1C(C)(C)C | C1CNC1 | 202.235 | 46.1993 | -0.11042 | 4 | 2 | 23 | 90.19 |
OC1=C2C(C#N)N3CC(C3)C2=CS1 | N#CC1c2c(csc2O)C2CN1C2 | false | CCC1C2CC(C2)C2CCC(C)C12 | c1scc2c1CN1CC2C1 | 192.243 | 48.6518 | 1.43118 | 4 | 1 | 21 | 47.26 |
CN=CN=CN1CC(C)S(=O)(=O)C1 | CN=CN=CN1CC(C)S(=O)(=O)C1 | true | CCCCCC1CC(C)C(C)(C)C1 | O=S1(=O)CCNC1 | 203.267 | 52.8628 | -0.2508 | 3 | 0 | 26 | 62.1 |
CC(=N)N1CCOC2=C1C(=O)NS2 | CC(=N)N1CCOc2s[nH]c(=O)c21 | false | CC(C)C1CCCC2CCC(C)C21 | O=c1[nH]sc2c1NCCO2 | 199.235 | 51.1814 | 0.63237 | 4 | 2 | 22 | 69.18 |
CC(=C)C1=CC(C)(N)CN1C(N)=S | C=C(C)C1=CC(C)(N)CN1C(N)=S | false | CC(C)C1CC(C)(C)CC1C(C)C | C1=CNCC1 | 197.307 | 58.9808 | 0.723 | 2 | 2 | 28 | 55.28 |
CC(C(O)CN)C1=CC(C)=C(N)S1 | Cc1cc(C(C)C(O)CN)sc1N | false | CCC(C)C(C)C1CC(C)C(C)C1 | c1ccsc1 | 200.307 | 56.9446 | 1.06182 | 4 | 3 | 29 | 72.27 |
ON=CCOC1=C2C=CSC2=NO1 | ON=CCOc1onc2sccc12 | false | CCCCCC1CCC2CCCC12 | c1cc2conc2s1 | 198.203 | 47.6595 | 1.7281 | 6 | 1 | 19 | 67.85 |
O=C1OC=CC(C=C1)C1=CN=CS1 | O=C1C=CC(c2cncs2)C=CO1 | false | CC1CCCC(C2CCCC2)CC1 | O=C1C=CC(c2cncs2)C=CO1 | 193.227 | 49.227 | 1.8534 | 4 | 0 | 20 | 39.19 |
O=CC1=NNC(=C1)C1COS1(=O)=O | O=Cc1cc(C2COS2(=O)=O)[nH]n1 | false | CCC1CCC(C2CCC2(C)C)C1 | O=S1(=O)OCC1c1ccn[nH]1 | 202.191 | 41.588 | -0.3767 | 5 | 1 | 19 | 89.12 |
CCC=CN1C2C(NC1=S)C2(C)C | CCC=CN1C(=S)NC2C1C2(C)C | false | CCCCC1C(C)CC2C1C2(C)C | S=C1NC2CC2N1 | 196.319 | 58.3607 | 1.8772 | 1 | 1 | 29 | 15.27 |
CC(OC=CC1=C(O)N=CS1)C=C | C=CC(C)OC=Cc1scnc1O | false | CCC(C)CCCC1CCCC1C | c1cscn1 | 197.259 | 53.5568 | 2.4105 | 4 | 1 | 24 | 42.35 |
CC(C#C)C1=NC(=NS1)C(N)C#C | C#CC(C)c1nc(C(N)C#C)ns1 | false | CCC(C)C1CCC(C(C)CC)C1 | c1ncsn1 | 191.259 | 52.9184 | 0.9078 | 4 | 1 | 22 | 51.8 |
CC(=C)C1=NCC(C)=CS(=O)(=O)N1 | C=C(C)C1=NCC(C)=CS(=O)(=O)N1 | false | CC1CCC(C(C)C)CC(C)(C)C1 | O=S1(=O)C=CCN=CN1 | 200.263 | 52.9285 | 0.7978 | 3 | 1 | 25 | 58.53 |
CC=CC1=C(NN)C2=C(S1)C=CN2 | CC=Cc1sc2cc[nH]c2c1NN | false | CCCC1CC2CCCC2C1CC | c1cc2sccc2[nH]1 | 193.275 | 58.6938 | 2.5481 | 3 | 3 | 24 | 53.84 |
OC1=C2SC(=C1O)C(C=C)=CC2=C | C=CC1=CC(=C)c2sc1c(O)c2O | false | CCC1CC(C)C2CC1C(C)C2C | C=C1C=Cc2ccc1s2 | 192.239 | 54.8566 | 2.7555 | 3 | 2 | 21 | 40.46 |
CC1=COC(OS(=O)(=O)CO)=C1C | Cc1coc(OS(=O)(=O)CO)c1C | false | CCC(C)(C)CC1CCC(C)C1C | c1ccoc1 | 206.219 | 44.8156 | 0.55484 | 5 | 1 | 23 | 76.74 |
N=C1CC2OC2CC2=CN=C(N1)S2 | N=C1CC2OC2Cc2cnc(s2)N1 | false | CC1CC2CCC(C2)CC2CC2C1 | N=C1CC2OC2Cc2cnc(s2)N1 | 195.247 | 50.4454 | 1.24587 | 4 | 2 | 22 | 61.3 |
CC(=N)N=C1CS(=O)(=O)CC(=O)N1 | CC(=N)N=C1CS(=O)(=O)CC(=O)N1 | true | CC(C)CC1CC(C)CC(C)(C)C1 | N=C1CS(=O)(=O)CC(=O)N1 | 203.223 | 47.6322 | -1.07333 | 4 | 2 | 22 | 99.45 |
COC1=CCNC(=S)NNC2CC12 | COC1=CCNC(=S)NNC2CC12 | true | CCC1CCCC(C)CCC2CC12 | S=C1NCC=CC2CC2NN1 | 199.279 | 53.8591 | -0.1125 | 3 | 3 | 26 | 45.32 |
CC(C)C1=COC2=C1SC(=N)N2N | CC(C)c1coc2c1sc(=N)n2N | false | CC(C)C1CCC2C(C)C(C)CC12 | N=c1[nH]c2occc2s1 | 197.263 | 52.1751 | 1.61247 | 5 | 2 | 24 | 67.94 |
CC(CO)C1=CN=C(S1)C1CN1C | CC(CO)c1cnc(C2CN2C)s1 | false | CCC(C)C1CCC(C2CC2C)C1 | c1csc(C2CN2)n1 | 198.291 | 52.9858 | 1.2254 | 4 | 1 | 27 | 36.13 |
O=CN1C2CC3CS(=O)(=O)OC2C13 | O=CN1C2CC3CS(=O)(=O)OC2C31 | false | CCC1C2CC3CC(C)(C)CC2C31 | O=S1(=O)CC2CC3NC2C3O1 | 203.219 | 42.2458 | -1.0559 | 4 | 0 | 22 | 63.68 |
NC(=S)NC1(CC=NO)CCC=C1 | NC(=S)NC1(CC=NO)C=CCC1 | false | CCCCC1(CC(C)C)CCCC1 | C1=CCCC1 | 199.279 | 55.9216 | 0.7585 | 3 | 3 | 26 | 70.64 |
OCC12CC1S(=O)(=O)CC2(O)C#C | C#CC1(O)CS(=O)(=O)C2CC21CO | false | CCC1(C)CC(C)(C)C2CC21CC | O=S1(=O)CCC2CC21 | 202.231 | 45.4934 | -1.4699 | 4 | 2 | 23 | 74.6 |
CNC1C2N(CCC2=O)NS1(=O)=O | CNC1C2C(=O)CCN2NS1(=O)=O | false | CCC1C2C(C)CCC2CC1(C)C | O=C1CCN2NS(=O)(=O)CC12 | 205.239 | 45.0212 | -1.9767 | 5 | 2 | 24 | 78.51 |
CS(=O)(=O)C1NC2CCS(=O)(=O)C12 | CS(=O)(=O)C1NC2CCS(=O)(=O)C21 | false | CC(C)(C)C1CC2CCC(C)(C)C21 | O=S1(=O)CCC2NCC21 | 225.291 | 47.7473 | -1.484 | 5 | 1 | 24 | 80.31 |
CN(C)C1=C(SN=C1C)C(O)CO | Cc1nsc(C(O)CO)c1N(C)C | false | CCC(C)C1CCC(C)C1C(C)C | c1cnsc1 | 202.279 | 53.2236 | 0.54322 | 5 | 2 | 27 | 56.59 |
ON=C1N2C=CSC2=NC=C1C#N | N#Cc1cnc2sccn2c1=NO | false | CCC1CCC2CCCC2C1CC | N=c1ccnc2sccn12 | 192.203 | 45.1335 | 0.55738 | 6 | 1 | 17 | 73.68 |
CC1OCC(CN)C1N(O)C(N)=S | CC1OCC(CN)C1N(O)C(N)=S | true | CCC1CCC(C)C1C(C)C(C)C | C1CCOC1 | 205.283 | 52.1573 | -0.7166 | 4 | 3 | 28 | 84.74 |
CCN1CC2=C(NSC2=NO)C=N1 | CCN1Cc2c([nH]sc2=NO)C=N1 | false | CCC1CCC2CCC(CC)C2C1 | N=c1s[nH]c2c1CNN=C2 | 198.251 | 49.6972 | 0.5355 | 5 | 2 | 23 | 63.98 |
NCC1=CC(=NS1)C1(O)CC(O)C1 | NCc1cc(C2(O)CC(O)C2)ns1 | false | CCC1CCC(C2(C)CC(C)C2)C1 | c1cc(C2CCC2)ns1 | 200.263 | 49.143 | -0.0559 | 5 | 3 | 25 | 79.37 |
CC(O)C(N1CC1)S(=O)(=O)OC=C | C=COS(=O)(=O)C(C(C)O)N1CC1 | false | CCCC(C)(C)C(C(C)C)C1CC1 | C1CN1 | 207.251 | 47.2436 | -0.5012 | 5 | 1 | 26 | 66.61 |
CNC1=CSC2=C1C(C=NC)=CN2 | CN=Cc1c[nH]c2scc(NC)c12 | false | CCCC1CCC2CCC(CC)C12 | c1cc2ccsc2[nH]1 | 193.275 | 59.2404 | 2.3198 | 3 | 2 | 24 | 40.18 |
ClC1=CN(CC2=CCCC=C2)C=C1 | Clc1ccn(CC2=CCCC=C2)c1 | false | CC1CCC(CC2CCCCC2)C1 | C1=CC(Cn2cccc2)=CCC1 | 193.677 | 55.899 | 3.4179 | 1 | 0 | 25 | 4.93 |
CC12CC3OC3C1(C)N2S(N)(=O)=O | CC12CC3OC3C1(C)N2S(N)(=O)=O | true | CC(C)(C)C1C2(C)CC3CC3C12C | C1C2NC2C2OC12 | 204.251 | 45.0342 | -0.806 | 3 | 1 | 25 | 75.7 |
CC1(C)ON=CC2C(O)S(=O)(=O)C12 | CC1(C)ON=CC2C(O)S(=O)(=O)C21 | false | CC1C2CCCC(C)(C)C2C1(C)C | O=S1(=O)CC2C=NOCC21 | 205.235 | 45.8606 | -0.4874 | 5 | 1 | 24 | 75.96 |
CC1(OC2=NSN=C2CC=C1)C#C | C#CC1(C)C=CCc2nsnc2O1 | false | CCC1(C)CCCC2CCCC2C1 | C1=CCc2nsnc2OC1 | 192.243 | 50.619 | 1.4211 | 4 | 0 | 21 | 35.01 |
CC1N(C(N)=S)C2=C(CO)NC=C12 | CC1c2c[nH]c(CO)c2N1C(N)=S | false | CCC1CCC2C(C)C(C(C)C)C12 | c1[nH]cc2c1CN2 | 197.263 | 54.3949 | 0.6316 | 2 | 3 | 24 | 65.28 |
CC1=CCN(N=C)C1S(=O)(=O)CO | C=NN1CC=C(C)C1S(=O)(=O)CO | false | CCC1CCC(C)C1C(C)(C)CC | C1=CCNC1 | 204.251 | 49.8056 | -0.4454 | 5 | 1 | 25 | 69.97 |
COC1(C)CCN(C1)S(=O)(=O)NN | COC1(C)CCN(S(=O)(=O)NN)C1 | false | CCC1(C)CCC(C(C)(C)CC)C1 | C1CCNC1 | 209.271 | 47.8469 | -1.1947 | 4 | 2 | 28 | 84.66 |
CCN1CC2N(C1=S)C2(CO)C#C | C#CC1(CO)C2CN(CC)C(=S)N21 | false | CCC1CC2C(C1C)C2(CC)CC | S=C1NCC2CN12 | 196.275 | 54.1218 | -0.3447 | 2 | 1 | 25 | 26.48 |
CC1CN(N2CCC2C#N)S1(=O)=O | CC1CN(N2CCC2C#N)S1(=O)=O | true | CCC1CCC1C1CC(C)C1(C)C | O=S1(=O)CCN1N1CCC1 | 201.251 | 45.8118 | -0.46682 | 4 | 0 | 24 | 64.41 |
CCN(N1CC1(CC)CC)C(N)=S | CCN(C(N)=S)N1CC1(CC)CC | false | CCC(C(C)C)C1CC1(CC)CC | C1CN1 | 201.339 | 59.1844 | 1.3413 | 2 | 1 | 32 | 32.27 |
C=C1CC2=NN=C(CCCCO1)S2 | C=C1Cc2nnc(s2)CCCCO1 | false | CC1CCCCCC2CCC(C1)C2 | C=C1Cc2nnc(s2)CCCCO1 | 196.275 | 51.643 | 1.9472 | 4 | 0 | 25 | 35.01 |
CC(C1CCC1)C1=C(SN=N1)C=C | C=Cc1snnc1C(C)C1CCC1 | false | CCC1CCCC1C(C)C1CCC1 | c1snnc1CC1CCC1 | 194.303 | 55.756 | 3.0847 | 3 | 0 | 27 | 25.78 |
CC=C(CS(O)(=O)=O)C1=NN=CO1 | CC=C(CS(=O)(=O)O)c1nnco1 | false | CCC(CC(C)(C)C)C1CCCC1 | c1nnco1 | 204.207 | 44.3646 | 0.3607 | 5 | 1 | 21 | 93.29 |
CC1=C2OC(=N)N(OC2=CS1)C=C | C=CN1Oc2csc(C)c2OC1=N | false | CCC1CC2CCC(C)C2CC1C | N=C1NOc2cscc2O1 | 196.231 | 50.0747 | 2.12299 | 4 | 1 | 21 | 45.55 |
CCN(C(N)=S)C1=C(Cl)C(C)=CO1 | CCN(C(N)=S)c1occ(C)c1Cl | false | CCC(C(C)C)C1CCC(C)C1C | c1ccoc1 | 218.709 | 58.2604 | 2.31132 | 2 | 1 | 24 | 42.4 |
NN=C1NC(=N)CC2=C1SC=C2O | N=C1Cc2c(O)csc2C(=NN)N1 | false | CCC1CC(C)CC2C(C)CCC12 | N=C1Cc2ccsc2C(=N)N1 | 196.235 | 51.2746 | 0.19697 | 5 | 4 | 21 | 94.49 |
C=CC12CC(N3CC1C3)S(=O)(=O)C2 | C=CC12CC(N3CC1C3)S(=O)(=O)C2 | true | CCC12CC(C3CC1C3)C(C)(C)C2 | O=S1(=O)CC2CC1N1CC2C1 | 199.275 | 49.8848 | 0.2488 | 3 | 0 | 26 | 37.38 |
COC1=CC(C)NS(=O)(=O)NC1C | COC1=CC(C)NS(=O)(=O)NC1C | true | CCC1CC(C)CC(C)(C)CC1C | O=S1(=O)NCC=CCN1 | 206.267 | 49.2072 | -0.2687 | 3 | 2 | 27 | 67.43 |
ClC1=CC2=C(OC2C#N)C(=O)C=C1 | N#CC1Oc2c1cc(Cl)ccc2=O | false | CCC1CC2C(C)CCC(C)CC12 | O=c1ccccc2c1OC2 | 193.589 | 46.704 | 1.65728 | 3 | 0 | 17 | 50.09 |
NN1C2CNC2C(O)C(=C)S1(=O)=O | C=C1C(O)C2NCC2N(N)S1(=O)=O | false | CC1C2CCC2C(C)C(C)(C)C1C | C=C1CC2NCC2NS1(=O)=O | 205.239 | 45.6717 | -2.2795 | 5 | 3 | 24 | 95.66 |
CC1CC(=O)C1N(C)C1=CSC=N1 | CC1CC(=O)C1N(C)c1cscn1 | false | CC1CC(C)C1C(C)C1CCCC1 | O=C1CCC1Nc1cscn1 | 196.275 | 53.093 | 1.5568 | 4 | 0 | 25 | 33.2 |
CC(N)C1C2NC1(C)C1=NSN=C21 | CC(N)C1C2NC1(C)c1nsnc12 | false | CC(C)C1C2CC1(C)C1CCCC21 | C1C2NC1c1nsnc12 | 196.279 | 50.2771 | 0.3746 | 5 | 2 | 25 | 63.83 |
CC1CN(C1)C(=NO)C1=CN=CS1 | CC1CN(C(=NO)c2cncs2)C1 | false | CCC(C1CCCC1)C1CC(C)C1 | N=C(c1cncs1)N1CCC1 | 197.263 | 51.1745 | 1.2306 | 4 | 1 | 24 | 48.72 |
CN(C)N1CC(ONC1=S)C(C)=C | C=C(C)C1CN(N(C)C)C(=S)NO1 | false | CC(C)C1CCC(C)C(C(C)C)C1 | S=C1NCCON1 | 201.295 | 55.8137 | 0.5294 | 3 | 1 | 28 | 27.74 |
CN1CCC1C1=C(O)SC(=N)N1O | CN1CCC1c1c(O)sc(=N)n1O | false | CC1CC(C)C(C2CCC2C)C1C | N=c1[nH]c(C2CCN2)cs1 | 201.251 | 47.001 | 0.34857 | 6 | 3 | 24 | 72.48 |
CCNC(=O)NOC1=CC(O)=CS1 | CCNC(=O)NOc1cc(O)cs1 | false | CCCC(C)CCC1CCC(C)C1 | c1ccsc1 | 202.235 | 48.8202 | 1.0666 | 4 | 3 | 23 | 70.59 |
CC1=C(O)SC(=N1)N1C=CC=C1O | Cc1nc(-n2cccc2O)sc1O | false | CC1CC(C2CCCC2C)CC1C | c1ccn(-c2nccs2)c1 | 196.231 | 49.5076 | 1.65342 | 5 | 2 | 21 | 58.28 |
NC12CCC1N1CC1S(=O)(=O)OC2 | NC12CCC1N1CC1S(=O)(=O)OC2 | true | CC1(C)CCC2(C)CCC2C2CC21 | O=S1(=O)OCC2CCC2N2CC21 | 204.251 | 45.3062 | -1.152 | 5 | 1 | 25 | 72.4 |
CN=C1C=CCN1C1=NC(C)=CS1 | CN=C1C=CCN1c1nc(C)cs1 | false | CCC1CCCC1C1CCC(C)C1 | N=C1C=CCN1c1nccs1 | 193.275 | 56.696 | 1.85602 | 3 | 0 | 24 | 28.49 |
CC#CC(=O)C1C=CNC(=S)N1C | CC#CC(=O)C1C=CNC(=S)N1C | true | CCCC(C)C1CCCC(C)C1C | S=C1NC=CCN1 | 194.259 | 54.8817 | 0.281 | 2 | 1 | 23 | 32.34 |
ON=CC1(CS(=O)(=O)CCO1)C=C | C=CC1(C=NO)CS(=O)(=O)CCO1 | false | CCCC1(CC)CCCC(C)(C)C1 | O=S1(=O)CCOCC1 | 205.235 | 47.8123 | -0.1838 | 5 | 1 | 24 | 75.96 |
O=CC#CC1C=NNCCS1(=O)=O | O=CC#CC1C=NNCCS1(=O)=O | true | CCCCC1CCCCCC1(C)C | O=S1(=O)CC=NNCC1 | 200.219 | 47.9095 | -1.4389 | 5 | 1 | 21 | 75.6 |
CCN1CC1C1=CSC(N1)=NC=N | CCN1CC1c1csc(=NC=N)[nH]1 | false | CCCC1CCC(C2CC2CC)C1 | N=c1[nH]c(C2CN2)cs1 | 196.279 | 53.0044 | 0.96057 | 3 | 2 | 25 | 55.01 |
CC1CCC=CC2=CC(=CS2)C=C1 | CC1C=Cc2csc(c2)C=CCC1 | false | CC1CCCCC2CCC(CC1)C2 | C1=Cc2csc(c2)C=CCCC1 | 190.311 | 60.785 | 4.2044 | 1 | 0 | 27 | 0 |
CC1=C(CON=CNC1)S(O)(=O)=O | CC1=C(S(=O)(=O)O)CON=CNC1 | false | CC1CCCCCCC1C(C)(C)C | C1=CCON=CNC1 | 206.223 | 46.6953 | -0.2887 | 5 | 2 | 23 | 87.99 |
C=CCS(=O)(=O)CNCC1CCN1 | C=CCS(=O)(=O)CNCC1CCN1 | true | CCCC(C)(C)CCCC1CCC1 | C1CNC1 | 204.295 | 53.2612 | -0.5038 | 4 | 2 | 29 | 58.2 |
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