index
int64 0
249k
| smiles
stringlengths 10
110
| selfies
stringlengths 32
404
| logP
float64 -6.88
8.25
| qed
float64 0.11
0.95
| SAS
float64 1.13
7.29
|
|---|---|---|---|---|---|
100 | COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NC4CCCCC4)cc3N2)cc1OC
| [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C@H1][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N][O][C] | 4.6231 | 0.661591 | 3.63338 |
101 | CCCc1cc(C(=O)NNC(=O)c2cccc(Br)c2)[nH]n1
| [C][C][C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][NH1][N][=Ring2][Ring1][C] | 2.1995 | 0.740509 | 2.330958 |
102 | O=[N+]([O-])c1c(Nc2ccc(F)c(F)c2)ncnc1Oc1cccc2cccnc12
| [O][=N+1][Branch1][C][O-1][C][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][=C][N][=C][Ring1][#C][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | 4.7471 | 0.367229 | 2.41807 |
103 | CC(C)(C)n1ncc2c1CCC[C@H]2NC(=O)CSc1nc2ccccc2o1
| [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | 4.0652 | 0.661483 | 3.08741 |
104 | Cc1ccc([C@@H](C)NC(=O)N[C@@H](CCO)c2cccs2)cc1
| [C][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | 3.54042 | 0.744714 | 2.860822 |
105 | CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccncc3)cc(C(=O)[O-])c2c1
| [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | 1.6908 | 0.64577 | 2.596314 |
106 | CCCN(CC)c1cc[nH+]c(C(=O)[O-])c1
| [C][C][C][N][Branch1][Ring1][C][C][C][=C][C][=NH1+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2] | 0.1005 | 0.707768 | 4.106739 |
107 | Cc1ccccc1N1C(=O)C[C@H]([NH+](C2CCCCC2)C2CCCCC2)C1=O
| [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Ring2][NH1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O] | 3.17722 | 0.816593 | 3.831934 |
108 | CS(=O)(=O)[C@H]1O[C@H]1c1ccc(Cl)cc1Cl
| [C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][O][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | 2.4354 | 0.772831 | 3.421216 |
109 | C[C@H](CSc1ccc(C(=O)N(C)C)cn1)C(=O)[O-]
| [C][C@H1][Branch2][Ring1][=Branch1][C][S][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][Ring1][O][C][=Branch1][C][=O][O-1] | 0.2615 | 0.732667 | 3.27862 |
110 | CCOC(=O)[C@H]1C=C(C#N)O[C@@H](c2ccc(C)cc2)C1
| [C][C][O][C][=Branch1][C][=O][C@H1][C][=C][Branch1][Ring1][C][#N][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][#C] | 3.0432 | 0.783752 | 3.527161 |
111 | CCC[NH2+]C1CCC(O)(Cc2nc(C)cs2)CC1
| [C][C][C][NH2+1][C][C][C][C][Branch1][C][O][Branch1][N][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][C][Ring1][=C] | 1.64112 | 0.860815 | 4.052006 |
112 | O=C1c2ccccc2N[C@H](CSC2=NC=NC3=NC=N[C@@H]32)N1c1ccc(Cl)cc1
| [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Branch1][S][C][S][C][=N][C][=N][C][=N][C][=N][C@@H1][Ring1][Branch1][Ring1][=Branch2][N][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 3.721 | 0.794691 | 4.110499 |
113 | CCc1nc2ccccc2c(C(=O)NCc2ccc(OC)c(C(=O)OC)c2)c1C
| [C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][N][=C][Ring2][Ring1][#Branch2][C] | 3.83082 | 0.625191 | 2.147468 |
114 | Cc1nn(-c2nncc(-c3ccc(Cl)cc3)n2)c2c1[C@H](c1ccccc1)CC(=O)N2
| [C][C][=N][N][Branch2][Ring1][=Branch1][C][=N][N][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][=N] | 4.16022 | 0.520607 | 3.169938 |
115 | CC(C)NC(=O)Nc1cccc(C(=O)N(C)Cc2nnc(C3CC3)n2C)c1
| [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | 2.4946 | 0.816205 | 2.361473 |
116 | Cc1nnccc1C(=O)N[C@H](C)c1ccc(Cl)s1
| [C][C][=N][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1] | 2.99092 | 0.931307 | 2.917352 |
117 | O=C(NCCCc1nc(-c2ccc(Br)o2)no1)C1CC1
| [O][=C][Branch2][Ring1][Branch2][N][C][C][C][C][=N][C][Branch1][O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][=N][O][Ring1][O][C][C][C][Ring1][Ring1] | 2.5509 | 0.816014 | 2.362621 |
118 | CCOc1cccc(NC(=O)CCc2ccc(N)cc2)c1
| [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | 3.2388 | 0.787647 | 1.658552 |
119 | COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC
| [C][O][C][=C][C][=C][Branch2][Ring1][P][/C][=C][/S][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][P][=O][C][=C][Ring2][Ring1][=Branch2][O][C] | 3.5179 | 0.709013 | 2.039885 |
120 | CC(C)N(C)C(=O)[C@H]1CSCN1C(=O)/C=C/SCc1ccco1
| [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][/C][=C][/S][C][C][=C][C][=C][O][Ring1][Branch1] | 2.7948 | 0.730905 | 3.665601 |
121 | CCC1(CC)[C@@H](NC(=O)Nc2ccc(C(=O)NC)cc2)[C@H](C)[C@@H]1OC
| [C][C][C][Branch1][Ring1][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Ring1][#Branch2][C@H1][Branch1][C][C][C@@H1][Ring2][Ring1][Branch1][O][C] | 3.0074 | 0.732177 | 3.62023 |
122 | Cc1ccc2ncc(C(=O)Nc3ncccc3OCc3ccncc3)n2c1
| [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][#Branch2] | 3.26402 | 0.581659 | 2.426998 |
123 | N#Cc1ccnc(N2CCC([NH2+]C[C@@H]3CCCO3)CC2)c1
| [N][#C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][C][C][Branch1][#Branch2][NH2+1][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Ring1] | 0.66448 | 0.899339 | 3.86874 |
124 | O=C(Cn1nnn(-c2cccs2)c1=O)OC1CCCCC1
| [O][=C][Branch2][Ring1][Ring1][C][N][N][=N][N][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][#Branch2][=O][O][C][C][C][C][C][C][Ring1][=Branch1] | 1.3664 | 0.805601 | 2.65943 |
125 | COc1cccc(COc2ccc(OC)cc2CCl)c1
| [C][O][C][=C][C][=C][C][Branch1][P][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Cl][=C][Ring2][Ring1][C] | 4.0216 | 0.72574 | 1.774789 |
126 | CC[C@H](NC(=O)NCc1c(C)noc1C)c1ccc(OC)cc1
| [C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | 3.25054 | 0.843359 | 2.571275 |
127 | CCc1c(C(=O)Nc2ccc3c(c2)NC(=O)CS3)[nH]c(C)c1C(C)=O
| [C][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][Ring1][Branch2][NH1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][C][Branch1][C][C][=O] | 3.38462 | 0.717404 | 2.602786 |
128 | CSc1ccc(/C=c2\sc3ncnn3c2=O)cc1
| [C][S][C][=C][C][=C][Branch1][#C][/C][=C][\S][C][=N][C][=N][N][Ring1][Branch1][C][Ring1][Branch2][=O][C][=C][Ring1][S] | 1.4206 | 0.670538 | 2.490531 |
129 | COc1ccc(C(=O)/C=C(\C)Nc2ccc(F)cc2F)cc1
| [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring2] | 4.172 | 0.639271 | 1.996713 |
130 | O=C(C=C1CCSCC1)N[C@@H]1CCC[C@H]1Cc1ccccc1
| [O][=C][Branch1][#Branch2][C][=C][C][C][S][C][C][Ring1][=Branch1][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.9674 | 0.822551 | 3.454758 |
131 | C[C@@H](Sc1nc(/C=C/c2cccs2)n[nH]1)C(=O)N1CCOCC1
| [C][C@@H1][Branch2][Ring1][Ring2][S][C][=N][C][Branch1][#Branch2][/C][=C][/C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | 2.376 | 0.839031 | 3.393706 |
132 | Cc1cccc(C(=O)N[C@@H](C(=O)N2CCC[C@@H](C)C2)C(C)C)c1
| [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1] | 3.00792 | 0.918306 | 2.637281 |
133 | COC(=O)[C@@H](C)Sc1nnc(Nc2cccc(Br)c2)s1
| [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=N][N][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][S][Ring1][=N] | 3.6978 | 0.618512 | 2.696097 |
134 | Cc1cnc(C(=O)Nc2ccc(N(C)C3CC[NH+](C)CC3)cc2)cn1
| [C][C][=C][N][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][N][Branch1][C][C][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][C][=N][Ring2][Ring1][Branch2] | 1.15062 | 0.887609 | 3.310011 |
135 | CC(=O)Nc1nc2ccc(NC(=O)NCc3ccccc3)cc2s1
| [C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][S][Ring2][Ring1][Ring2] | 3.5764 | 0.662076 | 1.878019 |
136 | C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1cccs1
| [C][=C][C][N][C][=Branch1][C][=O][/C][=Branch1][O][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][/C][Ring1][=C][=N][\S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | 3.7344 | 0.542446 | 2.683089 |
137 | CC[C@H]1CC(=O)N(Cc2ccccc2C#CCCO)C1
| [C][C][C@H1][C][C][=Branch1][C][=O][N][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#C][C][C][O][C][Ring2][Ring1][C] | 2.179 | 0.855408 | 2.965874 |
138 | COc1ccc(F)cc1C(=O)Nc1nccs1
| [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | 2.5431 | 0.911193 | 1.865948 |
139 | CC[C@@H](CC(=O)NC1(C(=O)OC)CCSCC1)c1ccccc1
| [C][C][C@@H1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][S][C][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.1253 | 0.800981 | 3.027424 |
140 | Cc1ccc(C)c(-n2c(SCCCCCO)nc3ccccc3c2=O)c1
| [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][C][Branch1][Branch2][S][C][C][C][C][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O][=C][Ring2][Ring1][=Branch2] | 4.25724 | 0.369018 | 2.118306 |
141 | CC[C@@H](C)[C@@H]([NH3+])c1ccc(Cl)s1
| [C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][NH3+1][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1] | 2.7306 | 0.780629 | 4.044283 |
142 | COc1cccc([C@@H](C)[NH2+]CCOc2ncccc2Cl)c1
| [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C@@H1][Branch1][C][C][NH2+1][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][Ring1] | 2.447 | 0.799075 | 3.458273 |
143 | CC[C@@H]1CCCCN1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
| [C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] | 3.36 | 0.823102 | 2.673981 |
144 | CCOc1cccc(NC(=O)NCc2ccc(N3CCSCC3)cc2)c1
| [C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][S][C][C][Ring1][=Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][#Branch1] | 3.9602 | 0.77927 | 2.052871 |
145 | Cc1cccc(NC(=O)CN2CCN(c3ccc4c(c3)OCCO4)C2=O)n1
| [C][C][=C][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring1][#C][=O][=N][Ring2][Ring1][#Branch2] | 2.04192 | 0.897041 | 2.388637 |
146 | C=C(C)C(=O)N[C@H](C)c1nc2ccccc2n1CCC(=O)N1CCCCCC1
| [C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | 3.5823 | 0.757525 | 2.769867 |
147 | CCOC[C@H]1CC[NH+](Cc2ccc(-c3nc4ccccc4s3)o2)C1
| [C][C][O][C][C@H1][C][C][NH1+1][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][Ring1][=C][C][Ring2][Ring1][Ring2] | 2.9976 | 0.74013 | 4.186774 |
148 | CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccnn2C)C1
| [C][C][O][C][=Branch1][C][=O][C@][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][Ring2][Ring1][=Branch1] | 3.1017 | 0.727601 | 2.964957 |
149 | Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N1CC[C@H]([NH+]2CCCC2)C1
| [C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2] | 0.12132 | 0.473267 | 3.994428 |
150 | CCOCCCNC(=O)N[C@@H]1CCC[C@@H](CC)C1
| [C][C][O][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Branch1][Ring1][C][C][C][Ring1][Branch2] | 2.681 | 0.685226 | 2.854805 |
151 | O=C(Cc1cccc(F)c1F)Nc1cccc(Br)n1
| [O][=C][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][N][C][=C][C][=C][C][Branch1][C][Br][=N][Ring1][#Branch1] | 3.3035 | 0.863808 | 2.154492 |
152 | COc1ccccc1NC(=O)[C@@H]1CCCN(C(=O)Nc2cccs2)C1
| [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C] | 3.6393 | 0.852566 | 2.552227 |
153 | C[C@H]1CCC[C@](C#N)([C@]2(O)CCCCC2(C)C)C1
| [C][C@H1][C][C][C][C@][Branch1][Ring1][C][#N][Branch1][S][C@][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][Ring1][P] | 4.03778 | 0.734387 | 4.221271 |
154 | O=C(NCc1ccc([N+]2=CCCC2)cc1)NC1(c2ccc(Cl)cc2)CC1
| [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][N+1][=C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | 4.3371 | 0.725853 | 2.971586 |
155 | CCCC(=O)N[C@@H]1CCC[NH+](Cc2ncccc2C)C1
| [C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][NH1+1][Branch1][O][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | 0.85362 | 0.850648 | 4.214481 |
156 | O=C(NCc1cccs1)C1(c2cccc(Cl)c2)CCC1
| [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][Ring1][O] | 4.1396 | 0.868832 | 2.176541 |
157 | C[C@H]1CCC[C@H](NC(=O)[C@@H](C)Sc2ncn[nH]2)[C@@H]1C
| [C][C@H1][C][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=N][C][=N][NH1][Ring1][Branch1][C@@H1][Ring1][P][C] | 2.2262 | 0.832943 | 3.597314 |
158 | COc1ccc([C@@H]([NH2+]Cc2ccc(Cl)nc2)c2ccc(F)cc2)cc1
| [C][O][C][=C][C][=C][Branch2][Ring1][N][C@@H1][Branch1][=C][NH2+1][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1] | 3.7357 | 0.662922 | 3.27086 |
159 | COc1cc(NC(=O)[C@H](C)Sc2ccccc2Cl)cc(OC)c1
| [C][O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | 4.4765 | 0.745688 | 2.385579 |
160 | CCN1CCC(=NNC(=O)c2ccccc2)CC1
| [C][C][N][C][C][C][=Branch1][#C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | 1.8881 | 0.831605 | 2.039719 |
161 | CCCOc1ccc(Br)cc1C[NH+]1CCC([C@@H](C)O)CC1
| [C][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][NH1+1][C][C][C][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][C][Ring1][=Branch2] | 2.4136 | 0.820135 | 4.05716 |
162 | Cc1cc2n(C[C@H](O)CO[C@H](c3ccccc3)c3ccccc3C)c(=O)c3ccccc3n2n1
| [C][C][C][=C][N][Branch2][Ring1][N][C][C@H1][Branch1][C][O][C][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=C][N][=Ring2][Ring1][P] | 4.43314 | 0.378784 | 3.294797 |
163 | CCc1ncc(CN(C)C(=O)Nc2c(C)ccc([N+](=O)[O-])c2C)s1
| [C][C][C][=N][C][=C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][S][Ring2][Ring1][=Branch1] | 3.89444 | 0.634052 | 2.657179 |
164 | c1ccc2nc(NCCCc3nc4ccccc4[nH]3)cnc2c1
| [C][=C][C][=C][N][=C][Branch2][Ring1][C][N][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | 3.5508 | 0.54012 | 2.159337 |
165 | Cc1c([C@H](C)[NH2+]Cc2cccn2C)cnn1C
| [C][C][=C][Branch1][#C][C@H1][Branch1][C][C][NH2+1][C][C][=C][C][=C][N][Ring1][Branch1][C][C][=N][N][Ring1][#C][C] | 0.89162 | 0.849548 | 4.051689 |
166 | CC(=O)N[C@@H](C(=O)NC1COC1)C(C)C
| [C][C][=Branch1][C][=O][N][C@@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][Ring1][Ring2][C][Branch1][C][C][C] | -0.3379 | 0.696737 | 2.656179 |
167 | O=C(Nc1ccccc1F)c1cc2ccccc2c2cccnc12
| [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=C][Ring1][=Branch1] | 4.7794 | 0.516953 | 1.852204 |
168 | Cc1ccccc1N1C(=O)/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C([O-])=NC1=S
| [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][Branch2][=C][/C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][Branch1][C][O-1][=N][C][Ring2][Ring1][#Branch1][=S] | 3.16782 | 0.269289 | 3.001122 |
169 | COCCN1C[C@H](C(=O)N(Cc2cccc(Cl)c2)C(C)C)CC1=O
| [C][O][C][C][N][C][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring1][=O] | 2.5719 | 0.755728 | 2.718156 |
170 | COc1ccc(NC(=O)N2CCN(C(=O)Cc3csc4ccccc34)CC2)cc1OC
| [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O][O][C] | 3.8373 | 0.635303 | 2.185109 |
171 | C#CCN(C[C@H]1CCCO1)C(=O)N[C@@H](C)c1cccc([N+](=O)[O-])c1
| [C][#C][C][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2] | 2.4796 | 0.492477 | 3.27884 |
172 | Cc1cccc(C2=CCN(C(=O)Nc3ccc(C(N)=O)c(Cl)c3)CC2)c1
| [C][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][=C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2] | 4.06852 | 0.823709 | 2.234676 |
173 | COCCCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(C)cc4)cs3)cc2C1=O
| [C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][S][Ring1][N][C][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2][=O] | 4.00332 | 0.43175 | 2.177297 |
174 | O=S(=O)(Nc1ccc(N2CCCS2(=O)=O)cc1)c1ccc(F)c(Cl)c1
| [O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | 2.8198 | 0.843147 | 2.279643 |
175 | O=C1/C(=C/c2ccccc2)Oc2c1ccc1c2CN(Cc2cccs2)CO1
| [O][=C][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][N][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][O][Ring1][N] | 4.7164 | 0.593809 | 2.634352 |
176 | CC[C@@H](C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N=c1[nH]c2ccccc2[nH]1
| [C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | 2.9071 | 0.640847 | 3.324258 |
177 | Cc1c(F)cc(N)cc1S(=O)(=O)N[C@@H](C)C1CC1
| [C][C][=C][Branch1][C][F][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1] | 1.79312 | 0.82665 | 2.871894 |
178 | Cc1ccc(Cn2ncc3c(N)ncnc32)cc1
| [C][C][=C][C][=C][Branch2][Ring1][C][C][N][N][=C][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring1][P] | 1.76522 | 0.744928 | 2.065723 |
179 | CCOC(=O)C(C)(C)c1nc(-c2ccccc2)no1
| [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | 2.5773 | 0.788487 | 2.266455 |
180 | CCOC(=O)c1sc(/C=C/c2nc3c(s2)CCC3)nc1C
| [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][P][/C][=C][/C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][=N][C][=Ring1][#C][C] | 3.74382 | 0.781982 | 2.867686 |
181 | C[C@@H]1CC[C@@H]([NH2+]C2CCC(NS(C)(=O)=O)CC2)c2ccccc21
| [C][C@@H1][C][C][C@@H1][Branch2][Ring1][Branch1][NH2+1][C][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | 2.0488 | 0.887207 | 4.147964 |
182 | CN(C)S(=O)(=O)c1ccc(C(=O)N(C(=O)N2CCCCC2)c2ccccc2)cc1
| [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | 3.1896 | 0.757064 | 2.200138 |
183 | CC[NH2+][C@@H](CC)c1ccccc1OCc1cccc(F)c1
| [C][C][NH2+1][C@@H1][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | 3.4391 | 0.812183 | 3.224234 |
184 | C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(F)cc1
| [C][=C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C@H1][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | 3.2035 | 0.60194 | 3.307342 |
185 | CCC[NH2+][C@]1(C(=O)OCC)CC[C@H](n2cc(Cl)c(C)n2)C1
| [C][C][C][NH2+1][C@][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][C@H1][Branch1][=C][N][C][=C][Branch1][C][Cl][C][Branch1][C][C][=N][Ring1][#Branch1][C][Ring1][P] | 1.84522 | 0.820542 | 4.590597 |
186 | Cc1cc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)ccc1Br
| [C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][#Branch2][=N][Ring1][=C][=C][C][=C][Ring2][Ring1][=Branch2][Br] | 4.31822 | 0.457175 | 2.334316 |
187 | CCOC(=O)c1sc(NC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1C
| [C][C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][C][=C][C][=Ring2][Ring1][#Branch2][C] | 4.49304 | 0.435476 | 2.29238 |
188 | CC#CCC(=O)C1([NH+](CC)CC)CCCC1
| [C][C][#C][C][C][=Branch1][C][=O][C][Branch1][Branch2][NH1+1][Branch1][Ring1][C][C][C][C][C][C][C][C][Ring1][#Branch2] | 1.2064 | 0.702172 | 4.452669 |
189 | O=C(NCCCc1ccccc1)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1
| [O][=C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][C][Ring2][Ring1][Ring2] | 3.0271 | 0.67522 | 2.500728 |
190 | O=Cc1ccc(OCc2ccn(-c3cccc(F)c3)n2)cc1
| [O][=C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=Ring1][N][C][=C][Ring2][Ring1][Ring2] | 3.4029 | 0.664211 | 2.124799 |
191 | Clc1ccccc1Cn1ccnc1
| [Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][N][=C][Ring1][Branch1] | 2.5848 | 0.713619 | 1.867971 |
192 | Cc1[nH]c(=O)c(C(=O)N2CCN(c3ccccc3)C(=O)C2)c(C)c1C
| [C][C][NH1][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][=N][=C][Branch1][C][C][C][=Ring2][Ring1][#Branch1][C] | 1.78916 | 0.912921 | 2.344222 |
193 | C[C@@H](NC(=O)NC[C@H]1CCCN(c2ncccn2)C1)C1CCOCC1
| [C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][C][C][O][C][C][Ring1][=Branch1] | 1.8073 | 0.855044 | 3.207719 |
194 | O=C(NCCS(=O)(=O)c1ccccc1)N1CCC[C@@H]2CCC[C@@H]21
| [O][=C][Branch2][Ring1][Ring1][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][=Branch2] | 2.4344 | 0.918003 | 2.898427 |
195 | Cc1ccc(-c2cc(NC(=O)C(C)C)c(=O)n(CC(=O)Nc3cccc(C)c3)n2)cc1
| [C][C][=C][C][=C][Branch2][Ring2][=N][C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C] | 3.76034 | 0.618719 | 2.151517 |
196 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])CC2)cc1C
| [C][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch2][C] | 0.69264 | 0.744374 | 3.221303 |
197 | CCc1ccc(-c2nc(C(=O)N3CCO[C@H](CC)C3)cs2)cc1
| [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][Ring1][C][C][C][Ring1][Branch2][=C][S][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | 3.6235 | 0.83751 | 2.64273 |
198 | Cc1cc(C)cc(OCC(C)(C)C[NH2+]C2CC2)c1
| [C][C][=C][C][Branch1][C][C][=C][C][Branch1][P][O][C][C][Branch1][C][C][Branch1][C][C][C][NH2+1][C][C][C][Ring1][Ring1][=C][Ring1][P] | 2.43424 | 0.821704 | 3.364391 |
199 | CCOC(=O)[C@H](F)[C@@]1(O)CCC[NH+](C(C)C)CC1
| [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][F][C@@][Branch1][C][O][C][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][O] | 0.0959 | 0.725413 | 5.186099 |