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
|
|---|---|---|---|---|---|
249,200 | COc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)cc1
| [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][O][N][=C][Branch1][C][C][C][Ring1][P][=Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2] | 4.59822 | 0.5376 | 2.04747 |
249,201 | Cc1ccc(N)cc1N1C[C@H]2CCCC[NH+]2C[C@@H]1C
| [C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][C][C@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C@@H1][Ring1][#Branch2][C] | 1.22312 | 0.753587 | 4.715055 |
249,202 | CNC(=O)c1cccc(C[NH2+][C@@H]2CCSc3c(Cl)cccc32)c1
| [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][NH2+1][C@@H1][C][C][S][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][Ring1] | 3.0001 | 0.883433 | 3.70962 |
249,203 | C[C@H](NC(=O)NCCC(=O)N(C)C)c1ccc(C(C)(C)C)cc1
| [C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | 2.8226 | 0.870567 | 2.486105 |
249,204 | CC(=O)N(/C=C/c1sc2ccccc2[n+]1C)c1ccccc1
| [C][C][=Branch1][C][=O][N][Branch1][P][/C][=C][/C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.7496 | 0.65651 | 2.76955 |
249,205 | CNc1ccc(C(F)(F)F)cc1C(=O)NCCS(N)(=O)=O
| [C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][S][Branch1][C][N][=Branch1][C][=O][=O] | 0.7654 | 0.756304 | 2.282306 |
249,206 | CCOc1ccc2nc(NC(=O)C[NH+]3CCC(c4nnc(SC)n4C)CC3)sc2c1
| [C][C][O][C][=C][C][=C][N][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][Branch1][=N][C][=N][N][=C][Branch1][Ring1][S][C][N][Ring1][#Branch1][C][C][C][Ring1][=C][S][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O] | 1.9464 | 0.541687 | 3.521519 |
249,207 | C[NH+](Cc1nc2cc(Cl)ccc2[nH]1)Cc1nc(C(c2ccccc2)c2ccccc2)no1
| [C][NH1+1][Branch2][Ring1][C][C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][=N][C][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][C] | 3.9944 | 0.383837 | 3.588201 |
249,208 | O=C(CCc1ccc2c(c1)OCO2)Nc1nc2ccc(Br)cc2s1
| [O][=C][Branch2][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | 4.3588 | 0.671481 | 2.133065 |
249,209 | Cc1ncc([C@@H](C)[NH2+]Cc2ccccc2C)s1
| [C][C][=N][C][=C][Branch1][S][C@@H1][Branch1][C][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Ring1][S] | 2.58454 | 0.881674 | 3.761854 |
249,210 | C[C@@H]1C[NH+](Cc2ccc(O)c(Cl)c2)Cc2ccccc2O1
| [C][C@@H1][C][NH1+1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring2] | 2.4116 | 0.893401 | 4.080962 |
249,211 | CCCC(=O)Nc1ccc(C(=O)[C@@H](C)Sc2ccccn2)cc1
| [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P] | 4.1837 | 0.587603 | 2.424718 |
249,212 | COc1cccc(C2=C[C@@H](C(=O)NC3CCCCCC3)N=N2)c1
| [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=C][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][N][=N][Ring1][#C][=C][Ring2][Ring1][Branch1] | 3.7095 | 0.837148 | 3.139203 |
249,213 | CC(=O)NCCCN(C)C(=O)C[C@H](O)c1cc(Cl)cc(Cl)c1
| [C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | 2.4015 | 0.744684 | 2.818455 |
249,214 | CCN[C@@]1(C(N)=O)CCC[C@@H]([NH+](CC)C2CC2)C1
| [C][C][N][C@@][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C@@H1][Branch1][O][NH1+1][Branch1][Ring1][C][C][C][C][C][Ring1][Ring1][C][Ring1][#C] | -0.1702 | 0.636094 | 5.029409 |
249,215 | [NH3+][C@H](Cc1ccc(Br)s1)[C@H]1CN2CCC[C@@H]2CO1
| [NH3+1][C@H1][Branch1][N][C][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C@H1][C][N][C][C][C][C@@H1][Ring1][Branch1][C][O][Ring1][=Branch2] | 1.5268 | 0.920478 | 4.347135 |
249,216 | Cc1ccc(C)c(CC(=O)N(CC(=O)[O-])CC(F)(F)F)c1
| [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Ring2] | 0.98674 | 0.826238 | 2.767641 |
249,217 | COCCc1noc(-c2ccc(N[C@@H]3CCCc4ccccc43)nc2)n1
| [C][O][C][C][C][=N][O][C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][N][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][=C][Ring1][P][=N][Ring2][Ring1][=Branch1] | 3.81 | 0.706344 | 2.886705 |
249,218 | CC(C)(C)S(=O)(=O)Cc1cccc(NC(=O)CC2CCCCC2)c1
| [C][C][Branch1][C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][S] | 4.3088 | 0.82404 | 2.187444 |
249,219 | O=C(N[C@H]1CCSc2ccccc21)[C@H]1CCN(c2cccc(Br)c2)C1=O
| [O][=C][Branch1][S][N][C@H1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C@H1][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][N][=O] | 4.1553 | 0.714492 | 3.191642 |
249,220 | Cc1nc(S[C@@H](C)C(=O)NC2CC2)nc(C)c1C
| [C][C][=N][C][Branch1][S][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=N][C][Branch1][C][C][=C][Ring1][S][C] | 2.16106 | 0.67158 | 2.701516 |
249,221 | CCN(CC)C(=O)Nc1ccc(N2CCCC2=O)c(OC)c1
| [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Branch1][Ring1][O][C][=C][Ring1][=C] | 2.6957 | 0.905533 | 2.109189 |
249,222 | Cc1cc(CN2CCN(S(=O)(=O)N(C)CCC#N)CC2)no1
| [C][C][=C][C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][C][C][Ring1][#C][=N][O][Ring2][Ring1][Branch1] | 0.1909 | 0.758912 | 2.587209 |
249,223 | Cn1ccc(NC(=O)CN2CCO[C@@H](Cc3cccc4ccccc34)C2)n1
| [C][N][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][C][C][O][C@@H1][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][P][=N][Ring2][Ring1][#Branch2] | 2.4553 | 0.755171 | 2.768687 |
249,224 | CCn1c(SCC(N)=O)nnc1-c1cccc(C)c1
| [C][C][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][N][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | 1.85082 | 0.851333 | 2.026214 |
249,225 | C[NH2+]CCCN1C(=O)C(=O)c2cc(Cl)c(F)cc21
| [C][NH2+1][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring1][=N] | 0.5917 | 0.655927 | 3.304214 |
249,226 | Cc1ccc(C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)cc1
| [C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2] | 4.65492 | 0.603801 | 2.511135 |
249,227 | Cc1nn(Cc2noc(C(=O)NC[C@H](O)c3ccccc3)n2)c(C)c1Br
| [C][C][=N][N][Branch2][Ring1][=C][C][C][=N][O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][P][C][Branch1][C][C][=C][Ring2][Ring1][Branch2][Br] | 2.15714 | 0.635454 | 2.930699 |
249,228 | Cc1cc(C(=O)CSc2nnc(C(C)(C)C)n2N)ccc1Br
| [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][N][=C][C][=C][Ring2][Ring1][Ring2][Br] | 3.33532 | 0.489006 | 2.427811 |
249,229 | Cc1nc2c(s1)[C@H](N(C)C(=O)NCCCCn1cc[nH+]c1C)CCC2
| [C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C@H1][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][C][C][Ring2][Ring1][=Branch1] | 2.87474 | 0.797013 | 4.204212 |
249,230 | COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc4ccccc4n32)c(OC)c1
| [C][O][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][C][=C][Branch1][Branch2][C][C][C][C][Ring1][=Branch1][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][Ring2][Ring1][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2] | 4.0755 | 0.719715 | 2.938367 |
249,231 | Cc1nnc2n1C[C@H](C(=O)Nc1ccc(Cl)cc1NC(=O)c1ccco1)CC2
| [C][C][=N][N][=C][N][Ring1][Branch1][C][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring2][Ring1][Branch2] | 3.28632 | 0.688506 | 2.943292 |
249,232 | CCc1nc(CN2CC[NH+](C[C@H]3CCC[C@H](C)C3)CC2)no1
| [C][C][C][=N][C][Branch2][Ring1][Branch2][C][N][C][C][NH1+1][Branch1][=N][C][C@H1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring1][=C][=N][O][Ring2][Ring1][Ring2] | 1.1588 | 0.897791 | 4.428123 |
249,233 | O=S(=O)(NC1CCCCC1)c1ccc(Cl)c(S(=O)(=O)NC2CCCCC2)c1
| [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][P] | 3.562 | 0.69812 | 2.22816 |
249,234 | COC(=O)C(C)(C)C[NH+](C)C[C@H]1CCCO1
| [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][NH1+1][Branch1][C][C][C][C@H1][C][C][C][O][Ring1][Branch1] | -0.1207 | 0.690281 | 4.435485 |
249,235 | Cc1ccc(CCNC(=O)NCCc2csc(N3CCCC3)n2)c(C)c1
| [C][C][=C][C][=C][Branch2][Ring1][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2] | 3.44454 | 0.76619 | 2.287444 |
249,236 | O=C1CN(S(=O)(=O)c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)CCN1
| [O][=C][C][N][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring1][P][C][C][N][Ring2][Ring1][#Branch2] | 1.3376 | 0.82575 | 2.234163 |
249,237 | COC(=O)[C@@H]1CCCN1S(=O)(=O)c1c(C)noc1C
| [C][O][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | 0.61754 | 0.771307 | 2.747091 |
249,238 | CCc1ccccc1NC(=O)C(=O)NC[C@H](C)C[C@@H](C)O
| [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][O] | 1.7107 | 0.703932 | 2.875489 |
249,239 | Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2ccco2)c1
| [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][P][O][C][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | 3.24052 | 0.647248 | 2.20766 |
249,240 | Cc1ccc2c(c1)C(=O)N(CCC(=O)NCC(C1CC1)C1CC1)C2=O
| [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Ring2][=O] | 2.53352 | 0.774513 | 2.356274 |
249,241 | CC[C@H](NC(=O)[C@H]1CN(C)CCO1)c1ccc(Br)cc1
| [C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | 2.347 | 0.91509 | 3.037615 |
249,242 | CN(C)c1ccc(NC(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)cn1
| [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=N][Ring2][Ring1][=Branch1] | 0.7895 | 0.7439 | 2.23204 |
249,243 | Cc1ccc2nccc(C(=O)N3CCC[C@H](C(=O)c4cccc5ccccc45)C3)c2c1
| [C][C][=C][C][=C][N][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C] | 5.43152 | 0.411688 | 2.614504 |
249,244 | CNC(=O)c1ccc(Cl)c(NCC(=O)OC)c1
| [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N] | 1.2845 | 0.805974 | 1.896991 |
249,245 | C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)C1
| [C][C@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C][C][Ring2][Ring1][Branch2] | 3.667 | 0.858957 | 2.770739 |
249,246 | Cc1nc(C(F)(F)F)ccc1C(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
| [C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | 2.54712 | 0.709825 | 2.304982 |
249,247 | C[C@H](NC(=O)NCc1cccnc1)c1cccc(OCc2ccccn2)c1
| [C][C@H1][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=C] | 3.616 | 0.655859 | 2.494087 |
249,248 | Cc1ccc(-c2nc(CSc3ncn[nH]3)co2)c(C)c1
| [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][C][Branch1][#Branch2][C][S][C][=N][C][=N][NH1][Ring1][Branch1][=C][O][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | 3.36884 | 0.730487 | 2.54689 |
249,249 | C[C@@H]1Cc2cc(-c3cc(CNC(=O)[C@H]4CC(=O)N(c5ccc(Cl)cc5)C4)no3)ccc2O1
| [C][C@@H1][C][C][=C][C][Branch2][Ring2][=Branch2][C][=C][C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N][=N][O][Ring2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][N][O][Ring2][Ring1][#C] | 3.9877 | 0.611502 | 3.188066 |
249,250 | Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CN1C(=O)CCOc2ccccc21
| [C][C][=N][N][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] | 1.63364 | 0.677961 | 3.191215 |
249,251 | COc1ccc(C(=O)Nc2nc(Cc3nc(-c4cccs4)no3)cs2)cc1OC
| [C][O][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][=C][S][Ring1][S][C][=C][Ring2][Ring1][=Branch2][O][C] | 4.1149 | 0.454786 | 2.342796 |
249,252 | Cc1cccc2c(=O)n(CCC(=O)N(C)CCc3cccs3)cnc12
| [C][C][=C][C][=C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=N][C][Ring2][Ring1][Branch2][=Ring2][Ring1][Ring2] | 2.85762 | 0.678079 | 2.353618 |
249,253 | COc1ccc(Cc2noc(-c3ccc(CNS(C)(=O)=O)o3)n2)cc1
| [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C][=N][O][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][O][Ring1][O][=N][Ring1][S][C][=C][Ring2][Ring1][#Branch1] | 1.9782 | 0.687273 | 2.368999 |
249,254 | Cc1ccc(OCC(=O)N/N=C2\C(=O)N(CCCC#N)c3ccccc32)cc1
| [C][C][=C][C][=C][Branch2][Ring1][S][O][C][C][=Branch1][C][=O][N][/N][=C][\C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][=C][Ring2][Ring1][O] | 2.5447 | 0.592276 | 2.300287 |
249,255 | CCc1ccccc1NC(=S)N1CCC([NH+](C)C[C@H]2CCCO2)CC1
| [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=S][N][C][C][C][Branch1][=N][NH1+1][Branch1][C][C][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][=C] | 2.1039 | 0.788395 | 3.952485 |
249,256 | COCC[NH+]1CCC(CNC(=O)C(=O)Nc2ccc(F)cc2F)CC1
| [C][O][C][C][NH1+1][C][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][Branch1] | -0.0392 | 0.645196 | 3.394332 |
249,257 | O=C(Nc1ccc(F)c(F)c1)c1cccc(NC(=O)c2cccn3cncc23)c1
| [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][N][C][=N][C][=C][Ring1][=Branch2][Ring1][Branch1][=C][Ring2][Ring1][C] | 4.1171 | 0.527911 | 2.280046 |
249,258 | C[C@@H]1CN(C(=O)c2cc3cc(Cl)ccc3o2)C[C@@H](c2ccccc2)O1
| [C][C@@H1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Branch2] | 4.6884 | 0.639781 | 2.95976 |
249,259 | O=C(Cc1cccs1)N1CCC[C@H](C(=O)N2CCOCC2)C1
| [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][C@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C] | 1.388 | 0.853799 | 2.612491 |
249,260 | COc1ccc(F)cc1NC(=O)NC[C@H]1CCO[C@H]1c1ccccc1
| [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C@H1][C][C][O][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.7336 | 0.843839 | 2.893475 |
249,261 | O=C(c1cc(Cl)ccc1F)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1
| [O][=C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][C][C][Ring2][Ring1][C] | 3.6389 | 0.539914 | 2.077329 |
249,262 | C#CCOc1ccc(NC(=O)c2ccc(-c3nc(C)n[nH]3)cc2)cc1
| [C][#C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=N][C][Branch1][C][C][=N][NH1][Ring1][=Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | 3.04442 | 0.695902 | 2.353467 |
249,263 | O=C(c1coc(COc2ccc(F)cc2Cl)n1)N1CC([NH+]2CCCCC2)C1
| [O][=C][Branch2][Ring1][Branch2][C][=C][O][C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][=N][Ring1][#C][N][C][C][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2] | 1.9393 | 0.846417 | 3.507644 |
249,264 | CCc1ccc([C@H](C)[NH+]2[C@@H](C(=O)[O-])C[C@H]3CCCC[C@H]32)s1
| [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C@H1][Branch1][C][C][NH1+1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][N][S][Ring2][Ring1][Ring1] | 1.3374 | 0.92219 | 5.193912 |
249,265 | CCC1CC[NH+](C[C@@H](CS)C(C)(C)C)CC1
| [C][C][C][C][C][NH1+1][Branch1][#C][C][C@@H1][Branch1][Ring1][C][S][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C] | 2.2834 | 0.700866 | 4.886769 |
249,266 | COc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccs4)[C@@H]3C2=O)c1
| [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C@H1][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C@@H1][Ring1][S][C][Ring2][Ring1][Ring2][=O][=C][Ring2][Ring1][O] | 3.8078 | 0.598109 | 3.282418 |
249,267 | CCc1nnc(SCCOc2ccc(F)cc2Cl)n1N
| [C][C][C][=N][N][=C][Branch1][P][S][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][N][Ring1][P][N] | 2.5179 | 0.503031 | 2.304385 |
249,268 | O[C@H](Cc1nccs1)C1CCCCC1
| [O][C@H1][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1] | 2.6268 | 0.830757 | 2.937703 |
249,269 | COCc1cc(C)nc2sc3c(c12)N[C@H](C)N(Cc1ccco1)C3=O
| [C][O][C][C][=C][C][Branch1][C][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][#Branch2][=Ring1][Branch1][N][C@H1][Branch1][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=C][=O] | 3.75802 | 0.747436 | 3.481751 |
249,270 | Cc1nn(CC(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2)c(C)c1[N+](=O)[O-]
| [C][C][=N][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1] | 2.19174 | 0.655867 | 3.143811 |
249,271 | COc1ccc(C(=O)C2CCN(c3cc(CSC)ccn3)CC2)cc1
| [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=C][C][Branch1][Ring2][C][S][C][=C][C][=N][Ring1][=Branch2][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | 4.0525 | 0.703888 | 2.157874 |
249,272 | CSc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)CN2C(=O)c4ccccc4C2=O)CC3)cc1
| [C][S][C][=C][C][=C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C] | 3.2719 | 0.534269 | 3.349013 |
249,273 | COC(=O)Cc1ccc(C[NH+]2CC(C)(C)C2(C)C)s1
| [C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][C][C][NH1+1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C][S][Ring1][=C] | 1.6669 | 0.858706 | 4.226311 |
249,274 | Cc1ccc(C)c(NC(=O)C(=O)N[C@@H]2CCCc3cc(OC(F)F)ccc32)c1
| [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Ring1][=C][=C][Ring2][Ring1][O] | 4.03714 | 0.749125 | 2.740417 |
249,275 | CSCC(=O)N(CC1CC[NH2+]CC1)C1CC1
| [C][S][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | 0.3138 | 0.772004 | 3.901915 |
249,276 | Cc1ccc(CNc2ncc(Cl)cn2)cn1
| [C][C][=C][C][=C][Branch1][=C][C][N][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=N][Ring1][#C] | 2.44552 | 0.886154 | 2.167089 |
249,277 | C[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)[nH]c1=O
| [C][C@@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][N][=O] | 2.0569 | 0.757775 | 2.701533 |
249,278 | CC[C@@H]([C@H](O)c1ccccc1)N1CC[NH+]2CCC[C@@H]2C1
| [C][C][C@@H1][Branch1][=N][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch2] | 0.8615 | 0.866278 | 4.785037 |
249,279 | COc1ccc(NC(=O)c2cc(S(=O)(=O)NC3CC3)c(Cl)cc2Cl)c(OC)c1
| [C][O][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Branch1][C][Cl][C][=C][Ring1][=C][Cl][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2] | 3.7036 | 0.659196 | 2.132664 |
249,280 | COc1ccc(OC)c(CN2CCN(C(=O)N[C@H]3CCC[C@@H]3C)CC2)c1
| [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch2][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][C][C][Ring1][#C][=C][Ring2][Ring1][Branch2] | 2.7196 | 0.871938 | 2.785173 |
249,281 | CCNC(=O)CNC(=O)C[C@H](C)c1cccc(OC)c1
| [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | 1.4411 | 0.80087 | 2.377403 |
249,282 | Cn1cc(CN2C[C@H](OCc3cccnc3)C[NH+](Cc3ccc4c(c3)CCO4)CC2=O)cn1
| [C][N][C][=C][Branch2][Ring2][O][C][N][C][C@H1][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][NH1+1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch2][=O][C][=N][Ring2][Ring1][S] | 0.7627 | 0.587606 | 4.196699 |
249,283 | CC(C)CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])cc1
| [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C] | 2.166 | 0.827969 | 3.054894 |
249,284 | CC1=N[C@@H]2C=CC(C(=O)N3CCC([C@@H](Cc4ccc(F)cc4F)N(C)C(=O)C4CC4)CC3)=CC2=C1C
| [C][C][=N][C@@H1][C][=C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=C][C@@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][#Branch1][=C][C][Ring2][Ring1][#C][=C][Ring2][Ring2][C][C] | 4.6387 | 0.554271 | 4.109596 |
249,285 | CC(C)[C@@H](CO)NC(=O)NC[C@H](C(C)C)N1CCOCC1
| [C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1] | 0.6593 | 0.657325 | 3.192807 |
249,286 | CC(C)c1nnnn1CC(=O)Nc1cccc(-c2[nH+]ccn2C)c1
| [C][C][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][=NH1+1][C][=C][N][Ring1][Branch1][C][=C][Ring1][N] | 1.2548 | 0.772685 | 3.294509 |
249,287 | COc1ccc([C@](C)(O)COC(C)C)cc1
| [C][O][C][=C][C][=C][Branch1][#C][C@][Branch1][C][C][Branch1][C][O][C][O][C][Branch1][C][C][C][C][=C][Ring1][=C] | 2.3277 | 0.834966 | 2.565455 |
249,288 | C[C@H]1CCC[C@@H](C)C1NC(=O)N[C@H](CO)Cc1ccccc1
| [C][C@H1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.7139 | 0.779375 | 3.323793 |
249,289 | CCc1cc(Cn2nc(C)c(I)c2C)n(C)n1
| [C][C][C][C][=C][Branch1][S][C][N][N][=C][Branch1][C][C][C][Branch1][C][I][=C][Ring1][#Branch1][C][N][Branch1][C][C][N][=Ring1][#C] | 2.44874 | 0.801901 | 2.775367 |
249,290 | O=c1[nH]c(CN2CCC[C@H](c3nc4ccccc4s3)C2)nc2ccc(Cl)cc12
| [O][=C][NH1][C][Branch2][Ring1][=Branch2][C][N][C][C][C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][#C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][O][Ring1][#Branch1] | 4.5658 | 0.513531 | 2.83514 |
249,291 | Cc1cccc(CS(=O)(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3F)C2)c1
| [C][C][=C][C][=C][C][Branch2][Ring1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][C][Ring1][#C][=C][Ring2][Ring1][#Branch2] | 3.0942 | 0.844994 | 2.779116 |
249,292 | CCOc1ccc([C@@H]2Oc3nc(SC)nnc3-c3cc(Cl)ccc3N2C(=O)CC)cc1
| [C][C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C@@H1][O][C][=N][C][Branch1][Ring1][S][C][=N][N][=C][Ring1][Branch2][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][=Branch1][C][=O][C][C][C][=C][Ring2][Ring1][N] | 5.1468 | 0.472138 | 3.139558 |
249,293 | C[C@H](CC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1)c1ccc(C(F)(F)F)cc1
| [C][C@H1][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | 2.5303 | 0.752964 | 3.137651 |
249,294 | C[C@@H](NC(=O)OC(C)(C)C)C(=O)[C@@H](C#N)c1ncc(C(F)(F)F)cc1Cl
| [C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][#N][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | 3.84328 | 0.814811 | 3.54487 |
249,295 | CCCN(CC(=O)NC)[C@H]1CCC[NH+](Cc2ccccc2)C1
| [C][C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] | 0.6919 | 0.791333 | 4.082021 |
249,296 | C[C@@H](C(N)=O)n1c(CCCl)nc2cc(Br)cnc21
| [C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][Branch1][Ring2][C][C][Cl][=N][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][Ring1][=N] | 2.0214 | 0.875367 | 3.260202 |
249,297 | Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccccc3)CC2)cc1
| [C][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch2] | 3.05432 | 0.784397 | 1.894974 |
249,298 | COc1ccc(O)c([C@@H](C)NC(=O)c2cc3cccc(Cl)c3o2)c1
| [C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][#Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | 4.2914 | 0.709087 | 2.631615 |
249,299 | COc1ccc([C@H]([NH2+]C[C@@H]2CCS(=O)(=O)C2)C(C)C)cc1
| [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@H1][Branch1][S][NH2+1][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | 1.3904 | 0.8725 | 3.923355 |