smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCC[N@H+](C)CC[NH2+]Cc1c(O)ccc2ccccc21 ZINC000061375470 523605237 /nfs/dbraw/zinc/60/52/37/523605237.db2.gz PSKSGMVGQNBLNH-UHFFFAOYSA-N 2 2 288.391 2.213 10 10 CECELP COCC[N@@H+](C)CC[NH2+]Cc1c(O)ccc2ccccc21 ZINC000061375470 523605245 /nfs/dbraw/zinc/60/52/45/523605245.db2.gz PSKSGMVGQNBLNH-UHFFFAOYSA-N 2 2 288.391 2.213 10 10 CECELP Oc1c(F)cccc1C[NH2+]C[C@H]1CC[N@@H+](C2CC2)C1 ZINC000158721413 395052798 /nfs/dbraw/zinc/05/27/98/395052798.db2.gz OEIGUFNUIBGMIU-LLVKDONJSA-N 2 2 264.344 2.105 10 10 CECELP Oc1c(F)cccc1C[NH2+]C[C@H]1CC[N@H+](C2CC2)C1 ZINC000158721413 395052801 /nfs/dbraw/zinc/05/28/01/395052801.db2.gz OEIGUFNUIBGMIU-LLVKDONJSA-N 2 2 264.344 2.105 10 10 CECELP [NH3+]CC[C@@H]([NH3+])c1cc(Br)cc(Cl)c1O ZINC000306585273 344715350 /nfs/dbraw/zinc/71/53/50/344715350.db2.gz QSLHCUCWOSDZHT-MRVPVSSYSA-N 2 2 279.565 2.157 10 10 CECELP [NH3+]CC[C@@H]([NH3+])c1cc(Cl)cc(Br)c1O ZINC000306897355 344718357 /nfs/dbraw/zinc/71/83/57/344718357.db2.gz SUNKOUNXLWNEQT-MRVPVSSYSA-N 2 2 279.565 2.157 10 10 CECELP [NH3+]CC[C@H]([NH3+])c1cc(Br)cc(Cl)c1O ZINC000306660676 394517196 /nfs/dbraw/zinc/51/71/96/394517196.db2.gz QSLHCUCWOSDZHT-QMMMGPOBSA-N 2 2 279.565 2.157 10 10 CECELP CCC[N@H+]([C@@H](C)c1ccc(O)cc1O)[C@@H]1CC[NH2+]C1 ZINC000071314534 176121130 /nfs/dbraw/zinc/12/11/30/176121130.db2.gz VHHPOCWGQFQNRX-NWDGAFQWSA-N 2 2 264.369 2.233 10 10 CECELP CCC[N@@H+]([C@@H](C)c1ccc(O)cc1O)[C@@H]1CC[NH2+]C1 ZINC000071314534 176121132 /nfs/dbraw/zinc/12/11/32/176121132.db2.gz VHHPOCWGQFQNRX-NWDGAFQWSA-N 2 2 264.369 2.233 10 10 CECELP CC(C)[NH+]1CCC([NH2+]Cc2cccc(F)c2O)CC1 ZINC000158680365 395051588 /nfs/dbraw/zinc/05/15/88/395051588.db2.gz HQDJVCWRTLHZBW-UHFFFAOYSA-N 2 2 266.360 2.494 10 10 CECELP CC[N@H+]([C@@H](C)c1cc(OC)ccc1O)[C@@H]1CC[NH2+]C1 ZINC000071311929 176118664 /nfs/dbraw/zinc/11/86/64/176118664.db2.gz YCDFKRIRQXBYGR-NWDGAFQWSA-N 2 2 264.369 2.146 10 10 CECELP CC[N@@H+]([C@@H](C)c1cc(OC)ccc1O)[C@@H]1CC[NH2+]C1 ZINC000071311929 176118666 /nfs/dbraw/zinc/11/86/66/176118666.db2.gz YCDFKRIRQXBYGR-NWDGAFQWSA-N 2 2 264.369 2.146 10 10 CECELP C[C@@H]([NH2+]C[C@@H](O)C[NH+]1CCCCC1)c1cc(F)ccc1O ZINC000185115751 262041884 /nfs/dbraw/zinc/04/18/84/262041884.db2.gz HVTUUKNLPGXASP-TZMCWYRMSA-N 2 2 296.386 2.029 10 10 CECELP C[N@@H+](Cc1cccc(F)c1O)C[C@@H]1CCC[NH+](C)C1 ZINC000272241935 373379858 /nfs/dbraw/zinc/37/98/58/373379858.db2.gz GSWZLIYPHCCNSJ-GFCCVEGCSA-N 2 2 266.360 2.305 10 10 CECELP C[N@H+](Cc1cccc(F)c1O)C[C@@H]1CCC[NH+](C)C1 ZINC000272241935 373379863 /nfs/dbraw/zinc/37/98/63/373379863.db2.gz GSWZLIYPHCCNSJ-GFCCVEGCSA-N 2 2 266.360 2.305 10 10 CECELP C[NH+](Cc1cccc(F)c1O)C[C@@H]1CCC[N@H+](C)C1 ZINC000272241935 373379866 /nfs/dbraw/zinc/37/98/66/373379866.db2.gz GSWZLIYPHCCNSJ-GFCCVEGCSA-N 2 2 266.360 2.305 10 10 CECELP C[NH+](Cc1cccc(F)c1O)C[C@@H]1CCC[N@@H+](C)C1 ZINC000272241935 373379873 /nfs/dbraw/zinc/37/98/73/373379873.db2.gz GSWZLIYPHCCNSJ-GFCCVEGCSA-N 2 2 266.360 2.305 10 10 CECELP CCCOc1cc(N(C)CCC[NH+](C)C)ccc1[NH3+] ZINC000111132250 186356477 /nfs/dbraw/zinc/35/64/77/186356477.db2.gz LQBWIHBHYUDTNC-UHFFFAOYSA-N 2 2 265.401 2.446 10 10 CECELP Oc1c(F)cccc1C[NH2+]CCC[NH+]1CCCCC1 ZINC000158676075 395051027 /nfs/dbraw/zinc/05/10/27/395051027.db2.gz MIYQNRSMUCYCGI-UHFFFAOYSA-N 2 2 266.360 2.497 10 10 CECELP Oc1ccc(Cl)cc1C[NH2+]CCc1c[nH]c[nH+]1 ZINC000083390817 178395903 /nfs/dbraw/zinc/39/59/03/178395903.db2.gz NSOAFPPYMRSDEU-UHFFFAOYSA-N 2 2 251.717 2.101 10 10 CECELP Oc1ccc(Cl)cc1C[NH2+]CCc1c[nH+]c[nH]1 ZINC000083390817 178395905 /nfs/dbraw/zinc/39/59/05/178395905.db2.gz NSOAFPPYMRSDEU-UHFFFAOYSA-N 2 2 251.717 2.101 10 10 CECELP C[C@@H]1CCC[N@@H+]([C@@H](C[NH3+])c2ccc(N(C)C)cc2)C1 ZINC000022168270 171366955 /nfs/dbraw/zinc/36/69/55/171366955.db2.gz UBCGOQMXNMGGSN-CJNGLKHVSA-N 2 2 261.413 2.484 10 10 CECELP C[C@@H]1CCC[N@H+]([C@@H](C[NH3+])c2ccc(N(C)C)cc2)C1 ZINC000022168270 171366956 /nfs/dbraw/zinc/36/69/56/171366956.db2.gz UBCGOQMXNMGGSN-CJNGLKHVSA-N 2 2 261.413 2.484 10 10 CECELP C[C@@H]1C[C@H]([NH2+]Cc2cccc(F)c2O)CC[N@@H+]1C ZINC000158824206 629234186 /nfs/dbraw/zinc/23/41/86/629234186.db2.gz FGVLUBRCPCCOCP-ZYHUDNBSSA-N 2 2 252.333 2.104 10 10 CECELP C[C@@H]1C[C@H]([NH2+]Cc2cccc(F)c2O)CC[N@H+]1C ZINC000158824206 629234191 /nfs/dbraw/zinc/23/41/91/629234191.db2.gz FGVLUBRCPCCOCP-ZYHUDNBSSA-N 2 2 252.333 2.104 10 10 CECELP C[N@@H+](Cc1c(O)cccc1Cl)C[C@H]1CC[NH+](C)C1 ZINC000156018944 261111491 /nfs/dbraw/zinc/11/14/91/261111491.db2.gz HPXWTZBKLGWPIQ-NSHDSACASA-N 2 2 268.788 2.429 10 10 CECELP C[N@H+](Cc1c(O)cccc1Cl)C[C@H]1CC[NH+](C)C1 ZINC000156018944 261111493 /nfs/dbraw/zinc/11/14/93/261111493.db2.gz HPXWTZBKLGWPIQ-NSHDSACASA-N 2 2 268.788 2.429 10 10 CECELP C[NH+](Cc1c(O)cccc1Cl)C[C@H]1CC[N@H+](C)C1 ZINC000156018944 261111494 /nfs/dbraw/zinc/11/14/94/261111494.db2.gz HPXWTZBKLGWPIQ-NSHDSACASA-N 2 2 268.788 2.429 10 10 CECELP C[NH+](Cc1c(O)cccc1Cl)C[C@H]1CC[N@@H+](C)C1 ZINC000156018944 261111496 /nfs/dbraw/zinc/11/14/96/261111496.db2.gz HPXWTZBKLGWPIQ-NSHDSACASA-N 2 2 268.788 2.429 10 10 CECELP COc1cc(Cl)cc(C[N@H+](C)C[C@@H]2CC[NH+](C)C2)c1O ZINC000229120803 370420325 /nfs/dbraw/zinc/42/03/25/370420325.db2.gz AZUFVDPWEUTTGD-LLVKDONJSA-N 2 2 298.814 2.438 10 10 CECELP COc1cc(Cl)cc(C[N@@H+](C)C[C@@H]2CC[NH+](C)C2)c1O ZINC000229120803 370420331 /nfs/dbraw/zinc/42/03/31/370420331.db2.gz AZUFVDPWEUTTGD-LLVKDONJSA-N 2 2 298.814 2.438 10 10 CECELP COc1cc(Cl)cc(C[NH+](C)C[C@@H]2CC[N@H+](C)C2)c1O ZINC000229120803 370420334 /nfs/dbraw/zinc/42/03/34/370420334.db2.gz AZUFVDPWEUTTGD-LLVKDONJSA-N 2 2 298.814 2.438 10 10 CECELP [NH3+]CC[C@H]([NH3+])c1c(O)c(Cl)ccc1Br ZINC000306894208 344718317 /nfs/dbraw/zinc/71/83/17/344718317.db2.gz KQHQSRWGWQECIT-ZETCQYMHSA-N 2 2 279.565 2.157 10 10 CECELP C[C@H]1CCC[N@@H+]([C@@H](C[NH3+])c2ccc(N(C)C)cc2)C1 ZINC000022168273 171366992 /nfs/dbraw/zinc/36/69/92/171366992.db2.gz UBCGOQMXNMGGSN-BBRMVZONSA-N 2 2 261.413 2.484 10 10 CECELP C[C@H]1CCC[N@H+]([C@@H](C[NH3+])c2ccc(N(C)C)cc2)C1 ZINC000022168273 171366993 /nfs/dbraw/zinc/36/69/93/171366993.db2.gz UBCGOQMXNMGGSN-BBRMVZONSA-N 2 2 261.413 2.484 10 10 CECELP C[C@H]1C[C@@H]([NH2+]Cc2cccc(F)c2O)CC[N@@H+]1C ZINC000158824600 629234223 /nfs/dbraw/zinc/23/42/23/629234223.db2.gz FGVLUBRCPCCOCP-JQWIXIFHSA-N 2 2 252.333 2.104 10 10 CECELP C[C@H]1C[C@@H]([NH2+]Cc2cccc(F)c2O)CC[N@H+]1C ZINC000158824600 629234224 /nfs/dbraw/zinc/23/42/24/629234224.db2.gz FGVLUBRCPCCOCP-JQWIXIFHSA-N 2 2 252.333 2.104 10 10 CECELP COc1cc(Cl)cc(C[N@H+](C)C[C@H]2CC[NH+](C)C2)c1O ZINC000229120814 370420571 /nfs/dbraw/zinc/42/05/71/370420571.db2.gz AZUFVDPWEUTTGD-NSHDSACASA-N 2 2 298.814 2.438 10 10 CECELP COc1cc(Cl)cc(C[N@@H+](C)C[C@H]2CC[NH+](C)C2)c1O ZINC000229120814 370420575 /nfs/dbraw/zinc/42/05/75/370420575.db2.gz AZUFVDPWEUTTGD-NSHDSACASA-N 2 2 298.814 2.438 10 10 CECELP COc1cc(Cl)cc(C[NH+](C)C[C@H]2CC[N@H+](C)C2)c1O ZINC000229120814 370420578 /nfs/dbraw/zinc/42/05/78/370420578.db2.gz AZUFVDPWEUTTGD-NSHDSACASA-N 2 2 298.814 2.438 10 10 CECELP Oc1c(F)cccc1C[NH2+]C[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000158721254 395052744 /nfs/dbraw/zinc/05/27/44/395052744.db2.gz OEIGUFNUIBGMIU-NSHDSACASA-N 2 2 264.344 2.105 10 10 CECELP Oc1c(F)cccc1C[NH2+]C[C@@H]1CC[N@H+](C2CC2)C1 ZINC000158721254 395052748 /nfs/dbraw/zinc/05/27/48/395052748.db2.gz OEIGUFNUIBGMIU-NSHDSACASA-N 2 2 264.344 2.105 10 10 CECELP CCCOc1cc(N(C)CC[NH+](C)C)ccc1[NH3+] ZINC000111131801 186356221 /nfs/dbraw/zinc/35/62/21/186356221.db2.gz GFZCWEZKTVDQFQ-UHFFFAOYSA-N 2 2 251.374 2.055 10 10 CECELP CC1CC[NH+]([C@H](C[NH3+])c2ccc(N(C)C)cc2)CC1 ZINC000038827588 174156162 /nfs/dbraw/zinc/15/61/62/174156162.db2.gz SVBHLBNYXOAYLS-MRXNPFEDSA-N 2 2 261.413 2.484 10 10 CECELP C[C@@H]([NH3+])c1ccc(N2CC[NH+](C)CC2)c(Br)c1 ZINC000061693968 525027537 /nfs/dbraw/zinc/02/75/37/525027537.db2.gz HAZQITZBCILPDS-SNVBAGLBSA-N 2 2 298.228 2.221 10 10 CECELP CC[N@@H+]1CCC[C@H]([NH2+]Cc2ccc(N(C)C)cc2)C1 ZINC000040501985 627955647 /nfs/dbraw/zinc/95/56/47/627955647.db2.gz MPRACJIBIYAQJY-HNNXBMFYSA-N 2 2 261.413 2.327 10 10 CECELP CC[N@H+]1CCC[C@H]([NH2+]Cc2ccc(N(C)C)cc2)C1 ZINC000040501985 627955648 /nfs/dbraw/zinc/95/56/48/627955648.db2.gz MPRACJIBIYAQJY-HNNXBMFYSA-N 2 2 261.413 2.327 10 10 CECELP CCOc1cccc(C[N@@H+]2CCCC[C@@H]2C[NH3+])c1O ZINC000044539589 639321613 /nfs/dbraw/zinc/32/16/13/639321613.db2.gz PXRZDWUPWOJOJU-CYBMUJFWSA-N 2 2 264.369 2.104 10 10 CECELP CCOc1cccc(C[N@H+]2CCCC[C@@H]2C[NH3+])c1O ZINC000044539589 639321616 /nfs/dbraw/zinc/32/16/16/639321616.db2.gz PXRZDWUPWOJOJU-CYBMUJFWSA-N 2 2 264.369 2.104 10 10 CECELP C[C@H]([NH2+]C[C@H](O)C[NH+]1CCCCC1)c1cc(F)ccc1O ZINC000185115697 262042055 /nfs/dbraw/zinc/04/20/55/262042055.db2.gz HVTUUKNLPGXASP-JSGCOSHPSA-N 2 2 296.386 2.029 10 10 CECELP C[C@H]1C[C@H]([NH2+]Cc2cccc(F)c2O)CC[N@@H+]1C ZINC000158824332 629234287 /nfs/dbraw/zinc/23/42/87/629234287.db2.gz FGVLUBRCPCCOCP-CMPLNLGQSA-N 2 2 252.333 2.104 10 10 CECELP C[C@H]1C[C@H]([NH2+]Cc2cccc(F)c2O)CC[N@H+]1C ZINC000158824332 629234289 /nfs/dbraw/zinc/23/42/89/629234289.db2.gz FGVLUBRCPCCOCP-CMPLNLGQSA-N 2 2 252.333 2.104 10 10 CECELP C[NH+](Cc1cccc(Cl)c1O)C[C@@H]1CC[N@H+](C)C1 ZINC000154657859 261093769 /nfs/dbraw/zinc/09/37/69/261093769.db2.gz ZEABLPGWKPTRPC-LLVKDONJSA-N 2 2 268.788 2.429 10 10 CECELP C[NH+](Cc1cccc(Cl)c1O)C[C@@H]1CC[N@@H+](C)C1 ZINC000154657859 261093770 /nfs/dbraw/zinc/09/37/70/261093770.db2.gz ZEABLPGWKPTRPC-LLVKDONJSA-N 2 2 268.788 2.429 10 10 CECELP C[N@H+](Cc1cccc(Cl)c1O)C[C@@H]1CC[NH+](C)C1 ZINC000154657859 261093767 /nfs/dbraw/zinc/09/37/67/261093767.db2.gz ZEABLPGWKPTRPC-LLVKDONJSA-N 2 2 268.788 2.429 10 10 CECELP C[N@@H+](Cc1cccc(Cl)c1O)C[C@@H]1CC[NH+](C)C1 ZINC000154657859 261093766 /nfs/dbraw/zinc/09/37/66/261093766.db2.gz ZEABLPGWKPTRPC-LLVKDONJSA-N 2 2 268.788 2.429 10 10 CECELP C[NH+](Cc1cccc(Cl)c1O)C[C@H]1CC[N@H+](C)C1 ZINC000154657758 261093985 /nfs/dbraw/zinc/09/39/85/261093985.db2.gz ZEABLPGWKPTRPC-NSHDSACASA-N 2 2 268.788 2.429 10 10 CECELP C[NH+](Cc1cccc(Cl)c1O)C[C@H]1CC[N@@H+](C)C1 ZINC000154657758 261093986 /nfs/dbraw/zinc/09/39/86/261093986.db2.gz ZEABLPGWKPTRPC-NSHDSACASA-N 2 2 268.788 2.429 10 10 CECELP C[N@@H+](Cc1cccc(Cl)c1O)C[C@H]1CC[NH+](C)C1 ZINC000154657758 261093983 /nfs/dbraw/zinc/09/39/83/261093983.db2.gz ZEABLPGWKPTRPC-NSHDSACASA-N 2 2 268.788 2.429 10 10 CECELP C[N@H+](Cc1cccc(Cl)c1O)C[C@H]1CC[NH+](C)C1 ZINC000154657758 261093984 /nfs/dbraw/zinc/09/39/84/261093984.db2.gz ZEABLPGWKPTRPC-NSHDSACASA-N 2 2 268.788 2.429 10 10 CECELP CC(C)[NH+]1CCC([NH2+]Cc2ccc(O)c(O)c2)CC1 ZINC000020189012 171054986 /nfs/dbraw/zinc/05/49/86/171054986.db2.gz SCHITULUYJQVNO-UHFFFAOYSA-N 2 2 264.369 2.060 10 10 CECELP [NH3+]CC[C@H]([NH3+])c1cc(Cl)cc(Br)c1O ZINC000306897356 344718371 /nfs/dbraw/zinc/71/83/71/344718371.db2.gz SUNKOUNXLWNEQT-QMMMGPOBSA-N 2 2 279.565 2.157 10 10 CECELP CN1CCCc2cc([C@H](C[NH3+])[NH+]3CCCC3)ccc21 ZINC000034936235 277087866 /nfs/dbraw/zinc/08/78/66/277087866.db2.gz KLUAUWBSSNPNSI-INIZCTEOSA-N 2 2 259.397 2.165 10 10 CECELP C[C@@H](c1ccc(F)cc1O)[N@@H+]1CCCC[C@@H]1C[NH3+] ZINC000062749278 526060170 /nfs/dbraw/zinc/06/01/70/526060170.db2.gz DYTJZFGOHNPQQV-CMPLNLGQSA-N 2 2 252.333 2.406 10 10 CECELP C[C@@H](c1ccc(F)cc1O)[N@H+]1CCCC[C@@H]1C[NH3+] ZINC000062749278 526060175 /nfs/dbraw/zinc/06/01/75/526060175.db2.gz DYTJZFGOHNPQQV-CMPLNLGQSA-N 2 2 252.333 2.406 10 10 CECELP [NH3+]CC[C@H]([NH3+])c1c(O)c(Br)ccc1Cl ZINC000306560492 344714484 /nfs/dbraw/zinc/71/44/84/344714484.db2.gz BDTFCMXMKIIMHC-ZETCQYMHSA-N 2 2 279.565 2.157 10 10 CECELP CC(C)[N@H+](C)CCC[NH2+]Cc1cccc(F)c1O ZINC000226583986 639554566 /nfs/dbraw/zinc/55/45/66/639554566.db2.gz AXGUXPDRMAGRLT-UHFFFAOYSA-N 2 2 254.349 2.351 10 10 CECELP CC(C)[N@@H+](C)CCC[NH2+]Cc1cccc(F)c1O ZINC000226583986 639554571 /nfs/dbraw/zinc/55/45/71/639554571.db2.gz AXGUXPDRMAGRLT-UHFFFAOYSA-N 2 2 254.349 2.351 10 10 CECELP C[C@H]([NH2+]C[C@@H](O)C[NH+]1CCCCC1)c1cc(F)ccc1O ZINC000185115733 262041937 /nfs/dbraw/zinc/04/19/37/262041937.db2.gz HVTUUKNLPGXASP-GXTWGEPZSA-N 2 2 296.386 2.029 10 10 CECELP [NH3+]CC[C@H]([NH3+])c1ccc(Cl)c(Br)c1O ZINC000306562435 344714579 /nfs/dbraw/zinc/71/45/79/344714579.db2.gz CLGIXXRTAPUZNQ-ZETCQYMHSA-N 2 2 279.565 2.157 10 10 CECELP C[C@@H]([NH2+]C[C@H](O)C[NH+]1CCCCC1)c1ccc(F)cc1O ZINC000185114929 262042145 /nfs/dbraw/zinc/04/21/45/262042145.db2.gz MRLUALLZLQWTKW-OCCSQVGLSA-N 2 2 296.386 2.029 10 10 CECELP NC(=[NH2+])NNc1c2ccccc2[nH+]c2ccccc21 ZINC000004738462 170008145 /nfs/dbraw/zinc/00/81/45/170008145.db2.gz JHPKVYXKCHTPLJ-UHFFFAOYSA-N 2 2 251.293 2.198 10 10 CECELP CC1CC[NH+]([C@@H](C[NH3+])c2ccc(N(C)C)cc2)CC1 ZINC000038827587 174156638 /nfs/dbraw/zinc/15/66/38/174156638.db2.gz SVBHLBNYXOAYLS-INIZCTEOSA-N 2 2 261.413 2.484 10 10 CECELP C[N@@H+](Cc1c(O)cccc1Cl)C[C@@H]1CC[NH+](C)C1 ZINC000156019059 261111236 /nfs/dbraw/zinc/11/12/36/261111236.db2.gz HPXWTZBKLGWPIQ-LLVKDONJSA-N 2 2 268.788 2.429 10 10 CECELP C[N@H+](Cc1c(O)cccc1Cl)C[C@@H]1CC[NH+](C)C1 ZINC000156019059 261111237 /nfs/dbraw/zinc/11/12/37/261111237.db2.gz HPXWTZBKLGWPIQ-LLVKDONJSA-N 2 2 268.788 2.429 10 10 CECELP C[NH+](Cc1c(O)cccc1Cl)C[C@@H]1CC[N@H+](C)C1 ZINC000156019059 261111238 /nfs/dbraw/zinc/11/12/38/261111238.db2.gz HPXWTZBKLGWPIQ-LLVKDONJSA-N 2 2 268.788 2.429 10 10 CECELP C[NH+](Cc1c(O)cccc1Cl)C[C@@H]1CC[N@@H+](C)C1 ZINC000156019059 261111239 /nfs/dbraw/zinc/11/12/39/261111239.db2.gz HPXWTZBKLGWPIQ-LLVKDONJSA-N 2 2 268.788 2.429 10 10 CECELP C[C@@H]([NH2+]C[C@H](O)C[NH+]1CCCCC1)c1cc(F)ccc1O ZINC000185115715 262041961 /nfs/dbraw/zinc/04/19/61/262041961.db2.gz HVTUUKNLPGXASP-OCCSQVGLSA-N 2 2 296.386 2.029 10 10 CECELP COc1ccc([C@@H](C)[NH2+]CC[NH+]2CCCC2)c(O)c1 ZINC000020127089 171011748 /nfs/dbraw/zinc/01/17/48/171011748.db2.gz VCJNSXSAYHPRBV-GFCCVEGCSA-N 2 2 264.369 2.147 10 10 CECELP C[C@H](c1ccc(F)cc1O)[N@@H+]1CCCC[C@@H]1C[NH3+] ZINC000062749279 526064000 /nfs/dbraw/zinc/06/40/00/526064000.db2.gz DYTJZFGOHNPQQV-ZYHUDNBSSA-N 2 2 252.333 2.406 10 10 CECELP C[C@H](c1ccc(F)cc1O)[N@H+]1CCCC[C@@H]1C[NH3+] ZINC000062749279 526064003 /nfs/dbraw/zinc/06/40/03/526064003.db2.gz DYTJZFGOHNPQQV-ZYHUDNBSSA-N 2 2 252.333 2.406 10 10 CECELP C[C@@H]1C[C@@H]([NH2+]Cc2cccc(F)c2O)CC[N@@H+]1C ZINC000158824469 629234781 /nfs/dbraw/zinc/23/47/81/629234781.db2.gz FGVLUBRCPCCOCP-PWSUYJOCSA-N 2 2 252.333 2.104 10 10 CECELP C[NH2+][C@H]1CCC[N@@H+]([C@@H](C)c2ccc(F)cc2O)C1 ZINC000062749310 522497581 /nfs/dbraw/zinc/49/75/81/522497581.db2.gz OQSQXNZATQJVFQ-JQWIXIFHSA-N 2 2 252.333 2.276 10 10 CECELP C[NH2+][C@H]1CCC[N@H+]([C@@H](C)c2ccc(F)cc2O)C1 ZINC000062749310 522497590 /nfs/dbraw/zinc/49/75/90/522497590.db2.gz OQSQXNZATQJVFQ-JQWIXIFHSA-N 2 2 252.333 2.276 10 10 CECELP COc1ccc([C@H](C)[NH2+]CC[NH+]2CCCC2)c(O)c1 ZINC000020127090 171012197 /nfs/dbraw/zinc/01/21/97/171012197.db2.gz VCJNSXSAYHPRBV-LBPRGKRZSA-N 2 2 264.369 2.147 10 10 CECELP [NH3+]CC[C@@H]([NH3+])c1c(O)c(Br)ccc1Cl ZINC000306560491 344714668 /nfs/dbraw/zinc/71/46/68/344714668.db2.gz BDTFCMXMKIIMHC-SSDOTTSWSA-N 2 2 279.565 2.157 10 10 CECELP CN1CCCc2cc([C@@H](C[NH3+])[NH+]3CCCC3)ccc21 ZINC000034936234 394493110 /nfs/dbraw/zinc/49/31/10/394493110.db2.gz KLUAUWBSSNPNSI-MRXNPFEDSA-N 2 2 259.397 2.165 10 10 CECELP CC[NH+]1CCC([NH2+]Cc2cccc(F)c2O)CC1 ZINC000158730613 395052208 /nfs/dbraw/zinc/05/22/08/395052208.db2.gz CZMHKDXUGKCHOD-UHFFFAOYSA-N 2 2 252.333 2.105 10 10 CECELP C[C@H]([NH2+]C[C@H](O)C[NH+]1CCCCC1)c1ccc(F)cc1O ZINC000185114913 262041953 /nfs/dbraw/zinc/04/19/53/262041953.db2.gz MRLUALLZLQWTKW-JSGCOSHPSA-N 2 2 296.386 2.029 10 10 CECELP CC[N@H+]([C@@H](C)c1cc(OC)ccc1O)[C@H]1CC[NH2+]C1 ZINC000071311930 176118727 /nfs/dbraw/zinc/11/87/27/176118727.db2.gz YCDFKRIRQXBYGR-RYUDHWBXSA-N 2 2 264.369 2.146 10 10 CECELP CC[N@@H+]([C@@H](C)c1cc(OC)ccc1O)[C@H]1CC[NH2+]C1 ZINC000071311930 176118728 /nfs/dbraw/zinc/11/87/28/176118728.db2.gz YCDFKRIRQXBYGR-RYUDHWBXSA-N 2 2 264.369 2.146 10 10 CECELP [NH3+]CC[C@@H]([NH3+])c1ccc(Cl)c(Br)c1O ZINC000306562432 344714649 /nfs/dbraw/zinc/71/46/49/344714649.db2.gz CLGIXXRTAPUZNQ-SSDOTTSWSA-N 2 2 279.565 2.157 10 10 CECELP CC[NH+](CC)CCC[NH2+]Cc1cccc(F)c1O ZINC000083399571 363771809 /nfs/dbraw/zinc/77/18/09/363771809.db2.gz VGLIFTREBFRLQD-UHFFFAOYSA-N 2 2 254.349 2.353 10 10 CECELP CCC[N@H+]([C@@H](C)c1ccc(O)cc1O)[C@H]1CC[NH2+]C1 ZINC000071314535 176121048 /nfs/dbraw/zinc/12/10/48/176121048.db2.gz VHHPOCWGQFQNRX-RYUDHWBXSA-N 2 2 264.369 2.233 10 10 CECELP CCC[N@@H+]([C@@H](C)c1ccc(O)cc1O)[C@H]1CC[NH2+]C1 ZINC000071314535 176121050 /nfs/dbraw/zinc/12/10/50/176121050.db2.gz VHHPOCWGQFQNRX-RYUDHWBXSA-N 2 2 264.369 2.233 10 10 CECELP CCOc1cccc(C[N@@H+]2CCCC[C@H]2C[NH3+])c1O ZINC000044539591 639322027 /nfs/dbraw/zinc/32/20/27/639322027.db2.gz PXRZDWUPWOJOJU-ZDUSSCGKSA-N 2 2 264.369 2.104 10 10 CECELP CCOc1cccc(C[N@H+]2CCCC[C@H]2C[NH3+])c1O ZINC000044539591 639322032 /nfs/dbraw/zinc/32/20/32/639322032.db2.gz PXRZDWUPWOJOJU-ZDUSSCGKSA-N 2 2 264.369 2.104 10 10 CECELP C[NH2+][C@H]1CCC[N@@H+]([C@H](C)c2ccc(F)cc2O)C1 ZINC000062749311 522499293 /nfs/dbraw/zinc/49/92/93/522499293.db2.gz OQSQXNZATQJVFQ-PWSUYJOCSA-N 2 2 252.333 2.276 10 10 CECELP C[NH2+][C@H]1CCC[N@H+]([C@H](C)c2ccc(F)cc2O)C1 ZINC000062749311 522499297 /nfs/dbraw/zinc/49/92/97/522499297.db2.gz OQSQXNZATQJVFQ-PWSUYJOCSA-N 2 2 252.333 2.276 10 10 CECELP C[N@@H+](Cc1cccc(F)c1O)C[C@H]1CCC[NH+](C)C1 ZINC000272241937 373379624 /nfs/dbraw/zinc/37/96/24/373379624.db2.gz GSWZLIYPHCCNSJ-LBPRGKRZSA-N 2 2 266.360 2.305 10 10 CECELP C[N@H+](Cc1cccc(F)c1O)C[C@H]1CCC[NH+](C)C1 ZINC000272241937 373379632 /nfs/dbraw/zinc/37/96/32/373379632.db2.gz GSWZLIYPHCCNSJ-LBPRGKRZSA-N 2 2 266.360 2.305 10 10 CECELP C[NH+](Cc1cccc(F)c1O)C[C@H]1CCC[N@H+](C)C1 ZINC000272241937 373379637 /nfs/dbraw/zinc/37/96/37/373379637.db2.gz GSWZLIYPHCCNSJ-LBPRGKRZSA-N 2 2 266.360 2.305 10 10 CECELP C[NH+](Cc1cccc(F)c1O)C[C@H]1CCC[N@@H+](C)C1 ZINC000272241937 373379643 /nfs/dbraw/zinc/37/96/43/373379643.db2.gz GSWZLIYPHCCNSJ-LBPRGKRZSA-N 2 2 266.360 2.305 10 10 CECELP C[C@H]([NH2+]C[C@@H](O)C[NH+]1CCCCC1)c1ccc(F)cc1O ZINC000185114942 262042115 /nfs/dbraw/zinc/04/21/15/262042115.db2.gz MRLUALLZLQWTKW-GXTWGEPZSA-N 2 2 296.386 2.029 10 10 CECELP C[C@@H]([NH2+]C[C@@H](O)C[NH+]1CCCCC1)c1ccc(F)cc1O ZINC000185114958 262042071 /nfs/dbraw/zinc/04/20/71/262042071.db2.gz MRLUALLZLQWTKW-TZMCWYRMSA-N 2 2 296.386 2.029 10 10 CECELP CC[N@@H+]1CCC[C@@H]([NH2+]Cc2ccc(N(C)C)cc2)C1 ZINC000040501986 627955590 /nfs/dbraw/zinc/95/55/90/627955590.db2.gz MPRACJIBIYAQJY-OAHLLOKOSA-N 2 2 261.413 2.327 10 10 CECELP CC[N@H+]1CCC[C@@H]([NH2+]Cc2ccc(N(C)C)cc2)C1 ZINC000040501986 627955592 /nfs/dbraw/zinc/95/55/92/627955592.db2.gz MPRACJIBIYAQJY-OAHLLOKOSA-N 2 2 261.413 2.327 10 10 CECELP