smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1cncc(C[NH+]2CCC(N3CCC[C@@H]([NH+]4CCCC4)C3)CC2)c1 ZINC000020907109 202058603 /nfs/dbraw/zinc/05/86/03/202058603.db2.gz BJBXRBZTWOOFEK-HXUWFJFHSA-N 2 0 328.504 2.606 1 0 EFAFRP CC[NH2+]CCCNCCC[NH2+]CCC[NH2+]CC1CCCCCC1 ZINC000026658898 202147126 /nfs/dbraw/zinc/14/71/26/202147126.db2.gz XJGQWRBLZQDGDM-UHFFFAOYSA-N 3 0 326.573 2.505 1 0 EFAFRP CCCCN(Cc1cccc(CN(CCCC)C(N)=[NH2+])c1)C(N)=[NH2+] ZINC000027103760 202151914 /nfs/dbraw/zinc/15/19/14/202151914.db2.gz RPVLUEUNSOAELR-UHFFFAOYSA-N 2 0 332.496 2.678 1 0 EFAFRP C[N@@H+]1CCN(Cc2ccc(Cl)cc2Cl)[C@@H](CC2=[NH+]CCN2)C1 ZINC000029389491 202185136 /nfs/dbraw/zinc/18/51/36/202185136.db2.gz XSZICMBQEFAVLI-AWEZNQCLSA-N 2 0 341.286 2.501 1 0 EFAFRP Nc1cccc(C[N@H+](CCCC[NH3+])[C@@H]2CCCc3cccnc32)n1 ZINC000066074552 215006355 /nfs/dbraw/zinc/00/63/55/215006355.db2.gz CNYCEOXPILIJJN-QGZVFWFLSA-N 2 0 325.460 2.677 1 0 EFAFRP CCC(=O)N(CCCC[NH3+])C1CC[NH+](CCc2ccccc2)CC1 ZINC000066111883 215014276 /nfs/dbraw/zinc/01/42/76/215014276.db2.gz RDDVVQYUPOJIGO-UHFFFAOYSA-N 2 0 331.504 2.671 1 0 EFAFRP OCc1ccc(OC2CC[NH+](CC3CC[NH2+]CC3)CC2)cc1Cl ZINC000029133069 212654179 /nfs/dbraw/zinc/65/41/79/212654179.db2.gz WZLPRGJPTLKHOG-UHFFFAOYSA-N 2 0 338.879 2.675 1 0 EFAFRP Cc1cc(C2=[NH+]CCN2)ccc1-c1cc2cc(C3=[NH+]CCN3)ccc2[nH]1 ZINC000066100899 215009595 /nfs/dbraw/zinc/00/95/95/215009595.db2.gz AUVIVPGZNJLNDE-UHFFFAOYSA-N 2 0 343.434 2.843 1 0 EFAFRP c1cc(N2CCC([NH+]3CCCC3)CC2)ccc1CC[NH+]1CCOCC1 ZINC000103298406 219286033 /nfs/dbraw/zinc/28/60/33/219286033.db2.gz UDBKPWFRPQXNGS-UHFFFAOYSA-N 2 0 343.515 2.626 1 0 EFAFRP CC(C)CC[NH2+]CCC[NH2+]CCCC[NH2+]CCC[NH2+]CCC(C)C ZINC000026487443 212522373 /nfs/dbraw/zinc/52/23/73/212522373.db2.gz XJTUSGYEUHQLIJ-UHFFFAOYSA-N 4 0 342.616 2.997 1 0 EFAFRP COc1cccc(CCCCCCc2cccc(OC)[n+]2C)[n+]1C ZINC000096938822 218904027 /nfs/dbraw/zinc/90/40/27/218904027.db2.gz QSHASEDMMVZJAA-UHFFFAOYSA-N 2 0 330.472 2.698 1 0 EFAFRP NC(=[NH2+])c1ccc(-c2ccc(-c3cn4cc(C(N)=[NH2+])ccc4n3)o2)cc1 ZINC000027186049 202153056 /nfs/dbraw/zinc/15/30/56/202153056.db2.gz SPCAOBGQKXEQHK-UHFFFAOYSA-N 2 0 344.378 2.829 1 0 EFAFRP Nc1cccnc1C[N@H+](CCCC[NH3+])[C@H]1CCCc2cccnc21 ZINC000066075537 215006322 /nfs/dbraw/zinc/00/63/22/215006322.db2.gz MSZYGLCHDDNCLO-SFHVURJKSA-N 2 0 325.460 2.677 1 0 EFAFRP c1c2cc(C3=[NH+]CCN3)ccc2[nH]c1-c1ccc(C2=[NH+]CCN2)cc1 ZINC000066113060 215014089 /nfs/dbraw/zinc/01/40/89/215014089.db2.gz SQNGJMVHBDDXKF-UHFFFAOYSA-N 2 0 329.407 2.535 1 0 EFAFRP Cn1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccn(C)c4)cc3)cc2)c1 ZINC000073170077 216360329 /nfs/dbraw/zinc/36/03/29/216360329.db2.gz VKLGGRGIKDSFHK-UHFFFAOYSA-N 2 0 344.462 2.702 1 0 EFAFRP C[NH2+][C@@H]1CC[NH2+][C@H]([C@H]2COC(c3ccccc3)(c3ccccc3)O2)C1 ZINC000169329387 532974352 /nfs/dbraw/zinc/97/43/52/532974352.db2.gz SMLWSFIIKUKSNM-HSALFYBXSA-N 2 0 338.451 2.643 1 0 EFAFRP COc1ccc(C(N)=[NH2+])cc1-c1cc(-c2ccc(C(N)=[NH2+])cc2)on1 ZINC000103224370 219272275 /nfs/dbraw/zinc/27/22/75/219272275.db2.gz MYNLSEVEQYOQNJ-UHFFFAOYSA-N 2 0 335.367 2.585 1 0 EFAFRP c1cc(C2=[NH+]CCN2)cc2sc(-c3ccc(C4=[NH+]CCN4)cc3)nc12 ZINC000035075933 213006342 /nfs/dbraw/zinc/00/63/42/213006342.db2.gz CJNPEZKPHLTTJG-UHFFFAOYSA-N 2 0 347.447 2.663 1 0 EFAFRP CC[C@H](C)[C@@H](CN[C@H](CCCC[NH2+]C)C[NH2+]C)[NH2+]CC1CCCC1 ZINC000022938894 212338563 /nfs/dbraw/zinc/33/85/63/212338563.db2.gz ZVZDJNHUPNVDIO-DFQSSKMNSA-N 3 0 340.600 2.748 3 0 EFAFRP [NH3+]CCN(CCc1ccc(Cl)c(Cl)c1)CC[NH+]1CCCC1 ZINC000022936573 212337556 /nfs/dbraw/zinc/33/75/56/212337556.db2.gz UWFAJBPPPPFAEM-UHFFFAOYSA-N 2 0 330.303 2.892 1 0 EFAFRP Cc1nc(C2CC[NH2+]CC2)cc(N2CCC[C@@]3(CCC[N@@H+](C)C3)C2)n1 ZINC000039485873 293253560 /nfs/dbraw/zinc/25/35/60/293253560.db2.gz VGXGMFLSNGSNKY-HXUWFJFHSA-N 2 0 343.519 2.564 1 0 EFAFRP COc1ccc(C(N)=[NH2+])cc1-c1cc(-c2ccc(C(N)=[NH2+])cc2)no1 ZINC000103224363 219272992 /nfs/dbraw/zinc/27/29/92/219272992.db2.gz GZTRYMLMSKMDAN-UHFFFAOYSA-N 2 0 335.367 2.585 1 0 EFAFRP Cc1nc(NCCC23CCC[NH+]2CCC3)cc([C@H]2CCC[NH2+]C2)n1 ZINC000067946170 215254037 /nfs/dbraw/zinc/25/40/37/215254037.db2.gz XQTSDUAVWWOZSY-INIZCTEOSA-N 2 0 329.492 2.682 1 0 EFAFRP Cc1nc(NCCC23CCC[NH+]2CCC3)cc([C@@H]2CCC[NH2+]C2)n1 ZINC000067946168 215254452 /nfs/dbraw/zinc/25/44/52/215254452.db2.gz XQTSDUAVWWOZSY-MRXNPFEDSA-N 2 0 329.492 2.682 1 0 EFAFRP CN1Cc2ccccc2[C@@H](c2ccccc2)[NH+]=C1CN1CC[NH+](C)CC1 ZINC000040477248 213313040 /nfs/dbraw/zinc/31/30/40/213313040.db2.gz XRQUEKFEXCXGHF-JOCHJYFZSA-N 2 0 348.494 2.867 1 0 EFAFRP CC(C)[NH+](CC[C@@](CC[NH+](C)C)(C(N)=O)c1ccccc1)C(C)C ZINC000039254124 213232749 /nfs/dbraw/zinc/23/27/49/213232749.db2.gz GOOKTQWCMJQWSR-HXUWFJFHSA-N 2 0 333.520 2.870 1 0 EFAFRP c1cncc(C[NH+]2CCC(N3CCC[C@H]([NH+]4CCCC4)C3)CC2)c1 ZINC000020907111 202058984 /nfs/dbraw/zinc/05/89/84/202058984.db2.gz BJBXRBZTWOOFEK-FQEVSTJZSA-N 2 0 328.504 2.606 1 0 EFAFRP C[NH2+]C[C@@H](C)NC[C@@H](Cc1ccccc1)[NH2+]CCc1ccccc1 ZINC000022938916 202095596 /nfs/dbraw/zinc/09/55/96/202095596.db2.gz MYRWAYRWPCFSRY-WIYYLYMNSA-N 2 0 325.500 2.628 3 0 EFAFRP Cc1nn(C)c2c1C(c1ccc(C)cc1)=[NH+]CCN2CCC[NH+](C)C ZINC000028098200 202165766 /nfs/dbraw/zinc/16/57/66/202165766.db2.gz GWTZFKISXYWUTF-UHFFFAOYSA-N 2 0 339.487 2.646 1 0 EFAFRP COc1cc(C(N)=[NH2+])ccc1-c1cc(-c2ccc(C(N)=[NH2+])cc2)no1 ZINC000028644536 202173796 /nfs/dbraw/zinc/17/37/96/202173796.db2.gz PUDHBQAIMXEPRK-UHFFFAOYSA-N 2 0 335.367 2.585 1 0 EFAFRP C[N@H+](Cc1cccs1)[C@@H]1c2ccccc2C2(CC[NH2+]CC2)[C@H]1O ZINC000023231876 212361841 /nfs/dbraw/zinc/36/18/41/212361841.db2.gz NLUAYWCIQXGJFC-MSOLQXFVSA-N 2 0 328.481 2.917 1 0 EFAFRP [NH3+][C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H]([N@@H+]2CCC[C@@H](O)C2)CC1 ZINC000101403028 219125770 /nfs/dbraw/zinc/12/57/70/219125770.db2.gz RMXOUPIDCOTMSF-WCMCAJIFSA-N 2 0 338.442 2.850 1 0 EFAFRP CC(C)[NH+]1CCC2(C[C@@H]2C(=O)N2CC[NH+](C3CCCCC3)CC2)CC1 ZINC000103244114 219274091 /nfs/dbraw/zinc/27/40/91/219274091.db2.gz DQRBPCUQZWNCKA-LJQANCHMSA-N 2 0 347.547 2.974 1 0 EFAFRP Oc1cc(C2=[NH+]CCN2)ccc1-c1cc2ccc(C3=[NH+]CCN3)cc2o1 ZINC000040861081 213394976 /nfs/dbraw/zinc/39/49/76/213394976.db2.gz QVUATZGUCFSZKO-UHFFFAOYSA-N 2 0 346.390 2.505 1 0 EFAFRP CC(C)C[C@@H]([NH3+])C(=O)N1CC2(CC[NH2+]CC2)c2cc(Cl)ccc21 ZINC000299843218 257655503 /nfs/dbraw/zinc/65/55/03/257655503.db2.gz OLSKMQFBFJJURO-OAHLLOKOSA-N 2 0 335.879 2.681 1 0 EFAFRP COc1ccc(C(N)=[NH2+])cc1-c1cc(-c2cccc(C(N)=[NH2+])c2)no1 ZINC000103235027 219273830 /nfs/dbraw/zinc/27/38/30/219273830.db2.gz ZFKVCDCUBDAJGN-UHFFFAOYSA-N 2 0 335.367 2.585 1 0 EFAFRP [NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH2+]Cc1ccc2ccccc2c1 ZINC000103290085 219284349 /nfs/dbraw/zinc/28/43/49/219284349.db2.gz CPPLWBWYVTXXNV-UHFFFAOYSA-N 4 0 342.531 2.628 1 0 EFAFRP [NH3+]CCC[NH2+]CCCC[N@H+](CCC[NH3+])Cc1ccc2ccccc2c1 ZINC000040762463 213384887 /nfs/dbraw/zinc/38/48/87/213384887.db2.gz GMSRQWWHCHXEHR-UHFFFAOYSA-N 4 0 342.531 2.709 1 0 EFAFRP [NH2+]=C1NC(=[NH2+])N(Cc2ccc(Cl)c(Cl)c2)C2(CCCC2)N1 ZINC000072105918 216009332 /nfs/dbraw/zinc/00/93/32/216009332.db2.gz VTULDOSKVPBPCL-UHFFFAOYSA-N 2 0 326.231 2.709 1 0 EFAFRP [NH3+]CCCC[N@H+](Cc1ncccc1CO)[C@@H]1CCCc2cccnc21 ZINC000066077030 215007029 /nfs/dbraw/zinc/00/70/29/215007029.db2.gz MQCSNBRPBJWQDO-LJQANCHMSA-N 2 0 340.471 2.587 1 0 EFAFRP CC[C@]12CCC[N@@H+]3CC[C@@]4([C@H]5CCCC[C@H]5[NH2+][C@H]4[C@@H](C(=O)OC)C1)[C@@H]32 ZINC000040845985 213393303 /nfs/dbraw/zinc/39/33/03/213393303.db2.gz PGUTWQMRJWQOOX-KDNKFBIHSA-N 2 0 346.515 2.961 1 0 EFAFRP c1c2cc(C3=[NH+]CCN3)ccc2oc1-c1cccc(C2=[NH+]CCN2)c1 ZINC000040420591 213301041 /nfs/dbraw/zinc/30/10/41/213301041.db2.gz MSIRXLSBCLZJLX-UHFFFAOYSA-N 2 0 330.391 2.799 1 0 EFAFRP C[NH+](C)CCCn1cc(C[NH2+]CCN2CCCC2)c2ccccc21 ZINC000095593742 218443740 /nfs/dbraw/zinc/44/37/40/218443740.db2.gz ZBZLNNICIZYUIQ-UHFFFAOYSA-N 2 0 328.504 2.778 1 0 EFAFRP O=[N+]([O-])OCC[NH2+]CCCNc1c2ccccc2[nH+]c2c1CCCC2 ZINC000029136025 202182325 /nfs/dbraw/zinc/18/23/25/202182325.db2.gz YECKWNRTEHRPOA-UHFFFAOYSA-N 2 0 344.415 2.714 1 0 EFAFRP c1c2cc(C3=[NH+]CCN3)ccc2oc1-c1ccc(C2=[NH+]CCN2)cc1 ZINC000006536326 201362450 /nfs/dbraw/zinc/36/24/50/201362450.db2.gz CJTQRQGIHAYSQV-UHFFFAOYSA-N 2 0 330.391 2.799 1 0 EFAFRP Cc1nc(C2CC[NH2+]CC2)cc(N2CCC[C@]3(CCC[N@@H+](C)C3)C2)n1 ZINC000039485872 293253539 /nfs/dbraw/zinc/25/35/39/293253539.db2.gz VGXGMFLSNGSNKY-FQEVSTJZSA-N 2 0 343.519 2.564 1 0 EFAFRP Nc1cccnc1C[N@H+](CCCC[NH3+])[C@@H]1CCCc2cccnc21 ZINC000066077022 215006867 /nfs/dbraw/zinc/00/68/67/215006867.db2.gz MSZYGLCHDDNCLO-GOSISDBHSA-N 2 0 325.460 2.677 1 0 EFAFRP c1c2ccc(C3=[NH+]CCN3)cc2oc1-c1ccc(C2=[NH+]CCN2)cc1 ZINC000040835135 213391643 /nfs/dbraw/zinc/39/16/43/213391643.db2.gz HSDZAZKLHUEPGE-UHFFFAOYSA-N 2 0 330.391 2.799 1 0 EFAFRP CC(C)[NH+]1CCC(N2CC[N@@H+](C3CCCCC3)C[C@H]2CCO)CC1 ZINC000104378007 219382757 /nfs/dbraw/zinc/38/27/57/219382757.db2.gz NWHJRLDXIKYBPI-HXUWFJFHSA-N 2 0 337.552 2.561 3 0 EFAFRP CC(C)[NH+]1CCC(N2CC[N@@H+](C3CCCCC3)C[C@@H]2CCO)CC1 ZINC000020775051 212170286 /nfs/dbraw/zinc/17/02/86/212170286.db2.gz NWHJRLDXIKYBPI-FQEVSTJZSA-N 2 0 337.552 2.561 3 0 EFAFRP COc1ccccc1CC[N@@H+]1CCC[C@@H](C[NH+](C)CC(C)(C)CO)C1 ZINC000011775262 211246317 /nfs/dbraw/zinc/24/63/17/211246317.db2.gz DPUHFAPEPXNUCL-SFHVURJKSA-N 2 0 348.531 2.900 3 0 EFAFRP O=[N+]([O-])OCCC[NH2+]CCNc1c2ccccc2[nH+]c2c1CCCC2 ZINC000040848647 213392790 /nfs/dbraw/zinc/39/27/90/213392790.db2.gz UUEALOFRAQKSLG-UHFFFAOYSA-N 2 0 344.415 2.714 1 0 EFAFRP Cc1cc(C[N@@H+]2CC[C@H](C3CC[NH+](Cc4cccnc4)CC3)C2)[nH]n1 ZINC000011664144 211232074 /nfs/dbraw/zinc/23/20/74/211232074.db2.gz GMZMENAODCWIKL-IBGZPJMESA-N 2 0 339.487 2.847 1 0 EFAFRP Cc1cc(C[N@@H+]2CC[C@@H](C3CC[NH+](Cc4cccnc4)CC3)C2)[nH]n1 ZINC000011664145 211231132 /nfs/dbraw/zinc/23/11/32/211231132.db2.gz GMZMENAODCWIKL-LJQANCHMSA-N 2 0 339.487 2.847 1 0 EFAFRP