smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)oc2cc(OCC[N@+]3(C)CCCC[C@H]3C)ccc12 ZINC000299818154 717180855 /nfs/dbraw/zinc/18/08/55/717180855.db2.gz OGOIRXVFBVWSNB-QRWLVFNGSA-N 1 0 316.421 3.499 1 5 DGBFRO C[NH2+]CCNc1ccc(C)c2sc3ccc(O)cc3c(=O)c12 ZINC000005392817 181239029 /nfs/dbraw/zinc/23/90/29/181239029.db2.gz DUPPMHIWMCMSTI-UHFFFAOYSA-N 1 0 314.410 3.060 1 5 DGBFRO C[C@H]([C@H]1COC(c2ccccc2)(c2ccccc2)O1)[N+](C)(C)C ZINC000042988767 183326454 /nfs/dbraw/zinc/32/64/54/183326454.db2.gz WTEHQRIXJACFHE-VQIMIIECSA-N 1 0 312.433 3.398 1 5 DGBFRO C[N+](C)(C)C[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1 ZINC000084723375 717135701 /nfs/dbraw/zinc/13/57/01/717135701.db2.gz KKEGQSSUXOGEAF-LJQANCHMSA-N 1 0 312.433 3.052 1 5 DGBFRO O=C(N[C@H]1C[N+]2(Cc3ccccc3)CCC1CC2)c1ccccc1 ZINC000087722711 717137825 /nfs/dbraw/zinc/13/78/25/717137825.db2.gz LCRRVNOWOVPFEZ-WWAKMMQFSA-O 1 0 321.444 3.226 1 5 DGBFRO CC[N+](C)(CC)CCS[C@@H](N=O)C(=O)c1ccc(F)cc1 ZINC000169713382 717156912 /nfs/dbraw/zinc/15/69/12/717156912.db2.gz IBMMPKUESWASEG-OAHLLOKOSA-N 1 0 313.418 3.321 1 5 DGBFRO CC[N@+]1(C)CC[C@@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)C1 ZINC000299816422 717180964 /nfs/dbraw/zinc/18/09/64/717180964.db2.gz YOHJVOJFKXCILN-CEMLEFRQSA-N 1 0 324.444 3.244 1 5 DGBFRO O=c1c2ccccc2oc2ccc(O[C@H]3C[NH+]4CCC3CC4)cc21 ZINC000082149849 192361482 /nfs/dbraw/zinc/36/14/82/192361482.db2.gz DDTQQCUNTFKPEG-IBGZPJMESA-N 1 0 321.376 3.419 1 5 DGBFRO O=c1c2ccc(Cl)cc2oc2ccc(C[NH2+]CCCO)cc12 ZINC000040876370 183145175 /nfs/dbraw/zinc/14/51/75/183145175.db2.gz PMOQAGYYXHOGHK-UHFFFAOYSA-N 1 0 317.772 3.072 1 5 DGBFRO CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC[C@@H](O)C[N+]1(C)CCCCC1 ZINC000011617108 717107030 /nfs/dbraw/zinc/10/70/30/717107030.db2.gz ZFFAWJGVDWLYCL-VJANTYMQSA-N 1 0 312.518 3.455 1 5 DGBFRO C[N+](C)(C)CCCCCCCCN1C(=O)c2ccccc2C1=O ZINC000014947235 717111311 /nfs/dbraw/zinc/11/13/11/717111311.db2.gz CAQWEZOEOAAJOB-UHFFFAOYSA-N 1 0 317.453 3.329 1 5 DGBFRO C[C@H](CO)[NH2+]Cc1ccc2oc3cc(Cl)ccc3c(=O)c2c1 ZINC000038540281 183001681 /nfs/dbraw/zinc/00/16/81/183001681.db2.gz ZNYFJUIMEHHJBT-SNVBAGLBSA-N 1 0 317.772 3.070 1 5 DGBFRO C[n+]1c2c3ccccc3oc2c(NCCCO)c2ccccc21 ZINC000040411650 183062827 /nfs/dbraw/zinc/06/28/27/183062827.db2.gz ODBGEFMRXHUZGK-UHFFFAOYSA-O 1 0 307.373 3.358 1 5 DGBFRO C/C=C1/C[N+]2(C)CCc3c4ccccc4n4c3[C@@H]2C[C@@H]1[C@@H]4CO ZINC000033832437 717122165 /nfs/dbraw/zinc/12/21/65/717122165.db2.gz HFLUPWJGJPYITM-PVZYSAHQSA-N 1 0 309.433 3.198 1 5 DGBFRO Cc1cc(=O)oc2cc(OCC[N@+]3(C)CCCC[C@@H]3C)ccc12 ZINC000299818156 717181020 /nfs/dbraw/zinc/18/10/20/717181020.db2.gz OGOIRXVFBVWSNB-YWZLYKJASA-N 1 0 316.421 3.499 1 5 DGBFRO C/C=C1\C[N+]2(C)CCc3c4ccccc4n4c3[C@@H]2C[C@@H]1[C@@H]4CO ZINC000070454029 290912970 /nfs/dbraw/zinc/91/29/70/290912970.db2.gz HFLUPWJGJPYITM-WGKYVZDASA-N 1 0 309.433 3.198 1 5 biogenic,in-vitro DGBFRO CC(C)[C@@H]([NH2+]Cc1c2ccccc2[n+](C)c2ccccc12)C(=O)[O-] ZINC000005883675 181292812 /nfs/dbraw/zinc/29/28/12/181292812.db2.gz RCYZMFAJYRPHTH-LJQANCHMSA-O 1 0 323.416 3.016 1 5 DGBFRO COc1ccc2c(c1O)[C@@]13CCCC=C1[C@@H](C2)[N+](C)(C)CC3 ZINC000001611734 717088578 /nfs/dbraw/zinc/08/85/78/717088578.db2.gz GIXUGQALFXPOQK-DNVCBOLYSA-O 1 0 300.422 3.154 1 5 DGBFRO CC(=O)Nc1cccc(N2CC[N+]3(CCc4ccccc43)CC2)c1 ZINC000066074445 717132505 /nfs/dbraw/zinc/13/25/05/717132505.db2.gz PHGYAILORQXCCL-UHFFFAOYSA-O 1 0 322.432 3.029 1 5 DGBFRO C[N+](C)(C)CCCOc1c2occc2cc2ccc(=O)oc21 ZINC000006068086 181310808 /nfs/dbraw/zinc/31/08/08/181310808.db2.gz SVPABVIJQGVSHG-UHFFFAOYSA-N 1 0 302.350 3.014 1 5 DGBFRO CCc1ccc2nc3c(cccc3C(=O)NCC[NH+](C)C)cc2c1 ZINC000029558473 182570578 /nfs/dbraw/zinc/57/05/78/182570578.db2.gz MOICDZAGYFKKOB-UHFFFAOYSA-N 1 0 321.424 3.242 1 5 DGBFRO CC[N+]1(C)CC[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)C1 ZINC000031840912 182625851 /nfs/dbraw/zinc/62/58/51/182625851.db2.gz YOHJVOJFKXCILN-DOYJUQJDSA-N 1 0 324.444 3.244 1 5 DGBFRO Cc1oc2ccc3c(C)cc(=O)n(CC[N+](C)(C)C)c3c2c1C ZINC000040845045 183141068 /nfs/dbraw/zinc/14/10/68/183141068.db2.gz XHWQQUNQTNCRSI-UHFFFAOYSA-N 1 0 313.421 3.379 1 5 DGBFRO CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC[C@@H](O)C[N+]1(C)CCCCC1 ZINC000011617106 717107087 /nfs/dbraw/zinc/10/70/87/717107087.db2.gz ZFFAWJGVDWLYCL-XWSJACJDSA-N 1 0 312.518 3.455 1 5 DGBFRO Cc1c2c3cc(NC(=O)C[NH3+])ccc3n(C)c2nc2ccccc12 ZINC000095560062 185380052 /nfs/dbraw/zinc/38/00/52/185380052.db2.gz HHASGTJDHQEUJJ-UHFFFAOYSA-N 1 0 318.380 3.085 1 5 DGBFRO C[N+](C)(C)C[C@H]1COCC(c2ccccc2)(c2ccccc2)O1 ZINC000084723377 192461880 /nfs/dbraw/zinc/46/18/80/192461880.db2.gz KKEGQSSUXOGEAF-IBGZPJMESA-N 1 0 312.433 3.052 1 5 DGBFRO CC[N+]1(C)CC[C@@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)C1 ZINC000001628525 180880628 /nfs/dbraw/zinc/88/06/28/180880628.db2.gz YOHJVOJFKXCILN-BMHUVXDISA-N 1 0 324.444 3.244 1 5 DGBFRO Cc1ccc(C[C@@H](C)[NH2+]C[C@H](O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000045166985 183487443 /nfs/dbraw/zinc/48/74/43/183487443.db2.gz IZQIRKWVXOWWSN-KDOFPFPSSA-N 1 0 314.385 3.157 1 5 DGBFRO CC[N+]1(C)CC[C@@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)C1 ZINC000031840910 717120550 /nfs/dbraw/zinc/12/05/50/717120550.db2.gz YOHJVOJFKXCILN-ZJBPFHOOSA-N 1 0 324.444 3.244 1 5 DGBFRO O=[N+]([O-])c1ccc(CSC(=S)C[n+]2ccccc2)cc1 ZINC000027709908 182488469 /nfs/dbraw/zinc/48/84/69/182488469.db2.gz PZJANFAWOWHSDY-UHFFFAOYSA-N 1 0 305.404 3.143 1 5 DGBFRO C[N+](C)(C)[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)OC1 ZINC000103292312 717146942 /nfs/dbraw/zinc/14/69/42/717146942.db2.gz LYEDTFGSMSUZGV-PUZFROQSSA-N 1 0 312.433 3.266 1 5 DGBFRO CC[N@+]1(C)CC[C@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)C1 ZINC000299816423 717180828 /nfs/dbraw/zinc/18/08/28/717180828.db2.gz YOHJVOJFKXCILN-ILWGZMRPSA-N 1 0 324.444 3.244 1 5 DGBFRO CCc1cc2c3[nH]c4ccc([N+](=O)[O-])cc4c3cc[n+]2nc1CC ZINC000026577991 182447363 /nfs/dbraw/zinc/44/73/63/182447363.db2.gz YBRWWXKYKZRARB-UHFFFAOYSA-O 1 0 321.360 3.488 1 5 DGBFRO C[C@@H](CO)[NH2+]Cc1ccc2oc3cc(Cl)ccc3c(=O)c2c1 ZINC000038540279 183001663 /nfs/dbraw/zinc/00/16/63/183001663.db2.gz ZNYFJUIMEHHJBT-JTQLQIEISA-N 1 0 317.772 3.070 1 5 DGBFRO CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O ZINC000026988940 717114008 /nfs/dbraw/zinc/11/40/08/717114008.db2.gz LXMAJSXOCKLTOT-UHFFFAOYSA-N 1 0 317.453 3.329 1 5 DGBFRO C/C=C1/C[N+]2(C)[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c2ccccc2n(C)c13 ZINC000238742965 717162104 /nfs/dbraw/zinc/16/21/04/717162104.db2.gz NQYKYRWKFOXENE-HSZFPFIUSA-N 1 0 323.460 3.179 1 5 DGBFRO CC[N@+]1(C)CC[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)C1 ZINC000299816421 717181048 /nfs/dbraw/zinc/18/10/48/717181048.db2.gz YOHJVOJFKXCILN-BAGYTPMASA-N 1 0 324.444 3.244 1 5 DGBFRO COc1ccc2c3c1O[C@@H](c1ccc(O)cc1)[C@@H]3[N+](C)(C)CC2 ZINC000006519795 717104225 /nfs/dbraw/zinc/10/42/25/717104225.db2.gz LQHAQKPJBTXMIP-MSOLQXFVSA-O 1 0 312.389 3.208 1 5 DGBFRO CC(C)Cc1ccc([C@@H](C)C(=O)NCCC[N+](C)(C)C)cc1 ZINC000013646141 717109284 /nfs/dbraw/zinc/10/92/84/717109284.db2.gz CTNJKUQEEPJEIS-MRXNPFEDSA-O 1 0 305.486 3.201 1 5 DGBFRO C[N+](C)(C)C[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1 ZINC000103282622 717146613 /nfs/dbraw/zinc/14/66/13/717146613.db2.gz CMLXOAFFSZJTEI-ICSRJNTNSA-N 1 0 312.433 3.266 1 5 DGBFRO C[N+](C)(C)C[C@@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1 ZINC000103292246 185445135 /nfs/dbraw/zinc/44/51/35/185445135.db2.gz CMLXOAFFSZJTEI-QUCCMNQESA-N 1 0 312.433 3.266 1 5 DGBFRO CCCCn1c2nc3ccccc3nc2c2c1nc(C)oc2=[NH2+] ZINC000004200556 181084357 /nfs/dbraw/zinc/08/43/57/181084357.db2.gz MFCLCOINRKWJOT-UHFFFAOYSA-N 1 0 307.357 3.314 3 5 DGBFRO O=C(N[C@@H]1C[N+]2(Cc3ccccc3)CCC1CC2)c1ccccc1 ZINC000036489886 717125637 /nfs/dbraw/zinc/12/56/37/717125637.db2.gz LCRRVNOWOVPFEZ-WRSRUZKNSA-O 1 0 321.444 3.226 1 5 DGBFRO CC(C)[C@H]([NH2+]Cc1c2ccccc2[n+](C)c2ccccc12)C(=O)[O-] ZINC000017193391 182079557 /nfs/dbraw/zinc/07/95/57/182079557.db2.gz RCYZMFAJYRPHTH-IBGZPJMESA-O 1 0 323.416 3.016 1 5 DGBFRO COc1cc(C[C@@H](C)[N+](C)(C)C)c(OC)cc1Br ZINC000028005908 182504034 /nfs/dbraw/zinc/50/40/34/182504034.db2.gz VHNHSLNBQRAAPY-SNVBAGLBSA-N 1 0 317.247 3.104 1 5 DGBFRO C[C@H](Oc1ccccc1-c1ccccc1[N+](=O)[O-])C1=[NH+]CCN1 ZINC000013585591 181865636 /nfs/dbraw/zinc/86/56/36/181865636.db2.gz JACPZVPJACONPS-LBPRGKRZSA-N 1 0 311.341 3.031 1 5 DGBFRO C[C@@H]1C[N+](C)(C)C[C@@H]2[C@@H](COC(=O)c3ccccc3)CC[C@H]21 ZINC000014959445 560228008 /nfs/dbraw/zinc/22/80/08/560228008.db2.gz WIZMGHKBJJVAEH-NRSFXHEJSA-N 1 0 302.438 3.212 1 5 biogenic,in-vitro DGBFRO Cn1cc(-c2noc([C@H]3CCC[N+](C)(C)C3)n2)c2ccccc21 ZINC000000012018 717087963 /nfs/dbraw/zinc/08/79/63/717087963.db2.gz JPITXWLUENVBCW-ZDUSSCGKSA-N 1 0 311.409 3.182 1 5 DGBFRO C[C@H]1OC(c2ccccc2)(c2ccccc2)O[C@@H]1C[N+](C)(C)C ZINC000103293744 717146920 /nfs/dbraw/zinc/14/69/20/717146920.db2.gz VZDHPUOQUGUUSO-VQIMIIECSA-N 1 0 312.433 3.398 1 5 DGBFRO Cc1cc(=O)oc2cc(OCC[N@@+]3(C)CCCC[C@@H]3C)ccc12 ZINC000299818153 717180915 /nfs/dbraw/zinc/18/09/15/717180915.db2.gz OGOIRXVFBVWSNB-MGPUTAFESA-N 1 0 316.421 3.499 1 5 DGBFRO C[NH+](C)CCn1nc2c3c1cc1[nH]cnc1c3oc1ccccc21 ZINC000040585284 183106225 /nfs/dbraw/zinc/10/62/25/183106225.db2.gz JHZZIUDDSJTICK-UHFFFAOYSA-N 1 0 319.368 3.374 1 5 DGBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@@]1(CC(OCc3ccccc3)=NO1)C2 ZINC000103043566 717146154 /nfs/dbraw/zinc/14/61/54/717146154.db2.gz NIEZZJBEHBFANS-ALXJQNPVSA-N 1 0 301.410 3.077 1 5 DGBFRO C[C@H]1C[N+](C)(C)C[C@H]2[C@H](COC(=O)c3ccccc3)CC[C@@H]21 ZINC000238779665 717163006 /nfs/dbraw/zinc/16/30/06/717163006.db2.gz WIZMGHKBJJVAEH-OWLYRPNTSA-N 1 0 302.438 3.212 1 5 DGBFRO CC[N@+]1(C)CC[C@@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)C1 ZINC000253795024 717168625 /nfs/dbraw/zinc/16/86/25/717168625.db2.gz YOHJVOJFKXCILN-KSEOMHKRSA-N 1 0 324.444 3.244 1 5 DGBFRO COc1cc2c(c3ccccc3n2C)c2c1ccnc2NCC[NH3+] ZINC000005932669 181297263 /nfs/dbraw/zinc/29/72/63/181297263.db2.gz VDWIXXJTZUHFOR-UHFFFAOYSA-N 1 0 320.396 3.259 1 5 DGBFRO CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC[C@@H](O)C[N+]1(C)CCCCC1 ZINC000000245848 717087455 /nfs/dbraw/zinc/08/74/55/717087455.db2.gz ZFFAWJGVDWLYCL-OKYOBFRVSA-N 1 0 312.518 3.455 1 5 DGBFRO C[C@@H]1OC(c2ccccc2)(c2ccccc2)O[C@@H]1C[N+](C)(C)C ZINC000103293747 717146903 /nfs/dbraw/zinc/14/69/03/717146903.db2.gz VZDHPUOQUGUUSO-QFBILLFUSA-N 1 0 312.433 3.398 1 5 DGBFRO C[N+](C)(C)C[C@@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)O1 ZINC000103292249 717146938 /nfs/dbraw/zinc/14/69/38/717146938.db2.gz CMLXOAFFSZJTEI-UYAOXDASSA-N 1 0 312.433 3.266 1 5 DGBFRO CC[N+](C)(CC)CCS[C@H](N=O)C(=O)c1ccc(F)cc1 ZINC000169713383 717157130 /nfs/dbraw/zinc/15/71/30/717157130.db2.gz IBMMPKUESWASEG-HNNXBMFYSA-N 1 0 313.418 3.321 1 5 DGBFRO Cn1cc(-c2noc([C@@H]3CCC[N+](C)(C)C3)n2)c2ccccc21 ZINC000003776340 181045149 /nfs/dbraw/zinc/04/51/49/181045149.db2.gz JPITXWLUENVBCW-CYBMUJFWSA-N 1 0 311.409 3.182 1 5 DGBFRO C[n+]1c2c3ccccc3[nH]c2c(NCCCO)c2ccccc21 ZINC000040936819 183149128 /nfs/dbraw/zinc/14/91/28/183149128.db2.gz YEASSRRBSIALAA-UHFFFAOYSA-O 1 0 306.389 3.093 1 5 DGBFRO C[C@@H]([C@@H]1COC(c2ccccc2)(c2ccccc2)O1)[N+](C)(C)C ZINC000042989078 183326312 /nfs/dbraw/zinc/32/63/12/183326312.db2.gz WTEHQRIXJACFHE-LPHOPBHVSA-N 1 0 312.433 3.398 1 5 DGBFRO COc1ccc(C[N+]2(C)CCc3cc4c(cc3C2)OCO4)cc1 ZINC000014829028 717111062 /nfs/dbraw/zinc/11/10/62/717111062.db2.gz LTBVHEXEWCUCIZ-UHFFFAOYSA-N 1 0 312.389 3.127 1 5 DGBFRO COc1ccc2cc([C@H](C)C(=O)OCC[N+](C)(C)C)ccc2c1 ZINC000049071869 717130101 /nfs/dbraw/zinc/13/01/01/717130101.db2.gz QNTUFHBBYCWTNV-AWEZNQCLSA-N 1 0 316.421 3.201 1 5 DGBFRO C/C=C1/C[N+]2(C)[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c2ccccc2[nH]c13 ZINC000197875356 717158824 /nfs/dbraw/zinc/15/88/24/717158824.db2.gz KRTATNOTKFNEFT-POGVZWABSA-N 1 0 309.433 3.169 1 5 DGBFRO C/C=C1/C[N+]2(C)[C@@H]3C[C@H]1[C@H](CO)[C@H]2Cc1c2ccccc2[nH]c13 ZINC000238776157 717162991 /nfs/dbraw/zinc/16/29/91/717162991.db2.gz KRTATNOTKFNEFT-OYQBXADOSA-N 1 0 309.433 3.169 1 5 DGBFRO CC(CO)(CO)[NH2+]Cc1c2c3c(cccc3c3ccccc31)C=C2 ZINC000003791641 181046061 /nfs/dbraw/zinc/04/60/61/181046061.db2.gz SLALOZRZLIQEGO-UHFFFAOYSA-N 1 0 319.404 3.310 1 5 DGBFRO CC[NH+](CC)CCNC(=O)c1cccc2cc3ccccc3nc21 ZINC000005807612 181285940 /nfs/dbraw/zinc/28/59/40/181285940.db2.gz SKQPFYLJFZBUFL-UHFFFAOYSA-N 1 0 321.424 3.460 1 5 DGBFRO C[C@H]([C@@H]1COC(c2ccccc2)(c2ccccc2)O1)[N+](C)(C)C ZINC000042988765 183326353 /nfs/dbraw/zinc/32/63/53/183326353.db2.gz WTEHQRIXJACFHE-APWZRJJASA-N 1 0 312.433 3.398 1 5 DGBFRO Cn1cc(-c2noc(C3CC[N+](C)(C)CC3)n2)c2ccccc21 ZINC000000012017 717087556 /nfs/dbraw/zinc/08/75/56/717087556.db2.gz NQGAQWIXIMYYMU-UHFFFAOYSA-N 1 0 311.409 3.182 1 5 DGBFRO C[C@@H](CO)[NH2+]Cc1ccc2oc3ccc(Cl)cc3c(=O)c2c1 ZINC000095589163 185382243 /nfs/dbraw/zinc/38/22/43/185382243.db2.gz ZNIQTOARIRNGEN-JTQLQIEISA-N 1 0 317.772 3.070 1 5 DGBFRO COc1ccc2c3c1O[C@H](c1ccc(O)cc1)[C@H]3[N+](C)(C)CC2 ZINC000005518756 181252304 /nfs/dbraw/zinc/25/23/04/181252304.db2.gz LQHAQKPJBTXMIP-ZWKOTPCHSA-O 1 0 312.389 3.208 1 5 DGBFRO C[C@@H]([C@H]1COC(c2ccccc2)(c2ccccc2)O1)[N+](C)(C)C ZINC000042989080 183326183 /nfs/dbraw/zinc/32/61/83/183326183.db2.gz WTEHQRIXJACFHE-QFBILLFUSA-N 1 0 312.433 3.398 1 5 DGBFRO C[N+](C)(C)[C@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)OC1 ZINC000103293677 717146944 /nfs/dbraw/zinc/14/69/44/717146944.db2.gz LYEDTFGSMSUZGV-KESTWPANSA-N 1 0 312.433 3.266 1 5 DGBFRO Cn1cc(C2=NCC3(C[C@H]4CC[C@@H](C3)[N+]4(C)C)O2)c2ccccc21 ZINC000013451638 181851672 /nfs/dbraw/zinc/85/16/72/181851672.db2.gz ONBNRZJYWVTNHK-DBIVSCPCSA-N 1 0 324.448 3.095 1 5 DGBFRO CC[N@@+]1(C)CC[C@@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)C1 ZINC000253795027 717168531 /nfs/dbraw/zinc/16/85/31/717168531.db2.gz YOHJVOJFKXCILN-NNWRFLSQSA-N 1 0 324.444 3.244 1 5 DGBFRO C[N+](C)(CCOc1ccc2ccc(=O)oc2c1)Cc1ccccc1 ZINC000299818032 717180958 /nfs/dbraw/zinc/18/09/58/717180958.db2.gz JUJDCVTVMGQGHI-UHFFFAOYSA-N 1 0 324.400 3.448 1 5 DGBFRO COc1cc(C[C@H](C)[N+](C)(C)C)c(OC)cc1Br ZINC000028005909 717115282 /nfs/dbraw/zinc/11/52/82/717115282.db2.gz VHNHSLNBQRAAPY-JTQLQIEISA-N 1 0 317.247 3.104 1 5 DGBFRO Cc1cc(=O)oc2cc(OCC[N@@+]3(C)CCCC[C@H]3C)ccc12 ZINC000299818151 717180928 /nfs/dbraw/zinc/18/09/28/717180928.db2.gz OGOIRXVFBVWSNB-FOIQADDNSA-N 1 0 316.421 3.499 1 5 DGBFRO C[C@H](CO)[NH2+]Cc1ccc2oc3ccc(Cl)cc3c(=O)c2c1 ZINC000095591026 185381943 /nfs/dbraw/zinc/38/19/43/185381943.db2.gz ZNIQTOARIRNGEN-SNVBAGLBSA-N 1 0 317.772 3.070 1 5 DGBFRO O=[N+]([O-])c1ccc(-c2cc([C@H]3C[C@H]4CC[C@@H]3[NH2+]4)cnc2F)cc1 ZINC000028381871 182522589 /nfs/dbraw/zinc/52/25/89/182522589.db2.gz VYBKMQYOOUBJRG-XPKDYRNWSA-N 1 0 313.332 3.404 1 5 DGBFRO Cc1nc2c(OCc3ccccc3)cccn2c1C[N+](C)(C)C ZINC000040525946 183091917 /nfs/dbraw/zinc/09/19/17/183091917.db2.gz ZMGNROPVPPMCHX-UHFFFAOYSA-N 1 0 310.421 3.428 1 5 DGBFRO