smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1c2cc(NC(C)=O)ccc2S/C1=C/c1ccc2cc(OC)ccc2[n+]1CC ZINC000000780099 569321820 /nfs/dbraw/zinc/32/18/20/569321820.db2.gz UWXGHUIJYSXLNP-UHFFFAOYSA-O 1 0 420.558 5.045 40 10 HKCBRO CCN1c2ccc(NC(C)=O)cc2S/C1=C/c1ccc2cc(OC)ccc2[n+]1CC ZINC000000904967 560545094 /nfs/dbraw/zinc/54/50/94/560545094.db2.gz LBZAEXMPQMJQRO-UHFFFAOYSA-O 1 0 420.558 5.045 40 10 HKCBRO CCCC1(O)[C@@H](C)[C@H](c2ccc(N(C)C)cc2)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]1C ZINC000001299189 560556691 /nfs/dbraw/zinc/55/66/91/560556691.db2.gz KSIZUTVDJYRPBL-KDTOMHBFSA-N 1 0 409.618 5.008 40 10 HKCBRO CC[NH+](CC)Cc1cc(Nc2c3[nH]c4ccccc4c3nc3ccccc32)ccc1O ZINC000001631689 557277562 /nfs/dbraw/zinc/27/75/62/557277562.db2.gz MAHWWRJECIXNCN-UHFFFAOYSA-N 1 0 410.521 6.160 40 10 HKCBRO CC[NH+](CC)Cc1cc(Nc2c3c(nc4ccccc42)c2ccccc2n3C)ccc1O ZINC000001631690 557277472 /nfs/dbraw/zinc/27/74/72/557277472.db2.gz RUZNUFSUWSRIHK-UHFFFAOYSA-N 1 0 424.548 6.171 40 10 in-vivo HKCBRO O=c1c(=Cc2ccc(Cl)cc2Cl)sc2[s+]cc(-c3ccc(O)c(O)c3)n12 ZINC000001636006 557277659 /nfs/dbraw/zinc/27/76/59/557277659.db2.gz MOZHDYKDVPQSDL-SOFYXZRVSA-O 1 0 423.322 5.208 40 10 HKCBRO O=c1c(=Cc2ccc(Cl)cc2)sc2[s+]cc(-c3cccc([N+](=O)[O-])c3)n12 ZINC000001636166 557277821 /nfs/dbraw/zinc/27/78/21/557277821.db2.gz FHCJBAWEUMKLHQ-PXNMLYILSA-N 1 0 401.876 5.051 40 10 HKCBRO CN(C)c1ccc(/C=C/c2cc3scc(-c4ccccc4)[n+]3c3ccccc23)cc1 ZINC000001653699 557278925 /nfs/dbraw/zinc/27/89/25/557278925.db2.gz ZDQMZCAKMDOMTN-UHFFFAOYSA-N 1 0 407.562 6.543 40 10 HKCBRO CC(C)(c1ccccc1)c1cc(C[NH+]2CCCCC2)c([O-])c(C[NH+]2CCCCC2)c1 ZINC000001670263 569143945 /nfs/dbraw/zinc/14/39/45/569143945.db2.gz YXOUVYWIPMJZHD-UHFFFAOYSA-N 1 0 406.614 5.690 40 10 HKCBRO Oc1ccc2ccccc2c1C[NH+](Cc1c(O)ccc2ccccc21)C1CCCCC1 ZINC000001679504 557280194 /nfs/dbraw/zinc/28/01/94/557280194.db2.gz WEUJGAHGBPEZIT-UHFFFAOYSA-N 1 0 411.545 6.739 40 10 in-vitro HKCBRO CC(C)(C)c1ccc(O)c(C[NH+](Cc2cc(C(C)(C)C)ccc2O)C2CCCCC2)c1 ZINC000001679626 557280208 /nfs/dbraw/zinc/28/02/08/557280208.db2.gz KLGRWWNBLUHQPB-UHFFFAOYSA-N 1 0 423.641 7.028 40 10 in-vitro HKCBRO CC(C)(C)c1ccc(O)c(C[N@H+](Cc2c(O)ccc3ccccc32)C2CCCCC2)c1 ZINC000001681078 557280426 /nfs/dbraw/zinc/28/04/26/557280426.db2.gz DCXFQOGCYSVVMB-UHFFFAOYSA-N 1 0 417.593 6.883 40 10 in-vitro HKCBRO CCCC[NH+](CCCC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000001683244 557280323 /nfs/dbraw/zinc/28/03/23/557280323.db2.gz GQIRBPMFKDRVPW-UHFFFAOYSA-N 1 0 411.977 6.740 40 10 HKCBRO O=C(c1ccccc1)c1cc(C[NH+](C2CCCCC2)C2CCCCC2)c([O-])cc1O ZINC000001701307 557281747 /nfs/dbraw/zinc/28/17/47/557281747.db2.gz NUFTWVIZQJXPHZ-UHFFFAOYSA-N 1 0 407.554 5.796 40 10 HKCBRO Cc1c2c(cc3c1CC[NH+]=C3c1ccc(Cl)cc1)c1ccccc1n2C[C@H]1CO1 ZINC000001729133 557283279 /nfs/dbraw/zinc/28/32/79/557283279.db2.gz CALLVHDAMPYWCK-SFHVURJKSA-N 1 0 400.909 5.549 40 10 HKCBRO CC[NH+](CC)Cc1cc(C(C)(C)CC(C)(C)C)cc(C(C)(C)CC(C)(C)C)c1O ZINC000001729535 557283290 /nfs/dbraw/zinc/28/32/90/557283290.db2.gz UJJMQKYEIMKJBA-UHFFFAOYSA-N 1 0 403.695 7.662 40 10 HKCBRO COc1cc2c(C)c[n+]3cc4cc5c(ccc(OC)c5OC)cc4cc3c2cc1OC ZINC000001859418 557292318 /nfs/dbraw/zinc/29/23/18/557292318.db2.gz DNJISZQYBWDTJI-UHFFFAOYSA-N 1 0 414.481 5.228 40 10 HKCBRO CCCC1(O)[C@H](C)[C@@H](c2ccc(N(C)C)cc2)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]1C ZINC000002303877 560559487 /nfs/dbraw/zinc/55/94/87/560559487.db2.gz KSIZUTVDJYRPBL-NWDWJUPMSA-N 1 0 409.618 5.008 40 10 HKCBRO CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2Cc2ccccc2F)cc1 ZINC000002426225 560559985 /nfs/dbraw/zinc/55/99/85/560559985.db2.gz DGFBEHNNOLINPG-RNXOBYDBSA-N 1 0 410.577 5.540 40 10 HKCBRO C[N+](C)(C)c1cccc(NN=c2c(=O)ccc(=NNc3cccc([N+](=O)[O-])c3)c2=O)c1 ZINC000003846901 557500544 /nfs/dbraw/zinc/50/05/44/557500544.db2.gz ADJDXUVGQYCEMO-UHFFFAOYSA-O 1 0 421.437 6.034 40 10 HKCBRO CCCC1(O)[C@@H](C)[C@@H](c2ccc(N(C)C)cc2)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]1C ZINC000004331777 568418343 /nfs/dbraw/zinc/41/83/43/568418343.db2.gz KSIZUTVDJYRPBL-CWGXUGAXSA-N 1 0 409.618 5.008 40 10 HKCBRO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3cc(C(C)C)c(O)cc3C)c2c1 ZINC000004366520 557547584 /nfs/dbraw/zinc/54/75/84/557547584.db2.gz MIOFGYQKSYDPBN-UHFFFAOYSA-N 1 0 406.913 6.931 40 10 HKCBRO CCCC[N@H+](CC)CCCCCCCCCCN1CCCc2cc(OC)ccc21 ZINC000004366809 132275797 /nfs/dbraw/zinc/27/57/97/132275797.db2.gz VFMRXYQTDRTCFR-UHFFFAOYSA-N 1 0 402.667 6.691 40 10 HKCBRO CCCCC[N@H+](CCC)CCCCCCCCCN1CCCc2cc(OC)ccc21 ZINC000004366810 535023118 /nfs/dbraw/zinc/02/31/18/535023118.db2.gz DBXUVVWGQGLGIG-UHFFFAOYSA-N 1 0 416.694 7.081 40 10 HKCBRO CCCN1c2ccccc2C(C)(C)/C1=C\C=C\C1=[N+](CCC)c2ccccc2C1(C)C ZINC000004521457 557563387 /nfs/dbraw/zinc/56/33/87/557563387.db2.gz FYFRDVQMVBTFEX-UHFFFAOYSA-N 1 0 413.629 7.121 40 10 HKCBRO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3cc(OC)cc4cccnc43)c2c1 ZINC000004522404 557563347 /nfs/dbraw/zinc/56/33/47/557563347.db2.gz XZHCLCKXRJSPJS-UHFFFAOYSA-N 1 0 415.880 6.350 40 10 HKCBRO CCCN1c2ccc(C)cc2S/C1=C\c1ccc2ccc(OC)cc2[n+]1CCC ZINC000004535115 560608343 /nfs/dbraw/zinc/60/83/43/560608343.db2.gz AGVODCCUYHMBHQ-UHFFFAOYSA-N 1 0 405.587 6.175 40 10 HKCBRO CCOC(=O)c1c(C)n(-c2cccc(C)c2)c2ccc(O)c(C[NH+]3CCCCC3)c21 ZINC000004622703 557573567 /nfs/dbraw/zinc/57/35/67/557573567.db2.gz VXYNUZLGAZMRFC-UHFFFAOYSA-N 1 0 406.526 5.116 40 10 HKCBRO CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c(OC)c1 ZINC000004773062 557596633 /nfs/dbraw/zinc/59/66/33/557596633.db2.gz BTBDLQXPXJJZGX-UHFFFAOYSA-N 1 0 421.522 5.292 40 10 HKCBRO CC[NH+](CC)Cc1cc(Nc2c3ccccc3nc3c(OC)cccc32)ccc1O ZINC000004830962 557603898 /nfs/dbraw/zinc/60/38/98/557603898.db2.gz JCCXAKAPPHNLOS-UHFFFAOYSA-N 1 0 401.510 5.688 40 10 HKCBRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(C)c2[nH+]c2c(C)cccc12 ZINC000005008965 557625193 /nfs/dbraw/zinc/62/51/93/557625193.db2.gz KOEPPEZDOONMCQ-UHFFFAOYSA-N 1 0 421.522 5.129 40 10 HKCBRO CCCN1c2ccc(NC(C)=O)cc2S/C1=C\c1ccc2ccccc2[n+]1CC ZINC000005027452 560623834 /nfs/dbraw/zinc/62/38/34/560623834.db2.gz LBYZZNPYRRUONZ-UHFFFAOYSA-O 1 0 404.559 5.426 40 10 HKCBRO Cc1c2c(cc3c1CC[NH+]=C3c1ccc(Cl)cc1)c1ccccc1n2C[C@@H]1CO1 ZINC000005103603 557636659 /nfs/dbraw/zinc/63/66/59/557636659.db2.gz CALLVHDAMPYWCK-GOSISDBHSA-N 1 0 400.909 5.549 40 10 HKCBRO Cc1oc2ccc(O)c(C[N@@H+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c2c1C(=O)NC1CCCC1 ZINC000005182760 569323390 /nfs/dbraw/zinc/32/33/90/569323390.db2.gz MGIYBGODLWDRRL-QYBDOPJKSA-N 1 0 424.585 5.520 40 10 HKCBRO CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2Cc2ccccc2F)cc1 ZINC000005219412 568442737 /nfs/dbraw/zinc/44/27/37/568442737.db2.gz DGFBEHNNOLINPG-AFESJLNVSA-N 1 0 410.577 5.540 40 10 HKCBRO CCn1c2ccccc2c2cc(NN=C3C=C(N)C=C(C[NH+](CC)CC)C3=O)ccc21 ZINC000005390348 557650299 /nfs/dbraw/zinc/65/02/99/557650299.db2.gz BORCZSNPOIESBR-BYYHNAKLSA-N 1 0 415.541 6.359 40 10 HKCBRO CC[NH+](CC)Cc1cc(Nc2nc(/C=C\c3ccccc3)nc3ccccc32)ccc1O ZINC000005390435 557650288 /nfs/dbraw/zinc/65/02/88/557650288.db2.gz PWTUOKSHPUZXPN-VKAVYKQESA-N 1 0 424.548 6.091 40 10 HKCBRO CCn1c2ccccc2c2cc(NN=C3C=C(C[NH+](C)C)C(=O)c4ncccc43)ccc21 ZINC000005464857 557655438 /nfs/dbraw/zinc/65/54/38/557655438.db2.gz WXNHXZXYKKIGFS-ZQHSETAFSA-N 1 0 423.520 6.545 40 10 HKCBRO CC[NH+](CC)Cc1cc(Nc2nc(/C=C/c3ccccc3)nc3ccccc32)ccc1O ZINC000005499423 568445667 /nfs/dbraw/zinc/44/56/67/568445667.db2.gz PWTUOKSHPUZXPN-SAPNQHFASA-N 1 0 424.548 6.091 40 10 HKCBRO NC(=[NH2+])c1ccc(NN=C2c3ccccc3C=C(C(=O)Nc3ccccc3)C2=O)cc1 ZINC000005519276 557659453 /nfs/dbraw/zinc/65/94/53/557659453.db2.gz XLJUNSXIULBDTE-ZQHSETAFSA-N 1 0 409.449 5.497 40 10 in-vivo HKCBRO CC[NH+](CC)CC1=CC(=NNc2ccc([N+](=O)[O-])c(OC)c2)c2ccccc2C1=O ZINC000005572994 557662590 /nfs/dbraw/zinc/66/25/90/557662590.db2.gz IFMGYFMIGCMIIE-WCWDXBQESA-N 1 0 408.458 5.719 40 10 HKCBRO CCCCCC[NH2+]CCCNc1c2cc(OC)ccc2nc2cccc([N+](=O)[O-])c21 ZINC000005782634 557674098 /nfs/dbraw/zinc/67/40/98/557674098.db2.gz ULFUFZLCZTZFOI-UHFFFAOYSA-N 1 0 410.518 5.277 40 10 HKCBRO O=c1c(=Cc2ccc(Cl)cc2Cl)sc2[s+]cc(-c3ccc(O)c(O)c3)n12 ZINC000005851651 557677520 /nfs/dbraw/zinc/67/75/20/557677520.db2.gz MOZHDYKDVPQSDL-OMCISZLKSA-O 1 0 423.322 5.208 40 10 HKCBRO CCCC1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]1C ZINC000008836008 569390445 /nfs/dbraw/zinc/39/04/45/569390445.db2.gz KSIZUTVDJYRPBL-OTZYSICVSA-N 1 0 409.618 5.008 40 10 HKCBRO COc1ccc(-c2cc([C@@H]3CCCCC[N@@H+]3Cc3ccccc3O)no2)cc1OC ZINC000012185648 558344898 /nfs/dbraw/zinc/34/48/98/558344898.db2.gz NRUOHKKVUUNMGI-FQEVSTJZSA-N 1 0 408.498 5.182 40 10 HKCBRO COc1ccc(-c2cc([C@H]3CCCCC[N@@H+]3Cc3ccccc3O)no2)cc1OC ZINC000012185651 558344916 /nfs/dbraw/zinc/34/49/16/558344916.db2.gz NRUOHKKVUUNMGI-HXUWFJFHSA-N 1 0 408.498 5.182 40 10 HKCBRO COc1ccc(C2([NH2+]Cc3ccc(OC)c(Cc4c(C)noc4C)c3)CCCC2)cc1 ZINC000012293034 558365955 /nfs/dbraw/zinc/36/59/55/558365955.db2.gz OXIIFQQRVXIMFQ-UHFFFAOYSA-N 1 0 420.553 5.459 40 10 HKCBRO COc1ccc(C2([NH2+]Cc3ccc(OC)c(Cn4nc(C)cc4C)c3)CCCC2)cc1 ZINC000012328312 558383525 /nfs/dbraw/zinc/38/35/25/558383525.db2.gz SCJCKJVXXNBBNE-UHFFFAOYSA-N 1 0 419.569 5.125 40 10 HKCBRO NC(=[NH2+])c1ccc(NN=C2c3ccccc3C=C(C(=O)Nc3ccccc3)C2=O)cc1 ZINC000017140350 558823740 /nfs/dbraw/zinc/82/37/40/558823740.db2.gz XLJUNSXIULBDTE-ZIADKAODSA-N 1 0 409.449 5.497 40 10 HKCBRO O=c1c(=Cc2ccc(Cl)cc2)sc2[s+]cc(-c3cccc([N+](=O)[O-])c3)n12 ZINC000017221938 558825957 /nfs/dbraw/zinc/82/59/57/558825957.db2.gz FHCJBAWEUMKLHQ-LZYBPNLTSA-N 1 0 401.876 5.051 40 10 HKCBRO CN(CCc1cc[n+](C)cc1)c1ccc(/N=N/c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000017994145 558829462 /nfs/dbraw/zinc/82/94/62/558829462.db2.gz IZFKOVYOKHMXIS-WCWDXBQESA-N 1 0 410.885 5.167 40 10 HKCBRO CN(CCc1cc[n+](C)cc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000018028773 558829795 /nfs/dbraw/zinc/82/97/95/558829795.db2.gz DUIJBGCMPXIBJJ-WCWDXBQESA-N 1 0 410.885 5.167 40 10 HKCBRO Cc1cc(NN=C2C(=O)C=Cc3ccccc32)ccc1N=Nc1cccc([N+](C)(C)C)c1 ZINC000018057365 558830246 /nfs/dbraw/zinc/83/02/46/558830246.db2.gz FZIVLAIWGJAHRT-UHFFFAOYSA-O 1 0 424.528 7.881 40 10 HKCBRO CC(=O)Nc1ccc(N=Nc2ccc([N+](=O)Nc3ccc(NC(C)=O)cc3)cc2)cc1 ZINC000018066373 558830454 /nfs/dbraw/zinc/83/04/54/558830454.db2.gz BRIVSOJUIFMMLK-COGCMUBNSA-N 1 0 416.441 5.945 40 10 HKCBRO COc1ccc2nc(/N=N/c3ccc(N(C)CCc4cc[n+](C)cc4)cc3)sc2c1 ZINC000018100219 558831150 /nfs/dbraw/zinc/83/11/50/558831150.db2.gz LMFNMZMMAMVZGN-OCEACIFDSA-N 1 0 418.546 5.224 40 10 HKCBRO CCN(CCc1cc[n+](C)cc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000018211708 558833707 /nfs/dbraw/zinc/83/37/07/558833707.db2.gz SRYQUKDZKJGQGZ-OCOZRVBESA-N 1 0 424.912 5.557 40 10 HKCBRO CCc1nccn1Cc1cc(C[NH2+]C2(c3ccccc3OC)CCCC2)ccc1OC ZINC000019523667 558904938 /nfs/dbraw/zinc/90/49/38/558904938.db2.gz BGWIHIZDHSROOM-UHFFFAOYSA-N 1 0 419.569 5.070 40 10 HKCBRO COc1ccc(C[NH2+]C2(c3ccccc3F)CCCC2)cc1Cn1nc(C)cc1C ZINC000019574436 558932058 /nfs/dbraw/zinc/93/20/58/558932058.db2.gz YMQRBZUPCAODKT-UHFFFAOYSA-N 1 0 407.533 5.255 40 10 HKCBRO COc1ccc(C[NH2+]C2(c3ccccc3F)CCCC2)cc1Cc1c(C)noc1C ZINC000019581021 558936597 /nfs/dbraw/zinc/93/65/97/558936597.db2.gz SGAUJVZMYYXHRL-UHFFFAOYSA-N 1 0 408.517 5.589 40 10 HKCBRO Oc1c([C@H](c2ccccn2)[NH+]2CCC(Cc3ccccc3)CC2)ccc2cccnc21 ZINC000020192753 558756213 /nfs/dbraw/zinc/75/62/13/558756213.db2.gz ULORUORGDZBJQX-AREMUKBSSA-N 1 0 409.533 5.380 40 10 HKCBRO Oc1c([C@@H](c2ccccn2)[NH+]2CCC(Cc3ccccc3)CC2)ccc2cccnc21 ZINC000020192756 558756171 /nfs/dbraw/zinc/75/61/71/558756171.db2.gz ULORUORGDZBJQX-SANMLTNESA-N 1 0 409.533 5.380 40 10 HKCBRO Cc1c(CN2CC[NH+](C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 ZINC000022445591 568747644 /nfs/dbraw/zinc/74/76/44/568747644.db2.gz YWZIODCWLMCMMW-UHFFFAOYSA-N 1 0 414.380 5.507 40 10 HKCBRO Cc1ccccc1N1C[C@](O)(c2ccc(C3CCCCC3)cc2)[N+]2=C1SCCC2 ZINC000027525024 569363743 /nfs/dbraw/zinc/36/37/43/569363743.db2.gz YRGQECUUQQNXPN-VWLOTQADSA-N 1 0 407.603 5.213 40 10 HKCBRO Cc1ccccc1N1C[C@@](O)(c2ccc(C3CCCCC3)cc2)[N+]2=C1SCCC2 ZINC000027525026 569363657 /nfs/dbraw/zinc/36/36/57/569363657.db2.gz YRGQECUUQQNXPN-RUZDIDTESA-N 1 0 407.603 5.213 40 10 HKCBRO CCc1ccc(N2C[C@](O)(c3ccc(C4CCCCC4)cc3)[N+]3=C2SCCC3)cc1 ZINC000027525097 569363715 /nfs/dbraw/zinc/36/37/15/569363715.db2.gz QPABLKIOLIKHIB-SANMLTNESA-N 1 0 421.630 5.467 40 10 HKCBRO CCc1ccc(N2C[C@@](O)(c3ccc(C4CCCCC4)cc3)[N+]3=C2SCCC3)cc1 ZINC000027525099 569363719 /nfs/dbraw/zinc/36/37/19/569363719.db2.gz QPABLKIOLIKHIB-AREMUKBSSA-N 1 0 421.630 5.467 40 10 HKCBRO Cc1cc(C[N@H+](CCCn2ccnc2)Cc2cccc(F)c2)ccc1N1CCCC1 ZINC000043277727 524668751 /nfs/dbraw/zinc/66/87/51/524668751.db2.gz TVJCRGCVBODKMC-UHFFFAOYSA-N 1 0 406.549 5.023 40 10 HKCBRO C[C@@H](NC(=O)C1CC[NH+](Cc2ccccc2)CC1)c1ccc(N2CCC(C)CC2)cc1 ZINC000044853976 525068262 /nfs/dbraw/zinc/06/82/62/525068262.db2.gz YMXCQIXSBZJUDF-JOCHJYFZSA-N 1 0 419.613 5.012 40 10 HKCBRO C[C@H](NC(=O)C1CC[NH+](Cc2ccccc2)CC1)c1ccc(N2CCC(C)CC2)cc1 ZINC000044853978 524910783 /nfs/dbraw/zinc/91/07/83/524910783.db2.gz YMXCQIXSBZJUDF-QFIPXVFZSA-N 1 0 419.613 5.012 40 10 HKCBRO C[C@@H](NC(=O)c1ccc(C[NH+]2CCCC2)cc1)c1ccc(N2CCC(C)CC2)cc1 ZINC000044854066 525323230 /nfs/dbraw/zinc/32/32/30/525323230.db2.gz IHUUVQSTCWFJDV-OAQYLSRUSA-N 1 0 405.586 5.010 40 10 HKCBRO C[C@H](NC(=O)c1ccc(C[NH+]2CCCC2)cc1)c1ccc(N2CCC(C)CC2)cc1 ZINC000044854068 525210495 /nfs/dbraw/zinc/21/04/95/525210495.db2.gz IHUUVQSTCWFJDV-NRFANRHFSA-N 1 0 405.586 5.010 40 10 HKCBRO C[C@@H](NC(=O)c1ccc(C[NH+]2CCCCC2)cc1)c1ccc(N2CCC(C)CC2)cc1 ZINC000044854070 525324410 /nfs/dbraw/zinc/32/44/10/525324410.db2.gz QLKRPEYUXPNZIT-JOCHJYFZSA-N 1 0 419.613 5.400 40 10 HKCBRO C[C@H](NC(=O)c1ccc(C[NH+]2CCCCC2)cc1)c1ccc(N2CCC(C)CC2)cc1 ZINC000044854072 525210857 /nfs/dbraw/zinc/21/08/57/525210857.db2.gz QLKRPEYUXPNZIT-QFIPXVFZSA-N 1 0 419.613 5.400 40 10 HKCBRO C[C@@H](NC(=O)C1CC[NH+](Cc2ccccc2)CC1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000044854938 525068843 /nfs/dbraw/zinc/06/88/43/525068843.db2.gz KWCGUNFXMMHCHU-FGZHOGPDSA-N 1 0 419.613 5.012 40 10 HKCBRO C[C@@H](NC(=O)C1CC[NH+](Cc2ccccc2)CC1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000044854939 569360765 /nfs/dbraw/zinc/36/07/65/569360765.db2.gz KWCGUNFXMMHCHU-FCHUYYIVSA-N 1 0 419.613 5.012 40 10 HKCBRO C[C@@H](NC(=O)c1ccc(C[NH+]2CCCC2)cc1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000044854982 525323419 /nfs/dbraw/zinc/32/34/19/525323419.db2.gz QRULUJQEAMSRMI-NHCUHLMSSA-N 1 0 405.586 5.010 40 10 HKCBRO C[C@@H](NC(=O)c1ccc(C[NH+]2CCCC2)cc1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000044854983 569360821 /nfs/dbraw/zinc/36/08/21/569360821.db2.gz QRULUJQEAMSRMI-LEWJYISDSA-N 1 0 405.586 5.010 40 10 HKCBRO C[C@@H](NC(=O)c1ccc(C[NH+]2CCCCC2)cc1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000044854984 525323649 /nfs/dbraw/zinc/32/36/49/525323649.db2.gz DZNBYVSKCQXRNN-FGZHOGPDSA-N 1 0 419.613 5.400 40 10 HKCBRO C[C@@H](NC(=O)c1ccc(C[NH+]2CCCCC2)cc1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000044854985 569360823 /nfs/dbraw/zinc/36/08/23/569360823.db2.gz DZNBYVSKCQXRNN-FCHUYYIVSA-N 1 0 419.613 5.400 40 10 HKCBRO O=C1/C(=C/c2ccc(Cl)cc2Cl)SC(=S)N1C[NH+]1CCCCCC1 ZINC000049946876 569038853 /nfs/dbraw/zinc/03/88/53/569038853.db2.gz ICKNZMQOKFNKBU-DHDCSXOGSA-N 1 0 401.384 5.028 40 10 HKCBRO Cc1cccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]Cc4ccccc4O)C=C3C)nc21 ZINC000077262181 291290568 /nfs/dbraw/zinc/29/05/68/291290568.db2.gz KQRYMPYFRPEGEB-VABKMULXSA-N 1 0 417.597 5.764 40 10 biogenic,in-vitro HKCBRO Cc1cc(Cl)cc(C[N@H+](Cc2ccccc2)Cc2c(O)ccc3ccccc32)c1O ZINC000090484381 559068607 /nfs/dbraw/zinc/06/86/07/559068607.db2.gz UEXPFINZZGEJOO-UHFFFAOYSA-N 1 0 417.936 6.415 40 10 HKCBRO Cc1cc(Cl)cc(C[NH+](Cc2ccccc2)Cc2cc(Cl)cc(C)c2O)c1O ZINC000090484385 559068697 /nfs/dbraw/zinc/06/86/97/559068697.db2.gz ZBDNFJXIJSYUAM-UHFFFAOYSA-N 1 0 416.348 6.224 40 10 HKCBRO CC1=NN(c2ccc(C)cc2C)C(=O)C1=CNc1c2ccccc2[nH+]c2ccccc21 ZINC000100931092 559141900 /nfs/dbraw/zinc/14/19/00/559141900.db2.gz RNJLDHSGNKNFFV-QNGOZBTKSA-N 1 0 406.489 5.723 40 10 HKCBRO CC[NH+](CC)CC1=CC(=NNc2ccc([N+](=O)[O-])c(OC)c2)c2ccccc2C1=O ZINC000104201543 559158913 /nfs/dbraw/zinc/15/89/13/559158913.db2.gz IFMGYFMIGCMIIE-VHXPQNKSSA-N 1 0 408.458 5.719 40 10 HKCBRO CN(CCc1cc[n+](C)cc1)c1ccc(/N=N\c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000104205694 559158983 /nfs/dbraw/zinc/15/89/83/559158983.db2.gz IZFKOVYOKHMXIS-VHXPQNKSSA-N 1 0 410.885 5.167 40 10 HKCBRO COc1ccc2nc(/N=N\c3ccc(N(C)CCc4cc[n+](C)cc4)cc3)sc2c1 ZINC000104205736 559159007 /nfs/dbraw/zinc/15/90/07/559159007.db2.gz LMFNMZMMAMVZGN-QPLCGJKRSA-N 1 0 418.546 5.224 40 10 HKCBRO CN(CCc1cc[n+](C)cc1)c1ccc(/N=N\c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000104206983 559158977 /nfs/dbraw/zinc/15/89/77/559158977.db2.gz DUIJBGCMPXIBJJ-VHXPQNKSSA-N 1 0 410.885 5.167 40 10 HKCBRO CCN(CCc1cc[n+](C)cc1)c1ccc(/N=N\c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000104206994 559159026 /nfs/dbraw/zinc/15/90/26/559159026.db2.gz SRYQUKDZKJGQGZ-IZHYLOQSSA-N 1 0 424.912 5.557 40 10 HKCBRO CCn1c2ccccc2c2cc(NN=C3C=C(N)C=C(C[NH+](CC)CC)C3=O)ccc21 ZINC000104208602 559158995 /nfs/dbraw/zinc/15/89/95/559158995.db2.gz BORCZSNPOIESBR-DQSJHHFOSA-N 1 0 415.541 6.359 40 10 HKCBRO CCn1c2ccccc2c2cc(NN=C3C=C(C[NH+](C)C)C(=O)c4ncccc43)ccc21 ZINC000104226098 559159189 /nfs/dbraw/zinc/15/91/89/559159189.db2.gz WXNHXZXYKKIGFS-ZIADKAODSA-N 1 0 423.520 6.545 40 10 HKCBRO C[C@H](NC(=O)c1ccc(C[NH+]2CCCC2)cc1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000218610626 568482480 /nfs/dbraw/zinc/48/24/80/568482480.db2.gz QRULUJQEAMSRMI-RTWAWAEBSA-N 1 0 405.586 5.010 40 10 HKCBRO C[C@H](NC(=O)c1ccc(C[NH+]2CCCCC2)cc1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000218612441 568482524 /nfs/dbraw/zinc/48/25/24/568482524.db2.gz DZNBYVSKCQXRNN-YADHBBJMSA-N 1 0 419.613 5.400 40 10 HKCBRO C[C@H](NC(=O)C1CC[NH+](Cc2ccccc2)CC1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000219404125 568491301 /nfs/dbraw/zinc/49/13/01/568491301.db2.gz KWCGUNFXMMHCHU-YADHBBJMSA-N 1 0 419.613 5.012 40 10 HKCBRO C[C@H](NC(=O)c1ccc(C[NH+]2CCCCC2)cc1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260453116 569379438 /nfs/dbraw/zinc/37/94/38/569379438.db2.gz DZNBYVSKCQXRNN-VXKWHMMOSA-N 1 0 419.613 5.400 40 10 HKCBRO C[C@H](NC(=O)c1ccc(C[NH+]2CCCC2)cc1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260455442 569379411 /nfs/dbraw/zinc/37/94/11/569379411.db2.gz QRULUJQEAMSRMI-SFTDATJTSA-N 1 0 405.586 5.010 40 10 HKCBRO C[C@H](NC(=O)C1CC[NH+](Cc2ccccc2)CC1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260577758 569379555 /nfs/dbraw/zinc/37/95/55/569379555.db2.gz KWCGUNFXMMHCHU-VXKWHMMOSA-N 1 0 419.613 5.012 40 10 HKCBRO CC(=O)Nc1ccc(N=Nc2ccc([N+](=O)Nc3ccc(NC(C)=O)cc3)cc2)cc1 ZINC000367626759 569387287 /nfs/dbraw/zinc/38/72/87/569387287.db2.gz FWZKOEGTYOIMRA-UHFFFAOYSA-O 1 0 417.449 5.456 40 10 HKCBRO