smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCc1cccc(C[NH+]2CCOCC2)c1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000038831638 558816895 /nfs/dbraw/zinc/81/68/95/558816895.db2.gz AZRCGSAIKQFNSE-UHFFFAOYSA-N 2 1 407.558 3.435 40 0 HGABMP Cc1ccccc1C[NH+]1CCC(C(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)CC1 ZINC000038831203 558816711 /nfs/dbraw/zinc/81/67/11/558816711.db2.gz DVHWBNLUGGFTOI-UHFFFAOYSA-N 2 1 421.585 3.356 40 0 HGABMP Cc1ncc(C[NH+]2CCC([C@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@H+]3C)CC2)cn1 ZINC000019287206 558860838 /nfs/dbraw/zinc/86/08/38/558860838.db2.gz SSIKNOMZEAAOPT-DENIHFKCSA-N 2 1 411.525 3.095 40 0 HGABMP Cc1ncc(C[NH+]2CCC([C@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)cn1 ZINC000019287206 558860841 /nfs/dbraw/zinc/86/08/41/558860841.db2.gz SSIKNOMZEAAOPT-DENIHFKCSA-N 2 1 411.525 3.095 40 0 HGABMP C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCC([NH+]5CCCCC5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000004062994 560598275 /nfs/dbraw/zinc/59/82/75/560598275.db2.gz GQWCDWWREXSFDW-DBPOXSKKSA-N 2 1 416.606 3.222 40 0 HGABMP CN(Cc1ccccc1)C(=O)[C@@H]1C[N@@H+](C)CC2(CC[NH+](Cc3cccs3)CC2)O1 ZINC000306138312 568900175 /nfs/dbraw/zinc/90/01/75/568900175.db2.gz RUSUXJBPGQUOLS-NRFANRHFSA-N 2 1 413.587 3.072 40 0 HGABMP Oc1ccc(-c2n[nH]cc2C[NH+]2CCC3(CC2)Nc2ccccc2C2=[NH+]CCN23)cc1 ZINC000072327158 558933801 /nfs/dbraw/zinc/93/38/01/558933801.db2.gz KOZBQRYVCSQUFM-UHFFFAOYSA-N 2 1 414.513 3.262 40 0 HGABMP CCN1CC[C@@]2(C[N@@H+](Cc3cccnc3)CC23CC[NH+](Cc2ccc(C)o2)CC3)C1=O ZINC000096036465 559090282 /nfs/dbraw/zinc/09/02/82/559090282.db2.gz KYAVASLBWTXPKB-RUZDIDTESA-N 2 1 422.573 3.320 40 0 HGABMP Cc1cccc(Nc2cc(C)[nH+]c(C3CC[NH+](CCC(=O)N4CCOCC4)CC3)c2)n1 ZINC000257219506 568781872 /nfs/dbraw/zinc/78/18/72/568781872.db2.gz DHAJFSQBABGRKZ-UHFFFAOYSA-N 2 1 423.561 3.265 40 0 HGABMP Cc1[nH+]ccn1[C@@H]1CCCC[C@@H](N(C)C(=O)c2ccc(C[NH+]3CCCC3)cc2)[C@H]1O ZINC000257277101 568797463 /nfs/dbraw/zinc/79/74/63/568797463.db2.gz NWJRBKGUWDSKCA-DNVJHFABSA-N 2 1 410.562 3.404 40 0 HGABMP CN(Cc1ccccc1)C(=O)[C@H]1C[N@@H+](C)CC2(CC[NH+](Cc3ccsc3)CC2)O1 ZINC000306142885 568904453 /nfs/dbraw/zinc/90/44/53/568904453.db2.gz XNEVTIWUYVHCAQ-OAQYLSRUSA-N 2 1 413.587 3.072 40 0 HGABMP Cc1ccc(C[NH+]2CCC(C(=O)NCc3ccc(C[NH+]4CCOCC4)cc3)CC2)cc1 ZINC000038831243 558816705 /nfs/dbraw/zinc/81/67/05/558816705.db2.gz XHEQFPXMCCOWJJ-UHFFFAOYSA-N 2 1 421.585 3.356 40 0 HGABMP Cc1ncsc1C[NH+]1CCC2(CC1)C[N@H+](C)Cc1nnc(-c3ccc(F)cc3)n12 ZINC000306133601 568895673 /nfs/dbraw/zinc/89/56/73/568895673.db2.gz MQOVKYVZBWQWTI-UHFFFAOYSA-N 2 1 412.538 3.286 40 0 HGABMP Cc1ncsc1C[NH+]1CCC2(CC1)C[N@@H+](C)Cc1nnc(-c3ccc(F)cc3)n12 ZINC000306133601 568895676 /nfs/dbraw/zinc/89/56/76/568895676.db2.gz MQOVKYVZBWQWTI-UHFFFAOYSA-N 2 1 412.538 3.286 40 0 HGABMP Cc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3C[NH2+]C2CC[NH+](C)CC2)n1 ZINC000022936328 291242359 /nfs/dbraw/zinc/24/23/59/291242359.db2.gz MUJQNNQSCZBRDF-WWNPGLIZSA-N 2 1 405.590 3.314 40 0 biogenic,in-vitro HGABMP CCN1CC[C@@]2(C[N@@H+](Cc3cccnc3)CC23CC[NH+](Cc2ccsc2)CC3)C1=O ZINC000096036459 559090307 /nfs/dbraw/zinc/09/03/07/559090307.db2.gz FWXLTCGITMORMU-XMMPIXPASA-N 2 1 424.614 3.480 40 0 HGABMP C[NH+]1CCN(C(=O)C[C@@H]2CC3(CC[NH+](Cc4cccnc4)CC3)c3ccccc32)CC1 ZINC000096052943 559092699 /nfs/dbraw/zinc/09/26/99/559092699.db2.gz RJDOUYJJISJQQG-JOCHJYFZSA-N 2 1 418.585 3.267 40 0 HGABMP Cc1[nH+]ccn1-c1cccc([C@H]2CCCN2C(=O)c2cccc(OCC[NH+](C)C)c2)n1 ZINC000257278903 568798215 /nfs/dbraw/zinc/79/82/15/568798215.db2.gz OEDGQJPQOMBTJQ-JOCHJYFZSA-N 2 1 419.529 3.493 40 0 HGABMP COc1ccc(-c2nnc3n2C2(CC[NH+](Cc4ccsc4)CC2)C[N@@H+](C)C3)cc1 ZINC000306133226 568895400 /nfs/dbraw/zinc/89/54/00/568895400.db2.gz MFTGEWDFNNVUHE-UHFFFAOYSA-N 2 1 409.559 3.452 40 0 HGABMP COc1ccc(-c2nnc3n2C2(CC[NH+](Cc4ccsc4)CC2)C[N@H+](C)C3)cc1 ZINC000306133226 568895402 /nfs/dbraw/zinc/89/54/02/568895402.db2.gz MFTGEWDFNNVUHE-UHFFFAOYSA-N 2 1 409.559 3.452 40 0 HGABMP C[N@H+](Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCCCC2)no1)Cc1ccccc1 ZINC000015673539 291235676 /nfs/dbraw/zinc/23/56/76/291235676.db2.gz GEMHQDJDZNKZDH-VXKWHMMOSA-N 2 1 424.589 3.477 40 0 biogenic,in-vitro HGABMP C[N@@H+](Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCCCC2)no1)Cc1ccccc1 ZINC000015673539 291235680 /nfs/dbraw/zinc/23/56/80/291235680.db2.gz GEMHQDJDZNKZDH-VXKWHMMOSA-N 2 1 424.589 3.477 40 0 biogenic,in-vitro HGABMP CC[N@@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CC[NH+](Cc1nccs1)CC3 ZINC000096036316 559089931 /nfs/dbraw/zinc/08/99/31/559089931.db2.gz VZTLVFDUHGEFGW-PGRDOPGGSA-N 2 1 402.608 3.080 40 0 HGABMP CC[N@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CC[NH+](Cc1nccs1)CC3 ZINC000096036316 559089933 /nfs/dbraw/zinc/08/99/33/559089933.db2.gz VZTLVFDUHGEFGW-PGRDOPGGSA-N 2 1 402.608 3.080 40 0 HGABMP CCN1CC[C@@]2(C[N@@H+](Cc3cccnc3)CC23CC[NH+](Cc2cccs2)CC3)C1=O ZINC000096036455 559090370 /nfs/dbraw/zinc/09/03/70/559090370.db2.gz OEBKTKIJEKZZCR-XMMPIXPASA-N 2 1 424.614 3.480 40 0 HGABMP C[NH+]1CCN(c2ccc(NC(=O)[C@H]3CCC[N@@H+](Cc4ccc(F)cc4)C3)cc2)CC1 ZINC000096627718 559111765 /nfs/dbraw/zinc/11/17/65/559111765.db2.gz AOXCHFOIRZBGRD-FQEVSTJZSA-N 2 1 410.537 3.428 40 0 HGABMP Cc1ncc(C[NH+]2CCC([C@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@H+]3C)CC2)cn1 ZINC000019287204 558860893 /nfs/dbraw/zinc/86/08/93/558860893.db2.gz SSIKNOMZEAAOPT-SIKLNZKXSA-N 2 1 411.525 3.095 40 0 HGABMP Cc1ncc(C[NH+]2CCC([C@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)cn1 ZINC000019287204 558860894 /nfs/dbraw/zinc/86/08/94/558860894.db2.gz SSIKNOMZEAAOPT-SIKLNZKXSA-N 2 1 411.525 3.095 40 0 HGABMP C[NH+]1CCN(C(=O)C[C@H]2CC3(CC[NH+](Cc4cccnc4)CC3)c3ccccc32)CC1 ZINC000096052944 559092763 /nfs/dbraw/zinc/09/27/63/559092763.db2.gz RJDOUYJJISJQQG-QFIPXVFZSA-N 2 1 418.585 3.267 40 0 HGABMP CC(C)[N@H+]1CCOC[C@@]2(CC[C@H](C[NH2+]CC3CC[NH+](Cc4ccccc4)CC3)O2)C1 ZINC000248157329 568747638 /nfs/dbraw/zinc/74/76/38/568747638.db2.gz JEFKPHAOILDNGR-JWQCQUIFSA-N 3 1 415.622 3.147 40 0 HGABMP Cc1ccccc1C[NH+]1CCC(C(=O)NCc2cccc(C[NH+]3CCOCC3)c2)CC1 ZINC000038831209 558816733 /nfs/dbraw/zinc/81/67/33/558816733.db2.gz OWVWJCYBMTVDHB-UHFFFAOYSA-N 2 1 421.585 3.356 40 0 HGABMP O=C(NCc1cccc(C[NH+]2CCOCC2)c1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000038831189 558816775 /nfs/dbraw/zinc/81/67/75/558816775.db2.gz VOXYARQBNLCVRU-UHFFFAOYSA-N 2 1 407.558 3.047 40 0 HGABMP COc1ccc(C[NH+]2CCC3(CC[C@@]4(C(=O)N5CCCC5)C[N@@H+](C)C[C@@H]34)CC2)cc1 ZINC000096036303 559090001 /nfs/dbraw/zinc/09/00/01/559090001.db2.gz SAUCLZOVGMRBTI-WIOPSUGQSA-N 2 1 411.590 3.242 40 0 HGABMP Cc1cc(-c2cnc(N3CC[NH+](C)CC3)nc2C2CC[NH+](Cc3ccco3)CC2)on1 ZINC000019123249 558844007 /nfs/dbraw/zinc/84/40/07/558844007.db2.gz RSZOYMQOAQOFLM-UHFFFAOYSA-N 2 1 422.533 3.164 40 0 HGABMP Cc1[nH+]ccn1-c1cccc([C@@H]2CCCN2C(=O)c2ccc(OCC[NH+](C)C)cc2)n1 ZINC000257251745 568790724 /nfs/dbraw/zinc/79/07/24/568790724.db2.gz JSBCNQOAAPTHGD-QFIPXVFZSA-N 2 1 419.529 3.493 40 0 HGABMP CC(C)C[NH+]1CCC2(CCC[N@H+](Cc3nccs3)[C@@H]2CNC(=O)C2CC2)CC1 ZINC000306127632 568890474 /nfs/dbraw/zinc/89/04/74/568890474.db2.gz GDXJSFRYOADKRI-LJQANCHMSA-N 2 1 404.624 3.372 40 0 HGABMP CC(C)C[NH+]1CCC2(CCC[N@@H+](Cc3nccs3)[C@@H]2CNC(=O)C2CC2)CC1 ZINC000306127632 568890476 /nfs/dbraw/zinc/89/04/76/568890476.db2.gz GDXJSFRYOADKRI-LJQANCHMSA-N 2 1 404.624 3.372 40 0 HGABMP Cc1ccc(CNC(=O)[C@@H]2C[N@H+](C)CC3(CC[NH+](Cc4ccsc4)CC3)O2)cc1 ZINC000306140267 568902099 /nfs/dbraw/zinc/90/20/99/568902099.db2.gz UOOSANJXGHRVCO-NRFANRHFSA-N 2 1 413.587 3.038 40 0 HGABMP COc1ccc(-c2nnc3n2C2(CC[NH+](Cc4scnc4C)CC2)C[N@@H+](C)C3)cc1 ZINC000306142558 568904255 /nfs/dbraw/zinc/90/42/55/568904255.db2.gz XDHLQZFZKLSSQN-UHFFFAOYSA-N 2 1 424.574 3.155 40 0 HGABMP COc1ccc(-c2nnc3n2C2(CC[NH+](Cc4scnc4C)CC2)C[N@H+](C)C3)cc1 ZINC000306142558 568904256 /nfs/dbraw/zinc/90/42/56/568904256.db2.gz XDHLQZFZKLSSQN-UHFFFAOYSA-N 2 1 424.574 3.155 40 0 HGABMP O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000009887216 557850644 /nfs/dbraw/zinc/85/06/44/557850644.db2.gz UBWSOIHNJYBUGI-UHFFFAOYSA-N 2 1 407.558 3.435 40 0 HGABMP C[NH+]1CCN(C(=O)C[C@@H]2CC3(CC[NH+](Cc4ccoc4)CC3)c3ccccc32)CC1 ZINC000096052925 559092750 /nfs/dbraw/zinc/09/27/50/559092750.db2.gz UUIFXWNEIAITLX-OAQYLSRUSA-N 2 1 407.558 3.465 40 0 HGABMP C[N@@H+](Cc1cccc(OCC[NH+]2CCCCC2)c1)C[C@@]1(O)CCN(c2ccccn2)C1 ZINC000585270667 559116515 /nfs/dbraw/zinc/11/65/15/559116515.db2.gz AMIDBHGUPAPOKG-VWLOTQADSA-N 2 1 424.589 3.020 40 0 HGABMP Cc1[nH+]ccn1-c1cccc([C@@H]2CCCN2C(=O)c2cccc(OCC[NH+](C)C)c2)n1 ZINC000257278904 568798240 /nfs/dbraw/zinc/79/82/40/568798240.db2.gz OEDGQJPQOMBTJQ-QFIPXVFZSA-N 2 1 419.529 3.493 40 0 HGABMP Cc1cccc(C[N@@H+]2CCC[C@H](N3C(=O)NC4(CC[NH+](CC(C)C)CC4)C3=O)C2)c1 ZINC000019699765 569347011 /nfs/dbraw/zinc/34/70/11/569347011.db2.gz PKJQJJHHZLHHQJ-NRFANRHFSA-N 2 1 412.578 3.206 40 0 HGABMP CCN1CC[C@]2(C[N@@H+](Cc3cccnc3)CC23CC[NH+](Cc2ccco2)CC3)C1=O ZINC000096036452 559090136 /nfs/dbraw/zinc/09/01/36/559090136.db2.gz ODKNXYJSYWTXCH-DEOSSOPVSA-N 2 1 408.546 3.011 40 0 HGABMP CCN1CC[C@@]2(C[N@@H+](Cc3cccnc3)CC23CC[NH+](Cc2ccco2)CC3)C1=O ZINC000096036453 559090300 /nfs/dbraw/zinc/09/03/00/559090300.db2.gz ODKNXYJSYWTXCH-XMMPIXPASA-N 2 1 408.546 3.011 40 0 HGABMP COc1cc(C[N@@H+](C)C[C@@H](O)COC2CCCCC2)ccc1OCCC[NH+](C)C ZINC000585272420 559118054 /nfs/dbraw/zinc/11/80/54/559118054.db2.gz KQMVXTIGSBCUOE-HXUWFJFHSA-N 2 1 408.583 3.168 40 0 HGABMP COc1ccc(-c2nnc3n2C2(CC[NH+](Cc4ccc(C)o4)CC2)C[N@@H+](C)C3)cc1 ZINC000306135071 568897011 /nfs/dbraw/zinc/89/70/11/568897011.db2.gz OHAATVLFHBGIPM-UHFFFAOYSA-N 2 1 407.518 3.292 40 0 HGABMP COc1ccc(-c2nnc3n2C2(CC[NH+](Cc4ccc(C)o4)CC2)C[N@H+](C)C3)cc1 ZINC000306135071 568897014 /nfs/dbraw/zinc/89/70/14/568897014.db2.gz OHAATVLFHBGIPM-UHFFFAOYSA-N 2 1 407.518 3.292 40 0 HGABMP Cc1ncc(C[NH+]2CCC([C@@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@H+]3C)CC2)cn1 ZINC000036734293 558801160 /nfs/dbraw/zinc/80/11/60/558801160.db2.gz SSIKNOMZEAAOPT-KNQAVFIVSA-N 2 1 411.525 3.095 40 0 HGABMP Cc1ncc(C[NH+]2CCC([C@@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)cn1 ZINC000036734293 558801162 /nfs/dbraw/zinc/80/11/62/558801162.db2.gz SSIKNOMZEAAOPT-KNQAVFIVSA-N 2 1 411.525 3.095 40 0 HGABMP CN(CC[NH+](C)C)c1nc(-c2ccccn2)nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000072339918 558938697 /nfs/dbraw/zinc/93/86/97/558938697.db2.gz MBBWKGYMOOZNEA-UHFFFAOYSA-N 2 1 402.546 3.095 40 0 HGABMP CN(CC[NH+](C)C)c1nc(-c2ccccn2)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000072339918 558938701 /nfs/dbraw/zinc/93/87/01/558938701.db2.gz MBBWKGYMOOZNEA-UHFFFAOYSA-N 2 1 402.546 3.095 40 0 HGABMP Cc1ccc(CNC(=O)[C@@H]2C[N@H+](C)CC3(CC[NH+](Cc4cccs4)CC3)O2)cc1 ZINC000306140634 568902356 /nfs/dbraw/zinc/90/23/56/568902356.db2.gz UZHXBMZSLKDDBM-NRFANRHFSA-N 2 1 413.587 3.038 40 0 HGABMP CN(Cc1ccccc1)C(=O)[C@@H]1C[N@@H+](C)CC2(CC[NH+](Cc3ccsc3)CC2)O1 ZINC000306142884 568904474 /nfs/dbraw/zinc/90/44/74/568904474.db2.gz XNEVTIWUYVHCAQ-NRFANRHFSA-N 2 1 413.587 3.072 40 0 HGABMP CCN1CC[C@]2(C[N@@H+](Cc3cccnc3)CC23CC[NH+](Cc2ccsc2)CC3)C1=O ZINC000096036458 559090338 /nfs/dbraw/zinc/09/03/38/559090338.db2.gz FWXLTCGITMORMU-DEOSSOPVSA-N 2 1 424.614 3.480 40 0 HGABMP O=C(CCc1cccnc1)N1C[C@H]2C[NH+](C3CC[NH+](Cc4ccccc4)CC3)C[C@@H]2C1 ZINC000096245528 559105205 /nfs/dbraw/zinc/10/52/05/559105205.db2.gz HLAUECMPDRJKBI-DNQXCXABSA-N 2 1 418.585 3.069 40 0 HGABMP Cc1ccsc1C[NH+]1CCC2(CC1)C[N@H+](C)C[C@H](C(=O)NCc1cccs1)O2 ZINC000306144667 568906166 /nfs/dbraw/zinc/90/61/66/568906166.db2.gz ZLQCLSNNLGUNKE-GOSISDBHSA-N 2 1 419.616 3.100 40 0 HGABMP Cc1ccsc1C[NH+]1CCC2(CC1)C[N@@H+](C)C[C@H](C(=O)NCc1cccs1)O2 ZINC000306144667 568906167 /nfs/dbraw/zinc/90/61/67/568906167.db2.gz ZLQCLSNNLGUNKE-GOSISDBHSA-N 2 1 419.616 3.100 40 0 HGABMP Cc1[nH+]ccn1CCNC(=O)C1(Cc2cccc([C@@H]3CCC[N@@H+](C)C3)c2)CCOCC1 ZINC000072372227 558959506 /nfs/dbraw/zinc/95/95/06/558959506.db2.gz PXRPVMGNJULMHG-HSZRJFAPSA-N 2 1 424.589 3.156 40 0 HGABMP Cc1[nH+]ccn1CCNC(=O)C1(Cc2cccc([C@@H]3CCC[N@H+](C)C3)c2)CCOCC1 ZINC000072372227 558959508 /nfs/dbraw/zinc/95/95/08/558959508.db2.gz PXRPVMGNJULMHG-HSZRJFAPSA-N 2 1 424.589 3.156 40 0 HGABMP CCN1CC[C@@]2(C[N@@H+](Cc3cccnc3)CC23CC[NH+](Cc2ccoc2)CC3)C1=O ZINC000096036457 559090290 /nfs/dbraw/zinc/09/02/90/559090290.db2.gz ZKYZCIXRMVRZRH-XMMPIXPASA-N 2 1 408.546 3.011 40 0 HGABMP COc1ccc(C[N@H+]2Cc3ccccc3C3(CC[NH+](CC(=O)N(C)C)CC3)C2)cc1 ZINC000096242427 559103942 /nfs/dbraw/zinc/10/39/42/559103942.db2.gz KJXCQCOOSLOKQM-UHFFFAOYSA-N 2 1 407.558 3.133 40 0 HGABMP C[NH+]1CCN(C(=O)C[C@H]2CC3(CC[NH+](Cc4ccncc4)CC3)c3ccccc32)CC1 ZINC000096052946 559092786 /nfs/dbraw/zinc/09/27/86/559092786.db2.gz PPMBBXHBSPQWDT-QFIPXVFZSA-N 2 1 418.585 3.267 40 0 HGABMP Cc1[nH+]ccn1-c1cccc([C@H]2CCCN2C(=O)c2ccccc2OCC[NH+](C)C)n1 ZINC000257249157 568790108 /nfs/dbraw/zinc/79/01/08/568790108.db2.gz JHAKNGWPGAMZAV-OAQYLSRUSA-N 2 1 419.529 3.493 40 0 HGABMP CN(C)c1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3C[N@@H+](C)Cc2ccccc2)cc1 ZINC000067870691 291235452 /nfs/dbraw/zinc/23/54/52/291235452.db2.gz ACSNIGXLJCJPEW-SONWIMMPSA-N 2 1 420.601 3.325 40 0 biogenic,in-vitro HGABMP COc1ccc(CN2c3ccccc3O[C@H]3C[C@@H](C2=O)[N@H+](C2CCN(C)CC2)C3)cc1 ZINC000096111883 291239856 /nfs/dbraw/zinc/23/98/56/291239856.db2.gz MRPSMBGLWKHNPA-GMAHTHKFSA-N 2 1 421.541 3.158 40 0 biogenic,in-vitro HGABMP CCN1CC[C@]2(C[N@@H+](Cc3cccnc3)CC23CC[NH+](Cc2ccoc2)CC3)C1=O ZINC000096036456 559090217 /nfs/dbraw/zinc/09/02/17/559090217.db2.gz ZKYZCIXRMVRZRH-DEOSSOPVSA-N 2 1 408.546 3.011 40 0 HGABMP c1cnc(N2CC3(C[NH+](CC4CC4)C3)[C@]3(C2)CCC[N@@H+](Cc2cccnc2)CC3)nc1 ZINC000306128485 568891339 /nfs/dbraw/zinc/89/13/39/568891339.db2.gz HBLCPUOXTDCUIZ-XMMPIXPASA-N 2 1 418.589 3.076 40 0 HGABMP Cc1ccsc1C[NH+]1CCC2(CC1)C[N@H+](C)C[C@@H](C(=O)NCc1cccs1)O2 ZINC000306144668 568906041 /nfs/dbraw/zinc/90/60/41/568906041.db2.gz ZLQCLSNNLGUNKE-SFHVURJKSA-N 2 1 419.616 3.100 40 0 HGABMP Cc1ccsc1C[NH+]1CCC2(CC1)C[N@@H+](C)C[C@@H](C(=O)NCc1cccs1)O2 ZINC000306144668 568906043 /nfs/dbraw/zinc/90/60/43/568906043.db2.gz ZLQCLSNNLGUNKE-SFHVURJKSA-N 2 1 419.616 3.100 40 0 HGABMP C[NH+]1CCN(C(=O)C[C@H]2CC3(CC[NH+](Cc4ccccn4)CC3)c3ccccc32)CC1 ZINC000096052942 559092791 /nfs/dbraw/zinc/09/27/91/559092791.db2.gz MIIXEGRINMIQGT-NRFANRHFSA-N 2 1 418.585 3.267 40 0 HGABMP Cc1[nH+]ccn1-c1cccc([C@@H]2CCCN2C(=O)c2ccccc2OCC[NH+](C)C)n1 ZINC000257249156 568790114 /nfs/dbraw/zinc/79/01/14/568790114.db2.gz JHAKNGWPGAMZAV-NRFANRHFSA-N 2 1 419.529 3.493 40 0 HGABMP Cc1[nH+]ccn1-c1cccc([C@H]2CCCN2C(=O)c2ccc(OCC[NH+](C)C)cc2)n1 ZINC000257251744 568790718 /nfs/dbraw/zinc/79/07/18/568790718.db2.gz JSBCNQOAAPTHGD-JOCHJYFZSA-N 2 1 419.529 3.493 40 0 HGABMP C[N@@H+]1Cc2nnc(-c3cccs3)n2C2(CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000306124170 568887283 /nfs/dbraw/zinc/88/72/83/568887283.db2.gz BIEZRSAVDWXYBJ-UHFFFAOYSA-N 2 1 423.542 3.172 40 0 HGABMP C[N@H+]1Cc2nnc(-c3cccs3)n2C2(CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000306124170 568887285 /nfs/dbraw/zinc/88/72/85/568887285.db2.gz BIEZRSAVDWXYBJ-UHFFFAOYSA-N 2 1 423.542 3.172 40 0 HGABMP CN(Cc1ccccc1)C(=O)[C@H]1C[N@@H+](C)CC2(CC[NH+](Cc3cccs3)CC2)O1 ZINC000306138313 568900032 /nfs/dbraw/zinc/90/00/32/568900032.db2.gz RUSUXJBPGQUOLS-OAQYLSRUSA-N 2 1 413.587 3.072 40 0 HGABMP O=c1[nH]c(C2CC[NH+](Cc3ccncc3)CC2)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000019372315 558879476 /nfs/dbraw/zinc/87/94/76/558879476.db2.gz KEHXFBUXVRLVNR-UHFFFAOYSA-N 2 1 415.541 3.103 40 0 HGABMP O=C(CCc1cccnc1)N1C[C@@H]2C[N@H+](C3CC[NH+](Cc4ccccc4)CC3)C[C@@H]2C1 ZINC000096245526 559105059 /nfs/dbraw/zinc/10/50/59/559105059.db2.gz HLAUECMPDRJKBI-PSWAGMNNSA-N 2 1 418.585 3.069 40 0 HGABMP O=C(CCc1cccnc1)N1C[C@@H]2C[N@@H+](C3CC[NH+](Cc4ccccc4)CC3)C[C@@H]2C1 ZINC000096245526 559105062 /nfs/dbraw/zinc/10/50/62/559105062.db2.gz HLAUECMPDRJKBI-PSWAGMNNSA-N 2 1 418.585 3.069 40 0 HGABMP Cc1cccc(C[N@@H+]2CCC[C@@H](N3C(=O)NC4(CC[NH+](CC(C)C)CC4)C3=O)C2)c1 ZINC000019699764 569347080 /nfs/dbraw/zinc/34/70/80/569347080.db2.gz PKJQJJHHZLHHQJ-OAQYLSRUSA-N 2 1 412.578 3.206 40 0 HGABMP Cc1[nH+]ccn1CCNC(=O)C1(Cc2cccc([C@H]3CCC[N@@H+](C)C3)c2)CCOCC1 ZINC000072372228 558959518 /nfs/dbraw/zinc/95/95/18/558959518.db2.gz PXRPVMGNJULMHG-QHCPKHFHSA-N 2 1 424.589 3.156 40 0 HGABMP Cc1[nH+]ccn1CCNC(=O)C1(Cc2cccc([C@H]3CCC[N@H+](C)C3)c2)CCOCC1 ZINC000072372228 558959519 /nfs/dbraw/zinc/95/95/19/558959519.db2.gz PXRPVMGNJULMHG-QHCPKHFHSA-N 2 1 424.589 3.156 40 0 HGABMP CCN1CC[C@]2(C[N@@H+](Cc3cccnc3)CC23CC[NH+](Cc2ccc(C)o2)CC3)C1=O ZINC000096036464 559090249 /nfs/dbraw/zinc/09/02/49/559090249.db2.gz KYAVASLBWTXPKB-VWLOTQADSA-N 2 1 422.573 3.320 40 0 HGABMP C[NH+]1CCN(C(=O)C[C@@H]2CC3(CC[NH+](Cc4ccccn4)CC3)c3ccccc32)CC1 ZINC000096052941 559092714 /nfs/dbraw/zinc/09/27/14/559092714.db2.gz MIIXEGRINMIQGT-OAQYLSRUSA-N 2 1 418.585 3.267 40 0 HGABMP COc1cc(C[N@@H+](C)C[C@H](O)Cn2ccc3ccccc32)ccc1OCC[NH+](C)C ZINC000585271711 559117552 /nfs/dbraw/zinc/11/75/52/559117552.db2.gz GSWWIYIWQMAOCH-NRFANRHFSA-N 2 1 411.546 3.083 40 0 HGABMP COc1ccc(-c2nnc3n2C2(CC[NH+](Cc4cccs4)CC2)C[N@@H+](C)C3)cc1 ZINC000306123538 568886625 /nfs/dbraw/zinc/88/66/25/568886625.db2.gz APRMOUGOUXBFBX-UHFFFAOYSA-N 2 1 409.559 3.452 40 0 HGABMP COc1ccc(-c2nnc3n2C2(CC[NH+](Cc4cccs4)CC2)C[N@H+](C)C3)cc1 ZINC000306123538 568886627 /nfs/dbraw/zinc/88/66/27/568886627.db2.gz APRMOUGOUXBFBX-UHFFFAOYSA-N 2 1 409.559 3.452 40 0 HGABMP CC(C)C[NH+]1CCC2(CCC[N@H+](Cc3nccs3)[C@H]2CNC(=O)C2CC2)CC1 ZINC000306127631 568890468 /nfs/dbraw/zinc/89/04/68/568890468.db2.gz GDXJSFRYOADKRI-IBGZPJMESA-N 2 1 404.624 3.372 40 0 HGABMP CC(C)C[NH+]1CCC2(CCC[N@@H+](Cc3nccs3)[C@H]2CNC(=O)C2CC2)CC1 ZINC000306127631 568890470 /nfs/dbraw/zinc/89/04/70/568890470.db2.gz GDXJSFRYOADKRI-IBGZPJMESA-N 2 1 404.624 3.372 40 0 HGABMP Cc1cccc(C[N@@H+]2CCC[C@@]3(CN(c4ncccn4)CC34C[NH+](C(C)C)C4)CC2)n1 ZINC000306132977 568895022 /nfs/dbraw/zinc/89/50/22/568895022.db2.gz LXZKPPKYGPRXPW-DEOSSOPVSA-N 2 1 420.605 3.383 40 0 HGABMP CC(C)C[NH2+]C[C@H]1O[C@H](Cc2cc(C[N@H+](C)Cc3ccccc3)on2)CC[C@@H]1O ZINC000096268987 291232594 /nfs/dbraw/zinc/23/25/94/291232594.db2.gz BNWCCMPGPZTKTM-ACIOBRDBSA-N 2 1 401.551 3.003 40 0 biogenic,in-vitro HGABMP CC(C)C[NH2+]C[C@H]1O[C@H](Cc2cc(C[N@@H+](C)Cc3ccccc3)on2)CC[C@@H]1O ZINC000096268987 291232599 /nfs/dbraw/zinc/23/25/99/291232599.db2.gz BNWCCMPGPZTKTM-ACIOBRDBSA-N 2 1 401.551 3.003 40 0 biogenic,in-vitro HGABMP CC(C)c1ccc(C[N@H+]2CC[C@@]3(CC(C(=O)N4CCC([NH+](C)C)CC4)=NO3)C2)cc1 ZINC000096225683 559102502 /nfs/dbraw/zinc/10/25/02/559102502.db2.gz QJLUJDFCDCCWKG-XMMPIXPASA-N 2 1 412.578 3.083 40 0 HGABMP CC(C)C[NH+]1CCC2(Cc3nc4c(c(=O)n3C2)C[N@@H+](Cc2ccccc2)CC4)CC1 ZINC000306141816 568903250 /nfs/dbraw/zinc/90/32/50/568903250.db2.gz WHCPQEATYXGFHI-UHFFFAOYSA-N 2 1 406.574 3.096 40 0 HGABMP COc1ccc([C@H]2C[N@@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)CCC[NH3+])C[C@@H]32)cc1 ZINC000585172765 559068932 /nfs/dbraw/zinc/06/89/32/559068932.db2.gz PKCICCROMAIEOA-WXFUMESZSA-N 2 1 407.558 3.251 40 0 HGABMP CC(C)c1ccc(C[N@H+]2CC[C@]3(CC(C(=O)N4CCC([NH+](C)C)CC4)=NO3)C2)cc1 ZINC000096225682 559102516 /nfs/dbraw/zinc/10/25/16/559102516.db2.gz QJLUJDFCDCCWKG-DEOSSOPVSA-N 2 1 412.578 3.083 40 0 HGABMP c1cnc(N2CC3(C[NH+](CC4CC4)C3)[C@@]3(C2)CCC[N@@H+](Cc2cccnc2)CC3)nc1 ZINC000306128484 568891420 /nfs/dbraw/zinc/89/14/20/568891420.db2.gz HBLCPUOXTDCUIZ-DEOSSOPVSA-N 2 1 418.589 3.076 40 0 HGABMP O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000038831183 558816765 /nfs/dbraw/zinc/81/67/65/558816765.db2.gz QTUGXMIVLFGRKW-UHFFFAOYSA-N 2 1 407.558 3.047 40 0 HGABMP COc1ccc(C[NH+]2CCC3(CC2)C[N@H+](C)Cc2nnc(-c4cccs4)n23)cc1 ZINC000306124658 568887651 /nfs/dbraw/zinc/88/76/51/568887651.db2.gz BWACFMQVQWEGKY-UHFFFAOYSA-N 2 1 409.559 3.452 40 0 HGABMP COc1ccc(C[NH+]2CCC3(CC2)C[N@@H+](C)Cc2nnc(-c4cccs4)n23)cc1 ZINC000306124658 568887652 /nfs/dbraw/zinc/88/76/52/568887652.db2.gz BWACFMQVQWEGKY-UHFFFAOYSA-N 2 1 409.559 3.452 40 0 HGABMP Cc1ccc(CNC(=O)[C@H]2C[N@H+](C)CC3(CC[NH+](Cc4cccs4)CC3)O2)cc1 ZINC000306140635 568902298 /nfs/dbraw/zinc/90/22/98/568902298.db2.gz UZHXBMZSLKDDBM-OAQYLSRUSA-N 2 1 413.587 3.038 40 0 HGABMP Cc1ccc(C[NH+]2CCC(C(=O)NCc3cccc(C[NH+]4CCOCC4)c3)CC2)cc1 ZINC000038831249 558816666 /nfs/dbraw/zinc/81/66/66/558816666.db2.gz NZQATYDRECBBNM-UHFFFAOYSA-N 2 1 421.585 3.356 40 0 HGABMP C[NH+](C)C[C@@H]1C[N@@H+](Cc2cccc3cccnc32)C[C@H]1c1ccnc(N2CCCC2)n1 ZINC000019583334 558937839 /nfs/dbraw/zinc/93/78/39/558937839.db2.gz FGRWGOCCHCXLRZ-FGZHOGPDSA-N 2 1 416.573 3.402 40 0 HGABMP C[NH+]1CCN(c2ccc(NC(=O)[C@@H]3CCC[N@@H+](Cc4ccc(F)cc4)C3)cc2)CC1 ZINC000096627717 559111690 /nfs/dbraw/zinc/11/16/90/559111690.db2.gz AOXCHFOIRZBGRD-HXUWFJFHSA-N 2 1 410.537 3.428 40 0 HGABMP C[N@@H+](Cc1cccc(OCC[NH+]2CCCCC2)c1)C[C@]1(O)CCN(c2ccccn2)C1 ZINC000585270663 559116488 /nfs/dbraw/zinc/11/64/88/559116488.db2.gz AMIDBHGUPAPOKG-RUZDIDTESA-N 2 1 424.589 3.020 40 0 HGABMP O=C(CCc1cccnc1)N1C[C@@H]2C[NH+](C3CC[NH+](Cc4ccccc4)CC3)C[C@H]2C1 ZINC000096245527 559105030 /nfs/dbraw/zinc/10/50/30/559105030.db2.gz HLAUECMPDRJKBI-ZEQRLZLVSA-N 2 1 418.585 3.069 40 0 HGABMP Cc1ncc(C[NH+]2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@H+]3C)CC2)cn1 ZINC000036734291 558801232 /nfs/dbraw/zinc/80/12/32/558801232.db2.gz SSIKNOMZEAAOPT-UGKGYDQZSA-N 2 1 411.525 3.095 40 0 HGABMP Cc1ncc(C[NH+]2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)cn1 ZINC000036734291 558801233 /nfs/dbraw/zinc/80/12/33/558801233.db2.gz SSIKNOMZEAAOPT-UGKGYDQZSA-N 2 1 411.525 3.095 40 0 HGABMP Cc1cccc(C[NH+]2CCC(C(=O)NCc3ccc(C[NH+]4CCOCC4)cc3)CC2)c1 ZINC000038831223 558816715 /nfs/dbraw/zinc/81/67/15/558816715.db2.gz MYJNFISKPCAUEF-UHFFFAOYSA-N 2 1 421.585 3.356 40 0 HGABMP C[NH+]1CCN(C(=O)C[C@@H]2CC3(CC[NH+](Cc4ccncc4)CC3)c3ccccc32)CC1 ZINC000096052945 559092732 /nfs/dbraw/zinc/09/27/32/559092732.db2.gz PPMBBXHBSPQWDT-JOCHJYFZSA-N 2 1 418.585 3.267 40 0 HGABMP COc1cc(C[NH2+]CCC[NH+](C)C)cc(Br)c1OCc1cccnc1 ZINC000006871417 560747640 /nfs/dbraw/zinc/74/76/40/560747640.db2.gz BQZDINYFJDVNHC-UHFFFAOYSA-N 2 1 408.340 3.473 40 0 HGABMP CC(C)[N@H+]1CCc2c(=O)[nH]c(C3CC[NH+](Cc4cccc(F)c4F)CC3)nc2C1 ZINC000019448516 558887332 /nfs/dbraw/zinc/88/73/32/558887332.db2.gz XDVRKYNTFMCCDB-UHFFFAOYSA-N 2 1 402.489 3.194 40 0 HGABMP COc1cc(C[N@@H+](C)C[C@@H](O)Cn2ccc3ccccc32)ccc1OCC[NH+](C)C ZINC000585271720 559117706 /nfs/dbraw/zinc/11/77/06/559117706.db2.gz GSWWIYIWQMAOCH-OAQYLSRUSA-N 2 1 411.546 3.083 40 0 HGABMP O=c1[nH]c(C2CC[NH+](Cc3ccccn3)CC2)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000019372311 558879515 /nfs/dbraw/zinc/87/95/15/558879515.db2.gz RXGNMMWEZALCQZ-UHFFFAOYSA-N 2 1 415.541 3.103 40 0 HGABMP C[NH+]1CCN(C(=O)C[C@H]2CC3(CC[NH+](Cc4ccco4)CC3)c3ccccc32)CC1 ZINC000096052922 559092727 /nfs/dbraw/zinc/09/27/27/559092727.db2.gz QQYAQVRSHMAXRI-FQEVSTJZSA-N 2 1 407.558 3.465 40 0 HGABMP C[NH+]1CCN(C(=O)C[C@H]2CC3(CC[NH+](Cc4ccoc4)CC3)c3ccccc32)CC1 ZINC000096052926 559092796 /nfs/dbraw/zinc/09/27/96/559092796.db2.gz UUIFXWNEIAITLX-NRFANRHFSA-N 2 1 407.558 3.465 40 0 HGABMP COc1cc(C[N@@H+](C)C[C@H](O)COC2CCCCC2)ccc1OCCC[NH+](C)C ZINC000585272411 559118014 /nfs/dbraw/zinc/11/80/14/559118014.db2.gz KQMVXTIGSBCUOE-FQEVSTJZSA-N 2 1 408.583 3.168 40 0 HGABMP Cc1cccc(C[N@@H+]2CCC[C@]3(CN(c4ncccn4)CC34C[NH+](C(C)C)C4)CC2)n1 ZINC000306132978 568895170 /nfs/dbraw/zinc/89/51/70/568895170.db2.gz LXZKPPKYGPRXPW-XMMPIXPASA-N 2 1 420.605 3.383 40 0 HGABMP Cc1ccc(CNC(=O)[C@H]2C[N@H+](C)CC3(CC[NH+](Cc4ccsc4)CC3)O2)cc1 ZINC000306140268 568902004 /nfs/dbraw/zinc/90/20/04/568902004.db2.gz UOOSANJXGHRVCO-OAQYLSRUSA-N 2 1 413.587 3.038 40 0 HGABMP Cc1cccc(C[NH+]2CCC(C(=O)NCc3cccc(C[NH+]4CCOCC4)c3)CC2)c1 ZINC000038831229 558816752 /nfs/dbraw/zinc/81/67/52/558816752.db2.gz MODCVDBRVRAVHM-UHFFFAOYSA-N 2 1 421.585 3.356 40 0 HGABMP O=c1[nH]c(C2CC[NH+](Cc3cccnc3)CC2)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000019372313 558879546 /nfs/dbraw/zinc/87/95/46/558879546.db2.gz CUUZPGDAHNNORS-UHFFFAOYSA-N 2 1 415.541 3.103 40 0 HGABMP CCN1CC[C@]2(C[N@@H+](Cc3cccnc3)CC23CC[NH+](Cc2cccs2)CC3)C1=O ZINC000096036454 559090348 /nfs/dbraw/zinc/09/03/48/559090348.db2.gz OEBKTKIJEKZZCR-DEOSSOPVSA-N 2 1 424.614 3.480 40 0 HGABMP C[NH+]1CCN(C(=O)C[C@@H]2CC3(CC[NH+](Cc4ccco4)CC3)c3ccccc32)CC1 ZINC000096052921 559092687 /nfs/dbraw/zinc/09/26/87/559092687.db2.gz QQYAQVRSHMAXRI-HXUWFJFHSA-N 2 1 407.558 3.465 40 0 HGABMP