smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(F)c([C@@H]2NC(=O)CC[C@H]2NCc2ccc(C[NH+](C)C)cc2)c1 ZINC000012182560 204378846 /nfs/dbraw/zinc/37/88/46/204378846.db2.gz WCMBJSRXYQSWSR-IRLDBZIGSA-N 1 3 385.483 3.005 40 0 GGABHO Cc1ccc(OCC2(O)CCN(Cc3ccc(OCC[NH+](C)C)cc3)CC2)cc1 ZINC000585271564 570238354 /nfs/dbraw/zinc/23/83/54/570238354.db2.gz INNNHZVJMCSRLX-UHFFFAOYSA-N 1 3 398.547 3.341 40 0 GGABHO COC[C@@H]1C[N@H+](CC2CCOCC2)CC12CCN(Cc1ccsc1)CC2 ZINC000585102692 570931128 /nfs/dbraw/zinc/93/11/28/570931128.db2.gz BAWFRDZVYGLIMT-FQEVSTJZSA-N 1 3 378.582 3.335 40 0 GGABHO COC[C@@H]1C[N@@H+](CC2CCOCC2)CC12CCN(Cc1ccsc1)CC2 ZINC000585102692 570931129 /nfs/dbraw/zinc/93/11/29/570931129.db2.gz BAWFRDZVYGLIMT-FQEVSTJZSA-N 1 3 378.582 3.335 40 0 GGABHO CC(C)Oc1ccc(CN2CC[C@H](c3nn(CC[NH3+])c4ncccc34)C2)cc1 ZINC000019450568 570985061 /nfs/dbraw/zinc/98/50/61/570985061.db2.gz PMWXGDCCIXGJOX-SFHVURJKSA-N 1 3 379.508 3.167 40 0 GGABHO c1cc(OC2CCCC2)ccc1CN1CCC[C@H](c2nnc3n2CC[NH2+]CC3)C1 ZINC000019709352 571034196 /nfs/dbraw/zinc/03/41/96/571034196.db2.gz VAMBIBHRKMYJAX-IBGZPJMESA-N 1 3 395.551 3.125 40 0 GGABHO CC[N@@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1ccccn1)CC3 ZINC000096036319 571096005 /nfs/dbraw/zinc/09/60/05/571096005.db2.gz ZIIIQZBSDXKXJN-XUZZJYLKSA-N 1 3 396.579 3.018 40 0 GGABHO CC[N@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1ccccn1)CC3 ZINC000096036319 571096009 /nfs/dbraw/zinc/09/60/09/571096009.db2.gz ZIIIQZBSDXKXJN-XUZZJYLKSA-N 1 3 396.579 3.018 40 0 GGABHO CC[N@@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1cccnc1)CC3 ZINC000096036320 571096101 /nfs/dbraw/zinc/09/61/01/571096101.db2.gz ZMQCKDHVCUOYCY-XUZZJYLKSA-N 1 3 396.579 3.018 40 0 GGABHO CC[N@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1cccnc1)CC3 ZINC000096036320 571096105 /nfs/dbraw/zinc/09/61/05/571096105.db2.gz ZMQCKDHVCUOYCY-XUZZJYLKSA-N 1 3 396.579 3.018 40 0 GGABHO Cc1ccc(OCCCN2CCN(c3cc(C)nc([C@H]4CC[NH2+]C4)c3)CC2)cc1 ZINC000019739035 1399337413 /nfs/dbraw/zinc/33/74/13/1399337413.db2.gz ZDXQMKSSTPCLLB-NRFANRHFSA-N 1 3 394.563 3.366 40 0 GGABHO Cc1cc(N2CCN(Cc3cn(C)c4ccccc34)CC2)cc([C@@H]2CC[NH2+]C2)n1 ZINC000019739070 1399338107 /nfs/dbraw/zinc/33/81/07/1399338107.db2.gz QBASPNPMIAZINT-LJQANCHMSA-N 1 3 389.547 3.281 40 0 GGABHO CC1CCN(CC(=O)N(C)C2CCC3(CC2)C[NH2+]Cc2ccccc2O3)CC1 ZINC000019496851 207125234 /nfs/dbraw/zinc/12/52/34/207125234.db2.gz OOHYZIFGEWXANY-UHFFFAOYSA-N 1 3 385.552 3.040 40 0 GGABHO C[C@@H]1CCCCN1CC(=O)N(C)C1CCC2(CC1)C[NH2+]Cc1ccccc1O2 ZINC000019496327 207125963 /nfs/dbraw/zinc/12/59/63/207125963.db2.gz JKBZESPCPDSKLC-TWEIKEKHSA-N 1 3 385.552 3.183 40 0 GGABHO COc1cc(C)c(CN2CCC[C@@H](c3ncc4c(n3)CC[N@@H+](C)C4)C2)cc1C ZINC000019567327 207135811 /nfs/dbraw/zinc/13/58/11/207135811.db2.gz DOWVNUIATGWISB-GOSISDBHSA-N 1 3 380.536 3.470 40 0 GGABHO COc1cc(C)c(CN2CCC[C@@H](c3ncc4c(n3)CC[N@H+](C)C4)C2)cc1C ZINC000019567327 207135816 /nfs/dbraw/zinc/13/58/16/207135816.db2.gz DOWVNUIATGWISB-GOSISDBHSA-N 1 3 380.536 3.470 40 0 GGABHO COc1cc(C)c(CN2CCC(c3ncc4c(n3)CC[N@@H+](C)C4)CC2)cc1C ZINC000019567286 207136811 /nfs/dbraw/zinc/13/68/11/207136811.db2.gz NHJMFNRANHNOQC-UHFFFAOYSA-N 1 3 380.536 3.470 40 0 GGABHO COc1cc(C)c(CN2CCC(c3ncc4c(n3)CC[N@H+](C)C4)CC2)cc1C ZINC000019567286 207136815 /nfs/dbraw/zinc/13/68/15/207136815.db2.gz NHJMFNRANHNOQC-UHFFFAOYSA-N 1 3 380.536 3.470 40 0 GGABHO Cn1cc(C[NH+]2CCC3(CC2)CN(Cc2ccncc2)Cc2ccccc23)cn1 ZINC000096242578 208294198 /nfs/dbraw/zinc/29/41/98/208294198.db2.gz JMIZZHZESHXVGR-UHFFFAOYSA-N 1 3 387.531 3.365 40 0 GGABHO C[NH+](C)CCn1nc([C@H]2CCN(Cc3cccc(Cl)c3)C2)c2nccnc21 ZINC000072391689 222249814 /nfs/dbraw/zinc/24/98/14/222249814.db2.gz QBIKKHYCTMDTBE-INIZCTEOSA-N 1 3 384.915 3.031 40 0 GGABHO CC(C)Oc1ccc(CN2CC[C@@H](c3nn(CC[NH3+])c4ncccc34)C2)cc1 ZINC000019450566 210249495 /nfs/dbraw/zinc/24/94/95/210249495.db2.gz PMWXGDCCIXGJOX-GOSISDBHSA-N 1 3 379.508 3.167 40 0 GGABHO CC(C)Oc1ccccc1CN1CC[C@H](c2nn(CC[NH3+])c3ncccc23)C1 ZINC000019450962 210248619 /nfs/dbraw/zinc/24/86/19/210248619.db2.gz LVCJGUBDBSIPPG-SFHVURJKSA-N 1 3 379.508 3.167 40 0 GGABHO CC(C)Oc1ccccc1CN1CC[C@@H](c2nn(CC[NH3+])c3ncccc23)C1 ZINC000019450960 210247825 /nfs/dbraw/zinc/24/78/25/210247825.db2.gz LVCJGUBDBSIPPG-GOSISDBHSA-N 1 3 379.508 3.167 40 0 GGABHO CC[N@@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1ccncc1)CC3 ZINC000096036321 211294596 /nfs/dbraw/zinc/29/45/96/211294596.db2.gz ZXZAATWXWWFNEW-XUZZJYLKSA-N 1 3 396.579 3.018 40 0 GGABHO CC[N@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1ccncc1)CC3 ZINC000096036321 211294600 /nfs/dbraw/zinc/29/46/00/211294600.db2.gz ZXZAATWXWWFNEW-XUZZJYLKSA-N 1 3 396.579 3.018 40 0 GGABHO C[NH+](C)CCn1nc([C@@H]2CCN(Cc3cccc(Cl)c3)C2)c2nccnc21 ZINC000072391688 211110426 /nfs/dbraw/zinc/11/04/26/211110426.db2.gz QBIKKHYCTMDTBE-MRXNPFEDSA-N 1 3 384.915 3.031 40 0 GGABHO C[C@H](CN1CCCCC1)OC(=O)CCCCC(=O)O[C@H](C)C[NH+]1CCCCC1 ZINC000005528874 570262755 /nfs/dbraw/zinc/26/27/55/570262755.db2.gz VLUGHUSQTUQHFR-WOJBJXKFSA-N 1 3 396.572 3.382 40 0 GGABHO CC(C)N1CCOC[C@@]2(CC[C@H](C[NH2+]Cc3ccc4cc(O)ccc4c3)O2)C1 ZINC000248179010 570721852 /nfs/dbraw/zinc/72/18/52/570721852.db2.gz XJSKXYSBNLYHFT-DHIUTWEWSA-N 1 3 384.520 3.293 40 0 GGABHO COC[C@H]1C[N@H+](CC2CCOCC2)CC12CCN(Cc1ccsc1)CC2 ZINC000585102695 570931135 /nfs/dbraw/zinc/93/11/35/570931135.db2.gz BAWFRDZVYGLIMT-HXUWFJFHSA-N 1 3 378.582 3.335 40 0 GGABHO COC[C@H]1C[N@@H+](CC2CCOCC2)CC12CCN(Cc1ccsc1)CC2 ZINC000585102695 570931136 /nfs/dbraw/zinc/93/11/36/570931136.db2.gz BAWFRDZVYGLIMT-HXUWFJFHSA-N 1 3 378.582 3.335 40 0 GGABHO CC(C)[NH+]1CCC(CNC(=O)C2CCN(Cc3ccc(F)cc3)CC2)CC1 ZINC000012196112 221167095 /nfs/dbraw/zinc/16/70/95/221167095.db2.gz RSWWOGINHSISQW-UHFFFAOYSA-N 1 3 375.532 3.274 40 0 GGABHO C[N@@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1cccs1)CC3 ZINC000096036298 222372636 /nfs/dbraw/zinc/37/26/36/222372636.db2.gz BHTJWMOJOZGHLL-SIKLNZKXSA-N 1 3 387.593 3.295 40 0 GGABHO C[N@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1cccs1)CC3 ZINC000096036298 222372640 /nfs/dbraw/zinc/37/26/40/222372640.db2.gz BHTJWMOJOZGHLL-SIKLNZKXSA-N 1 3 387.593 3.295 40 0 GGABHO CN(Cc1cccc(OCC[NH+]2CCCCC2)c1)C[C@@H](O)COc1ccccc1 ZINC000257309087 570489299 /nfs/dbraw/zinc/48/92/99/570489299.db2.gz TZMOUEUEIVKEKR-JOCHJYFZSA-N 1 3 398.547 3.423 40 0 GGABHO COC[C@@H]1C[N@H+](CC2CCOCC2)CC12CCN(Cc1cccs1)CC2 ZINC000585102954 570931089 /nfs/dbraw/zinc/93/10/89/570931089.db2.gz JVKKMBPIUREIHZ-IBGZPJMESA-N 1 3 378.582 3.335 40 0 GGABHO COC[C@@H]1C[N@@H+](CC2CCOCC2)CC12CCN(Cc1cccs1)CC2 ZINC000585102954 570931091 /nfs/dbraw/zinc/93/10/91/570931091.db2.gz JVKKMBPIUREIHZ-IBGZPJMESA-N 1 3 378.582 3.335 40 0 GGABHO CC[NH+](CC)C[C@H]1CC2(CCN(Cc3ccc(OC(C)=O)c(OC)c3)CC2)O1 ZINC000306130067 570938880 /nfs/dbraw/zinc/93/88/80/570938880.db2.gz IVRPAPBWYVXWNI-LJQANCHMSA-N 1 3 390.524 3.086 40 0 GGABHO Cn1cc(CN2CCC[C@H](c3ncc4c(n3)CC[N@@H+](C)C4)C2)c2cc(F)ccc21 ZINC000019290346 570971725 /nfs/dbraw/zinc/97/17/25/570971725.db2.gz XIKLXUBUNCGTCG-INIZCTEOSA-N 1 3 393.510 3.475 40 0 GGABHO Cn1cc(CN2CCC[C@H](c3ncc4c(n3)CC[N@H+](C)C4)C2)c2cc(F)ccc21 ZINC000019290346 570971730 /nfs/dbraw/zinc/97/17/30/570971730.db2.gz XIKLXUBUNCGTCG-INIZCTEOSA-N 1 3 393.510 3.475 40 0 GGABHO COc1ccc(CN2CCC[C@@H](c3ncc4c(n3)CC[N@@H+](C)C4)C2)c(C)c1C ZINC000019577371 571012085 /nfs/dbraw/zinc/01/20/85/571012085.db2.gz LWTLWHREMLIDGK-LJQANCHMSA-N 1 3 380.536 3.470 40 0 GGABHO COc1ccc(CN2CCC[C@@H](c3ncc4c(n3)CC[N@H+](C)C4)C2)c(C)c1C ZINC000019577371 571012089 /nfs/dbraw/zinc/01/20/89/571012089.db2.gz LWTLWHREMLIDGK-LJQANCHMSA-N 1 3 380.536 3.470 40 0 GGABHO C[N@@H+]1CCc2nc([C@@H]3CCCN(CCCOc4ccc(F)cc4)C3)ncc2C1 ZINC000019590470 571018113 /nfs/dbraw/zinc/01/81/13/571018113.db2.gz QTNSZJACMOZVDH-QGZVFWFLSA-N 1 3 384.499 3.252 40 0 GGABHO C[N@H+]1CCc2nc([C@@H]3CCCN(CCCOc4ccc(F)cc4)C3)ncc2C1 ZINC000019590470 571018115 /nfs/dbraw/zinc/01/81/15/571018115.db2.gz QTNSZJACMOZVDH-QGZVFWFLSA-N 1 3 384.499 3.252 40 0 GGABHO c1ccc(-c2ccc(CN3CCC(c4nnc5n4CC[NH2+]CC5)CC3)cc2)cc1 ZINC000019709445 571034091 /nfs/dbraw/zinc/03/40/91/571034091.db2.gz CRYKOAMIEVROBV-UHFFFAOYSA-N 1 3 387.531 3.470 40 0 GGABHO Cc1ccc(OCCCN2CCN(c3cc(C)nc([C@@H]4CC[NH2+]C4)c3)CC2)cc1 ZINC000019739034 1399337151 /nfs/dbraw/zinc/33/71/51/1399337151.db2.gz ZDXQMKSSTPCLLB-OAQYLSRUSA-N 1 3 394.563 3.366 40 0 GGABHO O=C([C@@H]1CC2(CC[NH2+]CC2)Oc2ccccc21)N1CCN(C2CCCCC2)CC1 ZINC000096268116 570227426 /nfs/dbraw/zinc/22/74/26/570227426.db2.gz YBSBCLNBGRTLTA-OAQYLSRUSA-N 1 3 397.563 3.152 40 0 GGABHO C[C@]1(O)CN(Cc2ccc(OCC[NH3+])cc2)CC[C@@H]1Oc1cccc(Cl)c1 ZINC000585274539 570243777 /nfs/dbraw/zinc/24/37/77/570243777.db2.gz WFEFPURXPPGQIS-SFTDATJTSA-N 1 3 390.911 3.082 40 0 GGABHO CN(Cc1cccc(OCC[NH+]2CCCCC2)c1)C[C@H](O)COc1ccccc1 ZINC000257309088 570489487 /nfs/dbraw/zinc/48/94/87/570489487.db2.gz TZMOUEUEIVKEKR-QFIPXVFZSA-N 1 3 398.547 3.423 40 0 GGABHO O=C1CC[C@@H]([NH2+]Cc2cccn2-c2ccncc2)[C@H](c2cc(F)cc(F)c2)N1 ZINC000019341655 570977100 /nfs/dbraw/zinc/97/71/00/570977100.db2.gz PSLCNTLZUXIOBG-CTNGQTDRSA-N 1 3 382.414 3.260 40 0 GGABHO CC1CCN(CC(=O)N(C)C2CCC3(CC2)C[N@H+](C)Cc2ccccc2O3)CC1 ZINC000019496850 570989852 /nfs/dbraw/zinc/98/98/52/570989852.db2.gz LEXZMHBXDKHYAD-UHFFFAOYSA-N 1 3 399.579 3.383 40 0 GGABHO CC1CCN(CC(=O)N(C)C2CCC3(CC2)C[N@@H+](C)Cc2ccccc2O3)CC1 ZINC000019496850 570989856 /nfs/dbraw/zinc/98/98/56/570989856.db2.gz LEXZMHBXDKHYAD-UHFFFAOYSA-N 1 3 399.579 3.383 40 0 GGABHO COc1ccc(CN2CCC[C@H](c3ncc4c(n3)CC[N@@H+](C)C4)C2)c(C)c1C ZINC000019577372 571012058 /nfs/dbraw/zinc/01/20/58/571012058.db2.gz LWTLWHREMLIDGK-IBGZPJMESA-N 1 3 380.536 3.470 40 0 GGABHO COc1ccc(CN2CCC[C@H](c3ncc4c(n3)CC[N@H+](C)C4)C2)c(C)c1C ZINC000019577372 571012061 /nfs/dbraw/zinc/01/20/61/571012061.db2.gz LWTLWHREMLIDGK-IBGZPJMESA-N 1 3 380.536 3.470 40 0 GGABHO Cc1ccc(CN2CCC3(CC[C@@]4(C(=O)N(C)C)C[N@@H+](C)C[C@@H]34)CC2)s1 ZINC000096036285 571096160 /nfs/dbraw/zinc/09/61/60/571096160.db2.gz JNSHKXJRHAZWDZ-GHTZIAJQSA-N 1 3 375.582 3.069 40 0 GGABHO Cc1ccc(CN2CCC3(CC[C@@]4(C(=O)N(C)C)C[N@H+](C)C[C@@H]34)CC2)s1 ZINC000096036285 571096163 /nfs/dbraw/zinc/09/61/63/571096163.db2.gz JNSHKXJRHAZWDZ-GHTZIAJQSA-N 1 3 375.582 3.069 40 0 GGABHO CC[N@@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1ccoc1)CC3 ZINC000096062592 571098497 /nfs/dbraw/zinc/09/84/97/571098497.db2.gz KHFUGPPWBHTFFO-NZQKXSOJSA-N 1 3 385.552 3.216 40 0 GGABHO CC[N@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1ccoc1)CC3 ZINC000096062592 571098499 /nfs/dbraw/zinc/09/84/99/571098499.db2.gz KHFUGPPWBHTFFO-NZQKXSOJSA-N 1 3 385.552 3.216 40 0 GGABHO COc1cc(C)ccc1CN1CCN(c2cc(C)nc([C@H]3CC[NH2+]C3)c2)CC1 ZINC000019739037 1399337333 /nfs/dbraw/zinc/33/73/33/1399337333.db2.gz UJAVHRYOPHYDLX-IBGZPJMESA-N 1 3 380.536 3.106 40 0 GGABHO COc1cc(C)ccc1CN1CCN(c2cc(C)nc([C@@H]3CC[NH2+]C3)c2)CC1 ZINC000019739036 1399337474 /nfs/dbraw/zinc/33/74/74/1399337474.db2.gz UJAVHRYOPHYDLX-LJQANCHMSA-N 1 3 380.536 3.106 40 0 GGABHO C[C@H]1CCCCN1CC(=O)N(C)C1CCC2(CC1)C[NH2+]Cc1ccccc1O2 ZINC000019496328 207125748 /nfs/dbraw/zinc/12/57/48/207125748.db2.gz JKBZESPCPDSKLC-QRGRWYIGSA-N 1 3 385.552 3.183 40 0 GGABHO C[C@H]1CCCN(CC(=O)N(C)C2CCC3(CC2)C[NH2+]Cc2ccccc2O3)C1 ZINC000019496491 207125797 /nfs/dbraw/zinc/12/57/97/207125797.db2.gz FLZNSYCMRNNKJH-QRGRWYIGSA-N 1 3 385.552 3.040 40 0 GGABHO COc1cc(C)c(CN2CCC[C@H](c3ncc4c(n3)CC[N@@H+](C)C4)C2)cc1C ZINC000019567330 207136504 /nfs/dbraw/zinc/13/65/04/207136504.db2.gz DOWVNUIATGWISB-SFHVURJKSA-N 1 3 380.536 3.470 40 0 GGABHO COc1cc(C)c(CN2CCC[C@H](c3ncc4c(n3)CC[N@H+](C)C4)C2)cc1C ZINC000019567330 207136507 /nfs/dbraw/zinc/13/65/07/207136507.db2.gz DOWVNUIATGWISB-SFHVURJKSA-N 1 3 380.536 3.470 40 0 GGABHO COc1ccc(CN2CCC(c3ncc4c(n3)CC[N@@H+](C)C4)CC2)c(C)c1C ZINC000019577327 207138234 /nfs/dbraw/zinc/13/82/34/207138234.db2.gz FTKBOBUUYISAJD-UHFFFAOYSA-N 1 3 380.536 3.470 40 0 GGABHO COc1ccc(CN2CCC(c3ncc4c(n3)CC[N@H+](C)C4)CC2)c(C)c1C ZINC000019577327 207138238 /nfs/dbraw/zinc/13/82/38/207138238.db2.gz FTKBOBUUYISAJD-UHFFFAOYSA-N 1 3 380.536 3.470 40 0 GGABHO O=C(CN1CCC([NH+]2CCCC2)CC1)Nc1ccc(CN2CCCCC2)cc1 ZINC000019715917 207154394 /nfs/dbraw/zinc/15/43/94/207154394.db2.gz KJFKZSZLCFVMEM-UHFFFAOYSA-N 1 3 384.568 3.171 40 0 GGABHO Cc1noc(C)c1CN1CCC2(CC1)C[N@@H+]([C@H]1CCOC1)Cc1ccccc12 ZINC000096053080 208257511 /nfs/dbraw/zinc/25/75/11/208257511.db2.gz YRHXWOWUHSHCQV-FQEVSTJZSA-N 1 3 381.520 3.430 40 0 GGABHO Cc1noc(C)c1CN1CCC2(CC1)C[N@H+]([C@H]1CCOC1)Cc1ccccc12 ZINC000096053080 208257514 /nfs/dbraw/zinc/25/75/14/208257514.db2.gz YRHXWOWUHSHCQV-FQEVSTJZSA-N 1 3 381.520 3.430 40 0 GGABHO Cc1noc(C)c1CN1CCC2(CC1)C[N@@H+]([C@@H]1CCOC1)Cc1ccccc12 ZINC000096053079 208258522 /nfs/dbraw/zinc/25/85/22/208258522.db2.gz YRHXWOWUHSHCQV-HXUWFJFHSA-N 1 3 381.520 3.430 40 0 GGABHO Cc1noc(C)c1CN1CCC2(CC1)C[N@H+]([C@@H]1CCOC1)Cc1ccccc12 ZINC000096053079 208258527 /nfs/dbraw/zinc/25/85/27/208258527.db2.gz YRHXWOWUHSHCQV-HXUWFJFHSA-N 1 3 381.520 3.430 40 0 GGABHO CN(C)CC(C)(C)C[N@@H+]1C[C@@H](c2cccc(F)c2)[C@@H]2NC(=O)CCCC[C@H]21 ZINC000019712801 1399336779 /nfs/dbraw/zinc/33/67/79/1399336779.db2.gz ODWSKJZODRBEIL-ZVDOUQERSA-N 1 3 375.532 3.240 40 0 GGABHO CN(C)CC(C)(C)C[N@H+]1C[C@@H](c2cccc(F)c2)[C@@H]2NC(=O)CCCC[C@H]21 ZINC000019712801 1399336787 /nfs/dbraw/zinc/33/67/87/1399336787.db2.gz ODWSKJZODRBEIL-ZVDOUQERSA-N 1 3 375.532 3.240 40 0 GGABHO CCOc1ccccc1CN1CCC(C(=O)NCC(C)(C)C[NH+](C)C)CC1 ZINC000130656052 1416418743 /nfs/dbraw/zinc/41/87/43/1416418743.db2.gz NCBMMMSHWBHIIS-UHFFFAOYSA-N 1 3 375.557 3.001 40 0 GGABHO C[C@@H]1CCCN(CC(=O)N(C)C2CCC3(CC2)C[NH2+]Cc2ccccc2O3)C1 ZINC000019496490 210253333 /nfs/dbraw/zinc/25/33/33/210253333.db2.gz FLZNSYCMRNNKJH-TWEIKEKHSA-N 1 3 385.552 3.040 40 0 GGABHO CC(C)Oc1cccc(CN2CC[C@@H](c3nn(CC[NH3+])c4ncccc34)C2)c1 ZINC000019450816 210247776 /nfs/dbraw/zinc/24/77/76/210247776.db2.gz XQVVDKBOMSTAGG-GOSISDBHSA-N 1 3 379.508 3.167 40 0 GGABHO Cn1cc(CN2CCC[C@@H](c3ncc4c(n3)CC[N@@H+](C)C4)C2)c2cc(F)ccc21 ZINC000019290345 210237877 /nfs/dbraw/zinc/23/78/77/210237877.db2.gz XIKLXUBUNCGTCG-MRXNPFEDSA-N 1 3 393.510 3.475 40 0 GGABHO Cn1cc(CN2CCC[C@@H](c3ncc4c(n3)CC[N@H+](C)C4)C2)c2cc(F)ccc21 ZINC000019290345 210237882 /nfs/dbraw/zinc/23/78/82/210237882.db2.gz XIKLXUBUNCGTCG-MRXNPFEDSA-N 1 3 393.510 3.475 40 0 GGABHO O=C([C@H]1CC2(CC[NH2+]CC2)Oc2ccccc21)N1CCN(C2CCCCC2)CC1 ZINC000096268117 211328578 /nfs/dbraw/zinc/32/85/78/211328578.db2.gz YBSBCLNBGRTLTA-NRFANRHFSA-N 1 3 397.563 3.152 40 0 GGABHO c1cc(OC2CCCC2)ccc1CN1CCC[C@@H](c2nnc3n2CC[NH2+]CC3)C1 ZINC000019709351 210284788 /nfs/dbraw/zinc/28/47/88/210284788.db2.gz VAMBIBHRKMYJAX-LJQANCHMSA-N 1 3 395.551 3.125 40 0 GGABHO c1ccc(OC2CCCC2)c(CN2CCC(c3nnc4n3CC[NH2+]CC4)CC2)c1 ZINC000019709419 210283772 /nfs/dbraw/zinc/28/37/72/210283772.db2.gz HZWUIPCNLMXGDJ-UHFFFAOYSA-N 1 3 395.551 3.125 40 0 GGABHO C[C@@H](CN1CCCCC1)OC(=O)CCCCC(=O)O[C@@H](C)C[NH+]1CCCCC1 ZINC000005527837 570262771 /nfs/dbraw/zinc/26/27/71/570262771.db2.gz VLUGHUSQTUQHFR-PMACEKPBSA-N 1 3 396.572 3.382 40 0 GGABHO COc1ccc(CN(Cc2ccncc2)CC(C)(C)C[NH+]2CCN(C)CC2)cc1 ZINC000022913729 570333973 /nfs/dbraw/zinc/33/39/73/570333973.db2.gz FBNCQYGFWDEZMU-UHFFFAOYSA-N 1 3 396.579 3.366 40 0 GGABHO COc1ccc(C[N@H+](Cc2ccncc2)CC(C)(C)CN2CCN(C)CC2)cc1 ZINC000022913729 570333977 /nfs/dbraw/zinc/33/39/77/570333977.db2.gz FBNCQYGFWDEZMU-UHFFFAOYSA-N 1 3 396.579 3.366 40 0 GGABHO COc1ccc(C[N@@H+](Cc2ccncc2)CC(C)(C)CN2CCN(C)CC2)cc1 ZINC000022913729 570333980 /nfs/dbraw/zinc/33/39/80/570333980.db2.gz FBNCQYGFWDEZMU-UHFFFAOYSA-N 1 3 396.579 3.366 40 0 GGABHO Cc1cc(N2CCN(Cc3ccc4ncccc4c3)CC2)cc([C@H]2CC[NH2+]C2)n1 ZINC000019739027 1399337238 /nfs/dbraw/zinc/33/72/38/1399337238.db2.gz IXIJLYAVLZVTHT-NRFANRHFSA-N 1 3 387.531 3.337 40 0 GGABHO Cc1cc(N2CCN(Cc3ccc4ncccc4c3)CC2)cc([C@@H]2CC[NH2+]C2)n1 ZINC000019739026 1399337389 /nfs/dbraw/zinc/33/73/89/1399337389.db2.gz IXIJLYAVLZVTHT-OAQYLSRUSA-N 1 3 387.531 3.337 40 0 GGABHO O=C(NCCC[NH+]1CCCC1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000013646029 221279130 /nfs/dbraw/zinc/27/91/30/221279130.db2.gz CHDHHBXGNORWKV-UHFFFAOYSA-N 1 3 377.532 3.461 40 0 GGABHO C[N@@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1ccsc1)CC3 ZINC000096036300 222373353 /nfs/dbraw/zinc/37/33/53/222373353.db2.gz PJDFOINAVGYOQE-SIKLNZKXSA-N 1 3 387.593 3.295 40 0 GGABHO C[N@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1ccsc1)CC3 ZINC000096036300 222373357 /nfs/dbraw/zinc/37/33/57/222373357.db2.gz PJDFOINAVGYOQE-SIKLNZKXSA-N 1 3 387.593 3.295 40 0 GGABHO Cc1cc(C)cc(O[C@H]2CCN(Cc3ccc(OCC[NH3+])cc3)C[C@]2(C)O)c1 ZINC000585271713 570242092 /nfs/dbraw/zinc/24/20/92/570242092.db2.gz BRJASVZSXXSLFM-GOTSBHOMSA-N 1 3 384.520 3.045 40 0 GGABHO CC[N@@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1ccco1)CC3 ZINC000097952836 570261496 /nfs/dbraw/zinc/26/14/96/570261496.db2.gz MBQQHYXDOLYIMZ-NZQKXSOJSA-N 1 3 385.552 3.216 40 0 GGABHO CC[N@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1ccco1)CC3 ZINC000097952836 570261500 /nfs/dbraw/zinc/26/15/00/570261500.db2.gz MBQQHYXDOLYIMZ-NZQKXSOJSA-N 1 3 385.552 3.216 40 0 GGABHO O=C(NCCC[NH+]1CCCCCC1)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000039752472 570447251 /nfs/dbraw/zinc/44/72/51/570447251.db2.gz SNNQVVFZZVMGNL-UHFFFAOYSA-N 1 3 375.532 3.420 40 0 GGABHO COC[C@H]1C[N@H+](CC2CCOCC2)CC12CCN(Cc1cccs1)CC2 ZINC000585102955 570930980 /nfs/dbraw/zinc/93/09/80/570930980.db2.gz JVKKMBPIUREIHZ-LJQANCHMSA-N 1 3 378.582 3.335 40 0 GGABHO COC[C@H]1C[N@@H+](CC2CCOCC2)CC12CCN(Cc1cccs1)CC2 ZINC000585102955 570930982 /nfs/dbraw/zinc/93/09/82/570930982.db2.gz JVKKMBPIUREIHZ-LJQANCHMSA-N 1 3 378.582 3.335 40 0 GGABHO CC(C)Oc1cccc(CN2CC[C@H](c3nn(CC[NH3+])c4ncccc34)C2)c1 ZINC000019450818 570985501 /nfs/dbraw/zinc/98/55/01/570985501.db2.gz XQVVDKBOMSTAGG-SFHVURJKSA-N 1 3 379.508 3.167 40 0 GGABHO C[N@@H+]1CCc2nc([C@H]3CCCN(CCCOc4ccc(F)cc4)C3)ncc2C1 ZINC000019590471 571017789 /nfs/dbraw/zinc/01/77/89/571017789.db2.gz QTNSZJACMOZVDH-KRWDZBQOSA-N 1 3 384.499 3.252 40 0 GGABHO C[N@H+]1CCc2nc([C@H]3CCCN(CCCOc4ccc(F)cc4)C3)ncc2C1 ZINC000019590471 571017792 /nfs/dbraw/zinc/01/77/92/571017792.db2.gz QTNSZJACMOZVDH-KRWDZBQOSA-N 1 3 384.499 3.252 40 0 GGABHO Cc1cc(N2CCN(Cc3cn(C)c4ccccc34)CC2)cc([C@H]2CC[NH2+]C2)n1 ZINC000019739071 1399337925 /nfs/dbraw/zinc/33/79/25/1399337925.db2.gz QBASPNPMIAZINT-IBGZPJMESA-N 1 3 389.547 3.281 40 0 GGABHO