smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCCCC[n+]1cc2ccccc2cc1C ZINC000001579152 257231293 /nfs/dbraw/zinc/23/12/93/257231293.db2.gz LWULLSVEJGAMSR-UHFFFAOYSA-N 1 0 312.521 6.357 40 30 DKEBRO CCCCN/C(=[NH+]/CCCC)C(c1ccccc1)c1ccccc1 ZINC000001590077 257231346 /nfs/dbraw/zinc/23/13/46/257231346.db2.gz NPBGNWUOMUIFBY-UHFFFAOYSA-N 1 0 322.496 5.407 40 30 DKEBRO C=C(C)C[NH2+][C@@H](Cc1ccccc1)c1cccc2ccccc21 ZINC000001595174 180877376 /nfs/dbraw/zinc/87/73/76/180877376.db2.gz XAZBAHKXMRDLKJ-QFIPXVFZSA-N 1 0 301.433 5.289 40 30 DKEBRO CCCCCCCCCC[n+]1cccc2cc(Cl)ccc21 ZINC000001668855 520025484 /nfs/dbraw/zinc/02/54/84/520025484.db2.gz SKIKSHYZRLHLIK-UHFFFAOYSA-N 1 0 304.885 5.921 40 30 DKEBRO C#CC[N@H+](CC[C@H](C)CC(C)(C)C)CC[C@@H](C)CC(C)(C)C ZINC000001693505 563842004 /nfs/dbraw/zinc/84/20/04/563842004.db2.gz WFDZEJZHZZHLKP-KDURUIRLSA-N 1 0 307.566 5.846 40 30 DKEBRO C#CC[NH+](CC[C@@H](C)CC(C)(C)C)CC[C@@H](C)CC(C)(C)C ZINC000001693506 563841073 /nfs/dbraw/zinc/84/10/73/563841073.db2.gz WFDZEJZHZZHLKP-RTBURBONSA-N 1 0 307.566 5.846 40 30 DKEBRO C#CC[NH+](CC[C@H](C)CC(C)(C)C)CC[C@H](C)CC(C)(C)C ZINC000001693507 180889076 /nfs/dbraw/zinc/88/90/76/180889076.db2.gz WFDZEJZHZZHLKP-OALUTQOASA-N 1 0 307.566 5.846 40 30 DKEBRO CCCCCCCCCCC[C@@H](c1ccccc1)[N+](C)(C)C ZINC000001695715 520018520 /nfs/dbraw/zinc/01/85/20/520018520.db2.gz CLYOHAJLGUWHLP-NRFANRHFSA-N 1 0 304.542 6.355 40 30 DKEBRO CCCCCCC[NH2+][C@@H](c1ccccc1)[C@H](O)c1ccccc1 ZINC000001733642 180893109 /nfs/dbraw/zinc/89/31/09/180893109.db2.gz AFGMNCHXQBFMII-LEWJYISDSA-N 1 0 311.469 5.021 40 30 DKEBRO CCCCCCC[NH2+][C@H](c1ccccc1)[C@H](O)c1ccccc1 ZINC000001733643 180892914 /nfs/dbraw/zinc/89/29/14/180892914.db2.gz AFGMNCHXQBFMII-NHCUHLMSSA-N 1 0 311.469 5.021 40 30 DKEBRO CCCCCCC[NH2+][C@@H](c1ccccc1)[C@@H](O)c1ccccc1 ZINC000001733644 563293891 /nfs/dbraw/zinc/29/38/91/563293891.db2.gz AFGMNCHXQBFMII-SFTDATJTSA-N 1 0 311.469 5.021 40 30 DKEBRO CCCCCCC[NH2+][C@H](c1ccccc1)[C@@H](O)c1ccccc1 ZINC000001733645 180892865 /nfs/dbraw/zinc/89/28/65/180892865.db2.gz AFGMNCHXQBFMII-RTWAWAEBSA-N 1 0 311.469 5.021 40 30 DKEBRO CCCCCCCCCCCC1=[NH+]C(C)(C)CN1C(C)(C)CO ZINC000001768312 331467626 /nfs/dbraw/zinc/46/76/26/331467626.db2.gz BBSALHCDRCTCBV-UHFFFAOYSA-N 1 0 324.553 5.171 40 30 DKEBRO CCCCCCCCC[N+](C)(C)CC1=CC[C@@H]2C[C@H]1C2(C)C ZINC000001779686 262510255 /nfs/dbraw/zinc/51/02/55/262510255.db2.gz UWEKKWCDFLFSPB-WOJBJXKFSA-N 1 0 306.558 5.806 40 30 DKEBRO CCCCCCCCC[N+](C)(C)CC1=CC[C@H]2C[C@@H]1C2(C)C ZINC000001779688 262510525 /nfs/dbraw/zinc/51/05/25/262510525.db2.gz UWEKKWCDFLFSPB-PMACEKPBSA-N 1 0 306.558 5.806 40 30 DKEBRO CCC[N+](/C=C/C(=O)c1ccc(Cl)cc1)(CCC)CCC ZINC000002557627 563939008 /nfs/dbraw/zinc/93/90/08/563939008.db2.gz FZPFGIBJMPRRNE-RVDMUPIBSA-N 1 0 308.873 5.083 40 30 DKEBRO C=CC[N+]1(C)Cc2cc3ccccc3c(-c3ccccc3)c2C1 ZINC000003056879 563622107 /nfs/dbraw/zinc/62/21/07/563622107.db2.gz XOSWNLZIRLKCFM-UHFFFAOYSA-N 1 0 300.425 5.153 40 30 DKEBRO CCCCCCCCC[n+]1cccc2c3ccccc3ccc21 ZINC000003148541 563942438 /nfs/dbraw/zinc/94/24/38/563942438.db2.gz YCTVRLVATDMYPU-UHFFFAOYSA-N 1 0 306.473 6.031 40 30 DKEBRO CC(C)(C)c1cc(/C=[NH+]/C2CCCCC2)cc(C(C)(C)C)c1O ZINC000003149770 180986210 /nfs/dbraw/zinc/98/62/10/180986210.db2.gz WRDWZTRUQVJCNH-HYARGMPZSA-N 1 0 315.501 5.739 40 30 DKEBRO Cc1ccc(N/C(=[NH+]/c2ccc(C)cc2)c2ccccc2)cc1 ZINC000003685004 335011849 /nfs/dbraw/zinc/01/18/49/335011849.db2.gz XGOYIAMBHATZQR-UHFFFAOYSA-N 1 0 300.405 5.494 40 30 DKEBRO CCCC[P+](CCCC)(CCCC)Cc1ccc(C#N)cc1 ZINC000004277424 181091545 /nfs/dbraw/zinc/09/15/45/181091545.db2.gz OLNIIJSDQLITJD-UHFFFAOYSA-N 1 0 318.465 6.476 40 30 DKEBRO C([NH2+]Nc1ccccc1)=C1c2ccccc2N=C1c1ccccc1 ZINC000004713938 181141175 /nfs/dbraw/zinc/14/11/75/181141175.db2.gz ARIIZXOFESAGHK-QTCOBDOFSA-N 1 0 311.388 5.003 40 30 DKEBRO CN(C)c1ccc(/C=[NH+]/[C@H]2[C@@H]3CCC[C@H]2CC2=C3CCCC2)cc1 ZINC000004794755 181152699 /nfs/dbraw/zinc/15/26/99/181152699.db2.gz UJOMJJHNDJDJKO-YPYGMJRUSA-N 1 0 322.496 5.231 40 30 DKEBRO CN(C)c1ccc(/C=[NH+]/[C@@H]2[C@@H]3CCC[C@H]2CC2=C3CCCC2)cc1 ZINC000004794756 181152313 /nfs/dbraw/zinc/15/23/13/181152313.db2.gz UJOMJJHNDJDJKO-OHXHCLMISA-N 1 0 322.496 5.231 40 30 DKEBRO Cc1ccc([S@@+](c2ccccc2)c2cc(C)ccc2C)cc1 ZINC000005004822 181189134 /nfs/dbraw/zinc/18/91/34/181189134.db2.gz VZUUNOYQXCOPLT-QFIPXVFZSA-N 1 0 305.466 5.707 40 30 DKEBRO C=CC[NH+](CC=C)Cc1ccc2ccc3cccc4ccc1c2c34 ZINC000005283052 181226278 /nfs/dbraw/zinc/22/62/78/181226278.db2.gz LAROARVBVCCAFP-UHFFFAOYSA-N 1 0 311.428 5.758 40 30 DKEBRO COc1ccc(NC(=[NH+]c2ccccc2C)c2ccccc2)cc1 ZINC000005337847 181230936 /nfs/dbraw/zinc/23/09/36/181230936.db2.gz FINKOVCCGWCFOT-UHFFFAOYSA-N 1 0 316.404 5.194 40 30 DKEBRO C=CCCC/C=C/C[NH+](C/C=C/CCCC=C)CCCCC ZINC000005418533 181241269 /nfs/dbraw/zinc/24/12/69/181241269.db2.gz QYIDRZVYKUGYIF-CJQREAPYSA-N 1 0 303.534 6.304 40 30 DKEBRO Cc1ccc(N/C(=[NH+]\c2ccc(C)cc2)c2ccc(C)cc2)cc1 ZINC000005588048 181261142 /nfs/dbraw/zinc/26/11/42/181261142.db2.gz FWXBRHDKESQOMG-UHFFFAOYSA-N 1 0 314.432 5.802 40 30 DKEBRO COc1ccc(NC(=[NH+]c2ccc(C)cc2)c2ccccc2)cc1 ZINC000005588095 181261277 /nfs/dbraw/zinc/26/12/77/181261277.db2.gz QDUGVPOSJOVLMH-UHFFFAOYSA-N 1 0 316.404 5.194 40 30 DKEBRO Cc1ccc(N/C(=[NH+]/c2ccc(C)cc2)c2ccc(O)cc2)cc1 ZINC000005588199 181261078 /nfs/dbraw/zinc/26/10/78/181261078.db2.gz FXJFGFFTWIFIQD-UHFFFAOYSA-N 1 0 316.404 5.199 40 30 DKEBRO Cc1ccc([NH+]=C(Nc2ccccc2C)c2ccccc2)cc1 ZINC000005588209 181261251 /nfs/dbraw/zinc/26/12/51/181261251.db2.gz JRENNDVRGKQXMM-UHFFFAOYSA-N 1 0 300.405 5.494 40 30 DKEBRO COc1ccccc1NC(=[NH+]c1ccc(C)cc1)c1ccccc1 ZINC000005588211 181261269 /nfs/dbraw/zinc/26/12/69/181261269.db2.gz FSHVCXWXJHLNFT-UHFFFAOYSA-N 1 0 316.404 5.194 40 30 DKEBRO Cc1cccc(NC(=[NH+]c2ccccc2C)c2ccccc2)c1 ZINC000005589440 181261470 /nfs/dbraw/zinc/26/14/70/181261470.db2.gz SSYPHQMJFJOITQ-UHFFFAOYSA-N 1 0 300.405 5.494 40 30 DKEBRO [NH2+]=C(Nc1cccc2ccccc21)Nc1cccc2ccccc21 ZINC000005594319 563330500 /nfs/dbraw/zinc/33/05/00/563330500.db2.gz ZRFIENOINCBMSZ-UHFFFAOYSA-N 1 0 311.388 5.051 40 30 DKEBRO C=C(C)C[NH2+][C@H](Cc1ccccc1)c1cccc2ccccc21 ZINC000005853602 181289727 /nfs/dbraw/zinc/28/97/27/181289727.db2.gz XAZBAHKXMRDLKJ-JOCHJYFZSA-N 1 0 301.433 5.289 40 30 DKEBRO Cc1ccc(NC(=[NH+]c2ccccc2)c2ccc(C)cc2)cc1 ZINC000006546338 181352755 /nfs/dbraw/zinc/35/27/55/181352755.db2.gz CXIFNQCNRJRONC-UHFFFAOYSA-N 1 0 300.405 5.494 40 30 DKEBRO COc1ccc(NC(=[NH+]c2ccccc2)c2ccc(C)cc2)cc1 ZINC000006546340 181352789 /nfs/dbraw/zinc/35/27/89/181352789.db2.gz ZJUHUHCIVHSDPM-UHFFFAOYSA-N 1 0 316.404 5.194 40 30 DKEBRO CCCCCCCC[NH+]=c1ccn(CCCCCCCC)cc1 ZINC000008214660 563345361 /nfs/dbraw/zinc/34/53/61/563345361.db2.gz RGTPDNXJDCPXAB-UHFFFAOYSA-N 1 0 318.549 6.110 40 30 in-man DKEBRO Cc1ccc([S@+](c2ccccc2)c2cc(C)ccc2C)cc1 ZINC000017429211 563414995 /nfs/dbraw/zinc/41/49/95/563414995.db2.gz VZUUNOYQXCOPLT-JOCHJYFZSA-N 1 0 305.466 5.707 40 30 DKEBRO C[C@@H](C/C=N\CC/[NH+]=C/C[C@@H](C)CC(C)(C)C)CC(C)(C)C ZINC000022796498 182334919 /nfs/dbraw/zinc/33/49/19/182334919.db2.gz XPDSARUMAVQAKY-KBMCMPRBSA-N 1 0 308.554 6.053 40 30 DKEBRO C=CC[C@H](C(=[NH2+])[C@](C#N)(CC=C)C1=CCCCC1)C1=CCCCC1 ZINC000031688685 563440644 /nfs/dbraw/zinc/44/06/44/563440644.db2.gz QWMQIKGXVYZEGB-UNMCSNQZSA-N 1 0 322.496 6.285 40 30 DKEBRO C=CC[C@@H](C(=[NH2+])[C@](C#N)(CC=C)C1=CCCCC1)C1=CCCCC1 ZINC000031688689 563440681 /nfs/dbraw/zinc/44/06/81/563440681.db2.gz QWMQIKGXVYZEGB-IRLDBZIGSA-N 1 0 322.496 6.285 40 30 DKEBRO C=C[C@H](C)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000034162294 563857654 /nfs/dbraw/zinc/85/76/54/563857654.db2.gz CECQIOLGVLJTEN-IBGZPJMESA-N 1 0 313.444 5.143 40 30 DKEBRO CCCCCCCCCCCCCCCC[N+]1(C)CCCC1 ZINC000038158016 520003546 /nfs/dbraw/zinc/00/35/46/520003546.db2.gz FXXICMKEANCINN-UHFFFAOYSA-N 1 0 310.590 6.708 40 30 DKEBRO CCCC[C@@H](CC)CO[P+](=O)OC[C@@H](CC)CCCC ZINC000038322165 182998558 /nfs/dbraw/zinc/99/85/58/182998558.db2.gz ZLMKQJQJURXYLC-IYBDPMFKSA-N 1 0 305.419 6.110 40 30 DKEBRO CCCC[C@H](CC)CO[P+](=O)OC[C@@H](CC)CCCC ZINC000038322166 563460333 /nfs/dbraw/zinc/46/03/33/563460333.db2.gz ZLMKQJQJURXYLC-HOTGVXAUSA-N 1 0 305.419 6.110 40 30 DKEBRO CCCC[C@@H](CC)CO[P+](=O)OC[C@H](CC)CCCC ZINC000038322167 563460370 /nfs/dbraw/zinc/46/03/70/563460370.db2.gz ZLMKQJQJURXYLC-HZPDHXFCSA-N 1 0 305.419 6.110 40 30 DKEBRO CCCCCCCCCCCCCCCC[NH+]1CCCCC1 ZINC000059173016 563479517 /nfs/dbraw/zinc/47/95/17/563479517.db2.gz CCOGBEKDJSLMEC-UHFFFAOYSA-N 1 0 309.582 6.954 40 30 DKEBRO CCCCCCCCCCCCCCCC[NH+]1CCOCC1 ZINC000059200550 563961655 /nfs/dbraw/zinc/96/16/55/563961655.db2.gz JCTYXESWNZITDY-UHFFFAOYSA-N 1 0 311.554 5.800 40 30 DKEBRO CCCCCCCCCCCCCCCCCCNC(N)=[NH2+] ZINC000059684787 184140028 /nfs/dbraw/zinc/14/00/28/184140028.db2.gz GLKRSFJCYTXIOF-UHFFFAOYSA-N 1 0 311.558 5.731 40 30 DKEBRO CCCCCCCCCCCCOc1ccc(C(N)=[NH2+])cc1 ZINC000068562411 520012118 /nfs/dbraw/zinc/01/21/18/520012118.db2.gz WOKPIUALZRHGGC-UHFFFAOYSA-N 1 0 304.478 5.270 40 30 DKEBRO C[P+](Cc1ccccc1)(Cc1ccccc1)c1ccccc1 ZINC000068569430 563495091 /nfs/dbraw/zinc/49/50/91/563495091.db2.gz VFYQUTHSIFUFFX-UHFFFAOYSA-N 1 0 305.381 5.360 40 30 DKEBRO CCCCCCCCCCCC1=[NH+]CCc2cc(F)ccc21 ZINC000072399848 563503823 /nfs/dbraw/zinc/50/38/23/563503823.db2.gz NMHWQPDBDLNIJE-UHFFFAOYSA-N 1 0 303.465 6.092 40 30 in-vitro DKEBRO CCCCCCCCCCCCCC[N+]1(CC)CCCCC1 ZINC000095681367 563530946 /nfs/dbraw/zinc/53/09/46/563530946.db2.gz UDCKVBVPXHCFCU-UHFFFAOYSA-N 1 0 310.590 6.708 40 30 DKEBRO CCCCCCCCCCCCCCC[N+]1(CC)CCCCC1 ZINC000095681368 563530547 /nfs/dbraw/zinc/53/05/47/563530547.db2.gz CFBURTVNQIZLMP-UHFFFAOYSA-N 1 0 324.617 7.098 40 30 DKEBRO CCCCCCCCNc1cc2c3c(c1)CCCN3CCC2 ZINC000095739821 563530878 /nfs/dbraw/zinc/53/08/78/563530878.db2.gz WVSBJBPTXCOGKJ-UHFFFAOYSA-N 1 0 300.490 5.158 40 30 DKEBRO CCCCCCCCCCCCCCCCSC(N)=[NH2+] ZINC000095902534 563530644 /nfs/dbraw/zinc/53/06/44/563530644.db2.gz GKPIXYIFLKNNKB-UHFFFAOYSA-N 1 0 300.556 6.094 40 30 DKEBRO CCCCCCCCCCCCCCS/C(NC)=[NH+]\C ZINC000095902546 193448320 /nfs/dbraw/zinc/44/83/20/193448320.db2.gz QTVSZLZERPLSCO-UHFFFAOYSA-N 1 0 300.556 5.626 40 30 DKEBRO C=C1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)C[N@@H+]2Cc1ccccc1 ZINC000095951337 563822236 /nfs/dbraw/zinc/82/22/36/563822236.db2.gz VDNOLQQAMPQTRK-DNVJHFABSA-N 1 0 317.476 5.401 40 30 biogenic DKEBRO C=C1CCCC[C@H]2[C@H]1[C@@H](c1ccccc1)C[N@@H+]2Cc1ccccc1 ZINC000095951338 563822222 /nfs/dbraw/zinc/82/22/22/563822222.db2.gz VDNOLQQAMPQTRK-XPWALMASSA-N 1 0 317.476 5.401 40 30 biogenic DKEBRO CCCCCCCC[NH2+]Cc1c(OCC)ccc2ccccc21 ZINC000100048829 563545532 /nfs/dbraw/zinc/54/55/32/563545532.db2.gz JTKOVGAVPLOQOG-UHFFFAOYSA-N 1 0 313.485 5.689 40 30 DKEBRO CCCCCCCCCCCCCCCCCC[NH+]1CCCC1 ZINC000100077036 332207209 /nfs/dbraw/zinc/20/72/09/332207209.db2.gz GOILVCXZFJJOGX-UHFFFAOYSA-N 1 0 323.609 7.344 40 30 DKEBRO CCCCCCC[NH2+]Cc1ccc(OCc2ccccc2)cc1 ZINC000100126102 563546270 /nfs/dbraw/zinc/54/62/70/563546270.db2.gz AJACPQRVYHOKSZ-UHFFFAOYSA-N 1 0 311.469 5.326 40 30 DKEBRO CCCCCCC[NH2+]Cc1ccccc1OCc1ccccc1 ZINC000100126105 563546243 /nfs/dbraw/zinc/54/62/43/563546243.db2.gz DITDSBZDFZSFPH-UHFFFAOYSA-N 1 0 311.469 5.326 40 30 DKEBRO CCCCCCC[NH2+]Cc1cccc(OCc2ccccc2)c1 ZINC000100126326 563546255 /nfs/dbraw/zinc/54/62/55/563546255.db2.gz NCGMEWZBXJCVDK-UHFFFAOYSA-N 1 0 311.469 5.326 40 30 DKEBRO CCCCCCCCCCCC[C@H](O)C[NH2+]Cc1ccccc1 ZINC000100238826 256561792 /nfs/dbraw/zinc/56/17/92/256561792.db2.gz SHVVAMIRDIGJBT-NRFANRHFSA-N 1 0 319.533 5.448 40 30 DKEBRO CCCCCCCCCCCC[C@@H](O)C[NH2+]Cc1ccccc1 ZINC000100238828 256561763 /nfs/dbraw/zinc/56/17/63/256561763.db2.gz SHVVAMIRDIGJBT-OAQYLSRUSA-N 1 0 319.533 5.448 40 30 DKEBRO CCCCCCCCCCCCc1ccc(O)c(C[NH+](C)C)c1 ZINC000100303971 563549458 /nfs/dbraw/zinc/54/94/58/563549458.db2.gz ZANCIPWMTNNIRZ-UHFFFAOYSA-N 1 0 319.533 5.917 40 30 DKEBRO CCCCCCCCCCCCCCCCCC[NH2+]CCC#N ZINC000100309227 563549449 /nfs/dbraw/zinc/54/94/49/563549449.db2.gz GUBPKKGRODRXPY-UHFFFAOYSA-N 1 0 322.581 6.751 40 30 DKEBRO C([NH2+]Nc1ccccc1)=C1c2ccccc2N=C1c1ccccc1 ZINC000100531228 563551420 /nfs/dbraw/zinc/55/14/20/563551420.db2.gz ARIIZXOFESAGHK-OMNSNBSWSA-N 1 0 311.388 5.003 40 30 DKEBRO CCCCCCCCCCCCCC[NH2+]Cc1ccccc1 ZINC000100688990 563552705 /nfs/dbraw/zinc/55/27/05/563552705.db2.gz ZSHHDUILGOFOHU-UHFFFAOYSA-N 1 0 303.534 6.477 40 30 DKEBRO CCCCCCCCCCCC[NH2+]CCCc1ccccc1 ZINC000100688994 563632160 /nfs/dbraw/zinc/63/21/60/563632160.db2.gz WMFVWXGLDSYWIV-UHFFFAOYSA-N 1 0 303.534 6.130 40 30 DKEBRO CCCCCCCCCCCCC[C@@H](C)[NH2+]Cc1ccccc1 ZINC000100688996 563552729 /nfs/dbraw/zinc/55/27/29/563552729.db2.gz CAIDUQGBTBYRSD-OAQYLSRUSA-N 1 0 317.561 6.866 40 30 DKEBRO CCCCCCCCCCCCC[C@H](C)[NH2+]Cc1ccccc1 ZINC000100688998 256564941 /nfs/dbraw/zinc/56/49/41/256564941.db2.gz CAIDUQGBTBYRSD-NRFANRHFSA-N 1 0 317.561 6.866 40 30 DKEBRO CCCCCCCCCCCC[NH2+]Cc1ccc2c(c1)OCO2 ZINC000100692800 563632269 /nfs/dbraw/zinc/63/22/69/563632269.db2.gz HSSCTVYBWNLMRZ-UHFFFAOYSA-N 1 0 319.489 5.426 40 30 DKEBRO CCCCCCCCCCCC[NH2+]Cc1ccc(O)c(OC)c1 ZINC000100693129 256564836 /nfs/dbraw/zinc/56/48/36/256564836.db2.gz DMCGOALXELRNAK-UHFFFAOYSA-N 1 0 321.505 5.411 40 30 DKEBRO CCCCCCCC[NH2+][C@H](C(=O)c1ccccc1)c1ccccc1 ZINC000100693336 563552739 /nfs/dbraw/zinc/55/27/39/563552739.db2.gz BZSHZPOAKSMPBL-NRFANRHFSA-N 1 0 323.480 5.561 40 30 DKEBRO CCCCCCCC[C@H]([NH2+]C)c1ccc(C(F)(F)F)cc1 ZINC000100913350 257121566 /nfs/dbraw/zinc/12/15/66/257121566.db2.gz UFQLZWFNIXMGPX-INIZCTEOSA-N 1 0 301.396 5.717 40 30 DKEBRO CCCCCCCC[C@@H]([NH2+]C)c1ccc(C(F)(F)F)cc1 ZINC000100913351 257121426 /nfs/dbraw/zinc/12/14/26/257121426.db2.gz UFQLZWFNIXMGPX-MRXNPFEDSA-N 1 0 301.396 5.717 40 30 DKEBRO CCCCC#CC[NH+](CCCCCCC)CCCCCCC ZINC000100921661 563554214 /nfs/dbraw/zinc/55/42/14/563554214.db2.gz IURKRVYBUDORLC-UHFFFAOYSA-N 1 0 307.566 6.423 40 30 DKEBRO CCCCCCCCCCCC[N+](C)(C)CCOCCCC ZINC000100923841 256566646 /nfs/dbraw/zinc/56/66/46/256566646.db2.gz OLFIDRQTNVKMGQ-UHFFFAOYSA-N 1 0 314.578 5.800 40 30 DKEBRO CCCCCCCC[C@@H](CN1CCCCC1)[NH+]1CCCCC1 ZINC000100933369 563554698 /nfs/dbraw/zinc/55/46/98/563554698.db2.gz PTTRRMZSTPOWBQ-FQEVSTJZSA-N 1 0 308.554 5.077 40 30 DKEBRO CCCCCCCC[C@H](CN1CCCCC1)[NH+]1CCCCC1 ZINC000100933372 563554775 /nfs/dbraw/zinc/55/47/75/563554775.db2.gz PTTRRMZSTPOWBQ-HXUWFJFHSA-N 1 0 308.554 5.077 40 30 DKEBRO CCCCCCCC[NH2+][C@@H]1CCCCCCCCCC/C1=N\O ZINC000100933954 563554742 /nfs/dbraw/zinc/55/47/42/563554742.db2.gz GNHSYOMPXQABJU-ABDBUPHLSA-N 1 0 324.553 6.050 40 30 DKEBRO CCCCCCCC[NH2+][C@H]1CCCCCCCCCC/C1=N\O ZINC000100933956 563554807 /nfs/dbraw/zinc/55/48/07/563554807.db2.gz GNHSYOMPXQABJU-QGWGWZPUSA-N 1 0 324.553 6.050 40 30 DKEBRO CCCCCCCCCCCC[NH2+][C@@H]1CCCCCC/C1=N\O ZINC000100934043 563554703 /nfs/dbraw/zinc/55/47/03/563554703.db2.gz VLGFNYQBKXJPGA-ABDBUPHLSA-N 1 0 324.553 6.050 40 30 DKEBRO CCCCCCCCCCCC[NH2+][C@H]1CCCCCC/C1=N\O ZINC000100934045 256566858 /nfs/dbraw/zinc/56/68/58/256566858.db2.gz VLGFNYQBKXJPGA-QGWGWZPUSA-N 1 0 324.553 6.050 40 30 DKEBRO CCCCCCCCCCCCCCCC(=O)CC[NH+](C)C ZINC000100934681 563554705 /nfs/dbraw/zinc/55/47/05/563554705.db2.gz ASWWPGSOWWHKTF-UHFFFAOYSA-N 1 0 311.554 5.989 40 30 DKEBRO CCCCCCCCC[C@@H](C)[C@H]1[NH2+]CCc2cc(O)c(O)cc21 ZINC000100986043 563555432 /nfs/dbraw/zinc/55/54/32/563555432.db2.gz VLQPLJSKLFZZKM-FOIQADDNSA-N 1 0 319.489 5.061 40 30 DKEBRO CCCCCCCCC[C@H](C)[C@H]1[NH2+]CCc2cc(O)c(O)cc21 ZINC000100986045 256567531 /nfs/dbraw/zinc/56/75/31/256567531.db2.gz VLQPLJSKLFZZKM-MGPUTAFESA-N 1 0 319.489 5.061 40 30 DKEBRO CCCCCCCCC[C@@H](C)[C@@H]1[NH2+]CCc2cc(O)c(O)cc21 ZINC000100986047 563555434 /nfs/dbraw/zinc/55/54/34/563555434.db2.gz VLQPLJSKLFZZKM-QRWLVFNGSA-N 1 0 319.489 5.061 40 30 DKEBRO CCCCCCCCC[C@H](C)[C@@H]1[NH2+]CCc2cc(O)c(O)cc21 ZINC000100986048 563555391 /nfs/dbraw/zinc/55/53/91/563555391.db2.gz VLQPLJSKLFZZKM-YWZLYKJASA-N 1 0 319.489 5.061 40 30 DKEBRO CCCCCCCCCCOC[N+](CC)(CC)c1ccccc1 ZINC000101674256 256570367 /nfs/dbraw/zinc/57/03/67/256570367.db2.gz SHKLFUQLUMOFCZ-UHFFFAOYSA-N 1 0 320.541 6.149 40 30 DKEBRO CCCCCCCCCCCCc1cccc(C[N+](C)(C)C)c1 ZINC000101683431 193835450 /nfs/dbraw/zinc/83/54/50/193835450.db2.gz YYRJIJQBMINWEN-UHFFFAOYSA-N 1 0 318.569 6.356 40 30 DKEBRO CCCCCCC[NH2+]Cc1ccc(-c2ccc(F)c(Cl)c2)o1 ZINC000102559580 563559602 /nfs/dbraw/zinc/55/96/02/563559602.db2.gz YRAAOKMBKBEONL-UHFFFAOYSA-N 1 0 323.839 5.799 40 30 DKEBRO CCCCCCC[NH2+]Cc1ccc(-c2cccc(Cl)c2C)o1 ZINC000102559706 563559377 /nfs/dbraw/zinc/55/93/77/563559377.db2.gz JASCJUNYTSMVSS-UHFFFAOYSA-N 1 0 319.876 5.968 40 30 DKEBRO CCCCCCCC[NH2+]Cc1ccc(-c2cccc(Cl)c2)o1 ZINC000102560681 563559244 /nfs/dbraw/zinc/55/92/44/563559244.db2.gz NUOQEOCYHVVUJI-UHFFFAOYSA-N 1 0 319.876 6.050 40 30 DKEBRO CCCCCCC[NH2+]Cc1ccc(-c2cccc(Cl)c2)o1 ZINC000102560726 563559451 /nfs/dbraw/zinc/55/94/51/563559451.db2.gz JIGNHASHLMGHOI-UHFFFAOYSA-N 1 0 305.849 5.660 40 30 DKEBRO CCCCCCCC[NH2+]Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000102560870 563559503 /nfs/dbraw/zinc/55/95/03/563559503.db2.gz VJRLLBHTJYGXPN-UHFFFAOYSA-N 1 0 319.876 6.050 40 30 DKEBRO CCCCCCC[NH2+]Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000102560901 563559274 /nfs/dbraw/zinc/55/92/74/563559274.db2.gz NQLNGRSFGANMSG-UHFFFAOYSA-N 1 0 305.849 5.660 40 30 DKEBRO CCCCCCCC[NH2+]Cc1ccc(-c2ccccc2F)o1 ZINC000102561073 563559342 /nfs/dbraw/zinc/55/93/42/563559342.db2.gz FSTCJGBHARHPEZ-UHFFFAOYSA-N 1 0 303.421 5.536 40 30 DKEBRO CCCCCCCC[NH2+]Cc1cc(Cl)cc(Cl)c1OC ZINC000102561704 563559478 /nfs/dbraw/zinc/55/94/78/563559478.db2.gz COXLHDCJNYLQGH-UHFFFAOYSA-N 1 0 318.288 5.452 40 30 DKEBRO C=CCOc1ccc(C[NH2+]CCCCCCCC)cc1OCC ZINC000102561829 563559249 /nfs/dbraw/zinc/55/92/49/563559249.db2.gz HMOAIBJDLLPZFV-UHFFFAOYSA-N 1 0 319.489 5.100 40 30 DKEBRO CCCCCCC[NH2+]Cc1cc(Cl)cc(Cl)c1OCC ZINC000102566599 563559309 /nfs/dbraw/zinc/55/93/09/563559309.db2.gz FTVKPOPXWQPCKS-UHFFFAOYSA-N 1 0 318.288 5.452 40 30 DKEBRO CCCCCCC[NH2+]Cc1cc(Cl)cc(Cl)c1OC ZINC000102570984 256572212 /nfs/dbraw/zinc/57/22/12/256572212.db2.gz VRUQAMAKXMSWRH-UHFFFAOYSA-N 1 0 304.261 5.062 40 30 DKEBRO CCCCCCCC[NH+](CCCCCCCC)[C@H]1C=CCCC1 ZINC000104059837 563561971 /nfs/dbraw/zinc/56/19/71/563561971.db2.gz SWOWSJSAGZPYBB-QFIPXVFZSA-N 1 0 321.593 7.118 40 30 DKEBRO CCCCCCCC[NH+](CCCCCCCC)[C@@H]1C=CCCC1 ZINC000104059840 563561845 /nfs/dbraw/zinc/56/18/45/563561845.db2.gz SWOWSJSAGZPYBB-JOCHJYFZSA-N 1 0 321.593 7.118 40 30 DKEBRO CCCCCCCCCCCCCCC(=O)OCC[NH+](C)C ZINC000104071982 563562109 /nfs/dbraw/zinc/56/21/09/563562109.db2.gz YDAFEAGUDJFURU-UHFFFAOYSA-N 1 0 313.526 5.182 40 30 DKEBRO CCCCCCCCCCCCCC[n+]1ccc(C#N)cc1 ZINC000104129358 563562528 /nfs/dbraw/zinc/56/25/28/563562528.db2.gz DGSZWYFYEQZRPB-UHFFFAOYSA-N 1 0 301.498 5.547 40 30 DKEBRO CCCCCCCCCCCCCCCCCCC1=[NH+]CCN1 ZINC000104129371 563562401 /nfs/dbraw/zinc/56/24/01/563562401.db2.gz VRIBUWOAMIKHGX-UHFFFAOYSA-N 1 0 322.581 6.640 40 30 DKEBRO CCCCCCCCCCCCCCC[n+]1cccc(C#N)c1 ZINC000104129375 563562373 /nfs/dbraw/zinc/56/23/73/563562373.db2.gz ACYFFVKDKNKWOO-UHFFFAOYSA-N 1 0 315.525 5.937 40 30 DKEBRO CCCCCCCCCCCCCCC[n+]1ccc(C#N)cc1 ZINC000104129383 256578170 /nfs/dbraw/zinc/57/81/70/256578170.db2.gz XOLSQAQTZNIBSU-UHFFFAOYSA-N 1 0 315.525 5.937 40 30 DKEBRO CCCCCCCCCCCCCC[n+]1cccc(C#N)c1 ZINC000104129406 563562524 /nfs/dbraw/zinc/56/25/24/563562524.db2.gz MQTAHCOIYRVRAZ-UHFFFAOYSA-N 1 0 301.498 5.547 40 30 DKEBRO CCCCCCCCCCC[C@@H](C)C[C@@H](C[NH3+])C(=O)OCC ZINC000104151727 563562995 /nfs/dbraw/zinc/56/29/95/563562995.db2.gz RJBZFSUTRPWMIM-MSOLQXFVSA-N 1 0 313.526 5.072 40 30 DKEBRO CCCCCCCCCCC[C@H](C)C[C@@H](C[NH3+])C(=O)OCC ZINC000104151730 256578230 /nfs/dbraw/zinc/57/82/30/256578230.db2.gz RJBZFSUTRPWMIM-ROUUACIJSA-N 1 0 313.526 5.072 40 30 DKEBRO CCCCCCCCCCC[C@@H](C)C[C@H](C[NH3+])C(=O)OCC ZINC000104151734 563563005 /nfs/dbraw/zinc/56/30/05/563563005.db2.gz RJBZFSUTRPWMIM-QZTJIDSGSA-N 1 0 313.526 5.072 40 30 DKEBRO CCCCCCCCCCC[C@H](C)C[C@H](C[NH3+])C(=O)OCC ZINC000104151736 256578173 /nfs/dbraw/zinc/57/81/73/256578173.db2.gz RJBZFSUTRPWMIM-ZWKOTPCHSA-N 1 0 313.526 5.072 40 30 DKEBRO CCCCCCCCCCCCCCCC[N+]1(CC)CCCC1 ZINC000104155442 332244208 /nfs/dbraw/zinc/24/42/08/332244208.db2.gz FWBNNSQORISWHH-UHFFFAOYSA-N 1 0 324.617 7.098 40 30 DKEBRO CCCCCCCCCCCCCCCC[N+](C)(C)CC#N ZINC000104201402 257232465 /nfs/dbraw/zinc/23/24/65/257232465.db2.gz NRKGHFWPGVRSTC-UHFFFAOYSA-N 1 0 309.562 6.068 40 30 DKEBRO CCCCCCCCCCCCC[C@@H](C)N1CCC[NH+]=C1C ZINC000104207038 257232594 /nfs/dbraw/zinc/23/25/94/257232594.db2.gz JGUZGMNGLBWEIT-LJQANCHMSA-N 1 0 308.554 6.200 40 30 DKEBRO CCCCCCCCCCCCC[C@H](C)N1CCC[NH+]=C1C ZINC000104207041 257232631 /nfs/dbraw/zinc/23/26/31/257232631.db2.gz JGUZGMNGLBWEIT-IBGZPJMESA-N 1 0 308.554 6.200 40 30 DKEBRO C[C@@H](C/C=N\CC/[NH+]=C\C[C@@H](C)CC(C)(C)C)CC(C)(C)C ZINC000104259726 563563695 /nfs/dbraw/zinc/56/36/95/563563695.db2.gz XPDSARUMAVQAKY-FNZAMBHKSA-N 1 0 308.554 6.053 40 30 DKEBRO C[C@@H](C/C=N/CC/[NH+]=C\C[C@@H](C)CC(C)(C)C)CC(C)(C)C ZINC000104259732 563563890 /nfs/dbraw/zinc/56/38/90/563563890.db2.gz XPDSARUMAVQAKY-CVNJYVSTSA-N 1 0 308.554 6.053 40 30 DKEBRO C[C@@H](C/C=N/CC/[NH+]=C/C[C@@H](C)CC(C)(C)C)CC(C)(C)C ZINC000104259739 563563848 /nfs/dbraw/zinc/56/38/48/563563848.db2.gz XPDSARUMAVQAKY-MECGADHSSA-N 1 0 308.554 6.053 40 30 DKEBRO CCCCCCCCCCCCCC1=[NH+]C(C)(C)CN1C(C)C ZINC000104326500 563564257 /nfs/dbraw/zinc/56/42/57/563564257.db2.gz DIAXWTCJGZHOJH-UHFFFAOYSA-N 1 0 322.581 6.589 40 30 DKEBRO CCCCCCCCCCCCCCC[C@H]([NH3+])c1ccccc1 ZINC000104333537 256579206 /nfs/dbraw/zinc/57/92/06/256579206.db2.gz UWEBDMOQEYOLPZ-QFIPXVFZSA-N 1 0 317.561 7.168 40 30 DKEBRO CCCCCCCCCCCCCCC[C@@H]([NH3+])c1ccccc1 ZINC000104333541 256579240 /nfs/dbraw/zinc/57/92/40/256579240.db2.gz UWEBDMOQEYOLPZ-JOCHJYFZSA-N 1 0 317.561 7.168 40 30 DKEBRO CCCCCCCCCC[C@@H](C[NH+](C)C)C(=O)c1ccccc1 ZINC000104358142 563564495 /nfs/dbraw/zinc/56/44/95/563564495.db2.gz DXUVODRIPJESKK-FQEVSTJZSA-N 1 0 317.517 5.578 40 30 DKEBRO CCCCCCCCCC[C@H](C[NH+](C)C)C(=O)c1ccccc1 ZINC000104358146 563564339 /nfs/dbraw/zinc/56/43/39/563564339.db2.gz DXUVODRIPJESKK-HXUWFJFHSA-N 1 0 317.517 5.578 40 30 DKEBRO CCCCCCCCCCCCCCCCCC1=[NH+]CCCN1 ZINC000104372738 563564314 /nfs/dbraw/zinc/56/43/14/563564314.db2.gz VWZPTQLYRLNPEJ-UHFFFAOYSA-N 1 0 322.581 6.640 40 30 DKEBRO CCCCCCCCCCCCCCCCCCN=NC(N)=[NH2+] ZINC000104390905 563564364 /nfs/dbraw/zinc/56/43/64/563564364.db2.gz QKMWXFMOWAWZPC-PYCFMQQDSA-N 1 0 324.557 5.717 40 30 DKEBRO CCCCCCCCCCCCCCCCCCN=NC(N)=[NH2+] ZINC000104390908 563564420 /nfs/dbraw/zinc/56/44/20/563564420.db2.gz QKMWXFMOWAWZPC-RELWKKBWSA-N 1 0 324.557 5.717 40 30 DKEBRO CCCCCCCCCCC[C@H](c1ccccc1)[N+](C)(C)C ZINC000104392422 563564262 /nfs/dbraw/zinc/56/42/62/563564262.db2.gz CLYOHAJLGUWHLP-OAQYLSRUSA-N 1 0 304.542 6.355 40 30 DKEBRO CCCCCCCCCCCCC[C@H]([NH3+])c1ccc(C)cc1 ZINC000104392438 563564377 /nfs/dbraw/zinc/56/43/77/563564377.db2.gz VCSKHUZCGVYTGU-NRFANRHFSA-N 1 0 303.534 6.696 40 30 DKEBRO CCCCCCCCCCCCC[C@@H]([NH3+])c1ccc(C)cc1 ZINC000104392442 563564342 /nfs/dbraw/zinc/56/43/42/563564342.db2.gz VCSKHUZCGVYTGU-OAQYLSRUSA-N 1 0 303.534 6.696 40 30 DKEBRO CCCCCCCCCCCCCCCCCC[S+](C)C ZINC000104393941 563564351 /nfs/dbraw/zinc/56/43/51/563564351.db2.gz GFIQVRMNGWFIHW-UHFFFAOYSA-N 1 0 315.631 7.126 40 30 DKEBRO CCCCCCC[NH2+]Cc1ccc2c(c1)c1ccccc1n2CC ZINC000105342229 256581208 /nfs/dbraw/zinc/58/12/08/256581208.db2.gz JRBXBJMARUHSHH-UHFFFAOYSA-N 1 0 322.496 5.874 40 30 DKEBRO CCN1c2ccc(C=[NH+][N-]c3ccccc3)cc2C(C)=CC1(C)C ZINC000208509096 568415623 /nfs/dbraw/zinc/41/56/23/568415623.db2.gz MDOBCLMOBNWWJI-PXLXIMEGSA-N 1 0 319.452 5.154 40 30 DKEBRO C=CC[N@+]1(C)Cc2cc3ccccc3c(-c3ccccc3)c2C1 ZINC000245232559 257259327 /nfs/dbraw/zinc/25/93/27/257259327.db2.gz XOSWNLZIRLKCFM-HSZRJFAPSA-N 1 0 300.425 5.153 40 30 DKEBRO C=CC[N@@+]1(C)Cc2cc3ccccc3c(-c3ccccc3)c2C1 ZINC000245232560 257259335 /nfs/dbraw/zinc/25/93/35/257259335.db2.gz XOSWNLZIRLKCFM-QHCPKHFHSA-N 1 0 300.425 5.153 40 30 DKEBRO C=C1CCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)C[N@@H+]2Cc1ccccc1 ZINC000247890021 257115025 /nfs/dbraw/zinc/11/50/25/257115025.db2.gz VDNOLQQAMPQTRK-ZRBLBEILSA-N 1 0 317.476 5.401 40 30 DKEBRO CCN(/C=C/C=C/C=[N+](\CC)c1ccccc1)c1ccccc1 ZINC000255187103 563927723 /nfs/dbraw/zinc/92/77/23/563927723.db2.gz BHTSRVHCUDJLTN-UHFFFAOYSA-N 1 0 305.445 5.018 40 30 DKEBRO