smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C(#CCC1(Cc2ccccc2)c2ccccc2-c2ccccc21)C[NH+]1CCCCCC1 ZINC000001908326 560185198 /nfs/dbraw/zinc/18/51/98/560185198.db2.gz ZKLIBSYZMKSRJE-UHFFFAOYSA-N 1 0 405.585 6.465 10 30 in-vitro HKEERO Fc1ccc2[nH]c3c(c2c1)C[P@@+](Cc1cccc2ccccc21)(c1ccccc1)CC3 ZINC000005023672 569363392 /nfs/dbraw/zinc/36/33/92/569363392.db2.gz UQKUIEMOLFRFOH-WJOKGBTCSA-N 1 0 424.479 7.060 10 30 HKEERO CCN(Cc1ccccc1)c1ccc(/C=[NH+]/N(c2ccccc2)c2ccccc2)cc1 ZINC000006318654 557699061 /nfs/dbraw/zinc/69/90/61/557699061.db2.gz YBXCUOANNJNYCV-QUPMIFSKSA-N 1 0 405.545 6.885 10 30 HKEERO CCCCCCCC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1 ZINC000008214643 717106723 /nfs/dbraw/zinc/10/67/23/717106723.db2.gz JQVBGTKMTRKHML-UHFFFAOYSA-N 1 0 408.691 6.743 10 30 in-man HKEERO C=CC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000010475008 560769545 /nfs/dbraw/zinc/76/95/45/560769545.db2.gz OHTGEZOLGAIJTK-UHFFFAOYSA-N 1 0 411.137 5.066 10 30 HKEERO C=CCOc1c(Br)cc(C[NH2+]CCc2ccc(Cl)cc2)cc1OC ZINC000013721326 569000592 /nfs/dbraw/zinc/00/05/92/569000592.db2.gz SIDGNAXTOXRZGC-UHFFFAOYSA-N 1 0 410.739 5.008 10 30 HKEERO C=CCOc1c(Cl)cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc1OC ZINC000013723168 569000870 /nfs/dbraw/zinc/00/08/70/569000870.db2.gz ONDYMCQPTZHWLX-UHFFFAOYSA-N 1 0 400.733 5.553 10 30 HKEERO C=CCOc1c(Br)cc(C[NH2+][C@@H](C)CCc2ccccc2)cc1OC ZINC000013726368 569000647 /nfs/dbraw/zinc/00/06/47/569000647.db2.gz CFMKKHVDPKPFLW-INIZCTEOSA-N 1 0 404.348 5.133 10 30 HKEERO C=CCOc1c(Br)cc(C[NH2+][C@H](C)CCc2ccccc2)cc1OC ZINC000013726372 569000771 /nfs/dbraw/zinc/00/07/71/569000771.db2.gz CFMKKHVDPKPFLW-MRXNPFEDSA-N 1 0 404.348 5.133 10 30 HKEERO C/[NH+]=C(\SCC(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccc(OC)cc1 ZINC000020160120 558342651 /nfs/dbraw/zinc/34/26/51/558342651.db2.gz VPZSXLVWISITCP-QPLCGJKRSA-N 1 0 418.562 5.299 10 30 HKEERO C=C(C)[C@@H]1CC=C(C[NH+]2CCC(n3nccc3NC(=O)c3ccccc3)CC2)CC1 ZINC000020598782 518641772 /nfs/dbraw/zinc/64/17/72/518641772.db2.gz DQPFRANNOSHPLT-OAQYLSRUSA-N 1 0 404.558 5.075 10 30 HKEERO CCCCCCCCCCCCC[C@@H](CC(=O)OCC[N+](C)(C)C)OC(C)=O ZINC000030731583 717119222 /nfs/dbraw/zinc/11/92/22/717119222.db2.gz VUOLFEKUUQKXLR-QFIPXVFZSA-N 1 0 400.624 5.259 10 30 in-vitro HKEERO O=C(/C=C\C1=C([NH+]2CCCCCC2)Cc2ccccc21)c1ccc(Br)cc1 ZINC000033374011 527652395 /nfs/dbraw/zinc/65/23/95/527652395.db2.gz ONVJJRWGKQMIPO-YPKPFQOOSA-N 1 0 422.366 6.031 10 30 HKEERO O=C(/C=C\C1=C([NH+]2CCCCC2)Cc2ccccc21)c1ccc(Br)cc1 ZINC000033376570 527652619 /nfs/dbraw/zinc/65/26/19/527652619.db2.gz NIKOPWGUCFOQIW-SEYXRHQNSA-N 1 0 408.339 5.641 10 30 HKEERO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](CCCOC)Cc2cccs2)o1 ZINC000036154667 518697157 /nfs/dbraw/zinc/69/71/57/518697157.db2.gz FZDNVENDKIQUSN-UHFFFAOYSA-N 1 0 403.588 5.500 10 30 HKEERO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](CCCOC)Cc2ccc(F)cc2)o1 ZINC000036167751 518696435 /nfs/dbraw/zinc/69/64/35/518696435.db2.gz IKUHMERBXNJDMB-UHFFFAOYSA-N 1 0 415.549 5.577 10 30 HKEERO Fc1ccc2[nH]c3c(c2c1)C[P@+](Cc1cccc2ccccc21)(c1ccccc1)CC3 ZINC000048522894 569363487 /nfs/dbraw/zinc/36/34/87/569363487.db2.gz UQKUIEMOLFRFOH-HKBQPEDESA-N 1 0 424.479 7.060 10 30 HKEERO CCCCCCCCCCCCCCCCCC[N+](C)(C)CCc1ccccc1 ZINC000059381216 717131449 /nfs/dbraw/zinc/13/14/49/717131449.db2.gz MCOJNUIMGBOXCP-UHFFFAOYSA-N 1 0 402.731 8.567 10 30 HKEERO CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC ZINC000059438527 717131452 /nfs/dbraw/zinc/13/14/52/717131452.db2.gz UWFYUJCIYGWNHP-UHFFFAOYSA-N 1 0 410.795 9.685 10 30 HKEERO CCCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 ZINC000077863477 717134918 /nfs/dbraw/zinc/13/49/18/717134918.db2.gz LZAJQAMDGLJCAM-UHFFFAOYSA-N 1 0 402.731 8.915 10 30 HKEERO CCCCCCCCCCCCC/C=C\[C@H](O)[C@@H](CO)[NH2+]CCCCCCCC ZINC000085605926 519986347 /nfs/dbraw/zinc/98/63/47/519986347.db2.gz CSRGRGSMEUKQSD-NVAWQQLLSA-N 1 0 411.715 6.916 10 30 HKEERO CCCCCCCCCCCCC[C@H](CC(=O)OCC[N+](C)(C)C)OC(C)=O ZINC000086033184 717137337 /nfs/dbraw/zinc/13/73/37/717137337.db2.gz VUOLFEKUUQKXLR-JOCHJYFZSA-N 1 0 400.624 5.259 10 30 HKEERO CCCCCCCCCCCCC[C@H](CC(=O)OCC[N+](C)(C)C)OC(=O)CC ZINC000086033197 717137375 /nfs/dbraw/zinc/13/73/75/717137375.db2.gz NOZQQAJUHVDZFO-JOCHJYFZSA-N 1 0 414.651 5.649 10 30 HKEERO CCN(Cc1ccccc1)c1ccc(/C=[NH+]/N(c2ccccc2)c2ccccc2)c(C)c1 ZINC000090398645 559068577 /nfs/dbraw/zinc/06/85/77/559068577.db2.gz UQUABALWHGKKTJ-JBASAIQMSA-N 1 0 419.572 7.194 10 30 HKEERO CCCCCCCCCCOC(=O)C[N+](CC)(CC)C/C=C(/C)Cc1ccccc1 ZINC000095858951 717140547 /nfs/dbraw/zinc/14/05/47/717140547.db2.gz WVBLYMJWZQWQPT-QQTULTPQSA-N 1 0 416.670 6.716 10 30 HKEERO CCCCCCC[NH2+][C@@H]1c2ccccc2N(C)S(=O)(=O)c2cc(Cl)ccc21 ZINC000100028726 520059511 /nfs/dbraw/zinc/05/95/11/520059511.db2.gz NYZFBHJMEYSOBM-OAQYLSRUSA-N 1 0 406.979 5.128 10 30 HKEERO CCCCCCCCCC[N+](C)(CCCCCCCCCC)Cc1ccccc1 ZINC000100050419 520026265 /nfs/dbraw/zinc/02/62/65/520026265.db2.gz JUHBAUUOCQWJRU-UHFFFAOYSA-N 1 0 402.731 8.915 10 30 HKEERO CCCCCCCCCCCC[C@@H]1CC(=O)N(C2CC(C)(C)[NH+](C)C(C)(C)C2)C1=O ZINC000100080314 559129660 /nfs/dbraw/zinc/12/96/60/559129660.db2.gz SAEZGDDJKSBNPT-OAQYLSRUSA-N 1 0 420.682 6.324 10 30 HKEERO CCCCCCCCCCCC[C@H]1CC(=O)N(C2CC(C)(C)[NH+](C)C(C)(C)C2)C1=O ZINC000100080317 520013840 /nfs/dbraw/zinc/01/38/40/520013840.db2.gz SAEZGDDJKSBNPT-NRFANRHFSA-N 1 0 420.682 6.324 10 30 HKEERO CCCCCCCCCCCCCCCCCC[N+](C)(C)[C@@H](CC)c1ccccc1 ZINC000100128279 717142557 /nfs/dbraw/zinc/14/25/57/717142557.db2.gz IBXJDVJDMGTRSE-LJAQVGFWSA-N 1 0 416.758 9.476 10 30 HKEERO CCCCCCCCCCCCCCCCCC[N+](C)(C)[C@H](CC)c1ccccc1 ZINC000100128288 519996138 /nfs/dbraw/zinc/99/61/38/519996138.db2.gz IBXJDVJDMGTRSE-GDLZYMKVSA-N 1 0 416.758 9.476 10 30 HKEERO CCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)c(Cl)c1 ZINC000100338736 717142864 /nfs/dbraw/zinc/14/28/64/717142864.db2.gz SIIGVROYKMLTGO-UHFFFAOYSA-N 1 0 401.486 8.271 10 30 HKEERO CCCCCCCCCCCC[NH+](CCS)CCCCCCCCCCCC ZINC000100753747 520006921 /nfs/dbraw/zinc/00/69/21/520006921.db2.gz REGOGAZUIOOPHO-UHFFFAOYSA-N 1 0 413.800 9.060 10 30 HKEERO CCCCCCCC[NH2+]Cc1ccc(OCC(=O)Nc2ccc(C)cc2)c(OC)c1 ZINC000102552175 559151057 /nfs/dbraw/zinc/15/10/57/559151057.db2.gz QJNLLXAVLPDLBB-UHFFFAOYSA-N 1 0 412.574 5.471 10 30 HKEERO CCCCCCCC[NH2+]Cc1ccc(Oc2nnnn2-c2ccccc2)c(OCC)c1 ZINC000102552360 520037059 /nfs/dbraw/zinc/03/70/59/520037059.db2.gz HUTJHLLGZAKJBC-UHFFFAOYSA-N 1 0 423.561 5.303 10 30 HKEERO CCCCCCCC[NH2+]Cc1cc(Br)c(OCC)c(Br)c1 ZINC000102553682 560731197 /nfs/dbraw/zinc/73/11/97/560731197.db2.gz FXXNPDHEGZRRCS-UHFFFAOYSA-N 1 0 421.217 6.060 10 30 HKEERO CCCCCCCC[NH2+]Cc1ccc(OCc2ccccc2)c(Br)c1 ZINC000102553693 559151037 /nfs/dbraw/zinc/15/10/37/559151037.db2.gz TVBDNDDLTZJZLZ-UHFFFAOYSA-N 1 0 404.392 6.478 10 30 HKEERO CCCCCCCC[NH2+]Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000102553714 559151048 /nfs/dbraw/zinc/15/10/48/559151048.db2.gz TZDSUEHSVBLPHP-UHFFFAOYSA-N 1 0 417.424 7.447 10 30 HKEERO CCCCCCC[NH2+]Cc1cc(Br)c(OCC)c(Br)c1 ZINC000102554231 559151051 /nfs/dbraw/zinc/15/10/51/559151051.db2.gz OUNKHZLRWPNONS-UHFFFAOYSA-N 1 0 407.190 5.670 10 30 HKEERO CCCCCCC[NH2+]Cc1cc(Br)cc(OC)c1OCc1ccccc1 ZINC000102554249 559151072 /nfs/dbraw/zinc/15/10/72/559151072.db2.gz ZITHXWGVOUIRNN-UHFFFAOYSA-N 1 0 420.391 6.097 10 30 HKEERO CCCCCCC[NH2+]Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000102554260 520058654 /nfs/dbraw/zinc/05/86/54/520058654.db2.gz QESOBUNPXNWKML-UHFFFAOYSA-N 1 0 403.397 7.056 10 30 HKEERO CCCCCCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000102555831 559151017 /nfs/dbraw/zinc/15/10/17/559151017.db2.gz LTDMEDNQVYWVHK-UHFFFAOYSA-N 1 0 424.810 6.742 10 30 HKEERO CCCCCCCC[NH2+]Cc1cccc(OC)c1OCc1ccc(F)cc1Cl ZINC000102556156 559151033 /nfs/dbraw/zinc/15/10/33/559151033.db2.gz DMUVVAUHJGMNHW-UHFFFAOYSA-N 1 0 407.957 6.517 10 30 HKEERO CCCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccc(C)cc2)c(OC)c1 ZINC000102556645 559151076 /nfs/dbraw/zinc/15/10/76/559151076.db2.gz FYKKJRKJJBUPBJ-UHFFFAOYSA-N 1 0 403.994 6.686 10 30 HKEERO CCCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccc(C)cc2)c(OCC)c1 ZINC000102556799 520035180 /nfs/dbraw/zinc/03/51/80/520035180.db2.gz GCMATUMSJHGWFG-UHFFFAOYSA-N 1 0 418.021 7.076 10 30 HKEERO CCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccc(C)cc2)c(OCC)c1 ZINC000102556853 559151070 /nfs/dbraw/zinc/15/10/70/559151070.db2.gz BTVMXXASCWFECP-UHFFFAOYSA-N 1 0 403.994 6.686 10 30 HKEERO CCCCCCCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(C)cc1 ZINC000102557155 559151021 /nfs/dbraw/zinc/15/10/21/559151021.db2.gz GVPPXLOWVSAKFN-UHFFFAOYSA-N 1 0 418.419 6.787 10 30 HKEERO CCCCCCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(C)cc1 ZINC000102557215 559151028 /nfs/dbraw/zinc/15/10/28/559151028.db2.gz ZHUOROYIXWCYIZ-UHFFFAOYSA-N 1 0 404.392 6.397 10 30 HKEERO CCCCCCC[NH2+]Cc1c(C)n(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000103591908 559156418 /nfs/dbraw/zinc/15/64/18/559156418.db2.gz CACDXVMUJGIJFP-UHFFFAOYSA-N 1 0 417.424 7.365 10 30 HKEERO CC[N+](CC)(CC)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000103630371 568937496 /nfs/dbraw/zinc/93/74/96/568937496.db2.gz YQXSPXHYIOHMOY-UHFFFAOYSA-N 1 0 416.270 5.305 10 30 HKEERO CCCCCCCCCCCCCCCC[N+](CCCC)(CCCC)CCCC ZINC000103845122 717146930 /nfs/dbraw/zinc/14/69/30/717146930.db2.gz HNTQYVHJXDXWDT-UHFFFAOYSA-N 1 0 410.795 9.685 10 30 HKEERO CCCCCCC[NH2+]Cc1cccc(OCC)c1OCc1ccc(Cl)cc1Cl ZINC000104313948 559160276 /nfs/dbraw/zinc/16/02/76/559160276.db2.gz YGYUYAQZFAGVAP-UHFFFAOYSA-N 1 0 424.412 7.031 10 30 HKEERO CCCCCCCC[NH2+]Cc1cccc(OCC)c1OCc1ccccc1Cl ZINC000104318750 559160299 /nfs/dbraw/zinc/16/02/99/559160299.db2.gz TVYVZVJGSPXADZ-UHFFFAOYSA-N 1 0 403.994 6.768 10 30 HKEERO CCCCCCCC[NH2+]Cc1cccc(OCC)c1OCc1ccc(Cl)cc1 ZINC000104318955 559160327 /nfs/dbraw/zinc/16/03/27/559160327.db2.gz BNWDBMAITHXBMY-UHFFFAOYSA-N 1 0 403.994 6.768 10 30 HKEERO CCCCCCC[NH2+]Cc1cc(Br)c(OCCC)c(Br)c1 ZINC000104465055 559161063 /nfs/dbraw/zinc/16/10/63/559161063.db2.gz SGUWVXUFSDHQCM-UHFFFAOYSA-N 1 0 421.217 6.060 10 30 HKEERO CCCCCCCC[NH2+]Cc1cc(Br)c(OC)c(Br)c1 ZINC000104465272 560735870 /nfs/dbraw/zinc/73/58/70/560735870.db2.gz NMOABXQTZKMMIS-UHFFFAOYSA-N 1 0 407.190 5.670 10 30 HKEERO CCCCCCC[NH2+]Cc1cc(Br)cc(Br)c1OCCC ZINC000104466407 559161169 /nfs/dbraw/zinc/16/11/69/559161169.db2.gz VOGDNZKJBTWKBU-UHFFFAOYSA-N 1 0 421.217 6.060 10 30 HKEERO CCCCCCCC[NH2+]Cc1cc(Br)c(OCCC)c(OCC)c1 ZINC000104467943 559161149 /nfs/dbraw/zinc/16/11/49/559161149.db2.gz LGQXSOPMDHMMFT-UHFFFAOYSA-N 1 0 400.401 6.087 10 30 HKEERO CCCCCCCCC[N+](C)(CCCCCCCCC)CCCCCCCCC ZINC000108876191 717147674 /nfs/dbraw/zinc/14/76/74/717147674.db2.gz CLFBUVMLHRUTNJ-UHFFFAOYSA-N 1 0 410.795 9.685 10 30 HKEERO CCCCCCCCCCCCCCCCCC(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000110226634 559173106 /nfs/dbraw/zinc/17/31/06/559173106.db2.gz BJYOZDZOZKVTAH-UHFFFAOYSA-N 1 0 422.742 7.673 10 30 HKEERO CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C[C@@H](C)O)C[C@@H](C)O ZINC000111404637 717148180 /nfs/dbraw/zinc/14/81/80/717148180.db2.gz KWGDWSADXPENDJ-CLJLJLNGSA-N 1 0 420.702 6.466 10 30 HKEERO CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C[C@H](C)O)C[C@H](C)O ZINC000111404643 717148313 /nfs/dbraw/zinc/14/83/13/717148313.db2.gz KWGDWSADXPENDJ-UIOOFZCWSA-N 1 0 420.702 6.466 10 30 HKEERO CCCCCCCCCCCC[N+](C)(C)CCSc1c(C)c(C)cc(C)c1C ZINC000111473218 717148719 /nfs/dbraw/zinc/14/87/19/717148719.db2.gz ILJINGHTPLTDJO-UHFFFAOYSA-N 1 0 406.744 8.010 10 30 HKEERO CCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccc(Cl)cc1 ZINC000111896299 717148611 /nfs/dbraw/zinc/14/86/11/717148611.db2.gz VEJYWIGNOBBOHW-UHFFFAOYSA-O 1 0 410.066 6.344 10 30 HKEERO C=CC[N+](C)(C)CCCNC(=O)CCCCCCCCCCCCCCCCC ZINC000111901268 717149208 /nfs/dbraw/zinc/14/92/08/717149208.db2.gz FMFOOGXBHIMOOH-UHFFFAOYSA-O 1 0 409.723 7.017 10 30 HKEERO C=C(C)C(=O)OCC[N+](C)(C)Cc1ccc(CCCCCCCCCCCC)cc1 ZINC000111902097 717149023 /nfs/dbraw/zinc/14/90/23/717149023.db2.gz WWKMUTWKDBVVLX-UHFFFAOYSA-N 1 0 416.670 6.846 10 30 HKEERO CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(CC)CC ZINC000111903763 519992318 /nfs/dbraw/zinc/99/23/18/519992318.db2.gz CTIVIGXPNJJUKF-UHFFFAOYSA-O 1 0 411.739 7.241 10 30 HKEERO C=CC(=O)Nc1ccc(/N=N/c2ccc(NC(=O)C[N+](CC)(CC)CC)cc2)cc1 ZINC000137012249 569363582 /nfs/dbraw/zinc/36/35/82/569363582.db2.gz YHZQVGVGNPAAEH-UHFFFAOYSA-O 1 0 408.526 5.042 10 30 in-vitro HKEERO CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1 ZINC000169337862 717155904 /nfs/dbraw/zinc/15/59/04/717155904.db2.gz UAIJPSBMNIVEAS-UHFFFAOYSA-N 1 0 423.149 9.178 10 30 HKEERO C=CCC[NH+]1CCC2(CN(C(=O)c3c(F)cccc3F)c3ccc(Cl)cc32)CC1 ZINC000169620334 569039121 /nfs/dbraw/zinc/03/91/21/569039121.db2.gz QKPSTNGNDWHYCH-UHFFFAOYSA-N 1 0 416.899 5.188 10 30 in-vitro HKEERO CCCCCCCCCCCC#CC#CCCCCCCCCCC[n+]1ccccc1 ZINC000223744451 569363383 /nfs/dbraw/zinc/36/33/83/569363383.db2.gz SWFGTJAHFNAOSE-UHFFFAOYSA-N 1 0 422.721 8.413 10 30 HKEERO CCCCCCCCCCCCCC[N@+](Cc1ccccc1)(C[C@@H](C)O)C[C@H](C)O ZINC000256090911 717176026 /nfs/dbraw/zinc/17/60/26/717176026.db2.gz KWGDWSADXPENDJ-YXMKGMTQSA-N 1 0 420.702 6.466 10 30 HKEERO CCCCCCCCCCCCC/C=C\[C@H](O)[C@H](CO)[NH2+]CCCCCCCC ZINC000256104050 519985338 /nfs/dbraw/zinc/98/53/38/519985338.db2.gz CSRGRGSMEUKQSD-JGDLTZSBSA-N 1 0 411.715 6.916 10 30 HKEERO