smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCCCCCCCc1ccc(OCCC(=O)[O-])cc1 ZINC000100890909 520005579 /nfs/dbraw/zinc/00/55/79/520005579.db2.gz CLBCBWKRUYYJOJ-UHFFFAOYSA-N -1 0 376.581 7.174 10 30 GKEERM CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)[O-])cc2)cc1 ZINC000059302581 520021067 /nfs/dbraw/zinc/02/10/67/520021067.db2.gz GNNYBHDTWHXJPA-UHFFFAOYSA-N -1 0 398.499 6.124 10 30 GKEERM O=[N+]([O-])c1cc(Cl)cc(C=NNc2cc(C(F)(F)F)ccc2Cl)c1[O-] ZINC000038165905 527331524 /nfs/dbraw/zinc/33/15/24/527331524.db2.gz CFUYWHFXPCKLMS-CGOBSMCZSA-N -1 0 394.136 5.072 10 30 GKEERM CCCCCCCCCCCCCC[C@H](C(=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000103655661 520007801 /nfs/dbraw/zinc/00/78/01/520007801.db2.gz XKHBDJWKHUISQD-NRFANRHFSA-N -1 0 377.525 6.854 10 30 GKEERM CCCCCCCCCC[C@H](CCCCCCCC)COS(=O)(=O)[O-] ZINC000100051543 520025833 /nfs/dbraw/zinc/02/58/33/520025833.db2.gz HTICBIANTYCPMS-FQEVSTJZSA-N -1 0 378.619 6.703 10 30 GKEERM CCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)[O-])cc2)cc1 ZINC000101005856 520028797 /nfs/dbraw/zinc/02/87/97/520028797.db2.gz BQFFJDOTTHTCRJ-UHFFFAOYSA-N -1 0 384.472 5.733 10 30 GKEERM CCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)[O-])cc2)cc1F ZINC000101005901 520042751 /nfs/dbraw/zinc/04/27/51/520042751.db2.gz PMLFCZZVAOCDMK-UHFFFAOYSA-N -1 0 388.435 5.482 10 30 GKEERM CCCCC[C@@H]1C(=O)/C(=C\c2ccc(Br)cc2)C[C@H]1CC(=O)[O-] ZINC000033888923 520294958 /nfs/dbraw/zinc/29/49/58/520294958.db2.gz ITQIFTCSKNMRIM-SILSCELHSA-N -1 0 379.294 5.093 10 30 GKEERM Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C\c2c[nH]c3ccccc23)cc1 ZINC000004980076 525616051 /nfs/dbraw/zinc/61/60/51/525616051.db2.gz BDCJLWCVMJOTKN-IWIPYMOSSA-N -1 0 389.480 5.028 10 30 GKEERM CC(C)(C)c1cc(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)cc(C(C)(C)C)c1O ZINC000013815446 570792173 /nfs/dbraw/zinc/79/21/73/570792173.db2.gz NCPUJBXAEWQFRN-FMIVXFBMSA-N -1 0 380.484 5.582 10 30 GKEERM CC1(C)[C@@H](C(=O)Nc2ccccc2/N=C/c2ccc(F)cc2)CC[C@@]1(C)C(=O)[O-] ZINC000006782544 209685844 /nfs/dbraw/zinc/68/58/44/209685844.db2.gz KOAXGMMXHDZHEQ-SXRSNHDLSA-N -1 0 396.462 5.042 10 30 GKEERM C=C(C)c1cccc(C(C)(C)NC(=O)Nc2sc3c(c2C(=O)[O-])CCC3)c1 ZINC000020334687 203782981 /nfs/dbraw/zinc/78/29/81/203782981.db2.gz AKQSCADCKGIGOV-UHFFFAOYSA-N -1 0 384.501 5.025 10 30 GKEERM CC1(C)[C@@H](C(=O)Nc2ccccc2/N=C/c2ccc(F)cc2)CC[C@]1(C)C(=O)[O-] ZINC000006782545 220960972 /nfs/dbraw/zinc/96/09/72/220960972.db2.gz KOAXGMMXHDZHEQ-PXMKGOGNSA-N -1 0 396.462 5.042 10 30 GKEERM CCCCCCCC[C@@H](c1ccccc1)N(CCCCCCC(=O)[O-])C(C)=O ZINC000169334141 222534032 /nfs/dbraw/zinc/53/40/32/222534032.db2.gz MSOAFMARRAYTGR-QHCPKHFHSA-N -1 0 389.580 6.362 10 30 GKEERM CCCCCCCCCCCCCCCCCC(=O)N[C@H](CS)C(=O)[O-] ZINC000097975938 519992024 /nfs/dbraw/zinc/99/20/24/519992024.db2.gz VJUDNRUDRQLCDX-LJQANCHMSA-N -1 0 387.630 5.747 10 30 GKEERM CCCCCCCCCCOc1ccc(OC(=O)c2ccc(C(=O)[O-])cc2)cc1 ZINC000101005828 520022825 /nfs/dbraw/zinc/02/28/25/520022825.db2.gz IABIBGVUNKQAIK-UHFFFAOYSA-N -1 0 398.499 6.124 10 30 GKEERM CCCCCCCCCOc1ccc(OC(=O)c2ccc(C(=O)[O-])cc2)cc1 ZINC000101005826 520029288 /nfs/dbraw/zinc/02/92/88/520029288.db2.gz QXDTXDXQWDAQIS-UHFFFAOYSA-N -1 0 384.472 5.733 10 30 GKEERM CC(=NN=Cc1cc(Cl)cc(Cl)c1[O-])c1cc([N+](=O)[O-])ccc1Cl ZINC000255004263 526387528 /nfs/dbraw/zinc/38/75/28/526387528.db2.gz WRPSBCXQTOKNSF-UHFFFAOYSA-N -1 0 386.622 5.104 10 30 GKEERM CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)cc2[O-])cc(CC=C(C)C)c1O ZINC000004097695 560194913 /nfs/dbraw/zinc/19/49/13/560194913.db2.gz PEKZTKWPHQWTIM-KPKJPENVSA-N -1 0 392.495 5.717 10 30 biogenic,in-vitro GKEERM CCCCC[C@H]1O[C@@H]1C/C=C\C/C=C\CC=CCCCC(=O)[N-]S(C)(=O)=O ZINC000027646456 570438025 /nfs/dbraw/zinc/43/80/25/570438025.db2.gz UPGGGACSUDOHOT-NBEFSIDISA-N -1 0 397.581 5.259 10 30 GKEERM CC(C)=CCC/C(C)=C/COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c([O-])c1 ZINC000014777830 221316794 /nfs/dbraw/zinc/31/67/94/221316794.db2.gz YGNHPWQWWZLUBY-UHGDPLQBSA-N -1 0 392.495 6.065 10 30 biogenic,in-vitro GKEERM CCCCC[C@@H]1C(=O)/C(=C\c2ccc(Br)cc2)C[C@@H]1CC(=O)[O-] ZINC000036043415 520295112 /nfs/dbraw/zinc/29/51/12/520295112.db2.gz ITQIFTCSKNMRIM-ZPGCQJFOSA-N -1 0 379.294 5.093 10 30 GKEERM CCOC(=O)c1c(/N=C/c2cc(Cl)cc(Cl)c2[O-])sc2c1CCCC2 ZINC000100034758 521375768 /nfs/dbraw/zinc/37/57/68/521375768.db2.gz LRQQPERDYIUNJL-ZVBGSRNCSA-N -1 0 398.311 5.567 10 30 GKEERM Cc1cc(C)c(/N=C\c2cc(Br)c([O-])c(Br)c2)c(C)c1 ZINC000100113444 524212822 /nfs/dbraw/zinc/21/28/22/524212822.db2.gz ZVVPXFJLJMYWCZ-UWVJOHFNSA-N -1 0 397.110 5.593 10 30 GKEERM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc(Br)c(Cl)c1 ZINC000100032281 526324536 /nfs/dbraw/zinc/32/45/36/526324536.db2.gz WEXVOIDJOWWTPW-NGYBGAFCSA-N -1 0 379.468 5.866 10 30 GKEERM O=C(Nc1ccccc1)c1ccccc1/N=C\c1cc(Cl)cc(Cl)c1[O-] ZINC000100456693 527400432 /nfs/dbraw/zinc/40/04/32/527400432.db2.gz HWTVYUBDPHVVOS-FMCGGJTJSA-N -1 0 385.250 5.702 10 30 GKEERM CCCCC[C@@H]1O[C@@H]1C/C=C\C/C=C\CC=CCCCC(=O)[N-]S(C)(=O)=O ZINC000027646452 570438054 /nfs/dbraw/zinc/43/80/54/570438054.db2.gz UPGGGACSUDOHOT-SZSUXLJXSA-N -1 0 397.581 5.259 10 30 GKEERM CCCCCCCCCCCCC[C@@]1(CCCC(=O)[O-])OCC(C)(C)N1O ZINC000006920442 570499086 /nfs/dbraw/zinc/49/90/86/570499086.db2.gz CJYIFEMDKHNCMY-QFIPXVFZSA-N -1 0 385.589 6.139 10 30 GKEERM CCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)[O-] ZINC000085589838 519993937 /nfs/dbraw/zinc/99/39/37/519993937.db2.gz YQPHTLSGFSVOOM-UHFFFAOYSA-N -1 0 397.644 7.009 10 30 endogenous,in-man GKEERM O=C([O-])c1cc(Cl)ccc1-c1ccc(/C=C2/Sc3ccccc3C2=O)o1 ZINC000059597113 526345884 /nfs/dbraw/zinc/34/58/84/526345884.db2.gz PXJOYEWQYQOGBC-VCHYOVAHSA-N -1 0 382.824 5.628 10 30 GKEERM C/C(=N\N=C\c1cc(Cl)cc(Cl)c1[O-])c1cc([N+](=O)[O-])ccc1Cl ZINC000004277570 204035630 /nfs/dbraw/zinc/03/56/30/204035630.db2.gz WRPSBCXQTOKNSF-OKXCLTPOSA-N -1 0 386.622 5.104 10 30 GKEERM CCN1C(=O)/C(=C/c2ccc(C(C)C)cc2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000008227358 204266959 /nfs/dbraw/zinc/26/69/59/204266959.db2.gz WWUNNTYJYXYMPQ-CUNLUVCHSA-N -1 0 394.496 5.132 10 30 GKEERM CCCCCCCC/C=C\CCCCCCCC(=O)OCCS(=O)(=O)[O-] ZINC000111853067 519968735 /nfs/dbraw/zinc/96/87/35/519968735.db2.gz DHNWFKDQGWAXQE-KTKRTIGZSA-N -1 0 390.586 5.455 10 30 GKEERM CCCCCCCCCCCCCCCCOc1ccc(C(=O)[O-])cc1Cl ZINC000101005848 520001071 /nfs/dbraw/zinc/00/10/71/520001071.db2.gz NVWDMHUIHYQABV-UHFFFAOYSA-N -1 0 396.999 7.898 10 30 GKEERM CCCCCCCCCC[C@@H](CCCCCCCC)COS(=O)(=O)[O-] ZINC000100051546 520025249 /nfs/dbraw/zinc/02/52/49/520025249.db2.gz HTICBIANTYCPMS-HXUWFJFHSA-N -1 0 378.619 6.703 10 30 GKEERM CC1(C)CCC(C)(C)c2cc(C(=NO)c3cc4cc(C(=O)[O-])ccc4[nH]3)ccc21 ZINC000575332945 570931846 /nfs/dbraw/zinc/93/18/46/570931846.db2.gz CTYNDNYSDMIEPV-UHFFFAOYSA-N -1 0 390.483 5.442 10 30 GKEERM CCCCCCCCCCCCCCCCCCN1C[C@@H](C(=O)[O-])CC1=O ZINC000097972165 519994798 /nfs/dbraw/zinc/99/47/98/519994798.db2.gz YNVVGWVZIYAFNV-NRFANRHFSA-N -1 0 381.601 6.181 10 30 GKEERM CCCCCCCCCCCCC[C@H](CC(=O)[O-])c1cccc2ccccc21 ZINC000103843432 520006961 /nfs/dbraw/zinc/00/69/61/520006961.db2.gz IDJFSWXVVHFOAU-HSZRJFAPSA-N -1 0 382.588 8.099 10 30 GKEERM CCCCCCCCCCCCCC[C@@H](C(=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000103655665 520007138 /nfs/dbraw/zinc/00/71/38/520007138.db2.gz XKHBDJWKHUISQD-OAQYLSRUSA-N -1 0 377.525 6.854 10 30 GKEERM CCCCCCCCCCCCC[C@@H](CC(=O)[O-])c1cccc2ccccc21 ZINC000103843429 520008096 /nfs/dbraw/zinc/00/80/96/520008096.db2.gz IDJFSWXVVHFOAU-QHCPKHFHSA-N -1 0 382.588 8.099 10 30 GKEERM COC(=O)c1c(/N=C/c2cc(Cl)cc(Cl)c2[O-])sc2c1CCCC2 ZINC000100034750 521748238 /nfs/dbraw/zinc/74/82/38/521748238.db2.gz ZRTSTBPYFPGPQJ-DNTJNYDQSA-N -1 0 384.284 5.177 10 30 GKEERM CCCCCCCCCCCCCCCC(=O)[N-]S(=O)(=O)c1ccccc1 ZINC000100037061 519991419 /nfs/dbraw/zinc/99/14/19/519991419.db2.gz IRQMDDZMWYIJSP-UHFFFAOYSA-N -1 0 395.609 5.973 10 30 GKEERM CCCCCCCCCCCCCCCCCCN1C[C@H](C(=O)[O-])CC1=O ZINC000097972164 519995051 /nfs/dbraw/zinc/99/50/51/519995051.db2.gz YNVVGWVZIYAFNV-OAQYLSRUSA-N -1 0 381.601 6.181 10 30 GKEERM CCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)[O-] ZINC000100309955 520001643 /nfs/dbraw/zinc/00/16/43/520001643.db2.gz VCLGPSQEYABDHT-UHFFFAOYSA-N -1 0 390.564 7.023 10 30 GKEERM CCCCCCCCCCCCOc1ccc(C(=O)[O-])cc1Br ZINC000101005836 520012234 /nfs/dbraw/zinc/01/22/34/520012234.db2.gz SGBRTDHDBHCWTQ-UHFFFAOYSA-N -1 0 385.342 6.447 10 30 GKEERM COc1ccc(/C=N/c2ccc([O-])c(-c3nc4cc(C)ccc4o3)c2)cc1OC ZINC000103775097 523451834 /nfs/dbraw/zinc/45/18/34/523451834.db2.gz BBVQSRNUMAUNPQ-ZMOGYAJESA-N -1 0 388.423 5.277 10 30 GKEERM O=[N+]([O-])c1cc(Cl)cc(C=NNc2c(Cl)cc(Cl)cc2Cl)c1[O-] ZINC000034106748 527331291 /nfs/dbraw/zinc/33/12/91/527331291.db2.gz LJUNXGHYALCNFH-BLLMUTORSA-N -1 0 395.029 5.360 10 30 GKEERM CCCCC[C@@H]1O[C@H]1C/C=C\C/C=C\CC=CCCCC(=O)[N-]S(C)(=O)=O ZINC000027646459 570437954 /nfs/dbraw/zinc/43/79/54/570437954.db2.gz UPGGGACSUDOHOT-OFRRZYGASA-N -1 0 397.581 5.259 10 30 GKEERM CCCCCCCCCCCCCCCCOc1cc(C(=O)[O-])ccc1N ZINC000169336651 570780640 /nfs/dbraw/zinc/78/06/40/570780640.db2.gz RPRJQTIHSOCHRF-UHFFFAOYSA-N -1 0 377.569 6.827 10 30 GKEERM