smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(/N=C/c2c(C)c(Cl)c(C)c(Br)c2[O-])c(N)c1 ZINC000001052367 219359798 /nfs/dbraw/zinc/35/97/98/219359798.db2.gz OZXJGRLUDYICAM-IFRROFPPSA-N -1 0 367.674 5.066 10 30 FKEERM O=C([O-])c1ccc(/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1 ZINC000001507045 210358367 /nfs/dbraw/zinc/35/83/67/210358367.db2.gz JUOAJUNIIYKTRF-ZVHZXABRSA-N -1 0 354.409 5.138 10 30 FKEERM CCCCCOc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc1 ZINC000002357786 520250349 /nfs/dbraw/zinc/25/03/49/520250349.db2.gz FPNJTABJICDEAD-QNGOZBTKSA-N -1 0 366.490 5.059 10 30 FKEERM CC1(C)CCC(C)(C)c2cc(C(=O)/C=C/c3ccc(C(=O)[O-])cc3)ccc21 ZINC000005762192 204224431 /nfs/dbraw/zinc/22/44/31/204224431.db2.gz ZXQHMEUGMCXKLO-KPKJPENVSA-N -1 0 362.469 5.630 10 30 in-vivo FKEERM O=C([O-])c1cc(-c2ccc(/N=C/c3cccs3)cc2)nc2ccccc21 ZINC000005776913 570635679 /nfs/dbraw/zinc/63/56/79/570635679.db2.gz HHCGVVZSWPZTSI-LPYMAVHISA-N -1 0 358.422 5.412 10 30 FKEERM CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C)C(=O)[O-] ZINC000008689973 207240524 /nfs/dbraw/zinc/24/05/24/207240524.db2.gz CHQZBIVWDKADIA-GDWUOILNSA-N -1 0 353.547 5.613 10 30 FKEERM CCOc1cc(/C=N\O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 ZINC000011799014 210101193 /nfs/dbraw/zinc/10/11/93/210101193.db2.gz IPGILLIXXLKGPL-ZBKNUEDVSA-N -1 0 374.651 5.433 10 30 FKEERM CCCCCCCCCCC#CCOCc1ccc(CCC(=O)[O-])cc1 ZINC000014299799 560221182 /nfs/dbraw/zinc/22/11/82/560221182.db2.gz RYRHYCDBTFUGMI-UHFFFAOYSA-N -1 0 358.522 5.755 10 30 in-vitro FKEERM O=C([O-])CCCC#CC#CCCCCCCCCCCCc1ccco1 ZINC000015221845 560229563 /nfs/dbraw/zinc/22/95/63/560229563.db2.gz AZDANMRNWNLXOP-UHFFFAOYSA-N -1 0 356.506 5.985 10 30 in-vitro FKEERM N#Cc1c(C=C(c2ccccc2)c2ccccc2)cc(-c2ccccc2)[n-]c1=O ZINC000017377410 210236578 /nfs/dbraw/zinc/23/65/78/210236578.db2.gz RENLKIWQISQEEG-UHFFFAOYSA-N -1 0 374.443 5.502 10 30 FKEERM C=C(C)c1cccc(C(C)(C)NC(=O)Nc2sc(C)c(C)c2C(=O)[O-])c1 ZINC000020332763 210157144 /nfs/dbraw/zinc/15/71/44/210157144.db2.gz LRIVRRZBIXHUQG-UHFFFAOYSA-N -1 0 372.490 5.153 10 30 FKEERM CCCCOc1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)cc1 ZINC000036252949 205008636 /nfs/dbraw/zinc/00/86/36/205008636.db2.gz CNOMMKJQRBXDSY-ZHZULCJRSA-N -1 0 358.511 5.049 10 30 FKEERM O=C([O-])c1ccccc1/N=C/c1cn(Cc2ccccc2)c2ccccc12 ZINC000040570702 205073403 /nfs/dbraw/zinc/07/34/03/205073403.db2.gz HCBUNOKRZYVJFU-ZVHZXABRSA-N -1 0 354.409 5.138 10 30 FKEERM CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)[O-])cc21 ZINC000043589913 220948171 /nfs/dbraw/zinc/94/81/71/220948171.db2.gz LVYIDHZDGXAAGB-UHFFFAOYSA-N -1 0 353.462 5.618 10 30 FKEERM CCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)[O-])cc21 ZINC000043589914 208306997 /nfs/dbraw/zinc/30/69/97/208306997.db2.gz NRQVCAPJPIGXGU-UHFFFAOYSA-N -1 0 367.489 6.009 10 30 FKEERM CCCCCCCCCCCCCCCCNc1ncc(C(=O)[O-])cn1 ZINC000043705804 520000875 /nfs/dbraw/zinc/00/08/75/520000875.db2.gz VMBXUQXVTQTXOE-UHFFFAOYSA-N -1 0 363.546 6.068 10 30 FKEERM CCCCCCCCCCc1ccc(CNc2ccc(C(=O)[O-])cc2)cc1 ZINC000043706016 208307232 /nfs/dbraw/zinc/30/72/32/208307232.db2.gz AHUIKGPOEGPIDT-UHFFFAOYSA-N -1 0 367.533 6.680 10 30 FKEERM CCCCCC/C=C\CCCCCCCc1cc(O)cc(O)c1C(=O)[O-] ZINC000044430866 208316084 /nfs/dbraw/zinc/31/60/84/208316084.db2.gz ACSAQPSTIMIXGH-FPLPWBNLSA-N -1 0 362.510 6.206 10 30 FKEERM CCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)[O-])cc2)cc1 ZINC000059302577 520043078 /nfs/dbraw/zinc/04/30/78/520043078.db2.gz AMVHMKULOHFQSB-UHFFFAOYSA-N -1 0 370.445 5.343 10 30 FKEERM CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](C)C(=O)[O-] ZINC000059588537 212017626 /nfs/dbraw/zinc/01/76/26/212017626.db2.gz QFOLLQAEFFNUKU-GDWUOILNSA-N -1 0 354.531 6.040 10 30 FKEERM CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](C)C(=O)[O-] ZINC000059588543 212016565 /nfs/dbraw/zinc/01/65/65/212016565.db2.gz QFOLLQAEFFNUKU-OEIFXAAASA-N -1 0 354.531 6.040 10 30 FKEERM CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)[O-] ZINC000060154522 205284343 /nfs/dbraw/zinc/28/43/43/205284343.db2.gz GLJSCOCOXZOMDN-UHFFFAOYSA-N -1 0 354.575 7.072 10 30 in-vitro FKEERM O=C([O-])c1cc(-c2cccc(C(F)(F)F)c2F)cc(C(F)(F)F)c1 ZINC000065354845 205338377 /nfs/dbraw/zinc/33/83/77/205338377.db2.gz CICAERDITAPYHK-UHFFFAOYSA-N -1 0 352.205 5.229 10 30 FKEERM O=C([O-])c1cc(-c2ccc(F)c(C(F)(F)F)c2)cc(C(F)(F)F)c1 ZINC000065354873 221200799 /nfs/dbraw/zinc/20/07/99/221200799.db2.gz HPNUBWDQSRYLMJ-UHFFFAOYSA-N -1 0 352.205 5.229 10 30 FKEERM CCCCCCCCCCC[C@H](O)C[C@H](O)[C@H](CCCCCC)C(=O)[O-] ZINC000072399920 571191113 /nfs/dbraw/zinc/19/11/13/571191113.db2.gz NIMYTNQMVAFHGS-ACRUOGEOSA-N -1 0 372.590 5.690 10 30 in-vitro FKEERM COc1cc(C)ccc1/C=C\C(=O)c1ccc(OCc2ccccc2)cc1[O-] ZINC000085475853 522256068 /nfs/dbraw/zinc/25/60/68/522256068.db2.gz DYJRUULHFSTCQA-RAXLEYEMSA-N -1 0 374.436 5.184 10 30 FKEERM CCCCC/C=C\C/C=C/C=C\C=C/[C@H](S)[C@H](O)CCCC(=O)[O-] ZINC000095933127 221973265 /nfs/dbraw/zinc/97/32/65/221973265.db2.gz IWFOTPBOSHKMBA-CXBDEIACSA-N -1 0 352.540 5.096 10 30 FKEERM CCCCCCCC/C=C\CCCCCCCCCCCCC(=O)[O-] ZINC000096023476 221991630 /nfs/dbraw/zinc/99/16/30/221991630.db2.gz BRCMIDDAOIVEAZ-KTKRTIGZSA-N -1 0 352.603 8.059 10 30 FKEERM CCCCCCCCCCC[C@H](O)C[C@H](O)[C@@H](CCCCCC)C(=O)[O-] ZINC000097943131 222217171 /nfs/dbraw/zinc/21/71/71/222217171.db2.gz NIMYTNQMVAFHGS-HBMCJLEFSA-N -1 0 372.590 5.690 10 30 FKEERM CCCCCCCCCCOc1ccc(-c2ccc(C(=O)[O-])cc2)cc1 ZINC000100022514 222233392 /nfs/dbraw/zinc/23/33/92/222233392.db2.gz HQVTYOXUVQQMLD-UHFFFAOYSA-N -1 0 354.490 6.571 10 30 FKEERM CCCCCCCCCCCCCCCCCC(=O)NCCC(=O)[O-] ZINC000100029261 222233074 /nfs/dbraw/zinc/23/30/74/222233074.db2.gz XIHNYLYAFWVNQA-UHFFFAOYSA-N -1 0 355.563 5.839 10 30 FKEERM CCCCCCCC/C=C\CCCCCCCC(=O)[N-]S(C)(=O)=O ZINC000100036506 519968978 /nfs/dbraw/zinc/96/89/78/519968978.db2.gz MDGRAMOPSAFNEN-KHPPLWFESA-N -1 0 359.576 5.100 10 30 FKEERM CCCCCCCCCCCCCC(=O)[N-]S(=O)(=O)c1ccccc1 ZINC000100037067 519989074 /nfs/dbraw/zinc/98/90/74/519989074.db2.gz NQQHDFFMRAHIEN-UHFFFAOYSA-N -1 0 367.555 5.193 10 30 FKEERM CCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-] ZINC000100124764 520007329 /nfs/dbraw/zinc/00/73/29/520007329.db2.gz UNYKBGSYYHWZCB-UHFFFAOYSA-N -1 0 354.556 6.177 10 30 FKEERM CCCOC(=O)c1ccc(/N=C\c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000100209075 520222069 /nfs/dbraw/zinc/22/20/69/520222069.db2.gz FKYNWSRSQFDDQR-JMIUGGIZSA-N -1 0 352.217 5.016 10 30 FKEERM N#Cc1c(/N=C\c2cc(Cl)cc(Cl)c2[O-])sc2c1CCCC2 ZINC000100484645 222245225 /nfs/dbraw/zinc/24/52/25/222245225.db2.gz KHWNAJMRMRZOLM-ZBKNUEDVSA-N -1 0 351.258 5.262 10 30 FKEERM [O-]c1c(Cl)cc(Cl)cc1/C=N\c1ccc(Nc2ccccc2)cc1 ZINC000100485183 205944100 /nfs/dbraw/zinc/94/41/00/205944100.db2.gz DBYOPSAQYAKIQV-UUYOSTAYSA-N -1 0 357.240 6.193 10 30 FKEERM O=C1C(=O)C(CCCc2ccc(C3CCCCC3)cc2)=C([O-])c2ccccc21 ZINC000100486317 209214646 /nfs/dbraw/zinc/21/46/46/209214646.db2.gz ZGXOROLZOSNLNM-UHFFFAOYSA-N -1 0 374.480 5.792 10 30 FKEERM O=C1C(=O)C(CCC[C@@H]2CC[C@H]3CCCC[C@@H]3C2)=C([O-])c2ccccc21 ZINC000100486337 222245125 /nfs/dbraw/zinc/24/51/25/222245125.db2.gz IFXSMZUKQQEJIZ-BRWVUGGUSA-N -1 0 352.474 5.498 10 30 FKEERM CCCCCCCCCCCCCCCc1ccc(OCC(=O)[O-])cc1 ZINC000100890629 520006113 /nfs/dbraw/zinc/00/61/13/520006113.db2.gz XQJAULDKGPWBRW-UHFFFAOYSA-N -1 0 362.554 6.784 10 30 FKEERM CCCCCCCCOc1ccc(OC(=O)c2ccc(C(=O)[O-])cc2)cc1 ZINC000101005820 520043587 /nfs/dbraw/zinc/04/35/87/520043587.db2.gz DRLKKAKZBWMYHX-UHFFFAOYSA-N -1 0 370.445 5.343 10 30 FKEERM CCCCCCCCCCCCCCOc1ccc(C(=O)[O-])cc1F ZINC000101005839 520006030 /nfs/dbraw/zinc/00/60/30/520006030.db2.gz LEAWDXWLUWBELT-UHFFFAOYSA-N -1 0 352.490 6.604 10 30 FKEERM CCCCCCCCCCCCCCOc1ccc(C(=O)[O-])cc1Cl ZINC000101005844 520005130 /nfs/dbraw/zinc/00/51/30/520005130.db2.gz XGMGNAFOGXQSPS-UHFFFAOYSA-N -1 0 368.945 7.118 10 30 FKEERM CCCCCC/C=C\C/C=C\CCCCCCc1cccc(O)c1C(=O)[O-] ZINC000102987520 519946629 /nfs/dbraw/zinc/94/66/29/519946629.db2.gz PMGKOLPVIGDSFS-NQLNTKRDSA-N -1 0 372.549 7.056 10 30 FKEERM CCCCCCCCCCC[C@H](O)C[C@@H](O)[C@@H](CCCCCC)C(=O)[O-] ZINC000103644526 209254823 /nfs/dbraw/zinc/25/48/23/209254823.db2.gz NIMYTNQMVAFHGS-PWRODBHTSA-N -1 0 372.590 5.690 10 30 FKEERM CCCCCCCCCCC[C@@H](O)C[C@@H](O)[C@@H](CCCCCC)C(=O)[O-] ZINC000103644529 209254624 /nfs/dbraw/zinc/25/46/24/209254624.db2.gz NIMYTNQMVAFHGS-NJDAHSKKSA-N -1 0 372.590 5.690 10 30 FKEERM CCCCCCCC[C@@](O)(CCCOC(=O)CCCCCCC)C(=O)[O-] ZINC000103844344 222343917 /nfs/dbraw/zinc/34/39/17/222343917.db2.gz ZDVKDCGJFSSEPP-OAQYLSRUSA-N -1 0 372.546 5.237 10 30 FKEERM CCCCCCCC[C@](O)(CCCOC(=O)CCCCCCC)C(=O)[O-] ZINC000103844350 222343354 /nfs/dbraw/zinc/34/33/54/222343354.db2.gz ZDVKDCGJFSSEPP-NRFANRHFSA-N -1 0 372.546 5.237 10 30 FKEERM CCCCCCCCCCCCCCCCCCNC(=O)/C=C\C(=O)[O-] ZINC000110436310 209322620 /nfs/dbraw/zinc/32/26/20/209322620.db2.gz NWODYZCQADERLP-HNENSFHCSA-N -1 0 367.574 6.005 10 30 FKEERM CCCCCCCCCCCC[C@@H](CCCCCCCCCC)C(=O)[O-] ZINC000111492948 206083536 /nfs/dbraw/zinc/08/35/36/206083536.db2.gz OYXVDHZABMXCMX-HSZRJFAPSA-N -1 0 368.646 8.529 10 30 FKEERM CCCCCCCCCCCC[C@H](CCCCCCCCCC)C(=O)[O-] ZINC000111492951 206084337 /nfs/dbraw/zinc/08/43/37/206084337.db2.gz OYXVDHZABMXCMX-QHCPKHFHSA-N -1 0 368.646 8.529 10 30 FKEERM CCCCCCCCCCCCCCCc1nc2cc(C(=O)[O-])ccc2[nH]1 ZINC000111891997 520004850 /nfs/dbraw/zinc/00/48/50/520004850.db2.gz SWSLUNUYJRKPMS-UHFFFAOYSA-N -1 0 372.553 6.895 10 30 FKEERM CCCCCCCCCCCCN1C(=O)C[C@H](C(=O)[O-])[C@H]1c1ccccc1 ZINC000111892808 222494955 /nfs/dbraw/zinc/49/49/55/222494955.db2.gz DTUMBPIYQSQFQV-RBBKRZOGSA-N -1 0 373.537 5.582 10 30 FKEERM CCCCCCCCCCCCN1C(=O)C[C@H](C(=O)[O-])[C@@H]1c1ccccc1 ZINC000111892811 206086856 /nfs/dbraw/zinc/08/68/56/206086856.db2.gz DTUMBPIYQSQFQV-UNMCSNQZSA-N -1 0 373.537 5.582 10 30 FKEERM CCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)[O-] ZINC000111899558 222494693 /nfs/dbraw/zinc/49/46/93/222494693.db2.gz GIGYJAKGGCCFLM-UHFFFAOYSA-N -1 0 370.574 6.656 10 30 FKEERM C=C1CC[C@@H]2[C@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)[O-] ZINC000225453638 518662416 /nfs/dbraw/zinc/66/24/16/518662416.db2.gz NJMFZDTYMRZXER-CVFFNHBXSA-N -1 0 364.526 5.219 10 30 FKEERM C=C1CC[C@@H]2[C@](C)(COC(C)=O)CCC[C@]2(C)[C@@H]1CC[C@@H](C)CC(=O)[O-] ZINC000253393565 518663690 /nfs/dbraw/zinc/66/36/90/518663690.db2.gz NJMFZDTYMRZXER-DDJZRCTDSA-N -1 0 364.526 5.219 10 30 FKEERM C=C1CC[C@@H]2[C@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)[O-] ZINC000253393566 518663822 /nfs/dbraw/zinc/66/38/22/518663822.db2.gz NJMFZDTYMRZXER-GYIABGQCSA-N -1 0 364.526 5.219 10 30 FKEERM C=C1CC[C@@H]2[C@](C)(COC(C)=O)CCC[C@]2(C)[C@@H]1CC[C@H](C)CC(=O)[O-] ZINC000253393569 518662828 /nfs/dbraw/zinc/66/28/28/518662828.db2.gz NJMFZDTYMRZXER-KMUCGFTESA-N -1 0 364.526 5.219 10 30 FKEERM