smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccccc1/C=N/n1c2ccccc2c2ccccc21 ZINC000001954744 169765162 /nfs/dbraw/zinc/76/51/62/169765162.db2.gz QHQJGFQRVILUJG-DEDYPNTBSA-N -1 3 286.334 4.382 50 30 CIEAHM N#Cc1c(SCc2ccccc2)n[n-]c1-c1cccs1 ZINC000009156745 170365269 /nfs/dbraw/zinc/36/52/69/170365269.db2.gz CSXOFEOEURWJKT-UHFFFAOYSA-N -1 3 297.408 4.302 50 30 CIEAHM [O-]c1ccc(Cl)cc1/C=N/Cc1cccc(Cl)c1 ZINC000044835590 175262486 /nfs/dbraw/zinc/26/24/86/175262486.db2.gz OSPFSTGYOBWPJI-RQZCQDPDSA-N -1 3 280.154 4.318 50 30 CIEAHM CCOc1ccc(C/N=C/c2cc(Cl)ccc2[O-])cc1 ZINC000044835571 175262583 /nfs/dbraw/zinc/26/25/83/175262583.db2.gz UFLYJZSPANYCMF-WOJGMQOQSA-N -1 3 289.762 4.063 50 30 CIEAHM [O-]c1ccccc1/N=C/c1ccc(Cl)cc1Cl ZINC000000040874 566906633 /nfs/dbraw/zinc/90/66/33/566906633.db2.gz UBZWRNKGIUVYLN-LZYBPNLTSA-N -1 3 266.127 4.450 50 30 CIEAHM [O-]c1ccccc1C=Nc1ccc(Cl)c(Cl)c1 ZINC000252427082 566972533 /nfs/dbraw/zinc/97/25/33/566972533.db2.gz VWMZWOFWWGXAIA-UHFFFAOYSA-N -1 3 266.127 4.450 50 30 CIEAHM C=CCc1cccc(C=Nc2ccc3[nH]c(C)nc3c2)c1[O-] ZINC000252462718 567051168 /nfs/dbraw/zinc/05/11/68/567051168.db2.gz VOVWFTCEEHESHA-UHFFFAOYSA-N -1 3 291.354 4.056 50 30 CIEAHM CCN(CC)c1ccc(C=Nc2cc(C)ccc2[O-])c(O)c1 ZINC000252462779 567052043 /nfs/dbraw/zinc/05/20/43/567052043.db2.gz WESTYXAXFZMOJD-UHFFFAOYSA-N -1 3 298.386 4.003 50 30 CIEAHM [O-]c1ccccc1C=Nc1ccc(OC(F)(F)F)cc1 ZINC000252460497 567052079 /nfs/dbraw/zinc/05/20/79/567052079.db2.gz FWTXMJWTZIVSCY-UHFFFAOYSA-N -1 3 281.233 4.041 50 30 CIEAHM [O-]c1cc(O)ccc1C=Nc1cccc2ccccc21 ZINC000252462302 567052250 /nfs/dbraw/zinc/05/22/50/567052250.db2.gz RJBRMIUDYFYKSS-UHFFFAOYSA-N -1 3 263.296 4.002 50 30 CIEAHM CC(=Nc1ccc(Br)cc1)c1ccccc1[O-] ZINC000252604091 567066252 /nfs/dbraw/zinc/06/62/52/567066252.db2.gz FWESZTWIGWLWBB-UHFFFAOYSA-N -1 3 290.160 4.295 50 30 CIEAHM [O-]/N=C(\Nc1ccc(Cl)cc1)c1ccccc1Cl ZINC000013138732 567116868 /nfs/dbraw/zinc/11/68/68/567116868.db2.gz XTPWICDBNDGMGM-UHFFFAOYSA-N -1 3 281.142 4.241 50 30 CIEAHM [O-]c1ccccc1/C=N\c1ccc(C(F)(F)F)cc1 ZINC000095481359 567136836 /nfs/dbraw/zinc/13/68/36/567136836.db2.gz GTJJEUWREOQQJC-NVMNQCDNSA-N -1 3 265.234 4.162 50 30 CIEAHM Cc1ccc([O-])c(/N=C/c2ccc(Br)s2)c1 ZINC000000046295 567816869 /nfs/dbraw/zinc/81/68/69/567816869.db2.gz PNUAFVCAFLSUGV-VGOFMYFVSA-N -1 3 296.189 4.275 50 30 CIEAHM COc1cc(/N=C/c2ccccc2[O-])cc(C(F)(F)F)c1 ZINC000001045311 567835677 /nfs/dbraw/zinc/83/56/77/567835677.db2.gz GBXYQLGIWHHUOQ-DJKKODMXSA-N -1 3 295.260 4.170 50 30 CIEAHM N#Cc1cccc(/N=C/c2c([O-])ccc3ccccc23)c1 ZINC000100004250 567911883 /nfs/dbraw/zinc/91/18/83/567911883.db2.gz YYDHTZMSSFTUTH-UDWIEESQSA-N -1 3 272.307 4.168 50 30 CIEAHM COc1ccc(C(F)(F)F)cc1/N=C/c1ccccc1[O-] ZINC000101628243 567914960 /nfs/dbraw/zinc/91/49/60/567914960.db2.gz BCDJTFRAJZNAEH-DJKKODMXSA-N -1 3 295.260 4.170 50 30 CIEAHM Cc1ccccc1/N=C/c1cc(Br)ccc1[O-] ZINC000101671556 567914995 /nfs/dbraw/zinc/91/49/95/567914995.db2.gz VAEGUSSKFYGAKA-CXUHLZMHSA-N -1 3 290.160 4.214 50 30 CIEAHM [O-]c1ccccc1/C=N/c1cc(Cl)cc(Cl)c1 ZINC000000297589 570218780 /nfs/dbraw/zinc/21/87/80/570218780.db2.gz DFTXPRKSKLPTAS-LZYBPNLTSA-N -1 3 266.127 4.450 50 30 CIEAHM [O-]c1ccccc1/C=N/c1cc(Cl)ccc1Cl ZINC000100037341 570257097 /nfs/dbraw/zinc/25/70/97/570257097.db2.gz QUHYROKUZIGSDC-LZYBPNLTSA-N -1 3 266.127 4.450 50 30 CIEAHM [O-]c1ccc(Cl)cc1/C=N/CCc1c[nH]c2ccccc12 ZINC000100457944 570258876 /nfs/dbraw/zinc/25/88/76/570258876.db2.gz YDECGWOMNGFHHP-VXLYETTFSA-N -1 3 298.773 4.189 50 30 CIEAHM [O-]c1cccc(/C=N/c2cccc(C(F)(F)F)c2)c1 ZINC000000280760 230365904 /nfs/dbraw/zinc/36/59/04/230365904.db2.gz LVBSDWKYZVGTGC-GIJQJNRQSA-N -1 3 265.234 4.162 50 30 CIEAHM O=C(/C=C\c1ccccc1C(F)(F)F)c1cccc([O-])c1 ZINC000096792712 185114829 /nfs/dbraw/zinc/11/48/29/185114829.db2.gz VFYYOTLNMIESEL-HJWRWDBZSA-N -1 3 292.256 4.307 50 30 CIEAHM COc1ccccc1/N=C/c1c([O-])ccc2ccccc21 ZINC000000061305 169522375 /nfs/dbraw/zinc/52/23/75/169522375.db2.gz JWZBXRAHIARYPU-XDHOZWIPSA-N -1 3 277.323 4.305 50 30 CIEAHM [O-]c1ccc(Cl)cc1C=NNc1cccc2cccnc21 ZINC000005344599 170088376 /nfs/dbraw/zinc/08/83/76/170088376.db2.gz PHNYXYJKVOKWSS-VXLYETTFSA-N -1 3 297.745 4.040 50 30 CIEAHM Cc1cc(/N=C\c2cc(Cl)ccc2[O-])ccc1F ZINC000040477024 174282782 /nfs/dbraw/zinc/28/27/82/174282782.db2.gz WADGOOJVZJKKBA-IUXPMGMMSA-N -1 3 263.699 4.244 50 30 CIEAHM O=C(/C=C/c1ccccc1[O-])c1cc2ccccc2o1 ZINC000003886188 260013576 /nfs/dbraw/zinc/01/35/76/260013576.db2.gz DEGGMFLARURDBZ-MDZDMXLPSA-N -1 3 264.280 4.035 50 30 CIEAHM COc1ccc(N=Cc2c([O-])ccc3ccccc32)cc1 ZINC000253618216 566831357 /nfs/dbraw/zinc/83/13/57/566831357.db2.gz KIZFMCMRXXHNJT-UHFFFAOYSA-N -1 3 277.323 4.305 50 30 CIEAHM [O-]c1ccccc1/C=N/c1ccc(Cl)cc1Cl ZINC000016980539 566897220 /nfs/dbraw/zinc/89/72/20/566897220.db2.gz NHPGNCXLFDEGAR-LZYBPNLTSA-N -1 3 266.127 4.450 50 30 CIEAHM CCCCCCCCCOC(=O)c1ccc([O-])cc1 ZINC000002566003 566958682 /nfs/dbraw/zinc/95/86/82/566958682.db2.gz MBNSKHJDYXPONL-UHFFFAOYSA-N -1 3 264.365 4.300 50 30 CIEAHM COc1ccc2ccccc2c1C=Nc1ccc([O-])cc1 ZINC000252460897 567051324 /nfs/dbraw/zinc/05/13/24/567051324.db2.gz IYXFSAQHSMGCGO-UHFFFAOYSA-N -1 3 277.323 4.305 50 30 CIEAHM Cc1ccc(N=Cc2cc([N+](=O)[O-])ccc2Cl)c([O-])c1 ZINC000252462542 567052299 /nfs/dbraw/zinc/05/22/99/567052299.db2.gz UAVXWCQMXIYUAE-UHFFFAOYSA-N -1 3 290.706 4.013 50 30 CIEAHM [O-]c1ccccc1C=NNc1ccc(Cl)c(Cl)c1 ZINC000004647057 567858592 /nfs/dbraw/zinc/85/85/92/567858592.db2.gz NYSWVGWHLUIFLR-LZYBPNLTSA-N -1 3 281.142 4.145 50 30 CIEAHM CC(C)n1c2ccccc2nc1/N=C/c1ccccc1[O-] ZINC000013122062 567864780 /nfs/dbraw/zinc/86/47/80/567864780.db2.gz XQLAHCXXKWWYQP-WOJGMQOQSA-N -1 3 279.343 4.073 50 30 CIEAHM C[C@H](/N=C/c1cc(Cl)ccc1[O-])c1ccccc1 ZINC000018066687 567876378 /nfs/dbraw/zinc/87/63/78/567876378.db2.gz ZSMSDVYTRZIQCV-MUOOZZNISA-N -1 3 259.736 4.226 50 30 CIEAHM O=C1c2cccc([O-])c2C/C1=C/c1cccc2ccccc12 ZINC000011335850 570219767 /nfs/dbraw/zinc/21/97/67/570219767.db2.gz ZDLOEQUBIDZTGL-PTNGSMBKSA-N -1 3 286.330 4.368 50 30 CIEAHM [O-]c1ccccc1/C=N\c1cccc(Cl)c1Cl ZINC000016980537 570225970 /nfs/dbraw/zinc/22/59/70/570225970.db2.gz IOZIARNNNFGVFD-PXNMLYILSA-N -1 3 266.127 4.450 50 30 CIEAHM [O-]c1ccc(/C=N/c2ccc3ccccc3c2)c(O)c1 ZINC000100461521 570258931 /nfs/dbraw/zinc/25/89/31/570258931.db2.gz HNJMUNLPLGCOQZ-WOJGMQOQSA-N -1 3 263.296 4.002 50 30 CIEAHM [O-]c1cc(O)ccc1/C=N/c1ccc2ccccc2c1 ZINC000100461521 570258934 /nfs/dbraw/zinc/25/89/34/570258934.db2.gz HNJMUNLPLGCOQZ-WOJGMQOQSA-N -1 3 263.296 4.002 50 30 CIEAHM Cc1c([O-])cc(C(=O)/C=C\c2ccccc2)cc1Cl ZINC000096936099 185132978 /nfs/dbraw/zinc/13/29/78/185132978.db2.gz AGGZPVYBILWIMK-FPLPWBNLSA-N -1 3 272.731 4.250 50 30 CIEAHM O=[N+]([O-])c1ccc(N=Cc2c([O-])ccc3ccccc32)cc1 ZINC000253618235 256892598 /nfs/dbraw/zinc/89/25/98/256892598.db2.gz OFXWURJGINWIEW-UHFFFAOYSA-N -1 3 292.294 4.204 50 30 CIEAHM CC(=N[O-])C1=CC(=NNc2ccccc2)C(C)=CC1=O ZINC000005538665 170110292 /nfs/dbraw/zinc/11/02/92/170110292.db2.gz GZFCILPWHLOEQG-WWWFFXTOSA-N -1 3 269.304 4.314 50 30 CIEAHM [O-]c1ccccc1/C=N/c1ccc(Cc2ccncc2)cc1 ZINC000012575563 170498604 /nfs/dbraw/zinc/49/86/04/170498604.db2.gz PGXIRESFZPUIOL-KGENOOAVSA-N -1 3 288.350 4.129 50 30 CIEAHM [O-]c1ccccc1/C=N\c1cccc2c1CCCC2 ZINC000022727259 171396574 /nfs/dbraw/zinc/39/65/74/171396574.db2.gz UGWWCVVXRBXSCH-PDGQHHTCSA-N -1 3 251.329 4.022 50 30 CIEAHM [O-]c1ccc(Cl)cc1/C=N/Cc1ccccc1Cl ZINC000044835586 175262283 /nfs/dbraw/zinc/26/22/83/175262283.db2.gz GOTKZZSTMJNCJP-RQZCQDPDSA-N -1 3 280.154 4.318 50 30 CIEAHM [O-]N=C(CSc1ccccc1)CSc1ccccc1 ZINC000001388273 260004211 /nfs/dbraw/zinc/00/42/11/260004211.db2.gz VQBVANXRHICWME-UHFFFAOYSA-N -1 3 289.425 4.401 50 30 CIEAHM Cc1cc(/N=C/c2ccccc2[O-])ccc1Br ZINC000002163606 566912167 /nfs/dbraw/zinc/91/21/67/566912167.db2.gz SBMMWOIEDMKTBP-CXUHLZMHSA-N -1 3 290.160 4.214 50 30 CIEAHM CCC[C@@H](Sc1ccccc1)C1=C([O-])CCC1=O ZINC000101082237 566918463 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/nfs/dbraw/zinc/86/58/10/567865810.db2.gz CTMYZNZIVQEMHN-UYRXBGFRSA-N -1 3 261.324 4.165 50 30 CIEAHM N#Cc1ccc(-c2ccc(/C=N/c3cccc([O-])c3)o2)cc1 ZINC000015227146 567870533 /nfs/dbraw/zinc/87/05/33/567870533.db2.gz PISHNDOSMUUMPX-UDWIEESQSA-N -1 3 288.306 4.274 50 30 CIEAHM [O-]c1ccccc1/C=N/c1ccc(C(F)(F)F)cc1 ZINC000016918409 567874343 /nfs/dbraw/zinc/87/43/43/567874343.db2.gz GTJJEUWREOQQJC-GIJQJNRQSA-N -1 3 265.234 4.162 50 30 CIEAHM Fc1ccc(C=N[N-]c2nc3ccc(Cl)cc3o2)cc1 ZINC000017056712 567874946 /nfs/dbraw/zinc/87/49/46/567874946.db2.gz SCSOYVZEKAFHAG-CAOOACKPSA-N -1 3 289.697 4.066 50 30 CIEAHM C#Cc1cccc(/N=C/c2cc(Cl)cc(C)c2[O-])c1 ZINC000017129763 567875070 /nfs/dbraw/zinc/87/50/70/567875070.db2.gz UDDLQWZLZVOSHE-VCHYOVAHSA-N -1 3 269.731 4.086 50 30 CIEAHM CCCCCCCCCCc1c(C)nc(C)[n-]c1=O ZINC000059729422 567896608 /nfs/dbraw/zinc/89/66/08/567896608.db2.gz NSWAMROVEOOFGX-UHFFFAOYSA-N -1 3 264.413 4.070 50 30 CIEAHM C/C(=N\[O-])c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 ZINC000100067406 567911294 /nfs/dbraw/zinc/91/12/94/567911294.db2.gz PIHZZUFCHDOHIX-DJKKODMXSA-N -1 3 296.248 4.091 50 30 CIEAHM [O-]c1ccccc1/C=N/Cc1csc2ccccc12 ZINC000100393293 567913100 /nfs/dbraw/zinc/91/31/00/567913100.db2.gz GPFNBHLEHHKNFA-RQZCQDPDSA-N -1 3 267.353 4.226 50 30 CIEAHM C[C@H](O)c1cccc(/N=C/c2ccc3ccccc3c2[O-])c1 ZINC000084711150 567917066 /nfs/dbraw/zinc/91/70/66/567917066.db2.gz YYAXIUZXBZJSND-DZUMZMOTSA-N -1 3 291.350 4.349 50 30 CIEAHM Cc1cc(C)c(O)c(/N=C/c2cc(Cl)ccc2[O-])c1 ZINC000000272666 567926247 /nfs/dbraw/zinc/92/62/47/567926247.db2.gz WAQLEZKKPPHTQB-CAOOACKPSA-N -1 3 275.735 4.119 50 30 CIEAHM [O-]c1ccc2ccccc2c1/C=N/c1cccnc1Cl ZINC000100743513 567928650 /nfs/dbraw/zinc/92/86/50/567928650.db2.gz FBULRFHNUBCFOH-VXLYETTFSA-N -1 3 282.730 4.344 50 30 CIEAHM [O-]/N=C(\c1ccccc1)C12CC3CC(CC(C3)C1)C2 ZINC000100809759 567928869 /nfs/dbraw/zinc/92/88/69/567928869.db2.gz KHEYNINQZNZGGE-FBMGVBCBSA-N -1 3 255.361 4.081 50 30 CIEAHM N#CC(=C([O-])C=Cc1cccc2ccccc12)c1ccccn1 ZINC000049457331 567946756 /nfs/dbraw/zinc/94/67/56/567946756.db2.gz YOFOOQSYQCZHAZ-JYBLJSLWSA-N -1 3 298.345 4.124 50 30 CIEAHM COc1ccc2ccccc2c1/C=N/c1ccc([O-])cc1 ZINC000000297725 169600801 /nfs/dbraw/zinc/60/08/01/169600801.db2.gz IYXFSAQHSMGCGO-XDHOZWIPSA-N -1 3 277.323 4.305 50 30 CIEAHM [O-]/N=C(\Cc1ccccc1)c1ccc2c3c(cccc31)CC2 ZINC000004701198 170001386 /nfs/dbraw/zinc/00/13/86/170001386.db2.gz LFGAYBBTUPVXGG-XUTLUUPISA-N -1 3 287.362 4.359 50 30 CIEAHM O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1cccc([O-])c1 ZINC000005156250 170071946 /nfs/dbraw/zinc/07/19/46/170071946.db2.gz QLZATQONZRJFJA-RMKNXTFCSA-N -1 3 292.256 4.307 50 30 CIEAHM O=C(/C=C/c1cccc(C(F)(F)F)c1)c1cccc([O-])c1 ZINC000008322401 170330856 /nfs/dbraw/zinc/33/08/56/170330856.db2.gz IMPKEYTTWYLUPV-BQYQJAHWSA-N -1 3 292.256 4.307 50 30 CIEAHM [O-]c1ccc(/N=C/c2c(O)ccc3ccccc32)cc1 ZINC000100248218 227338413 /nfs/dbraw/zinc/33/84/13/227338413.db2.gz KPLUVIWNJYXFQT-WOJGMQOQSA-N -1 3 263.296 4.002 50 30 in-vitro CIEAHM 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