smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)c1[nH+]ccn1C[Si](C)(C)C 306148392 697721164 /nfs/dbraw/zinc/72/11/64/697721164.db2.gz BFQHLMGDLVGLTD-UHFFFAOYSA-N 1 1 196.370 2.884 10 0 AFAEMO CC(C)(C)CC[N@H+]1CC[C@@H]2C[C@@H]21 306494836 697729294 /nfs/dbraw/zinc/72/92/94/697729294.db2.gz BHOUTTQSHWJMCJ-ZJUUUORDSA-N 1 1 167.296 2.517 10 0 AFAEMO CC(C)(C)CC[N@H+]1CC[C@H]2C[C@H]21 306494835 697729338 /nfs/dbraw/zinc/72/93/38/697729338.db2.gz BHOUTTQSHWJMCJ-VHSXEESVSA-N 1 1 167.296 2.517 10 0 AFAEMO C[C@H]1C[C@@H](C)[N@H+]1CCc1cccs1 306765672 697732850 /nfs/dbraw/zinc/73/28/50/697732850.db2.gz VYLOJDACPCKVJU-AOOOYVTPSA-N 1 1 195.331 2.773 10 0 AFAEMO C[Si](C)(C)C[N@H+]1CCCC12CCC2 306768771 697733561 /nfs/dbraw/zinc/73/35/61/697733561.db2.gz ZLTIRMOIKGMTGF-UHFFFAOYSA-N 1 1 197.398 2.882 10 0 AFAEMO CCC[N@H+](C)C/C(Cl)=C/Cl 306784672 697733970 /nfs/dbraw/zinc/73/39/70/697733970.db2.gz IDWRZMTVVGQNNV-ALCCZGGFSA-N 1 1 182.094 2.647 10 0 AFAEMO CCC[N@@H+](C)C/C(Cl)=C/Cl 306784672 697733971 /nfs/dbraw/zinc/73/39/71/697733971.db2.gz IDWRZMTVVGQNNV-ALCCZGGFSA-N 1 1 182.094 2.647 10 0 AFAEMO C[C@@H]1CCCC[N@H+]1Cc1ccoc1 307321280 697742130 /nfs/dbraw/zinc/74/21/30/697742130.db2.gz WPSQWOQNRYYWKJ-SNVBAGLBSA-N 1 1 179.263 2.654 10 0 AFAEMO C[C@H]1CCCC[N@H+]1Cc1ccoc1 307321278 697742216 /nfs/dbraw/zinc/74/22/16/697742216.db2.gz WPSQWOQNRYYWKJ-JTQLQIEISA-N 1 1 179.263 2.654 10 0 AFAEMO CC[NH+](CC)C/C(Cl)=C/Cl 307524360 697745839 /nfs/dbraw/zinc/74/58/39/697745839.db2.gz GFMDCAWVYCBXEJ-ALCCZGGFSA-N 1 1 182.094 2.647 10 0 AFAEMO CC1(C)CC[N@H+]1C[C@H]1CC=CCC1 307537906 697746838 /nfs/dbraw/zinc/74/68/38/697746838.db2.gz OWVIJOKOIOYZRT-NSHDSACASA-N 1 1 179.307 2.827 10 0 AFAEMO CC1(C)CC[N@H+]1C[C@@H]1CC=CCC1 307537905 697746926 /nfs/dbraw/zinc/74/69/26/697746926.db2.gz OWVIJOKOIOYZRT-LLVKDONJSA-N 1 1 179.307 2.827 10 0 AFAEMO CC[N@@H+](C[Si](C)(C)C)C(C)C 307666107 697748539 /nfs/dbraw/zinc/74/85/39/697748539.db2.gz CTIPZFXKFGYFOO-UHFFFAOYSA-N 1 1 173.376 2.594 10 0 AFAEMO C[N@@H+](C/C(Cl)=C/Cl)CC1CC1 307683313 697749189 /nfs/dbraw/zinc/74/91/89/697749189.db2.gz GXSQITHLXNSXQO-YWEYNIOJSA-N 1 1 194.105 2.647 10 0 AFAEMO C[N@H+](C/C(Cl)=C/Cl)CC1CC1 307683313 697749193 /nfs/dbraw/zinc/74/91/93/697749193.db2.gz GXSQITHLXNSXQO-YWEYNIOJSA-N 1 1 194.105 2.647 10 0 AFAEMO Cl/C=C/C[N@H+]1C[C@H]2CC=CC[C@H]2C1 307716109 697751154 /nfs/dbraw/zinc/75/11/54/697751154.db2.gz HASKHLHFZKRCFO-UBDRWLHQSA-N 1 1 197.709 2.637 10 0 AFAEMO CC1=C[C@H](C)C[N@@H+](C/C=C\Cl)C1 308027667 697755126 /nfs/dbraw/zinc/75/51/26/697755126.db2.gz HVQZCTPTHDDIMY-TYRPZCRBSA-N 1 1 185.698 2.637 10 0 AFAEMO CC1=C[C@@H](C)C[N@@H+](C/C=C\Cl)C1 308027668 697755189 /nfs/dbraw/zinc/75/51/89/697755189.db2.gz HVQZCTPTHDDIMY-ZBJFTSOASA-N 1 1 185.698 2.637 10 0 AFAEMO C[C@H]1CC[C@@H](C)C[N@@H+]1C/C=C\Cl 308029097 697755333 /nfs/dbraw/zinc/75/53/33/697755333.db2.gz IIDFMPSJFGZKIU-WXYRRYSDSA-N 1 1 187.714 2.859 10 0 AFAEMO C[N@@H+](Cc1ccoc1)CC(C)(C)C 308256427 697761492 /nfs/dbraw/zinc/76/14/92/697761492.db2.gz JUMDNXLCSXTODT-UHFFFAOYSA-N 1 1 181.279 2.758 10 0 AFAEMO CC[NH+](CC)C/C(Cl)=C\Cl 378962860 697795791 /nfs/dbraw/zinc/79/57/91/697795791.db2.gz GFMDCAWVYCBXEJ-FNORWQNLSA-N 1 1 182.094 2.647 10 0 AFAEMO CCC[N@H+](C)C/C(Cl)=C\Cl 378972622 697796279 /nfs/dbraw/zinc/79/62/79/697796279.db2.gz IDWRZMTVVGQNNV-FNORWQNLSA-N 1 1 182.094 2.647 10 0 AFAEMO CCC[N@@H+](C)C/C(Cl)=C\Cl 378972622 697796284 /nfs/dbraw/zinc/79/62/84/697796284.db2.gz IDWRZMTVVGQNNV-FNORWQNLSA-N 1 1 182.094 2.647 10 0 AFAEMO CC(C)C[C@H](C)[N@@H+](C)CCCF 379311033 697804498 /nfs/dbraw/zinc/80/44/98/697804498.db2.gz FSVLRWYDLMRTAT-JTQLQIEISA-N 1 1 175.291 2.712 10 0 AFAEMO CC(C)C[C@@H](C)[N@@H+](C)CCCF 379311034 697804512 /nfs/dbraw/zinc/80/45/12/697804512.db2.gz FSVLRWYDLMRTAT-SNVBAGLBSA-N 1 1 175.291 2.712 10 0 AFAEMO CCC(CC)C[N@@H+](CC)CCF 379316807 697811089 /nfs/dbraw/zinc/81/10/89/697811089.db2.gz 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307097607 1169502668 /nfs/dbraw/zinc/50/26/68/1169502668.db2.gz DKJWTDBXDTUJER-WOPDTQHZSA-N 1 1 181.323 2.907 10 0 AFAEMO CC[C@@H](C)C[N@H+]1CCCC[C@H](F)C1 307205517 1169506029 /nfs/dbraw/zinc/50/60/29/1169506029.db2.gz JSHUJAVSJOGXLB-MNOVXSKESA-N 1 1 187.302 2.857 10 0 AFAEMO Clc1ccsc1C[NH+]1CCC1 307193553 1169506253 /nfs/dbraw/zinc/50/62/53/1169506253.db2.gz NZSFSWFKKIGXFH-UHFFFAOYSA-N 1 1 187.695 2.607 10 0 AFAEMO CC[C@@H](C)[N@@H+]1CC[C@H](C)C(F)(F)C1 307208938 1169506346 /nfs/dbraw/zinc/50/63/46/1169506346.db2.gz OWDVGMGDYRYHAX-DTWKUNHWSA-N 1 1 191.265 2.762 10 0 AFAEMO CC[C@@H](C)[N@H+]1CC[C@H](C)C(F)(F)C1 307208938 1169506350 /nfs/dbraw/zinc/50/63/50/1169506350.db2.gz OWDVGMGDYRYHAX-DTWKUNHWSA-N 1 1 191.265 2.762 10 0 AFAEMO CC[C@H](C)C[N@H+]1CCCC[C@@H](F)C1 307205520 1169506526 /nfs/dbraw/zinc/50/65/26/1169506526.db2.gz JSHUJAVSJOGXLB-WDEREUQCSA-N 1 1 187.302 2.857 10 0 AFAEMO CC[C@@H](C)[N@@H+]1CC[C@@H](C)C(F)(F)C1 307208940 1169506817 /nfs/dbraw/zinc/50/68/17/1169506817.db2.gz OWDVGMGDYRYHAX-RKDXNWHRSA-N 1 1 191.265 2.762 10 0 AFAEMO CC[C@@H](C)[N@H+]1CC[C@@H](C)C(F)(F)C1 307208940 1169506823 /nfs/dbraw/zinc/50/68/23/1169506823.db2.gz OWDVGMGDYRYHAX-RKDXNWHRSA-N 1 1 191.265 2.762 10 0 AFAEMO C[C@@H]1CC[C@H]([N@H+]2CCC[C@@H]2CF)C1 307207870 1169506937 /nfs/dbraw/zinc/50/69/37/1169506937.db2.gz NJMXMZYNOFSBQO-OUAUKWLOSA-N 1 1 185.286 2.609 10 0 AFAEMO C[C@H]1CCCC[N@H+]1[C@@H]1CCCSC1 307203684 1169506976 /nfs/dbraw/zinc/50/69/76/1169506976.db2.gz HDPVGJXJPPDVGF-WDEREUQCSA-N 1 1 199.363 2.756 10 0 AFAEMO C[C@@H]1CC[C@@H]([N@H+]2CCC[C@@H]2CF)C1 307207868 1169507137 /nfs/dbraw/zinc/50/71/37/1169507137.db2.gz NJMXMZYNOFSBQO-GMTAPVOTSA-N 1 1 185.286 2.609 10 0 AFAEMO C[C@@H]1CCCC[N@H+]1[C@@H]1CCCSC1 307203680 1169507306 /nfs/dbraw/zinc/50/73/06/1169507306.db2.gz HDPVGJXJPPDVGF-GHMZBOCLSA-N 1 1 199.363 2.756 10 0 AFAEMO CC[C@H](C)[N@@H+]1CC[C@H](C)C(F)(F)C1 307208939 1169507938 /nfs/dbraw/zinc/50/79/38/1169507938.db2.gz OWDVGMGDYRYHAX-IUCAKERBSA-N 1 1 191.265 2.762 10 0 AFAEMO CC[C@H](C)[N@H+]1CC[C@H](C)C(F)(F)C1 307208939 1169507947 /nfs/dbraw/zinc/50/79/47/1169507947.db2.gz OWDVGMGDYRYHAX-IUCAKERBSA-N 1 1 191.265 2.762 10 0 AFAEMO FC1C[NH+](C2CCCCCCC2)C1 307206886 1169508067 /nfs/dbraw/zinc/50/80/67/1169508067.db2.gz LWJRRJSPVFNZCJ-UHFFFAOYSA-N 1 1 185.286 2.753 10 0 AFAEMO C[C@H]1CCCC[N@H+]1[C@H]1CCCSC1 307203682 1169508199 /nfs/dbraw/zinc/50/81/99/1169508199.db2.gz HDPVGJXJPPDVGF-QWRGUYRKSA-N 1 1 199.363 2.756 10 0 AFAEMO CCCC[N@@H+]1CC[C@@H](C)C(F)(F)C1 307209553 1169508392 /nfs/dbraw/zinc/50/83/92/1169508392.db2.gz KHHHNVQZOGIUIA-SECBINFHSA-N 1 1 191.265 2.764 10 0 AFAEMO CCCC[N@H+]1CC[C@@H](C)C(F)(F)C1 307209553 1169508395 /nfs/dbraw/zinc/50/83/95/1169508395.db2.gz KHHHNVQZOGIUIA-SECBINFHSA-N 1 1 191.265 2.764 10 0 AFAEMO C[C@@H]1CCCC[N@H+]1[C@H]1CCCSC1 307203681 1169508558 /nfs/dbraw/zinc/50/85/58/1169508558.db2.gz HDPVGJXJPPDVGF-MNOVXSKESA-N 1 1 199.363 2.756 10 0 AFAEMO CCCC[N@@H+]1CC[C@H](C)C(F)(F)C1 307209556 1169508790 /nfs/dbraw/zinc/50/87/90/1169508790.db2.gz KHHHNVQZOGIUIA-VIFPVBQESA-N 1 1 191.265 2.764 10 0 AFAEMO CCCC[N@H+]1CC[C@H](C)C(F)(F)C1 307209556 1169508796 /nfs/dbraw/zinc/50/87/96/1169508796.db2.gz KHHHNVQZOGIUIA-VIFPVBQESA-N 1 1 191.265 2.764 10 0 AFAEMO CC[C@H]1CCC[N@H+]1C1CCSCC1 307206643 1169508820 /nfs/dbraw/zinc/50/88/20/1169508820.db2.gz LLNPIXHIYPCLAO-JTQLQIEISA-N 1 1 199.363 2.756 10 0 AFAEMO CC[C@@H](C)C[N@H+]1CCCC[C@@H](F)C1 307205516 1169508866 /nfs/dbraw/zinc/50/88/66/1169508866.db2.gz JSHUJAVSJOGXLB-GHMZBOCLSA-N 1 1 187.302 2.857 10 0 AFAEMO CC[C@H](C)[N@@H+]1CC[C@@H](C)C(F)(F)C1 307208937 1169508888 /nfs/dbraw/zinc/50/88/88/1169508888.db2.gz OWDVGMGDYRYHAX-BDAKNGLRSA-N 1 1 191.265 2.762 10 0 AFAEMO CC[C@H](C)[N@H+]1CC[C@@H](C)C(F)(F)C1 307208937 1169508897 /nfs/dbraw/zinc/50/88/97/1169508897.db2.gz OWDVGMGDYRYHAX-BDAKNGLRSA-N 1 1 191.265 2.762 10 0 AFAEMO CC[C@H](C)C[N@H+]1CCCC[C@H](F)C1 307205519 1169509033 /nfs/dbraw/zinc/50/90/33/1169509033.db2.gz JSHUJAVSJOGXLB-QWRGUYRKSA-N 1 1 187.302 2.857 10 0 AFAEMO CC[C@@H]1CCC[N@H+]1C1CCSCC1 307206644 1169509278 /nfs/dbraw/zinc/50/92/78/1169509278.db2.gz LLNPIXHIYPCLAO-SNVBAGLBSA-N 1 1 199.363 2.756 10 0 AFAEMO CC[C@H](C)[N@H+]1CCC[C@H](C)[C@@H]1C 307231358 1169509872 /nfs/dbraw/zinc/50/98/72/1169509872.db2.gz AZPYKQJASQSCLK-DCAQKATOSA-N 1 1 169.312 2.905 10 0 AFAEMO CC[C@H](C)[N@H+]1CCC[C@@H](C)[C@H]1C 307231360 1169509911 /nfs/dbraw/zinc/50/99/11/1169509911.db2.gz AZPYKQJASQSCLK-OUAUKWLOSA-N 1 1 169.312 2.905 10 0 AFAEMO C[N@@H+](C1CC1)[C@@H]1CCC(C)(C)C1 307229401 1169511470 /nfs/dbraw/zinc/51/14/70/1169511470.db2.gz ZQBAWYJGULAZMN-SNVBAGLBSA-N 1 1 167.296 2.659 10 0 AFAEMO CC[C@H](C)[N@H+]1CCC[C@@H](C)[C@@H]1C 307231361 1169511544 /nfs/dbraw/zinc/51/15/44/1169511544.db2.gz AZPYKQJASQSCLK-VWYCJHECSA-N 1 1 169.312 2.905 10 0 AFAEMO C[N@@H+](C1CC1)[C@H]1CCC(C)(C)C1 307229400 1169511782 /nfs/dbraw/zinc/51/17/82/1169511782.db2.gz 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C[C@H]1CC[N@H+]([C@@H]2CCC(C)(C)C2)C1 307320861 1169514986 /nfs/dbraw/zinc/51/49/86/1169514986.db2.gz PKMUWLKQTNWYAP-WDEREUQCSA-N 1 1 181.323 2.907 10 0 AFAEMO C[Si](C)(C)C[N@H+]1C[C@H]2CCCC[C@H]21 307320942 1169515169 /nfs/dbraw/zinc/51/51/69/1169515169.db2.gz VYZVJCHFKYGOIS-GHMZBOCLSA-N 1 1 197.398 2.738 10 0 AFAEMO C[C@@H]1CC[N@H+]([C@@H]2CCC(C)(C)C2)C1 307320858 1169515238 /nfs/dbraw/zinc/51/52/38/1169515238.db2.gz PKMUWLKQTNWYAP-GHMZBOCLSA-N 1 1 181.323 2.907 10 0 AFAEMO CC[N@@H+](C(C)C)C1CCSCC1 307442503 1169521654 /nfs/dbraw/zinc/52/16/54/1169521654.db2.gz NRXCNNVRJONGBX-UHFFFAOYSA-N 1 1 187.352 2.612 10 0 AFAEMO CC[C@@H](C)[N@@H+](C)[C@@H]1CCCSC1 307441739 1169521697 /nfs/dbraw/zinc/52/16/97/1169521697.db2.gz ATXRCBFCUMBOAG-NXEZZACHSA-N 1 1 187.352 2.612 10 0 AFAEMO CC[C@@H](C)[N@@H+](C)[C@H]1CCCSC1 307441746 1169522119 /nfs/dbraw/zinc/52/21/19/1169522119.db2.gz ATXRCBFCUMBOAG-ZJUUUORDSA-N 1 1 187.352 2.612 10 0 AFAEMO CC[C@H](C)[N@@H+](C)[C@@H]1CCCSC1 307441744 1169522301 /nfs/dbraw/zinc/52/23/01/1169522301.db2.gz ATXRCBFCUMBOAG-VHSXEESVSA-N 1 1 187.352 2.612 10 0 AFAEMO CC[C@H](C)[N@@H+](C)[C@H]1CCCSC1 307441741 1169522500 /nfs/dbraw/zinc/52/25/00/1169522500.db2.gz ATXRCBFCUMBOAG-UWVGGRQHSA-N 1 1 187.352 2.612 10 0 AFAEMO CC[C@@H](C)[N@H+]1CCC[C@H]1CC 307528381 1169526012 /nfs/dbraw/zinc/52/60/12/1169526012.db2.gz GPWOAANLUDJVPB-NXEZZACHSA-N 1 1 155.285 2.659 10 0 AFAEMO CC[C@H](C)[N@H+]1CCC[C@H]1C(C)C 307581919 1169527612 /nfs/dbraw/zinc/52/76/12/1169527612.db2.gz SVAAUYZKKGUHQZ-QWRGUYRKSA-N 1 1 169.312 2.905 10 0 AFAEMO CC[C@H](C)[N@H+]1CCC[C@@H]1C(C)C 307581920 1169527649 /nfs/dbraw/zinc/52/76/49/1169527649.db2.gz SVAAUYZKKGUHQZ-WDEREUQCSA-N 1 1 169.312 2.905 10 0 AFAEMO CC[C@@H](C)[N@H+]1CCC[C@H]1C(C)C 307581918 1169527813 /nfs/dbraw/zinc/52/78/13/1169527813.db2.gz SVAAUYZKKGUHQZ-MNOVXSKESA-N 1 1 169.312 2.905 10 0 AFAEMO C[C@@H](CC1CC1)[N@@H+]1CCC(F)(F)C1 307571853 1169528490 /nfs/dbraw/zinc/52/84/90/1169528490.db2.gz FGAVUFHLEIPJRC-QMMMGPOBSA-N 1 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/nfs/dbraw/zinc/34/07/03/573340703.db2.gz ALUQIEDXVFCCMT-UHFFFAOYSA-N 1 1 189.302 2.627 10 0 AFAEMO CC(C)c1ccc2c(c1)C[N@H+](C)CC2 74448763 573341167 /nfs/dbraw/zinc/34/11/67/573341167.db2.gz DMRRDAFUQSCDGT-UHFFFAOYSA-N 1 1 189.302 2.798 10 0 AFAEMO CC(C)[N@H+]1Cc2ccccc2C[C@@H]1C 74450438 573343249 /nfs/dbraw/zinc/34/32/49/573343249.db2.gz GRUALIUHPXSATJ-NSHDSACASA-N 1 1 189.302 2.842 10 0 AFAEMO C[Si](C)(C)C[N@@H+](CC1CC1)C1CC1 308361412 573351677 /nfs/dbraw/zinc/35/16/77/573351677.db2.gz DPDKHDPCHFYHDC-UHFFFAOYSA-N 1 1 197.398 2.738 10 0 AFAEMO COc1c(C)c[nH+]c(C)c1C(F)F 238367813 573352321 /nfs/dbraw/zinc/35/23/21/573352321.db2.gz VQMUWFNQMPRYMH-UHFFFAOYSA-N 1 1 187.189 2.645 10 0 AFAEMO C[C@H]1CCCc2c[nH+]c(C3CC3)n21 258293105 573358531 /nfs/dbraw/zinc/35/85/31/573358531.db2.gz OEVOVQMXYWRROO-QMMMGPOBSA-N 1 1 176.263 2.658 10 0 AFAEMO CC[N@@H+](CCF)[C@H]1CCC[C@H](C)C1 308369379 573362404 /nfs/dbraw/zinc/36/24/04/573362404.db2.gz PPWJIAGDGZKXRP-QWRGUYRKSA-N 1 1 187.302 2.857 10 0 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573492217 /nfs/dbraw/zinc/49/22/17/573492217.db2.gz DFENRIBTBWRAPZ-UHFFFAOYSA-N 1 1 193.294 2.512 10 0 AFAEMO CCC1=CC[N@@H+](Cc2ccccc2)C1 258044012 573491865 /nfs/dbraw/zinc/49/18/65/573491865.db2.gz KTMMKBZCDLPHQB-UHFFFAOYSA-N 1 1 187.286 2.839 10 0 AFAEMO CCC[C@H]1CC[N@@H+](CC2(F)CC2)C1 308393382 573494892 /nfs/dbraw/zinc/49/48/92/573494892.db2.gz BZYCRYZJGVGYIK-JTQLQIEISA-N 1 1 185.286 2.611 10 0 AFAEMO CCC[C@@H]1CC[N@@H+](CC2(F)CC2)C1 308393383 573497813 /nfs/dbraw/zinc/49/78/13/573497813.db2.gz BZYCRYZJGVGYIK-SNVBAGLBSA-N 1 1 185.286 2.611 10 0 AFAEMO C[C@H]([NH3+])c1nc2cccc(Cl)c2o1 107316194 573501549 /nfs/dbraw/zinc/50/15/49/573501549.db2.gz LTIXRJLJPHNPRB-YFKPBYRVSA-N 1 1 196.637 2.501 10 0 AFAEMO C[C@@H]1CCC[C@@]2(CC[N@@H+](C)C2)C1 238418938 573504073 /nfs/dbraw/zinc/50/40/73/573504073.db2.gz CIXYITYGIVHZPQ-GHMZBOCLSA-N 1 1 167.296 2.518 10 0 AFAEMO CSC(=[NH2+])COc1ccc(C)cc1 258709847 573504373 /nfs/dbraw/zinc/50/43/73/573504373.db2.gz NQWSJCJNYRPWDH-UHFFFAOYSA-N 1 1 195.287 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