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@H]1CCCC[C@H]1C[N@@H+](CC(=O)[O-])CC(C)(C)C ZINC000700882865 954878583 /nfs/dbraw/zinc/87/85/83/954878583.db2.gz OUKXPWAXHYRVNJ-KBPBESRZSA-N 0 1 269.429 3.636 10 0 CHAEMN C[N@@H+](Cc1csc(C(=O)[O-])c1)Cc1ccc(Cl)cc1 ZINC000689152634 976233792 /nfs/dbraw/zinc/23/37/92/976233792.db2.gz FMTOZILMHKVWCK-UHFFFAOYSA-N 0 1 295.791 3.732 10 0 CHAEMN CC(C)(C)[C@H]1CCC[N@H+]([C@@H](C(=O)[O-])c2ccccc2)C1 ZINC000708555639 977436865 /nfs/dbraw/zinc/43/68/65/977436865.db2.gz NDJMIYLMIOOKSE-LSDHHAIUSA-N 0 1 275.392 3.570 10 0 CHAEMN C[C@H](N[C@@H]1CCOc2ccccc21)c1ccc2c(c1)OCO2 ZINC000192750489 1123815417 /nfs/dbraw/zinc/81/54/17/1123815417.db2.gz CIFKZOBRZMLHJJ-SWLSCSKDSA-N 0 1 297.354 3.590 10 0 CHAEMN O=C(c1ccc2ccccc2c1)c1c[nH]c2ccccc2c1=O ZINC000090623672 180015010 /nfs/dbraw/zinc/01/50/10/180015010.db2.gz MQJXYXBBQAYJAD-UHFFFAOYSA-N 0 1 299.329 3.912 10 0 CHAEMN O=c1c2c[nH]c3cc(Cl)ccc3c-2nn1-c1ccccc1 ZINC000006582775 170215597 /nfs/dbraw/zinc/21/55/97/170215597.db2.gz TYEHXWYFBYSJEI-UHFFFAOYSA-N 0 1 295.729 3.520 10 0 CHAEMN Cc1c(Cc2ccccc2)nc(OC2CCCCC2)[nH]c1=O ZINC000008536379 170339016 /nfs/dbraw/zinc/33/90/16/170339016.db2.gz WHDUVNDBXYBPBZ-UHFFFAOYSA-N 0 1 298.386 3.793 10 0 CHAEMN C[C@H](N[C@@H]1COc2cc(O)ccc21)c1ccc(Cl)cc1 ZINC000020121992 171001923 /nfs/dbraw/zinc/00/19/23/171001923.db2.gz BTVGMKIROVEFHX-ZUZCIYMTSA-N 0 1 289.762 3.830 10 0 CHAEMN C[C@@H](N[C@@H]1COc2cc(O)ccc21)c1cccc(Cl)c1 ZINC000020124286 171006468 /nfs/dbraw/zinc/00/64/68/171006468.db2.gz KOHAPTCPSGHGME-MEBBXXQBSA-N 0 1 289.762 3.830 10 0 CHAEMN COc1ccc(F)cc1[C@H](N)c1ccccc1Cl ZINC000020470570 171212522 /nfs/dbraw/zinc/21/25/22/171212522.db2.gz GIDJRXJTNOQNCB-CQSZACIVSA-N 0 1 265.715 3.536 10 0 CHAEMN COc1ccc([C@H](N)c2oc3ccccc3c2C)cc1 ZINC000020592911 171262356 /nfs/dbraw/zinc/26/23/56/171262356.db2.gz JFJYVFCUEAPCFQ-INIZCTEOSA-N 0 1 267.328 3.798 10 0 CHAEMN Cc1ccsc1[C@H](N)c1c(F)cc(F)cc1F ZINC000035381135 172163761 /nfs/dbraw/zinc/16/37/61/172163761.db2.gz HUGRFNLMGHLAAL-LLVKDONJSA-N 0 1 257.280 3.522 10 0 CHAEMN CN[C@H](c1ccc(F)cc1)c1cc(Cl)ccc1F ZINC000035463698 172211581 /nfs/dbraw/zinc/21/15/81/172211581.db2.gz WAJWPVQELNCIBC-CQSZACIVSA-N 0 1 267.706 3.927 10 0 CHAEMN CN[C@H](c1cccc(Cl)c1)c1ccc(F)cc1F ZINC000035492043 172226380 /nfs/dbraw/zinc/22/63/80/172226380.db2.gz RJRPTHVNDNBSBV-CQSZACIVSA-N 0 1 267.706 3.927 10 0 CHAEMN CCN[C@H](c1ccsc1)c1cc(F)ccc1F ZINC000035543384 172250889 /nfs/dbraw/zinc/25/08/89/172250889.db2.gz ZLADRMFIRMDWQF-CYBMUJFWSA-N 0 1 253.317 3.725 10 0 CHAEMN COc1ccc([C@H](C)N[C@@H](C)c2ccco2)cc1OC ZINC000035738762 172392474 /nfs/dbraw/zinc/39/24/74/172392474.db2.gz ALHZKRGLIKXKIK-RYUDHWBXSA-N 0 1 275.348 3.709 10 0 CHAEMN CCN(CC(=O)c1c(C)cc(C)cc1C)CC(C)C ZINC000037336404 173137911 /nfs/dbraw/zinc/13/79/11/173137911.db2.gz LVLVJADWYUROGT-UHFFFAOYSA-N 0 1 261.409 3.772 10 0 CHAEMN CCC(CC)N(C)CC(=O)c1c(C)cc(C)cc1C ZINC000037339192 173140843 /nfs/dbraw/zinc/14/08/43/173140843.db2.gz TVJYVQKNIVZZCI-UHFFFAOYSA-N 0 1 261.409 3.915 10 0 CHAEMN CC(C)(C)[C@@H](N)c1nc2c(cccc2F)n1C1CC1 ZINC000037442983 173212173 /nfs/dbraw/zinc/21/21/73/173212173.db2.gz CNGIIVPGNGEKKY-ZDUSSCGKSA-N 0 1 261.344 3.556 10 0 CHAEMN CCCN[C@]1(C(=O)OCC)CCCC[C@@H]1C(C)(C)C ZINC000037513476 173244603 /nfs/dbraw/zinc/24/46/03/173244603.db2.gz BTNXVFDIPWMKKZ-CZUORRHYSA-N 0 1 269.429 3.524 10 0 CHAEMN CC[C@@H](C)N[C@]1(C(=O)OC)CCCC[C@@H]1C(C)(C)C ZINC000038066634 174078257 /nfs/dbraw/zinc/07/82/57/174078257.db2.gz ORMOMRQPMDMSRM-XJKCOSOUSA-N 0 1 269.429 3.523 10 0 CHAEMN CC[C@H](C)N[C@@]1(C(=O)OC)CCCC[C@@H]1C(C)(C)C ZINC000038066637 174078568 /nfs/dbraw/zinc/07/85/68/174078568.db2.gz ORMOMRQPMDMSRM-ZENOOKHLSA-N 0 1 269.429 3.523 10 0 CHAEMN Cc1ccc([C@@H](N)c2nc3c(s2)CCCC3)cc1C ZINC000041184107 174506992 /nfs/dbraw/zinc/50/69/92/174506992.db2.gz JMWNEVOZGCQHFK-OAHLLOKOSA-N 0 1 272.417 3.687 10 0 CHAEMN COc1ccc2c(c1)C(C)(C)CN[C@@H]2c1ccccc1F ZINC000071642240 176238867 /nfs/dbraw/zinc/23/88/67/176238867.db2.gz OLFMUTPGUOEBLT-KRWDZBQOSA-N 0 1 285.362 3.805 10 0 CHAEMN O[C@]12CCCC[C@@H]1CN(Cc1ccc(Cl)s1)CC2 ZINC000160842982 261228120 /nfs/dbraw/zinc/22/81/20/261228120.db2.gz MZRLWHKBKISMCZ-RISCZKNCSA-N 0 1 285.840 3.529 10 0 CHAEMN Cc1cc([C@H](C)N[C@H](C)c2cncc(F)c2)c(C)o1 ZINC000119419452 262162139 /nfs/dbraw/zinc/16/21/39/262162139.db2.gz FHJYLFGZRRMCKC-MNOVXSKESA-N 0 1 262.328 3.842 10 0 CHAEMN O[C@@]12CCCC[C@@H]1CN(Cc1ccc(Cl)c(F)c1)CC2 ZINC000093586102 265188553 /nfs/dbraw/zinc/18/85/53/265188553.db2.gz JVACXMVHWYMFKQ-CZUORRHYSA-N 0 1 297.801 3.606 10 0 CHAEMN Cc1ccc(CN[C@@H]2CC[C@@H](C)c3ccccc32)nn1 ZINC000335179823 335087388 /nfs/dbraw/zinc/08/73/88/335087388.db2.gz PLUJNCXROLJFTN-SJKOYZFVSA-N 0 1 267.376 3.513 10 0 CHAEMN Cc1ccc(CN[C@H]2COc3ccccc32)cc1Cl ZINC000193735941 329061547 /nfs/dbraw/zinc/06/15/47/329061547.db2.gz LGVIJEZKTGSZIX-HNNXBMFYSA-N 0 1 273.763 3.872 10 0 CHAEMN COc1ccc([C@H]2C[C@H](C)[N@@H+](Cc3cscn3)C2)cc1 ZINC000172550795 329137191 /nfs/dbraw/zinc/13/71/91/329137191.db2.gz JEZXWAKUOFESFB-JSGCOSHPSA-N 0 1 288.416 3.530 10 0 CHAEMN COc1ccc([C@H]2C[C@H](C)N(Cc3cscn3)C2)cc1 ZINC000172550795 329137192 /nfs/dbraw/zinc/13/71/92/329137192.db2.gz JEZXWAKUOFESFB-JSGCOSHPSA-N 0 1 288.416 3.530 10 0 CHAEMN Cc1cnc([C@@H](C)N[C@H](C)CCCC(F)(F)F)o1 ZINC000229604723 329356578 /nfs/dbraw/zinc/35/65/78/329356578.db2.gz XYDBFVFXAYYBGO-PSASIEDQSA-N 0 1 264.291 3.755 10 0 CHAEMN COc1cccc(CN[C@H]2CCOc3c(C)cccc32)c1 ZINC000188949074 329375953 /nfs/dbraw/zinc/37/59/53/329375953.db2.gz BMYNIAPCELVMQM-KRWDZBQOSA-N 0 1 283.371 3.617 10 0 CHAEMN CC[C@H](N[C@@H]1c2ccccc2C[C@H]1O)c1ccccc1F ZINC000245939948 329762907 /nfs/dbraw/zinc/76/29/07/329762907.db2.gz JSHCCAOSRDKAGX-RCCFBDPRSA-N 0 1 285.362 3.525 10 0 CHAEMN CSc1ccc([C@H](C)[N@H+]2CCCC[C@@H]2C(=O)[O-])cc1F ZINC000263437120 330055729 /nfs/dbraw/zinc/05/57/29/330055729.db2.gz UZHUVXOGHYHQPO-GXFFZTMASA-N 0 1 297.395 3.548 10 0 CHAEMN O=C(CCCN1CCC[C@H](C(F)(F)F)C1)c1ccccc1 ZINC000105938852 330330882 /nfs/dbraw/zinc/33/08/82/330330882.db2.gz ZLESRIRRGRDUNF-AWEZNQCLSA-N 0 1 299.336 3.924 10 0 CHAEMN O[C@H]1CCCC[C@@H]1CN[C@@H](c1ccco1)c1ccccc1 ZINC000085976938 330493187 /nfs/dbraw/zinc/49/31/87/330493187.db2.gz QAWVTAKDUYXZNI-SOLBZPMBSA-N 0 1 285.387 3.510 10 0 CHAEMN CC[C@@H](O)CN[C@H](C)c1c(Cl)ccc(F)c1Cl ZINC000163905751 331138741 /nfs/dbraw/zinc/13/87/41/331138741.db2.gz SBMUWEWTUNUSTB-HTQZYQBOSA-N 0 1 280.170 3.554 10 0 CHAEMN CC[C@H](O)CN[C@H](C)c1c(Cl)ccc(F)c1Cl ZINC000163905632 331138745 /nfs/dbraw/zinc/13/87/45/331138745.db2.gz SBMUWEWTUNUSTB-SFYZADRCSA-N 0 1 280.170 3.554 10 0 CHAEMN CC[C@@H](Cc1ccccc1)N[C@H](C)c1ncc(C)o1 ZINC000231528623 333325842 /nfs/dbraw/zinc/32/58/42/333325842.db2.gz QPJZRLIJHDSSOH-HIFRSBDPSA-N 0 1 258.365 3.655 10 0 CHAEMN Cc1cnc([C@@H](C)NCc2ccnc3ccccc23)s1 ZINC000134911550 334108160 /nfs/dbraw/zinc/10/81/60/334108160.db2.gz WYVOFBCXBGJPKC-GFCCVEGCSA-N 0 1 283.400 3.851 10 0 CHAEMN CCCN(Cc1nnc(C(C)C)n1C)CC1CCCCC1 ZINC000195104203 336045289 /nfs/dbraw/zinc/04/52/89/336045289.db2.gz JZJKOXSFGNUYBH-UHFFFAOYSA-N 0 1 292.471 3.731 10 0 CHAEMN COc1ccccc1/C=C/CN[C@@H](C)c1ccc(C)o1 ZINC000102419965 533949444 /nfs/dbraw/zinc/94/94/44/533949444.db2.gz QCVDQQGHHJWDEJ-OWNNVSBGSA-N 0 1 271.360 3.961 10 0 CHAEMN C[C@H](N[C@@H](C)[C@H]1CCCO1)c1ncc(-c2ccccc2)o1 ZINC000248564419 518183467 /nfs/dbraw/zinc/18/34/67/518183467.db2.gz DPPKHBASTWKZLP-KCQAQPDRSA-N 0 1 286.375 3.560 10 0 CHAEMN CC(C)NCc1nnc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000050615894 519729303 /nfs/dbraw/zinc/72/93/03/519729303.db2.gz OJDAGASNMOIGTI-UHFFFAOYSA-N 0 1 286.162 3.541 10 0 CHAEMN CCCOc1ccc([C@H](N)c2nc(C)c(C)s2)cc1 ZINC000052920462 520430289 /nfs/dbraw/zinc/43/02/89/520430289.db2.gz KXEQFKCRFDRKPU-AWEZNQCLSA-N 0 1 276.405 3.597 10 0 CHAEMN CCC[C@@H]1CC[C@@H](C(=O)[O-])[C@H]([N@H+]2CCCC2(C)C)C1 ZINC000063074321 520829619 /nfs/dbraw/zinc/82/96/19/520829619.db2.gz GHWSKRHSNGXRDP-MGPQQGTHSA-N 0 1 267.413 3.530 10 0 CHAEMN CCOC(=O)C[C@@H](NCc1ccccc1)c1cccs1 ZINC000067730375 520841919 /nfs/dbraw/zinc/84/19/19/520841919.db2.gz GTUSISKJYZQQER-CQSZACIVSA-N 0 1 289.400 3.532 10 0 CHAEMN CC[N@@H+](Cc1cccs1)[C@H]1CCCCC[C@@H]1C(=O)[O-] ZINC000062755119 521410252 /nfs/dbraw/zinc/41/02/52/521410252.db2.gz NTVOTSMKLWYWTI-KBPBESRZSA-N 0 1 281.421 3.604 10 0 CHAEMN CC[C@@H](N[C@H]1COc2ccccc21)c1ccccc1 ZINC000070196882 522953058 /nfs/dbraw/zinc/95/30/58/522953058.db2.gz GTBUWGYYGWQYAX-CVEARBPZSA-N 0 1 253.345 3.861 10 0 CHAEMN CC[C@H]1CSC(N[C@@H](c2cccs2)C(C)C)=N1 ZINC000049559182 523356840 /nfs/dbraw/zinc/35/68/40/523356840.db2.gz RYXFMGMMCLITAF-CMPLNLGQSA-N 0 1 268.451 3.916 10 0 CHAEMN CCc1cc(OCc2cc(CN)oc2C)ccc1Cl ZINC000052699763 523841215 /nfs/dbraw/zinc/84/12/15/523841215.db2.gz GWPWQMIKLMYALO-UHFFFAOYSA-N 0 1 279.767 3.842 10 0 CHAEMN C[C@@H]1CCCC[C@@H]1[N@@H+](C)[C@@H]1CCCCC[C@@H]1C(=O)[O-] ZINC000062755165 524132109 /nfs/dbraw/zinc/13/21/09/524132109.db2.gz JAGJVTYIHOMUBT-CBBWQLFWSA-N 0 1 267.413 3.530 10 0 CHAEMN Cc1cc(CN[C@H](C)c2ccccc2F)c(C)n1C ZINC000052790307 524778868 /nfs/dbraw/zinc/77/88/68/524778868.db2.gz HALYLOKRKLLGHC-GFCCVEGCSA-N 0 1 260.356 3.632 10 0 CHAEMN COc1ccc2c(c1)CCC[C@H]2NCc1ncccc1C ZINC000071338911 525523231 /nfs/dbraw/zinc/52/32/31/525523231.db2.gz SABJSFOJOJSWBI-QGZVFWFLSA-N 0 1 282.387 3.566 10 0 CHAEMN C[C@@H](N[C@@H]1CCOc2ccccc21)c1ccccc1N(C)C ZINC000093941407 525648281 /nfs/dbraw/zinc/64/82/81/525648281.db2.gz UZSMGJKWZSZAAD-RHSMWYFYSA-N 0 1 296.414 3.927 10 0 CHAEMN Cc1ccc([C@H](C)n2c(C)nc3cc(N)ccc32)s1 ZINC000052855236 525951546 /nfs/dbraw/zinc/95/15/46/525951546.db2.gz RPXHWYWPHZWATH-JTQLQIEISA-N 0 1 271.389 3.906 10 0 CHAEMN Cc1ccc([C@H]2CCCCN2Cc2ccncc2)o1 ZINC000130957532 525995831 /nfs/dbraw/zinc/99/58/31/525995831.db2.gz HGKCCADEZMEXSX-OAHLLOKOSA-N 0 1 256.349 3.710 10 0 CHAEMN Fc1cccc(Cl)c1Cc1nnc(-c2cccs2)[nH]1 ZINC000054700047 526391856 /nfs/dbraw/zinc/39/18/56/526391856.db2.gz DVLITHWCQFGKTJ-UHFFFAOYSA-N 0 1 293.754 3.917 10 0 CHAEMN NCc1occc1COc1ccc(Cl)cc1Cl ZINC000052674806 527268898 /nfs/dbraw/zinc/26/88/98/527268898.db2.gz GBDPXAZRVCMURI-UHFFFAOYSA-N 0 1 272.131 3.624 10 0 CHAEMN Cc1cc(-c2cc(N)c(C)c(C(F)(F)F)c2)cc(N)n1 ZINC000675080984 567027791 /nfs/dbraw/zinc/02/77/91/567027791.db2.gz YSNSQFIKXNUAKA-UHFFFAOYSA-N 0 1 281.281 3.549 10 0 CHAEMN C1=CCN(Cc2cnc(-c3ccc4ccccc4c3)nc2)C1 ZINC000101168083 567914647 /nfs/dbraw/zinc/91/46/47/567914647.db2.gz ZCAPMTVUDONNCJ-UHFFFAOYSA-N 0 1 287.366 3.669 10 0 CHAEMN CC[C@@H]1CC[C@H](C)[N@@H+](Cc2ccc(C)c(C(=O)[O-])c2)C1 ZINC000701827675 977046964 /nfs/dbraw/zinc/04/69/64/977046964.db2.gz RMIWSAYDVNGKGJ-UONOGXRCSA-N 0 1 275.392 3.704 10 0 CHAEMN C[C@@H](c1ccc(C(=O)[O-])o1)[N@H+]1CCC[C@H](C(C)(C)C)C1 ZINC000708555541 977435825 /nfs/dbraw/zinc/43/58/25/977435825.db2.gz MPDXZGARZYLTOF-RYUDHWBXSA-N 0 1 279.380 3.797 10 0 CHAEMN C[C@@H]1c2sccc2CC[N@@H+]1Cc1csc(C(=O)[O-])c1 ZINC000712351564 977581031 /nfs/dbraw/zinc/58/10/31/977581031.db2.gz LPLAJFPQEMANLI-SECBINFHSA-N 0 1 293.413 3.627 10 0 CHAEMN Clc1cc(CN2CCCC23CCC3)c2c(c1)COCO2 ZINC000365636357 1127736638 /nfs/dbraw/zinc/73/66/38/1127736638.db2.gz JHHCFEYSNVFQBL-UHFFFAOYSA-N 0 1 293.794 3.725 10 0 CHAEMN Cc1cc([C@@H]2CCCN(c3nc4cc(C)ccc4o3)C2)[nH]n1 ZINC000282193944 1118282853 /nfs/dbraw/zinc/28/28/53/1118282853.db2.gz HNGKETNBNARRRR-CYBMUJFWSA-N 0 1 296.374 3.552 10 0 CHAEMN Fc1cccc(Cl)c1-c1cnc(CNC2CC2)s1 ZINC000083239920 178366561 /nfs/dbraw/zinc/36/65/61/178366561.db2.gz ZNONDDMSVHRVMV-UHFFFAOYSA-N 0 1 282.771 3.855 10 0 CHAEMN CSc1cccc(-n2c(=S)[nH]nc2C2CC2)c1 ZINC000020588739 171259740 /nfs/dbraw/zinc/25/97/40/171259740.db2.gz AZURPEAPMVBRLX-UHFFFAOYSA-N 0 1 263.391 3.529 10 0 CHAEMN CC(C)c1ccccc1-n1c(=S)[nH]nc1C1CC1 ZINC000020589005 171260274 /nfs/dbraw/zinc/26/02/74/171260274.db2.gz FXQHWRIQXFZPGU-UHFFFAOYSA-N 0 1 259.378 3.931 10 0 CHAEMN CCc1n[nH]c(=S)n1-c1ccccc1SC(F)F ZINC000020589739 171260959 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