smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCN1CCN(CCCNC(=O)c2ccc3c(c2)N(C)C(=O)[C@@H]2CCCCN32)CC1 ZINC000021938657 519857906 /nfs/dbraw/zinc/85/79/06/519857906.db2.gz JJGADIRINGBZEI-NRFANRHFSA-N 0 3 427.593 2.169 50 0 IEAAHN CCCN1CCN(CCCNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)CC1 ZINC000021019316 519857929 /nfs/dbraw/zinc/85/79/29/519857929.db2.gz FHSHWDFLQORIQC-UHFFFAOYSA-N 0 3 432.590 2.377 50 0 IEAAHN CCCN1CCN(CCNS(=O)(=O)c2cc(-c3onc(C)c3C)ccc2OC)CC1 ZINC000020581411 519858557 /nfs/dbraw/zinc/85/85/57/519858557.db2.gz GOWDRWPXKOCULF-UHFFFAOYSA-N 0 3 436.578 2.273 50 0 IEAAHN CCOC(=O)C1=C(CN2CCN([C@H](C)CC)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000020530940 520515478 /nfs/dbraw/zinc/51/54/78/520515478.db2.gz QQMKNHNADMXZJW-IIBYNOLFSA-N 0 3 430.549 2.282 50 0 IEAAHN CCOC(=O)C1C(CN2CCN([C@H](C)CC)CC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000020530940 520515486 /nfs/dbraw/zinc/51/54/86/520515486.db2.gz QQMKNHNADMXZJW-IIBYNOLFSA-N 0 3 430.549 2.282 50 0 IEAAHN CCOC(=O)N1CCN(Cc2ccc(OC)c(OC[C@@H](O)CN3CCCCC3)c2)CC1 ZINC000020450288 520955269 /nfs/dbraw/zinc/95/52/69/520955269.db2.gz KDEODHANQIHNSX-FQEVSTJZSA-N 0 3 435.565 2.195 50 0 IEAAHN CCN1CCN(C2CCN(C(=O)[C@@H]3CCC(=O)N(Cc4ccccc4F)C3)CC2)CC1 ZINC000020773870 521671675 /nfs/dbraw/zinc/67/16/75/521671675.db2.gz VRJHMCKRKXHPKD-HXUWFJFHSA-N 0 3 430.568 2.193 50 0 IEAAHN CCN1CCN(CCCNC(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)CC1 ZINC000020919165 521680944 /nfs/dbraw/zinc/68/09/44/521680944.db2.gz GCGFVPWCMUGANO-UHFFFAOYSA-N 0 3 432.590 2.377 50 0 IEAAHN CCN1CCN(CCCNC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)CC1 ZINC000020489114 521682308 /nfs/dbraw/zinc/68/23/08/521682308.db2.gz AIVMVWHYWGJMBT-UHFFFAOYSA-N 0 3 431.606 2.250 50 0 IEAAHN COc1cc(CNCCc2nc(C)cc(C)n2)ccc1OC[C@H](O)CN1CCSCC1 ZINC000012704103 522456727 /nfs/dbraw/zinc/45/67/27/522456727.db2.gz VCXBRXIXQXDZCM-HXUWFJFHSA-N 0 3 446.617 2.223 50 0 IEAAHN CN1CCN(CCCNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)CC1 ZINC000021532621 523896903 /nfs/dbraw/zinc/89/69/03/523896903.db2.gz WAOLZZFFANOGCK-UHFFFAOYSA-N 0 3 437.544 2.254 50 0 IEAAHN COc1ccc(CCN(C)[C@H]2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)cc1OC ZINC000012302699 523941062 /nfs/dbraw/zinc/94/10/62/523941062.db2.gz KQOXJSLFRZPJGI-SFHVURJKSA-N 0 3 436.578 2.371 50 0 IEAAHN CCc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)CCSC)CC2)cc1 ZINC000012871920 523989284 /nfs/dbraw/zinc/98/92/84/523989284.db2.gz GYCYHTLTNKPDGV-KXBFYZLASA-N 0 3 434.606 2.011 50 0 biogenic IEAAHN Cc1ccc([C@H](C)CCN2CCc3nnc(CCNC(=O)C4CCOCC4)n3CC2)o1 ZINC000012450744 525875180 /nfs/dbraw/zinc/87/51/80/525875180.db2.gz XUKCNYUQDUBTPA-QGZVFWFLSA-N 0 3 429.565 2.317 50 0 IEAAHN COc1cccc(CN(C)Cc2ccc(OC)c(OC[C@@H](O)CN3CCN(C)CC3)c2)c1 ZINC000022913104 525914075 /nfs/dbraw/zinc/91/40/75/525914075.db2.gz YPUFZWASGDXFNA-QFIPXVFZSA-N 0 3 443.588 2.323 50 0 IEAAHN O=C(CN1CCCCC1)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000022851448 526737914 /nfs/dbraw/zinc/73/79/14/526737914.db2.gz DIGNJXCWPVVFPX-OAQYLSRUSA-N 0 3 428.577 2.010 50 0 IEAAHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@@H]1c1ccc(OC)cc1 ZINC000008995400 535501820 /nfs/dbraw/zinc/50/18/20/535501820.db2.gz UBENITWJZOHZRX-LEWJYISDSA-N 0 3 436.512 2.224 50 0 IEAAHN CCCC[C@@H](O)CN1CCN(Cc2nc(C(=O)N3CCN(C4CCCC4)CC3)co2)CC1 ZINC000034677835 555796118 /nfs/dbraw/zinc/79/61/18/555796118.db2.gz APONMKSOXNTZCW-OAQYLSRUSA-N 0 3 447.624 2.044 50 0 IEAAHN CN(C)CCNC(=O)c1coc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)n1 ZINC000034684397 555819907 /nfs/dbraw/zinc/81/99/07/555819907.db2.gz GLDQTTYBNTTXRY-UHFFFAOYSA-N 0 3 425.455 2.307 50 0 IEAAHN COc1ccc([C@H]2[C@@H](C(=O)NCCN(C)C)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 ZINC000003630536 555941480 /nfs/dbraw/zinc/94/14/80/555941480.db2.gz UDILKZHUZUJOTO-VXKWHMMOSA-N 0 3 441.528 2.301 50 0 IEAAHN C[C@@H](c1ccon1)N(C)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(CCN(C)C)C1=O ZINC000011783692 556352207 /nfs/dbraw/zinc/35/22/07/556352207.db2.gz WDTNGWKZSMBWCB-NYHFZMIOSA-N 0 3 446.935 2.496 50 0 IEAAHN C[C@@H]1C[C@@H](C)CN(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)C1 ZINC000012991689 556428661 /nfs/dbraw/zinc/42/86/61/556428661.db2.gz FFIWUAONJFGNPJ-HUUCEWRRSA-N 0 3 431.961 2.290 50 0 IEAAHN O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000022935318 556432808 /nfs/dbraw/zinc/43/28/08/556432808.db2.gz FILBNSCWTFAOSK-DEOSSOPVSA-N 0 3 434.584 2.130 50 0 IEAAHN CN(C)CCNC(=O)C1CCN(C(=O)Nc2cccc(Cl)c2N2CCOCC2)CC1 ZINC000072276860 556457042 /nfs/dbraw/zinc/45/70/42/556457042.db2.gz SOQASDADWXUZQK-UHFFFAOYSA-N 0 3 437.972 2.098 50 0 IEAAHN COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)N4CC[C@@H](N(C)C)C4)c3C)n2)c1 ZINC000014989947 556474319 /nfs/dbraw/zinc/47/43/19/556474319.db2.gz ULCFFVBHXZEYLH-MRXNPFEDSA-N 0 3 436.516 2.431 50 0 IEAAHN Cc1ccc(C(=O)c2ccccc2C(=O)Nc2cnn(CC(=O)NCCN(C)C)c2)cc1 ZINC000072295793 556520515 /nfs/dbraw/zinc/52/05/15/556520515.db2.gz JJHXCOPZRZMCNJ-UHFFFAOYSA-N 0 3 433.512 2.353 50 0 IEAAHN CC[C@H]1CCCCN1CCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1 ZINC000004436352 556546732 /nfs/dbraw/zinc/54/67/32/556546732.db2.gz HVVCAWIYWDLEQT-SFHVURJKSA-N 0 3 426.583 2.073 50 0 IEAAHN Cc1nnc2ccc(N3CCC(C(=O)NC4CCN(Cc5ccccc5)CC4)CC3)nn12 ZINC000033009928 556657858 /nfs/dbraw/zinc/65/78/58/556657858.db2.gz XSAJAITZJJZIFF-UHFFFAOYSA-N 0 3 433.560 2.430 50 0 IEAAHN CCCN1CCN(CCCNC(=O)c2ccc(NC(=O)c3nnc(C)s3)cc2)CC1 ZINC000033011076 556659072 /nfs/dbraw/zinc/65/90/72/556659072.db2.gz GCZMXAXDEBAWCJ-UHFFFAOYSA-N 0 3 430.578 2.246 50 0 IEAAHN O=C(NC[C@H](c1ccccc1)N1CCCC1)c1ccc(N2C(=O)CCS2(=O)=O)cc1 ZINC000011998119 556678594 /nfs/dbraw/zinc/67/85/94/556678594.db2.gz QZQGSPJOEDKCEH-HXUWFJFHSA-N 0 3 427.526 2.320 50 0 IEAAHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@H]1c1ccc(Cl)cc1 ZINC000018156253 556685287 /nfs/dbraw/zinc/68/52/87/556685287.db2.gz XNADEMJDTBWSLX-MOPGFXCFSA-N 0 3 441.919 2.263 50 0 IEAAHN COc1ccc(C(=O)N2CCC(N[C@H]3CC(=O)N(c4ccc(OC)cc4)C3=O)CC2)cc1 ZINC000018217996 556687360 /nfs/dbraw/zinc/68/73/60/556687360.db2.gz OQQPBVTXSDJVLN-NRFANRHFSA-N 0 3 437.496 2.230 50 0 IEAAHN COCCn1c2ccc(C)cc2cc(CN2CCC(C(N)=O)(N3CCCCC3)CC2)c1=O ZINC000019229554 556718012 /nfs/dbraw/zinc/71/80/12/556718012.db2.gz YQYURWVBAIXLHZ-UHFFFAOYSA-N 0 3 440.588 2.262 50 0 IEAAHN CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)C1CCN(C)CC1 ZINC000006379314 556830340 /nfs/dbraw/zinc/83/03/40/556830340.db2.gz SPKNCMSPYYWKJA-UHFFFAOYSA-N 0 3 428.986 2.089 50 0 IEAAHN CCOc1ccccc1NC(=O)N1CCN(c2cc(N3CCOCC3)nc(C)n2)CC1 ZINC000065361927 556834058 /nfs/dbraw/zinc/83/40/58/556834058.db2.gz YWXJCMIRZCDNFG-UHFFFAOYSA-N 0 3 426.521 2.374 50 0 IEAAHN Cc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)Nc3ccc(F)cc3F)CC2)n1 ZINC000067612258 556844019 /nfs/dbraw/zinc/84/40/19/556844019.db2.gz WTMXAJIERHUHAJ-UHFFFAOYSA-N 0 3 431.491 2.169 50 0 IEAAHN Cc1nc(NCCNS(=O)(=O)c2ccccc2C(F)(F)F)cc(N2CCOCC2)n1 ZINC000072119101 556898328 /nfs/dbraw/zinc/89/83/28/556898328.db2.gz KHVMDSHBECTTHT-UHFFFAOYSA-N 0 3 445.467 2.031 50 0 IEAAHN O=C(c1nc2sccn2c1CNC[C@H](c1cccnc1)N1CCOCC1)N1CCCC1 ZINC000019838050 556928764 /nfs/dbraw/zinc/92/87/64/556928764.db2.gz OBZCJEMUECCDNJ-GOSISDBHSA-N 0 3 440.573 2.190 50 0 IEAAHN COc1ccc(-c2cnn3c2nc(C)cc3SCC(=O)NCCN(C)C)cc1OC ZINC000033268894 556986126 /nfs/dbraw/zinc/98/61/26/556986126.db2.gz SOADNYPUCSVVKI-UHFFFAOYSA-N 0 3 429.546 2.492 50 0 IEAAHN C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCc2nnc(CNC(=O)c3ccccn3)n2CC1 ZINC000020271148 557004785 /nfs/dbraw/zinc/00/47/85/557004785.db2.gz IODSDWGYCCBVMA-KRWDZBQOSA-N 0 3 448.527 2.069 50 0 IEAAHN CN1CCC2(CC1)NC(=O)N(CN1CCN(C(c3ccccc3)c3ccccc3)CC1)C2=O ZINC000022919219 557046337 /nfs/dbraw/zinc/04/63/37/557046337.db2.gz LRDUNNDYEZQTMW-UHFFFAOYSA-N 0 3 447.583 2.367 50 0 IEAAHN COc1cccc(C[C@H](C(=O)NCCCN2CCc3ccccc3C2)n2nnnc2C)c1 ZINC000048326585 557069226 /nfs/dbraw/zinc/06/92/26/557069226.db2.gz YLGGGSPYLDMDLT-HSZRJFAPSA-N 0 3 434.544 2.339 50 0 IEAAHN COc1ccc([C@H](CNC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)N2CCCC2)cc1 ZINC000023673405 557105050 /nfs/dbraw/zinc/10/50/50/557105050.db2.gz KZYFMKRKBAWRJZ-HBMCJLEFSA-N 0 3 425.529 2.290 50 0 IEAAHN Cc1noc(C)c1S(=O)(=O)[N-]CCC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000024186598 557140050 /nfs/dbraw/zinc/14/00/50/557140050.db2.gz VSYXKOXGRPLOFW-UHFFFAOYSA-N 0 3 434.562 2.262 50 0 IEAAHN O=C(N[C@H]1CCN(Cc2ccccc2)C1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000247525355 557151283 /nfs/dbraw/zinc/15/12/83/557151283.db2.gz ZCWYYZLZGHINIJ-PZJWPPBQSA-N 0 3 431.533 2.370 50 0 IEAAHN CNS(=O)(=O)Cc1ccc(CNC(=O)NC2CCN(Cc3ccccc3)CC2)cc1 ZINC000024749312 557162014 /nfs/dbraw/zinc/16/20/14/557162014.db2.gz YCXVGMNPSIVIDT-UHFFFAOYSA-N 0 3 430.574 2.200 50 0 IEAAHN CCN(CC)[C@H](CNC(=O)Cc1c(C)nc2nc(N)nn2c1C)c1cccc(OC)c1 ZINC000025861013 557228788 /nfs/dbraw/zinc/22/87/88/557228788.db2.gz GWSUWAPHCOAPNY-LJQANCHMSA-N 0 3 425.537 2.074 50 0 IEAAHN C[C@H]1C[C@H](C)CN(CCCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)C1 ZINC000009405574 562970197 /nfs/dbraw/zinc/97/01/97/562970197.db2.gz USNWOBKBPCLWRC-HOTGVXAUSA-N 0 3 430.574 2.472 50 0 IEAAHN CC[C@H]1CN(CCC(=O)N2CCN(c3ncccn3)CC2)Cc2cc(OC)ccc2O1 ZINC000011995533 562980216 /nfs/dbraw/zinc/98/02/16/562980216.db2.gz DFZMQSNZVDWIEM-IBGZPJMESA-N 0 3 425.533 2.197 50 0 IEAAHN CCCN1CCN(CCCNC(=O)[C@H](CC)n2nc(C)n3c4ccoc4cc3c2=O)CC1 ZINC000020416835 563024829 /nfs/dbraw/zinc/02/48/29/563024829.db2.gz SJPCBNPZWKKKHJ-SFHVURJKSA-N 0 3 442.564 2.036 50 0 IEAAHN COc1ccc(CCN2CCC(CNS(=O)(=O)c3csc(C(N)=O)c3)CC2)cc1 ZINC000015731446 568814820 /nfs/dbraw/zinc/81/48/20/568814820.db2.gz PRABZOAGGQNZGS-UHFFFAOYSA-N 0 3 437.587 2.089 50 0 IEAAHN C=C1C(N2CCC(C(=O)NCCN(C)C)CC2)=NS(=O)(=O)C1c1ccc(Cl)cc1 ZINC000015732986 568815419 /nfs/dbraw/zinc/81/54/19/568815419.db2.gz RKRMSKBRPMWYGV-UHFFFAOYSA-N 0 3 438.981 2.203 50 0 IEAAHN C[C@@H]1CN(C(C)(C)CNC(=O)[C@H]2CCCN2C2CCN(CC(F)(F)F)CC2)C[C@@H](C)O1 ZINC000229968836 568887018 /nfs/dbraw/zinc/88/70/18/568887018.db2.gz UTMUAUSLRHSIGY-ZHALLVOQSA-N 0 3 448.574 2.482 50 0 IEAAHN CCN1CCC[C@H]1CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000245256109 568913816 /nfs/dbraw/zinc/91/38/16/568913816.db2.gz NSJGEXWTVXFQHP-FHWLQOOXSA-N 0 3 437.606 2.380 50 0 IEAAHN COc1cccc(C[N@@H+]2CCC[C@]3(CCN(C(=O)Cc4c(C)[n-][nH]c4=O)C3)C2)c1OC ZINC000426514662 568941346 /nfs/dbraw/zinc/94/13/46/568941346.db2.gz MYGDQNGEZKKTPG-QHCPKHFHSA-N 0 3 428.533 2.498 50 0 IEAAHN COc1cccc(C[N@H+]2CCC[C@]3(CCN(C(=O)Cc4c(C)[n-][nH]c4=O)C3)C2)c1OC ZINC000426514662 568941348 /nfs/dbraw/zinc/94/13/48/568941348.db2.gz MYGDQNGEZKKTPG-QHCPKHFHSA-N 0 3 428.533 2.498 50 0 IEAAHN CCN1CCN(CCNC(=O)[C@@H]2CCCN(c3ncc(-c4cccc(F)c4)cn3)C2)CC1 ZINC000065023591 569089325 /nfs/dbraw/zinc/08/93/25/569089325.db2.gz CBXNIRFQNJUTNJ-HXUWFJFHSA-N 0 3 440.567 2.253 50 0 IEAAHN Cc1noc(C)c1S(=O)(=O)N1CCC(CC(=O)NCCN2CCCCCC2)CC1 ZINC000065061352 569096362 /nfs/dbraw/zinc/09/63/62/569096362.db2.gz NZAXOTDUQIHHKQ-UHFFFAOYSA-N 0 3 426.583 2.074 50 0 IEAAHN CCn1cc(-c2nn(C)cc2C(=O)NCc2ccccc2CN2CCN(CC)CC2)cn1 ZINC000170601013 569142779 /nfs/dbraw/zinc/14/27/79/569142779.db2.gz FQZFDPLVOFRLAQ-UHFFFAOYSA-N 0 3 435.576 2.371 50 0 IEAAHN 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