smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)NCC(=O)NCC(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000823994740 607346471 /nfs/dbraw/zinc/34/64/71/607346471.db2.gz OLJMYLRYIFQDAE-UHFFFAOYSA-N 0 0 332.324 -1.438 20 50 EAGDRN CC(=O)NCC(=O)NCC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000823994935 607721853 /nfs/dbraw/zinc/72/18/53/607721853.db2.gz SYEWLSTZGXPWNR-UHFFFAOYSA-N 0 0 332.324 -1.438 20 50 EAGDRN C[C@H](C(N)=O)N(C)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000824052515 608269023 /nfs/dbraw/zinc/26/90/23/608269023.db2.gz OPMIZRCMBFJSCD-MRVPVSSYSA-N 0 0 346.351 -1.567 20 50 EAGDRN C[C@@H](C(N)=O)N(C)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000824052516 608269130 /nfs/dbraw/zinc/26/91/30/608269130.db2.gz OPMIZRCMBFJSCD-QMMMGPOBSA-N 0 0 346.351 -1.567 20 50 EAGDRN C[C@H](C(N)=O)N(C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824053163 608269242 /nfs/dbraw/zinc/26/92/42/608269242.db2.gz VMBXPDHKEYOEKL-MRVPVSSYSA-N 0 0 346.351 -1.567 20 50 EAGDRN C[C@@H](C(N)=O)N(C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824053165 608269049 /nfs/dbraw/zinc/26/90/49/608269049.db2.gz VMBXPDHKEYOEKL-QMMMGPOBSA-N 0 0 346.351 -1.567 20 50 EAGDRN CC(C)NC(=O)C(=O)NNC(=O)[C@@H](O)c1ccc(-c2nn[nH]n2)cc1 ZINC000824300963 609186056 /nfs/dbraw/zinc/18/60/56/609186056.db2.gz OONMRZOHZPLQQQ-JTQLQIEISA-N 0 0 347.335 -1.428 20 50 EAGDRN CC(C)NC(=O)C(=O)NNC(=O)[C@H](O)c1ccc(-c2nn[nH]n2)cc1 ZINC000824300964 609185913 /nfs/dbraw/zinc/18/59/13/609185913.db2.gz OONMRZOHZPLQQQ-SNVBAGLBSA-N 0 0 347.335 -1.428 20 50 EAGDRN C[C@@H](O)CN(C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824697866 607923235 /nfs/dbraw/zinc/92/32/35/607923235.db2.gz HEGUDRXLWKLEFN-SECBINFHSA-N 0 0 333.352 -1.060 20 50 EAGDRN C[C@H](O)CN(C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824697876 607923150 /nfs/dbraw/zinc/92/31/50/607923150.db2.gz HEGUDRXLWKLEFN-VIFPVBQESA-N 0 0 333.352 -1.060 20 50 EAGDRN C[C@@H](O)CN(C)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000824699763 608157839 /nfs/dbraw/zinc/15/78/39/608157839.db2.gz VKDPSWBFXJSXBX-SECBINFHSA-N 0 0 333.352 -1.060 20 50 EAGDRN C[C@H](O)CN(C)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000824699764 608158029 /nfs/dbraw/zinc/15/80/29/608158029.db2.gz VKDPSWBFXJSXBX-VIFPVBQESA-N 0 0 333.352 -1.060 20 50 EAGDRN C[C@@H]1CN(CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C[C@H]1O ZINC000824984843 608586965 /nfs/dbraw/zinc/58/69/65/608586965.db2.gz OEXSZUQNIXQCBO-BXKDBHETSA-N 0 0 345.363 -1.060 20 50 EAGDRN C[C@H]1CN(CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C[C@@H]1O ZINC000824984844 608586920 /nfs/dbraw/zinc/58/69/20/608586920.db2.gz OEXSZUQNIXQCBO-CABZTGNLSA-N 0 0 345.363 -1.060 20 50 EAGDRN C[C@H]1CN(CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C[C@H]1O ZINC000824984845 608586927 /nfs/dbraw/zinc/58/69/27/608586927.db2.gz OEXSZUQNIXQCBO-JOYOIKCWSA-N 0 0 345.363 -1.060 20 50 EAGDRN C[C@@H]1CN(CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C[C@@H]1O ZINC000824984846 608586685 /nfs/dbraw/zinc/58/66/85/608586685.db2.gz OEXSZUQNIXQCBO-SKDRFNHKSA-N 0 0 345.363 -1.060 20 50 EAGDRN C[C@@H]1CN(CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C[C@H]1O ZINC000824985812 608586674 /nfs/dbraw/zinc/58/66/74/608586674.db2.gz YQBOJBRGRPGEPF-BXKDBHETSA-N 0 0 345.363 -1.060 20 50 EAGDRN C[C@H]1CN(CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C[C@@H]1O ZINC000824985813 608587054 /nfs/dbraw/zinc/58/70/54/608587054.db2.gz YQBOJBRGRPGEPF-CABZTGNLSA-N 0 0 345.363 -1.060 20 50 EAGDRN C[C@H]1CN(CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C[C@H]1O ZINC000824985815 608586492 /nfs/dbraw/zinc/58/64/92/608586492.db2.gz YQBOJBRGRPGEPF-JOYOIKCWSA-N 0 0 345.363 -1.060 20 50 EAGDRN C[C@@H]1CN(CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C[C@@H]1O ZINC000824985818 608586760 /nfs/dbraw/zinc/58/67/60/608586760.db2.gz YQBOJBRGRPGEPF-SKDRFNHKSA-N 0 0 345.363 -1.060 20 50 EAGDRN CCNC(=O)CC(=O)NNC(=O)COc1ccc(-c2nn[nH]n2)cc1 ZINC000825464314 609183149 /nfs/dbraw/zinc/18/31/49/609183149.db2.gz BBPHFNKJQTXNLN-UHFFFAOYSA-N 0 0 347.335 -1.081 20 50 EAGDRN CN1C(=O)C(=O)N(CC(=O)NNc2cccc(-c3nn[nH]n3)c2)C1=O ZINC000826010469 607716896 /nfs/dbraw/zinc/71/68/96/607716896.db2.gz KDLGBTGUSZEZKK-UHFFFAOYSA-N 0 0 344.291 -1.270 20 50 EAGDRN CN1C(=O)C(=O)N(CC(=O)NNc2ccc(-c3nn[nH]n3)cc2)C1=O ZINC000826010508 607342867 /nfs/dbraw/zinc/34/28/67/607342867.db2.gz LIOFKFDOPGMJLD-UHFFFAOYSA-N 0 0 344.291 -1.270 20 50 EAGDRN CNC(=O)NCC(=O)NNC(=O)COc1ccc(-c2nn[nH]n2)cc1 ZINC000826068749 608046417 /nfs/dbraw/zinc/04/64/17/608046417.db2.gz YFIAJACZYZPOTB-UHFFFAOYSA-N 0 0 348.323 -1.678 20 50 EAGDRN COCC(=O)N(C)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000826147751 607980377 /nfs/dbraw/zinc/98/03/77/607980377.db2.gz KVMYXHWIPOIUOR-UHFFFAOYSA-N 0 0 347.335 -1.268 20 50 EAGDRN COCC(=O)N(C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826147983 607981988 /nfs/dbraw/zinc/98/19/88/607981988.db2.gz UDMZOYMLOYEFQY-UHFFFAOYSA-N 0 0 347.335 -1.268 20 50 EAGDRN Cc1c(C=C(C#N)C(=O)NC(CO)CO)cc(-c2nn[nH]n2)n1C ZINC000826235477 608860207 /nfs/dbraw/zinc/86/02/07/608860207.db2.gz KQQJUEWRGZVLMJ-KMKOMSMNSA-N 0 0 331.336 -1.110 20 50 EAGDRN Cc1c(C=C(C#N)C(=O)NC(CO)CO)cc(-c2nn[nH]n2)n1C ZINC000826235478 608860505 /nfs/dbraw/zinc/86/05/05/608860505.db2.gz KQQJUEWRGZVLMJ-XCVCLJGOSA-N 0 0 331.336 -1.110 20 50 EAGDRN Cn1c(=O)ccn(CC(=O)NNc2ccc(-c3nn[nH]n3)cc2)c1=O ZINC000826354681 607345889 /nfs/dbraw/zinc/34/58/89/607345889.db2.gz PRKLRHQBTMWFSN-UHFFFAOYSA-N 0 0 342.319 -1.130 20 50 EAGDRN Cn1c(=O)ccn(CC(=O)NNc2cccc(-c3nn[nH]n3)c2)c1=O ZINC000826354787 607721139 /nfs/dbraw/zinc/72/11/39/607721139.db2.gz UXZXOFSKJRXGEV-UHFFFAOYSA-N 0 0 342.319 -1.130 20 50 EAGDRN Cn1cnn(CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)c1=O ZINC000826365415 609457163 /nfs/dbraw/zinc/45/71/63/609457163.db2.gz MZNQRPDRTGRKKP-UHFFFAOYSA-N 0 0 343.307 -1.777 20 50 EAGDRN Cn1cnn(CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)c1=O ZINC000826365626 609451313 /nfs/dbraw/zinc/45/13/13/609451313.db2.gz WHELPQKCZRJNHE-UHFFFAOYSA-N 0 0 343.307 -1.777 20 50 EAGDRN NC(=O)NC1(C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000826392008 608448756 /nfs/dbraw/zinc/44/87/56/608448756.db2.gz KWDNNGKOGMJOSM-UHFFFAOYSA-N 0 0 330.308 -1.171 20 50 EAGDRN NC(=O)NC1(C(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CC1 ZINC000826392045 608448827 /nfs/dbraw/zinc/44/88/27/608448827.db2.gz LRZDLPXPJLNOKZ-UHFFFAOYSA-N 0 0 330.308 -1.171 20 50 EAGDRN O=C(CN(CCO)CCO)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826409713 607922907 /nfs/dbraw/zinc/92/29/07/607922907.db2.gz LWBYEZCFDWVCOW-UHFFFAOYSA-N 0 0 349.351 -2.086 20 50 EAGDRN O=C(CNC(=O)c1ccco1)NNC(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC000826412572 607721307 /nfs/dbraw/zinc/72/13/07/607721307.db2.gz TZAAYYZCRHJQDM-UHFFFAOYSA-N 0 0 344.291 -1.021 20 50 EAGDRN O=C(CNC(=O)c1ccco1)NNC(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC000826412575 609453308 /nfs/dbraw/zinc/45/33/08/609453308.db2.gz UBXLVJPFSVCNNS-UHFFFAOYSA-N 0 0 344.291 -1.021 20 50 EAGDRN O=C(NNC(=O)[C@H]1COCCO1)[C@H](O)c1ccc(-c2nn[nH]n2)cc1 ZINC000826444590 609242827 /nfs/dbraw/zinc/24/28/27/609242827.db2.gz MNACSOGILUYQDN-GHMZBOCLSA-N 0 0 348.319 -1.537 20 50 EAGDRN O=C(NNC(=O)[C@H]1COCCO1)[C@@H](O)c1ccc(-c2nn[nH]n2)cc1 ZINC000826444591 609242839 /nfs/dbraw/zinc/24/28/39/609242839.db2.gz MNACSOGILUYQDN-MNOVXSKESA-N 0 0 348.319 -1.537 20 50 EAGDRN O=C(NNC(=O)[C@@H]1COCCO1)[C@@H](O)c1ccc(-c2nn[nH]n2)cc1 ZINC000826444592 609243326 /nfs/dbraw/zinc/24/33/26/609243326.db2.gz MNACSOGILUYQDN-QWRGUYRKSA-N 0 0 348.319 -1.537 20 50 EAGDRN O=C(NNC(=O)[C@@H]1COCCO1)[C@H](O)c1ccc(-c2nn[nH]n2)cc1 ZINC000826444593 609243132 /nfs/dbraw/zinc/24/31/32/609243132.db2.gz MNACSOGILUYQDN-WDEREUQCSA-N 0 0 348.319 -1.537 20 50 EAGDRN O=C(NNC(=O)N1CCOCC1)[C@H](O)c1ccc(-c2nn[nH]n2)cc1 ZINC000826445232 609216241 /nfs/dbraw/zinc/21/62/41/609216241.db2.gz LNDBLFNDHSEKHH-LLVKDONJSA-N 0 0 347.335 -1.027 20 50 EAGDRN O=C(NNC(=O)N1CCOCC1)[C@@H](O)c1ccc(-c2nn[nH]n2)cc1 ZINC000826445233 609216129 /nfs/dbraw/zinc/21/61/29/609216129.db2.gz LNDBLFNDHSEKHH-NSHDSACASA-N 0 0 347.335 -1.027 20 50 EAGDRN O=C(NCCN1CCNC(=O)C1)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826481421 609319184 /nfs/dbraw/zinc/31/91/84/609319184.db2.gz UBSQACCNUDANML-UHFFFAOYSA-N 0 0 345.367 -1.075 20 50 EAGDRN C[NH+](C)CCN1C[C@H](C(=O)NNC(=O)NCCNC(=O)[O-])CC1=O ZINC000828031803 603802309 /nfs/dbraw/zinc/80/23/09/603802309.db2.gz URPCBBSCSFRMJA-SECBINFHSA-N 0 0 344.372 -2.006 20 50 EAGDRN C[NH+](C)CCN1C[C@@H](C(=O)NNC(=O)NCCNC(=O)[O-])CC1=O ZINC000828031806 603802354 /nfs/dbraw/zinc/80/23/54/603802354.db2.gz URPCBBSCSFRMJA-VIFPVBQESA-N 0 0 344.372 -2.006 20 50 EAGDRN