smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1 ZINC000000625890 557022181 /nfs/dbraw/zinc/02/21/81/557022181.db2.gz PGRZYKLQKOJFFL-ZDUSSCGKSA-N 0 3 402.455 -0.163 50 0 HBAAHN CN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1 ZINC000000625893 557022208 /nfs/dbraw/zinc/02/22/08/557022208.db2.gz PGRZYKLQKOJFFL-CYBMUJFWSA-N 0 3 402.455 -0.163 50 0 HBAAHN Cc1ccccc1OC[C@H](O)Cn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000850887 568712099 /nfs/dbraw/zinc/71/20/99/568712099.db2.gz QGWKEGSFUZZXRY-CQSZACIVSA-N 0 3 414.466 -0.419 50 0 HBAAHN Cc1ccccc1OC[C@@H](O)Cn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000850888 568712047 /nfs/dbraw/zinc/71/20/47/568712047.db2.gz QGWKEGSFUZZXRY-AWEZNQCLSA-N 0 3 414.466 -0.419 50 0 HBAAHN Cn1c2nc(N3CCNCC3)n(C[C@H](O)COc3ccccc3)c2c(=O)n(C)c1=O ZINC000002439170 569400140 /nfs/dbraw/zinc/40/01/40/569400140.db2.gz MXEXNHHKAQECFK-AWEZNQCLSA-N 0 3 414.466 -0.717 50 0 HBAAHN Cn1c2nc(N3CCNCC3)n(C[C@@H](O)COc3ccccc3)c2c(=O)n(C)c1=O ZINC000002439171 569400133 /nfs/dbraw/zinc/40/01/33/569400133.db2.gz MXEXNHHKAQECFK-CQSZACIVSA-N 0 3 414.466 -0.717 50 0 HBAAHN CCN(CC)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccccc1 ZINC000004328807 558260696 /nfs/dbraw/zinc/26/06/96/558260696.db2.gz QTAIJLKNNSAFCQ-MRXNPFEDSA-N 0 3 412.512 -0.392 50 0 HBAAHN CCN(CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccccc1 ZINC000004328809 558260816 /nfs/dbraw/zinc/26/08/16/558260816.db2.gz QTAIJLKNNSAFCQ-INIZCTEOSA-N 0 3 412.512 -0.392 50 0 HBAAHN CN(C)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F ZINC000004337059 558421008 /nfs/dbraw/zinc/42/10/08/558421008.db2.gz RUUSUVALIFEOJS-CQSZACIVSA-N 0 3 420.438 -0.894 50 0 HBAAHN CN(C)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F ZINC000004337060 558421031 /nfs/dbraw/zinc/42/10/31/558421031.db2.gz RUUSUVALIFEOJS-AWEZNQCLSA-N 0 3 420.438 -0.894 50 0 HBAAHN CN(C)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000004337074 558420942 /nfs/dbraw/zinc/42/09/42/558420942.db2.gz BIISOOWRVKWQNE-CQSZACIVSA-N 0 3 418.903 -0.519 50 0 HBAAHN CN(C)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000004337077 558420984 /nfs/dbraw/zinc/42/09/84/558420984.db2.gz BIISOOWRVKWQNE-AWEZNQCLSA-N 0 3 418.903 -0.519 50 0 HBAAHN CCN(CC)CCNC(=O)C(=O)NC[C@H]1OCCN1C(=O)c1ccc2c(c1)OCO2 ZINC000004337198 558421412 /nfs/dbraw/zinc/42/14/12/558421412.db2.gz IFUXJHHXPDNPRP-QGZVFWFLSA-N 0 3 420.466 -0.212 50 0 HBAAHN CCN(CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1C(=O)c1ccc2c(c1)OCO2 ZINC000004337206 558421433 /nfs/dbraw/zinc/42/14/33/558421433.db2.gz IFUXJHHXPDNPRP-KRWDZBQOSA-N 0 3 420.466 -0.212 50 0 HBAAHN Cc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCN(C)C)cc1 ZINC000004338567 558426337 /nfs/dbraw/zinc/42/63/37/558426337.db2.gz LHWAQCAPVDDJMG-MRXNPFEDSA-N 0 3 412.512 -0.474 50 0 HBAAHN Cc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCN(C)C)cc1 ZINC000004338573 558426318 /nfs/dbraw/zinc/42/63/18/558426318.db2.gz LHWAQCAPVDDJMG-INIZCTEOSA-N 0 3 412.512 -0.474 50 0 HBAAHN CN(C)CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000004338738 558426344 /nfs/dbraw/zinc/42/63/44/558426344.db2.gz AUGCECLPOUGDNI-OAHLLOKOSA-N 0 3 416.475 -0.643 50 0 HBAAHN CN(C)CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000004338743 558426268 /nfs/dbraw/zinc/42/62/68/558426268.db2.gz AUGCECLPOUGDNI-HNNXBMFYSA-N 0 3 416.475 -0.643 50 0 HBAAHN Cn1c2nc(N3CCNCC3)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000005461292 560592946 /nfs/dbraw/zinc/59/29/46/560592946.db2.gz HGNFZDIUVNUZJU-ZDUSSCGKSA-N 0 3 400.439 -0.727 50 0 HBAAHN Cn1c2nc(N3CCNCC3)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000005461303 560592960 /nfs/dbraw/zinc/59/29/60/560592960.db2.gz HGNFZDIUVNUZJU-CYBMUJFWSA-N 0 3 400.439 -0.727 50 0 HBAAHN CN(C)CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cccs1 ZINC000008684094 571101381 /nfs/dbraw/zinc/10/13/81/571101381.db2.gz LKOCNWRRGGMCPX-GFCCVEGCSA-N 0 3 404.514 -0.721 50 0 HBAAHN CN(C)CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cccs1 ZINC000008684095 571101295 /nfs/dbraw/zinc/10/12/95/571101295.db2.gz LKOCNWRRGGMCPX-LBPRGKRZSA-N 0 3 404.514 -0.721 50 0 HBAAHN CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@H](C(=O)NCCN(C)C)C2)CC1 ZINC000008812170 571120978 /nfs/dbraw/zinc/12/09/78/571120978.db2.gz HIESNBOGFAGEMM-HNNXBMFYSA-N 0 3 419.548 -0.605 50 0 HBAAHN CCN(CC)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cccs1 ZINC000009600501 571272958 /nfs/dbraw/zinc/27/29/58/571272958.db2.gz NFKWTHLGCZFGOR-CYBMUJFWSA-N 0 3 418.541 -0.331 50 0 HBAAHN CCN(CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cccs1 ZINC000009600502 571272931 /nfs/dbraw/zinc/27/29/31/571272931.db2.gz NFKWTHLGCZFGOR-ZDUSSCGKSA-N 0 3 418.541 -0.331 50 0 HBAAHN Cc1c(C)n2c(nc3c2c(=O)n(C)c(=O)n3C)n1CCN1CCC(C(N)=O)CC1 ZINC000010233883 571297734 /nfs/dbraw/zinc/29/77/34/571297734.db2.gz OEBSKAWJNJDBIC-UHFFFAOYSA-N 0 3 401.471 -0.499 50 0 HBAAHN Cc1ccc(OC[C@@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000013810688 558595554 /nfs/dbraw/zinc/59/55/54/558595554.db2.gz UIJZHVBEQKOAJS-AWEZNQCLSA-N 0 3 414.466 -0.419 50 0 HBAAHN Cc1ccc(OC[C@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000013810689 558595584 /nfs/dbraw/zinc/59/55/84/558595584.db2.gz UIJZHVBEQKOAJS-CQSZACIVSA-N 0 3 414.466 -0.419 50 0 HBAAHN CN(C)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccccc1 ZINC000013810826 558595625 /nfs/dbraw/zinc/59/56/25/558595625.db2.gz PPRDOQLRVHNYTJ-CQSZACIVSA-N 0 3 416.482 -0.153 50 0 HBAAHN CN(C)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccccc1 ZINC000013810827 558595529 /nfs/dbraw/zinc/59/55/29/558595529.db2.gz PPRDOQLRVHNYTJ-AWEZNQCLSA-N 0 3 416.482 -0.153 50 0 HBAAHN Cc1cccc(OC[C@@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000013810830 558595632 /nfs/dbraw/zinc/59/56/32/558595632.db2.gz BLMDVTLAADKDGN-AWEZNQCLSA-N 0 3 414.466 -0.419 50 0 HBAAHN Cc1cccc(OC[C@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000013810831 558595605 /nfs/dbraw/zinc/59/56/05/558595605.db2.gz BLMDVTLAADKDGN-CQSZACIVSA-N 0 3 414.466 -0.419 50 0 HBAAHN C(CN1CCOCCOCCOCC1)OCCN1CCOCCOCCOCC1 ZINC000020083554 558331029 /nfs/dbraw/zinc/33/10/29/558331029.db2.gz FNAQYAOMKFNEET-UHFFFAOYSA-N 0 3 420.547 -0.266 50 0 HBAAHN CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@@H](C(=O)NCCN(C)C)C2)CC1 ZINC000020687109 568640341 /nfs/dbraw/zinc/64/03/41/568640341.db2.gz HIESNBOGFAGEMM-OAHLLOKOSA-N 0 3 419.548 -0.605 50 0 HBAAHN CN1CCN(CCCNC(=O)c2cnc3sc(N4CCOCC4)nn3c2=O)CC1 ZINC000020987378 568655310 /nfs/dbraw/zinc/65/53/10/568655310.db2.gz KHUWAOIZIPZOSN-UHFFFAOYSA-N 0 3 421.527 -0.645 50 0 HBAAHN COc1ccc(NC(=O)CNCCN(C)C)cc1S(=O)(=O)N1CCOCC1 ZINC000025435889 558640954 /nfs/dbraw/zinc/64/09/54/558640954.db2.gz JJJBCULKXLDYPN-UHFFFAOYSA-N 0 3 400.501 -0.194 50 0 HBAAHN COCCN(C(=O)c1cc(=O)n(C)c2c1c(=O)n(C)c(=O)n2C)C1CCN(C)CC1 ZINC000035422509 569036293 /nfs/dbraw/zinc/03/62/93/569036293.db2.gz VDIUXRSTYSABAE-UHFFFAOYSA-N 0 3 419.482 -0.881 50 0 HBAAHN CN1CCN(CCCNC(=O)[C@H]2CCCN(c3cc(=O)n(C)c(=O)n3C)C2)CC1 ZINC000035513462 569043221 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