smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)nc(CC[NH2+]Cc2cccc(OC[C@@H](O)C[NH+]3CCOCC3)c2)n1 ZINC000019794507 558283833 /nfs/dbraw/zinc/28/38/33/558283833.db2.gz ZXBKQPRLGLINJK-FQEVSTJZSA-N 2 2 400.523 1.498 10 0 HDAELP O=C1CC[C@@H]2C[N@H+](Cc3ccc4c(c3)OCO4)CC[C@@H]2N1CCC[NH+]1CCOCC1 ZINC000014959517 558683673 /nfs/dbraw/zinc/68/36/73/558683673.db2.gz FGOVXGRIVYJEMA-UXHICEINSA-N 2 2 415.534 1.951 10 0 HDAELP O=C1CC[C@@H]2C[N@@H+](Cc3ccc4c(c3)OCO4)CC[C@@H]2N1CCC[NH+]1CCOCC1 ZINC000014959517 558683675 /nfs/dbraw/zinc/68/36/75/558683675.db2.gz FGOVXGRIVYJEMA-UXHICEINSA-N 2 2 415.534 1.951 10 0 HDAELP O=C(NCC[NH+]1CCOCC1)c1cnn(-c2cccc(F)c2)c1C1CC[NH2+]CC1 ZINC000015727029 568978310 /nfs/dbraw/zinc/97/83/10/568978310.db2.gz GJBQNOFAMIOSAY-UHFFFAOYSA-N 2 2 401.486 1.540 10 0 HDAELP CCc1noc(C)c1C[N@@H+]1CCC[C@H](n2ncc(N3CC[NH+](C)CC3)cc2=O)C1 ZINC000328607385 569418940 /nfs/dbraw/zinc/41/89/40/569418940.db2.gz WAPINHMZLYCRGS-KRWDZBQOSA-N 2 2 400.527 1.691 10 0 HDAELP CCc1noc(C)c1C[N@H+]1CCC[C@H](n2ncc(N3CC[NH+](C)CC3)cc2=O)C1 ZINC000328607385 569418942 /nfs/dbraw/zinc/41/89/42/569418942.db2.gz WAPINHMZLYCRGS-KRWDZBQOSA-N 2 2 400.527 1.691 10 0 HDAELP COC(=O)CC[C@H]1C[N@H+](Cc2ccc(C(=O)OC)cc2)CC[C@H]1[NH+]1CCOCC1 ZINC000014998860 558697037 /nfs/dbraw/zinc/69/70/37/558697037.db2.gz XHHHXVUXAAZOAU-VQTJNVASSA-N 2 2 404.507 1.949 10 0 HDAELP COC(=O)CC[C@H]1C[N@@H+](Cc2ccc(C(=O)OC)cc2)CC[C@H]1[NH+]1CCOCC1 ZINC000014998860 558697039 /nfs/dbraw/zinc/69/70/39/558697039.db2.gz XHHHXVUXAAZOAU-VQTJNVASSA-N 2 2 404.507 1.949 10 0 HDAELP CC(C)Cc1noc(C[N@@H+]2CCC[C@H](n3ncc(N4CC[NH+](C)CC4)cc3=O)C2)n1 ZINC000328602207 569416436 /nfs/dbraw/zinc/41/64/36/569416436.db2.gz ATRBWYFSESIFBH-KRWDZBQOSA-N 2 2 415.542 1.414 10 0 HDAELP CC(C)Cc1noc(C[N@H+]2CCC[C@H](n3ncc(N4CC[NH+](C)CC4)cc3=O)C2)n1 ZINC000328602207 569416438 /nfs/dbraw/zinc/41/64/38/569416438.db2.gz ATRBWYFSESIFBH-KRWDZBQOSA-N 2 2 415.542 1.414 10 0 HDAELP Cc1cc(C)nc(CC[NH2+]Cc2cccc(OC[C@H](O)C[NH+]3CCOCC3)c2)n1 ZINC000019794508 558283699 /nfs/dbraw/zinc/28/36/99/558283699.db2.gz ZXBKQPRLGLINJK-HXUWFJFHSA-N 2 2 400.523 1.498 10 0 HDAELP CN(C)c1cc(C[N@@H+]2CCC[C@H](n3ncc(N4CC[NH+](C)CC4)cc3=O)C2)ccn1 ZINC000328604612 569417588 /nfs/dbraw/zinc/41/75/88/569417588.db2.gz KJRIIAWWYIDRFV-IBGZPJMESA-N 2 2 411.554 1.293 10 0 HDAELP CN(C)c1cc(C[N@H+]2CCC[C@H](n3ncc(N4CC[NH+](C)CC4)cc3=O)C2)ccn1 ZINC000328604612 569417591 /nfs/dbraw/zinc/41/75/91/569417591.db2.gz KJRIIAWWYIDRFV-IBGZPJMESA-N 2 2 411.554 1.293 10 0 HDAELP C[NH+]1CCN(c2cnn([C@H]3CCC[N@H+](Cc4cccc5nccn54)C3)c(=O)c2)CC1 ZINC000328607360 569418888 /nfs/dbraw/zinc/41/88/88/569418888.db2.gz VWDYKJMWDBIUPD-IBGZPJMESA-N 2 2 407.522 1.480 10 0 HDAELP C[NH+]1CCN(c2cnn([C@H]3CCC[N@@H+](Cc4cccc5nccn54)C3)c(=O)c2)CC1 ZINC000328607360 569418890 /nfs/dbraw/zinc/41/88/90/569418890.db2.gz VWDYKJMWDBIUPD-IBGZPJMESA-N 2 2 407.522 1.480 10 0 HDAELP C[NH+]1CCN(c2cnn([C@H]3CCC[N@H+](Cc4cccc5[nH+]ccn54)C3)c(=O)c2)CC1 ZINC000328607360 569418891 /nfs/dbraw/zinc/41/88/91/569418891.db2.gz VWDYKJMWDBIUPD-IBGZPJMESA-N 3 2 407.522 1.480 10 0 HDAELP C[NH+]1CCN(c2cnn([C@H]3CCC[N@@H+](Cc4cccc5[nH+]ccn54)C3)c(=O)c2)CC1 ZINC000328607360 569418893 /nfs/dbraw/zinc/41/88/93/569418893.db2.gz VWDYKJMWDBIUPD-IBGZPJMESA-N 3 2 407.522 1.480 10 0 HDAELP C[NH+]1CCN(c2cnn([C@@H]3CCC[N@H+](Cc4cccc5nccn54)C3)c(=O)c2)CC1 ZINC000328607361 569418924 /nfs/dbraw/zinc/41/89/24/569418924.db2.gz VWDYKJMWDBIUPD-LJQANCHMSA-N 2 2 407.522 1.480 10 0 HDAELP C[NH+]1CCN(c2cnn([C@@H]3CCC[N@@H+](Cc4cccc5nccn54)C3)c(=O)c2)CC1 ZINC000328607361 569418926 /nfs/dbraw/zinc/41/89/26/569418926.db2.gz VWDYKJMWDBIUPD-LJQANCHMSA-N 2 2 407.522 1.480 10 0 HDAELP C[NH+]1CCN(c2cnn([C@@H]3CCC[N@H+](Cc4cccc5[nH+]ccn54)C3)c(=O)c2)CC1 ZINC000328607361 569418928 /nfs/dbraw/zinc/41/89/28/569418928.db2.gz VWDYKJMWDBIUPD-LJQANCHMSA-N 3 2 407.522 1.480 10 0 HDAELP C[NH+]1CCN(c2cnn([C@@H]3CCC[N@@H+](Cc4cccc5[nH+]ccn54)C3)c(=O)c2)CC1 ZINC000328607361 569418929 /nfs/dbraw/zinc/41/89/29/569418929.db2.gz VWDYKJMWDBIUPD-LJQANCHMSA-N 3 2 407.522 1.480 10 0 HDAELP C[NH+](C)[C@@H]1CC[N@H+](Cc2ccccc2)C[C@@H]1CCC(=O)NCCN1CCOCC1 ZINC000014996080 558696141 /nfs/dbraw/zinc/69/61/41/558696141.db2.gz WEEJWLPRGFORCS-FCHUYYIVSA-N 2 2 402.583 1.667 10 0 HDAELP C[NH+](C)[C@@H]1CC[N@@H+](Cc2ccccc2)C[C@@H]1CCC(=O)NCCN1CCOCC1 ZINC000014996080 558696142 /nfs/dbraw/zinc/69/61/42/558696142.db2.gz WEEJWLPRGFORCS-FCHUYYIVSA-N 2 2 402.583 1.667 10 0 HDAELP C[NH+](C)[C@@H]1CC[N@H+](Cc2ccccc2)C[C@@H]1CCC(=O)NCC[NH+]1CCOCC1 ZINC000014996080 558696143 /nfs/dbraw/zinc/69/61/43/558696143.db2.gz WEEJWLPRGFORCS-FCHUYYIVSA-N 3 2 402.583 1.667 10 0 HDAELP C[NH+](C)[C@@H]1CC[N@@H+](Cc2ccccc2)C[C@@H]1CCC(=O)NCC[NH+]1CCOCC1 ZINC000014996080 558696144 /nfs/dbraw/zinc/69/61/44/558696144.db2.gz WEEJWLPRGFORCS-FCHUYYIVSA-N 3 2 402.583 1.667 10 0 HDAELP CC(C)Cc1noc(C[N@@H+]2CCC[C@@H](n3ncc(N4CC[NH+](C)CC4)cc3=O)C2)n1 ZINC000328602212 569416429 /nfs/dbraw/zinc/41/64/29/569416429.db2.gz ATRBWYFSESIFBH-QGZVFWFLSA-N 2 2 415.542 1.414 10 0 HDAELP CC(C)Cc1noc(C[N@H+]2CCC[C@@H](n3ncc(N4CC[NH+](C)CC4)cc3=O)C2)n1 ZINC000328602212 569416430 /nfs/dbraw/zinc/41/64/30/569416430.db2.gz ATRBWYFSESIFBH-QGZVFWFLSA-N 2 2 415.542 1.414 10 0 HDAELP CCc1noc(C)c1C[N@@H+]1CCC[C@@H](n2ncc(N3CC[NH+](C)CC3)cc2=O)C1 ZINC000328607386 569419130 /nfs/dbraw/zinc/41/91/30/569419130.db2.gz WAPINHMZLYCRGS-QGZVFWFLSA-N 2 2 400.527 1.691 10 0 HDAELP CCc1noc(C)c1C[N@H+]1CCC[C@@H](n2ncc(N3CC[NH+](C)CC3)cc2=O)C1 ZINC000328607386 569419132 /nfs/dbraw/zinc/41/91/32/569419132.db2.gz WAPINHMZLYCRGS-QGZVFWFLSA-N 2 2 400.527 1.691 10 0 HDAELP CN(C)c1cc(C[N@@H+]2CCC[C@@H](n3ncc(N4CC[NH+](C)CC4)cc3=O)C2)ccn1 ZINC000328604613 569417619 /nfs/dbraw/zinc/41/76/19/569417619.db2.gz KJRIIAWWYIDRFV-LJQANCHMSA-N 2 2 411.554 1.293 10 0 HDAELP CN(C)c1cc(C[N@H+]2CCC[C@@H](n3ncc(N4CC[NH+](C)CC4)cc3=O)C2)ccn1 ZINC000328604613 569417621 /nfs/dbraw/zinc/41/76/21/569417621.db2.gz KJRIIAWWYIDRFV-LJQANCHMSA-N 2 2 411.554 1.293 10 0 HDAELP NC(=O)[C@H](Cc1c[nH+]c[nH]1)N1CC[C@H]2C[N@H+](CC3CCCCC3)CC[C@H]2CC1=O ZINC000015673233 291199469 /nfs/dbraw/zinc/19/94/69/291199469.db2.gz CANIKRMPPBIYGW-BJLQDIEVSA-N 2 2 401.555 1.947 10 0 HDAELP NC(=O)[C@H](Cc1c[nH+]c[nH]1)N1CC[C@H]2C[N@@H+](CC3CCCCC3)CC[C@H]2CC1=O ZINC000015673233 291199471 /nfs/dbraw/zinc/19/94/71/291199471.db2.gz CANIKRMPPBIYGW-BJLQDIEVSA-N 2 2 401.555 1.947 10 0 HDAELP NC(=O)[C@H](Cc1c[nH]c[nH+]1)N1CC[C@H]2C[N@H+](CC3CCCCC3)CC[C@H]2CC1=O ZINC000015673233 291199473 /nfs/dbraw/zinc/19/94/73/291199473.db2.gz CANIKRMPPBIYGW-BJLQDIEVSA-N 2 2 401.555 1.947 10 0 HDAELP NC(=O)[C@H](Cc1c[nH]c[nH+]1)N1CC[C@H]2C[N@@H+](CC3CCCCC3)CC[C@H]2CC1=O ZINC000015673233 291199476 /nfs/dbraw/zinc/19/94/76/291199476.db2.gz CANIKRMPPBIYGW-BJLQDIEVSA-N 2 2 401.555 1.947 10 0 HDAELP C[NH+]1CCN(C(=O)C[N@@H+]2C[C@H]3CCC[C@@]3(c3nc(Cc4ccccc4)no3)C2)CC1 ZINC000328604399 569417336 /nfs/dbraw/zinc/41/73/36/569417336.db2.gz JMQCCABJDFRYPN-AUSIDOKSSA-N 2 2 409.534 1.788 10 0 HDAELP C[NH+]1CCN(C(=O)C[N@H+]2C[C@H]3CCC[C@@]3(c3nc(Cc4ccccc4)no3)C2)CC1 ZINC000328604399 569417338 /nfs/dbraw/zinc/41/73/38/569417338.db2.gz JMQCCABJDFRYPN-AUSIDOKSSA-N 2 2 409.534 1.788 10 0 HDAELP