smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(COc1cc(=O)c2c([O-])c3ccccc3oc-2c1)c1ccc(Br)cc1 ZINC000008789623 568927131 /nfs/dbraw/zinc/92/71/31/568927131.db2.gz VFELUOCMRWUEOW-UHFFFAOYSA-N -1 3 425.234 4.676 50 5 biogenic IJBAHM O=C(COc1cc([O-])c2c(=O)c3ccccc3oc2c1)c1ccc(Br)cc1 ZINC000008789623 568927133 /nfs/dbraw/zinc/92/71/33/568927133.db2.gz VFELUOCMRWUEOW-UHFFFAOYSA-N -1 3 425.234 4.676 50 5 biogenic IJBAHM CCNc1nc2c3sc4nc(C(F)F)cc(-c5cn(C)nc5C)c4c3[n-]c(=O)c2s1 ZINC000036612852 569123717 /nfs/dbraw/zinc/12/37/17/569123717.db2.gz JPUHZTHNOOZQCS-UHFFFAOYSA-N -1 3 446.508 4.826 50 5 IJBAHM Cc1ccc(C2=NN(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)[C@@]([O-])(C(F)(F)F)C2)cc1 ZINC000008711541 569470970 /nfs/dbraw/zinc/47/09/70/569470970.db2.gz RZHYQKGVCWPFBM-IBGZPJMESA-N -1 3 448.426 4.892 50 5 IJBAHM COc1cccc(NC(=O)c2oc3ccccc3c2[N-]C(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000009413749 569531807 /nfs/dbraw/zinc/53/18/07/569531807.db2.gz LLPZOXHDLKPIMM-UHFFFAOYSA-N -1 3 431.404 4.854 50 5 IJBAHM CCc1ccc([N-]S(=O)(=O)c2cc(/C=C/c3onc(C)c3[N+](=O)[O-])ccc2C)cc1 ZINC000021112570 523995439 /nfs/dbraw/zinc/99/54/39/523995439.db2.gz DZLWBOJKFKCZJK-FMIVXFBMSA-N -1 3 427.482 4.733 50 5 IJBAHM Cc1cc([N-]C(=O)[C@H](C)OC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)on1 ZINC000011008484 557242904 /nfs/dbraw/zinc/24/29/04/557242904.db2.gz JTEPLAKNVGQQBZ-LBPRGKRZSA-N -1 3 445.815 4.521 50 5 IJBAHM O=C(Nc1cc([N+](=O)[O-])cc2oc(-c3ccccc3)cc21)[C@H]1CC(c2ccccc2[O-])=NO1 ZINC000001126406 568659320 /nfs/dbraw/zinc/65/93/20/568659320.db2.gz NNZQSCBKTHWHDF-HSZRJFAPSA-N -1 3 443.415 4.845 50 5 IJBAHM COc1ccc(-c2n[n-]c3c2[C@@H](c2ccccc2[N+](=O)[O-])N(c2ccccc2)C3=O)cc1 ZINC000017209541 569176019 /nfs/dbraw/zinc/17/60/19/569176019.db2.gz UDCANTFWWZYEOR-HSZRJFAPSA-N -1 3 426.432 4.743 50 5 IJBAHM COc1ccc(-c2[n-]nc3c2[C@@H](c2ccccc2[N+](=O)[O-])N(c2ccccc2)C3=O)cc1 ZINC000017209541 569176020 /nfs/dbraw/zinc/17/60/20/569176020.db2.gz UDCANTFWWZYEOR-HSZRJFAPSA-N -1 3 426.432 4.743 50 5 IJBAHM COc1ccc(-c2n[n-]c3c2[C@H](c2ccccc2[N+](=O)[O-])N(c2ccccc2)C3=O)cc1 ZINC000017209539 556673365 /nfs/dbraw/zinc/67/33/65/556673365.db2.gz UDCANTFWWZYEOR-QHCPKHFHSA-N -1 3 426.432 4.743 50 5 IJBAHM COc1ccc(-c2[n-]nc3c2[C@H](c2ccccc2[N+](=O)[O-])N(c2ccccc2)C3=O)cc1 ZINC000017209539 556673368 /nfs/dbraw/zinc/67/33/68/556673368.db2.gz UDCANTFWWZYEOR-QHCPKHFHSA-N -1 3 426.432 4.743 50 5 IJBAHM COc1ccc(-c2n[n-]c3c2[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)C3=O)cc1 ZINC000017209575 569176005 /nfs/dbraw/zinc/17/60/05/569176005.db2.gz BQDKLYYMXAFZME-HSZRJFAPSA-N -1 3 426.432 4.743 50 5 IJBAHM COc1ccc(-c2[n-]nc3c2[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)C3=O)cc1 ZINC000017209575 569176006 /nfs/dbraw/zinc/17/60/06/569176006.db2.gz BQDKLYYMXAFZME-HSZRJFAPSA-N -1 3 426.432 4.743 50 5 IJBAHM O=C([N-]c1c2ccccc2oc1C(=O)c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1 ZINC000009328372 569522880 /nfs/dbraw/zinc/52/28/80/569522880.db2.gz YWNSQWCNKZVDLD-UHFFFAOYSA-N -1 3 430.372 4.553 50 5 IJBAHM O=C(Nc1ccc2c(c1)OCO2)c1oc2ccccc2c1[N-]C(=O)c1cccc([N+](=O)[O-])c1 ZINC000009518475 569544078 /nfs/dbraw/zinc/54/40/78/569544078.db2.gz OKIKJDJCPIINLY-UHFFFAOYSA-N -1 3 445.387 4.574 50 5 IJBAHM COc1ccc(-c2n[n-]c3c2[C@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)C3=O)cc1 ZINC000017209572 569175998 /nfs/dbraw/zinc/17/59/98/569175998.db2.gz BQDKLYYMXAFZME-QHCPKHFHSA-N -1 3 426.432 4.743 50 5 IJBAHM COc1ccc(-c2[n-]nc3c2[C@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)C3=O)cc1 ZINC000017209572 569175999 /nfs/dbraw/zinc/17/59/99/569175999.db2.gz BQDKLYYMXAFZME-QHCPKHFHSA-N -1 3 426.432 4.743 50 5 IJBAHM O=C([N-]c1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)c1ccc([N+](=O)[O-])cc1 ZINC000009108946 569501871 /nfs/dbraw/zinc/50/18/71/569501871.db2.gz BAGBEQYACVLIMP-UHFFFAOYSA-N -1 3 436.431 4.619 50 5 IJBAHM O=C([N-]c1c2ccccc2oc1C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000009414253 569531971 /nfs/dbraw/zinc/53/19/71/569531971.db2.gz SYVWJCWBFMHDHA-UHFFFAOYSA-N -1 3 446.375 4.754 50 5 IJBAHM Cc1noc(/C=C/c2ccc(C)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)c1[N+](=O)[O-] ZINC000021112586 526458255 /nfs/dbraw/zinc/45/82/55/526458255.db2.gz IGXSJHZBQMLUJL-CSKARUKUSA-N -1 3 427.482 4.788 50 5 IJBAHM COc1ccc(Cl)cc1[N-]c1nnc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)s1 ZINC000002956083 569432421 /nfs/dbraw/zinc/43/24/21/569432421.db2.gz GNIZNMLGIGFFKB-UHFFFAOYSA-N -1 3 430.829 4.625 50 5 IJBAHM O=C([N-]c1c2ccccc2oc1C(=O)c1ccc2c(c1)OCCO2)c1ccc([N+](=O)[O-])cc1 ZINC000010233251 569579550 /nfs/dbraw/zinc/57/95/50/569579550.db2.gz CJCHVDJODKEDEP-UHFFFAOYSA-N -1 3 444.399 4.596 50 5 IJBAHM COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/[N-]C(=O)N(c3cccc(Cl)c3)C2=O)o1 ZINC000009262333 569294981 /nfs/dbraw/zinc/29/49/81/569294981.db2.gz VKYGGEAXRFXTIL-GZTJUZNOSA-N -1 3 439.811 4.614 50 5 IJBAHM COc1ccccc1NC(=O)c1oc2ccccc2c1[N-]C(=O)c1cccc([N+](=O)[O-])c1 ZINC000009413654 569531842 /nfs/dbraw/zinc/53/18/42/569531842.db2.gz KHXGQRQYWHPAGD-UHFFFAOYSA-N -1 3 431.404 4.854 50 5 IJBAHM O=C([N-]c1nc(-c2cc3ccccc3oc2=O)cs1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000001518711 556797507 /nfs/dbraw/zinc/79/75/07/556797507.db2.gz INLWCEWJDJBODS-UHFFFAOYSA-N -1 3 427.825 4.730 50 5 IJBAHM Cc1cc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)c(C)c1 ZINC000000673759 557132162 /nfs/dbraw/zinc/13/21/62/557132162.db2.gz WRLYCIQSPKZEMS-UHFFFAOYSA-N -1 3 439.493 4.573 50 5 IJBAHM C[C@H](c1cccc([N+](=O)[O-])c1)N(C)Cc1nc(=O)c2c(-c3ccc(F)cc3)csc2[n-]1 ZINC000012797100 526085378 /nfs/dbraw/zinc/08/53/78/526085378.db2.gz ASGBSGVSFRXMSE-CYBMUJFWSA-N -1 3 438.484 4.892 50 5 IJBAHM COc1ccccc1NC(=O)c1oc2ccccc2c1[N-]C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009413656 569531799 /nfs/dbraw/zinc/53/17/99/569531799.db2.gz VRIYDPACUAAMIS-UHFFFAOYSA-N -1 3 431.404 4.854 50 5 IJBAHM Cc1ccc2nc([N-]C(=O)c3nn(C45CC6CC(CC(C6)C4)C5)cc3[N+](=O)[O-])sc2c1 ZINC000012649469 526254165 /nfs/dbraw/zinc/25/41/65/526254165.db2.gz PMBHTTNTQPXALO-UHFFFAOYSA-N -1 3 437.525 4.887 50 5 IJBAHM Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013936229 556822528 /nfs/dbraw/zinc/82/25/28/556822528.db2.gz ZUHDJJMVQMFFKC-UHFFFAOYSA-N -1 3 442.522 4.513 50 5 IJBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2)cc1 ZINC000001113977 568659534 /nfs/dbraw/zinc/65/95/34/568659534.db2.gz SAPBALHPXAXXPK-UHFFFAOYSA-N -1 3 445.884 4.610 50 5 IJBAHM CC(C)(C)OC(=O)NCCCCCC(=O)Oc1cc(=O)c2c([O-])c3ccccc3oc-2c1 ZINC000009128658 569505438 /nfs/dbraw/zinc/50/54/38/569505438.db2.gz LCEPOYFGMIAFIU-UHFFFAOYSA-N -1 3 441.480 4.642 50 5 IJBAHM O=C(Nc1ccc(Cl)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[N-]c1cccc(O)c1 ZINC000004420970 556505508 /nfs/dbraw/zinc/50/55/08/556505508.db2.gz RGNMNDCZWKKMTH-UHFFFAOYSA-N -1 3 428.788 4.858 50 5 IJBAHM O=C(Nc1ccc(Cl)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1cccc([O-])c1 ZINC000004420970 556505511 /nfs/dbraw/zinc/50/55/11/556505511.db2.gz RGNMNDCZWKKMTH-UHFFFAOYSA-N -1 3 428.788 4.858 50 5 IJBAHM O=C(Nc1cc([N+](=O)[O-])cc2oc(-c3ccccc3)cc21)[C@@H]1CC(c2ccccc2[O-])=NO1 ZINC000001126408 568659384 /nfs/dbraw/zinc/65/93/84/568659384.db2.gz NNZQSCBKTHWHDF-QHCPKHFHSA-N -1 3 443.415 4.845 50 5 IJBAHM O=C([N-]c1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)c1cccc([N+](=O)[O-])c1 ZINC000002247515 569214668 /nfs/dbraw/zinc/21/46/68/569214668.db2.gz BONNVDZWDSRAQP-UHFFFAOYSA-N -1 3 436.431 4.619 50 5 IJBAHM COc1ccc(-c2n[n-]c3c2[C@H](c2cccc([N+](=O)[O-])c2)N(c2ccccc2)C3=O)cc1 ZINC000009359235 569295854 /nfs/dbraw/zinc/29/58/54/569295854.db2.gz NWTBFVZUIHEJGA-QHCPKHFHSA-N -1 3 426.432 4.743 50 5 IJBAHM COc1ccc(-c2[n-]nc3c2[C@H](c2cccc([N+](=O)[O-])c2)N(c2ccccc2)C3=O)cc1 ZINC000009359235 569295855 /nfs/dbraw/zinc/29/58/55/569295855.db2.gz NWTBFVZUIHEJGA-QHCPKHFHSA-N -1 3 426.432 4.743 50 5 IJBAHM O=C(NC(=S)[N-]c1ccccc1[N+](=O)[O-])c1cccc2c(Br)cccc12 ZINC000004091585 569458874 /nfs/dbraw/zinc/45/88/74/569458874.db2.gz WHHSSFZYMZKYMO-UHFFFAOYSA-N -1 3 430.283 4.637 50 5 IJBAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)cc1 ZINC000001115006 568659489 /nfs/dbraw/zinc/65/94/89/568659489.db2.gz MCMBGYDASWJWQR-UHFFFAOYSA-N -1 3 445.884 4.610 50 5 IJBAHM COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/[N-]C(=O)N(c3cccc(Cl)c3)C2=O)o1 ZINC000009262336 569294992 /nfs/dbraw/zinc/29/49/92/569294992.db2.gz AKKZDIPVFNVMAP-GZTJUZNOSA-N -1 3 439.811 4.614 50 5 IJBAHM CN(Cc1nc(=O)c2c(-c3ccccc3)csc2[n-]1)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000095469906 569371693 /nfs/dbraw/zinc/37/16/93/569371693.db2.gz RQIMOQXJYXMBBY-UHFFFAOYSA-N -1 3 440.912 4.845 50 5 IJBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N[C@@H](c3ncc[nH]3)C(C)C)c([N+](=O)[O-])c2)c(C)c1 ZINC000225814743 569409034 /nfs/dbraw/zinc/40/90/34/569409034.db2.gz SPZLKWHFBOIQPV-HXUWFJFHSA-N -1 3 443.529 4.545 50 5 IJBAHM O=[N+]([O-])c1ccc(COc2ccc(-c3n[nH]cc3-c3ccc4c(c3)OCCO4)c([O-])c2)cc1 ZINC000009130614 569506106 /nfs/dbraw/zinc/50/61/06/569506106.db2.gz NFQWTYCNWFQIHD-UHFFFAOYSA-N -1 3 445.431 4.708 50 5 IJBAHM O=C(Nc1ccccc1[O-])C1CCN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012565250 527429566 /nfs/dbraw/zinc/42/95/66/527429566.db2.gz NKWKDDNARARZCG-UHFFFAOYSA-N -1 3 443.809 4.828 50 5 IJBAHM Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3[O-])nc2c1 ZINC000004088134 568760612 /nfs/dbraw/zinc/76/06/12/568760612.db2.gz AOBFDJIVMQWLRA-UHFFFAOYSA-N -1 3 448.460 4.544 50 5 IJBAHM CC(C)OC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc2c1CC[C@@H](C)C2 ZINC000002080093 569174031 /nfs/dbraw/zinc/17/40/31/569174031.db2.gz OOOXSRREYCNUAM-LLVKDONJSA-N -1 3 447.469 4.507 50 5 IJBAHM Cc1ccc(C2=NN(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)[C@]([O-])(C(F)(F)F)C2)cc1 ZINC000008711538 569471032 /nfs/dbraw/zinc/47/10/32/569471032.db2.gz RZHYQKGVCWPFBM-LJQANCHMSA-N -1 3 448.426 4.892 50 5 IJBAHM O=C1c2[n-]nc(-c3ccc(Cl)cc3)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1ccccn1 ZINC000002500890 569405901 /nfs/dbraw/zinc/40/59/01/569405901.db2.gz RSPOJGKSHGYSHV-NRFANRHFSA-N -1 3 431.839 4.783 50 5 IJBAHM O=C1c2n[n-]c(-c3ccc(Cl)cc3)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1ccccn1 ZINC000002500890 569405903 /nfs/dbraw/zinc/40/59/03/569405903.db2.gz RSPOJGKSHGYSHV-NRFANRHFSA-N -1 3 431.839 4.783 50 5 IJBAHM O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)cc1 ZINC000000786417 557175336 /nfs/dbraw/zinc/17/53/36/557175336.db2.gz JUSSLERJFWVVGD-UHFFFAOYSA-N -1 3 449.282 4.950 50 5 IJBAHM Cc1cc([N-]C(=O)[C@@H](C)OC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)on1 ZINC000011008478 557242953 /nfs/dbraw/zinc/24/29/53/557242953.db2.gz JTEPLAKNVGQQBZ-GFCCVEGCSA-N -1 3 445.815 4.521 50 5 IJBAHM Cc1cc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c(C)c1 ZINC000001166892 568664374 /nfs/dbraw/zinc/66/43/74/568664374.db2.gz BLAVMFNKLNLTHG-UHFFFAOYSA-N -1 3 439.493 4.573 50 5 IJBAHM O=C(NC(=S)[N-]c1ccccc1[N+](=O)[O-])c1cc(-c2ccccc2)nc2ccccc21 ZINC000013881917 556748374 /nfs/dbraw/zinc/74/83/74/556748374.db2.gz WBWKDOXDABKTRU-UHFFFAOYSA-N -1 3 428.473 4.937 50 5 IJBAHM COc1ccc(-c2n[n-]c3c2[C@@H](c2cccc([N+](=O)[O-])c2)N(c2ccccc2)C3=O)cc1 ZINC000009359233 569295821 /nfs/dbraw/zinc/29/58/21/569295821.db2.gz NWTBFVZUIHEJGA-HSZRJFAPSA-N -1 3 426.432 4.743 50 5 IJBAHM COc1ccc(-c2[n-]nc3c2[C@@H](c2cccc([N+](=O)[O-])c2)N(c2ccccc2)C3=O)cc1 ZINC000009359233 569295822 /nfs/dbraw/zinc/29/58/22/569295822.db2.gz NWTBFVZUIHEJGA-HSZRJFAPSA-N -1 3 426.432 4.743 50 5 IJBAHM Cc1nn(C)c(C(=O)[N-]c2cc(Oc3cc(C)cc(C)c3C)cc([N+](=O)[O-])c2)c1[N+](=O)[O-] ZINC000002735575 569419093 /nfs/dbraw/zinc/41/90/93/569419093.db2.gz VRWFWJJKVACGNW-UHFFFAOYSA-N -1 3 439.428 4.515 50 5 IJBAHM O=C([N-]c1c2ccccc2oc1C(=O)Nc1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1 ZINC000009414251 569531919 /nfs/dbraw/zinc/53/19/19/569531919.db2.gz XGWUURGADGPEPK-UHFFFAOYSA-N -1 3 446.375 4.754 50 5 IJBAHM COC(=O)c1c(-c2cccc(C)c2)csc1[N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002102244 569179535 /nfs/dbraw/zinc/17/95/35/569179535.db2.gz LZMMZKXQXPNGDQ-UHFFFAOYSA-N -1 3 441.421 4.579 50 5 IJBAHM COCCCNc1nc2c3sc4nc(C(F)(F)F)cc(C)c4c3[n-]c(=O)c2s1 ZINC000020607326 523380826 /nfs/dbraw/zinc/38/08/26/523380826.db2.gz ZFUWRHPWMSMXTF-UHFFFAOYSA-N -1 3 428.461 4.523 50 5 IJBAHM CCN(CC)c1ccc(-n2nc3cc(C)c([N-]C(=O)c4ccc([N+](=O)[O-])o4)cc3n2)c(C)c1 ZINC000002881401 569423957 /nfs/dbraw/zinc/42/39/57/569423957.db2.gz PMPIQVSSGIVSFN-UHFFFAOYSA-N -1 3 448.483 4.637 50 5 IJBAHM O=C([N-]c1c2ccccc2oc1C(=O)c1ccc2c(c1)OCCO2)c1cccc([N+](=O)[O-])c1 ZINC000010233250 569579577 /nfs/dbraw/zinc/57/95/77/569579577.db2.gz QJDZWYZHZLOCBX-UHFFFAOYSA-N -1 3 444.399 4.596 50 5 IJBAHM CCOc1ccc(Nc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2[N+](=O)[O-])cc1 ZINC000013063429 569308749 /nfs/dbraw/zinc/30/87/49/569308749.db2.gz DAZSSKVXUICEEK-UHFFFAOYSA-N -1 3 443.481 4.547 50 5 IJBAHM O=C(Nc1ccc(Br)c([N+](=O)[O-])c1)c1cccc(Cc2ccccc2)c1[O-] ZINC000019800215 569329791 /nfs/dbraw/zinc/32/97/91/569329791.db2.gz 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