smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c([O-])ccc2c(-c3cc4c(ccc5ccccc54)oc3=O)cc(=O)oc12 ZINC000002159204 210227134 /nfs/dbraw/zinc/22/71/34/210227134.db2.gz OJEHSAVBPHCDPU-UHFFFAOYSA-N -1 3 370.360 4.734 50 5 FJBAHM Cc1ccc(-c2nc3cc([N-]C(=O)c4ccc([N+](=O)[O-])o4)ccc3o2)cc1 ZINC000000830422 568321398 /nfs/dbraw/zinc/32/13/98/568321398.db2.gz IPZBTJQIANVYAG-UHFFFAOYSA-N -1 3 363.329 4.557 50 5 FJBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]C1CCCCCCCCCCC1 ZINC000006343813 204246089 /nfs/dbraw/zinc/24/60/89/204246089.db2.gz SXJOZMXZHMOWPK-UHFFFAOYSA-N -1 3 368.499 4.546 50 5 FJBAHM Cc1ccc(C)c(-c2csc([N-]C(=O)c3ccc([N+](=O)[O-])s3)n2)c1 ZINC000004069872 206167369 /nfs/dbraw/zinc/16/73/69/206167369.db2.gz ADBJJPMRFWLBOK-UHFFFAOYSA-N -1 3 359.432 4.649 50 5 FJBAHM O=C([N-]c1nc(-c2cc3ccccc3o2)cs1)c1ccc([N+](=O)[O-])s1 ZINC000007599199 206210359 /nfs/dbraw/zinc/21/03/59/206210359.db2.gz RLNBAKIFBDGREN-UHFFFAOYSA-N -1 3 371.399 4.778 50 5 FJBAHM COc1cc(/C=C\c2ccc3cccc([N+](=O)[O-])c3n2)cc(Cl)c1[O-] ZINC000096792282 222131118 /nfs/dbraw/zinc/13/11/18/222131118.db2.gz IGDCGMRRNCONGQ-ALCCZGGFSA-N -1 3 356.765 4.681 50 5 FJBAHM Cc1ccc(-c2csc([N-]C(=O)c3cc(Cl)ccc3[N+](=O)[O-])n2)cc1 ZINC000003451141 571184004 /nfs/dbraw/zinc/18/40/04/571184004.db2.gz DXIMVUGHNXWFKB-UHFFFAOYSA-N -1 3 373.821 4.932 50 5 FJBAHM O=C([N-]c1nc(-c2cccs2)cs1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000004072648 206166127 /nfs/dbraw/zinc/16/61/27/206166127.db2.gz ABRDBTXKXRQGPN-UHFFFAOYSA-N -1 3 365.823 4.686 50 5 FJBAHM O=C([N-]c1nc(-c2ccccc2)cs1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000001518583 210358322 /nfs/dbraw/zinc/35/83/22/210358322.db2.gz QAMCVXQEJIJINK-UHFFFAOYSA-N -1 3 359.794 4.624 50 5 FJBAHM Cc1ccccc1-c1nc2cc([N-]C(=O)c3ccc([N+](=O)[O-])o3)ccc2o1 ZINC000000830421 568329751 /nfs/dbraw/zinc/32/97/51/568329751.db2.gz BSQPTKREEWTGEY-UHFFFAOYSA-N -1 3 363.329 4.557 50 5 FJBAHM O=C([N-]c1nc2c(cccc2Cl)s1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000004072629 571210678 /nfs/dbraw/zinc/21/06/78/571210678.db2.gz HDSPAMMBORVQIS-UHFFFAOYSA-N -1 3 368.201 4.764 50 5 FJBAHM O=C([N-]c1nc(-c2ccc3ccccc3c2)cs1)c1ccc([N+](=O)[O-])o1 ZINC000002709760 571340442 /nfs/dbraw/zinc/34/04/42/571340442.db2.gz ZPSXPQXNGSGULA-UHFFFAOYSA-N -1 3 365.370 4.717 50 5 FJBAHM [O-]c1ccc2c(c1)oc1c2nc2n[nH]cc2c1-c1cc(F)c(F)c(F)c1 ZINC000218426321 206370729 /nfs/dbraw/zinc/37/07/29/206370729.db2.gz NNOHBCRVTXPAEE-UHFFFAOYSA-N -1 3 355.275 4.647 50 5 FJBAHM COc1ccc([N-]C(=O)c2ccc(-c3ccccc3Cl)o2)c([N+](=O)[O-])c1 ZINC000004867875 570552509 /nfs/dbraw/zinc/55/25/09/570552509.db2.gz GUCVNWGHYMUNLT-UHFFFAOYSA-N -1 3 372.764 4.769 50 5 FJBAHM Cn1ncc2c1nc1c3ccc([O-])cc3oc1c2-c1cc(F)c(F)c(F)c1 ZINC000252499985 571319670 /nfs/dbraw/zinc/31/96/70/571319670.db2.gz SLBABBUYSFOUIW-UHFFFAOYSA-N -1 3 369.302 4.658 50 5 FJBAHM COc1ccc([N-]C(=O)c2ccc(-c3cccc(Cl)c3)o2)c([N+](=O)[O-])c1 ZINC000007997712 571358308 /nfs/dbraw/zinc/35/83/08/571358308.db2.gz ZHCPXGTVGKXXFG-UHFFFAOYSA-N -1 3 372.764 4.769 50 5 FJBAHM O=C([N-]c1cc([N+](=O)[O-])ccc1F)c1ccc(-c2cccc(Cl)c2)o1 ZINC000001176898 219385306 /nfs/dbraw/zinc/38/53/06/219385306.db2.gz WAOUXCXSWACLER-UHFFFAOYSA-N -1 3 360.728 4.900 50 5 FJBAHM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2cccc3ccccc32)c2ncccc12 ZINC000005127407 204193085 /nfs/dbraw/zinc/19/30/85/204193085.db2.gz UHIIDEMGIDAIJN-UHFFFAOYSA-N -1 3 360.329 4.948 50 5 FJBAHM Cc1cccc2c([O-])c3c(=O)cc(OCc4ccccc4F)cc-3oc12 ZINC000005266824 204199627 /nfs/dbraw/zinc/19/96/27/204199627.db2.gz PNQNYFNZUGMQDX-UHFFFAOYSA-N -1 3 350.345 4.678 50 5 FJBAHM Cc1cccc2c(=O)c3c([O-])cc(OCc4ccccc4F)cc3oc12 ZINC000005266824 204199630 /nfs/dbraw/zinc/19/96/30/204199630.db2.gz PNQNYFNZUGMQDX-UHFFFAOYSA-N -1 3 350.345 4.678 50 5 FJBAHM Cn1ncc2c1nc1c3ccc([O-])cc3oc1c2C1=Cc2ccccc2OC1 ZINC000253403161 571312148 /nfs/dbraw/zinc/31/21/48/571312148.db2.gz GYZUGWVTRZBTGK-UHFFFAOYSA-N -1 3 369.380 4.506 50 5 FJBAHM Cn1ncc2c1nc1c3ccc([O-])cc3oc1c2-c1ccc(F)c(F)c1 ZINC000252500709 571319694 /nfs/dbraw/zinc/31/96/94/571319694.db2.gz TUKUDIQTSGKPIU-UHFFFAOYSA-N -1 3 351.312 4.519 50 5 FJBAHM O=c1cc(OCc2ccc(F)cc2F)cc2oc3ccccc3c([O-])c1-2 ZINC000005443046 204207961 /nfs/dbraw/zinc/20/79/61/204207961.db2.gz PZFIKLKAAHFSPK-UHFFFAOYSA-N -1 3 354.308 4.509 50 5 FJBAHM O=c1c2ccccc2oc2cc(OCc3ccc(F)cc3F)cc([O-])c12 ZINC000005443046 204207963 /nfs/dbraw/zinc/20/79/63/204207963.db2.gz PZFIKLKAAHFSPK-UHFFFAOYSA-N -1 3 354.308 4.509 50 5 FJBAHM O=C([N-]c1nc2ccc(Cl)cc2s1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000001518576 206226095 /nfs/dbraw/zinc/22/60/95/206226095.db2.gz CMWJOLPETXHBQX-UHFFFAOYSA-N -1 3 368.201 4.764 50 5 FJBAHM CCOC(=O)Cc1cc(-c2ccccc2[O-])nc2ccc3ccccc3c12 ZINC000000662881 570445426 /nfs/dbraw/zinc/44/54/26/570445426.db2.gz ROLQFYCJHDUCHH-UHFFFAOYSA-N -1 3 357.409 4.866 50 5 FJBAHM O=c1cc(OCc2c(F)cccc2F)cc2oc3ccccc3c([O-])c1-2 ZINC000008519987 571049370 /nfs/dbraw/zinc/04/93/70/571049370.db2.gz HUQDXJFTILXREE-UHFFFAOYSA-N -1 3 354.308 4.509 50 5 FJBAHM O=c1c2ccccc2oc2cc(OCc3c(F)cccc3F)cc([O-])c12 ZINC000008519987 571049373 /nfs/dbraw/zinc/04/93/73/571049373.db2.gz HUQDXJFTILXREE-UHFFFAOYSA-N -1 3 354.308 4.509 50 5 FJBAHM CCOc1ccc([N-]C(=O)c2cc(Cl)sc2Cl)c([N+](=O)[O-])c1 ZINC000004339483 207015025 /nfs/dbraw/zinc/01/50/25/207015025.db2.gz GXDWOJVPFYNUPD-UHFFFAOYSA-N -1 3 361.206 4.614 50 5 FJBAHM CCCc1ccc(-c2csc([N-]C(=O)c3ccc([N+](=O)[O-])o3)n2)cc1 ZINC000006998116 207183507 /nfs/dbraw/zinc/18/35/07/207183507.db2.gz MQZZQJBHJQQUHF-UHFFFAOYSA-N -1 3 357.391 4.516 50 5 FJBAHM [O-]c1ccc2c(c1)oc1c2nc2n[nH]cc2c1-c1cccc(OC(F)F)c1 ZINC000218292063 570610830 /nfs/dbraw/zinc/61/08/30/570610830.db2.gz IMFFTVXLSUWSAE-UHFFFAOYSA-N -1 3 367.311 4.831 50 5 FJBAHM O=c1cc(OCc2cccc(Cl)c2)cc2oc3ccccc3c([O-])c1-2 ZINC000005442494 570656387 /nfs/dbraw/zinc/65/63/87/570656387.db2.gz MUDJQTIMRVLSGY-UHFFFAOYSA-N -1 3 352.773 4.884 50 5 FJBAHM O=c1c2ccccc2oc2cc(OCc3cccc(Cl)c3)cc([O-])c12 ZINC000005442494 570656391 /nfs/dbraw/zinc/65/63/91/570656391.db2.gz MUDJQTIMRVLSGY-UHFFFAOYSA-N -1 3 352.773 4.884 50 5 FJBAHM O=c1cc(OCc2ccccc2Cl)cc2oc3ccccc3c([O-])c1-2 ZINC000005443292 207100153 /nfs/dbraw/zinc/10/01/53/207100153.db2.gz AUSPLHRDZNCPKK-UHFFFAOYSA-N -1 3 352.773 4.884 50 5 FJBAHM O=c1c2ccccc2oc2cc(OCc3ccccc3Cl)cc([O-])c12 ZINC000005443292 207100156 /nfs/dbraw/zinc/10/01/56/207100156.db2.gz AUSPLHRDZNCPKK-UHFFFAOYSA-N -1 3 352.773 4.884 50 5 FJBAHM Cc1cccc2c([O-])c3c(=O)cc(OCc4cccc(F)c4)cc-3oc12 ZINC000005272155 570645434 /nfs/dbraw/zinc/64/54/34/570645434.db2.gz OQVCGDBVYBRAQV-UHFFFAOYSA-N -1 3 350.345 4.678 50 5 FJBAHM Cc1cccc2c(=O)c3c([O-])cc(OCc4cccc(F)c4)cc3oc12 ZINC000005272155 570645437 /nfs/dbraw/zinc/64/54/37/570645437.db2.gz OQVCGDBVYBRAQV-UHFFFAOYSA-N -1 3 350.345 4.678 50 5 FJBAHM O=C([N-]c1nc2c(ccc(Cl)c2Cl)s1)c1ccc([N+](=O)[O-])s1 ZINC000002723859 571340463 /nfs/dbraw/zinc/34/04/63/571340463.db2.gz WMIANTTVOIJECQ-UHFFFAOYSA-N -1 3 374.230 4.825 50 5 FJBAHM CCOc1ccc(Oc2ccccc2[N-]C(=O)c2ccc([N+](=O)[O-])o2)cc1 ZINC000007063977 207185974 /nfs/dbraw/zinc/18/59/74/207185974.db2.gz RAXXRLDHQRYOLU-UHFFFAOYSA-N -1 3 368.345 4.631 50 5 FJBAHM COc1ccc([N-]C(=O)c2ccc(-c3ccc(Cl)cc3)o2)c([N+](=O)[O-])c1 ZINC000007997715 207215432 /nfs/dbraw/zinc/21/54/32/207215432.db2.gz OCHZSHKOJVRRSU-UHFFFAOYSA-N -1 3 372.764 4.769 50 5 FJBAHM CC(=O)n1c2ccccc2c2nc([N-]c3ccc([N+](=O)[O-])cc3)sc21 ZINC000075272743 571159069 /nfs/dbraw/zinc/15/90/69/571159069.db2.gz IZJSYYXCHGWINA-UHFFFAOYSA-N -1 3 352.375 4.563 50 5 FJBAHM Cc1ccc(-c2csc([N-]C(=O)c3ccc([N+](=O)[O-])s3)n2)c(C)c1 ZINC000001203029 571165850 /nfs/dbraw/zinc/16/58/50/571165850.db2.gz ZTCMBFKJBXCKNG-UHFFFAOYSA-N -1 3 359.432 4.649 50 5 FJBAHM O=[N+]([O-])c1ccc(CSc2nnc([N-]c3ccccc3F)s2)cc1 ZINC000003464463 571350140 /nfs/dbraw/zinc/35/01/40/571350140.db2.gz SMMZYOJQTBBKEP-UHFFFAOYSA-N -1 3 362.411 4.621 50 5 FJBAHM COc1ccc([N+](=O)[O-])cc1[N-]C(=O)c1sc2ccccc2c1Cl ZINC000000844789 219329471 /nfs/dbraw/zinc/32/94/71/219329471.db2.gz LNDHTLMHPUCKBJ-UHFFFAOYSA-N -1 3 362.794 4.724 50 5 FJBAHM O=C([N-]c1ccccc1[N+](=O)[O-])c1ccc(CSc2ccccc2)o1 ZINC000004825700 207053104 /nfs/dbraw/zinc/05/31/04/207053104.db2.gz DYGSSAQQKYQHCF-UHFFFAOYSA-N -1 3 354.387 4.732 50 5 FJBAHM O=c1cc(OCc2ccc(Cl)cc2)cc2oc3ccccc3c([O-])c1-2 ZINC000005443231 207100057 /nfs/dbraw/zinc/10/00/57/207100057.db2.gz KOKJHMJLPBQJFE-UHFFFAOYSA-N -1 3 352.773 4.884 50 5 FJBAHM O=c1c2ccccc2oc2cc(OCc3ccc(Cl)cc3)cc([O-])c12 ZINC000005443231 207100060 /nfs/dbraw/zinc/10/00/60/207100060.db2.gz KOKJHMJLPBQJFE-UHFFFAOYSA-N -1 3 352.773 4.884 50 5 FJBAHM O=C([N-]c1nc(-c2ccc(Cl)cc2)cs1)c1ccc([N+](=O)[O-])s1 ZINC000005676233 570807903 /nfs/dbraw/zinc/80/79/03/570807903.db2.gz VZPKSZQSNZBNKO-UHFFFAOYSA-N -1 3 365.823 4.686 50 5 FJBAHM Cc1onc(-c2ccccc2Cl)c1C(=O)[N-]c1ccc(C)cc1[N+](=O)[O-] ZINC000004591082 207031224 /nfs/dbraw/zinc/03/12/24/207031224.db2.gz ZXARLUUVZKCZIB-UHFFFAOYSA-N -1 3 371.780 4.772 50 5 FJBAHM [O-]c1ccc2c(c1)oc1c2nc2n[nH]cc2c1-c1ccc2ncccc2c1 ZINC000218320846 570611591 /nfs/dbraw/zinc/61/15/91/570611591.db2.gz LBSMJVXIBZOOPB-UHFFFAOYSA-N -1 3 352.353 4.778 50 5 FJBAHM Cn1ncc2c1nc1c3ccc([O-])cc3oc1c2-c1ccc2ncccc2c1 ZINC000252485574 571280388 /nfs/dbraw/zinc/28/03/88/571280388.db2.gz GZAYDGQOEFZJSM-UHFFFAOYSA-N -1 3 366.380 4.789 50 5 FJBAHM O=C([N-]c1nc2c(s1)c(Cl)ccc2Cl)c1ccc([N+](=O)[O-])s1 ZINC000004264281 571357386 /nfs/dbraw/zinc/35/73/86/571357386.db2.gz STWZONGIILIZKL-UHFFFAOYSA-N -1 3 374.230 4.825 50 5 FJBAHM O=c1c2cc([O-])cc3cccc(c4nc5ccc6c7c(ccc(c75)n14)CC6)c32 ZINC000000655335 570444625 /nfs/dbraw/zinc/44/46/25/570444625.db2.gz PBHSOLJAEMORFL-UHFFFAOYSA-N -1 3 362.388 4.549 50 5 FJBAHM O=C([N-]c1nc2ccc3ccccc3c2s1)c1ccc([N+](=O)[O-])s1 ZINC000003187610 571345266 /nfs/dbraw/zinc/34/52/66/571345266.db2.gz DGMVKRUMAQKHBS-UHFFFAOYSA-N -1 3 355.400 4.672 50 5 FJBAHM O=C([N-]c1nc2c(ccc3ccccc23)s1)c1ccc([N+](=O)[O-])s1 ZINC000004069875 207000322 /nfs/dbraw/zinc/00/03/22/207000322.db2.gz BIIVTHDQDQGCIR-UHFFFAOYSA-N -1 3 355.400 4.672 50 5 FJBAHM O=C([N-]c1ccc(Cl)cc1[N+](=O)[O-])c1ccc(COc2ccccc2)o1 ZINC000005032714 207073195 /nfs/dbraw/zinc/07/31/95/207073195.db2.gz DVNVRNUVOFPVQR-UHFFFAOYSA-N -1 3 372.764 4.673 50 5 FJBAHM Cc1cccc2c([O-])c3c(=O)cc(OCc4ccc(F)cc4)cc-3oc12 ZINC000005324867 207093572 /nfs/dbraw/zinc/09/35/72/207093572.db2.gz DISRSZQNWBPYTG-UHFFFAOYSA-N -1 3 350.345 4.678 50 5 FJBAHM Cc1cccc2c(=O)c3c([O-])cc(OCc4ccc(F)cc4)cc3oc12 ZINC000005324867 207093576 /nfs/dbraw/zinc/09/35/76/207093576.db2.gz DISRSZQNWBPYTG-UHFFFAOYSA-N -1 3 350.345 4.678 50 5 FJBAHM Cc1ccc(-c2csc([N-]C(=O)c3ccc([N+](=O)[O-])s3)n2)cc1C ZINC000003187611 571345290 /nfs/dbraw/zinc/34/52/90/571345290.db2.gz HLIPRSOKVWGPCW-UHFFFAOYSA-N -1 3 359.432 4.649 50 5 FJBAHM COc1ccc([N-]C(=O)c2sc3ccccc3c2Cl)c([N+](=O)[O-])c1 ZINC000004141336 207002629 /nfs/dbraw/zinc/00/26/29/207002629.db2.gz SHAJWIQWGLOVMC-UHFFFAOYSA-N -1 3 362.794 4.724 50 5 FJBAHM O=C([N-]c1cc([N+](=O)[O-])ccc1F)c1ccc(-c2ccc(Cl)cc2)o1 ZINC000005715737 207114013 /nfs/dbraw/zinc/11/40/13/207114013.db2.gz QTDMJRXEUHNETQ-UHFFFAOYSA-N -1 3 360.728 4.900 50 5 FJBAHM CCCCN(Cc1ccco1)C(=O)c1c[n-]c2c3ccccc3ccc2c1=O ZINC000055154112 221060204 /nfs/dbraw/zinc/06/02/04/221060204.db2.gz ALKAKQZQTHIOAJ-UHFFFAOYSA-N -1 3 374.440 4.717 50 5 FJBAHM CCCCN(Cc1ccco1)C(=O)c1cnc2c3ccccc3ccc2c1[O-] ZINC000055154112 221060206 /nfs/dbraw/zinc/06/02/06/221060206.db2.gz ALKAKQZQTHIOAJ-UHFFFAOYSA-N -1 3 374.440 4.717 50 5 FJBAHM