smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(OC[C@H](O)C[N@@H+](CCO)Cc2ccccc2)cc1 ZINC000002679907 440872185 /nfs/dbraw/zinc/87/21/85/440872185.db2.gz XMJKPVQQJQLOPM-QGZVFWFLSA-N 1 0 346.383 1.829 40 5 EDBBRO C[NH+]1CCC(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000078578785 441946900 /nfs/dbraw/zinc/94/69/00/441946900.db2.gz OWFAZBHLIVAMFB-UHFFFAOYSA-N 1 0 327.406 1.605 40 5 EDBBRO O=[N+]([O-])c1ccccc1OC[C@@H](O)C[N@@H+](CCO)Cc1ccccc1 ZINC000002679909 440871476 /nfs/dbraw/zinc/87/14/76/440871476.db2.gz GKSPVOSBKDEKNT-INIZCTEOSA-N 1 0 346.383 1.829 40 5 EDBBRO C[NH+]1CCC(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000120965480 442158626 /nfs/dbraw/zinc/15/86/26/442158626.db2.gz HJKPRBNJNMQYCJ-UHFFFAOYSA-N 1 0 327.406 1.605 40 5 EDBBRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCC[NH+]1CCCC1 ZINC000013669569 441163631 /nfs/dbraw/zinc/16/36/31/441163631.db2.gz AENBFOSELRTHNO-UHFFFAOYSA-N 1 0 327.406 1.667 40 5 EDBBRO C[NH+]1CCN(CCCNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1 ZINC000013670542 441163838 /nfs/dbraw/zinc/16/38/38/441163838.db2.gz BBCFXKUTKASNSJ-VOTSOKGWSA-N 1 0 332.404 1.362 40 5 EDBBRO CC(=O)N1CCO[C@]2(CCC[N@H+](Cc3ccc([N+](=O)[O-])cc3)C2)C1 ZINC000096268778 442109105 /nfs/dbraw/zinc/10/91/05/442109105.db2.gz VJQZDWCYEBMTRF-KRWDZBQOSA-N 1 0 333.388 1.808 40 5 EDBBRO C[NH+]1CCC(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000120966461 442158824 /nfs/dbraw/zinc/15/88/24/442158824.db2.gz YAYAASYTXBRRGO-UHFFFAOYSA-N 1 0 327.406 1.605 40 5 EDBBRO C[NH+]1CCN(CCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000022913929 212333248 /nfs/dbraw/zinc/33/32/48/212333248.db2.gz YFEYEQPNZYPDRT-UHFFFAOYSA-N 1 0 340.811 1.616 40 5 EDBBRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCC1CC[NH+](C)CC1 ZINC000120966127 221722231 /nfs/dbraw/zinc/72/22/31/221722231.db2.gz NQVSJJHAWXZAAE-UHFFFAOYSA-N 1 0 341.433 1.913 40 5 EDBBRO CC[NH2+]C[C@@H](OC)[C@H](COC)OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001672195 440850629 /nfs/dbraw/zinc/85/06/29/440850629.db2.gz MRZDITTYTCTGPB-KGLIPLIRSA-N 1 0 326.349 1.391 40 5 EDBBRO O=[N+]([O-])c1ccccc1CNc1cc(C2CC2)[nH+]c(NCCO)n1 ZINC000329039787 444454241 /nfs/dbraw/zinc/45/42/41/444454241.db2.gz SAHZTXDKJBWRFW-UHFFFAOYSA-N 1 0 329.360 1.122 40 5 EDBBRO C[NH+]1CCN(CCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000022914056 212334454 /nfs/dbraw/zinc/33/44/54/212334454.db2.gz BOYMHOWSQPXDBH-UHFFFAOYSA-N 1 0 326.784 1.225 40 5 EDBBRO CC[NH+](CC)C[C@@H](O)CNC(=O)c1noc2cc([N+](=O)[O-])ccc21 ZINC000006382440 276331377 /nfs/dbraw/zinc/33/13/77/276331377.db2.gz UIIWRJVNZUSHEP-NSHDSACASA-N 1 0 336.348 1.169 40 5 EDBBRO Cc1c(Nc2cc(C3CC3)nc(NCCO)n2)cccc1[N+](=O)[O-] ZINC000329069704 444464072 /nfs/dbraw/zinc/46/40/72/444464072.db2.gz YZYHXNVMLICACF-UHFFFAOYSA-N 1 0 329.360 1.562 40 5 EDBBRO CC[NH2+]C[C@H](OC)[C@@H](COC)OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001672192 209778794 /nfs/dbraw/zinc/77/87/94/209778794.db2.gz MRZDITTYTCTGPB-UONOGXRCSA-N 1 0 326.349 1.391 40 5 EDBBRO CC1CC[NH+](CCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000010540875 211178766 /nfs/dbraw/zinc/17/87/66/211178766.db2.gz MRZMMYCEODNAEA-UHFFFAOYSA-N 1 0 341.433 1.995 40 5 EDBBRO CC[NH+](CC)C[C@H](O)CNC(=O)c1noc2cc([N+](=O)[O-])ccc21 ZINC000001670687 276108838 /nfs/dbraw/zinc/10/88/38/276108838.db2.gz UIIWRJVNZUSHEP-LLVKDONJSA-N 1 0 336.348 1.169 40 5 EDBBRO [NH2+]=C(Nc1ccc([N+](=O)[O-])cn1)N1CCN(c2ccc(O)cc2)CC1 ZINC000225238403 486832417 /nfs/dbraw/zinc/83/24/17/486832417.db2.gz GAFPBFSAZCPAES-UHFFFAOYSA-N 1 0 342.359 1.864 40 5 EDBBRO C[NH+]1CCN(CCCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000013669154 441163865 /nfs/dbraw/zinc/16/38/65/441163865.db2.gz LQBSOZLFWJTUQD-UHFFFAOYSA-N 1 0 340.811 1.616 40 5 EDBBRO O=C1C[C@H](N2CCCC[C@H]2CCO)C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000250068213 443010550 /nfs/dbraw/zinc/01/05/50/443010550.db2.gz ZJKARCHLFOPKKG-WFASDCNBSA-N 1 0 347.371 1.464 40 5 EDBBRO CC1CC[NH+](CCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000007728752 210838388 /nfs/dbraw/zinc/83/83/88/210838388.db2.gz UGTUYNCQLPDWLO-UHFFFAOYSA-N 1 0 341.433 1.995 40 5 EDBBRO C[NH+]1CCC(CCNS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000152862209 530049175 /nfs/dbraw/zinc/04/91/75/530049175.db2.gz QPNKSOMCJPUAJR-UHFFFAOYSA-N 1 0 341.433 1.746 40 5 EDBBRO O=[N+]([O-])c1cccc(CS(=O)(=O)NCCC[NH+]2CCCCC2)c1 ZINC000178621393 442448890 /nfs/dbraw/zinc/44/88/90/442448890.db2.gz WJYHFUOHLIUROB-UHFFFAOYSA-N 1 0 341.433 1.890 40 5 EDBBRO CC[NH2+]C[C@@H](OC)[C@@H](COC)OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001672193 440849809 /nfs/dbraw/zinc/84/98/09/440849809.db2.gz MRZDITTYTCTGPB-ZIAGYGMSSA-N 1 0 326.349 1.391 40 5 EDBBRO C[NH2+]CCN(C)c1nc(Cl)nc(Nc2cccc([N+](=O)[O-])c2)n1 ZINC000199801187 257844341 /nfs/dbraw/zinc/84/43/41/257844341.db2.gz JIYURXXERKBWTH-UHFFFAOYSA-N 1 0 337.771 1.832 40 5 EDBBRO Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(N)cc(N)[nH+]1 ZINC000004959813 440932276 /nfs/dbraw/zinc/93/22/76/440932276.db2.gz IAGMSDKZBHRNRZ-UHFFFAOYSA-N 1 0 334.361 1.588 40 5 EDBBRO [NH2+]=C(Nc1ncccc1[N+](=O)[O-])N1CCN(c2ccccn2)CC1 ZINC000225244529 443099952 /nfs/dbraw/zinc/09/99/52/443099952.db2.gz GFCZFOVVDWTGQP-UHFFFAOYSA-N 1 0 327.348 1.554 40 5 EDBBRO O=[N+]([O-])c1ccc(OC[C@@H](O)C[N@@H+](CCO)Cc2ccccc2)cc1 ZINC000002679905 440872161 /nfs/dbraw/zinc/87/21/61/440872161.db2.gz XMJKPVQQJQLOPM-KRWDZBQOSA-N 1 0 346.383 1.829 40 5 EDBBRO [NH2+]=C(Nc1ccc([N+](=O)[O-])cn1)N1CCN(c2ccccn2)CC1 ZINC000225237657 486832433 /nfs/dbraw/zinc/83/24/33/486832433.db2.gz QTVQUVJVJOSRQH-UHFFFAOYSA-N 1 0 327.348 1.554 40 5 EDBBRO CC(C)[NH+]1CCN(c2cc(N3CCOCC3)ccc2[N+](=O)[O-])CC1 ZINC000045221454 273533131 /nfs/dbraw/zinc/53/31/31/273533131.db2.gz UZENNTRWLWRHBA-UHFFFAOYSA-N 1 0 334.420 1.962 40 5 EDBBRO C[NH+]1CCN(CCNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000022914038 212334397 /nfs/dbraw/zinc/33/43/97/212334397.db2.gz PGYBCPKHJVIRIH-UHFFFAOYSA-N 1 0 326.784 1.225 40 5 EDBBRO Nc1ccc(NCC[NH2+]CCO)c2c(=O)c3ccccc3sc12 ZINC000005386677 440952995 /nfs/dbraw/zinc/95/29/95/440952995.db2.gz SVUJCOJYGLQQIM-UHFFFAOYSA-N 1 0 329.425 1.991 40 5 EDBBRO Cc1cc(=O)n2c3c(c4c(cc31)c(C[NH+](C)C)cc(=O)n4C)OC2 ZINC000001562535 440846550 /nfs/dbraw/zinc/84/65/50/440846550.db2.gz KLUDZNBNJKYETH-UHFFFAOYSA-N 1 0 325.368 1.573 40 5 EDBBRO O=[N+]([O-])c1cccc(CNc2cc(C3CC3)[nH+]c(NCCCO)n2)c1 ZINC000328999389 444439805 /nfs/dbraw/zinc/43/98/05/444439805.db2.gz JWYSOKYCIOFENG-UHFFFAOYSA-N 1 0 343.387 1.512 40 5 EDBBRO O=[N+]([O-])c1cccc(CNc2cc(C3CC3)[nH+]c(NCCO)n2)c1 ZINC000329000679 444440908 /nfs/dbraw/zinc/44/09/08/444440908.db2.gz KBIZTGQBFOPIJU-UHFFFAOYSA-N 1 0 329.360 1.122 40 5 EDBBRO O=[N+]([O-])c1ccccc1OC[C@H](O)C[N@@H+](CCO)Cc1ccccc1 ZINC000002679911 440871505 /nfs/dbraw/zinc/87/15/05/440871505.db2.gz GKSPVOSBKDEKNT-MRXNPFEDSA-N 1 0 346.383 1.829 40 5 EDBBRO C[NH+]1CCN(CCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000022914050 212334339 /nfs/dbraw/zinc/33/43/39/212334339.db2.gz JLOLORWTZKKSFP-UHFFFAOYSA-N 1 0 326.784 1.225 40 5 EDBBRO C[NH+]1CCN(CCCNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000013676197 441163440 /nfs/dbraw/zinc/16/34/40/441163440.db2.gz FLUGRPBWCWLSDW-UHFFFAOYSA-N 1 0 340.811 1.616 40 5 EDBBRO CC[N+](C)(CC)CCOC(=O)Cn1nc(C)c2ccccc2c1=O ZINC000005469312 440957342 /nfs/dbraw/zinc/95/73/42/440957342.db2.gz YPABFJNZYNJVFT-UHFFFAOYSA-N 1 0 332.424 1.735 40 5 EDBBRO Cc1nc(N2CC[NH2+]CC2)nc(N(C)c2ccccc2)c1[N+](=O)[O-] ZINC000005336462 440949164 /nfs/dbraw/zinc/94/91/64/440949164.db2.gz KCFLPIAKDMWGMF-UHFFFAOYSA-N 1 0 328.376 1.871 40 5 EDBBRO O=[N+]([O-])c1ccc(CNc2cc(C3CC3)[nH+]c(NCCCO)n2)cc1 ZINC000329065338 444462583 /nfs/dbraw/zinc/46/25/83/444462583.db2.gz XQHUOGBWZAQGSK-UHFFFAOYSA-N 1 0 343.387 1.512 40 5 EDBBRO O=c1cc([NH2+]Nc2ccccc2[N+](=O)[O-])[nH]c(=O)n1-c1ccccc1 ZINC000016493784 441226489 /nfs/dbraw/zinc/22/64/89/441226489.db2.gz SRTKUCLDVFVKMS-UHFFFAOYSA-N 1 0 339.311 1.873 40 5 EDBBRO [NH2+]=C(Nc1ncccc1[N+](=O)[O-])N1CCN(c2ccccc2O)CC1 ZINC000225245235 443100143 /nfs/dbraw/zinc/10/01/43/443100143.db2.gz GKTWGXTVKQJZED-UHFFFAOYSA-N 1 0 342.359 1.864 40 5 EDBBRO [NH2+]=C(Nc1ncccc1[N+](=O)[O-])N1CCN(c2cccc(O)c2)CC1 ZINC000225244283 241815232 /nfs/dbraw/zinc/81/52/32/241815232.db2.gz ODAGVLOHTDKBNO-UHFFFAOYSA-N 1 0 342.359 1.864 40 5 EDBBRO O=[N+]([O-])c1cc2c(c(Br)c1)[N+](=O)C1(CCCCC1)N2O ZINC000019325644 275033967 /nfs/dbraw/zinc/03/39/67/275033967.db2.gz AFVFWBAQBNBDFE-UHFFFAOYSA-N 1 0 342.149 1.009 40 5 EDBBRO CC1CC[NH+](CCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000013674697 441163757 /nfs/dbraw/zinc/16/37/57/441163757.db2.gz MNYGXVHBKBGKOB-UHFFFAOYSA-N 1 0 341.433 1.995 40 5 EDBBRO C[C@@H](CO)Nc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(C2CC2)[nH+]1 ZINC000329015246 444446426 /nfs/dbraw/zinc/44/64/26/444446426.db2.gz MZNJHUWIRSLSLU-NSHDSACASA-N 1 0 343.387 1.511 40 5 EDBBRO