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)C(=O)CC[NH+]1CCC(NC[C@@H](O)COc2ccccc2[N+](=O)[O-])CC1 ZINC000584227438 1187017494 /nfs/dbraw/zinc/01/74/94/1187017494.db2.gz QUGNKVAHHBTLRI-MRXNPFEDSA-N 1 3 394.472 0.867 20 5 GCBDHO C[C@@H]1CN(CC2CC[NH+](C[C@@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)C[C@H](C)O1 ZINC000247474211 1186123162 /nfs/dbraw/zinc/12/31/62/1186123162.db2.gz JNBFZWKBOYWNMU-RVKKMQEKSA-N 1 3 381.477 0.973 20 5 GCBDHO Cc1nc(N2C[C@H]3CC[N@H+](C)[C@H]3C2)nc(N2C[C@@H]3CCN(C)[C@@H]3C2)c1[N+](=O)[O-] ZINC000450779174 1196954464 /nfs/dbraw/zinc/95/44/64/1196954464.db2.gz NAPSXDJVCXHUKY-JJXSEGSLSA-N 1 3 387.488 0.974 20 5 GCBDHO Cc1nc(N2C[C@H]3CC[N@@H+](C)[C@H]3C2)nc(N2C[C@@H]3CCN(C)[C@@H]3C2)c1[N+](=O)[O-] ZINC000450779174 1196954466 /nfs/dbraw/zinc/95/44/66/1196954466.db2.gz NAPSXDJVCXHUKY-JJXSEGSLSA-N 1 3 387.488 0.974 20 5 GCBDHO C[C@@H]1CN(CC2CC[NH+](C[C@@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)C[C@@H](C)O1 ZINC000247474206 1186123050 /nfs/dbraw/zinc/12/30/50/1186123050.db2.gz JNBFZWKBOYWNMU-IIDMSEBBSA-N 1 3 381.477 0.973 20 5 GCBDHO CN1CCN(CC2(C)CC[NH+](C[C@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)CC1 ZINC000364650019 1187453299 /nfs/dbraw/zinc/45/32/99/1187453299.db2.gz OBCKSYOBSXIDRK-KRWDZBQOSA-N 1 3 380.493 0.502 20 5 GCBDHO COc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N(CCN(C)C)CC[NH+](C)C ZINC000527374008 1196784306 /nfs/dbraw/zinc/78/43/06/1196784306.db2.gz OFQMYHWHUBAQDH-UHFFFAOYSA-N 1 3 381.433 0.494 20 5 GCBDHO COc1ccc(NC(=O)C(=O)N(CCN(C)C)CC[NH+](C)C)cc1[N+](=O)[O-] ZINC000527124268 1196767556 /nfs/dbraw/zinc/76/75/56/1196767556.db2.gz PNBXEGGDRYXABQ-UHFFFAOYSA-N 1 3 381.433 0.494 20 5 GCBDHO CN1CCN(Cc2ccc(C[NH2+]C[C@H](O)Cn3cc([N+](=O)[O-])cn3)cc2)CC1 ZINC000582415336 1187737549 /nfs/dbraw/zinc/73/75/49/1187737549.db2.gz OZVGZISOODCNEN-IBGZPJMESA-N 1 3 388.472 0.689 20 5 GCBDHO CNC(=O)CN1CCCC12CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)CC2 ZINC001164692856 719757840 /nfs/dbraw/zinc/75/78/40/719757840.db2.gz WHSURDMYLNXYAN-UHFFFAOYSA-N 1 3 389.460 0.252 20 5 GCBDHO CN(C)C(=O)CC[NH+]1CCC(NC[C@H](O)COc2ccccc2[N+](=O)[O-])CC1 ZINC000584227437 1187017884 /nfs/dbraw/zinc/01/78/84/1187017884.db2.gz QUGNKVAHHBTLRI-INIZCTEOSA-N 1 3 394.472 0.867 20 5 GCBDHO CN1CCN(CC2(C)CC[NH+](C[C@@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)CC1 ZINC000364650020 1187452997 /nfs/dbraw/zinc/45/29/97/1187452997.db2.gz OBCKSYOBSXIDRK-QGZVFWFLSA-N 1 3 380.493 0.502 20 5 GCBDHO C[C@@H]1CN(c2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])C[C@H](C)N1C ZINC000292837934 1193871502 /nfs/dbraw/zinc/87/15/02/1193871502.db2.gz QFURYEBAJOLURX-OKILXGFUSA-N 1 3 399.517 0.964 20 5 GCBDHO C[C@@H]1CN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])C[C@H](C)N1C ZINC000292837934 1193871507 /nfs/dbraw/zinc/87/15/07/1193871507.db2.gz QFURYEBAJOLURX-OKILXGFUSA-N 1 3 399.517 0.964 20 5 GCBDHO C[C@@H]1CN(c2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])C[C@H](C)[N@H+]1C ZINC000292837934 1193871512 /nfs/dbraw/zinc/87/15/12/1193871512.db2.gz QFURYEBAJOLURX-OKILXGFUSA-N 1 3 399.517 0.964 20 5 GCBDHO C[C@@H]1CN(c2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])C[C@H](C)[N@@H+]1C ZINC000292837934 1193871520 /nfs/dbraw/zinc/87/15/20/1193871520.db2.gz QFURYEBAJOLURX-OKILXGFUSA-N 1 3 399.517 0.964 20 5 GCBDHO C[NH+]1CCC(N2CCC(NC(=O)NCCn3cc([N+](=O)[O-])cn3)CC2)CC1 ZINC000150903897 1187915757 /nfs/dbraw/zinc/91/57/57/1187915757.db2.gz PYVGTPFUCIFDGQ-UHFFFAOYSA-N 1 3 379.465 0.649 20 5 GCBDHO CCn1cc(S(=O)(=O)N(CCN(C)C)C2CC[NH+](C)CC2)c([N+](=O)[O-])n1 ZINC000444200075 1196360766 /nfs/dbraw/zinc/36/07/66/1196360766.db2.gz SERHIROASOGBSZ-UHFFFAOYSA-N 1 3 388.494 0.458 20 5 GCBDHO C[C@@H]1C[N@H+](C)[C@@H](C)CN1c1ccc(S(=O)(=O)NCCN(C)C)cc1[N+](=O)[O-] ZINC000443494909 1196061267 /nfs/dbraw/zinc/06/12/67/1196061267.db2.gz AMEXBACRSXXIKX-UONOGXRCSA-N 1 3 399.517 0.964 20 5 GCBDHO C[C@@H]1C[N@@H+](C)[C@@H](C)CN1c1ccc(S(=O)(=O)NCCN(C)C)cc1[N+](=O)[O-] ZINC000443494909 1196061268 /nfs/dbraw/zinc/06/12/68/1196061268.db2.gz AMEXBACRSXXIKX-UONOGXRCSA-N 1 3 399.517 0.964 20 5 GCBDHO Cc1nc(NCC[N@H+]2CC=CCC2)nc(NCCN2CC=CCC2)c1[N+](=O)[O-] ZINC000530430011 1196987147 /nfs/dbraw/zinc/98/71/47/1196987147.db2.gz DQJPWAKPVIMYSD-UHFFFAOYSA-N 1 3 387.488 0.885 20 5 GCBDHO Cc1nc(NCC[N@@H+]2CC=CCC2)nc(NCCN2CC=CCC2)c1[N+](=O)[O-] ZINC000530430011 1196987150 /nfs/dbraw/zinc/98/71/50/1196987150.db2.gz DQJPWAKPVIMYSD-UHFFFAOYSA-N 1 3 387.488 0.885 20 5 GCBDHO CCN1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])C[C@H]1C ZINC000611084533 1201215352 /nfs/dbraw/zinc/21/53/52/1201215352.db2.gz CJESDELDFPLCBD-CQSZACIVSA-N 1 3 399.517 0.965 20 5 GCBDHO CCN1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])C[C@@H]1C ZINC000611084530 1186057078 /nfs/dbraw/zinc/05/70/78/1186057078.db2.gz CJESDELDFPLCBD-AWEZNQCLSA-N 1 3 399.517 0.965 20 5 GCBDHO C[C@@H]1CN(CC2CC[NH+](C[C@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)C[C@H](C)O1 ZINC000173623527 1200356788 /nfs/dbraw/zinc/35/67/88/1200356788.db2.gz JNBFZWKBOYWNMU-DAYGRLMNSA-N 1 3 381.477 0.973 20 5 GCBDHO C[C@@H]1CN(CC2CC[NH+](C[C@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)C[C@@H](C)O1 ZINC000173623622 1200357312 /nfs/dbraw/zinc/35/73/12/1200357312.db2.gz JNBFZWKBOYWNMU-RKVPGOIHSA-N 1 3 381.477 0.973 20 5 GCBDHO CN1CCN(Cc2ccc(C[NH2+]C[C@@H](O)Cn3cc([N+](=O)[O-])cn3)cc2)CC1 ZINC000582415337 1186526655 /nfs/dbraw/zinc/52/66/55/1186526655.db2.gz OZVGZISOODCNEN-LJQANCHMSA-N 1 3 388.472 0.689 20 5 GCBDHO