smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-n2nc([N+](=O)[O-])c(NC3CCN(Cc4ccccc4)CC3)[n+]2[O-])cc1 ZINC000013574379 558844946 /nfs/dbraw/zinc/84/49/46/558844946.db2.gz LBXANFQOQNCQEL-UHFFFAOYSA-N 0 3 424.461 2.499 50 5 HEBAHN CN(C)CCO[C@@H]1CCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C1 ZINC000083851124 568919749 /nfs/dbraw/zinc/91/97/49/568919749.db2.gz DJNCBEOJASFYST-LLVKDONJSA-N 0 3 411.402 2.045 50 5 HEBAHN O=C(C1CCN(C[C@@H](O)COc2cccc([N+](=O)[O-])c2)CC1)N1CCCCCC1 ZINC000025301556 568763385 /nfs/dbraw/zinc/76/33/85/568763385.db2.gz MKVUIXZRHJCJJV-LJQANCHMSA-N 0 3 405.495 2.449 50 5 HEBAHN C[C@H](CN1CCCCC1)NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ncnn21 ZINC000036619154 569210464 /nfs/dbraw/zinc/21/04/64/569210464.db2.gz JYFYJKPFVULVCD-CQSZACIVSA-N 0 3 409.450 2.304 50 5 HEBAHN COc1ccc([C@@H](CNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)N2CCCC2)cc1 ZINC000012991323 569406133 /nfs/dbraw/zinc/40/61/33/569406133.db2.gz XBTMAOLPWQRJMV-GOSISDBHSA-N 0 3 401.467 2.370 50 5 HEBAHN CCOC(=O)c1cn(C2CC2)c2cc(N3CCN[C@H](C)C3)c([N+](=O)[O-])cc2c1=O ZINC000005332655 560566710 /nfs/dbraw/zinc/56/67/10/560566710.db2.gz JEUZMXHMJRCEPB-GFCCVEGCSA-N 0 3 400.435 2.219 50 5 HEBAHN O=C(c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1)N1CCN2CCC[C@H]2C1 ZINC000002798650 568809712 /nfs/dbraw/zinc/80/97/12/568809712.db2.gz ZRBWGSFWOMJACR-AWEZNQCLSA-N 0 3 405.842 2.401 50 5 HEBAHN CCn1cnnc1C1CCN(CCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])CC1 ZINC000089310071 569058403 /nfs/dbraw/zinc/05/84/03/569058403.db2.gz CCSCFUMHFIRVFW-UHFFFAOYSA-N 0 3 402.455 2.423 50 5 HEBAHN CN(C)CCO[C@H]1CCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C1 ZINC000083851126 568919703 /nfs/dbraw/zinc/91/97/03/568919703.db2.gz DJNCBEOJASFYST-NSHDSACASA-N 0 3 411.402 2.045 50 5 HEBAHN C[C@H](N)C(=O)N1CCN(c2nc3ccc([N+](=O)[O-])cc3c(-c3ccccc3)n2)CC1 ZINC000000797575 132232992 /nfs/dbraw/zinc/23/29/92/132232992.db2.gz PJLDDCPFYCBMJO-AWEZNQCLSA-N 0 3 406.446 2.201 50 5 HEBAHN CNS(=O)(=O)c1ccc(NC[C@H](c2ccc(OC)cc2)N(C)C)c([N+](=O)[O-])c1 ZINC000005688411 560784055 /nfs/dbraw/zinc/78/40/55/560784055.db2.gz QMPYDWJUXPTVJJ-GOSISDBHSA-N 0 3 408.480 2.226 50 5 HEBAHN Cc1cc(C(=O)NC2CCN(CCC(=O)Nc3cccc([N+](=O)[O-])c3C)CC2)no1 ZINC000048302754 568437846 /nfs/dbraw/zinc/43/78/46/568437846.db2.gz CIWAWJJPTCAVHJ-UHFFFAOYSA-N 0 3 415.450 2.423 50 5 HEBAHN Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NC1CCN(CC2(O)CCCCC2)CC1 ZINC000095454424 568616161 /nfs/dbraw/zinc/61/61/61/568616161.db2.gz PPOBEQFXYUUISV-UHFFFAOYSA-N 0 3 411.524 2.341 50 5 HEBAHN COc1ccc([N+](=O)[O-])cc1N(C[C@@H](O)CN(C)C)S(=O)(=O)c1ccc(C)cc1 ZINC000002290777 571049427 /nfs/dbraw/zinc/04/94/27/571049427.db2.gz TVZQWOGCZGYREG-INIZCTEOSA-N 0 3 423.491 2.030 50 5 HEBAHN CCOC(=O)c1cn(C2CC2)c2cc(N3CCN[C@@H](C)C3)c([N+](=O)[O-])cc2c1=O ZINC000005332661 560566735 /nfs/dbraw/zinc/56/67/35/560566735.db2.gz JEUZMXHMJRCEPB-LBPRGKRZSA-N 0 3 400.435 2.219 50 5 HEBAHN O=C(NCc1ccccc1)C1CCN(C[C@H](O)COc2cccc([N+](=O)[O-])c2)CC1 ZINC000025304889 568762391 /nfs/dbraw/zinc/76/23/91/568762391.db2.gz QXGSIUGBICUSMU-FQEVSTJZSA-N 0 3 413.474 2.363 50 5 HEBAHN CCN1CCN(Cc2ccccc2CNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000041629251 521688826 /nfs/dbraw/zinc/68/88/26/521688826.db2.gz IPWIMURQCMPYRB-UHFFFAOYSA-N 0 3 418.519 2.211 50 5 HEBAHN C[C@@H](CN1CCCCC1)NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ncnn21 ZINC000036619153 569210503 /nfs/dbraw/zinc/21/05/03/569210503.db2.gz JYFYJKPFVULVCD-AWEZNQCLSA-N 0 3 409.450 2.304 50 5 HEBAHN COc1[n-]nc(C(=O)Nc2nc3ccccc3n2CC[NH+]2CCCCC2)c1[N+](=O)[O-] ZINC000002761478 568807369 /nfs/dbraw/zinc/80/73/69/568807369.db2.gz QSHLLOIXZZPYPU-UHFFFAOYSA-N 0 3 413.438 2.414 50 5 HEBAHN Cc1ccc(N2C(=O)C[C@H](NC3CCN(c4ccc([N+](=O)[O-])cn4)CC3)C2=O)cc1 ZINC000100210023 559177735 /nfs/dbraw/zinc/17/77/35/559177735.db2.gz FGDZZSRTDIWPJZ-SFHVURJKSA-N 0 3 409.446 2.189 50 5 HEBAHN Cc1ccc(N2C(=O)C[C@H](NC3CCN(c4ncccc4[N+](=O)[O-])CC3)C2=O)cc1 ZINC000100211104 559177794 /nfs/dbraw/zinc/17/77/94/559177794.db2.gz UCMVYQOHDJVQPF-KRWDZBQOSA-N 0 3 409.446 2.189 50 5 HEBAHN CNS(=O)(=O)c1ccc(NC[C@@H](c2ccc(OC)cc2)N(C)C)c([N+](=O)[O-])c1 ZINC000005688410 560784123 /nfs/dbraw/zinc/78/41/23/560784123.db2.gz QMPYDWJUXPTVJJ-SFHVURJKSA-N 0 3 408.480 2.226 50 5 HEBAHN O=C(NCc1ccccc1)C1CCN(C[C@@H](O)COc2cccc([N+](=O)[O-])c2)CC1 ZINC000025304886 568762420 /nfs/dbraw/zinc/76/24/20/568762420.db2.gz QXGSIUGBICUSMU-HXUWFJFHSA-N 0 3 413.474 2.363 50 5 HEBAHN O=C(c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1)N1CCN2CCC[C@@H]2C1 ZINC000002798651 568809681 /nfs/dbraw/zinc/80/96/81/568809681.db2.gz ZRBWGSFWOMJACR-CQSZACIVSA-N 0 3 405.842 2.401 50 5 HEBAHN COc1ccc([C@H](CNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)N2CCCC2)cc1 ZINC000012991327 569406153 /nfs/dbraw/zinc/40/61/53/569406153.db2.gz XBTMAOLPWQRJMV-SFHVURJKSA-N 0 3 401.467 2.370 50 5 HEBAHN Cc1ccc(CN2CCCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC2)cc1 ZINC000009747886 571284067 /nfs/dbraw/zinc/28/40/67/571284067.db2.gz NKBCYHVWMBLYFU-UHFFFAOYSA-N 0 3 404.492 2.263 50 5 HEBAHN CC(C)N(CCNS(=O)(=O)c1ccc(NCc2cc[nH]n2)c([N+](=O)[O-])c1)C(C)C ZINC000032927046 519647900 /nfs/dbraw/zinc/64/79/00/519647900.db2.gz VPIFCUBSPIGYQX-UHFFFAOYSA-N 0 3 424.527 2.327 50 5 HEBAHN CCN1CCN(Cc2ccccc2CNc2nc3ccccn3c(=O)c2[N+](=O)[O-])CC1 ZINC000032916248 521688839 /nfs/dbraw/zinc/68/88/39/521688839.db2.gz ICBSTKCHGWVCTP-UHFFFAOYSA-N 0 3 422.489 2.352 50 5 HEBAHN COCCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@@H]12 ZINC000169681774 569127703 /nfs/dbraw/zinc/12/77/03/569127703.db2.gz AEZZOBLYJGKOKK-FPOVZHCZSA-N 0 3 416.522 2.353 50 5 HEBAHN Cc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCC(N2CCn3ccnc3C2)CC1 ZINC000089644369 569261583 /nfs/dbraw/zinc/26/15/83/569261583.db2.gz BKLHMXMGBPVNJE-UHFFFAOYSA-N 0 3 412.494 2.409 50 5 HEBAHN COc1ccc([N+](=O)[O-])cc1N(C[C@H](O)CN(C)C)S(=O)(=O)c1ccc(C)cc1 ZINC000002290776 571049470 /nfs/dbraw/zinc/04/94/70/571049470.db2.gz TVZQWOGCZGYREG-MRXNPFEDSA-N 0 3 423.491 2.030 50 5 HEBAHN O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@H]12)N1CCOCC1 ZINC000035871036 569064009 /nfs/dbraw/zinc/06/40/09/569064009.db2.gz KCIDXIFPOAYZLR-PZJWPPBQSA-N 0 3 414.506 2.059 50 5 HEBAHN Cc1ccc(N2C(=O)C[C@@H](NC3CCN(c4ccc([N+](=O)[O-])cn4)CC3)C2=O)cc1 ZINC000018217941 569414077 /nfs/dbraw/zinc/41/40/77/569414077.db2.gz FGDZZSRTDIWPJZ-GOSISDBHSA-N 0 3 409.446 2.189 50 5 HEBAHN Cc1ccc(N2C(=O)C[C@@H](NC3CCN(c4ncccc4[N+](=O)[O-])CC3)C2=O)cc1 ZINC000018217968 569414048 /nfs/dbraw/zinc/41/40/48/569414048.db2.gz UCMVYQOHDJVQPF-QGZVFWFLSA-N 0 3 409.446 2.189 50 5 HEBAHN O=C1C[C@@H](NC2CCN(c3ccc([N+](=O)[O-])cn3)CC2)C(=O)N1c1ccc(F)cc1 ZINC000018217944 569414061 /nfs/dbraw/zinc/41/40/61/569414061.db2.gz BTKQXADAWNVTOA-QGZVFWFLSA-N 0 3 413.409 2.019 50 5 HEBAHN O=C1C[C@H](NC2CCN(c3ccc([N+](=O)[O-])cn3)CC2)C(=O)N1c1ccc(F)cc1 ZINC000100210029 559177751 /nfs/dbraw/zinc/17/77/51/559177751.db2.gz BTKQXADAWNVTOA-KRWDZBQOSA-N 0 3 413.409 2.019 50 5 HEBAHN CN(C)[C@H](CNC(=O)CN1CCN(c2cccc([N+](=O)[O-])c2)CC1)c1ccccc1 ZINC000095941558 568662011 /nfs/dbraw/zinc/66/20/11/568662011.db2.gz QYNQWGVBONDUJF-OAQYLSRUSA-N 0 3 411.506 2.136 50 5 HEBAHN COCCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@H]12 ZINC000035894854 569065151 /nfs/dbraw/zinc/06/51/51/569065151.db2.gz AEZZOBLYJGKOKK-PZJWPPBQSA-N 0 3 416.522 2.353 50 5 HEBAHN CC1CCN(CCCNS(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCCO3)CC1 ZINC000032895528 521008650 /nfs/dbraw/zinc/00/86/50/521008650.db2.gz IIXKQYWUOCXVIG-UHFFFAOYSA-N 0 3 413.496 2.156 50 5 HEBAHN O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@H]12)N1CCOCC1 ZINC000035871038 569064019 /nfs/dbraw/zinc/06/40/19/569064019.db2.gz KCIDXIFPOAYZLR-TZIWHRDSSA-N 0 3 414.506 2.059 50 5 HEBAHN O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@@H]12)N1CCOCC1 ZINC000035871042 569064047 /nfs/dbraw/zinc/06/40/47/569064047.db2.gz KCIDXIFPOAYZLR-CTNGQTDRSA-N 0 3 414.506 2.059 50 5 HEBAHN COCCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@@H]12 ZINC000169681773 569127826 /nfs/dbraw/zinc/12/78/26/569127826.db2.gz AEZZOBLYJGKOKK-CTNGQTDRSA-N 0 3 416.522 2.353 50 5 HEBAHN CN(C)[C@@H](CNC(=O)CN1CCN(c2cccc([N+](=O)[O-])c2)CC1)c1ccccc1 ZINC000095941557 568662062 /nfs/dbraw/zinc/66/20/62/568662062.db2.gz QYNQWGVBONDUJF-NRFANRHFSA-N 0 3 411.506 2.136 50 5 HEBAHN O=[N+]([O-])c1ccc(N2CCN(c3cc(N4CCNCC4)ccc3[N+](=O)[O-])CC2)cc1 ZINC000004182690 132272583 /nfs/dbraw/zinc/27/25/83/132272583.db2.gz DRXFIYDDLMOIPV-UHFFFAOYSA-N 0 3 412.450 2.239 50 5 HEBAHN CCN1CCN(Cc2ccccc2CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000041629263 521688574 /nfs/dbraw/zinc/68/85/74/521688574.db2.gz ZQZJKBBSWHRTID-UHFFFAOYSA-N 0 3 418.519 2.211 50 5 HEBAHN O=C(C1CCN(C[C@H](O)COc2cccc([N+](=O)[O-])c2)CC1)N1CCCCCC1 ZINC000025301560 568763288 /nfs/dbraw/zinc/76/32/88/568763288.db2.gz MKVUIXZRHJCJJV-IBGZPJMESA-N 0 3 405.495 2.449 50 5 HEBAHN O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@@H]12)N1CCOCC1 ZINC000035871040 569064035 /nfs/dbraw/zinc/06/40/35/569064035.db2.gz KCIDXIFPOAYZLR-FPOVZHCZSA-N 0 3 414.506 2.059 50 5 HEBAHN C[C@@H](N)C(=O)N1CCN(c2nc3ccc([N+](=O)[O-])cc3c(-c3ccccc3)n2)CC1 ZINC000000797576 132232978 /nfs/dbraw/zinc/23/29/78/132232978.db2.gz PJLDDCPFYCBMJO-CQSZACIVSA-N 0 3 406.446 2.201 50 5 HEBAHN CN(CCO)c1cc(N2CCN(C3CCCCC3)CC2)c2nonc2c1[N+](=O)[O-] ZINC000004668313 132281581 /nfs/dbraw/zinc/28/15/81/132281581.db2.gz RJWQQYQXOQJHBL-UHFFFAOYSA-N 0 3 404.471 2.014 50 5 HEBAHN COCCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@H]12 ZINC000035894852 569065133 /nfs/dbraw/zinc/06/51/33/569065133.db2.gz AEZZOBLYJGKOKK-TZIWHRDSSA-N 0 3 416.522 2.353 50 5 HEBAHN