smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([N-]S(=O)(=O)c2ccc(N3CCC(C(N)=O)CC3)c([N+](=O)[O-])c2)cc1 ZINC000009562889 132321721 /nfs/dbraw/zinc/32/17/21/132321721.db2.gz GDAKEBXLKYOMJP-UHFFFAOYSA-N -1 3 434.474 2.106 50 5 IEBAHM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2Cl)ccc1N1CCN(CCO)CC1 ZINC000033014457 556664689 /nfs/dbraw/zinc/66/46/89/556664689.db2.gz GBOADLPTAKGWHN-UHFFFAOYSA-N -1 3 440.909 2.163 50 5 IEBAHM Cc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1C ZINC000013856686 556745806 /nfs/dbraw/zinc/74/58/06/556745806.db2.gz HVATYJCAHNMXGO-KRWDZBQOSA-N -1 3 439.424 2.131 50 5 IEBAHM COc1ccc(C2=NOC3=C([O-])N(c4cc(OC)c([N+](=O)[O-])cc4C)C(=O)[C@H]23)c(OC)c1 ZINC000101239271 557264678 /nfs/dbraw/zinc/26/46/78/557264678.db2.gz JGXZBCCQCYRVOJ-MJGOQNOKSA-N -1 3 441.396 2.222 50 5 IEBAHM CC[C@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)NC2CC2)nn1C ZINC000102034332 557312123 /nfs/dbraw/zinc/31/21/23/557312123.db2.gz RSVAIKXQJOWWLA-NSHDSACASA-N -1 3 437.478 2.090 50 5 IEBAHM COc1ccc(C2=NOC3=C([O-])N(c4cc(OC)c([N+](=O)[O-])cc4C)C(=O)[C@@H]23)c(OC)c1 ZINC000104055331 568622387 /nfs/dbraw/zinc/62/23/87/568622387.db2.gz JGXZBCCQCYRVOJ-HKUYNNGSSA-N -1 3 441.396 2.222 50 5 IEBAHM COCCNC(=O)[C@@H]1CCCN(C(=O)c2csc([N-]c3ccc([N+](=O)[O-])cc3)n2)C1 ZINC000037425891 569195645 /nfs/dbraw/zinc/19/56/45/569195645.db2.gz GJRIZOUKDBVLGS-CYBMUJFWSA-N -1 3 433.490 2.410 50 5 IEBAHM COc1ccc(S(=O)(=O)[N-]C2CCN(C(=O)C3CCCCC3)CC2)c([N+](=O)[O-])c1 ZINC000032436901 569461712 /nfs/dbraw/zinc/46/17/12/569461712.db2.gz XGRSQSYPLFJPHT-UHFFFAOYSA-N -1 3 425.507 2.453 50 5 IEBAHM COc1ccc(C(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc1[N+](=O)[O-] ZINC000011450780 557149508 /nfs/dbraw/zinc/14/95/08/557149508.db2.gz JTLGPFZVIZMWPU-UHFFFAOYSA-N -1 3 425.488 2.248 50 5 IEBAHM Cc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CC[N-]S(=O)(=O)c2cccs2)c1C ZINC000008880758 562965739 /nfs/dbraw/zinc/96/57/39/562965739.db2.gz DXDOXURRXODXEM-UHFFFAOYSA-N -1 3 441.487 2.123 50 5 IEBAHM CC(C)NC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]C(C)(C)C)n(C)n1 ZINC000096203475 569386352 /nfs/dbraw/zinc/38/63/52/569386352.db2.gz MTCZWAIRWAIBKR-UHFFFAOYSA-N -1 3 439.494 2.336 50 5 IEBAHM CCCNC(=O)c1nn(C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]C(C)C)c1C ZINC000096203787 569386517 /nfs/dbraw/zinc/38/65/17/569386517.db2.gz RGWCXHUMLNFLAZ-UHFFFAOYSA-N -1 3 439.494 2.256 50 5 IEBAHM COc1ccc(C2=NOC3=C([O-])N(c4cc(OC)c([N+](=O)[O-])cc4C)C(=O)[C@H]23)cc1OC ZINC000009317994 569522428 /nfs/dbraw/zinc/52/24/28/569522428.db2.gz OOPNJPKKKFYSNW-IEBWSBKVSA-N -1 3 441.396 2.222 50 5 IEBAHM O=c1cc(Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)[nH]c(=O)[n-]1 ZINC000009381999 569528166 /nfs/dbraw/zinc/52/81/66/569528166.db2.gz VWMYLCMHIHTPGQ-UHFFFAOYSA-N -1 3 436.453 2.435 50 5 IEBAHM COc1ccc([N+](=O)[O-])cc1C(=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000014245533 557328129 /nfs/dbraw/zinc/32/81/29/557328129.db2.gz UPUCUHRHUXEXIO-UHFFFAOYSA-N -1 3 425.488 2.248 50 5 IEBAHM COc1ccc(C2=NOC3=C([O-])N(c4cc(OC)c([N+](=O)[O-])cc4C)C(=O)[C@@H]23)cc1OC ZINC000102561714 557354412 /nfs/dbraw/zinc/35/44/12/557354412.db2.gz OOPNJPKKKFYSNW-PKOBYXMFSA-N -1 3 441.396 2.222 50 5 IEBAHM COc1cccc(-c2noc3c([O-])n(-c4cc(OC)c([N+](=O)[O-])cc4C)c(O)c23)c1OC ZINC000103529729 557438762 /nfs/dbraw/zinc/43/87/62/557438762.db2.gz QLADUVILBXBRHG-LPHOPBHVSA-N -1 3 441.396 2.222 50 5 IEBAHM CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)[C@@H]2C1 ZINC000036311766 568998355 /nfs/dbraw/zinc/99/83/55/568998355.db2.gz WUUBSLFGDOAHAQ-WMZHIEFXSA-N -1 3 449.467 2.377 50 5 IEBAHM COCC(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000225516935 569305515 /nfs/dbraw/zinc/30/55/15/569305515.db2.gz JDWVLORLUVQXKL-GOSISDBHSA-N -1 3 432.458 2.290 50 5 IEBAHM Cn1nc(C(=O)NC2CC2)cc1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(C)(C)C ZINC000096203476 569386310 /nfs/dbraw/zinc/38/63/10/569386310.db2.gz AIDQEDDUZOTGOY-UHFFFAOYSA-N -1 3 437.478 2.090 50 5 IEBAHM C[C@@H](CCc1ccccc1)[N-]S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-] ZINC000029939669 569439750 /nfs/dbraw/zinc/43/97/50/569439750.db2.gz XYOVNMRFBGIYJL-AWEZNQCLSA-N -1 3 441.531 2.145 50 5 IEBAHM CCc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000036673284 569132137 /nfs/dbraw/zinc/13/21/37/569132137.db2.gz BTBKSDKNQKCVPL-OAHLLOKOSA-N -1 3 430.490 2.254 50 5 IEBAHM COCCNC(=O)[C@H]1CCCN(C(=O)c2csc([N-]c3ccc([N+](=O)[O-])cc3)n2)C1 ZINC000037425892 569195662 /nfs/dbraw/zinc/19/56/62/569195662.db2.gz GJRIZOUKDBVLGS-ZDUSSCGKSA-N -1 3 433.490 2.410 50 5 IEBAHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)c1cccc([N+](=O)[O-])c1 ZINC000008927442 569292467 /nfs/dbraw/zinc/29/24/67/569292467.db2.gz HVAYCYQNNZPGAD-ZDUSSCGKSA-N -1 3 445.815 2.168 50 5 IEBAHM C[C@H](CCc1ccccc1)[N-]S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-] ZINC000029939671 569439685 /nfs/dbraw/zinc/43/96/85/569439685.db2.gz XYOVNMRFBGIYJL-CQSZACIVSA-N -1 3 441.531 2.145 50 5 IEBAHM CCc1cc2c(ncn([N-]C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2=O)s1 ZINC000012793983 523848620 /nfs/dbraw/zinc/84/86/20/523848620.db2.gz YLYQMHIDQQWOKI-UHFFFAOYSA-N -1 3 429.458 2.149 50 5 IEBAHM CCn1nc(C(=O)NC2CC2)c(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C1CC1 ZINC000096203575 569386342 /nfs/dbraw/zinc/38/63/42/569386342.db2.gz LKFUQAIIPDQNMS-UHFFFAOYSA-N -1 3 449.489 2.245 50 5 IEBAHM O=C(COc1cc(=O)c2c([O-])c3cc(Br)ccc3oc-2c1)N1CCNC1=O ZINC000061720718 556727971 /nfs/dbraw/zinc/72/79/71/556727971.db2.gz COUYNEXXMGYQAQ-UHFFFAOYSA-N -1 3 433.214 2.345 50 5 IEBAHM O=C(COc1cc([O-])c2c(=O)c3cc(Br)ccc3oc2c1)N1CCNC1=O ZINC000061720718 556727975 /nfs/dbraw/zinc/72/79/75/556727975.db2.gz COUYNEXXMGYQAQ-UHFFFAOYSA-N -1 3 433.214 2.345 50 5 IEBAHM O=C([N-]N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2([N+](=O)[O-])c2ccccc21)c1ccncc1 ZINC000000658060 557125093 /nfs/dbraw/zinc/12/50/93/557125093.db2.gz MAQLDDBJABVCRE-PGPPMQCXSA-N -1 3 440.415 2.007 50 5 IEBAHM O=C([N-]N1C(=O)[C@H]2[C@H](C1=O)C1([N+](=O)[O-])c3ccccc3C2c2ccccc21)c1ccncc1 ZINC000000658054 557125529 /nfs/dbraw/zinc/12/55/29/557125529.db2.gz MAQLDDBJABVCRE-NCMKUFGYSA-N -1 3 440.415 2.007 50 5 IEBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N3CC[C@@H](C(CO)CO)C3)c([N+](=O)[O-])c2)c(C)c1 ZINC000078990294 569321435 /nfs/dbraw/zinc/32/14/35/569321435.db2.gz CFVBPNQWWZWTQF-MRXNPFEDSA-N -1 3 449.529 2.440 50 5 IEBAHM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000010680021 557000664 /nfs/dbraw/zinc/00/06/64/557000664.db2.gz XSDPWAZSRVQTKC-UHFFFAOYSA-N -1 3 445.544 2.096 50 5 IEBAHM O=C([N-]N1C(=O)[C@@H]2[C@H](C1=O)C1([N+](=O)[O-])c3ccccc3C2c2ccccc21)c1ccncc1 ZINC000000658057 557125281 /nfs/dbraw/zinc/12/52/81/557125281.db2.gz MAQLDDBJABVCRE-QFKVYABISA-N -1 3 440.415 2.007 50 5 IEBAHM CN(C)c1ccc(C(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc1[N+](=O)[O-] ZINC000011450196 557149063 /nfs/dbraw/zinc/14/90/63/557149063.db2.gz VGNUHOZPWMDUQE-UHFFFAOYSA-N -1 3 438.531 2.305 50 5 IEBAHM COc1ccc(C2=NOC3=C([O-])N(c4cc(OC)c([N+](=O)[O-])cc4C)C(=O)[C@H]23)c(OC)c1 ZINC000104055343 557449812 /nfs/dbraw/zinc/44/98/12/557449812.db2.gz JGXZBCCQCYRVOJ-IEBWSBKVSA-N -1 3 441.396 2.222 50 5 IEBAHM C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000016046007 568867969 /nfs/dbraw/zinc/86/79/69/568867969.db2.gz WHQHEGZPNNPYBG-NSHDSACASA-N -1 3 440.405 2.011 50 5 IEBAHM CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)N[C@H](C)CC)nn1C ZINC000096203483 569386287 /nfs/dbraw/zinc/38/62/87/569386287.db2.gz LVUURCXAEPDHNI-GFCCVEGCSA-N -1 3 439.494 2.337 50 5 IEBAHM CCCNC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]CC(C)C)n(C)n1 ZINC000096203889 569386504 /nfs/dbraw/zinc/38/65/04/569386504.db2.gz VKPMKZHMBCHFDT-UHFFFAOYSA-N -1 3 439.494 2.195 50 5 IEBAHM CC(C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)N2CCCC2)nn1C ZINC000096278818 569389189 /nfs/dbraw/zinc/38/91/89/569389189.db2.gz WXNAWFQIFUFZTG-UHFFFAOYSA-N -1 3 437.478 2.043 50 5 IEBAHM CCOC(=O)c1cccc(COC(=O)C[N-]S(=O)(=O)c2ccc(C)cc2[N+](=O)[O-])c1 ZINC000002862461 569423625 /nfs/dbraw/zinc/42/36/25/569423625.db2.gz ZMAZPLOVIOAKBF-UHFFFAOYSA-N -1 3 436.442 2.102 50 5 IEBAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(S1)c1ccccc1N(Cc1ccc([N+](=O)[O-])cc1)C2=O ZINC000049947109 557118855 /nfs/dbraw/zinc/11/88/55/557118855.db2.gz ZJXNAJBJUSUUQH-HXUWFJFHSA-N -1 3 439.453 2.297 50 5 IEBAHM CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)[C@@H]2C1 ZINC000017027554 569171008 /nfs/dbraw/zinc/17/10/08/569171008.db2.gz WUUBSLFGDOAHAQ-CVDCTZTESA-N -1 3 449.467 2.377 50 5 IEBAHM CC[C@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)NC(C)C)nn1C ZINC000096203468 569386372 /nfs/dbraw/zinc/38/63/72/569386372.db2.gz DHINECAYDIOEST-LBPRGKRZSA-N -1 3 439.494 2.336 50 5 IEBAHM O=C(C[N-]S(=O)(=O)/C=C/c1ccccc1)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000003297866 569444863 /nfs/dbraw/zinc/44/48/63/569444863.db2.gz POAJTPDEPQCGGK-VOTSOKGWSA-N -1 3 434.426 2.095 50 5 IEBAHM Cc1nc(-c2ccc(NC(=O)N3CCN(c4ccc([N+](=O)[O-])nc4)CC3)cc2)cc(=O)[n-]1 ZINC000058077522 569446682 /nfs/dbraw/zinc/44/66/82/569446682.db2.gz JMBMPQBKUCWPPQ-UHFFFAOYSA-N -1 3 435.444 2.403 50 5 IEBAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1ccccc1N(Cc1ccc([N+](=O)[O-])cc1)C2=O ZINC000049947110 557118784 /nfs/dbraw/zinc/11/87/84/557118784.db2.gz ZJXNAJBJUSUUQH-FQEVSTJZSA-N -1 3 439.453 2.297 50 5 IEBAHM O=[N+]([O-])c1cc(S(=O)(=O)[N-]Cc2ccnc(-n3cccn3)c2)ccc1Br ZINC000079108414 569326079 /nfs/dbraw/zinc/32/60/79/569326079.db2.gz RXWSIRKBSVEQPB-UHFFFAOYSA-N -1 3 438.263 2.417 50 5 IEBAHM COc1ccc(C2=NOC3=C([O-])N(c4cc(OC)c([N+](=O)[O-])cc4C)C(=O)[C@@H]23)c(OC)c1 ZINC000104055337 557449862 /nfs/dbraw/zinc/44/98/62/557449862.db2.gz JGXZBCCQCYRVOJ-PKOBYXMFSA-N -1 3 441.396 2.222 50 5 IEBAHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)c1ccc([N+](=O)[O-])cc1 ZINC000008927448 569292461 /nfs/dbraw/zinc/29/24/61/569292461.db2.gz DPTMTJIXMPLWFF-ZDUSSCGKSA-N -1 3 445.815 2.168 50 5 IEBAHM CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)N[C@@H](C)CC)nn1C ZINC000096203482 569386306 /nfs/dbraw/zinc/38/63/06/569386306.db2.gz LVUURCXAEPDHNI-LBPRGKRZSA-N -1 3 439.494 2.337 50 5 IEBAHM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(=O)NC2CCN(C)CC2)cc1 ZINC000039979644 569482190 /nfs/dbraw/zinc/48/21/90/569482190.db2.gz YFODILCBWLYLTC-UHFFFAOYSA-N -1 3 448.501 2.228 50 5 IEBAHM O=C(C[N-]S(=O)(=O)/C=C\c1ccccc1)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000033413073 557339089 /nfs/dbraw/zinc/33/90/89/557339089.db2.gz POAJTPDEPQCGGK-SREVYHEPSA-N -1 3 434.426 2.095 50 5 IEBAHM COCC(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@H]1c1ccccc1[N+](=O)[O-] ZINC000225516964 569305530 /nfs/dbraw/zinc/30/55/30/569305530.db2.gz JDWVLORLUVQXKL-SFHVURJKSA-N -1 3 432.458 2.290 50 5 IEBAHM Cc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1C ZINC000013856687 556746269 /nfs/dbraw/zinc/74/62/69/556746269.db2.gz HVATYJCAHNMXGO-QGZVFWFLSA-N -1 3 439.424 2.131 50 5 IEBAHM COc1cccc(-c2noc3c([O-])n(-c4cc(OC)c([N+](=O)[O-])cc4C)c(O)c23)c1OC ZINC000101310310 557271837 /nfs/dbraw/zinc/27/18/37/557271837.db2.gz QLADUVILBXBRHG-APWZRJJASA-N -1 3 441.396 2.222 50 5 IEBAHM COc1cccc(-c2noc3c([O-])n(-c4cc(OC)c([N+](=O)[O-])cc4C)c(O)c23)c1OC ZINC000103529741 557438717 /nfs/dbraw/zinc/43/87/17/557438717.db2.gz QLADUVILBXBRHG-VQIMIIECSA-N -1 3 441.396 2.222 50 5 IEBAHM O=c1cc(CN2CCCCC2)nc(N2CCCN(Cc3ccc([N+](=O)[O-])cc3)CC2)[n-]1 ZINC000035926888 568931748 /nfs/dbraw/zinc/93/17/48/568931748.db2.gz IRCHMMMOPAAPMV-UHFFFAOYSA-N -1 3 426.521 2.376 50 5 IEBAHM O=C([N-]c1ccc(F)cc1[N+](=O)[O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1F ZINC000009579874 569548612 /nfs/dbraw/zinc/54/86/12/569548612.db2.gz KJJUXAHQBXJHOB-UHFFFAOYSA-N -1 3 427.385 2.146 50 5 IEBAHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccc(Cl)cc1 ZINC000013856677 556745813 /nfs/dbraw/zinc/74/58/13/556745813.db2.gz XGDPMVLGIWFSLU-CQSZACIVSA-N -1 3 445.815 2.168 50 5 IEBAHM COc1ccc(C2=NOC3=C([O-])N(c4cc(OC)c([N+](=O)[O-])cc4C)C(=O)[C@H]23)cc1OC ZINC000101296339 557270497 /nfs/dbraw/zinc/27/04/97/557270497.db2.gz OOPNJPKKKFYSNW-MJGOQNOKSA-N -1 3 441.396 2.222 50 5 IEBAHM CC[C@@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)NC2CC2)nn1C ZINC000102034328 557312153 /nfs/dbraw/zinc/31/21/53/557312153.db2.gz RSVAIKXQJOWWLA-LLVKDONJSA-N -1 3 437.478 2.090 50 5 IEBAHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)c1cccc([N+](=O)[O-])c1 ZINC000009591316 569297294 /nfs/dbraw/zinc/29/72/94/569297294.db2.gz HVAYCYQNNZPGAD-CYBMUJFWSA-N -1 3 445.815 2.168 50 5 IEBAHM COC(=O)c1cc([N+](=O)[O-])ccc1N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000012523254 521914792 /nfs/dbraw/zinc/91/47/92/521914792.db2.gz PCBISQAMEURUKK-UHFFFAOYSA-N -1 3 425.488 2.390 50 5 IEBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N3CC[C@H](C(CO)CO)C3)c([N+](=O)[O-])c2)c(C)c1 ZINC000078990292 556736644 /nfs/dbraw/zinc/73/66/44/556736644.db2.gz CFVBPNQWWZWTQF-INIZCTEOSA-N -1 3 449.529 2.440 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