smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2ncnc(N3CCN(C(=S)Nc4cccc([N+](=O)[O-])c4)CC3)c2cc1OC ZINC000013474807 562966802 /nfs/dbraw/zinc/96/68/02/562966802.db2.gz PXEYYEVRVVHFMR-UHFFFAOYSA-N 0 0 454.512 3.074 1 5 JGBFRN CCOC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc21 ZINC000013916375 563004651 /nfs/dbraw/zinc/00/46/51/563004651.db2.gz MGVGRKCWAMZYNI-AOMKIAJQSA-N 0 0 463.490 3.157 1 5 JGBFRN O=c1[nH]c(-c2ccc(-c3nc4cc([N+](=O)[O-])ccc4c(=O)[nH]3)cc2)nc2cc([N+](=O)[O-])ccc21 ZINC000017196214 563013627 /nfs/dbraw/zinc/01/36/27/563013627.db2.gz PQZIJTSPWAEBHJ-UHFFFAOYSA-N 0 0 456.374 3.310 1 5 JGBFRN Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OC(=O)NCCC(=O)[O-])ccc1n2C ZINC000026281936 563025537 /nfs/dbraw/zinc/02/55/37/563025537.db2.gz NELUKXUBXBNSTA-UHFFFAOYSA-N 0 0 491.548 3.043 1 5 JGBFRN CCOC(=O)C1=C(Cn2ccnc2)NC(Cn2ccnc2)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000027728338 563050542 /nfs/dbraw/zinc/05/05/42/563050542.db2.gz HJBQCZLOGQJAIU-ATGHGOICSA-N 0 0 492.492 3.160 1 5 JGBFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN([C@@H](C)c4ccc([N+](=O)[O-])s4)CC3)c(F)c2)C(=O)O1 ZINC000028861894 563083186 /nfs/dbraw/zinc/08/31/86/563083186.db2.gz YULYRDMQEMPRSX-YOEHRIQHSA-N 0 0 491.545 3.140 1 5 JGBFRN CCCCC/C=C/[C@H](O)[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCC ZINC000029466787 563104200 /nfs/dbraw/zinc/10/42/00/563104200.db2.gz XVUOEYGVFVFEDQ-JAPHFTBRSA-O 0 0 451.565 3.389 1 5 JGBFRN Cc1ccc(-c2cc(CN(Cc3cccc([N+](=O)[O-])c3)[C@@H](Cc3c[nH]cn3)C(N)=O)no2)cc1 ZINC000029558631 563106797 /nfs/dbraw/zinc/10/67/97/563106797.db2.gz RTRNCNLPEIBEMG-QFIPXVFZSA-N 0 0 460.494 3.380 1 5 JGBFRN O=C1C(=Cc2ccc([N+](=O)[O-])s2)C(=O)N(Cc2ccccc2)S(=O)(=O)N1Cc1ccccc1 ZINC000039146180 563136231 /nfs/dbraw/zinc/13/62/31/563136231.db2.gz QSANGRVHLCEDMZ-UHFFFAOYSA-N 0 0 483.527 3.356 1 5 JGBFRN CCN(CC)C(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]1c1ncc([N+](=O)[O-])n1C ZINC000040391914 563137927 /nfs/dbraw/zinc/13/79/27/563137927.db2.gz JEKIBQKQMJKGQD-QFIPXVFZSA-N 0 0 481.553 3.217 1 5 JGBFRN O=C(NCc1ccccc1)Nc1nc2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccccc3)nc12 ZINC000040943223 563159053 /nfs/dbraw/zinc/15/90/53/563159053.db2.gz ULHVVVYPSQOVIK-UHFFFAOYSA-N 0 0 455.434 3.263 1 5 JGBFRN O=C1O[C@@H](COc2ccon2)CN1c1ccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)c(F)c1 ZINC000045315715 563187414 /nfs/dbraw/zinc/18/74/14/563187414.db2.gz OXQPLTGLNXGDKA-QGZVFWFLSA-N 0 0 487.444 3.041 1 5 JGBFRN Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(Cl)ccc1OCCn1c(C)ncc1[N+](=O)[O-] ZINC000045349330 563191596 /nfs/dbraw/zinc/19/15/96/563191596.db2.gz JOHUDUZHOZGJQO-UHFFFAOYSA-N 0 0 478.849 3.102 1 5 JGBFRN O=[N+]([O-])c1ccc(CSc2nc3cc(Cl)c(Cl)cc3n2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000049031776 563197903 /nfs/dbraw/zinc/19/79/03/563197903.db2.gz CJRNZRWIHYAESJ-TVFCKZIOSA-N 0 0 486.333 3.155 1 5 JGBFRN CC[C@](O)(C(=O)OCC1=CC[N@@+]2([O-])CC[C@H](OC(=O)[C@](O)(CC)c3ccccc3)[C@@H]12)c1ccccc1 ZINC000254093845 717169868 /nfs/dbraw/zinc/16/98/68/717169868.db2.gz SPSDRMFMSHXJGD-YQJWOOEGSA-N 0 0 495.572 3.064 1 5 JGBFRN Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)cc1 ZINC000015962750 563012713 /nfs/dbraw/zinc/01/27/13/563012713.db2.gz NEUBBJUUDXCEOX-UHFFFAOYSA-N 0 0 494.573 3.344 3 5 JGBFRN COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3ccc(C)c([N+](=O)[O-])c3)C4)c2n1 ZINC000028817534 563079870 /nfs/dbraw/zinc/07/98/70/563079870.db2.gz GSXQJIMQFOJZLW-QGZVFWFLSA-N 0 0 458.478 3.328 1 5 JGBFRN COc1cc(OC)c2c(=O)c3cc([N+](=O)[O-])c(N4CCN(c5ccccn5)CC4)cc3n(C)c2c1 ZINC000038211379 563133167 /nfs/dbraw/zinc/13/31/67/563133167.db2.gz RWFWNRUKLKCCLS-UHFFFAOYSA-N 0 0 475.505 3.339 1 5 JGBFRN CCN(CC)C(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)[C@H]1c1ncc([N+](=O)[O-])n1C ZINC000040863601 563150613 /nfs/dbraw/zinc/15/06/13/563150613.db2.gz AFHUBFCNMVHQSX-NRFANRHFSA-N 0 0 467.526 3.175 1 5 JGBFRN CC(=O)O[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 ZINC000040915487 563155484 /nfs/dbraw/zinc/15/54/84/563155484.db2.gz NQEBJVFBIDGBIE-BJKOFHAPSA-N 0 0 475.501 3.184 1 5 JGBFRN O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccccc2C(F)(F)F)CC1 ZINC000040949551 563159214 /nfs/dbraw/zinc/15/92/14/563159214.db2.gz DLSHZTPFENINFK-UHFFFAOYSA-N 0 0 464.444 3.413 1 5 JGBFRN CC1(C)N=C(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)NC(=N)N1OCc1cccc2ccccc21 ZINC000045168488 563173835 /nfs/dbraw/zinc/17/38/35/563173835.db2.gz BKJGHMQBAKEBRH-UHFFFAOYSA-N 0 0 491.464 3.240 1 5 JGBFRN COc1cc(-c2nnc(COC[C@@H]3CC(c4ccc([N+](=O)[O-])cc4)=NO3)o2)cc(OC)c1OC ZINC000045301878 563186037 /nfs/dbraw/zinc/18/60/37/563186037.db2.gz QFZCHNVWEMBKFC-INIZCTEOSA-N 0 0 470.438 3.380 1 5 JGBFRN CCn1c2cc(N3CCN(c4ccccn4)CC3)c(N)cc2c(=O)c2c(OC)cc(OC)cc21 ZINC000045506372 563196455 /nfs/dbraw/zinc/19/64/55/563196455.db2.gz YQRMDNKCHUBVOJ-UHFFFAOYSA-N 0 0 459.550 3.496 1 5 JGBFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000049785575 563203828 /nfs/dbraw/zinc/20/38/28/563203828.db2.gz BLGMHJNMFMHBPM-QFIPXVFZSA-N 0 0 466.446 3.475 1 5 JGBFRN CC[C@@](O)(C(=O)OCC1=CC[N@+]2([O-])CC[C@H](OC(=O)[C@](O)(CC)c3ccccc3)[C@@H]12)c1ccccc1 ZINC000254093837 717169918 /nfs/dbraw/zinc/16/99/18/717169918.db2.gz SPSDRMFMSHXJGD-BHBAPUPVSA-N 0 0 495.572 3.064 1 5 JGBFRN C/C(=C\C[C@@]12CCN(C)[C@@H]1[N+](C)(C)c1ccc(O)cc12)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000238771462 717163191 /nfs/dbraw/zinc/16/31/91/717163191.db2.gz YTWGHAVFFCUVLQ-WJBQUDSLSA-O 0 0 464.586 3.021 1 5 JGBFRN COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2C[C@@H](O)C[NH+](C)C)C(=O)NC3=O ZINC000003648669 252327779 /nfs/dbraw/zinc/32/77/79/252327779.db2.gz NYBAPNLYWRMTJL-AWEZNQCLSA-N 0 0 470.529 3.254 1 5 in-vitro JGBFRN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)/c1=N/C(=O)c1cccc(C)c1 ZINC000008591474 521450308 /nfs/dbraw/zinc/45/03/08/521450308.db2.gz YKMROHNVACUVBR-PCNYTLQMSA-N 0 0 486.528 3.054 1 5 JGBFRN O=C(NC1CCCC1)[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCN(c2ccccc2)CC1 ZINC000020108522 527508541 /nfs/dbraw/zinc/50/85/41/527508541.db2.gz ADSUMCQNKPIXLS-QHCPKHFHSA-N 0 0 452.511 3.246 1 5 JGBFRN C[C@](O)(CSc1ccc(NS(C)(=O)=O)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000013554392 562973645 /nfs/dbraw/zinc/97/36/45/562973645.db2.gz PVYVPPQUOZJUFV-KRWDZBQOSA-N 0 0 493.485 3.467 1 5 JGBFRN C/C(=C\c1ncc(-c2cc([N+](=O)[O-])cs2)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O ZINC000027181508 563040742 /nfs/dbraw/zinc/04/07/42/563040742.db2.gz VRAICBAQCGHRTB-YZSYQXPTSA-N 0 0 494.566 3.016 1 5 JGBFRN C/C(=C\c1ncc(-c2ccc([N+](=O)[O-])s2)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O ZINC000027181970 563040743 /nfs/dbraw/zinc/04/07/43/563040743.db2.gz AUTPSEXQJQWINW-AQUDXKBXSA-N 0 0 494.566 3.016 1 5 JGBFRN CCOC(=O)C1=C(COCCn2ccnc2)NC(C)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000027711864 563049825 /nfs/dbraw/zinc/04/98/25/563049825.db2.gz AJMAYWHGRNRLSV-SSRRSSPNSA-N 0 0 470.482 3.299 1 5 JGBFRN O=C(c1ccco1)N(C(=S)OCCN1C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000027859692 563052180 /nfs/dbraw/zinc/05/21/80/563052180.db2.gz HJSOECIXKGLCGH-UHFFFAOYSA-N 0 0 465.443 3.432 1 5 JGBFRN C=C(NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc21)C(=O)OCC ZINC000028102168 563056073 /nfs/dbraw/zinc/05/60/73/563056073.db2.gz SGTOEQGRIUVVPV-QFIPXVFZSA-N 0 0 461.474 3.282 1 5 JGBFRN CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc([N+](=O)[O-])c(N3CCC([NH+]4CCCCC4)CC3)nc21 ZINC000028868091 563083903 /nfs/dbraw/zinc/08/39/03/563083903.db2.gz LJIPWHNZXUXLAH-UHFFFAOYSA-N 0 0 457.531 3.213 1 5 JGBFRN O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@@H](n3cnc4c3ncnc4Cl)OCc3ccccc32)cc1 ZINC000029129044 563096616 /nfs/dbraw/zinc/09/66/16/563096616.db2.gz YBERYZKHNGKANN-KRWDZBQOSA-N 0 0 486.897 3.312 1 5 JGBFRN O=C(c1ccc([N+](=O)[O-])cc1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21 ZINC000029332880 563100534 /nfs/dbraw/zinc/10/05/34/563100534.db2.gz PHTUTOMJUWFHHH-OAQYLSRUSA-N 0 0 492.513 3.253 1 5 JGBFRN COC(=O)[C@@H](C)NC(=O)Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(C)C3=O ZINC000040846593 563149281 /nfs/dbraw/zinc/14/92/81/563149281.db2.gz OZETXMFIGMWBRN-CYBMUJFWSA-N 0 0 482.496 3.333 1 5 JGBFRN C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)c3n2)CC1 ZINC000040873509 563151773 /nfs/dbraw/zinc/15/17/73/563151773.db2.gz LCRYDJIBUIVTFD-UHFFFAOYSA-N 0 0 496.471 3.109 1 5 JGBFRN CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4)c3[N+](=O)[O-])CC2)n1 ZINC000040873673 563151790 /nfs/dbraw/zinc/15/17/90/563151790.db2.gz GWURHCBAFSQBSE-UHFFFAOYSA-N 0 0 487.542 3.422 1 5 JGBFRN CC[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](OC(=O)[C@](O)(CC)c3ccccc3)[C@@H]12)c1ccccc1 ZINC000029322716 717118361 /nfs/dbraw/zinc/11/83/61/717118361.db2.gz SPSDRMFMSHXJGD-RBQWRIFJSA-N 0 0 495.572 3.064 1 5 JGBFRN O=C1C[C@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)NC(=S)NC2=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C1 ZINC000001866529 562923863 /nfs/dbraw/zinc/92/38/63/562923863.db2.gz ZIJLUYIGIUHGDD-IAGOWNOFSA-N 0 0 468.447 3.091 1 5 JGBFRN O=C1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1CCN1C(=O)CS[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000026674852 563033580 /nfs/dbraw/zinc/03/35/80/563033580.db2.gz LGOPTXVXIAQSOD-PMACEKPBSA-N 0 0 474.520 3.351 1 5 JGBFRN CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc([N+](=O)[O-])cc1)n2CCC(N)=O)C1CCCCC1 ZINC000028822745 563081268 /nfs/dbraw/zinc/08/12/68/563081268.db2.gz BADPLEONPHCMDZ-UHFFFAOYSA-N 0 0 492.536 3.477 1 5 JGBFRN O=[N+]([O-])c1cccc(CSc2nc3cc(Cl)c(Cl)cc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 ZINC000032138368 563109602 /nfs/dbraw/zinc/10/96/02/563109602.db2.gz DWLOOMVCAGJHNX-BRSBDYLESA-N 0 0 486.333 3.155 1 5 JGBFRN COc1ccc(-n2nc3c(NC(=O)c4ccccc4)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1 ZINC000034800790 563115381 /nfs/dbraw/zinc/11/53/81/563115381.db2.gz WRQSPUBXUINRNJ-UHFFFAOYSA-N 0 0 456.418 3.203 1 5 JGBFRN C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C[N+](=O)[O-])CC[C@]43O)C2)C[C@@H](O)[C@@H]1O ZINC000036107877 563122426 /nfs/dbraw/zinc/12/24/26/563122426.db2.gz XDRNASYUVVKVMX-PADCASHBSA-N 0 0 481.630 3.279 1 5 JGBFRN O=C([O-])C[C@@H](NC(=O)c1cc(C(=O)Nc2ccc3c(c2)C[NH2+]CC3)cc([N+](=O)[O-])c1)c1ccccc1 ZINC000036269320 563125053 /nfs/dbraw/zinc/12/50/53/563125053.db2.gz JCOVTLVBRHTAIH-HSZRJFAPSA-N 0 0 488.500 3.439 1 5 JGBFRN O=C([O-])c1cccc2c(=O)c3ccccc3n(C[C@@H](O)CN3CC[NH+](C4CCCCC4)CC3)c12 ZINC000049588928 563203034 /nfs/dbraw/zinc/20/30/34/563203034.db2.gz GGEWKBOTQBMEGV-FQEVSTJZSA-N 0 0 463.578 3.164 1 5 JGBFRN NS(=O)(=O)c1cc([N+](=O)[O-])c(N(CCc2ccccc2)CCc2ccccc2)c([N+](=O)[O-])c1 ZINC000058591272 563208124 /nfs/dbraw/zinc/20/81/24/563208124.db2.gz WZWMXUWFIWLHOS-UHFFFAOYSA-N 0 0 470.507 3.442 1 5 JGBFRN CC[C@](O)(C(=O)O[C@H]1CC[N+]2([O-])CC=C(COC(=O)[C@](O)(CC)c3ccccc3)[C@H]12)c1ccccc1 ZINC000029322654 717118351 /nfs/dbraw/zinc/11/83/51/717118351.db2.gz SPSDRMFMSHXJGD-OJINDYBVSA-N 0 0 495.572 3.064 1 5 JGBFRN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1cccc(OC)c1 ZINC000012733467 195099520 /nfs/dbraw/zinc/09/95/20/195099520.db2.gz GKLJMKIUYMHWSW-RMLRFSFXSA-N 0 0 498.495 3.217 1 5 JGBFRN CCOC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc21 ZINC000001547908 562921112 /nfs/dbraw/zinc/92/11/12/562921112.db2.gz MGVGRKCWAMZYNI-ZHRRBRCNSA-N 0 0 463.490 3.157 1 5 JGBFRN O=C1C[C@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)NC(=S)NC2=O)[C@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000001866523 562923925 /nfs/dbraw/zinc/92/39/25/562923925.db2.gz ORAYFHLNUXYVFL-CALCHBBNSA-N 0 0 468.447 3.091 1 5 JGBFRN Cc1c(NC(=O)[C@@H](NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)c(=O)n(-c2ccccc2)n1C ZINC000002643816 562925737 /nfs/dbraw/zinc/92/57/37/562925737.db2.gz DFHPDPCZBHWHKS-IBGZPJMESA-N 0 0 485.928 3.439 3 5 JGBFRN O=[N+]([O-])c1ccc(N2CCN(CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2)cc1 ZINC000013823494 562998025 /nfs/dbraw/zinc/99/80/25/562998025.db2.gz MPUZMWHQBSJEPZ-UHFFFAOYSA-N 0 0 452.536 3.469 1 5 JGBFRN CC(C)Nc1ccc([C@@H](CC(N)=O)NC(=O)Cc2ccc(Br)cc2)cc1[N+](=O)[O-] ZINC000013878944 563004213 /nfs/dbraw/zinc/00/42/13/563004213.db2.gz JHGXOSBRFKPAIX-QGZVFWFLSA-N 0 0 463.332 3.453 3 5 JGBFRN O=[N+]([O-])c1ccc(Nc2nc(N3CCc4cccnc4C3)nc(N3CCc4cccnc4C3)n2)cc1 ZINC000028339122 563060235 /nfs/dbraw/zinc/06/02/35/563060235.db2.gz ONKVJJVHXRFWGA-UHFFFAOYSA-N 0 0 481.520 3.439 1 5 JGBFRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccc(-c2cnc3ccc(Br)cn23)n1 ZINC000028640936 563072305 /nfs/dbraw/zinc/07/23/05/563072305.db2.gz CMLMXOJSDNPNLS-UHFFFAOYSA-N 0 0 462.285 3.414 1 5 JGBFRN CS(=O)(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(CC5CC5)no4)CC3)c2[N+](=O)[O-])cc1 ZINC000040379555 563137206 /nfs/dbraw/zinc/13/72/06/563137206.db2.gz FKWBGWZLMJQVTH-UHFFFAOYSA-N 0 0 499.553 3.251 1 5 JGBFRN O=C(c1ccc(Br)s1)N1CCN(c2nnc(-c3ccc([N+](=O)[O-])o3)s2)CC1 ZINC000040864671 563150841 /nfs/dbraw/zinc/15/08/41/563150841.db2.gz PLOOCGYZJIUUBB-UHFFFAOYSA-N 0 0 470.330 3.493 1 5 JGBFRN 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O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)c(Cl)n2)CC1 ZINC000034444581 563113685 /nfs/dbraw/zinc/11/36/85/563113685.db2.gz YAYKUINUDPHATJ-UHFFFAOYSA-N 0 0 499.877 3.461 1 5 JGBFRN CCOc1cc(OC)cc2c1c(=O)c1cc(N)c(N3CCN(c4ccccn4)CC3)cc1n2C ZINC000040423015 563142159 /nfs/dbraw/zinc/14/21/59/563142159.db2.gz PFYZVDVVMSTKSQ-UHFFFAOYSA-N 0 0 459.550 3.403 1 5 JGBFRN C=Cc1cc(OC)c2c3cc(OC)c4c(O)ccc([C@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)c4c3oc(=O)c2c1 ZINC000042879101 563163276 /nfs/dbraw/zinc/16/32/76/563163276.db2.gz MSXWAMODDZJPTG-QGZLGSDISA-N 0 0 494.496 3.008 1 5 in-vitro JGBFRN O=C(Nn1c(=O)c2n[nH]c(-c3cccs3)c2nc1-c1cccc([N+](=O)[O-])c1)c1cccnc1 ZINC000049033038 563198128 /nfs/dbraw/zinc/19/81/28/563198128.db2.gz YLFXXYZJJJGSQC-UHFFFAOYSA-N 0 0 459.447 3.202 1 5 JGBFRN CC[C@@](O)(C(=O)OCC1=CC[N@@+]2([O-])CC[C@H](OC(=O)[C@](O)(CC)c3ccccc3)[C@@H]12)c1ccccc1 ZINC000254093839 717169937 /nfs/dbraw/zinc/16/99/37/717169937.db2.gz SPSDRMFMSHXJGD-BTEQVPEFSA-N 0 0 495.572 3.064 1 5 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CCOC(=O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000026647317 563031854 /nfs/dbraw/zinc/03/18/54/563031854.db2.gz XEFCJKQFTQLWHX-INIZCTEOSA-N 0 0 460.295 3.407 1 5 JGBFRN O=[N+]([O-])c1ccc(S(=O)(=O)n2c(CCc3ccccn3)nc3ccccc32)c([N+](=O)[O-])c1 ZINC000026650042 563032036 /nfs/dbraw/zinc/03/20/36/563032036.db2.gz UPXAUIJOYSWNPM-UHFFFAOYSA-N 0 0 453.436 3.270 1 5 JGBFRN O=C1CS[C@H](c2cccc([N+](=O)[O-])c2)N1CCN1C(=O)CS[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000026674849 563033549 /nfs/dbraw/zinc/03/35/49/563033549.db2.gz LGOPTXVXIAQSOD-WOJBJXKFSA-N 0 0 474.520 3.351 1 5 JGBFRN CCOC(=O)[C@@H]1n2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)CS1(=O)=O)C(=O)NC4=O ZINC000028762444 563078280 /nfs/dbraw/zinc/07/82/80/563078280.db2.gz UYHCMCQUZNDMRW-XMMPIXPASA-N 0 0 487.493 3.234 1 5 JGBFRN O=[N+]([O-])c1ccccc1S(=O)(=O)N1C[C@H](n2cnc3c2ncnc3Cl)OCc2ccccc21 ZINC000029128213 563096133 /nfs/dbraw/zinc/09/61/33/563096133.db2.gz AMYAQFJWBNTCIJ-QGZVFWFLSA-N 0 0 486.897 3.312 1 5 JGBFRN C[C@@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc21)C(=O)N1CCCC1 ZINC000029232947 563099135 /nfs/dbraw/zinc/09/91/35/563099135.db2.gz KPCYEEKJNZWMNU-KOSHJBKYSA-N 0 0 488.544 3.216 1 5 JGBFRN CCOC(=O)C1=C(C)NC(C(OCC)OCC)=C(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000034734009 563114863 /nfs/dbraw/zinc/11/48/63/563114863.db2.gz SGXNWGTXAZZVRP-SFHVURJKSA-N 0 0 462.499 3.335 1 5 JGBFRN O=C([O-])c1cccc2c(=O)c3ccccc3n(C[C@@H](O)CN3CCC([NH+]4CCCCC4)CC3)c12 ZINC000042967290 563163850 /nfs/dbraw/zinc/16/38/50/563163850.db2.gz YFDHDKZCIFTZOV-FQEVSTJZSA-N 0 0 463.578 3.164 1 5 JGBFRN CCn1cc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 ZINC000043013907 563164358 /nfs/dbraw/zinc/16/43/58/563164358.db2.gz ZJOYILLQBHYBAT-UHFFFAOYSA-N 0 0 450.474 3.364 1 5 JGBFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000049785576 563203794 /nfs/dbraw/zinc/20/37/94/563203794.db2.gz BLGMHJNMFMHBPM-JOCHJYFZSA-N 0 0 466.446 3.475 1 5 JGBFRN CC[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](OC(=O)[C@@](O)(CC)c3ccccc3)[C@@H]12)c1ccccc1 ZINC000029322707 717118394 /nfs/dbraw/zinc/11/83/94/717118394.db2.gz SPSDRMFMSHXJGD-PDVSBPTASA-N 0 0 495.572 3.064 1 5 JGBFRN COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C[C@H](O)C[NH+](C)C)c4c1n2C)C(=O)NC3=O ZINC000014944043 252327766 /nfs/dbraw/zinc/32/77/66/252327766.db2.gz XIKQYZCJVULUHD-CQSZACIVSA-N 0 0 470.529 3.254 1 5 JGBFRN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1ccccc1OC ZINC000008591456 521448821 /nfs/dbraw/zinc/44/88/21/521448821.db2.gz DXKUQWIDSXPJGS-RMLRFSFXSA-N 0 0 498.495 3.217 1 5 JGBFRN Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1N ZINC000013646494 562980696 /nfs/dbraw/zinc/98/06/96/562980696.db2.gz VIAXTYRQASMVQR-FQEVSTJZSA-N 0 0 453.886 3.392 1 5 JGBFRN CCOC(=O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000026647312 563031850 /nfs/dbraw/zinc/03/18/50/563031850.db2.gz XEFCJKQFTQLWHX-MRXNPFEDSA-N 0 0 460.295 3.407 1 5 JGBFRN C/C(=C\c1ncc(-c2csc([N+](=O)[O-])c2)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O ZINC000027190888 563040983 /nfs/dbraw/zinc/04/09/83/563040983.db2.gz MWTCQTAXEMIKDN-YZSYQXPTSA-N 0 0 494.566 3.016 1 5 JGBFRN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2cccc([N+](=O)[O-])c2cc1[C@@H]3OCC(F)(F)F ZINC000027198904 563041258 /nfs/dbraw/zinc/04/12/58/563041258.db2.gz DSXRMFXNSZFLIS-FPOVZHCZSA-N 0 0 491.378 3.065 1 5 JGBFRN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2cccc([N+](=O)[O-])c2cc1[C@H]3OCC(F)(F)F ZINC000027198898 563041324 /nfs/dbraw/zinc/04/13/24/563041324.db2.gz DSXRMFXNSZFLIS-CTNGQTDRSA-N 0 0 491.378 3.065 1 5 JGBFRN O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@H](n3cnc4ncnc(Cl)c43)OCc3ccccc32)cc1 ZINC000029128210 563096122 /nfs/dbraw/zinc/09/61/22/563096122.db2.gz NRCYQDNCRLHPGJ-QGZVFWFLSA-N 0 0 486.897 3.312 1 5 JGBFRN O=[N+]([O-])c1ccccc1S(=O)(=O)N1C[C@@H](n2cnc3c2ncnc3Cl)OCc2ccccc21 ZINC000029128212 563096127 /nfs/dbraw/zinc/09/61/27/563096127.db2.gz AMYAQFJWBNTCIJ-KRWDZBQOSA-N 0 0 486.897 3.312 1 5 JGBFRN O=C(c1ccc([N+](=O)[O-])cc1)N1CCc2cc(S(=O)(=O)N3C[C@@H](c4ccccc4)NC3=O)ccc21 ZINC000029332885 563100672 /nfs/dbraw/zinc/10/06/72/563100672.db2.gz PHTUTOMJUWFHHH-NRFANRHFSA-N 0 0 492.513 3.253 1 5 JGBFRN CCCCC/C=C/[C@@H](O)[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCC ZINC000029413036 563103366 /nfs/dbraw/zinc/10/33/66/563103366.db2.gz XVUOEYGVFVFEDQ-FGXJKGHSSA-O 0 0 451.565 3.389 1 5 in-vitro JGBFRN O=C1C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N(Cc2ccccc2)S(=O)(=O)N1Cc1ccccc1 ZINC000039183402 563136330 /nfs/dbraw/zinc/13/63/30/563136330.db2.gz JDPWTWPGOXRLEZ-UHFFFAOYSA-N 0 0 477.498 3.294 1 5 JGBFRN CCCc1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4)c3[N+](=O)[O-])CC2)n1 ZINC000040845914 563149181 /nfs/dbraw/zinc/14/91/81/563149181.db2.gz HROYOPFZZRTECV-UHFFFAOYSA-N 0 0 487.542 3.251 1 5 JGBFRN O=C1O[C@@H](CNc2ccon2)CN1c1ccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)c(F)c1 ZINC000045256929 563182809 /nfs/dbraw/zinc/18/28/09/563182809.db2.gz ISGGXISVIQRKKY-KRWDZBQOSA-N 0 0 486.460 3.074 1 5 JGBFRN COc1cc(-c2nnc(COC[C@H]3CC(c4ccc([N+](=O)[O-])cc4)=NO3)o2)cc(OC)c1OC ZINC000045301880 563185969 /nfs/dbraw/zinc/18/59/69/563185969.db2.gz QFZCHNVWEMBKFC-MRXNPFEDSA-N 0 0 470.438 3.380 1 5 JGBFRN O=C1C[C@@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)NC(=S)NC2=O)[C@H](c2ccc([N+](=O)[O-])cc2)C1 ZINC000006041924 562936758 /nfs/dbraw/zinc/93/67/58/562936758.db2.gz ZIJLUYIGIUHGDD-IRXDYDNUSA-N 0 0 468.447 3.091 1 5 JGBFRN CCOC(=O)C1C(C)=NC(=S)N(S(=O)(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000026578185 563030989 /nfs/dbraw/zinc/03/09/89/563030989.db2.gz YKNGHCPXBSRJAV-SFHVURJKSA-N 0 0 461.521 3.052 1 5 JGBFRN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC[C@@H]1O[C@@H]1COc1ccc([N+](=O)[O-])cc1 ZINC000026718746 563033765 /nfs/dbraw/zinc/03/37/65/563033765.db2.gz UNBXKYWIOPBMGI-HKBOAZHASA-N 0 0 458.467 3.235 1 5 JGBFRN O=C1c2ccccc2N(Cc2ccc([N+](=O)[O-])cc2)S(=O)(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000026980929 563038646 /nfs/dbraw/zinc/03/86/46/563038646.db2.gz PKFJJBASNOKRCI-UHFFFAOYSA-N 0 0 468.447 3.410 1 5 JGBFRN O=C1NC(=O)C(CSCc2ccc([N+](=O)[O-])cc2)(CSCc2ccc([N+](=O)[O-])cc2)N1 ZINC000027181267 563040761 /nfs/dbraw/zinc/04/07/61/563040761.db2.gz FGSYJGZLKDLUQA-UHFFFAOYSA-N 0 0 462.509 3.248 1 5 JGBFRN CCOC(=O)C1=C(COCCn2ccnc2)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000027711869 563049807 /nfs/dbraw/zinc/04/98/07/563049807.db2.gz AJMAYWHGRNRLSV-VLMSHNLISA-N 0 0 470.482 3.299 1 5 JGBFRN CCOC(=O)C1=C(Cn2ccnc2)NC(Cn2ccnc2)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000027728331 563050595 /nfs/dbraw/zinc/05/05/95/563050595.db2.gz HJBQCZLOGQJAIU-YVURAWIMSA-N 0 0 492.492 3.160 1 5 JGBFRN CCOc1cc(OCC)n2s/c(=N\C(=O)c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)nc2n1 ZINC000028565201 563069396 /nfs/dbraw/zinc/06/93/96/563069396.db2.gz SLGHGRUHUAYTME-XDOYNYLZSA-N 0 0 455.452 3.498 1 5 JGBFRN O=C(Nc1nc(CC2N=NC(=S)N2NC(=O)c2cccc([N+](=O)[O-])c2)cs1)c1ccccc1 ZINC000028815444 563079364 /nfs/dbraw/zinc/07/93/64/563079364.db2.gz PSWQKOXHXYUZJI-UHFFFAOYSA-N 0 0 481.519 3.159 1 5 JGBFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN([C@H](C)c4ccc([N+](=O)[O-])s4)CC3)c(F)c2)C(=O)O1 ZINC000028861892 563083168 /nfs/dbraw/zinc/08/31/68/563083168.db2.gz YULYRDMQEMPRSX-PBHICJAKSA-N 0 0 491.545 3.140 1 5 JGBFRN CCN(CC)C(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]1c1ncc([N+](=O)[O-])n1C ZINC000040391911 563137923 /nfs/dbraw/zinc/13/79/23/563137923.db2.gz JEKIBQKQMJKGQD-JOCHJYFZSA-N 0 0 481.553 3.217 1 5 JGBFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000040422174 563141792 /nfs/dbraw/zinc/14/17/92/563141792.db2.gz SWAFAHTWHTUDKB-BJKOFHAPSA-N 0 0 484.597 3.209 1 5 JGBFRN O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1 ZINC000040429290 563143268 /nfs/dbraw/zinc/14/32/68/563143268.db2.gz GWZIFPKRIRJTOK-UHFFFAOYSA-N 0 0 464.444 3.413 1 5 JGBFRN Cc1noc(C)c1COC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCc1ccccc1 ZINC000040918005 563156014 /nfs/dbraw/zinc/15/60/14/563156014.db2.gz ZQOCYIZCPFTFBV-FQEVSTJZSA-O 0 0 457.484 3.233 1 5 JGBFRN O=C([O-])c1cccc2c(=O)c3ccccc3n(C[C@H](O)CN3CCC([NH+]4CCCCC4)CC3)c12 ZINC000042967288 563163806 /nfs/dbraw/zinc/16/38/06/563163806.db2.gz YFDHDKZCIFTZOV-HXUWFJFHSA-N 0 0 463.578 3.164 1 5 JGBFRN COc1cc(-c2nnc(COC[C@@H]3CC(c4cccc([N+](=O)[O-])c4)=NO3)o2)cc(OC)c1OC ZINC000045288646 563184471 /nfs/dbraw/zinc/18/44/71/563184471.db2.gz CZTNKRKJIHJMTG-INIZCTEOSA-N 0 0 470.438 3.380 1 5 JGBFRN O=C(Nn1c(=O)c2n[nH]c(-c3ccc(F)cc3)c2nc1-c1cccc([N+](=O)[O-])c1)c1cccnc1 ZINC000049033574 563198231 /nfs/dbraw/zinc/19/82/31/563198231.db2.gz CPRMBGJYBSLDCA-UHFFFAOYSA-N 0 0 471.408 3.280 1 5 JGBFRN COc1cc2oc3c(c(OC)cc(OC)c3S(=O)(=O)N3CCCCC3)c(=O)c2cc1OC ZINC000049784733 563203703 /nfs/dbraw/zinc/20/37/03/563203703.db2.gz VDPDBOXWUANYIP-UHFFFAOYSA-N 0 0 463.508 3.155 1 5 JGBFRN COc1ccccc1CNC(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1 ZINC000020663235 195196779 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