smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[n-]c(=O)c1Cc1ccc(Cl)cc1 ZINC000018191177 557246318 /nfs/dbraw/zinc/24/63/18/557246318.db2.gz IFYIYWRBYIWAMI-UHFFFAOYSA-N -1 1 444.900 3.962 50 5 IHBAMM CCn1cc([N+](=O)[O-])c(C(=O)[N-]c2c(F)cc(Br)cc2Br)n1 ZINC000001002195 568650745 /nfs/dbraw/zinc/65/07/45/568650745.db2.gz ANTLLOFJTWUGRR-UHFFFAOYSA-N -1 1 436.035 3.728 50 5 IHBAMM COc1cccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)c1OCc1ccc(Cl)cc1 ZINC000015009313 557242540 /nfs/dbraw/zinc/24/25/40/557242540.db2.gz GAWOOLVLADRLLB-JXMROGBWSA-N -1 1 429.816 3.795 50 5 IHBAMM CS(=O)(=O)c1ccc(-c2nnc([N-]C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)o2)cc1 ZINC000009707666 569561624 /nfs/dbraw/zinc/56/16/24/569561624.db2.gz CEAHEDXVSVYFNW-UHFFFAOYSA-N -1 1 444.450 3.515 50 5 IHBAMM Cc1cc(C)n(CCCNc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[N+](=O)[O-])n1 ZINC000009590967 569550105 /nfs/dbraw/zinc/55/01/05/569550105.db2.gz VPNQZRKIJGIQKS-UHFFFAOYSA-N -1 1 429.502 3.711 50 5 IHBAMM CC(=O)N1CCSc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c([N+](=O)[O-])c3)cc21 ZINC000032943685 519605173 /nfs/dbraw/zinc/60/51/73/519605173.db2.gz PIQKWCIJOBCDPA-UHFFFAOYSA-N -1 1 427.891 3.508 50 5 IHBAMM COc1cc([N-]S(=O)(=O)c2ccc(/C=C/c3onc(C)c3[N+](=O)[O-])cc2)cc(OC)c1 ZINC000021112449 522753981 /nfs/dbraw/zinc/75/39/81/522753981.db2.gz MYACYQDYBQWPOG-RMKNXTFCSA-N -1 1 445.453 3.880 50 5 IHBAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000013304251 569312773 /nfs/dbraw/zinc/31/27/73/569312773.db2.gz AYWXPDGMBGGQTP-UHFFFAOYSA-N -1 1 427.438 3.657 50 5 IHBAMM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(I)cc1Cl ZINC000032631634 556411700 /nfs/dbraw/zinc/41/17/00/556411700.db2.gz MHRMFJZMXXHVAM-UHFFFAOYSA-N -1 1 438.630 3.654 50 5 IHBAMM COc1cc(C(=O)[N-]c2nnc(Cc3ccc(Cl)cc3)s2)c([N+](=O)[O-])cc1OC ZINC000001133652 568661763 /nfs/dbraw/zinc/66/17/63/568661763.db2.gz LGSQXJJCXNNEGG-UHFFFAOYSA-N -1 1 434.861 3.960 50 5 IHBAMM COC(=O)c1sccc1[N-]C(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] ZINC000012649111 522448760 /nfs/dbraw/zinc/44/87/60/522448760.db2.gz PBLSKADPPSTQKM-UHFFFAOYSA-N -1 1 430.486 3.817 50 5 IHBAMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1Sc1nnc2ccccn21 ZINC000033747194 556629883 /nfs/dbraw/zinc/62/98/83/556629883.db2.gz FLMDHJDHVVQSNO-UHFFFAOYSA-N -1 1 427.467 3.590 50 5 IHBAMM COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001060802 568655217 /nfs/dbraw/zinc/65/52/17/568655217.db2.gz SBUHECVRXHJDKJ-UHFFFAOYSA-N -1 1 441.465 3.965 50 5 IHBAMM O=C1C(=C([O-])c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1 ZINC000100292385 557398392 /nfs/dbraw/zinc/39/83/92/557398392.db2.gz WJYBUIXOYYFGRY-UHFFFAOYSA-N -1 1 429.388 3.594 50 5 IHBAMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1Nc1ccc2c(c1)OCCO2 ZINC000089845708 569165711 /nfs/dbraw/zinc/16/57/11/569165711.db2.gz MBWBZCZAHHPKFE-UHFFFAOYSA-N -1 1 427.438 3.910 50 5 IHBAMM Cc1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccccc1 ZINC000040106662 569488388 /nfs/dbraw/zinc/48/83/88/569488388.db2.gz IOKOTWFGCZWNJM-UHFFFAOYSA-N -1 1 425.466 3.885 50 5 IHBAMM COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1C(=O)N1CCCCCC1 ZINC000009356544 569525499 /nfs/dbraw/zinc/52/54/99/569525499.db2.gz QMJOQUZWQJYZHU-UHFFFAOYSA-N -1 1 447.513 3.729 50 5 IHBAMM CN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=S)N(C3CC3)C2=O)[C@@H]1c1ccccc1 ZINC000008814557 132294654 /nfs/dbraw/zinc/29/46/54/132294654.db2.gz UONGBQDGZLDGOL-AVRDEDQJSA-N -1 1 436.493 3.561 50 5 IHBAMM COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1OCc1c(F)cccc1Cl ZINC000009234890 569514007 /nfs/dbraw/zinc/51/40/07/569514007.db2.gz UCCWGEBVHZOMIN-SOFGYWHQSA-N -1 1 447.806 3.934 50 5 IHBAMM CC(=O)c1cccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccccc3[N+](=O)[O-])c2)c1 ZINC000012380260 518446676 /nfs/dbraw/zinc/44/66/76/518446676.db2.gz OWMLQKQPUQZXCS-UHFFFAOYSA-N -1 1 439.449 3.851 50 5 IHBAMM CCOC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3ccc(OC)c([N+](=O)[O-])c3)cc21 ZINC000008833773 569291041 /nfs/dbraw/zinc/29/10/41/569291041.db2.gz HGUKWLZHZNKSOX-UHFFFAOYSA-N -1 1 434.426 3.636 50 5 IHBAMM COc1cccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)c1 ZINC000020072966 569333715 /nfs/dbraw/zinc/33/37/15/569333715.db2.gz BTWSYIOLTIXXEQ-UHFFFAOYSA-N -1 1 427.438 3.657 50 5 IHBAMM COC(=O)C[C@@H](c1c(=O)[nH][n-]c1Cc1cc(F)c(F)cc1F)c1cccc([N+](=O)[O-])c1 ZINC000096231668 569387617 /nfs/dbraw/zinc/38/76/17/569387617.db2.gz BZNVFHXEUUOWFB-CYBMUJFWSA-N -1 1 435.358 3.727 50 5 IHBAMM Cc1c(C(=O)Nc2c(N)nc(SCc3cccc(Cl)c3)[n-]c2=O)cccc1[N+](=O)[O-] ZINC000010243456 569299439 /nfs/dbraw/zinc/29/94/39/569299439.db2.gz YWCXEPYQEMLKQR-UHFFFAOYSA-N -1 1 445.888 3.767 50 5 IHBAMM O=C([N-]c1ncn(Cc2ccc(Br)cc2)n1)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000058218028 569450593 /nfs/dbraw/zinc/45/05/93/569450593.db2.gz GTFUQOHHKTWDEY-UHFFFAOYSA-N -1 1 436.653 3.903 50 5 IHBAMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Nc2ncccc2[N+](=O)[O-])cc1 ZINC000009127383 569505159 /nfs/dbraw/zinc/50/51/59/569505159.db2.gz HFISWYVNYXTWCM-UHFFFAOYSA-N -1 1 429.414 3.751 50 5 IHBAMM CC(C)c1cc(=O)[n-]c(-n2nc(-c3cccs3)cc2NC(=O)c2ccc([N+](=O)[O-])o2)n1 ZINC000011855676 556662075 /nfs/dbraw/zinc/66/20/75/556662075.db2.gz QAOBLLJKQZYZRH-UHFFFAOYSA-N -1 1 440.441 3.561 50 5 IHBAMM COc1ccccc1[N-]c1nc(Nc2ccccc2OC)c([N+](=O)[O-])c(N)c1[N+](=O)[O-] ZINC000016663576 568931556 /nfs/dbraw/zinc/93/15/56/568931556.db2.gz SFNBDZMXWRMGPC-UHFFFAOYSA-N -1 1 426.389 3.985 50 5 IHBAMM COc1ccc(C)cc1Nc1nc([O-])c(CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])s1 ZINC000009540285 569297197 /nfs/dbraw/zinc/29/71/97/569297197.db2.gz JSVPDYKJMOUNDL-QGZVFWFLSA-N -1 1 428.470 3.659 50 5 IHBAMM CC(=O)c1ccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000012380160 518386962 /nfs/dbraw/zinc/38/69/62/518386962.db2.gz PIMZVSRHGMIQBU-UHFFFAOYSA-N -1 1 439.449 3.851 50 5 IHBAMM O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)[N-]C1(c2ccc(Br)cc2)CC1 ZINC000048279199 557057156 /nfs/dbraw/zinc/05/71/56/557057156.db2.gz JCOAJCWMHRWQQS-UHFFFAOYSA-N -1 1 431.695 3.978 50 5 IHBAMM O=[N+]([O-])c1cc([N+](=O)[O-])c(ON(c2ccccc2)c2cc(O)ccc2[O-])c([N+](=O)[O-])c1 ZINC000104259889 557453732 /nfs/dbraw/zinc/45/37/32/557453732.db2.gz KBOKDXUROZAOOS-UHFFFAOYSA-N -1 1 428.313 3.955 50 5 IHBAMM O=c1c2ccccc2sc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc21 ZINC000008994320 556239265 /nfs/dbraw/zinc/23/92/65/556239265.db2.gz DNGWYYJTKICXEJ-UHFFFAOYSA-N -1 1 425.487 3.987 50 5 IHBAMM COc1cc(F)c([N-]S(=O)(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)cc1OC ZINC000240471677 569146720 /nfs/dbraw/zinc/14/67/20/569146720.db2.gz GDTMXVMHPXPJAU-UHFFFAOYSA-N -1 1 425.221 3.859 50 5 IHBAMM COc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002830713 569423133 /nfs/dbraw/zinc/42/31/33/569423133.db2.gz BVHVPPHPQVARGN-UHFFFAOYSA-N -1 1 427.438 3.657 50 5 IHBAMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]Cc2ccc(COCC(F)(F)F)cc2)sc1Cl ZINC000040152945 569493586 /nfs/dbraw/zinc/49/35/86/569493586.db2.gz ZUNHSDUKNVEQDF-UHFFFAOYSA-N -1 1 444.840 3.867 50 5 IHBAMM CN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=S)N(C3CC3)C2=O)[C@@H]1c1ccccc1 ZINC000008814556 132294714 /nfs/dbraw/zinc/29/47/14/132294714.db2.gz UONGBQDGZLDGOL-PGRDOPGGSA-N -1 1 436.493 3.561 50 5 IHBAMM CCCN1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(C)cc2C)CC1 ZINC000012526107 519860185 /nfs/dbraw/zinc/86/01/85/519860185.db2.gz JSGZNXZLIXJSDC-UHFFFAOYSA-N -1 1 432.546 3.544 50 5 IHBAMM Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)cc1 ZINC000012508147 525247290 /nfs/dbraw/zinc/24/72/90/525247290.db2.gz PDMAIMUFCVBEJJ-UHFFFAOYSA-N -1 1 427.438 3.662 50 5 IHBAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(F)c(-c3nnc4n3CCCCC4)c2)cc1[N+](=O)[O-] ZINC000012794560 525606812 /nfs/dbraw/zinc/60/68/12/525606812.db2.gz GSGPJMCYYKNZRQ-UHFFFAOYSA-N -1 1 445.476 3.828 50 5 IHBAMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cccc(-c2ccc(N3CCCC3)nn2)c1 ZINC000009714627 562975778 /nfs/dbraw/zinc/97/57/78/562975778.db2.gz PZGXRJQVWZPPGW-UHFFFAOYSA-N -1 1 439.497 3.761 50 5 IHBAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1 ZINC000013303403 562985643 /nfs/dbraw/zinc/98/56/43/562985643.db2.gz AHJOGLAIFOMCPJ-UHFFFAOYSA-N -1 1 427.438 3.657 50 5 IHBAMM COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000001057459 568654667 /nfs/dbraw/zinc/65/46/67/568654667.db2.gz PVJATPJZUMDWET-UHFFFAOYSA-N -1 1 441.465 3.965 50 5 IHBAMM Cc1ccc([N-]S(=O)(=O)c2ccc(Oc3ccc(C)[n+]([O-])c3)c([N+](=O)[O-])c2)c(C)c1 ZINC000170597194 569142072 /nfs/dbraw/zinc/14/20/72/569142072.db2.gz UTYSMDFLKFTIEQ-UHFFFAOYSA-N -1 1 429.454 3.747 50 5 IHBAMM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1ccc(F)cc1 ZINC000009234939 569294722 /nfs/dbraw/zinc/29/47/22/569294722.db2.gz NKJIQFCFQDDNGV-UXBLZVDNSA-N -1 1 427.388 3.671 50 5 IHBAMM O=c1[n-]n(C2CCSCC2)c2c1[C@@H](c1cc([N+](=O)[O-])ccc1Cl)SCC(=O)N2 ZINC000096117873 569384320 /nfs/dbraw/zinc/38/43/20/569384320.db2.gz IMXPOVYXPKIUQC-OAHLLOKOSA-N -1 1 440.934 3.993 50 5 IHBAMM COC(=O)c1c(C)c(Cc2ccc3c(c2)OCO3)sc1[N-]C(=O)c1ccc([N+](=O)[O-])o1 ZINC000009390666 569528687 /nfs/dbraw/zinc/52/86/87/569528687.db2.gz KTTLVYKZCSQJNZ-UHFFFAOYSA-N -1 1 444.421 3.916 50 5 IHBAMM O=C(c1ccco1)N1CCCc2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000009569250 132231962 /nfs/dbraw/zinc/23/19/62/132231962.db2.gz HKNJVWZVVMDXND-UHFFFAOYSA-N -1 1 427.438 3.582 50 5 IHBAMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1N1CCN(c2ccccc2)CC1 ZINC000008686662 562962805 /nfs/dbraw/zinc/96/28/05/562962805.db2.gz QYDCJXMNEWJMRO-UHFFFAOYSA-N -1 1 438.509 3.722 50 5 IHBAMM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1ccccc1F ZINC000015009310 557189490 /nfs/dbraw/zinc/18/94/90/557189490.db2.gz XJASSMYUYBQZJG-CSKARUKUSA-N -1 1 427.388 3.671 50 5 IHBAMM Cc1cc(C)c(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[n-]2)c([N+](=O)[O-])c1 ZINC000016447822 568903317 /nfs/dbraw/zinc/90/33/17/568903317.db2.gz SCBYLQUUULTCNJ-UHFFFAOYSA-N -1 1 438.509 3.925 50 5 IHBAMM COc1cc(C(=O)[N-]c2nnc(CCCc3ccccc3)s2)c([N+](=O)[O-])cc1OC ZINC000009426477 569296114 /nfs/dbraw/zinc/29/61/14/569296114.db2.gz OIBXOGHXYYXFFK-UHFFFAOYSA-N -1 1 428.470 3.891 50 5 IHBAMM COc1ccc(Cc2nnc([N-]C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3C)s2)cc1 ZINC000009805611 569297972 /nfs/dbraw/zinc/29/79/72/569297972.db2.gz CCKIOJODJNTUDQ-UHFFFAOYSA-N -1 1 429.414 3.515 50 5 IHBAMM Cc1c(Cl)cc(S(=O)(=O)[N-]c2cccc(-c3nnc4n3CCC4)c2)cc1[N+](=O)[O-] ZINC000022959770 556546554 /nfs/dbraw/zinc/54/65/54/556546554.db2.gz YYLDSNQYYGFWIJ-UHFFFAOYSA-N -1 1 433.877 3.562 50 5 IHBAMM COc1cc(C(=O)[N-]c2nnc(CCCOc3ccccc3)s2)c([N+](=O)[O-])cc1OC ZINC000009426472 569296091 /nfs/dbraw/zinc/29/60/91/569296091.db2.gz BLKNVYYQFNIPSK-UHFFFAOYSA-N -1 1 444.469 3.727 50 5 IHBAMM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1ccccc1Cl ZINC000013482095 557231666 /nfs/dbraw/zinc/23/16/66/557231666.db2.gz HKPFOOOCYPSNBT-CLFYSBASSA-N -1 1 429.816 3.795 50 5 IHBAMM COc1cccc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)c1 ZINC000137514173 568848446 /nfs/dbraw/zinc/84/84/46/568848446.db2.gz MOSFIMPGJSYNDM-BHDDXSALSA-N -1 1 445.431 3.655 50 5 IHBAMM O=c1cc(-c2cccc(I)c2)nc(-c2cccc([N+](=O)[O-])c2[O-])o1 ZINC000033838117 556639113 /nfs/dbraw/zinc/63/91/13/556639113.db2.gz QCPYGKMTPJADCC-UHFFFAOYSA-N -1 1 436.161 3.587 50 5 IHBAMM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1ccc(Cl)cc1 ZINC000013482099 557231644 /nfs/dbraw/zinc/23/16/44/557231644.db2.gz CCTIYJANASKVHL-UITAMQMPSA-N -1 1 429.816 3.795 50 5 IHBAMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1NC[C@H]1COc2ccccc2O1 ZINC000034720526 568735620 /nfs/dbraw/zinc/73/56/20/568735620.db2.gz DGLWRCXVNBWXAT-INIZCTEOSA-N -1 1 441.465 3.648 50 5 IHBAMM O=C(Nc1ccccc1[N+](=O)[O-])c1nc[n-]c1C(=O)Nc1ccc(Br)cc1 ZINC000016286342 568875381 /nfs/dbraw/zinc/87/53/81/568875381.db2.gz JOIHXYFEIDXDKG-UHFFFAOYSA-N -1 1 430.218 3.585 50 5 IHBAMM O=c1[n-]n(C2CCSCC2)c2c1[C@H](c1cc([N+](=O)[O-])ccc1Cl)SCC(=O)N2 ZINC000096117874 569384305 /nfs/dbraw/zinc/38/43/05/569384305.db2.gz IMXPOVYXPKIUQC-HNNXBMFYSA-N -1 1 440.934 3.993 50 5 IHBAMM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1cc([N+](=O)[O-])c(F)cc1F ZINC000025043305 557849533 /nfs/dbraw/zinc/84/95/33/557849533.db2.gz GTUBFDXQIDKQEM-UHFFFAOYSA-N -1 1 437.218 3.835 50 5 IHBAMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(-n3nncc3C(F)(F)F)cc2)ccc1Cl ZINC000058180338 569449624 /nfs/dbraw/zinc/44/96/24/569449624.db2.gz HUJDFJHEZCOBGZ-UHFFFAOYSA-N -1 1 447.782 3.649 50 5 IHBAMM COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1C(=O)N1CCCCCC1 ZINC000009356170 569525470 /nfs/dbraw/zinc/52/54/70/569525470.db2.gz OTJRQXVIQQUGNB-UHFFFAOYSA-N -1 1 447.513 3.729 50 5 IHBAMM O=C1CCCN1c1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000003878189 569456799 /nfs/dbraw/zinc/45/67/99/569456799.db2.gz BNKNYFLUYLEVBM-UHFFFAOYSA-N -1 1 429.376 3.541 50 5 IHBAMM CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)OC(C)C)=C(C)N2 ZINC000009415360 569532199 /nfs/dbraw/zinc/53/21/99/569532199.db2.gz NUMXVZDGMDLILD-OAHLLOKOSA-N -1 1 430.486 3.573 50 5 IHBAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1 ZINC000020568076 525271352 /nfs/dbraw/zinc/27/13/52/525271352.db2.gz ODOICWZWEMGPAQ-UHFFFAOYSA-N -1 1 425.466 3.885 50 5 IHBAMM Cc1cccc2c([O-])c3c(=O)cc(OC(=O)CNC(=O)OCc4ccccc4)cc-3oc12 ZINC000013577141 556526809 /nfs/dbraw/zinc/52/68/09/556526809.db2.gz LBYXNIWATRUNJX-UHFFFAOYSA-N -1 1 433.416 3.792 50 5 IHBAMM Cc1cccc2c(=O)c3c([O-])cc(OC(=O)CNC(=O)OCc4ccccc4)cc3oc12 ZINC000013577141 556526813 /nfs/dbraw/zinc/52/68/13/556526813.db2.gz LBYXNIWATRUNJX-UHFFFAOYSA-N -1 1 433.416 3.792 50 5 IHBAMM COC(=O)C[C@H](c1c(=O)[nH][n-]c1Cc1cc(F)c(F)cc1F)c1cccc([N+](=O)[O-])c1 ZINC000096231667 569387593 /nfs/dbraw/zinc/38/75/93/569387593.db2.gz BZNVFHXEUUOWFB-ZDUSSCGKSA-N -1 1 435.358 3.727 50 5 IHBAMM O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1CCc1ccccc1 ZINC000230054762 569419741 /nfs/dbraw/zinc/41/97/41/569419741.db2.gz PPESFDLYJBTIRA-GBXCKJPGSA-N -1 1 448.479 3.658 50 5 IHBAMM COc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCCC4)sc3c2)cc1[N+](=O)[O-] ZINC000012536076 525085593 /nfs/dbraw/zinc/08/55/93/525085593.db2.gz UNAJJLWERAQFHQ-UHFFFAOYSA-N -1 1 434.499 3.614 50 5 IHBAMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1NC[C@@H]1COc2ccccc2O1 ZINC000034720525 568735721 /nfs/dbraw/zinc/73/57/21/568735721.db2.gz DGLWRCXVNBWXAT-MRXNPFEDSA-N -1 1 441.465 3.648 50 5 IHBAMM C[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(=O)c2c([O-])c3ccccc3oc-2c1 ZINC000013591062 556529344 /nfs/dbraw/zinc/52/93/44/556529344.db2.gz YASQTVJBZQNORK-CQSZACIVSA-N -1 1 433.416 3.872 50 5 IHBAMM C[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc([O-])c2c(c1)oc1ccccc1c2=O ZINC000013591062 556529346 /nfs/dbraw/zinc/52/93/46/556529346.db2.gz YASQTVJBZQNORK-CQSZACIVSA-N -1 1 433.416 3.872 50 5 IHBAMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Br)cc2)ccc1N1CCCC1 ZINC000009562873 569547409 /nfs/dbraw/zinc/54/74/09/569547409.db2.gz AANAVIWKVYUXSB-UHFFFAOYSA-N -1 1 426.292 3.758 50 5 IHBAMM COc1cc(S(=O)(=O)[N-]c2ccc(C)cc2)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001131897 568661625 /nfs/dbraw/zinc/66/16/25/568661625.db2.gz MOUJGKHVVIFSMH-UHFFFAOYSA-N -1 1 441.465 3.965 50 5 IHBAMM CS(=O)(=O)c1cccc(-c2nnc([N-]C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)o2)c1 ZINC000009707635 569561612 /nfs/dbraw/zinc/56/16/12/569561612.db2.gz RVYWDMXTLAHKKU-UHFFFAOYSA-N -1 1 444.450 3.515 50 5 IHBAMM CC(=O)c1ccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1 ZINC000012380162 518385061 /nfs/dbraw/zinc/38/50/61/518385061.db2.gz WKSIGSRGSRPKAM-UHFFFAOYSA-N -1 1 439.449 3.851 50 5 IHBAMM Cc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[n-]c(=O)c1Cc1ccccc1Cl ZINC000014944049 557123573 /nfs/dbraw/zinc/12/35/73/557123573.db2.gz ZIGVGBIOAPYUAH-UHFFFAOYSA-N -1 1 444.900 3.962 50 5 IHBAMM COc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1NC(=O)c1ccccc1[N+](=O)[O-] ZINC000001135636 568661815 /nfs/dbraw/zinc/66/18/15/568661815.db2.gz MQBGIODPOHJTAH-UHFFFAOYSA-N -1 1 427.438 3.657 50 5 IHBAMM CCc1ccc(Nc2nnc(SCC(=O)[N-]C(=O)c3cccc([N+](=O)[O-])c3)s2)cc1 ZINC000003360324 556811759 /nfs/dbraw/zinc/81/17/59/556811759.db2.gz MFNPJRVPJJYOBV-UHFFFAOYSA-N -1 1 443.510 3.801 50 5 IHBAMM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(Br)cc1Br ZINC000014255136 557329713 /nfs/dbraw/zinc/32/97/13/557329713.db2.gz AWDBIWMLRCBIJT-UHFFFAOYSA-N -1 1 436.081 3.921 50 5 IHBAMM O=C1[N-]C(=S)NC1=Cc1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000016401741 568888017 /nfs/dbraw/zinc/88/80/17/568888017.db2.gz MBDVSOXLTWOOHI-ZSOIEALJSA-N -1 1 434.271 3.693 50 5 IHBAMM CC(=O)N1CCCSc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c([N+](=O)[O-])c3)cc21 ZINC000064951966 568997079 /nfs/dbraw/zinc/99/70/79/568997079.db2.gz IYRBKHALHYTIJS-UHFFFAOYSA-N -1 1 441.918 3.898 50 5 IHBAMM CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)OC(C)C)=C(C)N2 ZINC000009415355 569532174 /nfs/dbraw/zinc/53/21/74/569532174.db2.gz NUMXVZDGMDLILD-HNNXBMFYSA-N -1 1 430.486 3.573 50 5 IHBAMM