smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@](NC(=O)c1ccc(Cl)cc1Cl)(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(F)(F)F ZINC000002050346 551738590 /nfs/dbraw/zinc/73/85/90/551738590.db2.gz NPRKGYSOEROGMG-KRWDZBQOSA-N 0 2 523.276 4.785 50 5 KJBALN COC(=O)[C@@](NC(=O)c1ccc(Cl)cc1Cl)(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(F)(F)F ZINC000002050347 551738601 /nfs/dbraw/zinc/73/86/01/551738601.db2.gz NPRKGYSOEROGMG-QGZVFWFLSA-N 0 2 523.276 4.785 50 5 KJBALN Cc1nn(Cc2ccc(C(=O)Nn3c(C)nc4sc5c(c4c3=O)CC[C@H](C(C)(C)C)C5)o2)c(C)c1[N+](=O)[O-] ZINC000002779133 552187915 /nfs/dbraw/zinc/18/79/15/552187915.db2.gz JQVMMSBHJORADH-INIZCTEOSA-N 0 2 538.630 4.664 50 5 KJBALN Cc1nn(Cc2ccc(C(=O)Nn3c(C)nc4sc5c(c4c3=O)CC[C@@H](C(C)(C)C)C5)o2)c(C)c1[N+](=O)[O-] ZINC000002779134 552187911 /nfs/dbraw/zinc/18/79/11/552187911.db2.gz JQVMMSBHJORADH-MRXNPFEDSA-N 0 2 538.630 4.664 50 5 KJBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 ZINC000002953804 552229961 /nfs/dbraw/zinc/22/99/61/552229961.db2.gz AAUDEQWKYYGMJF-UHFFFAOYSA-N 0 2 502.357 4.503 50 5 KJBALN O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1Cc1ccccc1 ZINC000003175319 552299785 /nfs/dbraw/zinc/29/97/85/552299785.db2.gz DONVXUILRUNPBH-JQVVWYNYSA-N 0 2 505.474 4.673 50 5 KJBALN CCOc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3OC)ccc2Cl)cc1 ZINC000003266979 552329694 /nfs/dbraw/zinc/32/96/94/552329694.db2.gz NJSRXMFACLSEHI-UHFFFAOYSA-N 0 2 505.936 4.709 50 5 KJBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cccc(Br)c2)c1 ZINC000003270944 552331798 /nfs/dbraw/zinc/33/17/98/552331798.db2.gz OLLLSTYTOUUPMH-UHFFFAOYSA-N 0 2 598.815 4.616 50 5 KJBALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003310639 552351484 /nfs/dbraw/zinc/35/14/84/552351484.db2.gz FJSVWGUKKRICHD-UHFFFAOYSA-N 0 2 563.382 4.597 50 5 KJBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2cc3ccccc3o2)c1 ZINC000003310647 552351438 /nfs/dbraw/zinc/35/14/38/552351438.db2.gz YSSKNMXYRBBEOU-UHFFFAOYSA-N 0 2 544.925 4.844 50 5 KJBALN COc1cccc([C@H]2C3=C(N=c4s/c(=C\c5cc(Br)cc([N+](=O)[O-])c5O)c(=O)n42)c2ccccc2CC3)c1 ZINC000003770324 552415809 /nfs/dbraw/zinc/41/58/09/552415809.db2.gz XURUVNPVDRGZDH-PLQXQRLBSA-N 0 2 590.455 4.704 50 5 KJBALN COc1cccc([C@@H]2C3=C(N=c4s/c(=C\c5cc(Br)cc([N+](=O)[O-])c5O)c(=O)n42)c2ccccc2CC3)c1 ZINC000003770326 552415834 /nfs/dbraw/zinc/41/58/34/552415834.db2.gz XURUVNPVDRGZDH-VVNKCDPRSA-N 0 2 590.455 4.704 50 5 KJBALN Cc1c(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2cc(Cl)cc([N+](=O)[O-])c2O)c(=O)n(-c2ccccc2)n1C ZINC000004020784 552430111 /nfs/dbraw/zinc/43/01/11/552430111.db2.gz RFJMDBZRQNODIW-UHFFFAOYSA-N 0 2 560.010 4.730 50 5 KJBALN Cc1cccc(NS(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)Nc4cccc(C)c4)cc2[N+](=O)[O-])C3=O)c1 ZINC000005344952 552497656 /nfs/dbraw/zinc/49/76/56/552497656.db2.gz NKCAKXBTHQQPLO-UHFFFAOYSA-N 0 2 608.610 4.933 50 5 KJBALN Cc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000006038763 552520948 /nfs/dbraw/zinc/52/09/48/552520948.db2.gz ZPHBGQKACAWSTN-XQNSMLJCSA-N 0 2 563.617 4.570 50 5 KJBALN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2)c1 ZINC000008424876 553014697 /nfs/dbraw/zinc/01/46/97/553014697.db2.gz NHZXDYBQYXTGIP-UHFFFAOYSA-N 0 2 500.334 4.845 50 5 KJBALN Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000008435377 553030305 /nfs/dbraw/zinc/03/03/05/553030305.db2.gz ZPHBGQKACAWSTN-KQWNVCNZSA-N 0 2 563.617 4.570 50 5 KJBALN CC(=O)[C@@H]1C(=C(O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000009210683 553220905 /nfs/dbraw/zinc/22/09/05/553220905.db2.gz ZMDOZOHHCXQZTJ-KALPRAJFSA-N 0 2 513.937 4.810 50 5 KJBALN CC(=O)[C@@H]1C(=C(O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000009460892 553266859 /nfs/dbraw/zinc/26/68/59/553266859.db2.gz ZMDOZOHHCXQZTJ-PAHOUZJPSA-N 0 2 513.937 4.810 50 5 KJBALN COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(OC)c1 ZINC000012659818 553411504 /nfs/dbraw/zinc/41/15/04/553411504.db2.gz YPVVQZQMLRIUMV-UHFFFAOYSA-N 0 2 515.935 4.753 50 5 KJBALN COC(=O)c1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012659824 553411468 /nfs/dbraw/zinc/41/14/68/553411468.db2.gz WIKLENKDTFUHKO-UHFFFAOYSA-N 0 2 513.919 4.522 50 5 KJBALN CC(=O)Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000012659831 553411490 /nfs/dbraw/zinc/41/14/90/553411490.db2.gz OQTRAFMXKMIXHP-UHFFFAOYSA-N 0 2 512.935 4.694 50 5 KJBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 ZINC000014224995 553506396 /nfs/dbraw/zinc/50/63/96/553506396.db2.gz TUZGJUCAFLXCBV-UHFFFAOYSA-N 0 2 502.357 4.503 50 5 KJBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000014360259 553513838 /nfs/dbraw/zinc/51/38/38/553513838.db2.gz BOEQDPLDORBVOQ-UHFFFAOYSA-N 0 2 502.357 4.503 50 5 KJBALN O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1Cc1ccccc1 ZINC000015906098 553540358 /nfs/dbraw/zinc/54/03/58/553540358.db2.gz DONVXUILRUNPBH-NNMXDRDESA-N 0 2 505.474 4.673 50 5 KJBALN CC(=O)[C@@H]1C(=C(O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(Cl)ccc3N12 ZINC000015999203 553549590 /nfs/dbraw/zinc/54/95/90/553549590.db2.gz ZMDOZOHHCXQZTJ-XVOBZGQLSA-N 0 2 513.937 4.810 50 5 KJBALN O=c1/c(=C\c2cc([N+](=O)[O-])ccc2O)sc2n1[C@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 ZINC000017167034 553589844 /nfs/dbraw/zinc/58/98/44/553589844.db2.gz ZRBFBSWTNHUGRD-AQIZGWBQSA-N 0 2 515.978 4.586 50 5 KJBALN O=c1/c(=C\c2cc([N+](=O)[O-])ccc2O)sc2n1[C@@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 ZINC000017167036 553589878 /nfs/dbraw/zinc/58/98/78/553589878.db2.gz ZRBFBSWTNHUGRD-ZDGAQAAHSA-N 0 2 515.978 4.586 50 5 KJBALN Cc1nc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000024193184 553790303 /nfs/dbraw/zinc/79/03/03/553790303.db2.gz LDQTYCWQKPHTHG-KRWDZBQOSA-N 0 2 505.961 4.653 50 5 KJBALN Cc1nc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000024193185 553790324 /nfs/dbraw/zinc/79/03/24/553790324.db2.gz LDQTYCWQKPHTHG-QGZVFWFLSA-N 0 2 505.961 4.653 50 5 KJBALN O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000025424666 553808941 /nfs/dbraw/zinc/80/89/41/553808941.db2.gz AHDYZTWZQHCTOJ-UHFFFAOYSA-N 0 2 500.327 4.611 50 5 KJBALN Cc1ccccc1CSC1=N[C@@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)NC(=O)NC2=O)[C@@H](c2cccc([N+](=O)[O-])c2)N1 ZINC000033357602 553949422 /nfs/dbraw/zinc/94/94/22/553949422.db2.gz AAXDXXOKSULCPS-SZPZYZBQSA-N 0 2 574.575 4.679 50 5 KJBALN Cc1ccccc1CSC1=N[C@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)NC(=O)NC2=O)[C@@H](c2cccc([N+](=O)[O-])c2)N1 ZINC000033357603 553949360 /nfs/dbraw/zinc/94/93/60/553949360.db2.gz AAXDXXOKSULCPS-FGZHOGPDSA-N 0 2 574.575 4.679 50 5 KJBALN Cc1ccccc1CSC1=N[C@@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)NC(=O)NC2=O)[C@H](c2cccc([N+](=O)[O-])c2)N1 ZINC000033357604 553949262 /nfs/dbraw/zinc/94/92/62/553949262.db2.gz AAXDXXOKSULCPS-VXKWHMMOSA-N 0 2 574.575 4.679 50 5 KJBALN O=C1N[C@@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1Cc1ccccc1 ZINC000035569256 554061427 /nfs/dbraw/zinc/06/14/27/554061427.db2.gz DONVXUILRUNPBH-IPJJNNNSSA-N 0 2 505.474 4.673 50 5 KJBALN CCOC(=O)C1=C(C)N(c2ccc(N(C)C)cc2)C(C)=C(C(=O)OCC)C1c1ccc(O)c([N+](=O)[O-])c1 ZINC000036033870 554146269 /nfs/dbraw/zinc/14/62/69/554146269.db2.gz QZEPKJWCNOKWCR-UHFFFAOYSA-N 0 2 509.559 4.644 50 5 KJBALN O=c1/c(=C\c2ccc(O)c([N+](=O)[O-])c2)sc2n1[C@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 ZINC000036047213 554153768 /nfs/dbraw/zinc/15/37/68/554153768.db2.gz TZCBNEOLPVQOMH-AQIZGWBQSA-N 0 2 515.978 4.586 50 5 KJBALN O=c1/c(=C\c2ccc(O)c([N+](=O)[O-])c2)sc2n1[C@@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 ZINC000036047214 554153832 /nfs/dbraw/zinc/15/38/32/554153832.db2.gz TZCBNEOLPVQOMH-ZDGAQAAHSA-N 0 2 515.978 4.586 50 5 KJBALN O=c1/c(=C/c2cc([N+](=O)[O-])ccc2O)sc2n1[C@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 ZINC000036092612 554177685 /nfs/dbraw/zinc/17/76/85/554177685.db2.gz ZRBFBSWTNHUGRD-CBYYHRJHSA-N 0 2 515.978 4.586 50 5 KJBALN O=c1/c(=C/c2cc([N+](=O)[O-])ccc2O)sc2n1[C@@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 ZINC000036092613 554177599 /nfs/dbraw/zinc/17/75/99/554177599.db2.gz ZRBFBSWTNHUGRD-PNZYDNNZSA-N 0 2 515.978 4.586 50 5 KJBALN CCCCC[C@@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)OC ZINC000070670164 553600601 /nfs/dbraw/zinc/60/06/01/553600601.db2.gz XYWWMPMLCMSXER-WNMPRDKMSA-N 0 2 560.688 4.934 50 5 biogenic KJBALN CCCCC[C@@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)OC ZINC000070670165 553600653 /nfs/dbraw/zinc/60/06/53/553600653.db2.gz XYWWMPMLCMSXER-QTVWWVAPSA-N 0 2 560.688 4.934 50 5 biogenic KJBALN O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(C(=O)c2cc(Br)ccc2O)cn(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000096022010 553718866 /nfs/dbraw/zinc/71/88/66/553718866.db2.gz JGSHAEVOHKZPFV-UHFFFAOYSA-N 0 2 579.319 4.605 50 5 KJBALN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccccc2OCCOCCOc2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000096022804 553722774 /nfs/dbraw/zinc/72/27/74/553722774.db2.gz BVJPYNRQXXCWAP-UHFFFAOYSA-N 0 2 658.667 4.579 50 5 KJBALN O=C1NC(=Cc2c(=O)n(-c3ccccc3Cl)[nH]c2-c2ccccc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000096422931 553754532 /nfs/dbraw/zinc/75/45/32/553754532.db2.gz QGVSOHKZZIQZDL-STZFKDTASA-N 0 2 515.913 4.899 50 5 KJBALN O=C1NC(=CC2C(=O)N(c3ccccc3Cl)N=C2c2ccccc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000096422931 553754530 /nfs/dbraw/zinc/75/45/30/553754530.db2.gz QGVSOHKZZIQZDL-STZFKDTASA-N 0 2 515.913 4.899 50 5 KJBALN O=C1NC(=Cc2c(=O)n(-c3ccc(Cl)cc3)[nH]c2-c2ccccc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000096422938 553754562 /nfs/dbraw/zinc/75/45/62/553754562.db2.gz KEMZKOPGKZSNJW-HMAPJEAMSA-N 0 2 515.913 4.899 50 5 KJBALN O=C1NC(=CC2C(=O)N(c3ccc(Cl)cc3)N=C2c2ccccc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000096422938 553754561 /nfs/dbraw/zinc/75/45/61/553754561.db2.gz KEMZKOPGKZSNJW-HMAPJEAMSA-N 0 2 515.913 4.899 50 5 KJBALN O=C1NC(=Cc2c(=O)n(-c3ccccc3Cl)[nH]c2-c2ccccc2)C(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000096422944 553754565 /nfs/dbraw/zinc/75/45/65/553754565.db2.gz RONDIXFWWNHGGX-STZFKDTASA-N 0 2 515.913 4.899 50 5 KJBALN O=C1NC(=CC2C(=O)N(c3ccccc3Cl)N=C2c2ccccc2)C(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000096422944 553754564 /nfs/dbraw/zinc/75/45/64/553754564.db2.gz RONDIXFWWNHGGX-STZFKDTASA-N 0 2 515.913 4.899 50 5 KJBALN COc1cc([C@@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000097954105 553821364 /nfs/dbraw/zinc/82/13/64/553821364.db2.gz XDJVBOVYZPVUFC-ZRBLBEILSA-N 0 2 544.347 4.970 50 5 KJBALN COc1ccc(Br)cc1[C@@H]1c2c(O)n(-c3ccc(F)cc3)c(O)c2ON1c1cccc([N+](=O)[O-])c1 ZINC000097954863 553825848 /nfs/dbraw/zinc/82/58/48/553825848.db2.gz ZHOHUBOBSUQXHY-BDTNDASRSA-N 0 2 542.317 4.556 50 5 KJBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000097971155 553961100 /nfs/dbraw/zinc/96/11/00/553961100.db2.gz PCRUALRKAKCTFH-UHFFFAOYSA-N 0 2 535.909 4.869 50 5 KJBALN COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000097981276 553992719 /nfs/dbraw/zinc/99/27/19/553992719.db2.gz LMPUWELUIRTRRM-UHFFFAOYSA-N 0 2 532.383 4.512 50 5 KJBALN CCOC(=O)c1cc(CC)sc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000097982536 554003436 /nfs/dbraw/zinc/00/34/36/554003436.db2.gz BGNXGDSGECFJQA-UHFFFAOYSA-N 0 2 527.584 4.883 50 5 KJBALN O=C(Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1NS(=O)(=O)c1ccc(F)cc1F ZINC000097982854 554005240 /nfs/dbraw/zinc/00/52/40/554005240.db2.gz MXYBKPRFFRWAMQ-UHFFFAOYSA-N 0 2 512.288 4.689 50 5 KJBALN O=C(COC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cccs1 ZINC000097983646 554010653 /nfs/dbraw/zinc/01/06/53/554010653.db2.gz TWFIXDCPYBOZNS-UHFFFAOYSA-N 0 2 565.585 4.749 50 5 KJBALN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O[C@@]1(C(F)(F)F)C(=O)Nc2cc(Cl)ccc21 ZINC000097984201 554015076 /nfs/dbraw/zinc/01/50/76/554015076.db2.gz PYLFMAIDQDBYCH-JOCHJYFZSA-N 0 2 569.901 4.924 50 5 KJBALN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O[C@]1(C(F)(F)F)C(=O)Nc2cc(Cl)ccc21 ZINC000097984202 554014995 /nfs/dbraw/zinc/01/49/95/554014995.db2.gz PYLFMAIDQDBYCH-QFIPXVFZSA-N 0 2 569.901 4.924 50 5 KJBALN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c(Br)cc1OCc1ccc(Cl)c(Cl)c1 ZINC000100170282 554237873 /nfs/dbraw/zinc/23/78/73/554237873.db2.gz NOJFHBFTWRIFAS-HWKANZROSA-N 0 2 543.157 4.799 50 5 KJBALN O=c1/c(=C\c2cc(Br)cc([N+](=O)[O-])c2O)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000100958397 554541402 /nfs/dbraw/zinc/54/14/02/554541402.db2.gz ZWQWCKCGMJWWIY-SEXPAEGTSA-N 0 2 605.426 4.603 50 5 KJBALN O=c1/c(=C\c2cc(Br)cc([N+](=O)[O-])c2O)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000100958401 554541390 /nfs/dbraw/zinc/54/13/90/554541390.db2.gz ZWQWCKCGMJWWIY-XOBACGFXSA-N 0 2 605.426 4.603 50 5 KJBALN O=c1/c(=C/c2cc(Br)cc([N+](=O)[O-])c2O)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000101055445 554569208 /nfs/dbraw/zinc/56/92/08/554569208.db2.gz ZWQWCKCGMJWWIY-DKOMQPSQSA-N 0 2 605.426 4.603 50 5 KJBALN O=c1/c(=C/c2cc(Br)cc([N+](=O)[O-])c2O)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000101055446 554569224 /nfs/dbraw/zinc/56/92/24/554569224.db2.gz ZWQWCKCGMJWWIY-IZBTWGKQSA-N 0 2 605.426 4.603 50 5 KJBALN COc1cc([C@@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000101097004 554584682 /nfs/dbraw/zinc/58/46/82/554584682.db2.gz XDJVBOVYZPVUFC-ZLNRFVROSA-N 0 2 544.347 4.970 50 5 KJBALN COc1ccc(Br)cc1[C@@H]1c2c(O)n(-c3ccc(F)cc3)c(O)c2ON1c1cccc([N+](=O)[O-])c1 ZINC000101181463 554667116 /nfs/dbraw/zinc/66/71/16/554667116.db2.gz ZHOHUBOBSUQXHY-VSKRKVRLSA-N 0 2 542.317 4.556 50 5 KJBALN COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5cc(Br)cc([N+](=O)[O-])c5O)c(=O)n42)c2ccccc2CC3)c1 ZINC000101964119 554853738 /nfs/dbraw/zinc/85/37/38/554853738.db2.gz XURUVNPVDRGZDH-YXDQGSNCSA-N 0 2 590.455 4.704 50 5 KJBALN COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5cc(Br)cc([N+](=O)[O-])c5O)c(=O)n42)c2ccccc2CC3)c1 ZINC000101964124 554853768 /nfs/dbraw/zinc/85/37/68/554853768.db2.gz XURUVNPVDRGZDH-ITIZVALFSA-N 0 2 590.455 4.704 50 5 KJBALN COc1ccccc1-c1[nH]n(-c2ccc(C)cc2C)c(=O)c1C=C1NC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000102412104 554923910 /nfs/dbraw/zinc/92/39/10/554923910.db2.gz FDUSABJETRSBOY-HAHDFKILSA-N 0 2 539.548 4.871 50 5 KJBALN COc1ccccc1C1=NN(c2ccc(C)cc2C)C(=O)C1C=C1NC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000102412104 554923906 /nfs/dbraw/zinc/92/39/06/554923906.db2.gz FDUSABJETRSBOY-HAHDFKILSA-N 0 2 539.548 4.871 50 5 KJBALN COc1ccccc1-c1[nH]n(-c2ccc(C)cc2)c(=O)c1C=C1NC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000102412117 554923862 /nfs/dbraw/zinc/92/38/62/554923862.db2.gz PWSASKMBARSQIX-HAHDFKILSA-N 0 2 525.521 4.563 50 5 KJBALN COc1ccccc1C1=NN(c2ccc(C)cc2)C(=O)C1C=C1NC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000102412117 554923860 /nfs/dbraw/zinc/92/38/60/554923860.db2.gz PWSASKMBARSQIX-HAHDFKILSA-N 0 2 525.521 4.563 50 5 KJBALN COc1cccc(CN2C(=O)NC(=Cc3c(=O)n(-c4ccc([N+](=O)[O-])cc4)[nH]c3-c3ccc(Cl)cc3)C2=O)c1 ZINC000102412157 554923836 /nfs/dbraw/zinc/92/38/36/554923836.db2.gz QDSZXMLFDIKZDI-UCQKPKSFSA-N 0 2 545.939 4.908 50 5 KJBALN COc1cccc(CN2C(=O)NC(=CC3C(=O)N(c4ccc([N+](=O)[O-])cc4)N=C3c3ccc(Cl)cc3)C2=O)c1 ZINC000102412157 554923832 /nfs/dbraw/zinc/92/38/32/554923832.db2.gz QDSZXMLFDIKZDI-UCQKPKSFSA-N 0 2 545.939 4.908 50 5 KJBALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(C[C@@H]3CCCO3)c2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102442582 554930086 /nfs/dbraw/zinc/93/00/86/554930086.db2.gz MSHCQMBOOIARIH-FQEVSTJZSA-N 0 2 607.670 4.614 50 5 KJBALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(C[C@H]3CCCO3)c2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102442587 554930028 /nfs/dbraw/zinc/93/00/28/554930028.db2.gz MSHCQMBOOIARIH-HXUWFJFHSA-N 0 2 607.670 4.614 50 5 KJBALN O=C1NC(=Cc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[nH]c2-c2ccccc2)C(=O)N1Cc1cccc(F)c1F ZINC000102723385 555020673 /nfs/dbraw/zinc/02/06/73/555020673.db2.gz GADIGEPSGQZYMR-BKUYFWCQSA-N 0 2 517.448 4.524 50 5 KJBALN O=C1NC(=CC2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)C(=O)N1Cc1cccc(F)c1F ZINC000102723385 555020671 /nfs/dbraw/zinc/02/06/71/555020671.db2.gz GADIGEPSGQZYMR-BKUYFWCQSA-N 0 2 517.448 4.524 50 5 KJBALN O=C1NC(=Cc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[nH]c2-c2ccccc2)C(=O)N1Cc1ccc(F)c(F)c1 ZINC000102723856 555021020 /nfs/dbraw/zinc/02/10/20/555021020.db2.gz AOKUDNKROOBMJE-XKZIYDEJSA-N 0 2 517.448 4.524 50 5 KJBALN O=C1NC(=CC2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)C(=O)N1Cc1ccc(F)c(F)c1 ZINC000102723856 555021018 /nfs/dbraw/zinc/02/10/18/555021018.db2.gz AOKUDNKROOBMJE-XKZIYDEJSA-N 0 2 517.448 4.524 50 5 KJBALN O=C1NC(=Cc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[nH]c2-c2ccccc2)C(=O)N1Cc1ccc(F)cc1F ZINC000102723888 555021107 /nfs/dbraw/zinc/02/11/07/555021107.db2.gz NLPQVUCZEMNIIA-XKZIYDEJSA-N 0 2 517.448 4.524 50 5 KJBALN O=C1NC(=CC2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)C(=O)N1Cc1ccc(F)cc1F ZINC000102723888 555021105 /nfs/dbraw/zinc/02/11/05/555021105.db2.gz NLPQVUCZEMNIIA-XKZIYDEJSA-N 0 2 517.448 4.524 50 5 KJBALN COc1cc([C@@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000102739122 555027710 /nfs/dbraw/zinc/02/77/10/555027710.db2.gz XDJVBOVYZPVUFC-DNVJHFABSA-N 0 2 544.347 4.970 50 5 KJBALN COc1ccc(Br)cc1[C@@H]1c2c(O)n(-c3ccc(F)cc3)c(O)c2ON1c1cccc([N+](=O)[O-])c1 ZINC000102759433 555051219 /nfs/dbraw/zinc/05/12/19/555051219.db2.gz ZHOHUBOBSUQXHY-YPAWHYETSA-N 0 2 542.317 4.556 50 5 KJBALN CCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000102927601 555152456 /nfs/dbraw/zinc/15/24/56/555152456.db2.gz QDMXECATUVAMPR-UHFFFAOYSA-N 0 2 527.946 4.913 50 5 KJBALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102931687 555159264 /nfs/dbraw/zinc/15/92/64/555159264.db2.gz PNBYYWWVFJEYJP-UHFFFAOYSA-N 0 2 563.382 4.597 50 5 KJBALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000102931811 555159412 /nfs/dbraw/zinc/15/94/12/555159412.db2.gz MQWHWTWPAHMMIE-UHFFFAOYSA-N 0 2 535.372 4.914 50 5 KJBALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1Cl ZINC000102955403 555173726 /nfs/dbraw/zinc/17/37/26/555173726.db2.gz REKYOJDQVRMUDV-UHFFFAOYSA-N 0 2 530.990 4.910 50 5 KJBALN O=C(Nc1ccccc1[N+](=O)[O-])c1cc(C(=O)c2cc(Br)ccc2O)cn(-c2ccccc2[N+](=O)[O-])c1=O ZINC000102988309 555191583 /nfs/dbraw/zinc/19/15/83/555191583.db2.gz OOGVLLZFDYXUFX-UHFFFAOYSA-N 0 2 579.319 4.605 50 5 KJBALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000102999349 555199012 /nfs/dbraw/zinc/19/90/12/555199012.db2.gz WHFMRBAZYGIOOO-UHFFFAOYSA-N 0 2 594.052 4.559 50 5 KJBALN C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)c1ccc(Br)cc1 ZINC000103115101 555287581 /nfs/dbraw/zinc/28/75/81/555287581.db2.gz UPVVQYMNLVAUPJ-AWEZNQCLSA-N 0 2 533.356 4.586 50 5 KJBALN C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)c1ccc(Br)cc1 ZINC000103115104 555287636 /nfs/dbraw/zinc/28/76/36/555287636.db2.gz UPVVQYMNLVAUPJ-CQSZACIVSA-N 0 2 533.356 4.586 50 5 KJBALN O=C1NC(=Cc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[nH]c2-c2ccc(Cl)cc2)C(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000103137175 555307177 /nfs/dbraw/zinc/30/71/77/555307177.db2.gz DLQSGOOIEZKLPO-XKZIYDEJSA-N 0 2 560.910 4.808 50 5 KJBALN O=C1NC(=CC2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccc(Cl)cc2)C(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000103137175 555307175 /nfs/dbraw/zinc/30/71/75/555307175.db2.gz DLQSGOOIEZKLPO-XKZIYDEJSA-N 0 2 560.910 4.808 50 5 KJBALN Cc1c(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2cc([N+](=O)[O-])c(Br)cc2O)c(=O)n(-c2ccccc2)n1C ZINC000103541908 555438713 /nfs/dbraw/zinc/43/87/13/555438713.db2.gz JKDFRUZKTQJHJL-UHFFFAOYSA-N 0 2 604.461 4.839 50 5 KJBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(F)c(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1 ZINC000105295662 571392581 /nfs/dbraw/zinc/39/25/81/571392581.db2.gz HLOAZCNZXXAMSR-HDOKVFJDSA-N 0 2 531.606 4.878 50 5 KJBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(F)c(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1 ZINC000105295665 571392573 /nfs/dbraw/zinc/39/25/73/571392573.db2.gz HLOAZCNZXXAMSR-VTKOLAJRSA-N 0 2 531.606 4.878 50 5 KJBALN O=C(Nc1cc(C(=O)c2ccc(O)c(NC(=O)c3ccccc3[N+](=O)[O-])c2)ccc1O)c1ccccc1[N+](=O)[O-] ZINC000109439632 571429312 /nfs/dbraw/zinc/42/93/12/571429312.db2.gz LWIPWRCQTYJVJS-UHFFFAOYSA-N 0 2 542.460 4.650 50 5 KJBALN COc1ccc(Br)cc1[C@@H]1c2c(O)n(-c3ccc(F)cc3)c(O)c2ON1c1cccc([N+](=O)[O-])c1 ZINC000227235718 572151725 /nfs/dbraw/zinc/15/17/25/572151725.db2.gz ZHOHUBOBSUQXHY-BHDDXSALSA-N 0 2 542.317 4.556 50 5 KJBALN COc1cc([C@@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000227235754 572151773 /nfs/dbraw/zinc/15/17/73/572151773.db2.gz XDJVBOVYZPVUFC-YTFSRNRJSA-N 0 2 544.347 4.970 50 5 KJBALN CC(=O)[C@@H]1C(=C(O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(Cl)ccc3N12 ZINC000229869193 572162984 /nfs/dbraw/zinc/16/29/84/572162984.db2.gz ZMDOZOHHCXQZTJ-FQJHJXCSSA-N 0 2 513.937 4.810 50 5 KJBALN O=c1c(=Cc2ccc(O)c([N+](=O)[O-])c2)sc2n1[C@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 ZINC000252675398 572279090 /nfs/dbraw/zinc/27/90/90/572279090.db2.gz TZCBNEOLPVQOMH-RUZDIDTESA-N 0 2 515.978 4.586 50 5 KJBALN O=c1c(=Cc2ccc(O)c([N+](=O)[O-])c2)sc2n1[C@@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 ZINC000252675399 572279028 /nfs/dbraw/zinc/27/90/28/572279028.db2.gz TZCBNEOLPVQOMH-VWLOTQADSA-N 0 2 515.978 4.586 50 5 KJBALN O=c1c(=Cc2cc([N+](=O)[O-])ccc2O)sc2n1[C@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 ZINC000252677735 572281091 /nfs/dbraw/zinc/28/10/91/572281091.db2.gz ZRBFBSWTNHUGRD-RUZDIDTESA-N 0 2 515.978 4.586 50 5 KJBALN O=c1c(=Cc2cc([N+](=O)[O-])ccc2O)sc2n1[C@@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 ZINC000252677736 572281083 /nfs/dbraw/zinc/28/10/83/572281083.db2.gz ZRBFBSWTNHUGRD-VWLOTQADSA-N 0 2 515.978 4.586 50 5 KJBALN CC(=O)[C@@H]1C(=C(O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000253387169 572282450 /nfs/dbraw/zinc/28/24/50/572282450.db2.gz ZMDOZOHHCXQZTJ-NXNJFABFSA-N 0 2 513.937 4.810 50 5 KJBALN