smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1cc(Br)cc2c1N(S(=O)(=O)c1ccc(OCc3ccccc3)cc1)CC2 ZINC000095913279 569729445 /nfs/dbraw/zinc/72/94/45/569729445.db2.gz WDVNNRRCQNFEBJ-UHFFFAOYSA-N 0 0 489.347 4.688 10 5 JJBERN Cc1c(/N=c2\scc(-c3cccc([N+](=O)[O-])c3)n2C(C)(C)C)c(=O)n(-c2ccccc2)n1C ZINC000103617523 569836674 /nfs/dbraw/zinc/83/66/74/569836674.db2.gz XIXUQQDDBCVNBZ-WJTDDFOZSA-N 0 0 463.563 4.910 10 5 JJBERN O=c1c2ccccc2n2c(Sc3ccc(Cl)cc3[N+](=O)[O-])nnc2n1Cc1ccccc1 ZINC000003440089 194325232 /nfs/dbraw/zinc/32/52/32/194325232.db2.gz HBJFDXPNEHKTJI-UHFFFAOYSA-N 0 0 463.906 4.805 10 5 JJBERN O=C(NCc1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1)Nc1cccc(F)c1 ZINC000035706127 569707409 /nfs/dbraw/zinc/70/74/09/569707409.db2.gz QRHYESDXOKEDMR-UHFFFAOYSA-N 0 0 478.509 4.929 10 5 JJBERN CN(C)C(=O)C(CC[N@@+]1([O-])CC[C@](O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 ZINC000585671294 717184833 /nfs/dbraw/zinc/18/48/33/717184833.db2.gz YHUMNRLKMONOOJ-UKPNQBOSSA-N 0 0 494.055 4.992 10 5 JJBERN Cc1ccc(C(=O)N2CCc3ccccc3C2)c(C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1 ZINC000037554265 526133988 /nfs/dbraw/zinc/13/39/88/526133988.db2.gz GSFSCWGILKWOSI-UHFFFAOYSA-N 0 0 484.556 4.517 10 5 JJBERN O=C(COC(=O)c1cccc([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1 ZINC000033704233 526915342 /nfs/dbraw/zinc/91/53/42/526915342.db2.gz WCXXQRNMLPSGFV-QCHRPKCSSA-N 0 0 475.457 4.761 10 5 JJBERN Cc1cc(Cl)ccc1NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000003144808 554427251 /nfs/dbraw/zinc/42/72/51/554427251.db2.gz NEUIJGUAELTSHV-UHFFFAOYSA-N 0 0 454.826 4.969 10 5 JJBERN O=C(CSc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])Oc1ccc(Cl)cc1Cl ZINC000016768137 527037584 /nfs/dbraw/zinc/03/75/84/527037584.db2.gz SKEVKMHOPGNMIW-UHFFFAOYSA-N 0 0 490.264 4.893 10 5 JJBERN Cc1cc(NC(=O)CSc2nc3ccc(Br)cc3c3nc4ccccc4n32)n[nH]1 ZINC000009473201 555255841 /nfs/dbraw/zinc/25/58/41/555255841.db2.gz IHQDAUZGMHCIBD-UHFFFAOYSA-N 0 0 467.352 4.561 10 5 JJBERN COc1ccc(NC(=O)/C=C/c2cccc(Oc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2)cc1OC ZINC000020259126 555744688 /nfs/dbraw/zinc/74/46/88/555744688.db2.gz ZAWPGXVOHCFEJS-RMKNXTFCSA-N 0 0 465.418 4.964 10 5 JJBERN CCCCN1C(=O)N[C@@H](c2cccc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)c2)C(C(=O)OC)=C1C ZINC000035711302 520559959 /nfs/dbraw/zinc/55/99/59/520559959.db2.gz BUDLIWAUFCXCSB-PSVMIJIFSA-N 0 0 492.532 4.560 10 5 JJBERN O=C(Nc1cc2c(c(C(=O)c3ccc(Br)cc3)c1)OCCO2)c1ccc([N+](=O)[O-])cc1 ZINC000020457490 527131503 /nfs/dbraw/zinc/13/15/03/527131503.db2.gz VIKSGNFWPSPPSR-UHFFFAOYSA-N 0 0 483.274 4.612 10 5 JJBERN Nc1cc(Oc2cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)ccc1[N+](=O)[O-] ZINC000084707221 569709528 /nfs/dbraw/zinc/70/95/28/569709528.db2.gz LMKLMODJWFEJMY-UHFFFAOYSA-N 0 0 453.398 4.789 10 5 JJBERN CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2ccc(Cc3ccc([N+](=O)[O-])cc3)cc12 ZINC000048523571 569846164 /nfs/dbraw/zinc/84/61/64/569846164.db2.gz VWZINBKNEATEJW-UHFFFAOYSA-N 0 0 473.441 4.754 10 5 JJBERN O=C1CCc2ccc(OCCCC[N+]3([O-])CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 ZINC000575431814 717184120 /nfs/dbraw/zinc/18/41/20/717184120.db2.gz KRRRTWWSAPJHDY-UHFFFAOYSA-O 0 0 465.401 4.763 10 5 JJBERN O=C1CCc2ccc(OCCCCN3CC[N+]([O-])(c4cccc(Cl)c4Cl)CC3)cc2N1 ZINC000575447613 717184336 /nfs/dbraw/zinc/18/43/36/717184336.db2.gz JHJQPOFKKNXWQD-UHFFFAOYSA-O 0 0 465.401 4.749 10 5 JJBERN O=C1CCc2ccc(OCCCC[N+]3([O-])CC[N+]([O-])(c4cccc(Cl)c4Cl)CC3)cc2N1 ZINC000575625447 717184351 /nfs/dbraw/zinc/18/43/51/717184351.db2.gz PKRLKZOIZCJDMD-UHFFFAOYSA-O 0 0 482.408 4.653 10 5 JJBERN COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@@H]4C3=O)cc2s1 ZINC000012371105 525462633 /nfs/dbraw/zinc/46/26/33/525462633.db2.gz RDYAAFIMNVFUBF-FKULMGGCSA-N 0 0 493.566 4.817 10 5 JJBERN COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)cc2s1 ZINC000012371104 525463278 /nfs/dbraw/zinc/46/32/78/525463278.db2.gz RDYAAFIMNVFUBF-RUEWIVCDSA-N 0 0 493.566 4.817 10 5 JJBERN COc1ccc(NC(=O)c2ccc(-n3nc(C(F)(F)F)c4c3CCCC4)cc2)c([N+](=O)[O-])c1 ZINC000033581943 524631796 /nfs/dbraw/zinc/63/17/96/524631796.db2.gz VHGHHCKSNMCIOJ-UHFFFAOYSA-N 0 0 460.412 4.939 10 5 JJBERN Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n(-c3ccc(C)cc3C)n2)o1 ZINC000016605497 525720157 /nfs/dbraw/zinc/72/01/57/525720157.db2.gz MRQXXUHRQZJCBQ-UHFFFAOYSA-N 0 0 485.544 4.928 10 5 JJBERN COC(=O)[C@@]1(OC)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N(C)C4 ZINC000013816325 562996420 /nfs/dbraw/zinc/99/64/20/562996420.db2.gz QTYMDECKVKSGSM-MXXBPKCLSA-N 0 0 495.535 4.651 10 5 JJBERN COc1cc2c(cc1OCC1CC[N+](C)([O-])CC1)ncnc2Nc1ccc(Br)cc1F ZINC000575598709 717184378 /nfs/dbraw/zinc/18/43/78/717184378.db2.gz QBLSMESXLOKETM-UHFFFAOYSA-N 0 0 492.369 4.908 10 5 JJBERN O=C(Nc1c(Br)cc(Br)c([N+](=O)[O-])c1Br)c1ccco1 ZINC000003089224 194224792 /nfs/dbraw/zinc/22/47/92/194224792.db2.gz AZCMOPRJVQZYTJ-UHFFFAOYSA-N 0 0 468.883 4.728 10 5 JJBERN Cc1nc(-c2cccc(C(F)(F)F)c2)nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1C ZINC000035889418 569721600 /nfs/dbraw/zinc/72/16/00/569721600.db2.gz CUHPXBCDNVKRBC-UHFFFAOYSA-N 0 0 485.466 4.650 10 5 JJBERN CC(=O)c1ccc(Sc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(C)cc2)c([N+](=O)[O-])c1 ZINC000003363833 194301972 /nfs/dbraw/zinc/30/19/72/194301972.db2.gz VMQFPEUQWJVREA-UHFFFAOYSA-N 0 0 485.525 4.663 10 5 JJBERN CCCCOc1ccc(-c2nc3s/c(=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)c(=O)n3n2)cc1 ZINC000033436288 520852020 /nfs/dbraw/zinc/85/20/20/520852020.db2.gz UKCKAQSHHCUVAP-PXLXIMEGSA-N 0 0 488.525 4.713 10 5 JJBERN Cc1c(C(=O)NCc2ccco2)nn(-c2ccc(F)cc2)c1Oc1ccc([N+](=O)[O-])cc1F ZINC000036009373 569747961 /nfs/dbraw/zinc/74/79/61/569747961.db2.gz POUCFGUPVYSJFK-UHFFFAOYSA-N 0 0 454.389 4.682 10 5 JJBERN COc1ccc([N+](=O)[O-])cc1NC(=O)CCCCCCCC(=O)Nc1cc([N+](=O)[O-])ccc1OC ZINC000012403751 525465512 /nfs/dbraw/zinc/46/55/12/525465512.db2.gz QMXYLOOUTHUSJU-UHFFFAOYSA-N 0 0 488.497 4.828 10 5 JJBERN O=C(c1ccccc1[N+](=O)[O-])N(CN1C(=O)c2ccccc2C1=O)c1ccc2ccccc2c1 ZINC000001108064 553908711 /nfs/dbraw/zinc/90/87/11/553908711.db2.gz XDJZYHWWBGJDBC-UHFFFAOYSA-N 0 0 451.438 4.649 10 5 JJBERN COC(=O)[C@]1(OC)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N(C)C4 ZINC000003873010 194365788 /nfs/dbraw/zinc/36/57/88/194365788.db2.gz QTYMDECKVKSGSM-IEXUNWISSA-N 0 0 495.535 4.651 10 5 in-vitro JJBERN Cc1nc(NC(=O)c2nnn(-c3cc(C)ccc3C)c2C)sc1Cc1ccc([N+](=O)[O-])cc1 ZINC000036640053 526995212 /nfs/dbraw/zinc/99/52/12/526995212.db2.gz ZJADGGHPYKFDLS-UHFFFAOYSA-N 0 0 462.535 4.709 10 5 JJBERN O=C(Nc1nnc(CCSc2ccc(Br)cc2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000020457522 527534422 /nfs/dbraw/zinc/53/44/22/527534422.db2.gz AIBCIBYHIHCAHC-UHFFFAOYSA-N 0 0 465.354 4.796 10 5 JJBERN CCCCN1C(=O)N[C@H](c2cccc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)c2)C(C(=O)OC)=C1C ZINC000035711304 569707927 /nfs/dbraw/zinc/70/79/27/569707927.db2.gz BUDLIWAUFCXCSB-RBZOQEBVSA-N 0 0 492.532 4.560 10 5 JJBERN CC(=O)c1ccc(N=c2scc(-c3ccc([N+](=O)[O-])cc3)n2CCCN2CCCC2=O)cc1 ZINC000012600485 195045734 /nfs/dbraw/zinc/04/57/34/195045734.db2.gz RNDOSRPEXMKGFQ-IZHYLOQSSA-N 0 0 464.547 4.572 10 5 JJBERN Cc1ccc(OCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@@H]2c2ccco2)c([N+](=O)[O-])n1 ZINC000033527750 525385477 /nfs/dbraw/zinc/38/54/77/525385477.db2.gz GBVFNEAXXORKOW-GCOMYBQBSA-N 0 0 462.462 4.686 10 5 JJBERN O=C(COC(=O)c1cccc([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 ZINC000033704235 526915082 /nfs/dbraw/zinc/91/50/82/526915082.db2.gz WCXXQRNMLPSGFV-CSZKYDFKSA-N 0 0 475.457 4.761 10 5 JJBERN Cc1nc(NC(=O)c2nnn(-c3ccc(Cl)cc3)c2C)sc1Cc1cccc([N+](=O)[O-])c1 ZINC000036640116 526996026 /nfs/dbraw/zinc/99/60/26/526996026.db2.gz KVGZWOKIBLHETQ-UHFFFAOYSA-N 0 0 468.926 4.745 10 5 JJBERN COc1ccc(C(=O)c2c3nc(C)n4c5cc([N+](=O)[O-])ccc5nc4c3c3ccccn32)cc1 ZINC000031848405 556408823 /nfs/dbraw/zinc/40/88/23/556408823.db2.gz NHSVASAYPGDQND-UHFFFAOYSA-N 0 0 451.442 4.745 10 5 JJBERN O=C(CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1)NCc1ccccc1 ZINC000059507232 563209046 /nfs/dbraw/zinc/20/90/46/563209046.db2.gz KYMXOLHPFKLXDJ-UHFFFAOYSA-N 0 0 478.555 4.865 10 5 JJBERN CCOc1ccccc1N1CCN(C(=O)c2cc3occc3n2Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000035836492 569713479 /nfs/dbraw/zinc/71/34/79/569713479.db2.gz YPFKISZLSVGFEV-UHFFFAOYSA-N 0 0 474.517 4.552 10 5 JJBERN CN(C)C(=O)C(CC[N+]1([O-])CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 ZINC000146691168 717153661 /nfs/dbraw/zinc/15/36/61/717153661.db2.gz YHUMNRLKMONOOJ-UHFFFAOYSA-N 0 0 494.055 4.992 10 5 JJBERN