smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c3cnc4cc5c(cc4c3n(CC[N@@H+](C)C(C)C)c(=O)c2cc1OC)OCO5 ZINC000028520739 563055910 /nfs/dbraw/zinc/05/59/10/563055910.db2.gz MJFHEXDORASVHJ-UHFFFAOYSA-N 1 1 449.507 3.789 1 5 IHBFMO COc1ccc(CN2CC[NH+](CCOc3cccc4nc(C)ccc43)CC2)cc1[N+](=O)[O-] ZINC000013643842 562998679 /nfs/dbraw/zinc/99/86/79/562998679.db2.gz KZRNXNCVTREXNC-UHFFFAOYSA-N 1 1 436.512 3.657 1 5 IHBFMO CC[N@@H+](CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1OC ZINC000001551096 562922829 /nfs/dbraw/zinc/92/28/29/562922829.db2.gz CQWVMEMMHNXWPV-UHFFFAOYSA-N 1 1 425.485 3.892 1 5 IHBFMO CC[N@@H+](CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccc(OC)cc1 ZINC000013738598 563002842 /nfs/dbraw/zinc/00/28/42/563002842.db2.gz RYAABZGBRXWWNM-UHFFFAOYSA-N 1 1 425.485 3.892 1 5 IHBFMO C[N@@H+](CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCc1cccc2ccccc21 ZINC000040393687 563100274 /nfs/dbraw/zinc/10/02/74/563100274.db2.gz WMAHWCXOZKUBEG-UHFFFAOYSA-N 1 1 446.551 3.961 1 5 IHBFMO O=C([C@H]1CCCC[N@@H+]1Cc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000066166185 563159769 /nfs/dbraw/zinc/15/97/69/563159769.db2.gz KYMSQAJQZFABLS-JOCHJYFZSA-N 1 1 442.947 3.952 1 5 IHBFMO O=C([C@H]1CCCC[N@H+]1Cc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000066166185 563159771 /nfs/dbraw/zinc/15/97/71/563159771.db2.gz KYMSQAJQZFABLS-JOCHJYFZSA-N 1 1 442.947 3.952 1 5 IHBFMO O=C([C@@H]1CCCC[N@@H+]1Cc1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000066166875 563159797 /nfs/dbraw/zinc/15/97/97/563159797.db2.gz UAVVWGVYWGLLEB-QFIPXVFZSA-N 1 1 442.947 3.952 1 5 IHBFMO O=C([C@@H]1CCCC[N@H+]1Cc1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000066166875 563159798 /nfs/dbraw/zinc/15/97/98/563159798.db2.gz UAVVWGVYWGLLEB-QFIPXVFZSA-N 1 1 442.947 3.952 1 5 IHBFMO C[N@@H+](Cc1ccc([N+](=O)[O-])cc1)C[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl ZINC000029040360 563072006 /nfs/dbraw/zinc/07/20/06/563072006.db2.gz FIKDRAWYYRUNBG-LJQANCHMSA-N 1 1 436.299 3.513 1 5 IHBFMO CCC(=O)Nc1ccc(C(=O)N2CCC([N@@H+](C)CCc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000026818416 563036855 /nfs/dbraw/zinc/03/68/55/563036855.db2.gz UAXWTOZTCXIQBN-UHFFFAOYSA-N 1 1 438.528 3.722 1 5 IHBFMO O=[N+]([O-])c1ccc(S(=O)(=O)NCCCCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000035190803 563089551 /nfs/dbraw/zinc/08/95/51/563089551.db2.gz KRRTXOQYEGZBNQ-UHFFFAOYSA-N 1 1 434.905 3.967 1 5 IHBFMO C[N@@H+](Cc1ccc([N+](=O)[O-])cc1)C[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl ZINC000029040362 563071982 /nfs/dbraw/zinc/07/19/82/563071982.db2.gz FIKDRAWYYRUNBG-IBGZPJMESA-N 1 1 436.299 3.513 1 5 IHBFMO O=C([C@@H]1CCCC[N@@H+]1Cc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000066166187 563159757 /nfs/dbraw/zinc/15/97/57/563159757.db2.gz KYMSQAJQZFABLS-QFIPXVFZSA-N 1 1 442.947 3.952 1 5 IHBFMO O=C([C@@H]1CCCC[N@H+]1Cc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000066166187 563159759 /nfs/dbraw/zinc/15/97/59/563159759.db2.gz KYMSQAJQZFABLS-QFIPXVFZSA-N 1 1 442.947 3.952 1 5 IHBFMO CS(=O)(=O)N1CC[C@@H](C[N@H+](Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)C1 ZINC000084690576 563176432 /nfs/dbraw/zinc/17/64/32/563176432.db2.gz XDNLRNKGIKYYQK-HNNXBMFYSA-N 1 1 443.978 3.593 1 5 IHBFMO CS(=O)(=O)N1CC[C@@H](C[N@@H+](Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)C1 ZINC000084690576 563176433 /nfs/dbraw/zinc/17/64/33/563176433.db2.gz XDNLRNKGIKYYQK-HNNXBMFYSA-N 1 1 443.978 3.593 1 5 IHBFMO CC[N@@H+](CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1cccc(OC)c1 ZINC000001551098 562922846 /nfs/dbraw/zinc/92/28/46/562922846.db2.gz VCBJKAQWKYWNIC-UHFFFAOYSA-N 1 1 425.485 3.892 1 5 IHBFMO O=[N+]([O-])c1cccc2[nH]c3c(ncnc3N3CC[NH+](CCc4ccc(F)c(F)c4)CC3)c21 ZINC000013559659 562994036 /nfs/dbraw/zinc/99/40/36/562994036.db2.gz FOTDWYFVTJDSLW-UHFFFAOYSA-N 1 1 438.438 3.662 1 5 IHBFMO COc1ccc2[nH]c3c(c2c1)c(C)c1c(NCCC[NH+](CCO)CCO)nccc1c3C ZINC000029546058 563081769 /nfs/dbraw/zinc/08/17/69/563081769.db2.gz IASFTLBWFHWYIA-UHFFFAOYSA-N 1 1 436.556 3.583 1 5 IHBFMO C[N@@H+](CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCc1ccc2ccccc2c1 ZINC000040861906 563108234 /nfs/dbraw/zinc/10/82/34/563108234.db2.gz AHFRNOMKDNFCHT-UHFFFAOYSA-N 1 1 446.551 3.961 1 5 IHBFMO C[NH+]1CCN(c2cc3ncnc(NCCc4ccc(Cl)cc4)c3cc2[N+](=O)[O-])CC1 ZINC000003994910 132268561 /nfs/dbraw/zinc/26/85/61/132268561.db2.gz ZAAADFRBKDKWGO-UHFFFAOYSA-N 1 1 426.908 3.598 1 5 IHBFMO CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CC[NH2+][C@@H](CO)C2)cc1[N+](=O)[O-] ZINC000013863821 563013489 /nfs/dbraw/zinc/01/34/89/563013489.db2.gz UDMVPCPDQWLIDT-XSFOEPMVSA-N 1 1 441.553 3.675 1 5 IHBFMO CCCCn1c(=O)c2cc(NC(=O)C[NH+](C)C)ccc2c2cnc3cc4c(cc3c21)OCO4 ZINC000045496128 563134401 /nfs/dbraw/zinc/13/44/01/563134401.db2.gz FZOFQSPHVMJGPR-UHFFFAOYSA-N 1 1 446.507 3.732 1 5 IHBFMO CCCC[N@@H+](Cc1ccc([N+](=O)[O-])cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040917740 563111558 /nfs/dbraw/zinc/11/15/58/563111558.db2.gz SOYOYZLBGQMLBA-JOCHJYFZSA-N 1 1 445.470 3.655 1 5 IHBFMO CS(=O)(=O)N1CC[C@H](C[N@H+](Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)C1 ZINC000084690575 563176385 /nfs/dbraw/zinc/17/63/85/563176385.db2.gz XDNLRNKGIKYYQK-OAHLLOKOSA-N 1 1 443.978 3.593 1 5 IHBFMO CS(=O)(=O)N1CC[C@H](C[N@@H+](Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)C1 ZINC000084690575 563176387 /nfs/dbraw/zinc/17/63/87/563176387.db2.gz XDNLRNKGIKYYQK-OAHLLOKOSA-N 1 1 443.978 3.593 1 5 IHBFMO CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CC[NH2+][C@H](CO)C2)cc1[N+](=O)[O-] ZINC000013863822 563013492 /nfs/dbraw/zinc/01/34/92/563013492.db2.gz UDMVPCPDQWLIDT-LNENJAERSA-N 1 1 441.553 3.675 1 5 IHBFMO O=[N+]([O-])c1ccc2[nH]c3c(ncnc3N3CC[NH+](CCc4ccc(F)c(F)c4)CC3)c2c1 ZINC000013559650 562993994 /nfs/dbraw/zinc/99/39/94/562993994.db2.gz RYGJKZCQNUAGKW-UHFFFAOYSA-N 1 1 438.438 3.662 1 5 IHBFMO COc1cc2c(cc1NCCC[NH+]1CCOCC1)ncc1c(N)nc3c(C)c(N)ccc3c12 ZINC000014969844 563016545 /nfs/dbraw/zinc/01/65/45/563016545.db2.gz PICVLQXQBLBFNU-UHFFFAOYSA-N 1 1 446.555 3.552 1 5 IHBFMO CCCC[N@@H+](Cc1ccc([N+](=O)[O-])cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040917741 563111579 /nfs/dbraw/zinc/11/15/79/563111579.db2.gz SOYOYZLBGQMLBA-QFIPXVFZSA-N 1 1 445.470 3.655 1 5 IHBFMO O=C(C[NH+]1CCCCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1 ZINC000049784060 563139590 /nfs/dbraw/zinc/13/95/90/563139590.db2.gz WLAAJJZNAFKAMK-UHFFFAOYSA-N 1 1 425.492 3.907 1 5 IHBFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCOc2ccc3c(c2)oc2ncccc2c3=O)c1 ZINC000013781327 563006616 /nfs/dbraw/zinc/00/66/16/563006616.db2.gz NTBGNSLILYZHOK-UHFFFAOYSA-N 1 1 447.491 3.960 1 5 IHBFMO CN(CCCNc1cc[nH+]c2cc(Cl)ccc12)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035190814 563089538 /nfs/dbraw/zinc/08/95/38/563089538.db2.gz ONZFUARHZPKQTF-UHFFFAOYSA-N 1 1 434.905 3.919 1 5 IHBFMO CCCCn1c(=O)c2ccc(NC(=O)C[NH+](C)C)cc2c2cnc3cc4c(cc3c21)OCO4 ZINC000045498527 563134709 /nfs/dbraw/zinc/13/47/09/563134709.db2.gz DFAQXQVGLQNYKH-UHFFFAOYSA-N 1 1 446.507 3.732 1 5 IHBFMO O=C([C@H]1CCCC[N@@H+]1Cc1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000066166874 563159777 /nfs/dbraw/zinc/15/97/77/563159777.db2.gz UAVVWGVYWGLLEB-JOCHJYFZSA-N 1 1 442.947 3.952 1 5 IHBFMO O=C([C@H]1CCCC[N@H+]1Cc1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000066166874 563159779 /nfs/dbraw/zinc/15/97/79/563159779.db2.gz UAVVWGVYWGLLEB-JOCHJYFZSA-N 1 1 442.947 3.952 1 5 IHBFMO