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-])c1ccc2ccc(N3CCC[C@]4(CC[N@@H+]4Cc4cccc(F)c4)C3)nc2c1 ZINC001164994968 722197172 /nfs/dbraw/zinc/19/71/72/722197172.db2.gz RCUMESKHCVTZDF-QHCPKHFHSA-N 1 0 406.461 4.527 20 5 HJBDRO Clc1ccc2ccc3ccc(N4CC[C@H]5[C@H]4CC[N@@H+]5Cc4cccnc4)nc3c2n1 ZINC001164725064 720389536 /nfs/dbraw/zinc/38/95/36/720389536.db2.gz LNEFWZDLAOUUCW-VQTJNVASSA-N 1 0 415.928 4.685 20 5 HJBDRO O=[N+]([O-])c1cc(F)c(Oc2ccnc(Cl)c2)cc1N1CC[NH+](C2CCCC2)CC1 ZINC001165027954 721856367 /nfs/dbraw/zinc/85/63/67/721856367.db2.gz DQUDWJFRSBAFFX-UHFFFAOYSA-N 1 0 420.872 4.639 20 5 HJBDRO C[NH+](C)CC1CCN(C(F)(F)c2cnc(Cl)c(-c3cccc([N+](=O)[O-])c3)c2)CC1 ZINC001165042370 721951712 /nfs/dbraw/zinc/95/17/12/721951712.db2.gz LYZCIKZGNRTTQJ-UHFFFAOYSA-N 1 0 424.879 4.633 20 5 HJBDRO O=[N+]([O-])c1cccc2nc(N3CCC[C@]4(CC[N@@H+]4Cc4cccc(F)c4)C3)ccc21 ZINC001164994948 722198823 /nfs/dbraw/zinc/19/88/23/722198823.db2.gz QZCSCALMAQHEJO-QHCPKHFHSA-N 1 0 406.461 4.527 20 5 HJBDRO Cc1nc(C[N@@H+]2CCCC23CCN(c2ccc4cccc([N+](=O)[O-])c4n2)CC3)cs1 ZINC001164692522 719807944 /nfs/dbraw/zinc/80/79/44/719807944.db2.gz ISNPYXXCBAJPLA-UHFFFAOYSA-N 1 0 423.542 4.543 20 5 HJBDRO Clc1ccc2ccc3ccc(N4CC[C@H]5[C@@H]4CC[N@@H+]5Cc4cccnc4)nc3c2n1 ZINC001164725062 720390090 /nfs/dbraw/zinc/39/00/90/720390090.db2.gz LNEFWZDLAOUUCW-PMACEKPBSA-N 1 0 415.928 4.685 20 5 HJBDRO Clc1ccc2ccc3ccc(N4CC[C@@H]5[C@H]4CC[N@@H+]5Cc4cccnc4)nc3c2n1 ZINC001164725065 720390345 /nfs/dbraw/zinc/39/03/45/720390345.db2.gz LNEFWZDLAOUUCW-WOJBJXKFSA-N 1 0 415.928 4.685 20 5 HJBDRO CN(CC1CC[NH+](C)CC1)C(F)(F)c1cnc(Cl)c(-c2cccc([N+](=O)[O-])c2)c1 ZINC001165043728 721939401 /nfs/dbraw/zinc/93/94/01/721939401.db2.gz DCYJCAFYHGWMMH-UHFFFAOYSA-N 1 0 424.879 4.633 20 5 HJBDRO Cc1ccc(C[NH+]2CCC3(CCN(c4nccc(Cl)c4[N+](=O)[O-])CC3)CC2)cc1 ZINC001164770290 721041871 /nfs/dbraw/zinc/04/18/71/721041871.db2.gz XOAQGTDPRVNKJG-UHFFFAOYSA-N 1 0 414.937 4.834 20 5 HJBDRO O=[N+]([O-])c1cc(-c2ccc(N3CCCC[C@@H]3CC[NH+]3CCCC3)nn2)ccc1Cl ZINC001165050130 721977823 /nfs/dbraw/zinc/97/78/23/721977823.db2.gz UVMGJKVDJYXQHP-QGZVFWFLSA-N 1 0 415.925 4.550 20 5 HJBDRO O=[N+]([O-])c1cc2ccccc2nc1N1CCC[C@@]2(CC[N@@H+]2Cc2cccc(F)c2)C1 ZINC001164997263 722204614 /nfs/dbraw/zinc/20/46/14/722204614.db2.gz XVHGCHFRFILJGL-HSZRJFAPSA-N 1 0 406.461 4.527 20 5 HJBDRO O=[N+]([O-])c1cccc2ccc(N3CCC[C@@]4(CC[N@@H+]4Cc4cccc(F)c4)C3)nc21 ZINC001164994609 722198127 /nfs/dbraw/zinc/19/81/27/722198127.db2.gz OIZOESVGRSYPBZ-HSZRJFAPSA-N 1 0 406.461 4.527 20 5 HJBDRO O=[N+]([O-])c1cnc(N2CCC[C@@]3(CC[N@@H+]3Cc3cccc(F)c3)C2)c2ccccc21 ZINC001164992851 722198474 /nfs/dbraw/zinc/19/84/74/722198474.db2.gz BFVHYBXOZNXDHG-HSZRJFAPSA-N 1 0 406.461 4.527 20 5 HJBDRO C[NH+](C)CC1CCN(c2nc3ccccc3cc2COc2ccccc2[N+](=O)[O-])CC1 ZINC001165042636 721951328 /nfs/dbraw/zinc/95/13/28/721951328.db2.gz PIWZYDLLSOATAG-UHFFFAOYSA-N 1 0 420.513 4.500 20 5 HJBDRO O=[N+]([O-])c1cnc(N2CCC[C@]3(CC[N@@H+]3Cc3cccc(F)c3)C2)c2ccccc21 ZINC001164992852 722198353 /nfs/dbraw/zinc/19/83/53/722198353.db2.gz BFVHYBXOZNXDHG-QHCPKHFHSA-N 1 0 406.461 4.527 20 5 HJBDRO Cc1nc(C[N@@H+]2CCCC23CCN(c2nccc4cc([N+](=O)[O-])ccc42)CC3)cs1 ZINC001164702488 719816742 /nfs/dbraw/zinc/81/67/42/719816742.db2.gz RNGKICYKGRTZTJ-UHFFFAOYSA-N 1 0 423.542 4.543 20 5 HJBDRO Clc1ccc2ccc3ccc(N4CC[C@@H]5[C@@H]4CC[N@@H+]5Cc4cccnc4)nc3c2n1 ZINC001164725063 720389742 /nfs/dbraw/zinc/38/97/42/720389742.db2.gz LNEFWZDLAOUUCW-UXHICEINSA-N 1 0 415.928 4.685 20 5 HJBDRO c1cncc(C[N@@H+]2CCC3(C2)CCN(c2ccc4ccc5cccnc5c4n2)CC3)c1 ZINC001164952047 722015321 /nfs/dbraw/zinc/01/53/21/722015321.db2.gz GOBSCXVJFSOHLP-UHFFFAOYSA-N 1 0 409.537 4.671 20 5 HJBDRO O=[N+]([O-])c1ccc2ccc(N3CCC[C@@]4(CC[N@@H+]4Cc4cccc(F)c4)C3)nc2c1 ZINC001164994966 722197402 /nfs/dbraw/zinc/19/74/02/722197402.db2.gz RCUMESKHCVTZDF-HSZRJFAPSA-N 1 0 406.461 4.527 20 5 HJBDRO O=[N+]([O-])c1cccc2nc(N3CCC[C@@]4(CC[N@@H+]4Cc4cccc(F)c4)C3)ccc21 ZINC001164994947 722199239 /nfs/dbraw/zinc/19/92/39/722199239.db2.gz QZCSCALMAQHEJO-HSZRJFAPSA-N 1 0 406.461 4.527 20 5 HJBDRO Cc1nc(C[N@@H+]2CCCC23CCN(c2ccc4c(cccc4[N+](=O)[O-])n2)CC3)cs1 ZINC001164694464 719807935 /nfs/dbraw/zinc/80/79/35/719807935.db2.gz YIVJDCVBIRSQGG-UHFFFAOYSA-N 1 0 423.542 4.543 20 5 HJBDRO C[N@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3ccc4ccc5cccnc5c4n3)C[C@@H]21 ZINC001165025562 721806067 /nfs/dbraw/zinc/80/60/67/721806067.db2.gz OULGEEBSTXTYHJ-YFNKSVMNSA-N 1 0 423.564 4.915 20 5 HJBDRO O=[N+]([O-])c1cccc2ccc(N3CCC[C@]4(CC[N@@H+]4Cc4cccc(F)c4)C3)nc21 ZINC001164994611 722198439 /nfs/dbraw/zinc/19/84/39/722198439.db2.gz OIZOESVGRSYPBZ-QHCPKHFHSA-N 1 0 406.461 4.527 20 5 HJBDRO Cc1nc(C[N@@H+]2CCCC23CCN(c2ccc4ccc([N+](=O)[O-])cc4n2)CC3)cs1 ZINC001164693899 719807501 /nfs/dbraw/zinc/80/75/01/719807501.db2.gz SCYCRWAWCUXFAC-UHFFFAOYSA-N 1 0 423.542 4.543 20 5 HJBDRO CN(CC1CC[NH+](C)CC1)c1nc2ccccc2cc1COc1ccccc1[N+](=O)[O-] ZINC001165043704 721939035 /nfs/dbraw/zinc/93/90/35/721939035.db2.gz CHERRQZQRPDALS-UHFFFAOYSA-N 1 0 420.513 4.500 20 5 HJBDRO [NH3+]C1CC2(C1)CCN(C(F)(F)c1cnc(Cl)c(-c3cccc([N+](=O)[O-])c3)c1)CC2 ZINC001164386998 718802503 /nfs/dbraw/zinc/80/25/03/718802503.db2.gz IOPNBKWIIRADPT-UHFFFAOYSA-N 1 0 422.863 4.563 20 5 HJBDRO Cc1nc(C[N@@H+]2CCCC23CCN(c2ncc([N+](=O)[O-])c4ccccc42)CC3)cs1 ZINC001164694036 719807630 /nfs/dbraw/zinc/80/76/30/719807630.db2.gz UCFYCQRAOAVNFR-UHFFFAOYSA-N 1 0 423.542 4.543 20 5 HJBDRO C[N@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3ccc4ccc5cccnc5c4n3)C[C@H]21 ZINC001165025558 721806244 /nfs/dbraw/zinc/80/62/44/721806244.db2.gz OULGEEBSTXTYHJ-GMKZXUHWSA-N 1 0 423.564 4.915 20 5 HJBDRO CC[NH+](CC)C1CCN(c2cc(Oc3ccnc(Cl)c3)c(F)cc2[N+](=O)[O-])CC1 ZINC001165054348 722002948 /nfs/dbraw/zinc/00/29/48/722002948.db2.gz YVXAHJLJQZVPCA-UHFFFAOYSA-N 1 0 422.888 4.885 20 5 HJBDRO O=[N+]([O-])c1cc2ccccc2nc1N1CCC[C@]2(CC[N@@H+]2Cc2cccc(F)c2)C1 ZINC001164997264 722204577 /nfs/dbraw/zinc/20/45/77/722204577.db2.gz XVHGCHFRFILJGL-QHCPKHFHSA-N 1 0 406.461 4.527 20 5 HJBDRO O=[N+]([O-])c1cc(-c2ccc(N3CCCC[C@H]3CC[NH+]3CCCC3)nn2)ccc1Cl ZINC001165050129 721977819 /nfs/dbraw/zinc/97/78/19/721977819.db2.gz UVMGJKVDJYXQHP-KRWDZBQOSA-N 1 0 415.925 4.550 20 5 HJBDRO Cc1nc(C[N@@H+]2CCCC23CCN(c2nc4ccccc4cc2[N+](=O)[O-])CC3)cs1 ZINC001164691539 719811017 /nfs/dbraw/zinc/81/10/17/719811017.db2.gz GPCKCFYIFIADQW-UHFFFAOYSA-N 1 0 423.542 4.543 20 5 HJBDRO O=[N+]([O-])c1ccc2c(ccnc2N2CCC[C@@]3(CC[N@@H+]3Cc3cccc(F)c3)C2)c1 ZINC001164996586 722212926 /nfs/dbraw/zinc/21/29/26/722212926.db2.gz ODONAAJIYJNDID-HSZRJFAPSA-N 1 0 406.461 4.527 20 5 HJBDRO Cc1nc(C[N@@H+]2CCCC23CCN(c2nccc4ccc([N+](=O)[O-])cc42)CC3)cs1 ZINC001164693828 719812747 /nfs/dbraw/zinc/81/27/47/719812747.db2.gz YWXCLNMVFPWUKN-UHFFFAOYSA-N 1 0 423.542 4.543 20 5 HJBDRO O=[N+]([O-])c1ccc2c(ccnc2N2CCC[C@]3(CC[N@@H+]3Cc3cccc(F)c3)C2)c1 ZINC001164996587 722213195 /nfs/dbraw/zinc/21/31/95/722213195.db2.gz ODONAAJIYJNDID-QHCPKHFHSA-N 1 0 406.461 4.527 20 5 HJBDRO Cc1ccc(C[NH+]2CCC3(CCN(c4cc([N+](=O)[O-])c5cc[nH]c5n4)CC3)CC2)cc1 ZINC001164759453 721045124 /nfs/dbraw/zinc/04/51/24/721045124.db2.gz MMYPOXXFSSMPTE-UHFFFAOYSA-N 1 0 419.529 4.662 20 5 HJBDRO C[N@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2CN(c3ccc4ccc5cccnc5c4n3)C[C@H]21 ZINC001165025561 721806147 /nfs/dbraw/zinc/80/61/47/721806147.db2.gz OULGEEBSTXTYHJ-QPTUXGOLSA-N 1 0 423.564 4.915 20 5 HJBDRO C[N@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2CN(c3ccc4ccc5cccnc5c4n3)C[C@@H]21 ZINC001165025560 721806234 /nfs/dbraw/zinc/80/62/34/721806234.db2.gz OULGEEBSTXTYHJ-OEMFJLHTSA-N 1 0 423.564 4.915 20 5 HJBDRO