smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[N+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@@H]1C[C@H]([C@H]3[C@H]5O)[C@H](CC)[C@@H]2O ZINC000103163680 205639813 /nfs/dbraw/zinc/63/98/13/205639813.db2.gz LCYPYTJALPJIBU-OBQLIKNRSA-N 1 0 383.556 2.869 40 5 GFBBRO Cc1ccc2[nH]cc(CC[NH2+][C@@H]3CC(=O)N(c4cccc([N+](=O)[O-])c4)C3=O)c2c1 ZINC000105331230 534372913 /nfs/dbraw/zinc/37/29/13/534372913.db2.gz FOYGEQITFDUTSM-LJQANCHMSA-N 1 0 392.415 2.849 40 5 GFBBRO COc1ccc(C(=O)N2CC[C@H]([N@@H+]3CCc4ccccc4C3)C2)cc1[N+](=O)[O-] ZINC000408609763 533311085 /nfs/dbraw/zinc/31/10/85/533311085.db2.gz OQZGCABUBJDGGG-SFHVURJKSA-N 1 0 381.432 2.876 40 5 GFBBRO CC[N@@H+]1CC[C@@](O)(c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000001652668 570326325 /nfs/dbraw/zinc/32/63/25/570326325.db2.gz XVBUSJRKIWVZEM-AZUAARDMSA-N 1 0 399.403 2.915 40 5 GFBBRO O=C1C[C@H]([NH2+]CCc2c[nH]c3ccccc23)C(=O)N1c1ccccc1[N+](=O)[O-] ZINC000017077347 570926122 /nfs/dbraw/zinc/92/61/22/570926122.db2.gz VNZCAJPIUNJFFG-INIZCTEOSA-N 1 0 378.388 2.540 40 5 GFBBRO O=[N+]([O-])c1cccc(S(=O)(=O)NCc2ccccc2C[NH+]2CCCC2)c1 ZINC000176374799 570430504 /nfs/dbraw/zinc/43/05/04/570430504.db2.gz VQWXJZUEIHTJSA-UHFFFAOYSA-N 1 0 375.450 2.669 40 5 GFBBRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000015335975 570898543 /nfs/dbraw/zinc/89/85/43/570898543.db2.gz GYZYYWBOOJTNAY-UHFFFAOYSA-N 1 0 389.477 2.978 40 5 GFBBRO Cc1cc([N+](=O)[O-])ccc1N1C(=O)C[C@H]([NH2+]CCc2c[nH]c3ccccc23)C1=O ZINC000101319456 231010483 /nfs/dbraw/zinc/01/04/83/231010483.db2.gz DGOKSOVNQAFOMO-SFHVURJKSA-N 1 0 392.415 2.849 40 5 GFBBRO O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CC[C@@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000408604942 231075963 /nfs/dbraw/zinc/07/59/63/231075963.db2.gz FZECZRRVBPRFIE-QGZVFWFLSA-N 1 0 396.403 2.776 40 5 GFBBRO O=C1C[C@@H]([NH2+]CCc2c[nH]c3ccccc23)C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000014671966 570321328 /nfs/dbraw/zinc/32/13/28/570321328.db2.gz LCUYYPCBDKOEBJ-GOSISDBHSA-N 1 0 378.388 2.540 40 5 GFBBRO O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1 ZINC000015335970 570898665 /nfs/dbraw/zinc/89/86/65/570898665.db2.gz WSCCHHODRSVELW-UHFFFAOYSA-N 1 0 375.450 2.669 40 5 GFBBRO O=[N+]([O-])c1ccc(N2NC3(CC[NH+](Cc4ccccc4)CC3)NC2=S)cc1 ZINC000225350070 206043419 /nfs/dbraw/zinc/04/34/19/206043419.db2.gz VIDDIWHDNPMQGZ-UHFFFAOYSA-N 1 0 383.477 2.786 40 5 GFBBRO CC(C)[C@H](c1nnnn1C(C)(C)C)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000057669700 570367164 /nfs/dbraw/zinc/36/71/64/570367164.db2.gz QMUSXZSEOGNOTM-QGZVFWFLSA-N 1 0 387.488 2.856 40 5 GFBBRO Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CC[NH2+]CC3)c([N+](=O)[O-])c2)c1 ZINC000020154326 207180751 /nfs/dbraw/zinc/18/07/51/207180751.db2.gz QHPLQHNJWJKTOD-UHFFFAOYSA-N 1 0 384.436 2.639 40 5 GFBBRO O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CC[C@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000408604941 231076414 /nfs/dbraw/zinc/07/64/14/231076414.db2.gz FZECZRRVBPRFIE-KRWDZBQOSA-N 1 0 396.403 2.776 40 5 GFBBRO O=C(O[C@H]1C[NH+]2CCC1CC2)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000020436446 207190957 /nfs/dbraw/zinc/19/09/57/207190957.db2.gz BAJJGCSBDKBRIY-KRWDZBQOSA-N 1 0 394.859 2.601 40 5 GFBBRO O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@@H](C[NH+]1CCCC1)c1ccccc1 ZINC000030004425 206303864 /nfs/dbraw/zinc/30/38/64/206303864.db2.gz PYNCWUSAPJIGMN-INIZCTEOSA-N 1 0 375.450 2.710 40 5 GFBBRO O=[N+]([O-])c1ccc(S(=O)(=O)NCc2cccc(C[NH+]3CCCC3)c2)cc1 ZINC000026843020 207319051 /nfs/dbraw/zinc/31/90/51/207319051.db2.gz LSNZQGLAKOQGKT-UHFFFAOYSA-N 1 0 375.450 2.669 40 5 GFBBRO O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccccc1C[NH+]1CCCC1 ZINC000031075273 207379243 /nfs/dbraw/zinc/37/92/43/207379243.db2.gz JXORWYNCASZDNB-UHFFFAOYSA-N 1 0 375.450 2.669 40 5 GFBBRO O=C1[C@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@H]1c3ccccc3[C@@H]2c2cccc[n+]21 ZINC000005121006 570420785 /nfs/dbraw/zinc/42/07/85/570420785.db2.gz JCTUCAGLAIGLLS-MXEMCNAFSA-N 1 0 398.398 2.736 40 5 GFBBRO C[NH+](C)CCCNC(=O)c1cn2c(ccc3sc4ccccc4c(=O)c32)n1 ZINC000001645602 206389063 /nfs/dbraw/zinc/38/90/63/206389063.db2.gz VPBDEASCVVRRKT-UHFFFAOYSA-N 1 0 380.473 2.744 40 5 GFBBRO COc1cc(OCC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)ccc1[N+](=O)[O-] ZINC000070782846 570302598 /nfs/dbraw/zinc/30/25/98/570302598.db2.gz IEOXBRFHIYKPQA-UHFFFAOYSA-N 1 0 399.447 2.894 40 5 GFBBRO O=[N+]([O-])c1cccc(S(=O)(=O)NCc2cccc(C[NH+]3CCCC3)c2)c1 ZINC000224609397 211866660 /nfs/dbraw/zinc/86/66/60/211866660.db2.gz HFQDIJCQRRVGLV-UHFFFAOYSA-N 1 0 375.450 2.669 40 5 GFBBRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1cccc(C[NH+]2CCCC2)c1 ZINC000026843002 570439432 /nfs/dbraw/zinc/43/94/32/570439432.db2.gz XXBJUKXTESCJTK-UHFFFAOYSA-N 1 0 389.477 2.978 40 5 GFBBRO C[N+]12CCCC[C@H]1[C@@H](COC(=O)c1ccc(N3C(=O)C=CC3=O)cc1)CCC2 ZINC000004028613 570613453 /nfs/dbraw/zinc/61/34/53/570613453.db2.gz CWEYTWAYKGMFDH-HJZDTSKPSA-N 1 0 383.468 2.682 40 5 GFBBRO CC[N@@H+]1CC[C@](O)(c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000005845852 570796841 /nfs/dbraw/zinc/79/68/41/570796841.db2.gz XVBUSJRKIWVZEM-ICSRJNTNSA-N 1 0 399.403 2.915 40 5 GFBBRO COc1cc(OCC(=O)NCc2cccc(C[NH+]3CCCC3)c2)ccc1[N+](=O)[O-] ZINC000068855619 211033952 /nfs/dbraw/zinc/03/39/52/211033952.db2.gz YXTNCQMENNUCRR-UHFFFAOYSA-N 1 0 399.447 2.894 40 5 GFBBRO [NH3+]CCNc1ccc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000005027393 220813778 /nfs/dbraw/zinc/81/37/78/220813778.db2.gz RZBZHSGEOIIZNO-UHFFFAOYSA-N 1 0 379.760 2.779 40 5 GFBBRO CC[NH+](CC)C[C@H](C)NC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)o1 ZINC000002781145 212062275 /nfs/dbraw/zinc/06/22/75/212062275.db2.gz WEOXRSGUJAZWCK-LBPRGKRZSA-N 1 0 377.445 2.510 40 5 GFBBRO C[NH+](C)CCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)cc(-c2ccccn2)n1 ZINC000329055460 209159730 /nfs/dbraw/zinc/15/97/30/209159730.db2.gz VOMLKWXZZHHSKY-UHFFFAOYSA-N 1 0 393.451 2.976 40 5 GFBBRO O=C1C[C@H]([NH2+]CCc2c[nH]c3ccccc23)C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000101319306 231010468 /nfs/dbraw/zinc/01/04/68/231010468.db2.gz SXEAYFJKNXYJAB-SFHVURJKSA-N 1 0 378.388 2.540 40 5 GFBBRO CC[NH+](CC)CCn1ncc(Sc2cc([N+](=O)[O-])ccc2N)c(Cl)c1=O ZINC000005499405 570442960 /nfs/dbraw/zinc/44/29/60/570442960.db2.gz BLQMUCHBUHZSAH-UHFFFAOYSA-N 1 0 397.888 2.880 40 5 GFBBRO Cc1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1[N+](=O)[O-] ZINC000015336071 221334715 /nfs/dbraw/zinc/33/47/15/221334715.db2.gz ARALHFKJPYIRPS-UHFFFAOYSA-N 1 0 389.477 2.978 40 5 GFBBRO C[NH+](C)CCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)cc(-c2ccncc2)n1 ZINC000328961079 212090214 /nfs/dbraw/zinc/09/02/14/212090214.db2.gz BBGUYIMCXCDWKC-UHFFFAOYSA-N 1 0 393.451 2.976 40 5 GFBBRO O=C1[C@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@@H]1c3ccccc3[C@H]2c2cccc[n+]21 ZINC000005121005 570420727 /nfs/dbraw/zinc/42/07/27/570420727.db2.gz JCTUCAGLAIGLLS-WOZUAGRISA-N 1 0 398.398 2.736 40 5 GFBBRO O=C1C[C@@H]([NH2+]CCc2c[nH]c3ccccc23)C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000014671970 570320858 /nfs/dbraw/zinc/32/08/58/570320858.db2.gz SXEAYFJKNXYJAB-GOSISDBHSA-N 1 0 378.388 2.540 40 5 GFBBRO CC(C)[C@@H](c1nnnn1C(C)(C)C)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000057669698 570367180 /nfs/dbraw/zinc/36/71/80/570367180.db2.gz QMUSXZSEOGNOTM-KRWDZBQOSA-N 1 0 387.488 2.856 40 5 GFBBRO C[NH+](C)CCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)cc(C(F)(F)F)n1 ZINC000329008086 203768839 /nfs/dbraw/zinc/76/88/39/203768839.db2.gz LORBRLKLWGMJJW-UHFFFAOYSA-N 1 0 384.362 2.933 40 5 GFBBRO COc1cc(OCC(=O)NCc2ccccc2C[NH+]2CCCC2)ccc1[N+](=O)[O-] ZINC000070787374 205278443 /nfs/dbraw/zinc/27/84/43/205278443.db2.gz MUDCYOVXOAHOOS-UHFFFAOYSA-N 1 0 399.447 2.894 40 5 GFBBRO O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1cccc(C[NH+]2CCCC2)c1 ZINC000224608982 206023776 /nfs/dbraw/zinc/02/37/76/206023776.db2.gz BPFRPWHOKHIFHL-UHFFFAOYSA-N 1 0 375.450 2.669 40 5 GFBBRO O=C1C[C@@H]([NH2+]CCc2c[nH]c3ccccc23)C(=O)N1c1ccccc1[N+](=O)[O-] ZINC000104015317 231015462 /nfs/dbraw/zinc/01/54/62/231015462.db2.gz VNZCAJPIUNJFFG-MRXNPFEDSA-N 1 0 378.388 2.540 40 5 GFBBRO C[N+]1(C)CCc2cc3c(cc2[C@@H]1[C@H]1OC(=O)c2c1ccc1c2OCO1)OCO3 ZINC000000629249 203840663 /nfs/dbraw/zinc/84/06/63/203840663.db2.gz WDIQXKYUSINZME-MOPGFXCFSA-N 1 0 382.392 2.729 40 5 in-vitro GFBBRO Cc1ccc(N2C(=O)C[C@H]([NH2+]CCc3c[nH]c4ccccc34)C2=O)cc1[N+](=O)[O-] ZINC000038613520 230926735 /nfs/dbraw/zinc/92/67/35/230926735.db2.gz IMPLQOLSCHQNEI-SFHVURJKSA-N 1 0 392.415 2.849 40 5 GFBBRO C[C@]1(CCCOc2ccc([N+](=O)[O-])cc2)NC(=[NH2+])NC(=N)N1c1ccccc1 ZINC000001703068 206390311 /nfs/dbraw/zinc/39/03/11/206390311.db2.gz PERMMSGRHQHRCH-IBGZPJMESA-N 1 0 382.424 2.620 40 5 GFBBRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ccccc1C[NH+]1CCCC1 ZINC000031075267 207379656 /nfs/dbraw/zinc/37/96/56/207379656.db2.gz SXODCLYVPAPXFD-UHFFFAOYSA-N 1 0 389.477 2.978 40 5 GFBBRO Cc1c(Nc2cc(-c3ccccc3)nc(NCC[NH+](C)C)n2)cccc1[N+](=O)[O-] ZINC000328980822 206238747 /nfs/dbraw/zinc/23/87/47/206238747.db2.gz GPUVTHGVPPDQCM-UHFFFAOYSA-N 1 0 392.463 2.921 40 5 GFBBRO C[NH+](C)CCCn1ccc2nc3ccn(Cc4ccccc4)c(=O)c3cc2c1=O ZINC000040398764 210786852 /nfs/dbraw/zinc/78/68/52/210786852.db2.gz YKBMYWFEDHILGA-UHFFFAOYSA-N 1 0 388.471 2.711 40 5 GFBBRO COc1ccc(C(=O)N2CC[C@@H]([N@@H+]3CCc4ccccc4C3)C2)cc1[N+](=O)[O-] ZINC000408609761 533310740 /nfs/dbraw/zinc/31/07/40/533310740.db2.gz OQZGCABUBJDGGG-GOSISDBHSA-N 1 0 381.432 2.876 40 5 GFBBRO C[N+]1(C)[C@H]2C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)CC[C@@]13O[C@@H]23 ZINC000584577027 570412370 /nfs/dbraw/zinc/41/23/70/570412370.db2.gz TXXMKOOPETWNIO-IHHFWDAISA-N 1 0 392.522 2.695 40 5 GFBBRO O=C(Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1)c1ccc(Br)o1 ZINC000020154207 551115595 /nfs/dbraw/zinc/11/55/95/551115595.db2.gz TUZJBKRFNZMWEP-UHFFFAOYSA-N 1 0 395.213 2.612 40 5 GFBBRO CCCC[NH2+]CC(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001565811 209332452 /nfs/dbraw/zinc/33/24/52/209332452.db2.gz HLDJRGGYFRAJEN-UHFFFAOYSA-N 1 0 391.449 2.756 40 5 GFBBRO O=C(O[C@@H]1C[NH+]2CCC1CC2)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000020436442 210333454 /nfs/dbraw/zinc/33/34/54/210333454.db2.gz BAJJGCSBDKBRIY-QGZVFWFLSA-N 1 0 394.859 2.601 40 5 GFBBRO C[N+]12CCCC[C@@H]1[C@H](COC(=O)c1ccc(N3C(=O)C=CC3=O)cc1)CCC2 ZINC000004424725 570629441 /nfs/dbraw/zinc/62/94/41/570629441.db2.gz CWEYTWAYKGMFDH-XMAXTCPOSA-N 1 0 383.468 2.682 40 5 GFBBRO Cc1ccc(S(=O)(=O)NCc2cccc(C[NH+]3CCCC3)c2)cc1[N+](=O)[O-] ZINC000224609050 570501656 /nfs/dbraw/zinc/50/16/56/570501656.db2.gz SXUIZWZRBXLUFN-UHFFFAOYSA-N 1 0 389.477 2.978 40 5 GFBBRO C[NH+](C)CCn1ccc2nc3ccn(CCc4ccccc4)c(=O)c3cc2c1=O ZINC000040398826 570602489 /nfs/dbraw/zinc/60/24/89/570602489.db2.gz QTEJEUWOSTVPHO-UHFFFAOYSA-N 1 0 388.471 2.516 40 5 GFBBRO O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000015335979 221335326 /nfs/dbraw/zinc/33/53/26/221335326.db2.gz IZEMQVAPRFCYMN-UHFFFAOYSA-N 1 0 375.450 2.669 40 5 GFBBRO Cc1ccc2[nH]cc(CC[NH2+][C@H]3CC(=O)N(c4cccc([N+](=O)[O-])c4)C3=O)c2c1 ZINC000017080107 570927060 /nfs/dbraw/zinc/92/70/60/570927060.db2.gz FOYGEQITFDUTSM-IBGZPJMESA-N 1 0 392.415 2.849 40 5 GFBBRO Cc1c(Nc2cc(C(F)(F)F)nc(NCCC[NH+](C)C)n2)cccc1[N+](=O)[O-] ZINC000329008067 212092755 /nfs/dbraw/zinc/09/27/55/212092755.db2.gz LNZWFNBQRAIOAX-UHFFFAOYSA-N 1 0 398.389 2.663 40 5 GFBBRO O=C1C[C@H]([NH2+]CCc2c[nH]c3ccccc23)C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000101319302 231010476 /nfs/dbraw/zinc/01/04/76/231010476.db2.gz LCUYYPCBDKOEBJ-SFHVURJKSA-N 1 0 378.388 2.540 40 5 GFBBRO CCCC[N+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@@H]3[C@@H]5O)[C@H](CC)[C@H]2O ZINC000038141324 212160964 /nfs/dbraw/zinc/16/09/64/212160964.db2.gz LCYPYTJALPJIBU-IYMQNLQSSA-N 1 0 383.556 2.869 40 5 GFBBRO O=[N+]([O-])c1cccc(S(=O)(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c1 ZINC000044871817 570978308 /nfs/dbraw/zinc/97/83/08/570978308.db2.gz AJPZMECQRQSGMM-UHFFFAOYSA-N 1 0 375.450 2.669 40 5 GFBBRO