smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([N-]c1ccc(C(F)(F)F)cc1Cl)c1ccc([N+](=O)[O-])o1 ZINC000004869334 563992155 /nfs/dbraw/zinc/99/21/55/563992155.db2.gz RIEPNVIJQQQZKM-UHFFFAOYSA-N -1 3 334.637 4.112 50 5 EIBAHM Cc1onc(-c2ccccc2)c1C(=O)[N-]c1ccc(C)cc1[N+](=O)[O-] ZINC000004902146 563992332 /nfs/dbraw/zinc/99/23/32/563992332.db2.gz JDCMWPBTTTXWAN-UHFFFAOYSA-N -1 3 337.335 4.119 50 5 EIBAHM C[C@H](Sc1ccc([N+](=O)[O-])cc1)c1nnc(-c2ccccc2[O-])o1 ZINC000032891552 202239521 /nfs/dbraw/zinc/23/95/21/202239521.db2.gz DRAWXCVJLTVYIN-JTQLQIEISA-N -1 3 343.364 4.204 50 5 EIBAHM O=C([N-]c1nc(-c2ccc(Cl)cc2)cs1)c1ccc([N+](=O)[O-])o1 ZINC000002999119 527498056 /nfs/dbraw/zinc/49/80/56/527498056.db2.gz GRBQJKOGEWERKN-UHFFFAOYSA-N -1 3 349.755 4.217 50 5 EIBAHM O=C(c1ccccc1)c1ccc(Nc2cccc([O-])c2)c([N+](=O)[O-])c1 ZINC000033575833 202266421 /nfs/dbraw/zinc/26/64/21/202266421.db2.gz OEVQCBFHLJHPKX-UHFFFAOYSA-N -1 3 334.331 4.275 50 5 EIBAHM O=C([N-]c1ccc2oc(-c3ccccc3)nc2c1)c1ccc([N+](=O)[O-])o1 ZINC000000432459 563999295 /nfs/dbraw/zinc/99/92/95/563999295.db2.gz OYVSTKKAFQFZIE-UHFFFAOYSA-N -1 3 349.302 4.248 50 5 EIBAHM Cc1ccc2sc([N-]C(=O)c3ccc([N+](=O)[O-])s3)nc2c1C ZINC000004275349 210158153 /nfs/dbraw/zinc/15/81/53/210158153.db2.gz QCVAIEVSANNALK-UHFFFAOYSA-N -1 3 333.394 4.135 50 5 EIBAHM O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1ccc([O-])cc1 ZINC000003510600 564158619 /nfs/dbraw/zinc/15/86/19/564158619.db2.gz DTNXJHPSYJRKFL-UHFFFAOYSA-N -1 3 346.338 4.009 50 5 EIBAHM O=C([N-]c1nc(-c2cccs2)cs1)c1ccc([N+](=O)[O-])s1 ZINC000003187590 564155801 /nfs/dbraw/zinc/15/58/01/564155801.db2.gz OOAMLXJYWWEREO-UHFFFAOYSA-N -1 3 337.407 4.094 50 5 EIBAHM Cc1sc([N-]C(=O)c2ccc([N+](=O)[O-])s2)nc1-c1ccccc1 ZINC000000193683 563988223 /nfs/dbraw/zinc/98/82/23/563988223.db2.gz ROWPVUGDDLIIOA-UHFFFAOYSA-N -1 3 345.405 4.341 50 5 EIBAHM Nc1oc2c3ccccc3ccc2c(=O)c1-c1nc2ccccc2[n-]1 ZINC000005020380 563993798 /nfs/dbraw/zinc/99/37/98/563993798.db2.gz KMICTROTAQCLTE-UHFFFAOYSA-N -1 3 327.343 4.072 50 5 EIBAHM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccccc2)c(C(F)(F)F)c1 ZINC000004115561 564160608 /nfs/dbraw/zinc/16/06/08/564160608.db2.gz BFRXEPDACBYGRZ-UHFFFAOYSA-N -1 3 327.218 4.265 50 5 EIBAHM O=C([N-]c1cc(-c2ccco2)ccc1F)c1ccc(F)cc1[N+](=O)[O-] ZINC000095965124 564142906 /nfs/dbraw/zinc/14/29/06/564142906.db2.gz MZYUTCSRHNPONZ-UHFFFAOYSA-N -1 3 344.273 4.385 50 5 EIBAHM O=C([N-]c1scnc1-c1ccc(F)cc1)c1ccc([N+](=O)[O-])s1 ZINC000069701645 203037954 /nfs/dbraw/zinc/03/79/54/203037954.db2.gz MQWDPTCCCYNIRI-UHFFFAOYSA-N -1 3 349.368 4.171 50 5 EIBAHM O=C([N-]c1ccc([N+](=O)[O-])cc1Cl)c1cc(-c2cccs2)on1 ZINC000006829230 564098999 /nfs/dbraw/zinc/09/89/99/564098999.db2.gz JGRYCKHNKIYHDE-UHFFFAOYSA-N -1 3 349.755 4.217 50 5 EIBAHM O=C(Nc1cccc([O-])c1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1 ZINC000096361329 564146910 /nfs/dbraw/zinc/14/69/10/564146910.db2.gz RLCVEDDXIUINMA-UHFFFAOYSA-N -1 3 349.346 4.296 50 5 EIBAHM O=c1cc(OCc2ccccc2F)cc2oc3ccccc3c([O-])c1-2 ZINC000008515540 564165531 /nfs/dbraw/zinc/16/55/31/564165531.db2.gz IUPPEHWDVVGVOA-UHFFFAOYSA-N -1 3 336.318 4.370 50 5 biogenic EIBAHM O=c1c2ccccc2oc2cc(OCc3ccccc3F)cc([O-])c12 ZINC000008515540 564165532 /nfs/dbraw/zinc/16/55/32/564165532.db2.gz IUPPEHWDVVGVOA-UHFFFAOYSA-N -1 3 336.318 4.370 50 5 biogenic EIBAHM O=c1cc(OCc2cccc(F)c2)cc2oc3ccccc3c([O-])c1-2 ZINC000008519997 564165567 /nfs/dbraw/zinc/16/55/67/564165567.db2.gz RJEJETBPHOQVPS-UHFFFAOYSA-N -1 3 336.318 4.370 50 5 EIBAHM O=c1c2ccccc2oc2cc(OCc3cccc(F)c3)cc([O-])c12 ZINC000008519997 564165568 /nfs/dbraw/zinc/16/55/68/564165568.db2.gz RJEJETBPHOQVPS-UHFFFAOYSA-N -1 3 336.318 4.370 50 5 EIBAHM O=C([N-]c1cc(Cl)cc2cccnc21)c1ccc([N+](=O)[O-])s1 ZINC000032753683 563727216 /nfs/dbraw/zinc/72/72/16/563727216.db2.gz KOALVPAYIXTBOU-UHFFFAOYSA-N -1 3 333.756 4.110 50 5 EIBAHM Cc1cc2sc([N-]C(=O)c3ccc([N+](=O)[O-])s3)nc2c(C)c1 ZINC000000136939 563987010 /nfs/dbraw/zinc/98/70/10/563987010.db2.gz UHHPFQNPZFKRCL-UHFFFAOYSA-N -1 3 333.394 4.135 50 5 EIBAHM Cc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2ccccc2[O-])o1 ZINC000000449896 563999581 /nfs/dbraw/zinc/99/95/81/563999581.db2.gz PTKKSXMXTNDKTE-UHFFFAOYSA-N -1 3 338.319 4.121 50 5 EIBAHM O=C(OCc1nc2ccccc2c2ccccc12)c1ccc([O-])cc1 ZINC000006590457 564092459 /nfs/dbraw/zinc/09/24/59/564092459.db2.gz PHJBIRRIZUGWBH-UHFFFAOYSA-N -1 3 329.355 4.451 50 5 EIBAHM Cc1cc(C)c([N-]C(=O)c2cc([N+](=O)[O-])ccc2Cl)c([N+](=O)[O-])c1 ZINC000004278949 210159158 /nfs/dbraw/zinc/15/91/58/210159158.db2.gz SWMVCYRHDHLISW-UHFFFAOYSA-N -1 3 349.730 4.026 50 5 EIBAHM Cc1cc(C)c([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1 ZINC000104230435 219363420 /nfs/dbraw/zinc/36/34/20/219363420.db2.gz SRITZVYGQGNRCO-UHFFFAOYSA-N -1 3 346.299 4.080 50 5 EIBAHM Cc1cc2sc([N-]C(=O)c3ccc([N+](=O)[O-])o3)nc2cc1Cl ZINC000004842900 210296418 /nfs/dbraw/zinc/29/64/18/210296418.db2.gz OEENCIPZRKHIPE-UHFFFAOYSA-N -1 3 337.744 4.012 50 5 EIBAHM COc1ccc(-c2c3c[nH]nc3nc3c4ccc([O-])cc4oc32)cc1 ZINC000096114869 564092384 /nfs/dbraw/zinc/09/23/84/564092384.db2.gz HYFWOKNQTDHXNN-UHFFFAOYSA-N -1 3 331.331 4.239 50 5 biogenic EIBAHM Cc1cc(C)c([N-]C(=O)c2ccc([N+](=O)[O-])cc2Cl)c([N+](=O)[O-])c1 ZINC000004745476 210267941 /nfs/dbraw/zinc/26/79/41/210267941.db2.gz JZYPROTWYBZVKV-UHFFFAOYSA-N -1 3 349.730 4.026 50 5 EIBAHM O=C([N-]c1cc(Cl)c(Cl)cc1Cl)c1ccc([N+](=O)[O-])o1 ZINC000000345089 563991432 /nfs/dbraw/zinc/99/14/32/563991432.db2.gz OJGDSOJUGPGFLZ-UHFFFAOYSA-N -1 3 335.530 4.400 50 5 EIBAHM Cc1ccc(C)c2sc([N-]C(=O)c3ccc([N+](=O)[O-])s3)nc21 ZINC000002723909 564152204 /nfs/dbraw/zinc/15/22/04/564152204.db2.gz RYUYKQRYKXTTQP-UHFFFAOYSA-N -1 3 333.394 4.135 50 5 EIBAHM COc1ccc([N-]C(=O)c2cc(Cl)sc2Cl)c([N+](=O)[O-])c1 ZINC000004173480 210137960 /nfs/dbraw/zinc/13/79/60/210137960.db2.gz PSGULINIAFFHGR-UHFFFAOYSA-N -1 3 347.179 4.224 50 5 EIBAHM CC[C@H](C)c1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c([O-])c1 ZINC000000450165 563999826 /nfs/dbraw/zinc/99/98/26/563999826.db2.gz JPJCWCKBQCXVJY-RSPDNQDQSA-N -1 3 340.379 4.466 50 5 EIBAHM O=C([N-]c1cccc([N+](=O)[O-])c1)c1cc(-c2ccccc2Cl)on1 ZINC000040086803 213260097 /nfs/dbraw/zinc/26/00/97/213260097.db2.gz VFHCQZPFQRGSSI-UHFFFAOYSA-N -1 3 343.726 4.156 50 5 EIBAHM O=C([N-]c1noc2ccccc21)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000012249928 211330325 /nfs/dbraw/zinc/33/03/25/211330325.db2.gz PIHOJQZCHOAUPS-UHFFFAOYSA-N -1 3 349.302 4.248 50 5 EIBAHM CCOc1ccc([N+](=O)[O-])cc1/C=C/c1ccc2cccc([O-])c2n1 ZINC000004140787 210130981 /nfs/dbraw/zinc/13/09/81/210130981.db2.gz HDJYKSUFZMINBY-VQHVLOKHSA-N -1 3 336.347 4.418 50 5 EIBAHM Cc1cc([N-]C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)no1 ZINC000000342469 563991388 /nfs/dbraw/zinc/99/13/88/563991388.db2.gz TYHNAPYFYUFWPT-UHFFFAOYSA-N -1 3 337.744 4.012 50 5 EIBAHM O=C([N-]c1cc([N+](=O)[O-])ccc1F)c1sccc1SC(F)F ZINC000107103640 564026811 /nfs/dbraw/zinc/02/68/11/564026811.db2.gz PHQOSGNNNSAXPQ-UHFFFAOYSA-N -1 3 348.327 4.362 50 5 EIBAHM O=C([N-]c1nc2ccccc2s1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000001518578 564075828 /nfs/dbraw/zinc/07/58/28/564075828.db2.gz WZZRBKYWMNABNE-UHFFFAOYSA-N -1 3 333.756 4.110 50 5 EIBAHM O=C([N-]c1cc(-c2ccccc2)on1)c1cccc(Cl)c1[N+](=O)[O-] ZINC000095964846 564142877 /nfs/dbraw/zinc/14/28/77/564142877.db2.gz KBKZJGBYONWPDG-UHFFFAOYSA-N -1 3 343.726 4.156 50 5 EIBAHM O=C(OCc1nc2ccccc2c2ccccc12)c1ccc([O-])cc1O ZINC000007814728 210852580 /nfs/dbraw/zinc/85/25/80/210852580.db2.gz GMPOVRFCZWQFSW-UHFFFAOYSA-N -1 3 345.354 4.156 50 5 EIBAHM Cc1c2nc([N-]C(=O)c3ccc([N+](=O)[O-])o3)sc2ccc1Cl ZINC000002723860 564152226 /nfs/dbraw/zinc/15/22/26/564152226.db2.gz LUHDHFVEMGEDRY-UHFFFAOYSA-N -1 3 337.744 4.012 50 5 EIBAHM O=C([N-]c1ccc(Cl)cc1C(F)(F)F)c1ccc([N+](=O)[O-])o1 ZINC000000308342 563990770 /nfs/dbraw/zinc/99/07/70/563990770.db2.gz VKEUMNRLCFKCID-UHFFFAOYSA-N -1 3 334.637 4.112 50 5 EIBAHM O=C([N-]c1cc(C(F)(F)F)ccc1Cl)c1ccc([N+](=O)[O-])o1 ZINC000000216495 563988479 /nfs/dbraw/zinc/98/84/79/563988479.db2.gz SKWYFUCFQJMSRC-UHFFFAOYSA-N -1 3 334.637 4.112 50 5 EIBAHM Cc1cccc(C(=O)[N-]c2ccccc2SC(F)F)c1[N+](=O)[O-] ZINC000009455169 211086316 /nfs/dbraw/zinc/08/63/16/211086316.db2.gz JIYUDHBIYFOWKI-UHFFFAOYSA-N -1 3 338.335 4.470 50 5 EIBAHM O=C([N-]c1nc(-c2ccccc2)cs1)c1ccc([N+](=O)[O-])s1 ZINC000003339644 210012121 /nfs/dbraw/zinc/01/21/21/210012121.db2.gz PJSLBYASXXJDHT-UHFFFAOYSA-N -1 3 331.378 4.032 50 5 EIBAHM C[C@@H](Sc1ccc([N+](=O)[O-])cc1)c1nnc(-c2ccccc2[O-])o1 ZINC000032891551 563782485 /nfs/dbraw/zinc/78/24/85/563782485.db2.gz DRAWXCVJLTVYIN-SNVBAGLBSA-N -1 3 343.364 4.204 50 5 EIBAHM O=C([N-]c1nc2c(ccc3ccccc23)s1)c1ccc([N+](=O)[O-])o1 ZINC000003302123 210001479 /nfs/dbraw/zinc/00/14/79/210001479.db2.gz JIAWTOJULULEKP-UHFFFAOYSA-N -1 3 339.332 4.203 50 5 EIBAHM O=C([N-]c1nc(-c2ccc(F)cc2)cs1)c1ccc([N+](=O)[O-])s1 ZINC000000084256 563974658 /nfs/dbraw/zinc/97/46/58/563974658.db2.gz ABDBNZVMPUBXCE-UHFFFAOYSA-N -1 3 349.368 4.171 50 5 EIBAHM CC[C@@H](C)c1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c([O-])c1 ZINC000000450163 563999749 /nfs/dbraw/zinc/99/97/49/563999749.db2.gz JPJCWCKBQCXVJY-UTSBKAFOSA-N -1 3 340.379 4.466 50 5 EIBAHM CC(C)(C)c1ccc([O-])c(NC(=S)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000017072005 564116316 /nfs/dbraw/zinc/11/63/16/564116316.db2.gz RKANFQUWAAIVRT-UHFFFAOYSA-N -1 3 345.424 4.407 50 5 EIBAHM O=C([N-]c1ccc(Cl)c2ncsc21)c1ccc([N+](=O)[O-])s1 ZINC000007598815 564119002 /nfs/dbraw/zinc/11/90/02/564119002.db2.gz AWEFRJWIEKTQFK-UHFFFAOYSA-N -1 3 339.785 4.172 50 5 EIBAHM O=C([N-]c1cc([N+](=O)[O-])ccc1F)c1scnc1C1CCCC1 ZINC000183823583 235235273 /nfs/dbraw/zinc/23/52/73/235235273.db2.gz YPIKKWIKRUYWQJ-UHFFFAOYSA-N -1 3 335.360 4.100 50 5 EIBAHM Cc1ccc([N-]c2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1Cl ZINC000000106579 563982159 /nfs/dbraw/zinc/98/21/59/563982159.db2.gz UKNYFDBNDNSWIN-UHFFFAOYSA-N -1 3 330.731 4.350 50 5 EIBAHM COc1ccc(-c2c3cnn(C)c3nc3c4ccc([O-])cc4oc32)cc1 ZINC000253407018 564130646 /nfs/dbraw/zinc/13/06/46/564130646.db2.gz JLNDADLAOUIJIE-UHFFFAOYSA-N -1 3 345.358 4.249 50 5 EIBAHM Cc1cc(F)cc(C(=O)[N-]c2cccc(Cl)c2F)c1[N+](=O)[O-] ZINC000175729124 563905277 /nfs/dbraw/zinc/90/52/77/563905277.db2.gz PUSUSCQJWNXOLZ-UHFFFAOYSA-N -1 3 326.686 4.087 50 5 EIBAHM O=C([N-]c1nc(-c2cccc(F)c2)cs1)c1ccc([N+](=O)[O-])s1 ZINC000012622259 564060985 /nfs/dbraw/zinc/06/09/85/564060985.db2.gz RNKQKNYSNNJDFO-UHFFFAOYSA-N -1 3 349.368 4.171 50 5 EIBAHM O=C([N-]c1ccc([N+](=O)[O-])cc1Cl)c1cc(-c2ccccc2)on1 ZINC000005078271 210384666 /nfs/dbraw/zinc/38/46/66/210384666.db2.gz HZRNKHMEUXBUPY-UHFFFAOYSA-N -1 3 343.726 4.156 50 5 EIBAHM Cc1cccc(C(=O)[N-]c2nnc(C3CCCCC3)s2)c1[N+](=O)[O-] ZINC000000463377 564000821 /nfs/dbraw/zinc/00/08/21/564000821.db2.gz PZSCLZPYDXOVBT-UHFFFAOYSA-N -1 3 346.412 4.055 50 5 EIBAHM Cc1cc(C)c([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1C ZINC000104230515 219363081 /nfs/dbraw/zinc/36/30/81/219363081.db2.gz FIYVCFUYZURYAQ-UHFFFAOYSA-N -1 3 346.299 4.080 50 5 EIBAHM Cc1ccc(-c2csc([N-]C(=O)c3ccc([N+](=O)[O-])s3)n2)cc1 ZINC000000567785 564023406 /nfs/dbraw/zinc/02/34/06/564023406.db2.gz AWNUUSMBQAQCPO-UHFFFAOYSA-N -1 3 345.405 4.341 50 5 EIBAHM O=C([N-]c1nc(-c2ccccc2Cl)cs1)c1ccc([N+](=O)[O-])o1 ZINC000003253590 564156606 /nfs/dbraw/zinc/15/66/06/564156606.db2.gz AAVIFQUCARHQMN-UHFFFAOYSA-N -1 3 349.755 4.217 50 5 EIBAHM CCc1cccc2sc([N-]C(=O)c3ccc([N+](=O)[O-])s3)nc21 ZINC000004348389 210177264 /nfs/dbraw/zinc/17/72/64/210177264.db2.gz WPFVIFAOYXBFKM-UHFFFAOYSA-N -1 3 333.394 4.081 50 5 EIBAHM O=c1cc(OCc2ccc(F)cc2)cc2oc3ccccc3c([O-])c1-2 ZINC000005443368 564004080 /nfs/dbraw/zinc/00/40/80/564004080.db2.gz YPMRLXHCKOCVMH-UHFFFAOYSA-N -1 3 336.318 4.370 50 5 biogenic EIBAHM O=c1c2ccccc2oc2cc(OCc3ccc(F)cc3)cc([O-])c12 ZINC000005443368 564004081 /nfs/dbraw/zinc/00/40/81/564004081.db2.gz YPMRLXHCKOCVMH-UHFFFAOYSA-N -1 3 336.318 4.370 50 5 biogenic EIBAHM O=C(Nc1ccccc1)c1ccc(Nc2cccc([O-])c2)c([N+](=O)[O-])c1 ZINC000096361331 564146933 /nfs/dbraw/zinc/14/69/33/564146933.db2.gz GVLAJTCEIPIHDM-UHFFFAOYSA-N -1 3 349.346 4.296 50 5 EIBAHM O=c1oc2ccc3ccccc3c2cc1-c1nnc(-c2ccccc2)[n-]1 ZINC000005731530 564024605 /nfs/dbraw/zinc/02/46/05/564024605.db2.gz MJHQZZOGRZBPKG-UHFFFAOYSA-N -1 3 339.354 4.398 50 5 EIBAHM O=c1oc2ccc3ccccc3c2cc1-c1nc(-c2ccccc2)n[n-]1 ZINC000005731530 564024606 /nfs/dbraw/zinc/02/46/06/564024606.db2.gz MJHQZZOGRZBPKG-UHFFFAOYSA-N -1 3 339.354 4.398 50 5 EIBAHM O=c1oc2ccc3ccccc3c2cc1-c1n[n-]c(-c2ccccc2)n1 ZINC000005731530 564024607 /nfs/dbraw/zinc/02/46/07/564024607.db2.gz MJHQZZOGRZBPKG-UHFFFAOYSA-N -1 3 339.354 4.398 50 5 EIBAHM O=C([N-]c1nc2ccc(Cl)cc2s1)c1ccc([N+](=O)[O-])s1 ZINC000005445629 564062494 /nfs/dbraw/zinc/06/24/94/564062494.db2.gz VTXRMJUKJACKDH-UHFFFAOYSA-N -1 3 339.785 4.172 50 5 EIBAHM Cc1ccc(Cl)c2sc([N-]C(=O)c3ccc([N+](=O)[O-])o3)nc21 ZINC000002723875 564152206 /nfs/dbraw/zinc/15/22/06/564152206.db2.gz QZAXYSURWOGZKB-UHFFFAOYSA-N -1 3 337.744 4.012 50 5 EIBAHM Cc1cc2nc([N-]C(=O)c3ccc([N+](=O)[O-])s3)sc2c(C)c1 ZINC000002723985 564152214 /nfs/dbraw/zinc/15/22/14/564152214.db2.gz AWPHALDQJFESJO-UHFFFAOYSA-N -1 3 333.394 4.135 50 5 EIBAHM