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([O-])c1cc(Nc2cnc[n-]c2=O)cc([N+](=O)[O-])c1 ZINC001176672631 914208241 /nfs/dbraw/zinc/20/82/41/914208241.db2.gz LQMDKEZZRWFBHJ-UHFFFAOYSA-N -2 3 276.208 1.532 20 5 CDBDHL CCCOC(=O)[C@H](C)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228970221 942401787 /nfs/dbraw/zinc/40/17/87/942401787.db2.gz HWSSFTHQUXIVPI-ZETCQYMHSA-N -2 3 285.252 1.727 20 5 CDBDHL O=C([O-])CC1CCN(c2cc[n-]c(=O)c2[N+](=O)[O-])CC1 ZINC000695454544 976796857 /nfs/dbraw/zinc/79/68/57/976796857.db2.gz VZGPTROBXHHIDH-UHFFFAOYSA-N -2 3 281.268 1.387 20 5 CDBDHL C[C@H](Oc1nc(=O)[n-]c(=O)[n-]1)c1ccccc1[N+](=O)[O-] ZINC001227569960 942190375 /nfs/dbraw/zinc/19/03/75/942190375.db2.gz HPGGDJDNDZXODR-LURJTMIESA-N -2 3 278.224 1.331 20 5 CDBDHL CCOC(=O)C[C@@H](C)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228969940 942401006 /nfs/dbraw/zinc/40/10/06/942401006.db2.gz DXIVBRNFUAELKM-SSDOTTSWSA-N -2 3 285.252 1.727 20 5 CDBDHL O=C1OCCC[C@H]1Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228971520 942402055 /nfs/dbraw/zinc/40/20/55/942402055.db2.gz QABIWTDIQYBXKF-MRVPVSSYSA-N -2 3 269.209 1.090 20 5 CDBDHL CC(C)C[C@H](CNc1cc[n-]c(=O)c1[N+](=O)[O-])C(=O)[O-] ZINC000695450042 968958835 /nfs/dbraw/zinc/95/88/35/968958835.db2.gz BODRZGFCXJPJLM-MRVPVSSYSA-N -2 3 283.284 1.854 20 5 CDBDHL O=C([O-])C1(NCc2cc([O-])ccc2[N+](=O)[O-])CCCC1 ZINC000593288135 342784171 /nfs/dbraw/zinc/78/41/71/342784171.db2.gz HVUFNTRSKFOQBB-UHFFFAOYSA-N -2 3 280.280 1.787 20 5 CDBDHL O=C([O-])C1=CC[C@@H](Nc2cc[n-]c(=O)c2[N+](=O)[O-])C1 ZINC000694906487 976737556 /nfs/dbraw/zinc/73/75/56/976737556.db2.gz JLWLZTMCKKILFS-SSDOTTSWSA-N -2 3 265.225 1.281 20 5 CDBDHL C[C@H](CSc1cc[n-]c(=O)c1[N+](=O)[O-])C(=O)[O-] ZINC000695447313 976794938 /nfs/dbraw/zinc/79/49/38/976794938.db2.gz BFSINIWABLIQKU-RXMQYKEDSA-N -2 3 258.255 1.508 20 5 CDBDHL CSc1nc([N-]C(=O)c2ccc([N+](=O)[O-])o2)n[n-]1 ZINC000354763285 360111518 /nfs/dbraw/zinc/11/15/18/360111518.db2.gz OWWNLUSQKCWSOM-UHFFFAOYSA-N -2 3 269.242 1.280 20 5 CDBDHL CCc1n[n-]c([N-]C(=O)c2ccc([N+](=O)[O-])o2)n1 ZINC000182253588 262174675 /nfs/dbraw/zinc/17/46/75/262174675.db2.gz CKBPUXKGKLLMNT-UHFFFAOYSA-N -2 3 251.202 1.121 20 5 CDBDHL O=C(N=c1cc2ccccn2[n-]1)c1cccc([N+](=O)[O-])c1[O-] ZINC000573193280 294770233 /nfs/dbraw/zinc/77/02/33/294770233.db2.gz ZNLKAXBYNLJRHN-UHFFFAOYSA-N -2 3 298.258 1.622 20 5 CDBDHL O=c1cc(Nc2ccc([O-])c([N+](=O)[O-])c2)[nH]c(=S)[n-]1 ZINC001210393409 1167360275 /nfs/dbraw/zinc/36/02/75/1167360275.db2.gz STPPKRYZMLGFEM-UHFFFAOYSA-N -2 3 280.265 1.828 20 5 CDBDHL O=C([N-]OCCC1CC1)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000832845500 723688726 /nfs/dbraw/zinc/68/87/26/723688726.db2.gz LVJQPSWNCVREQB-UHFFFAOYSA-N -2 3 267.241 1.157 20 5 CDBDHL C[C@@H]1CCN(Cc2cc([O-])ccc2[N+](=O)[O-])C[C@H]1C(=O)[O-] ZINC000593288757 342784177 /nfs/dbraw/zinc/78/41/77/342784177.db2.gz OTVBVOUTXZEDOY-BXKDBHETSA-N -2 3 294.307 1.843 20 5 CDBDHL Cc1ccc([N-]S(=O)(=O)CCC(=O)[O-])cc1[N+](=O)[O-] ZINC000020245547 171098492 /nfs/dbraw/zinc/09/84/92/171098492.db2.gz SBFJIMFZEMIFLM-UHFFFAOYSA-N -2 3 288.281 1.120 20 5 CDBDHL O=c1ccnc(C=Cc2ccc([N+](=O)[O-])c([O-])c2)[n-]1 ZINC000131822122 725336660 /nfs/dbraw/zinc/33/66/60/725336660.db2.gz GPDRXUTXKIXJHG-DUXPYHPUSA-N -2 3 259.221 1.554 20 5 CDBDHL C[C@H]1CCN(Cc2cc([O-])ccc2[N+](=O)[O-])[C@H](C(=O)[O-])C1 ZINC001609858347 1165117529 /nfs/dbraw/zinc/11/75/29/1165117529.db2.gz JKAJOJSLGKUOIB-ZANVPECISA-N -2 3 294.307 1.986 20 5 CDBDHL O=[N+]([O-])c1c([O-])cc([O-])cc1O[C@@H]1COC[C@H]1F ZINC001228968602 942400588 /nfs/dbraw/zinc/40/05/88/942400588.db2.gz NMLMWLKSRACFNQ-HZGVNTEJSA-N -2 3 259.189 1.122 20 5 CDBDHL C[C@@H]1C[C@H](Oc2cc([O-])cc([O-])c2[N+](=O)[O-])CCO1 ZINC001228973189 942402059 /nfs/dbraw/zinc/40/20/59/942402059.db2.gz HRIUSYJLNMINOD-VXNVDRBHSA-N -2 3 269.253 1.952 20 5 CDBDHL C[C@@]1(C(=O)[O-])CCCN(Cc2cc([O-])ccc2[N+](=O)[O-])C1 ZINC001593777153 996481563 /nfs/dbraw/zinc/48/15/63/996481563.db2.gz WTULJHMFPMYSQC-CQSZACIVSA-N -2 3 294.307 1.987 20 5 CDBDHL CC[C@H](C(=O)[O-])N(C)Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000593289369 342784396 /nfs/dbraw/zinc/78/43/96/342784396.db2.gz YRHGLXFTHPBXMQ-SNVBAGLBSA-N -2 3 268.269 1.595 20 5 CDBDHL O=C([O-])[C@]12CCC[C@H]1CN(c1cc[n-]c(=O)c1[N+](=O)[O-])C2 ZINC001602221923 1175173544 /nfs/dbraw/zinc/17/35/44/1175173544.db2.gz WQQIHIWQAHHWEX-SDBXPKJASA-N -2 3 293.279 1.387 20 5 CDBDHL C[C@H](C(=O)[O-])N(C)Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000593287689 342784233 /nfs/dbraw/zinc/78/42/33/342784233.db2.gz BLTHGGXLIWRZOX-SSDOTTSWSA-N -2 3 254.242 1.205 20 5 CDBDHL O=C([N-]OCc1ccccc1)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000010319259 728888534 /nfs/dbraw/zinc/88/85/34/728888534.db2.gz AWVVMXADNBXMRR-UHFFFAOYSA-N -2 3 289.247 1.145 20 5 CDBDHL CC1=C(Oc2cc([O-])cc([O-])c2[N+](=O)[O-])C(=O)O[C@H]1C ZINC001228972564 942402108 /nfs/dbraw/zinc/40/21/08/942402108.db2.gz YVPUAJZHAPGRDZ-LURJTMIESA-N -2 3 281.220 1.604 20 5 CDBDHL O=[N+]([O-])c1c([O-])cc([O-])cc1OC1CC2(COC2)C1 ZINC001228971266 942402006 /nfs/dbraw/zinc/40/20/06/942402006.db2.gz MRIHWNKNRBURJR-UHFFFAOYSA-N -2 3 267.237 1.564 20 5 CDBDHL O=C(N=c1cc2ccccn2[n-]1)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000552990044 290088689 /nfs/dbraw/zinc/08/86/89/290088689.db2.gz LQTUWFWTZVVNDJ-UHFFFAOYSA-N -2 3 299.246 1.017 20 5 CDBDHL CC[C@H](COC)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228971219 942400224 /nfs/dbraw/zinc/40/02/24/942400224.db2.gz MJYDIBVHWVYGTM-MRVPVSSYSA-N -2 3 257.242 1.810 20 5 CDBDHL COC(=O)C1(C)CC(Oc2cc([O-])cc([O-])c2[N+](=O)[O-])C1 ZINC001228973154 942401714 /nfs/dbraw/zinc/40/17/14/942401714.db2.gz GQNZNTVPVBGKMD-UHFFFAOYSA-N -2 3 297.263 1.727 20 5 CDBDHL CC[C@H]1OC(=O)C(Oc2cc([O-])cc([O-])c2[N+](=O)[O-])=C1C ZINC001228972351 942401747 /nfs/dbraw/zinc/40/17/47/942401747.db2.gz VXFWWEHKDFUTDF-SECBINFHSA-N -2 3 295.247 1.994 20 5 CDBDHL Cc1c(CC(=O)[N-]OCCCC(=O)[O-])cccc1[N+](=O)[O-] ZINC001607526419 1164217611 /nfs/dbraw/zinc/21/76/11/1164217611.db2.gz MBMIRLPTRLONRH-UHFFFAOYSA-N -2 3 296.279 1.358 20 5 CDBDHL NC(=O)c1ccc(Nc2ccc([O-])c([N+](=O)[O-])c2)cc1[O-] ZINC001210397545 940688030 /nfs/dbraw/zinc/68/80/30/940688030.db2.gz AKALSQFHKHDBCY-UHFFFAOYSA-N -2 3 289.247 1.849 20 5 CDBDHL C[C@@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])c1ncccn1 ZINC001228969039 942400380 /nfs/dbraw/zinc/40/03/80/942400380.db2.gz XOTLSRKOGWAIAB-SSDOTTSWSA-N -2 3 277.236 1.936 20 5 CDBDHL C[C@H]1COCC[C@H]1Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228975045 942401561 /nfs/dbraw/zinc/40/15/61/942401561.db2.gz XTAZYXAFLKSSHX-OIBJUYFYSA-N -2 3 269.253 1.810 20 5 CDBDHL CC(C)C[C@@H](CNc1cc[n-]c(=O)c1[N+](=O)[O-])C(=O)[O-] ZINC000695450043 968959508 /nfs/dbraw/zinc/95/95/08/968959508.db2.gz BODRZGFCXJPJLM-QMMMGPOBSA-N -2 3 283.284 1.854 20 5 CDBDHL C[C@H]1CC[C@@H](COc2cc([O-])cc([O-])c2[N+](=O)[O-])O1 ZINC001228967704 942401022 /nfs/dbraw/zinc/40/10/22/942401022.db2.gz ACMKNSFNMAXQKH-CBAPKCEASA-N -2 3 269.253 1.952 20 5 CDBDHL CC(=O)N1CCC[C@@H](Oc2cc([O-])cc([O-])c2[N+](=O)[O-])C1 ZINC001228971196 942402211 /nfs/dbraw/zinc/40/22/11/942402211.db2.gz LNZDUOCVGJDBBI-SNVBAGLBSA-N -2 3 296.279 1.396 20 5 CDBDHL C[C@@H](C(=O)N=c1ccc([O-])n[n-]1)c1cccc([N+](=O)[O-])c1 ZINC000572557571 361209945 /nfs/dbraw/zinc/20/99/45/361209945.db2.gz MWADVHGBRUPPHD-MRVPVSSYSA-N -2 3 288.263 1.255 20 5 CDBDHL O=C(Nc1cc([N+](=O)[O-])ccc1[O-])c1ccc2n[n-]nc2c1 ZINC000180770605 140017506 /nfs/dbraw/zinc/01/75/06/140017506.db2.gz NITQKDDQHCNJEM-UHFFFAOYSA-N -2 3 299.246 1.824 20 5 CDBDHL COc1cc(C=Cc2nccc(=O)[n-]2)cc([N+](=O)[O-])c1[O-] ZINC000742219587 576589576 /nfs/dbraw/zinc/58/95/76/576589576.db2.gz BTVDXVPONKPXBO-NSCUHMNNSA-N -2 3 289.247 1.975 20 5 CDBDHL O=[N+]([O-])C[C@@H](OCCCCP(=O)([O-])[O-])C1CC1 ZINC001225019669 911596776 /nfs/dbraw/zinc/59/67/76/911596776.db2.gz ZQKRXISEBDXZKE-SECBINFHSA-N -2 3 267.218 1.016 20 5 CDBDHL O=Nc1c(=O)[n-]c(=O)[nH]c1Nc1ccc([O-])c([N+](=O)[O-])c1 ZINC001210393834 940688128 /nfs/dbraw/zinc/68/81/28/940688128.db2.gz IYWYAKJDRRUGKV-UHFFFAOYSA-N -2 3 293.195 1.643 20 5 CDBDHL Cc1nn(C)c(C)c1[N-]c1nccc(C(=O)[O-])c1[N+](=O)[O-] ZINC000581193627 363969183 /nfs/dbraw/zinc/96/91/83/363969183.db2.gz NWCZJNVBIYKTGW-UHFFFAOYSA-N -2 3 291.267 1.782 20 5 CDBDHL CC[C@@H](COC)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228971223 942400946 /nfs/dbraw/zinc/40/09/46/942400946.db2.gz MJYDIBVHWVYGTM-QMMMGPOBSA-N -2 3 257.242 1.810 20 5 CDBDHL C[C@@H]1CN(Cc2cc([O-])ccc2[N+](=O)[O-])C[C@H]1C(=O)[O-] ZINC000593288485 342784417 /nfs/dbraw/zinc/78/44/17/342784417.db2.gz LZLIXPBMPMFRPD-LDYMZIIASA-N -2 3 280.280 1.453 20 5 CDBDHL O=C(Nc1ncccc1[O-])c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000361861898 159003118 /nfs/dbraw/zinc/00/31/18/159003118.db2.gz IZZQKJKDBZTSFL-UHFFFAOYSA-N -2 3 276.208 1.048 20 5 CDBDHL C[C@@H](OCCP(=O)([O-])[O-])c1cccc([N+](=O)[O-])c1 ZINC001224601457 941774059 /nfs/dbraw/zinc/77/40/59/941774059.db2.gz HJDPMRDMJIOKFA-MRVPVSSYSA-N -2 3 275.197 1.850 20 5 CDBDHL CCOC[C@@H](C)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228970823 942401355 /nfs/dbraw/zinc/40/13/55/942401355.db2.gz KVLNMKCWXDGCNI-SSDOTTSWSA-N -2 3 257.242 1.810 20 5 CDBDHL O=C([O-])Cn1cc([N-]c2ncc([N+](=O)[O-])s2)cn1 ZINC001595148377 970309638 /nfs/dbraw/zinc/30/96/38/970309638.db2.gz POCGJCNOSAJZHQ-UHFFFAOYSA-N -2 3 269.242 1.076 20 5 CDBDHL O=c1nc(C=Cc2cncc(F)c2)c([N+](=O)[O-])c([O-])[n-]1 ZINC000352014187 154895216 /nfs/dbraw/zinc/89/52/16/154895216.db2.gz OKFYRESHLOEVQO-OWOJBTEDSA-N -2 3 278.199 1.501 20 5 CDBDHL CCCS(=O)(=O)[N-]c1cc(C(=O)[O-])cc([N+](=O)[O-])c1 ZINC000548196727 289857459 /nfs/dbraw/zinc/85/74/59/289857459.db2.gz KZDIWQQBOLIZRZ-UHFFFAOYSA-N -2 3 288.281 1.445 20 5 CDBDHL CN(C)c1nc(Nc2ccc([O-])c([N+](=O)[O-])c2)cc(=O)[n-]1 ZINC001210394603 940688264 /nfs/dbraw/zinc/68/82/64/940688264.db2.gz ZWVYILJPJLDYLY-UHFFFAOYSA-N -2 3 291.267 1.606 20 5 CDBDHL C[C@]1(C(=O)[O-])CCCN1Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000600698491 342242810 /nfs/dbraw/zinc/24/28/10/342242810.db2.gz BWFGGMZFVIZYND-CYBMUJFWSA-N -2 3 280.280 1.740 20 5 CDBDHL O=C([N-]OC/C=C/Cl)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000812408466 1163627428 /nfs/dbraw/zinc/62/74/28/1163627428.db2.gz UAZWUPIMSZJHGU-OWOJBTEDSA-N -2 3 273.632 1.109 20 5 CDBDHL CSc1nnc(NC(=O)c2ccc([N+](=O)[O-])c([O-])c2)[n-]1 ZINC000340266276 369382044 /nfs/dbraw/zinc/38/20/44/369382044.db2.gz VFQPRCUPKWKDFH-UHFFFAOYSA-N -2 3 295.280 1.393 20 5 CDBDHL CSc1n[n-]c(NC(=O)c2ccc([N+](=O)[O-])c([O-])c2)n1 ZINC000340266276 369382048 /nfs/dbraw/zinc/38/20/48/369382048.db2.gz VFQPRCUPKWKDFH-UHFFFAOYSA-N -2 3 295.280 1.393 20 5 CDBDHL CSc1nc(NC(=O)c2ccc([N+](=O)[O-])c([O-])c2)n[n-]1 ZINC000340266276 369382052 /nfs/dbraw/zinc/38/20/52/369382052.db2.gz VFQPRCUPKWKDFH-UHFFFAOYSA-N -2 3 295.280 1.393 20 5 CDBDHL C[C@@H](CC(=O)[O-])Nc1cc(-c2nnn[n-]2)ccc1[N+](=O)[O-] ZINC001589795765 1173185319 /nfs/dbraw/zinc/18/53/19/1173185319.db2.gz ZLUAQUKGDMTZMD-LURJTMIESA-N -2 3 292.255 1.050 20 5 CDBDHL C[C@@H](CC(=O)[O-])Nc1cc(-c2nn[n-]n2)ccc1[N+](=O)[O-] ZINC001589795765 1173185322 /nfs/dbraw/zinc/18/53/22/1173185322.db2.gz ZLUAQUKGDMTZMD-LURJTMIESA-N -2 3 292.255 1.050 20 5 CDBDHL O=[N+]([O-])c1c([O-])cc([O-])cc1O[C@@H]1COc2cnccc21 ZINC001228974428 942401822 /nfs/dbraw/zinc/40/18/22/942401822.db2.gz SEOOQHUWVCPIPW-GFCCVEGCSA-N -2 3 290.231 1.914 20 5 CDBDHL CC[C@H](Nc1ccc(-c2nnn[n-]2)c([N+](=O)[O-])c1)C(=O)[O-] ZINC001604499670 1163207773 /nfs/dbraw/zinc/20/77/73/1163207773.db2.gz BEGHGXLGVVIJGP-QMMMGPOBSA-N -2 3 292.255 1.050 20 5 CDBDHL C[C@H]1CN(Cc2cc([O-])ccc2[N+](=O)[O-])C[C@H]1C(=O)[O-] ZINC000833629722 604665536 /nfs/dbraw/zinc/66/55/36/604665536.db2.gz LZLIXPBMPMFRPD-GZMMTYOYSA-N -2 3 280.280 1.453 20 5 CDBDHL O=C1OCCC[C@@H]1Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228971522 1160516775 /nfs/dbraw/zinc/51/67/75/1160516775.db2.gz QABIWTDIQYBXKF-QMMMGPOBSA-N -2 3 269.209 1.090 20 5 CDBDHL CC(C)(C)O[N-]C(=O)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000134226978 1175813359 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