smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)[N-]N1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O ZINC000000138751 462543721 /nfs/dbraw/zinc/54/37/21/462543721.db2.gz NTHPSDJLVXBITC-UHFFFAOYSA-N -1 3 341.279 2.034 50 5 EEBAHM O=C(Nc1ccc([N+](=O)[O-])cc1)c1c(O)nc2ccccc2c1[O-] ZINC000004131194 462627387 /nfs/dbraw/zinc/62/73/87/462627387.db2.gz KPQRPTAHFRPOLO-UHFFFAOYSA-N -1 3 325.280 2.394 50 5 EEBAHM O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]CCN1CCCCC1 ZINC000002512879 462595663 /nfs/dbraw/zinc/59/56/63/462595663.db2.gz RJHDYDGBPVGJHA-UHFFFAOYSA-N -1 3 347.824 2.012 50 5 EEBAHM COc1cc([N-]C(=O)c2noc(C)c2[N+](=O)[O-])cc(OC)c1OC ZINC000004937344 462641626 /nfs/dbraw/zinc/64/16/26/462641626.db2.gz UAJGKYRAZFYXSS-UHFFFAOYSA-N -1 3 337.288 2.169 50 5 EEBAHM COc1[n-]nc(C(=O)Nc2ccc(Br)cc2)c1[N+](=O)[O-] ZINC000006412846 462686041 /nfs/dbraw/zinc/68/60/41/462686041.db2.gz QSIZYYFIAOWZDB-UHFFFAOYSA-N -1 3 341.121 2.341 50 5 EEBAHM COc1n[n-]c(C(=O)Nc2ccc(Br)cc2)c1[N+](=O)[O-] ZINC000006412846 462686047 /nfs/dbraw/zinc/68/60/47/462686047.db2.gz QSIZYYFIAOWZDB-UHFFFAOYSA-N -1 3 341.121 2.341 50 5 EEBAHM O=c1nc2cc(F)ccc2c2[n-]c(=O)c(-c3ccc(F)cc3)nn12 ZINC000071924193 285226569 /nfs/dbraw/zinc/22/65/69/285226569.db2.gz MGRTWQRDHYPKCA-UHFFFAOYSA-N -1 3 326.262 2.289 50 5 EEBAHM CC(=O)[N-]N1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O ZINC000000138754 462543453 /nfs/dbraw/zinc/54/34/53/462543453.db2.gz JQIQVHLRWRTMQT-UHFFFAOYSA-N -1 3 341.279 2.034 50 5 EEBAHM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]C1CCC(C)CC1 ZINC000032403534 202223917 /nfs/dbraw/zinc/22/39/17/202223917.db2.gz NLEHGXOAORVQTP-UHFFFAOYSA-N -1 3 328.390 2.460 50 5 EEBAHM Cc1c(C(=O)NC(=S)Nc2ncccc2[O-])cccc1[N+](=O)[O-] ZINC000000307927 462553773 /nfs/dbraw/zinc/55/37/73/462553773.db2.gz YYZOIVQSEYRJET-UHFFFAOYSA-N -1 3 332.341 2.131 50 5 EEBAHM O=C(Nc1cccc2c1C(=O)[N-]C2=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000011617447 211226703 /nfs/dbraw/zinc/22/67/03/211226703.db2.gz ZAKZNGYUNYUVCG-UHFFFAOYSA-N -1 3 345.698 2.384 50 5 EEBAHM Cc1sc2[n-]c(COC(=O)c3ccc([N+](=O)[O-])o3)nc(=O)c2c1C ZINC000003275365 462614918 /nfs/dbraw/zinc/61/49/18/462614918.db2.gz AZGXPFPXPDIHSV-UHFFFAOYSA-N -1 3 349.324 2.460 50 5 EEBAHM COc1[n-]nc(C(=O)Nc2cc(Cl)ccc2OC)c1[N+](=O)[O-] ZINC000006381706 462684602 /nfs/dbraw/zinc/68/46/02/462684602.db2.gz IZVIVZZJEVCUCV-UHFFFAOYSA-N -1 3 326.696 2.241 50 5 EEBAHM COc1n[n-]c(C(=O)Nc2cc(Cl)ccc2OC)c1[N+](=O)[O-] ZINC000006381706 462684606 /nfs/dbraw/zinc/68/46/06/462684606.db2.gz IZVIVZZJEVCUCV-UHFFFAOYSA-N -1 3 326.696 2.241 50 5 EEBAHM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]Cc1ccccc1F ZINC000032403950 463374957 /nfs/dbraw/zinc/37/49/57/463374957.db2.gz QZMJOCOFSJUJJY-UHFFFAOYSA-N -1 3 340.332 2.221 50 5 EEBAHM O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]Cc1ccccn1 ZINC000006057241 527334496 /nfs/dbraw/zinc/33/44/96/527334496.db2.gz UJPXHKOZPBIOIZ-UHFFFAOYSA-N -1 3 327.749 2.122 50 5 EEBAHM Nc1nc([N-]c2ccccc2F)nc(NC[C@@H]2CCCO2)c1[N+](=O)[O-] ZINC000009360798 211074222 /nfs/dbraw/zinc/07/42/22/211074222.db2.gz MYTCDJUJPRBGTR-VIFPVBQESA-N -1 3 348.338 2.441 50 5 EEBAHM CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccc(C)c([N+](=O)[O-])c2)N1 ZINC000000204528 462548082 /nfs/dbraw/zinc/54/80/82/462548082.db2.gz SYYKKCCMUDZCEK-LBPRGKRZSA-N -1 3 331.250 2.376 50 5 EEBAHM CCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccccc2[N+](=O)[O-])N1 ZINC000000436123 462563359 /nfs/dbraw/zinc/56/33/59/462563359.db2.gz NELUTXDINSADRJ-GFCCVEGCSA-N -1 3 331.250 2.458 50 5 EEBAHM Cc1ccc(NC(=O)COC(=O)c2ccc([O-])cc2)cc1[N+](=O)[O-] ZINC000003272209 462614901 /nfs/dbraw/zinc/61/49/01/462614901.db2.gz ULADUTTWICXIFC-UHFFFAOYSA-N -1 3 330.296 2.404 50 5 EEBAHM NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000003885826 210083885 /nfs/dbraw/zinc/08/38/85/210083885.db2.gz ZNGCERUUIRXZIG-UHFFFAOYSA-N -1 3 342.764 2.335 50 5 EEBAHM CCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2cccc([N+](=O)[O-])c2)N1 ZINC000000081436 462541297 /nfs/dbraw/zinc/54/12/97/462541297.db2.gz HTKICTPSGNSXBV-GFCCVEGCSA-N -1 3 331.250 2.458 50 5 EEBAHM COc1[n-]nc(C(=O)Nc2nc3ccc(OC)cc3s2)c1[N+](=O)[O-] ZINC000012648857 462862367 /nfs/dbraw/zinc/86/23/67/462862367.db2.gz JHPFPXGJSSWFRH-UHFFFAOYSA-N -1 3 349.328 2.197 50 5 EEBAHM COc1n[n-]c(C(=O)Nc2nc3ccc(OC)cc3s2)c1[N+](=O)[O-] ZINC000012648857 462862369 /nfs/dbraw/zinc/86/23/69/462862369.db2.gz JHPFPXGJSSWFRH-UHFFFAOYSA-N -1 3 349.328 2.197 50 5 EEBAHM CCOCc1nnc([N-]C(=O)c2ccc(OC)c([N+](=O)[O-])c2)s1 ZINC000002734736 462600514 /nfs/dbraw/zinc/60/05/14/462600514.db2.gz HHPPDAQIXNBBMW-UHFFFAOYSA-N -1 3 338.345 2.244 50 5 EEBAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2cc([N+](=O)[O-])ccc2Cl)S1 ZINC000000201254 209481156 /nfs/dbraw/zinc/48/11/56/209481156.db2.gz UNZGFULPQPVXES-NSHDSACASA-N -1 3 342.764 2.249 50 5 EEBAHM C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])[C@H]1CCCO1 ZINC000028326243 463222905 /nfs/dbraw/zinc/22/29/05/463222905.db2.gz GKHGFKNIOUTSJG-LDYMZIIASA-N -1 3 334.781 2.094 50 5 EEBAHM C[C@H]([N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])[C@@H]1CCCO1 ZINC000028326237 463223569 /nfs/dbraw/zinc/22/35/69/463223569.db2.gz GKHGFKNIOUTSJG-KWQFWETISA-N -1 3 334.781 2.094 50 5 EEBAHM O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cccc2c1C(=O)[N-]C2=O ZINC000011667339 211232711 /nfs/dbraw/zinc/23/27/11/211232711.db2.gz KAEMDOIIVVGBMX-RMKNXTFCSA-N -1 3 337.291 2.130 50 5 EEBAHM CS(=O)(=O)[N-]c1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000024881006 463099902 /nfs/dbraw/zinc/09/99/02/463099902.db2.gz NCQSINXVIAWPHJ-UHFFFAOYSA-N -1 3 335.341 2.219 50 5 EEBAHM COCCNc1ccc(C(=O)Nc2ncccc2[O-])cc1[N+](=O)[O-] ZINC000009336430 211069646 /nfs/dbraw/zinc/06/96/46/211069646.db2.gz MBBIVXYOFSWWIA-UHFFFAOYSA-N -1 3 332.316 2.006 50 5 EEBAHM Cn1nc([N+](=O)[O-])nc1Sc1n[n-]c(-c2ccccc2Cl)n1 ZINC000004511970 210210331 /nfs/dbraw/zinc/21/03/31/210210331.db2.gz VZRCPXLRJHKKDZ-UHFFFAOYSA-N -1 3 337.752 2.313 50 5 EEBAHM Cn1cc([N+](=O)[O-])c(C(=O)[N-]c2nc3ccc([N+](=O)[O-])cc3s2)n1 ZINC000002091675 462589453 /nfs/dbraw/zinc/58/94/53/462589453.db2.gz NXKVXJQUPRNLCH-UHFFFAOYSA-N -1 3 348.300 2.099 50 5 EEBAHM O=c1[n-]c(=O)c2ccc3c(=O)n4c5ccccc5nc4c4ccc1c2c43 ZINC000000405687 285195361 /nfs/dbraw/zinc/19/53/61/285195361.db2.gz WMKJHWGBGJYKGN-UHFFFAOYSA-N -1 3 339.310 2.231 50 5 EEBAHM CCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccccc2[N+](=O)[O-])N1 ZINC000000436121 462563688 /nfs/dbraw/zinc/56/36/88/462563688.db2.gz NELUTXDINSADRJ-LBPRGKRZSA-N -1 3 331.250 2.458 50 5 EEBAHM O=C(Nc1ccccc1[O-])c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000009609106 462805222 /nfs/dbraw/zinc/80/52/22/462805222.db2.gz RYLDCAFWMBIVFL-UHFFFAOYSA-N -1 3 343.339 2.389 50 5 EEBAHM CCOC(=O)Cc1csc([N-]C(=O)c2ccc([N+](=O)[O-])o2)n1 ZINC000003164578 462611761 /nfs/dbraw/zinc/61/17/61/462611761.db2.gz ATIRRCHVMBNHGD-UHFFFAOYSA-N -1 3 325.302 2.002 50 5 EEBAHM COc1ccc(NC(=O)COC(=O)c2ccc([O-])cc2)c([N+](=O)[O-])c1 ZINC000005694365 462667134 /nfs/dbraw/zinc/66/71/34/462667134.db2.gz YHSUUTHNDLMROK-UHFFFAOYSA-N -1 3 346.295 2.105 50 5 EEBAHM COc1cc(C(=O)[N-]C2=NCCS2)c([N+](=O)[O-])cc1OC(F)F ZINC000012937794 462877120 /nfs/dbraw/zinc/87/71/20/462877120.db2.gz WJPNWZQORZTEDX-UHFFFAOYSA-N -1 3 347.299 2.037 50 5 EEBAHM O=C(COc1ccccc1)NC(=S)[N-]c1ccccc1[N+](=O)[O-] ZINC000003880678 210083081 /nfs/dbraw/zinc/08/30/81/210083081.db2.gz BETZECOXTPTEJW-UHFFFAOYSA-N -1 3 331.353 2.487 50 5 EEBAHM CS(=O)(=O)[N-]c1ccccc1NC(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000024882656 463101752 /nfs/dbraw/zinc/10/17/52/463101752.db2.gz QEOJGEKRHCZMGE-UHFFFAOYSA-N -1 3 349.368 2.148 50 5 EEBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCSc1ccccn1 ZINC000005338270 462656559 /nfs/dbraw/zinc/65/65/59/462656559.db2.gz NQYJGVRJUQBKNR-UHFFFAOYSA-N -1 3 339.398 2.060 50 5 EEBAHM CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccc([N+](=O)[O-])c(C)c2)N1 ZINC000006501131 462687778 /nfs/dbraw/zinc/68/77/78/462687778.db2.gz KKOHKQKYICYIJT-LBPRGKRZSA-N -1 3 331.250 2.376 50 5 EEBAHM CCc1nnc([N-]C(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)s1 ZINC000015963519 462966623 /nfs/dbraw/zinc/96/66/23/462966623.db2.gz CQXRRGMJQSCGRD-UHFFFAOYSA-N -1 3 337.317 2.478 50 5 EEBAHM C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])[C@@H]1CCCO1 ZINC000028326232 463223613 /nfs/dbraw/zinc/22/36/13/463223613.db2.gz GKHGFKNIOUTSJG-KCJUWKMLSA-N -1 3 334.781 2.094 50 5 EEBAHM Cc1cc(C(=O)[N-]n2c(C)nc3ccccc3c2=O)ccc1[N+](=O)[O-] ZINC000000182523 462546551 /nfs/dbraw/zinc/54/65/51/462546551.db2.gz PGKRGYPUXDHTAK-UHFFFAOYSA-N -1 3 338.323 2.305 50 5 EEBAHM COc1[n-]nc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1[N+](=O)[O-] ZINC000017071481 462994567 /nfs/dbraw/zinc/99/45/67/462994567.db2.gz KAPPZRSNNWVIST-UHFFFAOYSA-N -1 3 341.667 2.140 50 5 EEBAHM COc1n[n-]c(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1[N+](=O)[O-] ZINC000017071481 462994569 /nfs/dbraw/zinc/99/45/69/462994569.db2.gz KAPPZRSNNWVIST-UHFFFAOYSA-N -1 3 341.667 2.140 50 5 EEBAHM O=C(Cn1c2ccccc2c(=O)c2ccccc21)[N-]C1=NCCS1 ZINC000012527476 211398874 /nfs/dbraw/zinc/39/88/74/211398874.db2.gz RQRJVPIFESGZEX-UHFFFAOYSA-N -1 3 337.404 2.374 50 5 EEBAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)S1 ZINC000000201253 462548061 /nfs/dbraw/zinc/54/80/61/462548061.db2.gz UNZGFULPQPVXES-LLVKDONJSA-N -1 3 342.764 2.249 50 5 EEBAHM Cc1cc(OC(=O)c2ccc(C)c([N+](=O)[O-])c2)c([N+](=O)[O-])c(=O)[n-]1 ZINC000004248378 210151553 /nfs/dbraw/zinc/15/15/53/210151553.db2.gz OUDNHVWBNNAICW-UHFFFAOYSA-N -1 3 333.256 2.027 50 5 EEBAHM COc1ccc(CO[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000081991257 463510452 /nfs/dbraw/zinc/51/04/52/463510452.db2.gz MTVNGWUZKIOSEX-UHFFFAOYSA-N -1 3 338.341 2.014 50 5 EEBAHM Cc1nc2sccc2c(=O)n1[N-]C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000021903954 202073726 /nfs/dbraw/zinc/07/37/26/202073726.db2.gz LDTGFVRMYMUGLJ-UHFFFAOYSA-N -1 3 330.325 2.059 50 5 EEBAHM CCCc1cc(=O)n2nc(NCc3cccc([N+](=O)[O-])c3)[n-]c2n1 ZINC000009013036 462797408 /nfs/dbraw/zinc/79/74/08/462797408.db2.gz ICZMNGJBZRPYKC-UHFFFAOYSA-N -1 3 328.332 2.303 50 5 EEBAHM COC(=O)COc1cc(=O)c2c([O-])c3cccc(OC)c3oc-2c1 ZINC000008488216 462785250 /nfs/dbraw/zinc/78/52/50/462785250.db2.gz VGYCEBFMEABZDD-UHFFFAOYSA-N -1 3 330.292 2.212 50 5 biogenic EEBAHM COC(=O)COc1cc([O-])c2c(c1)oc1c(OC)cccc1c2=O ZINC000008488216 462785253 /nfs/dbraw/zinc/78/52/53/462785253.db2.gz VGYCEBFMEABZDD-UHFFFAOYSA-N -1 3 330.292 2.212 50 5 biogenic EEBAHM Cc1cc(OC(=O)c2cccc([N+](=O)[O-])c2C)c([N+](=O)[O-])c(=O)[n-]1 ZINC000004248377 210150814 /nfs/dbraw/zinc/15/08/14/210150814.db2.gz LSASAKFOTHZMIX-UHFFFAOYSA-N -1 3 333.256 2.027 50 5 EEBAHM O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000014239947 462920457 /nfs/dbraw/zinc/92/04/57/462920457.db2.gz OIJQGWKTPNXYIN-UHFFFAOYSA-N -1 3 343.217 2.434 50 5 EEBAHM O=C(Nc1ccc(-n2ccnc2)nc1)c1n[n-]c2ccc([N+](=O)[O-])cc21 ZINC000032354656 463371930 /nfs/dbraw/zinc/37/19/30/463371930.db2.gz ZGTXSRJGQFEDOG-UHFFFAOYSA-N -1 3 349.310 2.304 50 5 EEBAHM COc1ccc(-n2c(Cn3nc([N+](=O)[O-])cc3C)n[n-]c2=S)cc1 ZINC000006533762 462689743 /nfs/dbraw/zinc/68/97/43/462689743.db2.gz WPNSTJYFFUIKQV-UHFFFAOYSA-N -1 3 346.372 2.026 50 5 EEBAHM O=[N+]([O-])c1cc(S(=O)(=O)[N-]Cc2ccncc2)ccc1Cl ZINC000007785629 462750667 /nfs/dbraw/zinc/75/06/67/462750667.db2.gz KNLOTQDWHIKQCA-UHFFFAOYSA-N -1 3 327.749 2.122 50 5 EEBAHM Cc1cnc(C(=O)[N-]c2cc3c(cc2[N+](=O)[O-])OCCCO3)cn1 ZINC000009835489 462808025 /nfs/dbraw/zinc/80/80/25/462808025.db2.gz HNINAKTZESDIOW-UHFFFAOYSA-N -1 3 330.300 2.107 50 5 EEBAHM CCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2cccc([N+](=O)[O-])c2)N1 ZINC000000081429 209406534 /nfs/dbraw/zinc/40/65/34/209406534.db2.gz HTKICTPSGNSXBV-LBPRGKRZSA-N -1 3 331.250 2.458 50 5 EEBAHM O=C(c1cccc([N+](=O)[O-])c1)N1NC(C2CC2)=C[C@]1([O-])C(F)(F)F ZINC000001012084 462574759 /nfs/dbraw/zinc/57/47/59/462574759.db2.gz OBNZAMPCRCFFGN-ZDUSSCGKSA-N -1 3 343.261 2.458 50 5 EEBAHM COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc([O-])cc1 ZINC000003224853 462612955 /nfs/dbraw/zinc/61/29/55/462612955.db2.gz BGOIEOKYTMPKEO-UHFFFAOYSA-N -1 3 346.295 2.105 50 5 EEBAHM CCOC(=O)c1c(C)nc(=O)[n-]c1SCc1ccc([N+](=O)[O-])cc1 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