smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](Cn1c(Cc2ccccc2F)nnc1N1CCC(n2ccc([N+](=O)[O-])n2)CC1)OC ZINC001305840613 1069387875 /nfs/dbraw/zinc/38/78/75/1069387875.db2.gz JQNYBCXIHRUNDM-SFHVURJKSA-N 0 0 457.510 3.379 20 5 JGBDRN CN(Cc1ccccc1[N+](=O)[O-])c1nnc([C@H]2CCCCO2)n1CC[C@H](C(F)F)N1CCOCC1 ZINC001298364648 1064220818 /nfs/dbraw/zinc/22/08/18/1064220818.db2.gz FMHVYJXJGAATAO-WOJBJXKFSA-N 0 0 494.543 3.420 20 5 JGBDRN CN(Cc1ccccc1[N+](=O)[O-])c1nnc([C@H]2CCCCO2)n1CC[C@@H](C(F)F)N1CCOCC1 ZINC001298364647 1064220856 /nfs/dbraw/zinc/22/08/56/1064220856.db2.gz FMHVYJXJGAATAO-VQTJNVASSA-N 0 0 494.543 3.420 20 5 JGBDRN CN(Cc1ccccc1[N+](=O)[O-])c1nnc([C@H]2CCCCO2)n1CC1(S(C)(=O)=O)CCC1 ZINC001298365195 1064221196 /nfs/dbraw/zinc/22/11/96/1064221196.db2.gz SBYIFGDEBNVLDX-GOSISDBHSA-N 0 0 463.560 3.032 20 5 JGBDRN CN(Cc1ccccc1[N+](=O)[O-])c1nnc(CN2CCCC2=O)n1CCCC1CCOCC1 ZINC001298366691 1064221841 /nfs/dbraw/zinc/22/18/41/1064221841.db2.gz KTPGALUYHZCFRF-UHFFFAOYSA-N 0 0 456.547 3.152 20 5 JGBDRN CN(Cc1ccccc1[N+](=O)[O-])c1nnc(CN2CCCC2=O)n1C[C@](C)(O)C1CCCCC1 ZINC001298368201 1064222354 /nfs/dbraw/zinc/22/23/54/1064222354.db2.gz VGJBDZAJAKBDFA-DEOSSOPVSA-N 0 0 470.574 3.276 20 5 JGBDRN CN(Cc1ccccc1[N+](=O)[O-])c1nnc([C@H]2CCCO2)n1CCCN1CCCCCC1=O ZINC001298368579 1064222401 /nfs/dbraw/zinc/22/24/01/1064222401.db2.gz YLEOJFUERJRRPU-HXUWFJFHSA-N 0 0 456.547 3.467 20 5 JGBDRN O=C(NC1(Cc2ccc(F)cc2Br)CCOCC1)c1c[nH]c(=O)c([N+](=O)[O-])c1 ZINC001298390837 1064229561 /nfs/dbraw/zinc/22/95/61/1064229561.db2.gz ZTSIFLMJMCIROH-UHFFFAOYSA-N 0 0 454.252 3.119 20 5 JGBDRN CN(Cc1ncc(Cl)n1C)c1nnc(-c2cccc([N+](=O)[O-])c2)n1C[C@H]1CCC[C@H](O)C1 ZINC001298448507 1064256703 /nfs/dbraw/zinc/25/67/03/1064256703.db2.gz YVHDWGJRHBXLGB-YOEHRIQHSA-N 0 0 459.938 3.428 20 5 JGBDRN CN(CCc1cccc([N+](=O)[O-])c1)c1nnc(Cc2ccsc2)n1C[C@@]1(C)COCCO1 ZINC001298614788 1064386534 /nfs/dbraw/zinc/38/65/34/1064386534.db2.gz IHMPMUWOXBPBPM-QFIPXVFZSA-N 0 0 457.556 3.323 20 5 JGBDRN CN(CCc1ccccc1[N+](=O)[O-])c1nnc([C@@H]2CCOC2)n1CC1CN(C(=O)OC(C)(C)C)C1 ZINC001298621145 1064392774 /nfs/dbraw/zinc/39/27/74/1064392774.db2.gz KXUQQBKAUKSFCM-LJQANCHMSA-N 0 0 486.573 3.236 20 5 JGBDRN CN(CCc1ccccc1[N+](=O)[O-])c1nnc(Cc2cccnc2)n1CCNC(=O)C(C)(C)C ZINC001298620868 1064392787 /nfs/dbraw/zinc/39/27/87/1064392787.db2.gz IBFLUZHZTLTECK-UHFFFAOYSA-N 0 0 465.558 3.013 20 5 JGBDRN Cc1cc(C(=O)N2CCC[C@H]2C(=O)N2CCC(CO)(c3ccccc3)CC2)ccc1[N+](=O)[O-] ZINC001298651636 1064425961 /nfs/dbraw/zinc/42/59/61/1064425961.db2.gz KOTMWBYKQROUDG-QFIPXVFZSA-N 0 0 451.523 3.061 20 5 JGBDRN CN(CCCn1c(-c2cccnc2)nnc1N1CCC(n2cc([N+](=O)[O-])cn2)CC1)CC(F)(F)F ZINC001298669733 1064451874 /nfs/dbraw/zinc/45/18/74/1064451874.db2.gz KFCSKJRRFJVOLR-UHFFFAOYSA-N 0 0 493.494 3.171 20 5 JGBDRN CN(CCCn1c(C2CCC2)nnc1N1CCN(c2ccc([N+](=O)[O-])nc2)CC1)CC(F)(F)F ZINC001298672127 1064456103 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/nfs/dbraw/zinc/58/84/81/1064588481.db2.gz UXMZLNUQDXMPBO-MAUKXSAKSA-N 0 0 468.480 3.353 20 5 JGBDRN Cn1cccc1-c1nnc(N2CCC(n3cc([N+](=O)[O-])cn3)CC2)n1CC(F)(F)Br ZINC001298859262 1064662557 /nfs/dbraw/zinc/66/25/57/1064662557.db2.gz ZMZLJQVBGBOFGW-UHFFFAOYSA-N 0 0 485.293 3.218 20 5 JGBDRN CNC(=O)[C@]1(C)CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@H](C)c2nc(C)cs2)C1 ZINC001299003800 1064783892 /nfs/dbraw/zinc/78/38/92/1064783892.db2.gz APJQLPFMRSAVKQ-RCDICMHDSA-N 0 0 469.571 3.384 20 5 JGBDRN CNC(=O)[C@@]1(C)CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC2CCC(OC)CC2)C1 ZINC001299006018 1064788879 /nfs/dbraw/zinc/78/88/79/1064788879.db2.gz MMUSCHTVPZEPNT-RNNUUBKPSA-N 0 0 456.547 3.021 20 5 JGBDRN CNC(=O)[C@]1(C)CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC2CCC(OC)CC2)C1 ZINC001299006017 1064788895 /nfs/dbraw/zinc/78/88/95/1064788895.db2.gz MMUSCHTVPZEPNT-KNIBVPGVSA-N 0 0 456.547 3.021 20 5 JGBDRN CNC(=O)[C@@]1(C)CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCCC(C)(C)COC)C1 ZINC001299007354 1064790577 /nfs/dbraw/zinc/79/05/77/1064790577.db2.gz SIJYBPOLSMRRGI-QHCPKHFHSA-N 0 0 458.563 3.269 20 5 JGBDRN CNC(=O)c1ccn([C@H]2CCCN(c3nnc(-c4cccc([N+](=O)[O-])c4)n3CCSC(C)C)C2)n1 ZINC001299062264 1064857523 /nfs/dbraw/zinc/85/75/23/1064857523.db2.gz YPUZCEZPKGJSQQ-IBGZPJMESA-N 0 0 498.613 3.393 20 5 JGBDRN C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1C[C@@H](c2cnn(C)c2)[C@H](NC(=O)OC(C)(C)C)C1 ZINC001299769391 1064966956 /nfs/dbraw/zinc/96/69/56/1064966956.db2.gz ONVVSFQNCNOFTC-MDASCCDHSA-N 0 0 475.571 3.328 20 5 JGBDRN Cn1cc([C@@H]2CN(C(=O)C(C)(C)c3ccccc3[N+](=O)[O-])C[C@H]2NC(=O)OC(C)(C)C)cn1 ZINC001299771111 1064968782 /nfs/dbraw/zinc/96/87/82/1064968782.db2.gz CAHPEYIGLCOKEA-FUHWJXTLSA-N 0 0 457.531 3.125 20 5 JGBDRN Cc1cc([N+](=O)[O-])c(F)c(C(=O)N2C[C@@H](c3cnn(C)c3)[C@H](NC(=O)OC(C)(C)C)C2)c1F ZINC001299772916 1064971911 /nfs/dbraw/zinc/97/19/11/1064971911.db2.gz ZNWWZPJTICOKPH-UONOGXRCSA-N 0 0 465.457 3.048 20 5 JGBDRN COC1(Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CCCN(C(C)=O)CC2)CCCCC1 ZINC001299799867 1064997935 /nfs/dbraw/zinc/99/79/35/1064997935.db2.gz DYWWANBSKQZLDB-UHFFFAOYSA-N 0 0 456.547 3.261 20 5 JGBDRN CO[C@]1(Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N(C)Cc2cnc(C(C)C)nc2)CCOC1 ZINC001299800313 1064998392 /nfs/dbraw/zinc/99/83/92/1064998392.db2.gz JQGLDOXGJIKOBF-QHCPKHFHSA-N 0 0 467.530 3.209 20 5 JGBDRN CC[C@@H](Nc1c([N+](=O)[O-])c(C)nn1C)C(=O)Nc1ccc(C(=O)NCc2ccccc2)cc1 ZINC001299846824 1065047780 /nfs/dbraw/zinc/04/77/80/1065047780.db2.gz SELNDJLPRPSKRA-LJQANCHMSA-N 0 0 450.499 3.396 20 5 JGBDRN CN(CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)c1cc2c(ccc3ccccc23)[nH]1 ZINC001299862985 1065080339 /nfs/dbraw/zinc/08/03/39/1065080339.db2.gz CDBMKIVRBRBFAY-UHFFFAOYSA-N 0 0 452.492 3.280 20 5 JGBDRN Cc1ccc(S(=O)(=O)NCCn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CCC[C@H]2C)s1 ZINC001492438329 1065495034 /nfs/dbraw/zinc/49/50/34/1065495034.db2.gz HZGUKZMPTQRCCA-CQSZACIVSA-N 0 0 476.584 3.190 20 5 JGBDRN Cc1ccc(S(=O)(=O)NCCn2c(C)nnc2N(Cc2ccc([N+](=O)[O-])cc2)C2CC2)s1 ZINC001492438335 1065495129 /nfs/dbraw/zinc/49/51/29/1065495129.db2.gz IHBASDMETBBQER-UHFFFAOYSA-N 0 0 476.584 3.012 20 5 JGBDRN Cc1ccc(S(=O)(=O)NCCn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CCC[C@@H]2C)s1 ZINC001492438328 1065495150 /nfs/dbraw/zinc/49/51/50/1065495150.db2.gz HZGUKZMPTQRCCA-AWEZNQCLSA-N 0 0 476.584 3.190 20 5 JGBDRN CO[C@H]1CN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2Cc2ccc(NC(C)=O)nc2)CC[C@@H]1C ZINC001300797286 1065529250 /nfs/dbraw/zinc/52/92/50/1065529250.db2.gz WNKUVGBTIFRTMZ-YWZLYKJASA-N 0 0 465.514 3.116 20 5 JGBDRN CO[C@@H]1COCC[C@H]1Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCC[C@H](C(F)F)C1 ZINC001300852255 1065597641 /nfs/dbraw/zinc/59/76/41/1065597641.db2.gz CVWVWUPBTSDYOC-XYJFISCASA-N 0 0 451.474 3.386 20 5 JGBDRN COCC(C)(C)CCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCC(N2CCNC2=O)CC1 ZINC001300913675 1065713424 /nfs/dbraw/zinc/71/34/24/1065713424.db2.gz DSSNKBXYMUNGNW-UHFFFAOYSA-N 0 0 485.589 3.300 20 5 JGBDRN COCC(C)(C)Cn1c(CCc2ccccc2)nnc1N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC001300946514 1065749883 /nfs/dbraw/zinc/74/98/83/1065749883.db2.gz HZYFZCMPBOYHBO-UHFFFAOYSA-N 0 0 479.585 3.366 20 5 JGBDRN COC[C@H](C)Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCC[C@@H](NC(=O)C(C)(C)C)C1 ZINC001300957714 1065763073 /nfs/dbraw/zinc/76/30/73/1065763073.db2.gz HYMWRJHGKBDTDW-SJLPKXTDSA-N 0 0 458.563 3.267 20 5 JGBDRN COC[C@@H](C)Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)[C@@H]1CCCN(c2cccnn2)C1 ZINC001300959247 1065766912 /nfs/dbraw/zinc/76/69/12/1065766912.db2.gz SKZUOPIFAUBNQX-FXAWDEMLSA-N 0 0 466.546 3.031 20 5 JGBDRN COC[C@H](C)Cn1c(Cc2ccc(F)cc2)nnc1N1CCC(n2cc([N+](=O)[O-])cn2)CC1 ZINC001300979895 1065790344 /nfs/dbraw/zinc/79/03/44/1065790344.db2.gz RHYBVAFWJVVIGP-MRXNPFEDSA-N 0 0 457.510 3.237 20 5 JGBDRN COC[C@H](F)Cn1c([C@@H](C)Oc2ccc(F)cc2)nnc1N1CCC(n2cc([N+](=O)[O-])cn2)CC1 ZINC001301040074 1065883159 /nfs/dbraw/zinc/88/31/59/1065883159.db2.gz LORBUJPPDWTUQH-NVXWUHKLSA-N 0 0 491.499 3.488 20 5 JGBDRN COC[C@H](F)Cn1c(Cc2ccccc2C)nnc1N1CCC(n2ccc([N+](=O)[O-])n2)CC1 ZINC001301070711 1065922586 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/nfs/dbraw/zinc/16/44/46/1066164446.db2.gz SMHIXRATRRJEQX-SFHVURJKSA-N 0 0 450.538 3.324 20 5 JGBDRN COCC[C@](C)(O)Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCC[C@@H](n2nc(C)cc2C)C1 ZINC001301439916 1066245380 /nfs/dbraw/zinc/24/53/80/1066245380.db2.gz HYQBCFWVGNUBSP-QPPBQGQZSA-N 0 0 483.573 3.296 20 5 JGBDRN COCCNC(=O)C1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC2=CCCCC2)CC1 ZINC001301950743 1066248306 /nfs/dbraw/zinc/24/83/06/1066248306.db2.gz HWEIPZMTDPNFLP-UHFFFAOYSA-N 0 0 468.558 3.333 20 5 JGBDRN CCOc1cccc([N+](=O)[O-])c1C(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)C(=O)C1 ZINC001301983281 1066292245 /nfs/dbraw/zinc/29/22/45/1066292245.db2.gz BFYCGXMSEFJFLS-UHFFFAOYSA-N 0 0 451.401 3.497 20 5 JGBDRN C[C@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc(-c2cccc([N+](=O)[O-])c2)n1C[C@@H]1CCCCN1C1CC1 ZINC001301985611 1066296728 /nfs/dbraw/zinc/29/67/28/1066296728.db2.gz YVKHPCSFJFDNKQ-LZJOCLMNSA-N 0 0 490.630 3.128 20 5 JGBDRN CC(C)(C)C(=O)N1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@@H]2CCSC2)CC1 ZINC001302004349 1066340375 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ZINC001164834474 720499169 /nfs/dbraw/zinc/49/91/69/720499169.db2.gz SIWRFQWNKKWQLA-YCPHGPKFSA-N 0 0 458.893 3.432 20 5 JGBDRN O=C(Nc1cccnc1)[C@@]12CCO[C@H]1CCN(C(F)(F)c1ccc([N+](=O)[O-])c(Cl)n1)C2 ZINC001164723108 720499162 /nfs/dbraw/zinc/49/91/62/720499162.db2.gz BWAXVNSANTVNJW-MAUKXSAKSA-N 0 0 453.833 3.207 20 5 JGBDRN O=C(N[C@@H]1CN(C(F)(F)c2cc(-c3ccccc3[N+](=O)[O-])nnc2Cl)[C@H]2COC[C@@H]21)C1CCC1 ZINC001164847708 720805054 /nfs/dbraw/zinc/80/50/54/720805054.db2.gz NKRMWFVNHKSTIC-BJZITVGISA-N 0 0 493.898 3.370 20 5 JGBDRN CN(Cc1ccccn1)C(=O)[C@@H]1C[C@@H]2OCC[C@H]2N(C(F)(F)c2cnc(Cl)c([N+](=O)[O-])c2)C1 ZINC001164763531 721011839 /nfs/dbraw/zinc/01/18/39/721011839.db2.gz YCFGDYAFABUIIK-QBIMZIAESA-N 0 0 481.887 3.226 20 5 JGBDRN CN(Cc1ccccn1)C(=O)[C@@H]1C[C@@H]2OCC[C@H]2N(C(F)(F)c2ccc([N+](=O)[O-])c(Cl)n2)C1 ZINC001164758658 721013094 /nfs/dbraw/zinc/01/30/94/721013094.db2.gz IVFPECICVBRYRB-UNEWFSDZSA-N 0 0 481.887 3.226 20 5 JGBDRN 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CC(C)N(Cc1ccc([N+](=O)[O-])cc1)c1nnc([C@@H]2CCC(=O)N2)n1CCCOC(F)(F)F ZINC001303284543 1067810864 /nfs/dbraw/zinc/81/08/64/1067810864.db2.gz OHXIPGGJXKYHQG-INIZCTEOSA-N 0 0 470.452 3.479 20 5 JGBDRN CC(C)N(Cc1ccc([N+](=O)[O-])cc1)c1nnc(-c2cccnc2)n1CC(=O)NCC(F)F ZINC001303284674 1067811613 /nfs/dbraw/zinc/81/16/13/1067811613.db2.gz UDNJUGVHHACRFX-UHFFFAOYSA-N 0 0 459.457 3.045 20 5 JGBDRN CC(C)NC(=O)c1nnc(N(C)CCc2cccc([N+](=O)[O-])c2)n1CC1(O)CCCCCC1 ZINC001303340113 1067868378 /nfs/dbraw/zinc/86/83/78/1067868378.db2.gz GPKKXKLSQZWJJQ-UHFFFAOYSA-N 0 0 458.563 3.089 20 5 JGBDRN CC(C)NC(=O)c1nnc(N(Cc2ccc([N+](=O)[O-])cc2)C2CC2)n1C[C@@H]1CCOC[C@@H]1C ZINC001303343866 1067872227 /nfs/dbraw/zinc/87/22/27/1067872227.db2.gz WMZRNNIIMAHOGX-WMZOPIPTSA-N 0 0 456.547 3.166 20 5 JGBDRN C[S@](=N)(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2NCc2ccccc2Cl)CC1 ZINC001303353194 1067880465 /nfs/dbraw/zinc/88/04/65/1067880465.db2.gz LALWSQXZOTXHJR-SSEXGKCCSA-N 0 0 451.936 3.210 20 5 JGBDRN Cc1nnc(N(Cc2ccc([N+](=O)[O-])cc2)C(C)C)n1CCCN1C(=O)NC2(CCCC2)C1=O ZINC001304804619 1067886452 /nfs/dbraw/zinc/88/64/52/1067886452.db2.gz SEPHJOLZXRCCPA-UHFFFAOYSA-N 0 0 469.546 3.164 20 5 JGBDRN Cc1nnc(N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)n1Cc1ccc(OCC(C)C)cc1 ZINC001304853241 1067905034 /nfs/dbraw/zinc/90/50/34/1067905034.db2.gz JDLZXABOCYSGGB-UHFFFAOYSA-N 0 0 451.531 3.299 20 5 JGBDRN O=C(CCc1cc(Cl)ccc1Br)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC001303377743 1067907568 /nfs/dbraw/zinc/90/75/68/1067907568.db2.gz RYIRBPUJDWLWCW-SJLPKXTDSA-N 0 0 457.708 3.154 20 5 JGBDRN COc1ccc(CNC(=O)[C@@H](CCSC)NC(=O)c2cccc([N+](=O)[O-])c2)cc1Cl ZINC001303404620 1067933275 /nfs/dbraw/zinc/93/32/75/1067933275.db2.gz QNJPEHKNGJCGBM-QGZVFWFLSA-N 0 0 451.932 3.425 20 5 JGBDRN C[C@@H]1C[C@H](CCn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CCC(S(C)(=O)=O)CC2)CCO1 ZINC001304929830 1067978804 /nfs/dbraw/zinc/97/88/04/1067978804.db2.gz DCWUEQCVPJAMLX-IAGOWNOFSA-N 0 0 477.587 3.072 20 5 JGBDRN CCOC(=O)[C@H](CC1CN(C(=O)OC(C)(C)C)C1)NC(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC001303515738 1068049547 /nfs/dbraw/zinc/04/95/47/1068049547.db2.gz ZOGFSRNESDEBDM-HNNXBMFYSA-N 0 0 455.895 3.167 20 5 JGBDRN C[C@@H]1CCCC[C@@H]1OCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)CCN1CCOCC1 ZINC001305007687 1068049600 /nfs/dbraw/zinc/04/96/00/1068049600.db2.gz YOFMEMHLZRCEIW-KNQAVFIVSA-N 0 0 472.590 3.217 20 5 JGBDRN CC(C)OCCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCO[C@](C)(c2cnn(C)c2)C1 ZINC001303546623 1068074117 /nfs/dbraw/zinc/07/41/17/1068074117.db2.gz NBIFYTAGSAUDTJ-QHCPKHFHSA-N 0 0 469.546 3.154 20 5 JGBDRN COC(=O)C1CC2(C1)CN(C(=O)c1cccc([N+](=O)[O-])c1Cl)C[C@H]2C(=O)OC(C)(C)C ZINC001303559639 1068084316 /nfs/dbraw/zinc/08/43/16/1068084316.db2.gz DBVTUAYPRWUFMD-BJJGWYPJSA-N 0 0 452.891 3.231 20 5 JGBDRN C[C@@H]1CCCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@H](N2CCOCC2)C(F)(F)F)C1 ZINC001305033861 1068091215 /nfs/dbraw/zinc/09/12/15/1068091215.db2.gz XLVAQOAKYGKOHY-QAPCUYQASA-N 0 0 468.480 3.353 20 5 JGBDRN C[C@@H]1CCCN1c1nnc(-c2cccc([N+](=O)[O-])c2)n1CC[C@H](C(F)F)N1CCOCC1 ZINC001305053145 1068116888 /nfs/dbraw/zinc/11/68/88/1068116888.db2.gz IIZADSXPCJHNJC-CRAIPNDOSA-N 0 0 450.490 3.198 20 5 JGBDRN CCOC(=O)[C@@H]1[C@@H]2CCN(C(=O)c3cc(OC)c(OCc4ccccc4)cc3[N+](=O)[O-])C[C@@H]21 ZINC001303654192 1068185592 /nfs/dbraw/zinc/18/55/92/1068185592.db2.gz OIKNVQBJZYLDJI-TVTNDZMWSA-N 0 0 454.479 3.454 20 5 JGBDRN C[C@@H]1CN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@@](C)(O)C2CC2)C[C@@H](C(F)(F)F)O1 ZINC001305141620 1068237486 /nfs/dbraw/zinc/23/74/86/1068237486.db2.gz AAMYNUSRKLRAPJ-RNRVQEDPSA-N 0 0 455.437 3.170 20 5 JGBDRN C[C@H]1CN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@H]2CCCO2)CCN1C(=O)OC(C)(C)C ZINC001305142206 1068239137 /nfs/dbraw/zinc/23/91/37/1068239137.db2.gz MXKJGNPNEQQDPE-QFBILLFUSA-N 0 0 472.546 3.478 20 5 JGBDRN C[C@H](Cn1c(-c2cnn(C)c2)nnc1N(C)Cc1ccccc1[N+](=O)[O-])N(C)C(=O)OC(C)(C)C ZINC001303704539 1068249560 /nfs/dbraw/zinc/24/95/60/1068249560.db2.gz HUWHTKJOCJYSJE-MRXNPFEDSA-N 0 0 484.561 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JGBDRN C[C@@H]1N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[C@H](C(F)F)N2CCOCC2)CCOC1(C)C ZINC001305242677 1068393943 /nfs/dbraw/zinc/39/39/43/1068393943.db2.gz YUCVVUKIRMHDPK-QFBILLFUSA-N 0 0 494.543 3.213 20 5 JGBDRN C[C@H]1OCC[C@]1(O)Cn1c(CC(C)(C)C)nnc1N1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1 ZINC001305247952 1068403222 /nfs/dbraw/zinc/40/32/22/1068403222.db2.gz QFCLUKXQWQGURS-OSPHWJPCSA-N 0 0 473.574 3.363 20 5 JGBDRN Cc1cc(C(=O)NCC(=O)N=[S@](C)(=O)c2cccc(Br)c2)ccc1[N+](=O)[O-] ZINC001305251584 1068410535 /nfs/dbraw/zinc/41/05/35/1068410535.db2.gz IZHFATPRJFSZRK-HHHXNRCGSA-N 0 0 454.302 3.079 20 5 JGBDRN COc1cc(C(=O)N[C@@H]2CC[C@@H](O)[C@@H](O)CC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC001303826484 1068443746 /nfs/dbraw/zinc/44/37/46/1068443746.db2.gz BNUZPGFCXYUHJU-XGBSXSJOSA-N 0 0 450.875 3.443 20 5 JGBDRN CCC(=O)N[C@@H]1CCCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC(=O)N(C)C2CCCCC2)C1 ZINC001305267103 1068452067 /nfs/dbraw/zinc/45/20/67/1068452067.db2.gz UWRFRCHZUQFQEP-LJQANCHMSA-N 0 0 497.600 3.139 20 5 JGBDRN CC[C@@H](C)[C@@](C)(O)Cn1c(-c2noc3c2COCC3)nnc1N(C)CCc1ccccc1[N+](=O)[O-] ZINC001305329159 1068553256 /nfs/dbraw/zinc/55/32/56/1068553256.db2.gz QWAQSEOGCYSJNB-GYCJOSAFSA-N 0 0 484.557 3.390 20 5 JGBDRN CC[C@H](C)[C@](C)(O)Cn1c([C@H]2CCC(=O)N2)nnc1N(Cc1ccc([N+](=O)[O-])cc1)C(C)C ZINC001305334060 1068564164 /nfs/dbraw/zinc/56/41/64/1068564164.db2.gz REYXIIZQRHJJOE-XKDCRVNJSA-N 0 0 458.563 3.350 20 5 JGBDRN CC[C@@H](C)[C@H](Cn1c(-c2cnccn2)nnc1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)OC ZINC001305348847 1068591831 /nfs/dbraw/zinc/59/18/31/1068591831.db2.gz BWZYNRIXZFJRRH-UTKZUKDTSA-N 0 0 466.546 3.031 20 5 JGBDRN CC[C@H](C)[C@@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCO[C@](C)(c2cnn(C)c2)C1)OC ZINC001305353551 1068601322 /nfs/dbraw/zinc/60/13/22/1068601322.db2.gz ZCMOJKNSYDKIKE-UQJUWTFNSA-N 0 0 483.573 3.400 20 5 JGBDRN C[C@]1(C(N)=O)CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2Cc2cccc(C(F)(F)F)n2)C1 ZINC001303946612 1068606646 /nfs/dbraw/zinc/60/66/46/1068606646.db2.gz FNWQVOJHZUMYMA-FQEVSTJZSA-N 0 0 475.431 3.017 20 5 JGBDRN CC[C@H](C)c1nnc(N2CCN(c3ccccc3[N+](=O)[O-])CC2)n1CC1(COC)CCOCC1 ZINC001305524697 1068777705 /nfs/dbraw/zinc/77/77/05/1068777705.db2.gz BLKPYWDBQPJACV-IBGZPJMESA-N 0 0 472.590 3.470 20 5 JGBDRN CC[C@@H](C)c1nnc(N2CCN(c3cccc([N+](=O)[O-])c3)CC2)n1CCC(=O)N[C@@H](C)CC ZINC001305626493 1068923283 /nfs/dbraw/zinc/92/32/83/1068923283.db2.gz QKYWAZYSFNZOQH-MSOLQXFVSA-N 0 0 457.579 3.331 20 5 JGBDRN CC[C@H](C)NC(=O)CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CC[C@H]([C@@H]2CCOC2)C1 ZINC001305628420 1068928849 /nfs/dbraw/zinc/92/88/49/1068928849.db2.gz IOZWPQDHEPAPJR-YTQUADARSA-N 0 0 456.547 3.021 20 5 JGBDRN CCC(CC)(Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CC[C@H](CN2CCOCC2)C1)OC ZINC001305688312 1069051760 /nfs/dbraw/zinc/05/17/60/1069051760.db2.gz SWFYZGQZXLCWCD-LJQANCHMSA-N 0 0 472.590 3.217 20 5 JGBDRN CCC(CC)(Cn1c(Cc2ccccn2)nnc1N1CCC(n2cc([N+](=O)[O-])cn2)CC1)OC ZINC001305695466 1069068633 /nfs/dbraw/zinc/06/86/33/1069068633.db2.gz DHVDMPPXXCQXPI-UHFFFAOYSA-N 0 0 468.562 3.415 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CN(Cc1cccnc1)[C@@H]1CN(c2cc3ncnc(Cl)c3cc2[N+](=O)[O-])[C@@H]2CCCO[C@H]12 ZINC001164808411 721542613 /nfs/dbraw/zinc/54/26/13/721542613.db2.gz RXOCWNKPTOYZOT-UIFIKXQLSA-N 0 0 454.918 3.455 20 5 JGBDRN Cc1cccc(CN2CCO[C@@H]3CN(C(F)(F)c4cnc(Cl)c([N+](=O)[O-])c4)CC[C@H]3C2=O)n1 ZINC001164805002 721601872 /nfs/dbraw/zinc/60/18/72/721601872.db2.gz ZIUQHXXOCQIACZ-SJLPKXTDSA-N 0 0 481.887 3.145 20 5 JGBDRN Cc1cccc(CN2CCO[C@@H]3CN(C(F)(F)c4cnc(Cl)c([N+](=O)[O-])c4)CC[C@@H]3C2=O)n1 ZINC001164805001 721601887 /nfs/dbraw/zinc/60/18/87/721601887.db2.gz ZIUQHXXOCQIACZ-FUHWJXTLSA-N 0 0 481.887 3.145 20 5 JGBDRN COC(=O)c1nc(Cl)nc(N2CCc3c(CN(C)Cc4ccco4)cncc3C2)c1[N+](=O)[O-] ZINC001164907873 721748632 /nfs/dbraw/zinc/74/86/32/721748632.db2.gz BYZYPJBJSUXJQF-UHFFFAOYSA-N 0 0 472.889 3.008 20 5 JGBDRN O=[N+]([O-])c1ccc(C(F)(F)N2CCO[C@H]3[C@H]2CC[C@@H]3OCCCn2cccn2)nc1Cl ZINC001165016969 721780187 /nfs/dbraw/zinc/78/01/87/721780187.db2.gz FVVLBECLPWZEJO-KMFMINBZSA-N 0 0 457.865 3.228 20 5 JGBDRN CCOC(=O)c1nc(Cl)nc(N(C)C2CCN(Cc3c(OC)cccc3OC)CC2)c1[N+](=O)[O-] ZINC001165023442 721838125 /nfs/dbraw/zinc/83/81/25/721838125.db2.gz XLDPQQBYWJKSIX-UHFFFAOYSA-N 0 0 493.948 3.333 20 5 JGBDRN Cc1noc(C)c1CN1CCO[C@@H]2CN(c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)nn3)C[C@H]21 ZINC001164950947 721961077 /nfs/dbraw/zinc/96/10/77/721961077.db2.gz YGKRAMKDBMFZRY-NHCUHLMSSA-N 0 0 470.917 3.400 20 5 JGBDRN CS(=O)(=O)N1C[C@H]2CCCN(C(F)(F)c3cc(-c4cccc([N+](=O)[O-])c4)nnc3Cl)[C@@H]2C1 ZINC001164947595 721986273 /nfs/dbraw/zinc/98/62/73/721986273.db2.gz CUBBILJXOSPFAK-CXAGYDPISA-N 0 0 487.916 3.110 20 5 JGBDRN CS(=O)(=O)N1C[C@H]2CN(C(F)(F)c3cc([N+](=O)[O-])cnc3Cl)C[C@@H]2c2ccccc21 ZINC001164972380 722089825 /nfs/dbraw/zinc/08/98/25/722089825.db2.gz GUDWKVXSEWCIMX-RISCZKNCSA-N 0 0 458.874 3.188 20 5 JGBDRN CS(=O)(=O)N1C[C@@H]2CN(C(F)(F)c3cc([N+](=O)[O-])cnc3Cl)C[C@H]2c2ccccc21 ZINC001164972381 722089898 /nfs/dbraw/zinc/08/98/98/722089898.db2.gz GUDWKVXSEWCIMX-SMDDNHRTSA-N 0 0 458.874 3.188 20 5 JGBDRN CS(=O)(=O)N1CC[C@@]2(c3ccccc3)CCN(C(F)(F)c3cnc(Cl)c([N+](=O)[O-])c3)C[C@H]12 ZINC001164993405 722186912 /nfs/dbraw/zinc/18/69/12/722186912.db2.gz ZFSNRBKBTPUTPI-PKOBYXMFSA-N 0 0 486.928 3.370 20 5 JGBDRN CS(=O)(=O)N1CC[C@]2(c3ccccc3)CCN(C(F)(F)c3ccc([N+](=O)[O-])c(Cl)n3)C[C@@H]12 ZINC001164991904 722186952 /nfs/dbraw/zinc/18/69/52/722186952.db2.gz QMAYGIJAJRYQOE-MJGOQNOKSA-N 0 0 486.928 3.370 20 5 JGBDRN CS(=O)(=O)N1CC[C@]2(c3ccccc3)CCN(C(F)(F)c3cc([N+](=O)[O-])cnc3Cl)C[C@@H]12 ZINC001164990263 722187025 /nfs/dbraw/zinc/18/70/25/722187025.db2.gz LBLSDCHNRXSYQY-MJGOQNOKSA-N 0 0 486.928 3.370 20 5 JGBDRN CC(=O)NCc1ncn2c1CN(C(F)(F)c1cc(-c3cccc([N+](=O)[O-])c3)nnc1Cl)CCC2 ZINC001164998937 722228863 /nfs/dbraw/zinc/22/88/63/722228863.db2.gz GGBCESUOMLCWAY-UHFFFAOYSA-N 0 0 491.886 3.493 20 5 JGBDRN O=C(c1ccco1)N1CCC[C@]2(C1)CN(C(F)(F)c1cnc(Cl)c([N+](=O)[O-])c1)CCO2 ZINC001165000764 722248653 /nfs/dbraw/zinc/24/86/53/722248653.db2.gz KPSCTFUEORNFSM-SFHVURJKSA-N 0 0 456.833 3.293 20 5 JGBDRN CN1CC(=O)N(c2cccc(F)c2)C[C@]12CCN(c1nc(Cl)c(Cl)cc1[N+](=O)[O-])C2 ZINC001165003609 722262448 /nfs/dbraw/zinc/26/24/48/722262448.db2.gz IXHDFZAVWQGCGI-LJQANCHMSA-N 0 0 454.289 3.363 20 5 JGBDRN