smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCN1CC[N@H+](C)C2(CCN(c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)nn3)CC2)C1=O ZINC001164644716 719282905 /nfs/dbraw/zinc/28/29/05/719282905.db2.gz RREULXAUCYVDAR-UHFFFAOYSA-N 1 2 474.949 2.465 20 5 JEBDLO COCCN1CC[N@@H+](C)C2(CCN(c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)nn3)CC2)C1=O ZINC001164644716 719282908 /nfs/dbraw/zinc/28/29/08/719282908.db2.gz RREULXAUCYVDAR-UHFFFAOYSA-N 1 2 474.949 2.465 20 5 JEBDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1ccc(-c2ccc(F)c([N+](=O)[O-])c2)nn1 ZINC001164705055 719875068 /nfs/dbraw/zinc/87/50/68/719875068.db2.gz NGLPFSWTRIEYFH-OPAMFIHVSA-N 1 2 459.478 2.424 20 5 JEBDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1ccc(-c2ccc(F)c([N+](=O)[O-])c2)nn1 ZINC001164705056 719875160 /nfs/dbraw/zinc/87/51/60/719875160.db2.gz NGLPFSWTRIEYFH-ZHRRBRCNSA-N 1 2 459.478 2.424 20 5 JEBDLO COc1cc(C)nc(N2CCC3(CC2)C(=O)N(Cc2csc(C)n2)CC[N@H+]3C)c1[N+](=O)[O-] ZINC001164823156 720368565 /nfs/dbraw/zinc/36/85/65/720368565.db2.gz BKWJJEYATODYOH-UHFFFAOYSA-N 1 2 460.560 2.385 20 5 JEBDLO COc1cc(C)nc(N2CCC3(CC2)C(=O)N(Cc2csc(C)n2)CC[N@@H+]3C)c1[N+](=O)[O-] ZINC001164823156 720368569 /nfs/dbraw/zinc/36/85/69/720368569.db2.gz BKWJJEYATODYOH-UHFFFAOYSA-N 1 2 460.560 2.385 20 5 JEBDLO Cc1cc(Cl)nc(N2Cc3ncn(C)c3[C@H](COCC[NH+]3CCOCC3)C2)c1[N+](=O)[O-] ZINC001164826995 720442440 /nfs/dbraw/zinc/44/24/40/720442440.db2.gz XXWFLJGXXAGNEA-HNNXBMFYSA-N 1 2 450.927 2.138 20 5 JEBDLO Cc1cc(Cl)c([N+](=O)[O-])c(N2Cc3ncn(C)c3[C@@H](COCC[NH+]3CCOCC3)C2)n1 ZINC001164827270 720445592 /nfs/dbraw/zinc/44/55/92/720445592.db2.gz ZTKHZVNNAOIDFU-OAHLLOKOSA-N 1 2 450.927 2.138 20 5 JEBDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1nc3ccccc3cc1[N+](=O)[O-])C2 ZINC001164832255 720462606 /nfs/dbraw/zinc/46/26/06/720462606.db2.gz RXEZUYZAHKQGRS-GOSISDBHSA-N 1 2 452.515 2.329 20 5 JEBDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1ccc(-c3ccc([N+](=O)[O-])cc3)nn1)C2 ZINC001164830256 720470188 /nfs/dbraw/zinc/47/01/88/720470188.db2.gz JXHCEFJYBRVPFS-LJQANCHMSA-N 1 2 479.541 2.238 20 5 JEBDLO CCOC(=O)c1nc(Cl)nc(N2CCCn3c(C[N@H+](C)C(C)C)nnc3C2)c1[N+](=O)[O-] ZINC001165008113 721695602 /nfs/dbraw/zinc/69/56/02/721695602.db2.gz IMKHIJDSBRTADM-UHFFFAOYSA-N 1 2 452.903 2.057 20 5 JEBDLO CCOC(=O)c1nc(Cl)nc(N2CCCn3c(C[N@@H+](C)C(C)C)nnc3C2)c1[N+](=O)[O-] ZINC001165008113 721695609 /nfs/dbraw/zinc/69/56/09/721695609.db2.gz IMKHIJDSBRTADM-UHFFFAOYSA-N 1 2 452.903 2.057 20 5 JEBDLO CCOC(=O)c1cc([N+](=O)[O-])cnc1N1CCC2(CC1)C(=O)NCC[N@H+]2Cc1ccccc1 ZINC001164946022 721976447 /nfs/dbraw/zinc/97/64/47/721976447.db2.gz ILJZSIPFVJVBCQ-UHFFFAOYSA-N 1 2 453.499 2.138 20 5 JEBDLO CCOC(=O)c1cc([N+](=O)[O-])cnc1N1CCC2(CC1)C(=O)NCC[N@@H+]2Cc1ccccc1 ZINC001164946022 721976449 /nfs/dbraw/zinc/97/64/49/721976449.db2.gz ILJZSIPFVJVBCQ-UHFFFAOYSA-N 1 2 453.499 2.138 20 5 JEBDLO COCCN1CC[N@H+](C)C2(CCN(c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)nn3)CC2)C1=O ZINC001164640812 719277804 /nfs/dbraw/zinc/27/78/04/719277804.db2.gz PSYNUEGGJXNAEE-UHFFFAOYSA-N 1 2 454.531 2.120 20 5 JEBDLO COCCN1CC[N@@H+](C)C2(CCN(c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)nn3)CC2)C1=O ZINC001164640812 719277810 /nfs/dbraw/zinc/27/78/10/719277810.db2.gz PSYNUEGGJXNAEE-UHFFFAOYSA-N 1 2 454.531 2.120 20 5 JEBDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(C(F)(F)F)nc(Cl)c1[N+](=O)[O-] ZINC001164701669 719869166 /nfs/dbraw/zinc/86/91/66/719869166.db2.gz GNHOGGWHGNGEMN-QFYYESIMSA-N 1 2 467.832 2.290 20 5 JEBDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1cc3ccc(Cl)nc3cc1[N+](=O)[O-])CC2 ZINC001164708640 719936667 /nfs/dbraw/zinc/93/66/67/719936667.db2.gz OARIDFBSDUWQQJ-UHFFFAOYSA-N 1 2 469.933 2.480 20 5 JEBDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1nc(Cl)nc3ccc([N+](=O)[O-])cc31)C2 ZINC001164822677 720442671 /nfs/dbraw/zinc/44/26/71/720442671.db2.gz GAFIQAZTBPVYOT-HNNXBMFYSA-N 1 2 487.948 2.378 20 5 JEBDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1nc(Cl)cc(Cl)c1[N+](=O)[O-])C2 ZINC001164824142 720449314 /nfs/dbraw/zinc/44/93/14/720449314.db2.gz MRQYKVAIMSUFGZ-CYBMUJFWSA-N 1 2 471.345 2.483 20 5 JEBDLO CSc1nc(Cl)c([N+](=O)[O-])c(N2CCO[C@]3(C2)COCC[N@H+](Cc2cccnc2)C3)n1 ZINC001164913015 721771566 /nfs/dbraw/zinc/77/15/66/721771566.db2.gz SYRUDYYXXXRZDC-LJQANCHMSA-N 1 2 466.951 2.263 20 5 JEBDLO CSc1nc(Cl)c([N+](=O)[O-])c(N2CCO[C@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)n1 ZINC001164913015 721771580 /nfs/dbraw/zinc/77/15/80/721771580.db2.gz SYRUDYYXXXRZDC-LJQANCHMSA-N 1 2 466.951 2.263 20 5 JEBDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1nc3ccccc3c(Cl)c1[N+](=O)[O-])CC2 ZINC001164709495 719904973 /nfs/dbraw/zinc/90/49/73/719904973.db2.gz WLXREWYWXXKXJZ-UHFFFAOYSA-N 1 2 469.933 2.480 20 5 JEBDLO Cc1ccc(-c2ccc(N3CCc4c(C(=O)N5CC[NH+](C)CC5)nn(C)c4C3)nn2)cc1[N+](=O)[O-] ZINC001164708255 719917303 /nfs/dbraw/zinc/91/73/03/719917303.db2.gz GNNWPKCZHDSFKC-UHFFFAOYSA-N 1 2 476.541 2.044 20 5 JEBDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1nccc3ccc([N+](=O)[O-])cc31)C2 ZINC001164832241 720467819 /nfs/dbraw/zinc/46/78/19/720467819.db2.gz RQTUPWCYTAFNDQ-SFHVURJKSA-N 1 2 452.515 2.329 20 5 JEBDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1nccc3cc([N+](=O)[O-])ccc31)C2 ZINC001164832593 720482890 /nfs/dbraw/zinc/48/28/90/720482890.db2.gz JWCKGGJXNKBPLH-GOSISDBHSA-N 1 2 452.515 2.329 20 5 JEBDLO O=c1cc(Cn2cc[nH+]c2)nc2n1CCCN(C(F)(F)c1cnc(Cl)c([N+](=O)[O-])c1)C2 ZINC001164856927 720895517 /nfs/dbraw/zinc/89/55/17/720895517.db2.gz IDRCVKPFFFQMNZ-UHFFFAOYSA-N 1 2 451.821 2.400 20 5 JEBDLO CSc1nc(Cl)nc(N2CCO[C@@]3(C2)COCC[N@H+](Cc2cccnc2)C3)c1[N+](=O)[O-] ZINC001164916426 721784760 /nfs/dbraw/zinc/78/47/60/721784760.db2.gz QVEHQKMPAHBATI-IBGZPJMESA-N 1 2 466.951 2.263 20 5 JEBDLO CSc1nc(Cl)nc(N2CCO[C@@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)c1[N+](=O)[O-] ZINC001164916426 721784764 /nfs/dbraw/zinc/78/47/64/721784764.db2.gz QVEHQKMPAHBATI-IBGZPJMESA-N 1 2 466.951 2.263 20 5 JEBDLO CSc1nc(Cl)c([N+](=O)[O-])c(N2CCO[C@@]3(C2)COCC[N@H+](Cc2cccnc2)C3)n1 ZINC001164913014 721772119 /nfs/dbraw/zinc/77/21/19/721772119.db2.gz SYRUDYYXXXRZDC-IBGZPJMESA-N 1 2 466.951 2.263 20 5 JEBDLO CSc1nc(Cl)c([N+](=O)[O-])c(N2CCO[C@@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)n1 ZINC001164913014 721772123 /nfs/dbraw/zinc/77/21/23/721772123.db2.gz SYRUDYYXXXRZDC-IBGZPJMESA-N 1 2 466.951 2.263 20 5 JEBDLO O=[N+]([O-])c1c(Cl)nc(Cl)nc1N1CCO[C@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164912655 721774826 /nfs/dbraw/zinc/77/48/26/721774826.db2.gz OBTKTZXVACPNMM-GOSISDBHSA-N 1 2 455.302 2.194 20 5 JEBDLO O=[N+]([O-])c1c(Cl)nc(Cl)nc1N1CCO[C@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164912655 721774829 /nfs/dbraw/zinc/77/48/29/721774829.db2.gz OBTKTZXVACPNMM-GOSISDBHSA-N 1 2 455.302 2.194 20 5 JEBDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1ccc(-c2ccc(F)c([N+](=O)[O-])c2)nn1 ZINC001164705054 719874983 /nfs/dbraw/zinc/87/49/83/719874983.db2.gz NGLPFSWTRIEYFH-KSFYIVLOSA-N 1 2 459.478 2.424 20 5 JEBDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1ccc([N+](=O)[O-])c(-c3ccc(F)cc3)n1)CC2 ZINC001164708316 719937597 /nfs/dbraw/zinc/93/75/97/719937597.db2.gz IRSBPRDBINTIGI-UHFFFAOYSA-N 1 2 479.516 2.480 20 5 JEBDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(C(F)(F)c1ccc([N+](=O)[O-])c(Cl)n1)C2 ZINC001164823410 720441124 /nfs/dbraw/zinc/44/11/24/720441124.db2.gz JGGXMPCFUWOBPU-CQSZACIVSA-N 1 2 486.907 2.374 20 5 JEBDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1ccc3ccc([N+](=O)[O-])cc3n1)C2 ZINC001164826991 720444339 /nfs/dbraw/zinc/44/43/39/720444339.db2.gz XUAAFAYONAIJJK-GOSISDBHSA-N 1 2 452.515 2.329 20 5 JEBDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1ccc(-c3ccc(F)c([N+](=O)[O-])c3)nn1)C2 ZINC001164833176 720478191 /nfs/dbraw/zinc/47/81/91/720478191.db2.gz MYFRGEWGVITBOP-SFHVURJKSA-N 1 2 497.531 2.377 20 5 JEBDLO Cn1ccnc1C(=O)NCc1c[nH+]c2n1CCN(C(F)(F)c1ccc([N+](=O)[O-])c(Cl)n1)CC2 ZINC001165016558 721765449 /nfs/dbraw/zinc/76/54/49/721765449.db2.gz XPUASXGLYOUWSG-UHFFFAOYSA-N 1 2 480.863 2.111 20 5 JEBDLO CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1N1CC[C@H]([NH+]2CCOCC2)C[C@@]1(C)C(=O)OC ZINC001164702054 719841859 /nfs/dbraw/zinc/84/18/59/719841859.db2.gz NNOHIBVTHFWPKE-RBZFPXEDSA-N 1 2 470.910 2.053 20 5 JEBDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(C(F)(F)F)nc(Cl)c1[N+](=O)[O-] ZINC001164701662 719869390 /nfs/dbraw/zinc/86/93/90/719869390.db2.gz GNHOGGWHGNGEMN-HWPZZCPQSA-N 1 2 467.832 2.290 20 5 JEBDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc(Cl)ncc4[N+](=O)[O-])CC3)C2=O)cs1 ZINC001164826714 720358651 /nfs/dbraw/zinc/35/86/51/720358651.db2.gz YJHPOESTLWFEEM-UHFFFAOYSA-N 1 2 451.940 2.116 20 5 JEBDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc(Cl)ncc4[N+](=O)[O-])CC3)C2=O)cs1 ZINC001164826714 720358654 /nfs/dbraw/zinc/35/86/54/720358654.db2.gz YJHPOESTLWFEEM-UHFFFAOYSA-N 1 2 451.940 2.116 20 5 JEBDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(C(F)(F)c1cnc(Cl)c([N+](=O)[O-])c1)C2 ZINC001164828609 720432326 /nfs/dbraw/zinc/43/23/26/720432326.db2.gz YKWZKMFEVLFZDD-AWEZNQCLSA-N 1 2 486.907 2.374 20 5 JEBDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1ccc3cccc([N+](=O)[O-])c3n1)C2 ZINC001164824589 720448640 /nfs/dbraw/zinc/44/86/40/720448640.db2.gz OCECZHZLNBHAFB-GOSISDBHSA-N 1 2 452.515 2.329 20 5 JEBDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1cc([N+](=O)[O-])cc3c(Cl)ncnc31)C2 ZINC001164834533 720483599 /nfs/dbraw/zinc/48/35/99/720483599.db2.gz TZOCGRASQZHDRM-HNNXBMFYSA-N 1 2 487.948 2.378 20 5 JEBDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1ccc([N+](=O)[O-])c(-c3ccccc3)n1)CC2 ZINC001164708102 719937931 /nfs/dbraw/zinc/93/79/31/719937931.db2.gz CEIZGARNSQVLIG-UHFFFAOYSA-N 1 2 461.526 2.341 20 5 JEBDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(C(F)(F)c1cc([N+](=O)[O-])cnc1Cl)C2 ZINC001164825548 720444295 /nfs/dbraw/zinc/44/42/95/720444295.db2.gz SARDWYBYBBJKEO-AWEZNQCLSA-N 1 2 486.907 2.374 20 5 JEBDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1ccc(-c3ccccc3[N+](=O)[O-])nn1)C2 ZINC001164829902 720475494 /nfs/dbraw/zinc/47/54/94/720475494.db2.gz HOQLXEVJRJOTHL-SFHVURJKSA-N 1 2 479.541 2.238 20 5 JEBDLO O=c1cc(Cn2cc[nH+]c2)nc2n1CCCN(C(F)(F)c1cc([N+](=O)[O-])cnc1Cl)C2 ZINC001164861888 720895228 /nfs/dbraw/zinc/89/52/28/720895228.db2.gz ZCVNAEDPLHMVMQ-UHFFFAOYSA-N 1 2 451.821 2.400 20 5 JEBDLO O=[N+]([O-])c1c(Cl)nc(Cl)nc1N1CCO[C@@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164912658 721774931 /nfs/dbraw/zinc/77/49/31/721774931.db2.gz OBTKTZXVACPNMM-SFHVURJKSA-N 1 2 455.302 2.194 20 5 JEBDLO O=[N+]([O-])c1c(Cl)nc(Cl)nc1N1CCO[C@@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164912658 721774933 /nfs/dbraw/zinc/77/49/33/721774933.db2.gz OBTKTZXVACPNMM-SFHVURJKSA-N 1 2 455.302 2.194 20 5 JEBDLO CCc1cc(N2CCc3c(C(=O)N4CC[NH+](C)CC4)nn(C)c3C2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164708108 719926170 /nfs/dbraw/zinc/92/61/70/719926170.db2.gz CJNYOBMZXWNGNM-UHFFFAOYSA-N 1 2 490.568 2.298 20 5 JEBDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(C(F)(F)c1cnc(Cl)c([N+](=O)[O-])c1)C2 ZINC001164828610 720432365 /nfs/dbraw/zinc/43/23/65/720432365.db2.gz YKWZKMFEVLFZDD-CQSZACIVSA-N 1 2 486.907 2.374 20 5 JEBDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1nc(Cl)c(Cl)cc1[N+](=O)[O-])C2 ZINC001164824109 720441812 /nfs/dbraw/zinc/44/18/12/720441812.db2.gz LYPAUDRZCKELDA-ZDUSSCGKSA-N 1 2 471.345 2.483 20 5 JEBDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1nccc3cc([N+](=O)[O-])ccc31)C2 ZINC001164832594 720483168 /nfs/dbraw/zinc/48/31/68/720483168.db2.gz JWCKGGJXNKBPLH-SFHVURJKSA-N 1 2 452.515 2.329 20 5 JEBDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1cc([N+](=O)[O-])cc3c(Cl)ncnc31)C2 ZINC001164834534 720483366 /nfs/dbraw/zinc/48/33/66/720483366.db2.gz TZOCGRASQZHDRM-OAHLLOKOSA-N 1 2 487.948 2.378 20 5 JEBDLO Cn1ccnc1C(=O)NCc1c[nH+]c2n1CCN(C(F)(F)c1cnc(Cl)c([N+](=O)[O-])c1)CC2 ZINC001165014251 721765342 /nfs/dbraw/zinc/76/53/42/721765342.db2.gz FVAVMZLXVJLCKU-UHFFFAOYSA-N 1 2 480.863 2.111 20 5 JEBDLO CSc1nc(Cl)nc(N2CCO[C@]3(C2)COCC[N@H+](Cc2cccnc2)C3)c1[N+](=O)[O-] ZINC001164916427 721786194 /nfs/dbraw/zinc/78/61/94/721786194.db2.gz QVEHQKMPAHBATI-LJQANCHMSA-N 1 2 466.951 2.263 20 5 JEBDLO CSc1nc(Cl)nc(N2CCO[C@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)c1[N+](=O)[O-] ZINC001164916427 721786196 /nfs/dbraw/zinc/78/61/96/721786196.db2.gz QVEHQKMPAHBATI-LJQANCHMSA-N 1 2 466.951 2.263 20 5 JEBDLO CCOC(=O)c1nc(Cl)nc(N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)c1[N+](=O)[O-] ZINC001164944473 721969268 /nfs/dbraw/zinc/96/92/68/721969268.db2.gz JDFYZWDQCXSNDR-UHFFFAOYSA-N 1 2 488.932 2.186 20 5 JEBDLO CCOC(=O)c1nc(Cl)nc(N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)c1[N+](=O)[O-] ZINC001164944473 721969269 /nfs/dbraw/zinc/96/92/69/721969269.db2.gz JDFYZWDQCXSNDR-UHFFFAOYSA-N 1 2 488.932 2.186 20 5 JEBDLO CCc1cc(N2CCC3(CC2)C(=O)N(CCOC)CC[N@H+]3C)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164644253 719281967 /nfs/dbraw/zinc/28/19/67/719281967.db2.gz FQVLGLVZXBJEBJ-UHFFFAOYSA-N 1 2 468.558 2.374 20 5 JEBDLO CCc1cc(N2CCC3(CC2)C(=O)N(CCOC)CC[N@@H+]3C)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164644253 719281969 /nfs/dbraw/zinc/28/19/69/719281969.db2.gz FQVLGLVZXBJEBJ-UHFFFAOYSA-N 1 2 468.558 2.374 20 5 JEBDLO CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1N1CC[C@@H]([NH+]2CCOCC2)C[C@@]1(C)C(=O)OC ZINC001164702059 719841948 /nfs/dbraw/zinc/84/19/48/719841948.db2.gz NNOHIBVTHFWPKE-XCLFUZPHSA-N 1 2 470.910 2.053 20 5 JEBDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(C(F)(F)F)nc(Cl)c1[N+](=O)[O-] ZINC001164701670 719869134 /nfs/dbraw/zinc/86/91/34/719869134.db2.gz GNHOGGWHGNGEMN-QLJPJBMISA-N 1 2 467.832 2.290 20 5 JEBDLO Cc1cc([N+](=O)[O-])c(N2Cc3ncn(C)c3[C@H](COCC[NH+]3CCOCC3)C2)nc1Cl ZINC001164825851 720443289 /nfs/dbraw/zinc/44/32/89/720443289.db2.gz VCGILURZCZHLEU-HNNXBMFYSA-N 1 2 450.927 2.138 20 5 JEBDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1ccc3ccc([N+](=O)[O-])cc3n1)C2 ZINC001164826992 720444134 /nfs/dbraw/zinc/44/41/34/720444134.db2.gz XUAAFAYONAIJJK-SFHVURJKSA-N 1 2 452.515 2.329 20 5 JEBDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1ccc3c(cccc3[N+](=O)[O-])n1)C2 ZINC001164822799 720450695 /nfs/dbraw/zinc/45/06/95/720450695.db2.gz HYUBJSZBAHEOJT-QGZVFWFLSA-N 1 2 452.515 2.329 20 5 JEBDLO COCCN1CC[N@H+](C)C2(CCN(c3cc(C)nc(-c4ccc([N+](=O)[O-])cc4)n3)CC2)C1=O ZINC001164644868 719281190 /nfs/dbraw/zinc/28/11/90/719281190.db2.gz VIPSWHTYNPLSEO-UHFFFAOYSA-N 1 2 454.531 2.120 20 5 JEBDLO COCCN1CC[N@@H+](C)C2(CCN(c3cc(C)nc(-c4ccc([N+](=O)[O-])cc4)n3)CC2)C1=O ZINC001164644868 719281193 /nfs/dbraw/zinc/28/11/93/719281193.db2.gz VIPSWHTYNPLSEO-UHFFFAOYSA-N 1 2 454.531 2.120 20 5 JEBDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)nn1)CC2 ZINC001164709128 719931117 /nfs/dbraw/zinc/93/11/17/719931117.db2.gz YJLKWLQTTIPMKE-UHFFFAOYSA-N 1 2 496.959 2.389 20 5 JEBDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1nc(Cl)nc3ccc([N+](=O)[O-])cc31)C2 ZINC001164822678 720442360 /nfs/dbraw/zinc/44/23/60/720442360.db2.gz GAFIQAZTBPVYOT-OAHLLOKOSA-N 1 2 487.948 2.378 20 5 JEBDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1ccc3cccc([N+](=O)[O-])c3n1)C2 ZINC001164824590 720448578 /nfs/dbraw/zinc/44/85/78/720448578.db2.gz OCECZHZLNBHAFB-SFHVURJKSA-N 1 2 452.515 2.329 20 5 JEBDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1ncc([N+](=O)[O-])c3ccccc31)C2 ZINC001164822373 720448922 /nfs/dbraw/zinc/44/89/22/720448922.db2.gz DFXSFNPDNREBCP-KRWDZBQOSA-N 1 2 452.515 2.329 20 5 JEBDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1ccc(-c3ccc(F)c([N+](=O)[O-])c3)nn1)C2 ZINC001164833172 720477538 /nfs/dbraw/zinc/47/75/38/720477538.db2.gz MYFRGEWGVITBOP-GOSISDBHSA-N 1 2 497.531 2.377 20 5 JEBDLO CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1N1CC[C@H]([NH+]2CCOCC2)C[C@]1(C)C(=O)OC ZINC001164702058 719841704 /nfs/dbraw/zinc/84/17/04/719841704.db2.gz NNOHIBVTHFWPKE-RNODOKPDSA-N 1 2 470.910 2.053 20 5 JEBDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1ccc(-c2ccc(F)c([N+](=O)[O-])c2)nn1 ZINC001164705053 719874878 /nfs/dbraw/zinc/87/48/78/719874878.db2.gz NGLPFSWTRIEYFH-AOMKIAJQSA-N 1 2 459.478 2.424 20 5 JEBDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1ccc3c(ccc(Cl)c3[N+](=O)[O-])n1)CC2 ZINC001164708726 719913474 /nfs/dbraw/zinc/91/34/74/719913474.db2.gz JCYUFSUIQVECJP-UHFFFAOYSA-N 1 2 469.933 2.480 20 5 JEBDLO Cc1cc(N2CCc3c(C(=O)N4CC[NH+](C)CC4)nn(C)c3C2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164709032 719929319 /nfs/dbraw/zinc/92/93/19/719929319.db2.gz WTNWZPANEPEVLO-UHFFFAOYSA-N 1 2 476.541 2.044 20 5 JEBDLO CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1N1CC[C@@H]([NH+]2CCOCC2)C[C@]1(C)C(=O)OC ZINC001164702060 719841693 /nfs/dbraw/zinc/84/16/93/719841693.db2.gz NNOHIBVTHFWPKE-ZUOKHONESA-N 1 2 470.910 2.053 20 5 JEBDLO CCOC(=O)c1cc([N+](=O)[O-])cnc1N1CCC2(CC1)C(=O)N(Cc1csc(C)n1)CC[N@H+]2C ZINC001164821129 720374814 /nfs/dbraw/zinc/37/48/14/720374814.db2.gz WVIYXAFUSMSICA-UHFFFAOYSA-N 1 2 488.570 2.245 20 5 JEBDLO CCOC(=O)c1cc([N+](=O)[O-])cnc1N1CCC2(CC1)C(=O)N(Cc1csc(C)n1)CC[N@@H+]2C ZINC001164821129 720374821 /nfs/dbraw/zinc/37/48/21/720374821.db2.gz WVIYXAFUSMSICA-UHFFFAOYSA-N 1 2 488.570 2.245 20 5 JEBDLO Cc1cc([N+](=O)[O-])c(N2Cc3ncn(C)c3[C@@H](COCC[NH+]3CCOCC3)C2)nc1Cl ZINC001164825855 720443827 /nfs/dbraw/zinc/44/38/27/720443827.db2.gz VCGILURZCZHLEU-OAHLLOKOSA-N 1 2 450.927 2.138 20 5 JEBDLO Cc1cc(Cl)c([N+](=O)[O-])c(N2Cc3ncn(C)c3[C@H](COCC[NH+]3CCOCC3)C2)n1 ZINC001164827267 720446063 /nfs/dbraw/zinc/44/60/63/720446063.db2.gz ZTKHZVNNAOIDFU-HNNXBMFYSA-N 1 2 450.927 2.138 20 5 JEBDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1nc(Cl)cc(Cl)c1[N+](=O)[O-])C2 ZINC001164824143 720448556 /nfs/dbraw/zinc/44/85/56/720448556.db2.gz MRQYKVAIMSUFGZ-ZDUSSCGKSA-N 1 2 471.345 2.483 20 5 JEBDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1ccc3c(cccc3[N+](=O)[O-])n1)C2 ZINC001164822797 720450224 /nfs/dbraw/zinc/45/02/24/720450224.db2.gz HYUBJSZBAHEOJT-KRWDZBQOSA-N 1 2 452.515 2.329 20 5 JEBDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1nccc3ccc([N+](=O)[O-])cc31)C2 ZINC001164832239 720468628 /nfs/dbraw/zinc/46/86/28/720468628.db2.gz RQTUPWCYTAFNDQ-GOSISDBHSA-N 1 2 452.515 2.329 20 5 JEBDLO Cn1ccnc1C(=O)NCc1c[nH+]c2n1CCN(C(F)(F)c1cc([N+](=O)[O-])cnc1Cl)CC2 ZINC001165015937 721765541 /nfs/dbraw/zinc/76/55/41/721765541.db2.gz TWARZLNNKXKLFB-UHFFFAOYSA-N 1 2 480.863 2.111 20 5 JEBDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(C(F)(F)F)nc(Cl)c1[N+](=O)[O-] ZINC001164701668 719869395 /nfs/dbraw/zinc/86/93/95/719869395.db2.gz GNHOGGWHGNGEMN-MGPLVRAMSA-N 1 2 467.832 2.290 20 5 JEBDLO CCOc1nc(N2CCC3(CC2)C(=O)N(Cc2csc(C)n2)CC[N@H+]3C)ccc1[N+](=O)[O-] ZINC001164819694 720375844 /nfs/dbraw/zinc/37/58/44/720375844.db2.gz GDYLMFUXTQDMCD-UHFFFAOYSA-N 1 2 460.560 2.467 20 5 JEBDLO CCOc1nc(N2CCC3(CC2)C(=O)N(Cc2csc(C)n2)CC[N@@H+]3C)ccc1[N+](=O)[O-] ZINC001164819694 720375853 /nfs/dbraw/zinc/37/58/53/720375853.db2.gz GDYLMFUXTQDMCD-UHFFFAOYSA-N 1 2 460.560 2.467 20 5 JEBDLO O=c1cc(Cn2cc[nH+]c2)nc2n1CCCN(C(F)(F)c1ccc([N+](=O)[O-])c(Cl)n1)C2 ZINC001164858602 720895564 /nfs/dbraw/zinc/89/55/64/720895564.db2.gz MALCYIVGRZYUOF-UHFFFAOYSA-N 1 2 451.821 2.400 20 5 JEBDLO CCOC(=O)c1ccnc(N2CCC3(CC2)C(=O)N(Cc2csc(C)n2)CC[N@H+]3C)c1[N+](=O)[O-] ZINC001164821318 720384784 /nfs/dbraw/zinc/38/47/84/720384784.db2.gz FMLAWGGFYSFEHF-UHFFFAOYSA-N 1 2 488.570 2.245 20 5 JEBDLO CCOC(=O)c1ccnc(N2CCC3(CC2)C(=O)N(Cc2csc(C)n2)CC[N@@H+]3C)c1[N+](=O)[O-] ZINC001164821318 720384791 /nfs/dbraw/zinc/38/47/91/720384791.db2.gz FMLAWGGFYSFEHF-UHFFFAOYSA-N 1 2 488.570 2.245 20 5 JEBDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1cc3ncnc(Cl)c3cc1[N+](=O)[O-])C2 ZINC001164822675 720442001 /nfs/dbraw/zinc/44/20/01/720442001.db2.gz GADFADJSKRTOPB-HNNXBMFYSA-N 1 2 487.948 2.378 20 5 JEBDLO Cc1cc(Cl)nc(N2Cc3ncn(C)c3[C@@H](COCC[NH+]3CCOCC3)C2)c1[N+](=O)[O-] ZINC001164826996 720442848 /nfs/dbraw/zinc/44/28/48/720442848.db2.gz XXWFLJGXXAGNEA-OAHLLOKOSA-N 1 2 450.927 2.138 20 5 JEBDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(C(F)(F)c1cc([N+](=O)[O-])cnc1Cl)C2 ZINC001164825552 720444610 /nfs/dbraw/zinc/44/46/10/720444610.db2.gz SARDWYBYBBJKEO-CQSZACIVSA-N 1 2 486.907 2.374 20 5 JEBDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1ncc([N+](=O)[O-])c3ccccc31)C2 ZINC001164822375 720448162 /nfs/dbraw/zinc/44/81/62/720448162.db2.gz DFXSFNPDNREBCP-QGZVFWFLSA-N 1 2 452.515 2.329 20 5 JEBDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1ccc(-c3ccc([N+](=O)[O-])cc3)nn1)C2 ZINC001164830252 720469801 /nfs/dbraw/zinc/46/98/01/720469801.db2.gz JXHCEFJYBRVPFS-IBGZPJMESA-N 1 2 479.541 2.238 20 5 JEBDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1cc(Cl)nc3ccc([N+](=O)[O-])cc31)CC2 ZINC001164708765 719923628 /nfs/dbraw/zinc/92/36/28/719923628.db2.gz PFJLMYSREMZIJP-UHFFFAOYSA-N 1 2 469.933 2.480 20 5 JEBDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(C(F)(F)c1ccc([N+](=O)[O-])c(Cl)n1)C2 ZINC001164823409 720441195 /nfs/dbraw/zinc/44/11/95/720441195.db2.gz JGGXMPCFUWOBPU-AWEZNQCLSA-N 1 2 486.907 2.374 20 5 JEBDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1cc3ncnc(Cl)c3cc1[N+](=O)[O-])C2 ZINC001164822676 720441722 /nfs/dbraw/zinc/44/17/22/720441722.db2.gz GADFADJSKRTOPB-OAHLLOKOSA-N 1 2 487.948 2.378 20 5 JEBDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1nc(Cl)c(Cl)cc1[N+](=O)[O-])C2 ZINC001164824107 720442388 /nfs/dbraw/zinc/44/23/88/720442388.db2.gz LYPAUDRZCKELDA-CYBMUJFWSA-N 1 2 471.345 2.483 20 5 JEBDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1nc3ccccc3cc1[N+](=O)[O-])C2 ZINC001164832256 720462968 /nfs/dbraw/zinc/46/29/68/720462968.db2.gz RXEZUYZAHKQGRS-SFHVURJKSA-N 1 2 452.515 2.329 20 5 JEBDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1ccc(-c3ccccc3[N+](=O)[O-])nn1)C2 ZINC001164829900 720474844 /nfs/dbraw/zinc/47/48/44/720474844.db2.gz HOQLXEVJRJOTHL-GOSISDBHSA-N 1 2 479.541 2.238 20 5 JEBDLO CCOC(=O)c1ccnc(N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)c1[N+](=O)[O-] ZINC001164949292 721980845 /nfs/dbraw/zinc/98/08/45/721980845.db2.gz OEFYJFFJOSIAET-UHFFFAOYSA-N 1 2 453.499 2.138 20 5 JEBDLO CCOC(=O)c1ccnc(N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)c1[N+](=O)[O-] ZINC001164949292 721980846 /nfs/dbraw/zinc/98/08/46/721980846.db2.gz OEFYJFFJOSIAET-UHFFFAOYSA-N 1 2 453.499 2.138 20 5 JEBDLO