smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(OCC(=O)Nc2ccc(C(=O)N(C)[C@@H]3CCCN(C)C3)cc2)ccc1[N+](=O)[O-] ZINC001265246834 1059805097 /nfs/dbraw/zinc/80/50/97/1059805097.db2.gz GPICRQHHFLPSDG-GOSISDBHSA-N 0 3 456.499 2.787 20 5 JFBDHN CC(C)(C)N1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCCC(=O)NC2CC2)CC1 ZINC001287043195 1062014451 /nfs/dbraw/zinc/01/44/51/1062014451.db2.gz SMBGZYSFOHOIIR-UHFFFAOYSA-N 0 3 455.563 2.833 20 5 JFBDHN Cc1nnc(N(Cc2ccc([N+](=O)[O-])cc2)C2CC2)n1CCCN1CCC[C@@H]1C(=O)N(C)C ZINC001290744005 1062662743 /nfs/dbraw/zinc/66/27/43/1062662743.db2.gz TZBFRTZYDYMUPM-OAQYLSRUSA-N 0 3 455.563 2.606 20 5 JFBDHN C[C@@H](c1ccncc1)N1CCC(NC(=O)CN2c3ccc([N+](=O)[O-])cc3C(F)(F)C2=O)CC1 ZINC001295343987 1063275682 /nfs/dbraw/zinc/27/56/82/1063275682.db2.gz WXHICFPXEMFAAX-AWEZNQCLSA-N 0 3 459.453 2.770 20 5 JFBDHN CCN1CCN([C@H](C)Cn2c(Cc3cccnc3)nnc2N(C)Cc2ccccc2[N+](=O)[O-])CC1 ZINC001296133262 1064233079 /nfs/dbraw/zinc/23/30/79/1064233079.db2.gz YLXLJZBKTMNJBT-HXUWFJFHSA-N 0 3 478.601 2.835 20 5 JFBDHN CCN1CCN([C@H](C)Cn2c([C@H]3CCCO3)nnc2N(C)CCc2ccccc2[N+](=O)[O-])CC1 ZINC001296136446 1064241324 /nfs/dbraw/zinc/24/13/24/1064241324.db2.gz IGMUEWJNMMDQAN-DENIHFKCSA-N 0 3 471.606 2.743 20 5 JFBDHN O=C(NCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1CN(Cc2ccccc2)CC12CCC2 ZINC001296184104 1064331228 /nfs/dbraw/zinc/33/12/28/1064331228.db2.gz VPJBPFNRQFOEIE-OAQYLSRUSA-N 0 3 457.552 2.787 20 5 JFBDHN C[C@H](CNC(=O)c1ccn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1)CN1CCN(C)CC1 ZINC001292958885 1065636231 /nfs/dbraw/zinc/63/62/31/1065636231.db2.gz ODAUZOHXKLDSOK-CYBMUJFWSA-N 0 3 455.346 2.701 20 5 JFBDHN C[C@@H](CNC(=O)c1ccn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1)CN1CCN(C)CC1 ZINC001292958886 1065636299 /nfs/dbraw/zinc/63/62/99/1065636299.db2.gz ODAUZOHXKLDSOK-ZDUSSCGKSA-N 0 3 455.346 2.701 20 5 JFBDHN C[C@H]([C@H](C)S(C)(=O)=O)N(C)c1nnc(-c2cccc([N+](=O)[O-])c2)n1CCN(C)C1CCCC1 ZINC001286973405 1061760944 /nfs/dbraw/zinc/76/09/44/1061760944.db2.gz QPXCNSWVLWQWBF-SJORKVTESA-N 0 3 478.619 2.986 20 5 JFBDHN CC(C)NC(=O)c1nnc(N(C)CCc2cccc([N+](=O)[O-])c2)n1CCN1CCC[C@H](C)C1 ZINC001291126077 1063153666 /nfs/dbraw/zinc/15/36/66/1063153666.db2.gz GHZCNSRPVHZMRV-SFHVURJKSA-N 0 3 457.579 2.735 20 5 JFBDHN CCN1C[C@@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC2CCS(=O)(=O)CC2)C[C@@H]1C ZINC001295980251 1064029484 /nfs/dbraw/zinc/02/94/84/1064029484.db2.gz YJDLVJCTCMAWCK-DLBZAZTESA-N 0 3 476.603 2.597 20 5 JFBDHN CCN1C[C@@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC2CCS(=O)(=O)CC2)C[C@H]1C ZINC001295980254 1064030070 /nfs/dbraw/zinc/03/00/70/1064030070.db2.gz YJDLVJCTCMAWCK-IAGOWNOFSA-N 0 3 476.603 2.597 20 5 JFBDHN CCC(CC)[C@@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)[C@H]1CCS(=O)(=O)C1)N(C)C ZINC001291954306 1064567494 /nfs/dbraw/zinc/56/74/94/1064567494.db2.gz QFARVLXUBBSGAN-VQTJNVASSA-N 0 3 478.619 2.843 20 5 JFBDHN CN(C)CCN(CCCc1ccccc1)C(=O)c1ccc(N2C(=O)CCC2=O)c([N+](=O)[O-])c1 ZINC001292179174 1064969128 /nfs/dbraw/zinc/96/91/28/1064969128.db2.gz FVAJRSGKVLBRIQ-UHFFFAOYSA-N 0 3 452.511 2.885 20 5 JFBDHN C[C@H]([C@H](C)N(C)c1nnc(-c2cccc([N+](=O)[O-])c2)n1CCN(C)C1CCCC1)S(C)(=O)=O ZINC001286973402 1061760668 /nfs/dbraw/zinc/76/06/68/1061760668.db2.gz QPXCNSWVLWQWBF-DLBZAZTESA-N 0 3 478.619 2.986 20 5 JFBDHN C[C@H]1CN(CCCCNC(=O)CN(C)c2cc(Br)ccc2[N+](=O)[O-])C[C@H](C)O1 ZINC001294417628 1061983934 /nfs/dbraw/zinc/98/39/34/1061983934.db2.gz RMANDHHPSDDVSO-GJZGRUSLSA-N 0 3 457.369 2.799 20 5 JFBDHN C[C@@H]1CCCN1CCn1c(C(=O)N2CCCC2)nnc1N(C)CCc1ccccc1[N+](=O)[O-] ZINC001291136112 1063189794 /nfs/dbraw/zinc/18/97/94/1063189794.db2.gz PZQYDSKLHZXPAB-GOSISDBHSA-N 0 3 455.563 2.586 20 5 JFBDHN CCN(CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(C)C(=O)[C@H]1C)CCC(F)(F)F ZINC001295828182 1063838736 /nfs/dbraw/zinc/83/87/36/1063838736.db2.gz WJPJULGTHORKJJ-OAHLLOKOSA-N 0 3 483.495 2.795 20 5 JFBDHN CCN1CCN(C[C@H](C)Cn2c(C)nnc2N2CCC(Oc3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC001296183578 1064328971 /nfs/dbraw/zinc/32/89/71/1064328971.db2.gz FSFVRTNGZSPQNF-IBGZPJMESA-N 0 3 471.606 2.816 20 5 JFBDHN O=C(NCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1CN(Cc2ccccc2)CC12CCC2 ZINC001296184102 1064331066 /nfs/dbraw/zinc/33/10/66/1064331066.db2.gz VPJBPFNRQFOEIE-NRFANRHFSA-N 0 3 457.552 2.787 20 5 JFBDHN O=C(CN1CCCC1)N1CCN(C(=O)c2cc(OCc3ccccc3)ccc2[N+](=O)[O-])CC1 ZINC001292811323 1065563168 /nfs/dbraw/zinc/56/31/68/1065563168.db2.gz CNSGZRLULXIABY-UHFFFAOYSA-N 0 3 452.511 2.554 20 5 JFBDHN CC(C)c1nnc(N(C)Cc2ccccc2[N+](=O)[O-])n1CCCN1CCC[C@H]1C(=O)N(C)C ZINC001287181543 1062606778 /nfs/dbraw/zinc/60/67/78/1062606778.db2.gz NCERIFAXIAWNAN-FQEVSTJZSA-N 0 3 457.579 2.889 20 5 JFBDHN C[C@H]1CCCN(CCn2c(C(=O)N3CCCC3)nnc2N(C)CCc2cccc([N+](=O)[O-])c2)C1 ZINC001291125916 1063151267 /nfs/dbraw/zinc/15/12/67/1063151267.db2.gz DEHRCSPHSMTEHK-IBGZPJMESA-N 0 3 469.590 2.833 20 5 JFBDHN CC(C)NC(=O)c1nnc(N(C)CCc2cccc([N+](=O)[O-])c2)n1CCN1CCC[C@@H](C)C1 ZINC001291126076 1063153553 /nfs/dbraw/zinc/15/35/53/1063153553.db2.gz GHZCNSRPVHZMRV-GOSISDBHSA-N 0 3 457.579 2.735 20 5 JFBDHN Cc1nnc(N(Cc2ccc([N+](=O)[O-])cc2)C2CC2)n1CCCN1CCC[C@H]1C(=O)N(C)C ZINC001290744003 1062662589 /nfs/dbraw/zinc/66/25/89/1062662589.db2.gz TZBFRTZYDYMUPM-NRFANRHFSA-N 0 3 455.563 2.606 20 5 JFBDHN CC(C)NC(=O)c1nnc(N2CCN(c3ccccc3[N+](=O)[O-])CC2)n1C[C@H](C)N1CCC(C)CC1 ZINC001291141472 1063215238 /nfs/dbraw/zinc/21/52/38/1063215238.db2.gz OCGOMFZAVBLLEQ-FQEVSTJZSA-N 0 3 498.632 2.772 20 5 JFBDHN CCC(CC)[C@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1)N(C)C ZINC001291954302 1064567022 /nfs/dbraw/zinc/56/70/22/1064567022.db2.gz QFARVLXUBBSGAN-UXHICEINSA-N 0 3 478.619 2.843 20 5 JFBDHN CCOC(=O)CCN(C[C@@H]1CCCN1CC)C(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C ZINC001292004043 1064624272 /nfs/dbraw/zinc/62/42/72/1064624272.db2.gz GXMVHEVTJQVINS-INIZCTEOSA-N 0 3 450.492 3.000 20 5 JFBDHN CC[C@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)[C@@H](C)CS(C)(=O)=O)N1CCCC1 ZINC001292186572 1064978239 /nfs/dbraw/zinc/97/82/39/1064978239.db2.gz SCYUAOKBIYSEEG-FUHWJXTLSA-N 0 3 464.592 2.597 20 5 JFBDHN CC[C@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)[C@H](C)[C@H](C)S(C)(=O)=O)N1CCCC1 ZINC001292186564 1064978413 /nfs/dbraw/zinc/97/84/13/1064978413.db2.gz SCPHMGCIJGLUOY-ZIFCJYIRSA-N 0 3 478.619 2.986 20 5 JFBDHN CN(C)CCN(Cc1ccccn1)C(=O)CN(C)c1cc(Br)ccc1[N+](=O)[O-] ZINC001293155246 1065795274 /nfs/dbraw/zinc/79/52/74/1065795274.db2.gz XWJVHOUXKUJOEU-UHFFFAOYSA-N 0 3 450.337 2.779 20 5 JFBDHN CCCN1CCCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCN2CC=CCC2)CC1=O ZINC001294721632 1062298547 /nfs/dbraw/zinc/29/85/47/1062298547.db2.gz PULRVACRXGUING-UHFFFAOYSA-N 0 3 453.547 2.564 20 5 JFBDHN CC(C)[C@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)Cc1ccccc1[N+](=O)[O-])N1CCCC1 ZINC001287160551 1062560678 /nfs/dbraw/zinc/56/06/78/1062560678.db2.gz SGBSZHCVHZKMBJ-FPOVZHCZSA-N 0 3 490.630 2.845 20 5 JFBDHN CN1CCN(Cc2ccc(CNC(=O)c3ccn(-c4ccc([N+](=O)[O-])cc4F)n3)cc2)CC1 ZINC001290921069 1062796477 /nfs/dbraw/zinc/79/64/77/1062796477.db2.gz TULJGSCQZNMIJO-UHFFFAOYSA-N 0 3 452.490 2.597 20 5 JFBDHN C[C@H]1CCCN1CCn1c(C(=O)Nc2ccccn2)nnc1N(C)CCc1cccc([N+](=O)[O-])c1 ZINC001291135921 1063189837 /nfs/dbraw/zinc/18/98/37/1063189837.db2.gz MPDQOEVTXWCWET-SFHVURJKSA-N 0 3 478.557 2.997 20 5 JFBDHN C[C@@H]1CCCN1CCn1c(C(=O)Nc2ccccn2)nnc1N(C)CCc1cccc([N+](=O)[O-])c1 ZINC001291135920 1063189883 /nfs/dbraw/zinc/18/98/83/1063189883.db2.gz MPDQOEVTXWCWET-GOSISDBHSA-N 0 3 478.557 2.997 20 5 JFBDHN CCN1C[C@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC2CCS(=O)(=O)CC2)C[C@H]1C ZINC001295980262 1064030004 /nfs/dbraw/zinc/03/00/04/1064030004.db2.gz YJDLVJCTCMAWCK-SJORKVTESA-N 0 3 476.603 2.597 20 5 JFBDHN CCN1CCN([C@@H](C)Cn2c([C@H]3CCCO3)nnc2N(C)CCc2ccccc2[N+](=O)[O-])CC1 ZINC001296136447 1064241941 /nfs/dbraw/zinc/24/19/41/1064241941.db2.gz IGMUEWJNMMDQAN-SIKLNZKXSA-N 0 3 471.606 2.743 20 5 JFBDHN CCC(CC)[C@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)[C@H]1CCS(=O)(=O)C1)N(C)C ZINC001291954299 1064567051 /nfs/dbraw/zinc/56/70/51/1064567051.db2.gz QFARVLXUBBSGAN-PMACEKPBSA-N 0 3 478.619 2.843 20 5 JFBDHN CCC(CC)NC(=O)c1nnc(N2CCN(c3ccccc3[N+](=O)[O-])CC2)n1CCN1CCC[C@H]1C ZINC001292116272 1064837640 /nfs/dbraw/zinc/83/76/40/1064837640.db2.gz QTNLUUDJLQNQBL-LJQANCHMSA-N 0 3 498.632 2.916 20 5 JFBDHN O=[N+]([O-])c1cc(-c2ccc(N3CCN4C[C@H](Oc5cncnc5)C[C@@H]4C3)nn2)ccc1Cl ZINC001164752070 720793658 /nfs/dbraw/zinc/79/36/58/720793658.db2.gz YMZGPJGHJUCGPG-HZPDHXFCSA-N 0 3 453.890 2.837 20 5 JFBDHN O=[N+]([O-])c1cc(-c2ccc(N3CCN4C[C@H](Oc5cncnc5)C[C@H]4C3)nn2)ccc1Cl ZINC001164752072 720795765 /nfs/dbraw/zinc/79/57/65/720795765.db2.gz YMZGPJGHJUCGPG-JKSUJKDBSA-N 0 3 453.890 2.837 20 5 JFBDHN CN(C(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc3c2OCCO3)cc1)[C@@H]1CCCN(C)C1 ZINC001265246586 1059805265 /nfs/dbraw/zinc/80/52/65/1059805265.db2.gz AUXGCSKISCKNMN-QGZVFWFLSA-N 0 3 454.483 2.785 20 5 JFBDHN Cc1nnc(N(Cc2ccc([N+](=O)[O-])cc2)C(C)C)n1CCCN1CCC[C@@H]1C(=O)N(C)C ZINC001290742531 1062662711 /nfs/dbraw/zinc/66/27/11/1062662711.db2.gz BMAOPWGPDQQFOL-OAQYLSRUSA-N 0 3 457.579 2.852 20 5 JFBDHN CCN1CCN(Cc2ccc(CNC(=O)c3cc4c(cc3[N+](=O)[O-])OCCCO4)cc2)CC1 ZINC001290920172 1062795231 /nfs/dbraw/zinc/79/52/31/1062795231.db2.gz DZRZBYARBPPCCV-UHFFFAOYSA-N 0 3 454.527 2.824 20 5 JFBDHN C[C@H](c1ccncc1)N1CCC(NC(=O)CN2c3ccc([N+](=O)[O-])cc3C(F)(F)C2=O)CC1 ZINC001295343988 1063275749 /nfs/dbraw/zinc/27/57/49/1063275749.db2.gz WXHICFPXEMFAAX-CQSZACIVSA-N 0 3 459.453 2.770 20 5 JFBDHN CCN1CCN([C@H](C)Cn2c(CC(C)C)nnc2N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC001296131820 1064227424 /nfs/dbraw/zinc/22/74/24/1064227424.db2.gz NTNTZKPHZMAICZ-OAQYLSRUSA-N 0 3 484.649 2.737 20 5 JFBDHN CC[C@H](C)N(C)CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCC(S(C)(=O)=O)CC1 ZINC001291762505 1064243284 /nfs/dbraw/zinc/24/32/84/1064243284.db2.gz TXOBLUNYJJCDKH-INIZCTEOSA-N 0 3 464.592 2.597 20 5 JFBDHN CCN1CCN([C@H]2CCN(c3nnc(-c4cccc([N+](=O)[O-])c4)n3CCCOC(F)F)C2)CC1 ZINC001296179861 1064309960 /nfs/dbraw/zinc/30/99/60/1064309960.db2.gz JKQYVCDCSKELRS-IBGZPJMESA-N 0 3 479.532 2.699 20 5 JFBDHN CCN1CCN(C[C@@H](C)Cn2c(C)nnc2N2CCC(Oc3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC001296183579 1064328874 /nfs/dbraw/zinc/32/88/74/1064328874.db2.gz FSFVRTNGZSPQNF-LJQANCHMSA-N 0 3 471.606 2.816 20 5 JFBDHN CC[C@@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)[C@H](C)CS(C)(=O)=O)N1CCCC1 ZINC001292186570 1064978288 /nfs/dbraw/zinc/97/82/88/1064978288.db2.gz SCYUAOKBIYSEEG-AEFFLSMTSA-N 0 3 464.592 2.597 20 5 JFBDHN COc1cc2c3cnc4cc5c(cc4c3n(CCN(C)CCN(C)C)c(=O)c2cc1OC)OCO5 ZINC000029044685 563092260 /nfs/dbraw/zinc/09/22/60/563092260.db2.gz XJYYWQPJMRZABC-UHFFFAOYSA-N 0 3 478.549 2.942 20 5 JFBDHN CC(=O)N1CCCN([C@@H]2CN(c3nnc(-c4cccc([N+](=O)[O-])c4)n3CCOC(C)C)C[C@H]2C)CC1 ZINC001286872528 1061278657 /nfs/dbraw/zinc/27/86/57/1061278657.db2.gz VZIUSEXOBPPGLM-AUSIDOKSSA-N 0 3 499.616 2.657 20 5 JFBDHN C[C@@H]1CN(CCCCNC(=O)CN(C)c2cc(Br)ccc2[N+](=O)[O-])C[C@H](C)O1 ZINC001294417627 1061984027 /nfs/dbraw/zinc/98/40/27/1061984027.db2.gz RMANDHHPSDDVSO-GASCZTMLSA-N 0 3 457.369 2.799 20 5 JFBDHN CC(C)[C@H](Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)Cc1ccccc1[N+](=O)[O-])N1CCCC1 ZINC001287160549 1062560635 /nfs/dbraw/zinc/56/06/35/1062560635.db2.gz SGBSZHCVHZKMBJ-CTNGQTDRSA-N 0 3 490.630 2.845 20 5 JFBDHN CCN(CC)[C@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCNC(=O)CC1)c1ccco1 ZINC001295397677 1063384276 /nfs/dbraw/zinc/38/42/76/1063384276.db2.gz PVHMPJLDHRVZRA-LJQANCHMSA-N 0 3 467.530 2.856 20 5 JFBDHN CN(CC(=O)N1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1)[C@@H]1CCC[C@H]1O ZINC001291599892 1064135122 /nfs/dbraw/zinc/13/51/22/1064135122.db2.gz ZOBSDGHLPGKLSK-NHCUHLMSSA-N 0 3 458.584 2.813 20 5 JFBDHN CCN1CCN([C@H](C)Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N(C)Cc2cc(C)on2)CC1 ZINC001296126415 1064219955 /nfs/dbraw/zinc/21/99/55/1064219955.db2.gz PVXWUSAZPQGXDS-QGZVFWFLSA-N 0 3 468.562 2.812 20 5 JFBDHN CCN1CCN(C[C@@H](C)Cn2c(C(C)C)nnc2N2CCC(n3cc([N+](=O)[O-])cn3)CC2)CC1 ZINC001296185614 1064333761 /nfs/dbraw/zinc/33/37/61/1064333761.db2.gz QARLMMOAJZWMSA-LJQANCHMSA-N 0 3 473.626 2.621 20 5 JFBDHN CCOC(=O)CCN(C[C@H]1CCCN1CC)C(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C ZINC001292004044 1064624333 /nfs/dbraw/zinc/62/43/33/1064624333.db2.gz GXMVHEVTJQVINS-MRXNPFEDSA-N 0 3 450.492 3.000 20 5 JFBDHN CC[C@@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)[C@@H](C)CS(C)(=O)=O)N1CCCC1 ZINC001292186576 1064978311 /nfs/dbraw/zinc/97/83/11/1064978311.db2.gz SCYUAOKBIYSEEG-WMZOPIPTSA-N 0 3 464.592 2.597 20 5 JFBDHN Nc1c(Cl)cc(C(=O)N2CCC[C@@H](CN3CCN(c4ccccn4)CC3)C2)cc1[N+](=O)[O-] ZINC001292308072 1065077219 /nfs/dbraw/zinc/07/72/19/1065077219.db2.gz DISLSDBQBIVSRR-INIZCTEOSA-N 0 3 458.950 2.900 20 5 JFBDHN Nc1c(Cl)cc(C(=O)N2CCC[C@H](CN3CCN(c4ccccn4)CC3)C2)cc1[N+](=O)[O-] ZINC001292308073 1065077288 /nfs/dbraw/zinc/07/72/88/1065077288.db2.gz DISLSDBQBIVSRR-MRXNPFEDSA-N 0 3 458.950 2.900 20 5 JFBDHN CC(=O)N1CCCN([C@H]2CN(c3nnc(-c4cccc([N+](=O)[O-])c4)n3CCOC(C)C)C[C@@H]2C)CC1 ZINC001286872529 1061278931 /nfs/dbraw/zinc/27/89/31/1061278931.db2.gz VZIUSEXOBPPGLM-CVDCTZTESA-N 0 3 499.616 2.657 20 5 JFBDHN COCCOc1cc([N+](=O)[O-])c(C(=O)Nc2cccc(CN3CCC(O)CC3)c2)cc1OC ZINC001294101282 1061581786 /nfs/dbraw/zinc/58/17/86/1061581786.db2.gz ZLBWTCGAQJVXTR-UHFFFAOYSA-N 0 3 459.499 2.838 20 5 JFBDHN CC(C)NC(=O)c1nnc(N2CCN(c3ccccc3[N+](=O)[O-])CC2)n1C[C@@H](C)N1CCC(C)CC1 ZINC001291141473 1063215196 /nfs/dbraw/zinc/21/51/96/1063215196.db2.gz OCGOMFZAVBLLEQ-HXUWFJFHSA-N 0 3 498.632 2.772 20 5 JFBDHN CCN(CC)[C@H](C)Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCC(S(C)(=O)=O)CC1 ZINC001295554333 1063588383 /nfs/dbraw/zinc/58/83/83/1063588383.db2.gz VNVJBZFRJXNBNP-MRXNPFEDSA-N 0 3 464.592 2.597 20 5 JFBDHN CCN1C[C@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC2CCS(=O)(=O)CC2)C[C@@H]1C ZINC001295980257 1064030092 /nfs/dbraw/zinc/03/00/92/1064030092.db2.gz YJDLVJCTCMAWCK-IRXDYDNUSA-N 0 3 476.603 2.597 20 5 JFBDHN CCN1CCN([C@@H](C)Cn2c(Cc3cccnc3)nnc2N(C)Cc2ccccc2[N+](=O)[O-])CC1 ZINC001296133261 1064233103 /nfs/dbraw/zinc/23/31/03/1064233103.db2.gz YLXLJZBKTMNJBT-FQEVSTJZSA-N 0 3 478.601 2.835 20 5 JFBDHN CCN1CCN(C[C@@H](C)Cn2c(CC(C)C)nnc2N2CCC(n3cc([N+](=O)[O-])cn3)CC2)CC1 ZINC001296191579 1064342549 /nfs/dbraw/zinc/34/25/49/1064342549.db2.gz JSIRGTMDXIHXDV-HXUWFJFHSA-N 0 3 487.653 2.696 20 5 JFBDHN CCC(CC)[C@@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1)N(C)C ZINC001291954309 1064567571 /nfs/dbraw/zinc/56/75/71/1064567571.db2.gz QFARVLXUBBSGAN-WOJBJXKFSA-N 0 3 478.619 2.843 20 5 JFBDHN COc1cc2ncnc(N3CC[C@@H]4CN(Cc5cccnc5)CCO[C@@H]4C3)c2cc1[N+](=O)[O-] ZINC001164975077 722120134 /nfs/dbraw/zinc/12/01/34/722120134.db2.gz JGLHQHJJOIUNOI-VGOFRKELSA-N 0 3 450.499 2.669 20 5 JFBDHN COc1cc(OCC(=O)Nc2ccc(C(=O)N(C)[C@H]3CCCN(C)C3)cc2)ccc1[N+](=O)[O-] ZINC001265246835 1059806179 /nfs/dbraw/zinc/80/61/79/1059806179.db2.gz GPICRQHHFLPSDG-SFHVURJKSA-N 0 3 456.499 2.787 20 5 JFBDHN C[C@@H]1CN(CCCCNC(=O)CN(C)c2cc(Br)ccc2[N+](=O)[O-])C[C@@H](C)O1 ZINC001294417629 1061983755 /nfs/dbraw/zinc/98/37/55/1061983755.db2.gz RMANDHHPSDDVSO-HUUCEWRRSA-N 0 3 457.369 2.799 20 5 JFBDHN CC(C)C(=O)NCCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(C(C)(C)C)CC1 ZINC001287128882 1062403853 /nfs/dbraw/zinc/40/38/53/1062403853.db2.gz IUKXMUQVMUGVBH-UHFFFAOYSA-N 0 3 457.579 2.936 20 5 JFBDHN CCN(CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(C)C(=O)[C@@H]1C)CCC(F)(F)F ZINC001295828180 1063838702 /nfs/dbraw/zinc/83/87/02/1063838702.db2.gz WJPJULGTHORKJJ-HNNXBMFYSA-N 0 3 483.495 2.795 20 5 JFBDHN CC[C@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)[C@H](C)[C@@H](C)S(C)(=O)=O)N1CCCC1 ZINC001292186559 1064978384 /nfs/dbraw/zinc/97/83/84/1064978384.db2.gz SCPHMGCIJGLUOY-ZHALLVOQSA-N 0 3 478.619 2.986 20 5 JFBDHN C[C@@H]([C@H](C)S(C)(=O)=O)N(C)c1nnc(-c2cccc([N+](=O)[O-])c2)n1CCN(C)C1CCCC1 ZINC001286973404 1061760728 /nfs/dbraw/zinc/76/07/28/1061760728.db2.gz QPXCNSWVLWQWBF-IRXDYDNUSA-N 0 3 478.619 2.986 20 5 JFBDHN CCCN1CCC[C@H]1Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCC[C@H](S(C)(=O)=O)C1 ZINC001294745671 1062338559 /nfs/dbraw/zinc/33/85/59/1062338559.db2.gz SSBBJXOROLNINA-PMACEKPBSA-N 0 3 476.603 2.741 20 5 JFBDHN CCN1CCN([C@@H](C)Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N(C)Cc2cc(C)on2)CC1 ZINC001296126414 1064219930 /nfs/dbraw/zinc/21/99/30/1064219930.db2.gz PVXWUSAZPQGXDS-KRWDZBQOSA-N 0 3 468.562 2.812 20 5 JFBDHN CCN1CCN([C@@H]2CCN(c3nnc(-c4cccc([N+](=O)[O-])c4)n3CCCOC(F)F)C2)CC1 ZINC001296179863 1064310309 /nfs/dbraw/zinc/31/03/09/1064310309.db2.gz JKQYVCDCSKELRS-LJQANCHMSA-N 0 3 479.532 2.699 20 5 JFBDHN CCN1CCN(C[C@H](C)Cn2c(CC(C)C)nnc2N2CCC(n3cc([N+](=O)[O-])cn3)CC2)CC1 ZINC001296191578 1064342597 /nfs/dbraw/zinc/34/25/97/1064342597.db2.gz JSIRGTMDXIHXDV-FQEVSTJZSA-N 0 3 487.653 2.696 20 5 JFBDHN CCC(CC)NC(=O)c1nnc(N2CCN(c3ccccc3[N+](=O)[O-])CC2)n1CCN1CCC[C@@H]1C ZINC001292116271 1064837692 /nfs/dbraw/zinc/83/76/92/1064837692.db2.gz QTNLUUDJLQNQBL-IBGZPJMESA-N 0 3 498.632 2.916 20 5 JFBDHN CCC[C@](C)(O)Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(CC2CCOCC2)CC1 ZINC001293804526 1066314134 /nfs/dbraw/zinc/31/41/34/1066314134.db2.gz GJBGACKWAMBOJR-DEOSSOPVSA-N 0 3 472.590 2.953 20 5 JFBDHN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1cccc(CN2CCC(O)CC2)c1 ZINC001294101281 1061581696 /nfs/dbraw/zinc/58/16/96/1061581696.db2.gz ZIOAKLRPOWJUEM-UHFFFAOYSA-N 0 3 454.483 2.878 20 5 JFBDHN CC(C)c1nnc(N(C)Cc2ccccc2[N+](=O)[O-])n1CCCN1CCC[C@@H]1C(=O)N(C)C ZINC001287181544 1062606901 /nfs/dbraw/zinc/60/69/01/1062606901.db2.gz NCERIFAXIAWNAN-HXUWFJFHSA-N 0 3 457.579 2.889 20 5 JFBDHN Cc1nnc(N(Cc2ccc([N+](=O)[O-])cc2)C(C)C)n1CCCN1CCC[C@H]1C(=O)N(C)C ZINC001290742527 1062661513 /nfs/dbraw/zinc/66/15/13/1062661513.db2.gz BMAOPWGPDQQFOL-NRFANRHFSA-N 0 3 457.579 2.852 20 5 JFBDHN C[C@H]1CCCN1CCn1c(C(=O)N2CCCC2)nnc1N(C)CCc1ccccc1[N+](=O)[O-] ZINC001291136113 1063189705 /nfs/dbraw/zinc/18/97/05/1063189705.db2.gz PZQYDSKLHZXPAB-SFHVURJKSA-N 0 3 455.563 2.586 20 5 JFBDHN CC[C@@H](C)N(C)CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCC(S(C)(=O)=O)CC1 ZINC001291762506 1064243336 /nfs/dbraw/zinc/24/33/36/1064243336.db2.gz TXOBLUNYJJCDKH-MRXNPFEDSA-N 0 3 464.592 2.597 20 5 JFBDHN O=[N+]([O-])c1cc(-c2ccc(N3CCN4C[C@@H](Oc5cncnc5)C[C@@H]4C3)nn2)ccc1Cl ZINC001164752067 720794602 /nfs/dbraw/zinc/79/46/02/720794602.db2.gz YMZGPJGHJUCGPG-CVEARBPZSA-N 0 3 453.890 2.837 20 5 JFBDHN O=[N+]([O-])c1cc(-c2ccc(N3CCN4C[C@@H](Oc5cncnc5)C[C@H]4C3)nn2)ccc1Cl ZINC001164752068 720795138 /nfs/dbraw/zinc/79/51/38/720795138.db2.gz YMZGPJGHJUCGPG-HOTGVXAUSA-N 0 3 453.890 2.837 20 5 JFBDHN COc1cc2ncnc(N3CC[C@@H]4CN(Cc5cccnc5)CCO[C@H]4C3)c2cc1[N+](=O)[O-] ZINC001164975079 722120015 /nfs/dbraw/zinc/12/00/15/722120015.db2.gz JGLHQHJJOIUNOI-VGSWGCGISA-N 0 3 450.499 2.669 20 5 JFBDHN CC(=O)N1CCN(c2ccc(C(=O)N(CCN(C)C)Cc3cccs3)cc2[N+](=O)[O-])CC1 ZINC001265755852 1059921841 /nfs/dbraw/zinc/92/18/41/1059921841.db2.gz LRNRNBPWGSKOFA-UHFFFAOYSA-N 0 3 459.572 2.529 20 5 JFBDHN CC[C@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)[C@@H](C)[C@@H](C)S(C)(=O)=O)N1CCCC1 ZINC001292186557 1064978346 /nfs/dbraw/zinc/97/83/46/1064978346.db2.gz SCPHMGCIJGLUOY-YQVWRLOYSA-N 0 3 478.619 2.986 20 5 JFBDHN COc1cc2ncnc(N3CC[C@H]4CN(Cc5cccnc5)CCO[C@H]4C3)c2cc1[N+](=O)[O-] ZINC001164975075 722119718 /nfs/dbraw/zinc/11/97/18/722119718.db2.gz JGLHQHJJOIUNOI-JTSKRJEESA-N 0 3 450.499 2.669 20 5 JFBDHN Cc1ccc(Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CCN(C(C)(C)C)CC2)c(=O)n1C ZINC001289665676 1061287948 /nfs/dbraw/zinc/28/79/48/1061287948.db2.gz OZOYFQZXWYDUSX-UHFFFAOYSA-N 0 3 465.558 2.829 20 5 JFBDHN C[C@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc(-c2cccc([N+](=O)[O-])c2)n1CCN(C)C1CCCC1 ZINC001286973403 1061760562 /nfs/dbraw/zinc/76/05/62/1061760562.db2.gz QPXCNSWVLWQWBF-IAGOWNOFSA-N 0 3 478.619 2.986 20 5 JFBDHN CC(C)[C@@H](Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)Cc1ccccc1[N+](=O)[O-])N1CCCC1 ZINC001287160554 1062560721 /nfs/dbraw/zinc/56/07/21/1062560721.db2.gz SGBSZHCVHZKMBJ-TZIWHRDSSA-N 0 3 490.630 2.845 20 5 JFBDHN Cn1ncc([N+](=O)[O-])c1C(=O)NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC001290847461 1062733793 /nfs/dbraw/zinc/73/37/93/1062733793.db2.gz OWXDOFGZMDGIAE-UHFFFAOYSA-N 0 3 454.453 2.679 20 5 JFBDHN C[C@@H]1CCCN(CCn2c(C(=O)N3CCCC3)nnc2N(C)CCc2cccc([N+](=O)[O-])c2)C1 ZINC001291125917 1063151305 /nfs/dbraw/zinc/15/13/05/1063151305.db2.gz DEHRCSPHSMTEHK-LJQANCHMSA-N 0 3 469.590 2.833 20 5 JFBDHN CC1CCN(CCn2c(C(=O)N3CCCC3)nnc2N(C)CCc2ccccc2[N+](=O)[O-])CC1 ZINC001291183485 1063280217 /nfs/dbraw/zinc/28/02/17/1063280217.db2.gz UKTOEDHQLDPXAA-UHFFFAOYSA-N 0 3 469.590 2.833 20 5 JFBDHN CCN1CCN([C@@H](C)Cn2c(CC(C)C)nnc2N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC001296131819 1064227514 /nfs/dbraw/zinc/22/75/14/1064227514.db2.gz NTNTZKPHZMAICZ-NRFANRHFSA-N 0 3 484.649 2.737 20 5 JFBDHN CC[C@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)[C@H](C)CS(C)(=O)=O)N1CCCC1 ZINC001292186574 1064978363 /nfs/dbraw/zinc/97/83/63/1064978363.db2.gz SCYUAOKBIYSEEG-SJLPKXTDSA-N 0 3 464.592 2.597 20 5 JFBDHN CCC[C@@](C)(O)Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(CC2CCOCC2)CC1 ZINC001293804527 1066314080 /nfs/dbraw/zinc/31/40/80/1066314080.db2.gz GJBGACKWAMBOJR-XMMPIXPASA-N 0 3 472.590 2.953 20 5 JFBDHN CN(C)CCN(Cc1ccccc1F)C(=O)CN1c2ccc([N+](=O)[O-])cc2C(F)(F)C1=O ZINC001264984589 1059745554 /nfs/dbraw/zinc/74/55/54/1059745554.db2.gz RLUOZZJQNQBOSN-UHFFFAOYSA-N 0 3 450.417 2.763 20 5 JFBDHN CN(C(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc3c2OCCO3)cc1)[C@H]1CCCN(C)C1 ZINC001265246585 1059804647 /nfs/dbraw/zinc/80/46/47/1059804647.db2.gz AUXGCSKISCKNMN-KRWDZBQOSA-N 0 3 454.483 2.785 20 5 JFBDHN CC(=O)N1CCCN([C@H]2CN(c3nnc(-c4cccc([N+](=O)[O-])c4)n3CCOC(C)C)C[C@H]2C)CC1 ZINC001286872531 1061278596 /nfs/dbraw/zinc/27/85/96/1061278596.db2.gz VZIUSEXOBPPGLM-XXBNENTESA-N 0 3 499.616 2.657 20 5 JFBDHN CC(C)(C)Cc1nnc(N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)n1CCN1CC=CCC1 ZINC001287034083 1061994183 /nfs/dbraw/zinc/99/41/83/1061994183.db2.gz PDYQDXPQKJOHIC-UHFFFAOYSA-N 0 3 454.579 2.758 20 5 JFBDHN CC(C)(C)N1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCNC(=O)c2ccco2)CC1 ZINC001287043260 1062014500 /nfs/dbraw/zinc/01/45/00/1062014500.db2.gz VWTBNFPDSDJZKQ-UHFFFAOYSA-N 0 3 467.530 2.797 20 5 JFBDHN CCN1CCCC[C@H]1Cn1c(C(=O)NC(C)C)nnc1N1CCN(c2cccc([N+](=O)[O-])c2)CC1 ZINC001296076265 1064144479 /nfs/dbraw/zinc/14/44/79/1064144479.db2.gz UTOFJRJXIYJJFF-NRFANRHFSA-N 0 3 484.605 2.526 20 5 JFBDHN CCN1CCN(C[C@H](C)Cn2c(C(C)C)nnc2N2CCC(n3cc([N+](=O)[O-])cn3)CC2)CC1 ZINC001296185612 1064333103 /nfs/dbraw/zinc/33/31/03/1064333103.db2.gz QARLMMOAJZWMSA-IBGZPJMESA-N 0 3 473.626 2.621 20 5 JFBDHN CC[C@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)[C@@H](C)[C@H](C)S(C)(=O)=O)N1CCCC1 ZINC001292186555 1064978256 /nfs/dbraw/zinc/97/82/56/1064978256.db2.gz SCPHMGCIJGLUOY-JENIJYKNSA-N 0 3 478.619 2.986 20 5 JFBDHN COc1cc2ncnc(N3CC[C@H]4CN(Cc5cccnc5)CCO[C@@H]4C3)c2cc1[N+](=O)[O-] ZINC001164975073 722120022 /nfs/dbraw/zinc/12/00/22/722120022.db2.gz JGLHQHJJOIUNOI-HTAPYJJXSA-N 0 3 450.499 2.669 20 5 JFBDHN CC(=O)N1CCCN([C@@H]2CN(c3nnc(-c4cccc([N+](=O)[O-])c4)n3CCOC(C)C)C[C@@H]2C)CC1 ZINC001286872530 1061279057 /nfs/dbraw/zinc/27/90/57/1061279057.db2.gz VZIUSEXOBPPGLM-WMZHIEFXSA-N 0 3 499.616 2.657 20 5 JFBDHN CCCN1CCC[C@H]1Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCC[C@@H](S(C)(=O)=O)C1 ZINC001294745672 1062338376 /nfs/dbraw/zinc/33/83/76/1062338376.db2.gz SSBBJXOROLNINA-VQTJNVASSA-N 0 3 476.603 2.741 20 5 JFBDHN CC(C)[C@@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)Cc1ccccc1[N+](=O)[O-])N1CCCC1 ZINC001287160553 1062560477 /nfs/dbraw/zinc/56/04/77/1062560477.db2.gz SGBSZHCVHZKMBJ-PZJWPPBQSA-N 0 3 490.630 2.845 20 5 JFBDHN CCN(CC)[C@@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCNC(=O)CC1)c1ccco1 ZINC001295397676 1063384216 /nfs/dbraw/zinc/38/42/16/1063384216.db2.gz PVHMPJLDHRVZRA-IBGZPJMESA-N 0 3 467.530 2.856 20 5 JFBDHN CCN1CCCC[C@@H]1Cn1c(C(=O)NC(C)C)nnc1N1CCN(c2cccc([N+](=O)[O-])c2)CC1 ZINC001296076266 1064144462 /nfs/dbraw/zinc/14/44/62/1064144462.db2.gz UTOFJRJXIYJJFF-OAQYLSRUSA-N 0 3 484.605 2.526 20 5 JFBDHN CCc1nn(C)c(OC)c1Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(CC(C)C)CC1 ZINC001292773050 1065530268 /nfs/dbraw/zinc/53/02/68/1065530268.db2.gz WYHJBQJQXFUGON-UHFFFAOYSA-N 0 3 482.589 2.984 20 5 JFBDHN