smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@@H]1N2C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000009090412 132302613 /nfs/dbraw/zinc/30/26/13/132302613.db2.gz GRFNCMCJJARKOB-UNMCSNQZSA-N 1 0 434.540 4.342 50 5 IIBARO O=[N+]([O-])c1cccc([C@@]2(O)CN3CCCCCC3=[N+]2c2ccc(Br)cc2)c1 ZINC000019877878 569331197 /nfs/dbraw/zinc/33/11/97/569331197.db2.gz XBIJVVXSVHKVAW-FQEVSTJZSA-N 1 0 431.310 4.008 50 5 IIBARO CC(=O)N(CC(C)C)C[C@@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1cccc(F)c1 ZINC000245328322 569503815 /nfs/dbraw/zinc/50/38/15/569503815.db2.gz NCEAVTNSZSCJEN-GMAHTHKFSA-N 1 0 427.520 4.454 50 5 IIBARO COc1ccc(C)c2sc(N(CCC[NH+](C)C)C(=O)c3cccc([N+](=O)[O-])c3)nc21 ZINC000012141015 523798500 /nfs/dbraw/zinc/79/85/00/523798500.db2.gz DTLVQVCKPAHKLW-UHFFFAOYSA-N 1 0 428.514 4.120 50 5 IIBARO COc1ccc(Cl)c2sc(N(CCC[NH+](C)C)C(=O)c3ccc([N+](=O)[O-])o3)nc21 ZINC000012345294 524188992 /nfs/dbraw/zinc/18/89/92/524188992.db2.gz CIUUBHJKPSLSQK-UHFFFAOYSA-N 1 0 438.893 4.058 50 5 IIBARO Cc1ccc(NC(=O)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)c([N+](=O)[O-])c1 ZINC000020574581 525186386 /nfs/dbraw/zinc/18/63/86/525186386.db2.gz GAMAMEQXFWEQFY-UHFFFAOYSA-N 1 0 434.500 4.156 50 5 IIBARO CCCCc1nc(CNC[C@H]2C[N@@+](C)(Cc3csc(CCCC)n3)CCO2)cs1 ZINC000248023593 556656556 /nfs/dbraw/zinc/65/65/56/556656556.db2.gz KNCHRXYDRLOVEW-RXFWQSSRSA-N 1 0 437.699 4.420 50 5 IIBARO C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@@H]3C=C12 ZINC000016031058 556890987 /nfs/dbraw/zinc/89/09/87/556890987.db2.gz BZUHGFUCNPLPKX-LJPCKXNNSA-N 1 0 439.556 4.031 50 5 IIBARO COc1c2c(cc3c1[C@H](n1ccc4cc(Br)ccc41)[N+](C)(C)CC3)OCO2 ZINC000001322551 568780301 /nfs/dbraw/zinc/78/03/01/568780301.db2.gz ACGSDMOCSZJJDJ-OAQYLSRUSA-N 1 0 430.322 4.321 50 5 biogenic IIBARO O=C(c1ccco1)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 ZINC000036330179 569076585 /nfs/dbraw/zinc/07/65/85/569076585.db2.gz LXLYGQMNQNVYNM-BBNRHVKASA-N 1 0 443.459 4.096 50 5 IIBARO C[C@@H]1CCCN(Cc2csc(NC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)n2)C1 ZINC000028682766 569417293 /nfs/dbraw/zinc/41/72/93/569417293.db2.gz MTKZHEOLKUGNLQ-MRXNPFEDSA-N 1 0 443.573 4.138 50 5 IIBARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccc([N+](=O)[O-])cc4C)o2)N3)C1 ZINC000002785203 569421186 /nfs/dbraw/zinc/42/11/86/569421186.db2.gz SDURSGHJSODHDZ-HXUWFJFHSA-N 1 0 438.509 4.457 50 5 IIBARO C[N+](C)(CCCNC(=O)C1=CN(Cc2ccccc2)/C(=C/N=O)C=C1)Cc1ccccc1 ZINC000038160780 569462279 /nfs/dbraw/zinc/46/22/79/569462279.db2.gz LPUDKTVHQLCPJS-XIEYBQDHSA-O 1 0 431.560 4.333 50 5 IIBARO COc1cc(C(=O)NC[C@@H](c2cccc3ccccc32)[NH+]2CCCC2)c([N+](=O)[O-])cc1OC ZINC000010330576 569581035 /nfs/dbraw/zinc/58/10/35/569581035.db2.gz UWLICZNFTMFGSP-QFIPXVFZSA-N 1 0 449.507 4.332 50 5 IIBARO C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@H]3C=C12 ZINC000409413390 556640815 /nfs/dbraw/zinc/64/08/15/556640815.db2.gz BZUHGFUCNPLPKX-VAVAZTCLSA-N 1 0 439.556 4.031 50 5 IIBARO CC[NH+](CC)Cc1ccccc1CNC(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000024716146 557160415 /nfs/dbraw/zinc/16/04/15/557160415.db2.gz WSOWCTVZEXGDKW-UHFFFAOYSA-N 1 0 427.548 4.313 50 5 IIBARO C[NH+](C)CCCN(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)c1nc2c(cccc2F)s1 ZINC000012140991 524052876 /nfs/dbraw/zinc/05/28/76/524052876.db2.gz AAAHGHXEDRXKKO-ZHACJKMWSA-N 1 0 428.489 4.342 50 5 IIBARO CCOc1cc(C(=O)NCc2ccc(C[N@@H+]3CCCC[C@@H]3C)cc2)c([N+](=O)[O-])cc1OC ZINC000046798960 557512661 /nfs/dbraw/zinc/51/26/61/557512661.db2.gz OLDVIYXMXIOXSE-KRWDZBQOSA-N 1 0 441.528 4.307 50 5 IIBARO COc1c2c(cc3c1[C@@H](n1ccc4cc(Br)ccc41)[N+](C)(C)CC3)OCO2 ZINC000001322550 568780265 /nfs/dbraw/zinc/78/02/65/568780265.db2.gz ACGSDMOCSZJJDJ-NRFANRHFSA-N 1 0 430.322 4.321 50 5 biogenic IIBARO COc1ccc(Br)cc1[C@H](CO)[NH2+][C@@H](C)[C@H](C)Cc1ccccc1[N+](=O)[O-] ZINC000095451054 569367782 /nfs/dbraw/zinc/36/77/82/569367782.db2.gz NIPDUJUCBARQPZ-GLJUWKHASA-N 1 0 437.334 4.256 50 5 IIBARO CCOC(=O)c1c2c(sc1NC(=O)c1cccc([N+](=O)[O-])c1)C(C)(C)[NH2+]C(C)(C)C2 ZINC000009509424 569542513 /nfs/dbraw/zinc/54/25/13/569542513.db2.gz CGXXRQWFRLIMRJ-UHFFFAOYSA-N 1 0 431.514 4.245 50 5 IIBARO C[NH+]1CCN(c2ccccc2NC(=O)c2sc3c(cccc3[N+](=O)[O-])c2Cl)CC1 ZINC000008993651 536424229 /nfs/dbraw/zinc/42/42/29/536424229.db2.gz IFNXHFVRCREJEH-UHFFFAOYSA-N 1 0 430.917 4.467 50 5 IIBARO COc1ccc([C@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000011614637 557210831 /nfs/dbraw/zinc/21/08/31/557210831.db2.gz URWVHLSSAWHSHB-QHCPKHFHSA-N 1 0 442.515 4.452 50 5 IIBARO COc1c2c(cc3c1[C@H](CC(=O)Cc1ccc(OC(C)C)cc1)[N+](C)(C)CC3)OCO2 ZINC000001280030 568775935 /nfs/dbraw/zinc/77/59/35/568775935.db2.gz KLYGNYJXDXQOEU-NRFANRHFSA-N 1 0 426.533 4.087 50 5 biogenic IIBARO O=[N+]([O-])c1ccc([C@]2(O)CN3CCCCCC3=[N+]2c2ccc(Br)cc2)cc1 ZINC000001909500 568919878 /nfs/dbraw/zinc/91/98/78/568919878.db2.gz NKGMYDUESQXSJS-HXUWFJFHSA-N 1 0 431.310 4.008 50 5 IIBARO Cc1ccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000055529273 569363576 /nfs/dbraw/zinc/36/35/76/569363576.db2.gz WBCRMRUTZWCLHI-UHFFFAOYSA-N 1 0 430.508 4.478 50 5 IIBARO COc1ccc([C@@H](CNC(=O)CSc2ccc([N+](=O)[O-])cc2)[NH+]2CCCCC2)cc1 ZINC000009222558 569512802 /nfs/dbraw/zinc/51/28/02/569512802.db2.gz QOQPBVOIHXTNSJ-OAQYLSRUSA-N 1 0 429.542 4.039 50 5 IIBARO O=[N+]([O-])c1cccc(-c2noc(CN3CCC[C@H]3[C@H]3CCC[N@@H+]3Cc3ccccc3)n2)c1 ZINC000070017092 569528637 /nfs/dbraw/zinc/52/86/37/569528637.db2.gz VLUQRVXTTYLSGB-YADHBBJMSA-N 1 0 433.512 4.274 50 5 IIBARO CCOc1cccc2sc(N(CC[NH+](C)C)C(=O)c3cc(Cl)ccc3[N+](=O)[O-])nc21 ZINC000009603959 569551841 /nfs/dbraw/zinc/55/18/41/569551841.db2.gz LYJAOHKLSUUSKM-UHFFFAOYSA-N 1 0 448.932 4.465 50 5 IIBARO Cc1c(O[C@@H](C)C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)ccc2c3ccccc3c(=O)oc12 ZINC000013555355 556516200 /nfs/dbraw/zinc/51/62/00/556516200.db2.gz SHKREGUEWFVDAA-INIZCTEOSA-N 1 0 436.552 4.447 50 5 IIBARO CCCCc1nc(CNC[C@@H]2C[N@+](C)(Cc3csc(CCCC)n3)CCO2)cs1 ZINC000248023588 556656506 /nfs/dbraw/zinc/65/65/06/556656506.db2.gz KNCHRXYDRLOVEW-IBVKSMDESA-N 1 0 437.699 4.420 50 5 IIBARO COc1cccc([C@@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2CC[NH+](C)C)c1 ZINC000011614615 557209877 /nfs/dbraw/zinc/20/98/77/557209877.db2.gz KDGOZXIGARRHSZ-JOCHJYFZSA-N 1 0 428.488 4.062 50 5 IIBARO COc1cccc([C@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2CCC[NH+](C)C)c1 ZINC000011614645 557211293 /nfs/dbraw/zinc/21/12/93/557211293.db2.gz YJDYGACEJSONKO-QHCPKHFHSA-N 1 0 442.515 4.452 50 5 IIBARO O=C(Nc1ccc(N2CCC[N@@H+](Cc3cccc([N+](=O)[O-])c3)CC2)nc1)c1ccccc1F ZINC000034681716 557848416 /nfs/dbraw/zinc/84/84/16/557848416.db2.gz GFMUTSGJQWXRRV-UHFFFAOYSA-N 1 0 449.486 4.094 50 5 IIBARO COc1ccc([C@@H](CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])N2CCOCC2)cc1 ZINC000015170688 568731881 /nfs/dbraw/zinc/73/18/81/568731881.db2.gz FWSIZSGXUFNWQM-LJQANCHMSA-N 1 0 425.407 4.108 50 5 IIBARO COc1c2c(cc3c1[C@@H](c1c[nH]c4ccc(Br)cc41)[N+](C)(C)CC3)OCO2 ZINC000001280254 568776276 /nfs/dbraw/zinc/77/62/76/568776276.db2.gz NIDMHAHZQCAPSS-LJQANCHMSA-N 1 0 430.322 4.390 50 5 biogenic IIBARO C[NH+](C)Cc1cccc(NC(=O)C(C)(C)Nc2cc(Br)ccc2[N+](=O)[O-])c1 ZINC000242346850 569212263 /nfs/dbraw/zinc/21/22/63/569212263.db2.gz ZJQDXFPSPOEEMO-UHFFFAOYSA-N 1 0 435.322 4.248 50 5 IIBARO Cc1c(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cccc1[N+](=O)[O-] ZINC000057547001 569439525 /nfs/dbraw/zinc/43/95/25/569439525.db2.gz AVYVZESLDWOPCD-UHFFFAOYSA-N 1 0 430.508 4.478 50 5 IIBARO O=C(C1CCOCC1)N1CCCCC[C@H]1C1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000069966735 569525906 /nfs/dbraw/zinc/52/59/06/569525906.db2.gz UUTHJFPXUKTAKR-QHCPKHFHSA-N 1 0 429.561 4.005 50 5 IIBARO COc1cc(C(=O)NC[C@H](c2cccc3ccccc32)[NH+]2CCCC2)c([N+](=O)[O-])cc1OC ZINC000010330579 569581052 /nfs/dbraw/zinc/58/10/52/569581052.db2.gz UWLICZNFTMFGSP-JOCHJYFZSA-N 1 0 449.507 4.332 50 5 IIBARO COc1cccc(NC(=O)c2ccc(NCCC[NH+]3CCC(C)CC3)c([N+](=O)[O-])c2)c1 ZINC000004668815 556861676 /nfs/dbraw/zinc/86/16/76/556861676.db2.gz DTIOIVMYVABWOA-UHFFFAOYSA-N 1 0 426.517 4.390 50 5 IIBARO CC[NH+](CC)CCSc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-] ZINC000072301757 557223841 /nfs/dbraw/zinc/22/38/41/557223841.db2.gz HHZYVZVNIHCEDZ-UHFFFAOYSA-N 1 0 443.978 4.483 50 5 IIBARO CC(C)Cc1ccc(C(=O)C2CC[NH+](C[C@@H](O)COc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000058934329 568758508 /nfs/dbraw/zinc/75/85/08/568758508.db2.gz RPLWDOWPDATXSK-HSZRJFAPSA-N 1 0 440.540 4.128 50 5 IIBARO C[C@H]1CCCN(Cc2csc(NC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)n2)C1 ZINC000028682769 569417267 /nfs/dbraw/zinc/41/72/67/569417267.db2.gz MTKZHEOLKUGNLQ-INIZCTEOSA-N 1 0 443.573 4.138 50 5 IIBARO O=C(CC[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1)NC(c1ccccc1)c1ccccc1 ZINC000028845609 569422448 /nfs/dbraw/zinc/42/24/48/569422448.db2.gz RVQCMMUBWWMSKI-UHFFFAOYSA-N 1 0 444.535 4.013 50 5 IIBARO COc1ccc(Cl)c2sc(N(CC[NH+](C)C)C(=O)c3ccc([N+](=O)[O-])s3)nc21 ZINC000012345202 524189180 /nfs/dbraw/zinc/18/91/80/524189180.db2.gz YAGCMVLZBOOUSG-UHFFFAOYSA-N 1 0 440.934 4.136 50 5 IIBARO COc1cccc([C@H]2C[N@H+](Cc3ccc([N+](=O)[O-])cc3)C[C@H]2CN(CC(C)C)C(C)=O)c1 ZINC000034740274 555883271 /nfs/dbraw/zinc/88/32/71/555883271.db2.gz XJDZFVMVURPDTA-WIOPSUGQSA-N 1 0 439.556 4.324 50 5 IIBARO CCOc1cc(C(=O)NCc2ccc(C[N@@H+]3CCCC[C@H]3C)cc2)c([N+](=O)[O-])cc1OC ZINC000046798963 557512748 /nfs/dbraw/zinc/51/27/48/557512748.db2.gz OLDVIYXMXIOXSE-QGZVFWFLSA-N 1 0 441.528 4.307 50 5 IIBARO O=C(Nc1ccc(N2CCC[N@@H+](Cc3cccc([N+](=O)[O-])c3)CC2)nc1)c1ccc(F)cc1 ZINC000034681649 557848437 /nfs/dbraw/zinc/84/84/37/557848437.db2.gz RKXLQIXVAZQTAU-UHFFFAOYSA-N 1 0 449.486 4.094 50 5 IIBARO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(Br)cc1)[N+](C)(C)CC3)OCO2 ZINC000002102514 569179809 /nfs/dbraw/zinc/17/98/09/569179809.db2.gz CUEFXDQMKUXRAS-MRXNPFEDSA-N 1 0 433.322 4.133 50 5 biogenic IIBARO COc1cccc([C@@H]2C[N@H+](Cc3ccc([N+](=O)[O-])cc3)C[C@H]2CN(CC(C)C)C(C)=O)c1 ZINC000253389956 569264235 /nfs/dbraw/zinc/26/42/35/569264235.db2.gz XJDZFVMVURPDTA-DHLKQENFSA-N 1 0 439.556 4.324 50 5 IIBARO C[NH+]1CCN(c2ccc(C(F)(F)F)cc2NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1 ZINC000008779961 569290510 /nfs/dbraw/zinc/29/05/10/569290510.db2.gz HYLFBEBOVUBAPU-VMPITWQZSA-N 1 0 434.418 4.017 50 5 IIBARO O=C(C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1ccc(Cl)cc1)NCC[NH+]1CCCC1 ZINC000096278095 569388938 /nfs/dbraw/zinc/38/89/38/569388938.db2.gz ZWRLCIGHRMNCKZ-LJQANCHMSA-N 1 0 440.931 4.464 50 5 IIBARO C[NH+](C)CCN(C(=O)c1ccccc1[N+](=O)[O-])c1nc2ccc(Br)cc2s1 ZINC000012140807 524059640 /nfs/dbraw/zinc/05/96/40/524059640.db2.gz CWCIJINUFKMQKL-UHFFFAOYSA-N 1 0 449.330 4.175 50 5 IIBARO O=C(c1ccc2c3nc4ccccc4n3c(=S)[nH]c2c1)N1CC[NH+](C2CCCCC2)CC1 ZINC000020643557 526730805 /nfs/dbraw/zinc/73/08/05/526730805.db2.gz DGHVSYQPLUYIEC-UHFFFAOYSA-N 1 0 445.592 4.415 50 5 IIBARO O=C(Nc1nc2ccccc2n1CC[NH+]1CCCCC1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001002562 568650736 /nfs/dbraw/zinc/65/07/36/568650736.db2.gz ZNEAWCMBDJWOBE-UHFFFAOYSA-N 1 0 427.892 4.336 50 5 IIBARO Cc1ccc(NC(=O)[C@H](c2ccccc2)N(C)C[C@@H]2COc3ccccc3O2)c([N+](=O)[O-])c1 ZINC000034873198 568738658 /nfs/dbraw/zinc/73/86/58/568738658.db2.gz FNXCQDPRDGOYML-DVECYGJZSA-N 1 0 447.491 4.355 50 5 IIBARO CC[NH+](CC)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2c(cccc2OC)s1 ZINC000012140856 520638986 /nfs/dbraw/zinc/63/89/86/520638986.db2.gz WWDLOOAJJUTCME-UHFFFAOYSA-N 1 0 428.514 4.202 50 5 IIBARO CC[NH+](CC)CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc2c(cccc2OC)s1 ZINC000012140857 520639783 /nfs/dbraw/zinc/63/97/83/520639783.db2.gz NHCOJIAHDXAPSJ-UHFFFAOYSA-N 1 0 428.514 4.202 50 5 IIBARO Cc1nn(Cc2ccc(C(=O)Nc3ccc(C[NH+]4CCCCC4)cc3)o2)c(C)c1[N+](=O)[O-] ZINC000008455210 556185261 /nfs/dbraw/zinc/18/52/61/556185261.db2.gz OQHPJXRHFPHUHP-UHFFFAOYSA-N 1 0 437.500 4.288 50 5 IIBARO COc1ccc(Br)cc1[C@H](CO)[NH2+][C@H](C)[C@@H](C)Cc1ccccc1[N+](=O)[O-] ZINC000095451051 569367744 /nfs/dbraw/zinc/36/77/44/569367744.db2.gz NIPDUJUCBARQPZ-IYOUNJFTSA-N 1 0 437.334 4.256 50 5 IIBARO Cc1ccc(-n2ncc(C(=O)Nc3cc([N+](=O)[O-])ccc3F)c2C2CC[NH2+]CC2)cc1C ZINC000020575036 525931983 /nfs/dbraw/zinc/93/19/83/525931983.db2.gz SUINCCMPYMJJNT-UHFFFAOYSA-N 1 0 437.475 4.256 50 5 IIBARO COc1ccccc1[C@@H]1c2c(oc3c4ccccc4ccc3c2=O)C(=O)N1CCC[NH+](C)C ZINC000011614640 557211203 /nfs/dbraw/zinc/21/12/03/557211203.db2.gz PHFJUQDQKRMZFW-HSZRJFAPSA-N 1 0 442.515 4.452 50 5 IIBARO C[N+](C)(CCCNC(=O)C1=CN(Cc2ccccc2)/C(=C\N=O)C=C1)Cc1ccccc1 ZINC000038160779 568905983 /nfs/dbraw/zinc/90/59/83/568905983.db2.gz LPUDKTVHQLCPJS-BWAHOGKJSA-O 1 0 431.560 4.333 50 5 IIBARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@@H]1N2C(=O)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000252508737 569188518 /nfs/dbraw/zinc/18/85/18/569188518.db2.gz XSBCQNRQRXEJMI-QAPCUYQASA-N 1 0 430.302 4.114 50 5 IIBARO Cc1ccc(NS(=O)(=O)c2ccc(NC[C@H]3CC[N@@H+](C(C)C)C3)c([N+](=O)[O-])c2)c(C)c1 ZINC000058161595 569449153 /nfs/dbraw/zinc/44/91/53/569449153.db2.gz IQZRWQBIZVVSEL-GOSISDBHSA-N 1 0 446.573 4.155 50 5 IIBARO Cn1c(-c2ccc(Br)cc2)c[nH+]c1NCc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000009805437 569568794 /nfs/dbraw/zinc/56/87/94/569568794.db2.gz DZUQQMFHSWMASS-UHFFFAOYSA-N 1 0 431.246 4.099 50 5 IIBARO O=C(C[N@H+](Cc1ccc2c(c1)OCO2)C1CCCC1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000012877869 526698721 /nfs/dbraw/zinc/69/87/21/526698721.db2.gz QOVCAUXMPURDMJ-UHFFFAOYSA-N 1 0 431.876 4.360 50 5 IIBARO CC[NH+]1CCC(CNc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])CC1 ZINC000048311518 557061016 /nfs/dbraw/zinc/06/10/16/557061016.db2.gz HCMSXMOYNNHYRD-UHFFFAOYSA-N 1 0 446.573 4.156 50 5 IIBARO O=C(Nc1ccc(N2CCC[N@@H+](Cc3cccc([N+](=O)[O-])c3)CC2)nc1)C1CCCCC1 ZINC000034681961 557848448 /nfs/dbraw/zinc/84/84/48/557848448.db2.gz ZAWJPKSNVAGRJC-UHFFFAOYSA-N 1 0 437.544 4.221 50 5 IIBARO COc1cccc([C@H]2C[N@H+](Cc3ccc([N+](=O)[O-])cc3)C[C@@H]2CN(CC(C)C)C(C)=O)c1 ZINC000034740275 568737782 /nfs/dbraw/zinc/73/77/82/568737782.db2.gz XJDZFVMVURPDTA-RCZVLFRGSA-N 1 0 439.556 4.324 50 5 IIBARO O=C1OCCN1c1ccc(N2CC[NH+](Cc3cccc4ccccc43)CC2)c([N+](=O)[O-])c1 ZINC000084598446 568799194 /nfs/dbraw/zinc/79/91/94/568799194.db2.gz SHVXSGNCAXSPPC-UHFFFAOYSA-N 1 0 432.480 4.027 50 5 IIBARO C[NH+](C)CCCNc1nn2c(=O)c3c(-c4ccccc4)csc3nc2c2ccccc21 ZINC000003267674 555911251 /nfs/dbraw/zinc/91/12/51/555911251.db2.gz WMLXAAYJKMWAJB-UHFFFAOYSA-N 1 0 429.549 4.488 50 5 IIBARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@H]3C=C12 ZINC000061996961 556767130 /nfs/dbraw/zinc/76/71/30/556767130.db2.gz BZUHGFUCNPLPKX-XFLMGFCPSA-N 1 0 439.556 4.031 50 5 biogenic IIBARO CC[NH+](CC)CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc2ccc(OC)cc2s1 ZINC000009604223 562974037 /nfs/dbraw/zinc/97/40/37/562974037.db2.gz BCTNJRQRGQEFHO-UHFFFAOYSA-N 1 0 428.514 4.202 50 5 IIBARO COC(=O)c1ccc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000020405724 569363784 /nfs/dbraw/zinc/36/37/84/569363784.db2.gz FTRJPRLZDREQRA-UHFFFAOYSA-N 1 0 431.492 4.293 50 5 IIBARO COC(=O)c1ccc(C[N+]2(C[C@@H](O)COCc3ccc(Cl)cc3)CCCCC2)cc1 ZINC000012488449 522055306 /nfs/dbraw/zinc/05/53/06/522055306.db2.gz GYDYTSXJLRRQGO-HSZRJFAPSA-N 1 0 432.968 4.205 50 5 IIBARO COc1cccc([C@@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2CCC[NH+](C)C)c1 ZINC000011614646 557211074 /nfs/dbraw/zinc/21/10/74/557211074.db2.gz YJDYGACEJSONKO-HSZRJFAPSA-N 1 0 442.515 4.452 50 5 IIBARO CC[NH+](CC)[C@H](CNC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccccc1 ZINC000012523543 520862742 /nfs/dbraw/zinc/86/27/42/520862742.db2.gz YCVMRZAUJLTOKQ-RUZDIDTESA-N 1 0 427.548 4.354 50 5 IIBARO O=C(Nc1ccc(F)c(Cl)c1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C1CC[NH2+]CC1 ZINC000020941149 527193394 /nfs/dbraw/zinc/19/33/94/527193394.db2.gz CJQIIDRLKSHNLU-UHFFFAOYSA-N 1 0 443.866 4.292 50 5 IIBARO COc1cccc([C@@H]2C[N@H+](Cc3ccc([N+](=O)[O-])cc3)C[C@@H]2CN(CC(C)C)C(C)=O)c1 ZINC000106610968 557530374 /nfs/dbraw/zinc/53/03/74/557530374.db2.gz XJDZFVMVURPDTA-RDGATRHJSA-N 1 0 439.556 4.324 50 5 IIBARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@H]1N2C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000239306292 569138818 /nfs/dbraw/zinc/13/88/18/569138818.db2.gz GRFNCMCJJARKOB-IFMALSPDSA-N 1 0 434.540 4.342 50 5 IIBARO O=C(COc1ccc2c(c1)oc(=O)c1ccccc21)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000008994230 569495502 /nfs/dbraw/zinc/49/55/02/569495502.db2.gz CZHOFCOJPZRAES-UHFFFAOYSA-N 1 0 442.515 4.106 50 5 IIBARO CC[NH+](CC)[C@@H](CNC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccccc1 ZINC000012523542 520831470 /nfs/dbraw/zinc/83/14/70/520831470.db2.gz YCVMRZAUJLTOKQ-VWLOTQADSA-N 1 0 427.548 4.354 50 5 IIBARO CCCCc1nc(CNC[C@@H]2C[N@@+](C)(Cc3csc(CCCC)n3)CCO2)cs1 ZINC000248023583 556656638 /nfs/dbraw/zinc/65/66/38/556656638.db2.gz KNCHRXYDRLOVEW-FQRUVTKNSA-N 1 0 437.699 4.420 50 5 IIBARO O=[N+]([O-])c1cc(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2c(c1)COCO2 ZINC000014093078 557301076 /nfs/dbraw/zinc/30/10/76/557301076.db2.gz WMGKZHVEDWORLL-UHFFFAOYSA-N 1 0 445.519 4.369 50 5 IIBARO O=C(Nc1ccc(N2CCC[N@@H+](Cc3ccccc3[N+](=O)[O-])CC2)nc1)c1ccc(F)cc1 ZINC000034681659 557848429 /nfs/dbraw/zinc/84/84/29/557848429.db2.gz DHWFWJWSVSALKT-UHFFFAOYSA-N 1 0 449.486 4.094 50 5 IIBARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)c4ccc([N+](=O)[O-])c(C)c4)ccc3n2)CC1 ZINC000020108596 563023710 /nfs/dbraw/zinc/02/37/10/563023710.db2.gz AIWVAKYCTPDWDE-UHFFFAOYSA-N 1 0 433.512 4.154 50 5 IIBARO COc1c2c(cc3c1[C@H](c1c[nH]c4ccc(Br)cc41)[N+](C)(C)CC3)OCO2 ZINC000001280255 568776367 /nfs/dbraw/zinc/77/63/67/568776367.db2.gz NIDMHAHZQCAPSS-IBGZPJMESA-N 1 0 430.322 4.390 50 5 biogenic IIBARO Cc1ccc(Nc2ccc(S(=O)(=O)NCC[NH+](C(C)C)C(C)C)cc2[N+](=O)[O-])cc1 ZINC000013037998 569307714 /nfs/dbraw/zinc/30/77/14/569307714.db2.gz SZNUKMHIFCDJLH-UHFFFAOYSA-N 1 0 434.562 4.044 50 5 IIBARO Cc1c(O[C@H](C)C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)ccc2c3ccccc3c(=O)oc12 ZINC000008994771 569495599 /nfs/dbraw/zinc/49/55/99/569495599.db2.gz SHKREGUEWFVDAA-MRXNPFEDSA-N 1 0 436.552 4.447 50 5 IIBARO O=C(C1CCOCC1)N1CCCCC[C@@H]1C1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000069966738 569525882 /nfs/dbraw/zinc/52/58/82/569525882.db2.gz UUTHJFPXUKTAKR-HSZRJFAPSA-N 1 0 429.561 4.005 50 5 IIBARO Cc1cc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)ccc1[N+](=O)[O-] ZINC000001117296 524168222 /nfs/dbraw/zinc/16/82/22/524168222.db2.gz AYWPKLLILXWLKM-UHFFFAOYSA-N 1 0 430.508 4.478 50 5 IIBARO C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@H]3C=C12 ZINC000409413389 556640823 /nfs/dbraw/zinc/64/08/23/556640823.db2.gz BZUHGFUCNPLPKX-ILXJSQPFSA-N 1 0 439.556 4.031 50 5 IIBARO COc1cccc([C@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2CC[NH+](C)C)c1 ZINC000011614614 557209916 /nfs/dbraw/zinc/20/99/16/557209916.db2.gz KDGOZXIGARRHSZ-QFIPXVFZSA-N 1 0 428.488 4.062 50 5 IIBARO CCc1ccc([C@H](CNC(=O)Cn2c3ccccc3c(=O)c3ccccc32)[NH+](C)C)cc1 ZINC000012824055 524049218 /nfs/dbraw/zinc/04/92/18/524049218.db2.gz SCWKKYLLNZKVBN-VWLOTQADSA-N 1 0 427.548 4.136 50 5 IIBARO C[NH+](C)CCCN(C(=O)/C=C\c1ccc([N+](=O)[O-])cc1)c1nc2c(cccc2F)s1 ZINC000035586511 524053690 /nfs/dbraw/zinc/05/36/90/524053690.db2.gz NQGYIIFWRFYBNI-XFXZXTDPSA-N 1 0 428.489 4.342 50 5 IIBARO CC(=O)N(CC(C)C)C[C@@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1cccc(F)c1 ZINC000034740448 568737764 /nfs/dbraw/zinc/73/77/64/568737764.db2.gz NCEAVTNSZSCJEN-JTHBVZDNSA-N 1 0 427.520 4.454 50 5 IIBARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc([N+](=O)[O-])cc4C)o2)N3)C1 ZINC000002785205 569421150 /nfs/dbraw/zinc/42/11/50/569421150.db2.gz SDURSGHJSODHDZ-FQEVSTJZSA-N 1 0 438.509 4.457 50 5 IIBARO O=[N+]([O-])c1cccc(-c2noc(CN3CCC[C@@H]3[C@H]3CCC[N@@H+]3Cc3ccccc3)n2)c1 ZINC000247349020 556996556 /nfs/dbraw/zinc/99/65/56/556996556.db2.gz VLUQRVXTTYLSGB-FGZHOGPDSA-N 1 0 433.512 4.274 50 5 IIBARO O=[N+]([O-])c1cccc(-c2noc(CN3CCC[C@@H]3[C@@H]3CCC[N@@H+]3Cc3ccccc3)n2)c1 ZINC000106761315 557532691 /nfs/dbraw/zinc/53/26/91/557532691.db2.gz VLUQRVXTTYLSGB-FCHUYYIVSA-N 1 0 433.512 4.274 50 5 IIBARO O=C(C[C@H](c1c[nH]c2ccc(Cl)cc21)c1cccc([N+](=O)[O-])c1)NCC[NH+]1CCCC1 ZINC000096274850 569388196 /nfs/dbraw/zinc/38/81/96/569388196.db2.gz KKKMIUILDQYRCZ-IBGZPJMESA-N 1 0 440.931 4.464 50 5 IIBARO O=[N+]([O-])c1cccc(-c2noc(CN3CCC[C@H]3[C@@H]3CCC[N@@H+]3Cc3ccccc3)n2)c1 ZINC000070017096 569528613 /nfs/dbraw/zinc/52/86/13/569528613.db2.gz VLUQRVXTTYLSGB-VXKWHMMOSA-N 1 0 433.512 4.274 50 5 IIBARO C[NH+](C)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccc(Br)cc2s1 ZINC000012140802 524059364 /nfs/dbraw/zinc/05/93/64/524059364.db2.gz HRWPKLZYBKHRRN-UHFFFAOYSA-N 1 0 449.330 4.175 50 5 IIBARO COc1ccc(Cl)c2sc(N(CC[NH+](C)C)C(=O)c3cccc([N+](=O)[O-])c3)nc21 ZINC000012345180 524188495 /nfs/dbraw/zinc/18/84/95/524188495.db2.gz CYYWPQBIRFZMRQ-UHFFFAOYSA-N 1 0 434.905 4.075 50 5 IIBARO CCCCc1nc(CNC[C@H]2C[N@+](C)(Cc3csc(CCCC)n3)CCO2)cs1 ZINC000248023576 556656667 /nfs/dbraw/zinc/65/66/67/556656667.db2.gz KNCHRXYDRLOVEW-FNZWTVRRSA-N 1 0 437.699 4.420 50 5 IIBARO COc1cccc([C@H]2C[N@H+](Cc3ccccc3[N+](=O)[O-])C[C@H]2CN(CC(C)C)C(C)=O)c1 ZINC000034740276 568737753 /nfs/dbraw/zinc/73/77/53/568737753.db2.gz CNLJHQDOHPCXDM-LADGPHEKSA-N 1 0 439.556 4.324 50 5 IIBARO O=[N+]([O-])c1ccc([C@@]2(O)CN3CCCCCC3=[N+]2c2ccc(Br)cc2)cc1 ZINC000001909498 568919873 /nfs/dbraw/zinc/91/98/73/568919873.db2.gz NKGMYDUESQXSJS-FQEVSTJZSA-N 1 0 431.310 4.008 50 5 IIBARO O=[N+]([O-])c1cccc([C@]2(O)CN3CCCCCC3=[N+]2c2ccc(Br)cc2)c1 ZINC000019877876 569331146 /nfs/dbraw/zinc/33/11/46/569331146.db2.gz XBIJVVXSVHKVAW-HXUWFJFHSA-N 1 0 431.310 4.008 50 5 IIBARO O=C(c1ccco1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@]12C(=O)Nc1ccccc12 ZINC000230047468 569418836 /nfs/dbraw/zinc/41/88/36/569418836.db2.gz LXLYGQMNQNVYNM-RBODFLQRSA-N 1 0 443.459 4.096 50 5 IIBARO CC[NH+](CC)CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc2cc(OC)ccc2s1 ZINC000012140889 520638284 /nfs/dbraw/zinc/63/82/84/520638284.db2.gz LZBXOIZIMCNBKN-UHFFFAOYSA-N 1 0 428.514 4.202 50 5 IIBARO COC(=O)c1ccc(C[N+]2(C[C@H](O)COCc3ccc(Cl)cc3)CCCCC2)cc1 ZINC000012488459 522054253 /nfs/dbraw/zinc/05/42/53/522054253.db2.gz GYDYTSXJLRRQGO-QHCPKHFHSA-N 1 0 432.968 4.205 50 5 IIBARO CC[NH+](CC)Cc1ccccc1CNC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1 ZINC000016784176 556641571 /nfs/dbraw/zinc/64/15/71/556641571.db2.gz OIHJGKNEGVLHCE-UHFFFAOYSA-N 1 0 449.555 4.228 50 5 IIBARO COc1ccccc1[C@H]1c2c(oc3c4ccccc4ccc3c2=O)C(=O)N1CCC[NH+](C)C ZINC000011614639 557211283 /nfs/dbraw/zinc/21/12/83/557211283.db2.gz PHFJUQDQKRMZFW-QHCPKHFHSA-N 1 0 442.515 4.452 50 5 IIBARO Cc1ccc(-c2csc3nc4c5ccccc5c(NCC[NH+](C)C)nn4c(=O)c23)cc1 ZINC000003350328 568746681 /nfs/dbraw/zinc/74/66/81/568746681.db2.gz HMRJSTFAQVVLLZ-UHFFFAOYSA-N 1 0 429.549 4.406 50 5 IIBARO C[NH+](C)CC(C)(C)CNc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-] ZINC000013063227 569308394 /nfs/dbraw/zinc/30/83/94/569308394.db2.gz WQFJUNQWDGUXKF-UHFFFAOYSA-N 1 0 440.953 4.049 50 5 IIBARO COc1ccc(Cl)c2sc(N(CC[NH+](C)C)C(=O)c3ccc([N+](=O)[O-])cc3)nc21 ZINC000012345175 524189390 /nfs/dbraw/zinc/18/93/90/524189390.db2.gz JFABPMACDYMNBC-UHFFFAOYSA-N 1 0 434.905 4.075 50 5 IIBARO Cc1ccc([N+](=O)[O-])c(NC(=O)C[N@H+](Cc2ccc3c(c2)OCO3)C2CCCC2)c1C ZINC000012860528 526060032 /nfs/dbraw/zinc/06/00/32/526060032.db2.gz OTHMIURJFKWQJR-UHFFFAOYSA-N 1 0 425.485 4.324 50 5 IIBARO O=C(Cn1c2ccccc2c(=O)c2ccccc21)NC[C@@H](c1cccs1)[NH+]1CCCC1 ZINC000012523066 527358756 /nfs/dbraw/zinc/35/87/56/527358756.db2.gz CSVYDGNCVDVQQY-QFIPXVFZSA-N 1 0 431.561 4.170 50 5 IIBARO COc1ccc([C@@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000011614638 557211267 /nfs/dbraw/zinc/21/12/67/557211267.db2.gz URWVHLSSAWHSHB-HSZRJFAPSA-N 1 0 442.515 4.452 50 5 IIBARO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc12 ZINC000020114371 569334907 /nfs/dbraw/zinc/33/49/07/569334907.db2.gz APKSTEDVUYDLKL-UHFFFAOYSA-N 1 0 439.903 4.109 50 5 IIBARO CCc1cccc2c([C@@H](CC(=O)NCC[NH+]3CCCC3)c3ccccc3[N+](=O)[O-])c[nH]c21 ZINC000096275244 569388322 /nfs/dbraw/zinc/38/83/22/569388322.db2.gz IHSXGBCWMVEENX-NRFANRHFSA-N 1 0 434.540 4.373 50 5 IIBARO COc1ccc([C@H](CNC(=O)CSc2ccc([N+](=O)[O-])cc2)[NH+]2CCCCC2)cc1 ZINC000009222559 569512811 /nfs/dbraw/zinc/51/28/11/569512811.db2.gz QOQPBVOIHXTNSJ-NRFANRHFSA-N 1 0 429.542 4.039 50 5 IIBARO Cc1cc(N2CCN(C(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)CC2)c2ccccc2[nH+]1 ZINC000009934628 132332030 /nfs/dbraw/zinc/33/20/30/132332030.db2.gz WRYXTJPMOVOXGR-UHFFFAOYSA-N 1 0 445.523 4.014 50 5 IIBARO CC(C)n1c(C[NH+]2CCCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000046007489 557019335 /nfs/dbraw/zinc/01/93/35/557019335.db2.gz WUJZYGXNGJVTNU-UHFFFAOYSA-N 1 0 437.500 4.139 50 5 IIBARO CC(C)Cc1ccc(C(=O)C2CC[NH+](C[C@H](O)COc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000058934320 568758533 /nfs/dbraw/zinc/75/85/33/568758533.db2.gz RPLWDOWPDATXSK-QHCPKHFHSA-N 1 0 440.540 4.128 50 5 IIBARO Cc1ccccc1C[NH+]1CCC(NC(=O)c2ccnc(-c3ccccc3)c2[N+](=O)[O-])CC1 ZINC000253405714 569265342 /nfs/dbraw/zinc/26/53/42/569265342.db2.gz POARKXRSIPVIKM-UHFFFAOYSA-N 1 0 430.508 4.360 50 5 IIBARO O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1ccc(Cl)cc1)NCC[NH+]1CCCC1 ZINC000096278096 569388975 /nfs/dbraw/zinc/38/89/75/569388975.db2.gz ZWRLCIGHRMNCKZ-IBGZPJMESA-N 1 0 440.931 4.464 50 5 IIBARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@H]3C=C12 ZINC000059410234 569461200 /nfs/dbraw/zinc/46/12/00/569461200.db2.gz BZUHGFUCNPLPKX-GVSOOPAKSA-N 1 0 439.556 4.031 50 5 biogenic IIBARO CC(C)(C)NS(=O)(=O)c1ccc(Nc2cccc(C[NH+]3CCCC3)c2)c([N+](=O)[O-])c1 ZINC000032911766 556585133 /nfs/dbraw/zinc/58/51/33/556585133.db2.gz FQWVJTWUFOUGOL-UHFFFAOYSA-N 1 0 432.546 4.011 50 5 IIBARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@@H]1N2C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000009090411 132302566 /nfs/dbraw/zinc/30/25/66/132302566.db2.gz GRFNCMCJJARKOB-IRLDBZIGSA-N 1 0 434.540 4.342 50 5 IIBARO Cc1ccc(Nc2nc(NC[C@H](c3ccco3)[NH+]3CCCC3)nc(N)c2[N+](=O)[O-])cc1C ZINC000035681956 525327906 /nfs/dbraw/zinc/32/79/06/525327906.db2.gz KSAUFYKQKKGSNQ-QGZVFWFLSA-N 1 0 437.504 4.169 50 5 IIBARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@H]1N2C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000012524569 526194264 /nfs/dbraw/zinc/19/42/64/526194264.db2.gz GRFNCMCJJARKOB-RBBKRZOGSA-N 1 0 434.540 4.342 50 5 IIBARO CC[NH+](CC)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccc(OC)cc2s1 ZINC000009604219 562974013 /nfs/dbraw/zinc/97/40/13/562974013.db2.gz INOXLVWIQMBPHU-UHFFFAOYSA-N 1 0 428.514 4.202 50 5 IIBARO O=c1c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)coc2c(Cl)cc(Cl)cc12 ZINC000016663087 568931674 /nfs/dbraw/zinc/93/16/74/568931674.db2.gz POLMGBGDKBOARW-UHFFFAOYSA-N 1 0 434.279 4.330 50 5 IIBARO COc1ccc(Br)cc1[C@H](CO)[NH2+][C@H](C)[C@H](C)Cc1ccccc1[N+](=O)[O-] ZINC000095451052 569367770 /nfs/dbraw/zinc/36/77/70/569367770.db2.gz NIPDUJUCBARQPZ-LBTNJELSSA-N 1 0 437.334 4.256 50 5 IIBARO C[NH+](C)CCCN(C(=O)CSc1ccc(F)cc1)c1nc2ccc([N+](=O)[O-])cc2s1 ZINC000012342177 524053264 /nfs/dbraw/zinc/05/32/64/524053264.db2.gz LMELLPRRVLZIIC-UHFFFAOYSA-N 1 0 448.545 4.421 50 5 IIBARO O=C(Nc1ccc(Cl)cc1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C1CC[NH2+]CC1 ZINC000020941110 527182179 /nfs/dbraw/zinc/18/21/79/527182179.db2.gz XIZSWCNDRVZTGC-UHFFFAOYSA-N 1 0 425.876 4.153 50 5 IIBARO COc1cccc([C@@H]2C[N@H+](Cc3ccccc3[N+](=O)[O-])C[C@H]2CN(CC(C)C)C(C)=O)c1 ZINC000253389876 569264240 /nfs/dbraw/zinc/26/42/40/569264240.db2.gz CNLJHQDOHPCXDM-UPVQGACJSA-N 1 0 439.556 4.324 50 5 IIBARO CC[NH+](CC)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2cc(OC)ccc2s1 ZINC000012140888 520638924 /nfs/dbraw/zinc/63/89/24/520638924.db2.gz HJERUKNNZYYRKZ-UHFFFAOYSA-N 1 0 428.514 4.202 50 5 IIBARO COc1ccc([C@H](CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])N2CCOCC2)cc1 ZINC000015170689 568731756 /nfs/dbraw/zinc/73/17/56/568731756.db2.gz FWSIZSGXUFNWQM-IBGZPJMESA-N 1 0 425.407 4.108 50 5 IIBARO CC1(C)CC(Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])CC(C)(C)[NH2+]1 ZINC000012541871 520287200 /nfs/dbraw/zinc/28/72/00/520287200.db2.gz FKIOTAATYFANOS-UHFFFAOYSA-N 1 0 432.546 4.117 50 5 IIBARO CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)Nc1cc(Cl)ccc1N1CC[NH+](C)CC1 ZINC000024761707 557134961 /nfs/dbraw/zinc/13/49/61/557134961.db2.gz XKCVJRXZUQZZRE-UHFFFAOYSA-N 1 0 445.951 4.099 50 5 IIBARO COc1cccc([C@@H]2C[N@H+](Cc3ccccc3[N+](=O)[O-])C[C@@H]2CN(CC(C)C)C(C)=O)c1 ZINC000106610972 557530483 /nfs/dbraw/zinc/53/04/83/557530483.db2.gz CNLJHQDOHPCXDM-VWNXMTODSA-N 1 0 439.556 4.324 50 5 IIBARO CCc1cccc2c([C@H](CC(=O)NCC[NH+]3CCCC3)c3ccccc3[N+](=O)[O-])c[nH]c21 ZINC000096275245 569388232 /nfs/dbraw/zinc/38/82/32/569388232.db2.gz IHSXGBCWMVEENX-OAQYLSRUSA-N 1 0 434.540 4.373 50 5 IIBARO Cc1ccc(NS(=O)(=O)c2ccc(NC[C@@H]3CC[N@@H+](C(C)C)C3)c([N+](=O)[O-])c2)c(C)c1 ZINC000058161594 569449170 /nfs/dbraw/zinc/44/91/70/569449170.db2.gz IQZRWQBIZVVSEL-SFHVURJKSA-N 1 0 446.573 4.155 50 5 IIBARO CCc1ccc([C@@H](CNC(=O)Cn2c3ccccc3c(=O)c3ccccc32)[NH+](C)C)cc1 ZINC000012824053 524029174 /nfs/dbraw/zinc/02/91/74/524029174.db2.gz SCWKKYLLNZKVBN-RUZDIDTESA-N 1 0 427.548 4.136 50 5 IIBARO O=C(Cn1c2ccccc2c(=O)c2ccccc21)NCc1ccccc1C[NH+]1CCCC1 ZINC000012543463 527359213 /nfs/dbraw/zinc/35/92/13/527359213.db2.gz HNXQRUAXXUSKBN-UHFFFAOYSA-N 1 0 425.532 4.067 50 5 IIBARO C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@@H]3C=C12 ZINC000409413386 556640750 /nfs/dbraw/zinc/64/07/50/556640750.db2.gz BZUHGFUCNPLPKX-CFUVXLCISA-N 1 0 439.556 4.031 50 5 IIBARO C[NH+](C)CCCN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000048313114 557067268 /nfs/dbraw/zinc/06/72/68/557067268.db2.gz HEFPDAJXDWJIGV-UHFFFAOYSA-N 1 0 446.356 4.044 50 5 IIBARO CC(C)[NH+](CCNC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)C(C)C ZINC000014062067 569157680 /nfs/dbraw/zinc/15/76/80/569157680.db2.gz JXKGELXEPMWAQQ-UHFFFAOYSA-N 1 0 444.498 4.065 50 5 IIBARO COc1c2c(cc3c1[C@H](CC(=O)c1ccc(Br)cc1)[N+](C)(C)CC3)OCO2 ZINC000002102516 569179828 /nfs/dbraw/zinc/17/98/28/569179828.db2.gz CUEFXDQMKUXRAS-INIZCTEOSA-N 1 0 433.322 4.133 50 5 biogenic IIBARO CCOC(=O)c1c2c(sc1NC(=O)c1ccc([N+](=O)[O-])s1)C(C)(C)[NH2+]C(C)(C)C2 ZINC000009639827 569297549 /nfs/dbraw/zinc/29/75/49/569297549.db2.gz DWGSXNATVAGHKZ-UHFFFAOYSA-N 1 0 437.543 4.306 50 5 IIBARO CC(=O)N(CC(C)C)C[C@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1cccc(F)c1 ZINC000245328321 569503825 /nfs/dbraw/zinc/50/38/25/569503825.db2.gz NCEAVTNSZSCJEN-GGAORHGYSA-N 1 0 427.520 4.454 50 5 IIBARO Cc1ccc(Nc2nc(NC[C@@H](c3ccco3)[NH+]3CCCC3)nc(N)c2[N+](=O)[O-])cc1C ZINC000035681955 525326971 /nfs/dbraw/zinc/32/69/71/525326971.db2.gz KSAUFYKQKKGSNQ-KRWDZBQOSA-N 1 0 437.504 4.169 50 5 IIBARO CC(=O)N(CC(C)C)C[C@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1cccc(F)c1 ZINC000034740449 568737744 /nfs/dbraw/zinc/73/77/44/568737744.db2.gz NCEAVTNSZSCJEN-FYYLOGMGSA-N 1 0 427.520 4.454 50 5 IIBARO COc1c2c(cc3c1[C@@H](CC(=O)Cc1ccc(OC(C)C)cc1)[N+](C)(C)CC3)OCO2 ZINC000001280031 568776024 /nfs/dbraw/zinc/77/60/24/568776024.db2.gz KLYGNYJXDXQOEU-OAQYLSRUSA-N 1 0 426.533 4.087 50 5 biogenic IIBARO O=C(C[C@@H](c1c[nH]c2ccc(Cl)cc21)c1cccc([N+](=O)[O-])c1)NCC[NH+]1CCCC1 ZINC000096274849 569388133 /nfs/dbraw/zinc/38/81/33/569388133.db2.gz KKKMIUILDQYRCZ-LJQANCHMSA-N 1 0 440.931 4.464 50 5 IIBARO Cc1ccc2ccccc2c1C[NH+]1CCN(c2c3ccccc3n(C)c(=O)c2[N+](=O)[O-])CC1 ZINC000019808089 569329779 /nfs/dbraw/zinc/32/97/79/569329779.db2.gz FGGCDMOBQACSTL-UHFFFAOYSA-N 1 0 442.519 4.231 50 5 IIBARO O=C(Cn1c2ccccc2c(=O)c2ccccc21)NC[C@H](c1cccs1)[NH+]1CCCC1 ZINC000012523065 527358633 /nfs/dbraw/zinc/35/86/33/527358633.db2.gz CSVYDGNCVDVQQY-JOCHJYFZSA-N 1 0 431.561 4.170 50 5 IIBARO COc1cccc([C@H]2C[N@H+](Cc3ccccc3[N+](=O)[O-])C[C@@H]2CN(CC(C)C)C(C)=O)c1 ZINC000034740277 568737725 /nfs/dbraw/zinc/73/77/25/568737725.db2.gz CNLJHQDOHPCXDM-ISKFKSNPSA-N 1 0 439.556 4.324 50 5 IIBARO COc1ccc(N(C(=O)C(C)C)C2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)cc1OC ZINC000037587974 569202068 /nfs/dbraw/zinc/20/20/68/569202068.db2.gz CNOYZNYCOPZRCF-UHFFFAOYSA-N 1 0 441.528 4.266 50 5 IIBARO COc1ccc(Br)cc1[C@H](CO)[NH2+][C@@H](C)[C@@H](C)Cc1ccccc1[N+](=O)[O-] ZINC000095451053 569367738 /nfs/dbraw/zinc/36/77/38/569367738.db2.gz NIPDUJUCBARQPZ-DEYYWGMASA-N 1 0 437.334 4.256 50 5 IIBARO COc1ccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000057254347 569430083 /nfs/dbraw/zinc/43/00/83/569430083.db2.gz PGSRYBJFQNIODI-UHFFFAOYSA-N 1 0 446.507 4.178 50 5 IIBARO