smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000020107435 818614056 /nfs/dbraw/zinc/61/40/56/818614056.db2.gz IPRUEYBHNZUJAR-HNNXBMFYSA-N 1 0 383.448 4.088 40 5 GIBBRO CC[N+](CC)(CC)CCCOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1 ZINC000004837972 205751472 /nfs/dbraw/zinc/75/14/72/205751472.db2.gz XMIWOWDHZRSTMW-HSZRJFAPSA-N 1 0 376.561 4.264 40 5 GIBBRO COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000020107433 818613989 /nfs/dbraw/zinc/61/39/89/818613989.db2.gz IPRUEYBHNZUJAR-OAHLLOKOSA-N 1 0 383.448 4.088 40 5 GIBBRO CC[N@+]1(C)CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccc(OC)c(OC)c1 ZINC000245231697 717163890 /nfs/dbraw/zinc/16/38/90/717163890.db2.gz ISECSIBGJSPZMP-NTKDMRAZSA-N 1 0 386.512 4.027 40 5 GIBBRO CC(C)(C)c1ccc(OCCOC[C@H](O)C[N+]2(C)CCCC2)c(C(C)(C)C)c1 ZINC000226070240 570458763 /nfs/dbraw/zinc/45/87/63/570458763.db2.gz DHMQBRXJYSLCAA-HXUWFJFHSA-N 1 0 392.604 4.278 40 5 GIBBRO Cc1cc(C)c(NC(=O)c2ccc[n+](Cc3ccc([N+](=O)[O-])cc3)c2)c(C)c1 ZINC000000859288 570662691 /nfs/dbraw/zinc/66/26/91/570662691.db2.gz XOPQXSZTUINLPT-UHFFFAOYSA-O 1 0 376.436 4.108 40 5 GIBBRO CC[N+](C)(CC)CCN[C@@H](c1ccc(OC)c(OC)c1)C(Cl)(Cl)Cl ZINC000004879694 204085618 /nfs/dbraw/zinc/08/56/18/204085618.db2.gz ODCPDSHZSNVQIC-INIZCTEOSA-N 1 0 398.782 4.191 40 5 GIBBRO O=C(NC1C[C@H]2CCC[C@@H](C1)[N@H+]2Cc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 ZINC000035290348 204151069 /nfs/dbraw/zinc/15/10/69/204151069.db2.gz SSYZNMZPIZCDIX-IHWFROFDSA-N 1 0 397.450 4.049 40 5 GIBBRO COc1ccc2c(C[N@@H+]3CCCC[C@@H]3CO)cc3cc(OC)c(OC)cc3c2c1 ZINC000001619789 570266072 /nfs/dbraw/zinc/26/60/72/570266072.db2.gz KGNVTELDXXAIHE-GOSISDBHSA-N 1 0 395.499 4.366 40 5 GIBBRO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000224805882 206029728 /nfs/dbraw/zinc/02/97/28/206029728.db2.gz SWAIBYVDMMFREJ-UHFFFAOYSA-N 1 0 387.867 4.164 40 5 GIBBRO Cc1c(NC(=O)[C@@H]2CCC[N@H+](Cc3ccccc3Cl)C2)cccc1[N+](=O)[O-] ZINC000038860109 821100840 /nfs/dbraw/zinc/10/08/40/821100840.db2.gz UGOMPMCOWOAFHL-MRXNPFEDSA-N 1 0 387.867 4.407 40 5 GIBBRO Cc1ccc(C[N@H+]2[C@@H]3CCC[C@H]2CC(NC(=O)c2cccc([N+](=O)[O-])c2)C3)cc1 ZINC000035290328 570304800 /nfs/dbraw/zinc/30/48/00/570304800.db2.gz CLNTXIFUAFESOI-SEJPIABJSA-N 1 0 393.487 4.219 40 5 GIBBRO CCCC[N@H+](CCO)CCNc1ccc(C)c2sc3ccccc3c(=O)c12 ZINC000004522807 570381806 /nfs/dbraw/zinc/38/18/06/570381806.db2.gz PRSRQOCRGYLBMW-UHFFFAOYSA-N 1 0 384.545 4.229 40 5 GIBBRO CCOc1ccc(C(=O)Nc2ccc(C[NH+]3CCCCC3)cc2)cc1[N+](=O)[O-] ZINC000006595999 570488403 /nfs/dbraw/zinc/48/84/03/570488403.db2.gz PGNXEWIQYFJLIF-UHFFFAOYSA-N 1 0 383.448 4.232 40 5 GIBBRO Cc1c(NC(=O)[C@H]2CCC[N@H+](Cc3ccccc3Cl)C2)cccc1[N+](=O)[O-] ZINC000038860112 821100933 /nfs/dbraw/zinc/10/09/33/821100933.db2.gz UGOMPMCOWOAFHL-INIZCTEOSA-N 1 0 387.867 4.407 40 5 GIBBRO O=c1c2c3ccccc3c(c3ccccc32)c(=O)n1C[C@@H]1CCC[N@@H+]2CCCC[C@@H]12 ZINC000017466985 207089238 /nfs/dbraw/zinc/08/92/38/207089238.db2.gz NMTGWGDRPKDSAQ-JTSKRJEESA-N 1 0 398.506 4.370 40 5 GIBBRO COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C[NH+]2CCCCCC2)cc1 ZINC000038856391 518162958 /nfs/dbraw/zinc/16/29/58/518162958.db2.gz JRTPBNQNSMTFMF-UHFFFAOYSA-N 1 0 383.448 4.232 40 5 GIBBRO C[N@+]12CCCC[C@H]1[C@@H](COC(=O)COc1ccc(Cl)cc1Cl)CCC2 ZINC000247537138 560036919 /nfs/dbraw/zinc/03/69/19/560036919.db2.gz AKHPLUPJRABLGT-AOSWFRPUSA-N 1 0 387.327 4.325 40 5 biogenic,in-vitro GIBBRO CCC[n+]1cc(Br)cc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)c1 ZINC000226778196 570423234 /nfs/dbraw/zinc/42/32/34/570423234.db2.gz KXUUTDIJYMAQCL-UHFFFAOYSA-N 1 0 377.218 4.171 40 5 GIBBRO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@H]1CCC[N@H+](Cc2ccc(F)cc2)C1 ZINC000030945784 207376917 /nfs/dbraw/zinc/37/69/17/207376917.db2.gz IXTPZVKZCVTHPD-AWEZNQCLSA-N 1 0 391.830 4.238 40 5 GIBBRO CCCCOc1ccc(C(=O)OC[C@@H]2CCC[N+]3(C)CCCC[C@H]23)cc1OC ZINC000002105713 206399437 /nfs/dbraw/zinc/39/94/37/206399437.db2.gz KZUFRLKJCLWSAW-ZPVKFHTISA-N 1 0 390.544 4.440 40 5 GIBBRO O=C(c1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)CC[NH+](Cc1ccccc1)CC2 ZINC000408613610 231081372 /nfs/dbraw/zinc/08/13/72/231081372.db2.gz YTSOPGYYCAVOCB-UHFFFAOYSA-N 1 0 393.487 4.113 40 5 GIBBRO CC[N+]1(C)CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccc(OC)c(OC)c1 ZINC000000819989 206324051 /nfs/dbraw/zinc/32/40/51/206324051.db2.gz ISECSIBGJSPZMP-PHSANKKPSA-N 1 0 386.512 4.027 40 5 GIBBRO CCOC(=O)c1cnc2c3cccnc3ccc2c1NCCC[NH+](CC)CC ZINC000001556811 206385724 /nfs/dbraw/zinc/38/57/24/206385724.db2.gz ZJGAXMSUVRMDJR-UHFFFAOYSA-N 1 0 380.492 4.104 40 5 GIBBRO CC[N@@+]1(C)CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(OC)c(OC)c1 ZINC000245231695 717163855 /nfs/dbraw/zinc/16/38/55/717163855.db2.gz ISECSIBGJSPZMP-CYFREDJKSA-N 1 0 386.512 4.027 40 5 GIBBRO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1cc([N+](=O)[O-])ccc1Cl ZINC000007849866 817937083 /nfs/dbraw/zinc/93/70/83/817937083.db2.gz GLNRLCFDHLXZFQ-UHFFFAOYSA-N 1 0 387.867 4.164 40 5 GIBBRO CC[N+]1(C)CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(OC)c(OC)c1 ZINC000000819992 206324598 /nfs/dbraw/zinc/32/45/98/206324598.db2.gz ISECSIBGJSPZMP-XGLRFROISA-N 1 0 386.512 4.027 40 5 GIBBRO CC[NH+](CC)C[C@@H](O)CNc1c(C)cc(C)c2sc3ccccc3c(=O)c12 ZINC000005839989 206629848 /nfs/dbraw/zinc/62/98/48/206629848.db2.gz XRFJNDPNXBQCJT-INIZCTEOSA-N 1 0 384.545 4.146 40 5 GIBBRO CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@@H](O)C[N+]2(C)CCCC2)cc1 ZINC000226069365 208470529 /nfs/dbraw/zinc/47/05/29/208470529.db2.gz NUIQDIJULDUKBP-NRFANRHFSA-N 1 0 392.604 4.397 40 5 GIBBRO Cc1ccc(C[N@H+]2[C@@H]3CCC[C@H]2CC(NC(=O)c2ccc([N+](=O)[O-])cc2)C3)cc1 ZINC000035290330 570304771 /nfs/dbraw/zinc/30/47/71/570304771.db2.gz OATOXULCGMJJQD-XDNSSPFJSA-N 1 0 393.487 4.219 40 5 GIBBRO CCOC(=O)c1[nH]c2ccccc2c1[C@H]([NH2+]C(C)C)c1ccc([N+](=O)[O-])cc1 ZINC000026895456 207321163 /nfs/dbraw/zinc/32/11/63/207321163.db2.gz RMEBDHGGHNDKGO-LJQANCHMSA-N 1 0 381.432 4.340 40 5 GIBBRO COc1ccc(/C=C\c2cc(OC)c(OC)cc2CC[N+](C)(C)C)cc1OC ZINC000013549665 208785126 /nfs/dbraw/zinc/78/51/26/208785126.db2.gz ABJOOZBXKVEUAE-NTMALXAHSA-N 1 0 386.512 4.140 40 5 GIBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cccc(Br)c2)c(Cl)c1 ZINC000016386202 570376484 /nfs/dbraw/zinc/37/64/84/570376484.db2.gz TYADZXUEAPDJKJ-UHFFFAOYSA-N 1 0 384.661 4.212 40 5 GIBBRO CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@H](O)C[N+]2(C)CCCC2)cc1 ZINC000226069378 570458433 /nfs/dbraw/zinc/45/84/33/570458433.db2.gz NUIQDIJULDUKBP-OAQYLSRUSA-N 1 0 392.604 4.397 40 5 GIBBRO C[N+]12CCCC[C@@H]1[C@H](COC(=O)COc1ccc(Cl)cc1Cl)CCC2 ZINC000004029124 570613292 /nfs/dbraw/zinc/61/32/92/570613292.db2.gz AKHPLUPJRABLGT-CYEUYNBRSA-N 1 0 387.327 4.325 40 5 GIBBRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000224646359 570934749 /nfs/dbraw/zinc/93/47/49/570934749.db2.gz ZTJIKWYKZKUKKL-UHFFFAOYSA-N 1 0 387.867 4.164 40 5 GIBBRO Cc1c(NC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)cccc1[N+](=O)[O-] ZINC000039773227 821122316 /nfs/dbraw/zinc/12/23/16/821122316.db2.gz DMRQNNANOAGECT-UHFFFAOYSA-N 1 0 387.867 4.407 40 5 GIBBRO O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016524823 210190683 /nfs/dbraw/zinc/19/06/83/210190683.db2.gz INUBXLOHLFXFFC-UHFFFAOYSA-N 1 0 387.439 4.405 40 5 GIBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(Br)cc2)c(Cl)c1 ZINC000016401583 570380322 /nfs/dbraw/zinc/38/03/22/570380322.db2.gz XZRDMQQGFFGMKC-UHFFFAOYSA-N 1 0 384.661 4.212 40 5 GIBBRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000224646411 570934717 /nfs/dbraw/zinc/93/47/17/570934717.db2.gz LGFGXTQJSZBPQC-UHFFFAOYSA-N 1 0 387.867 4.164 40 5 GIBBRO O=C(c1cccc([N+](=O)[O-])c1)N1CCC2(CC1)CC[NH+](Cc1ccccc1)CC2 ZINC000408612234 231080200 /nfs/dbraw/zinc/08/02/00/231080200.db2.gz UZJJLEXQIRFPNV-UHFFFAOYSA-N 1 0 393.487 4.113 40 5 GIBBRO Cc1ccc(NCCN2CCOCC2)c2c(=O)c3ccc(Cl)cc3sc12 ZINC000004367233 570371453 /nfs/dbraw/zinc/37/14/53/570371453.db2.gz AQJKNNYJVVYUNH-UHFFFAOYSA-N 1 0 388.920 4.121 40 5 GIBBRO CC(C)(C)c1ccc(OCCOC[C@@H](O)C[N+]2(C)CCCC2)c(C(C)(C)C)c1 ZINC000226070231 570458875 /nfs/dbraw/zinc/45/88/75/570458875.db2.gz DHMQBRXJYSLCAA-FQEVSTJZSA-N 1 0 392.604 4.278 40 5 GIBBRO COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C[NH+]2CCC(C)CC2)cc1 ZINC000038856393 821100959 /nfs/dbraw/zinc/10/09/59/821100959.db2.gz DYMQEOYIRQFWNQ-UHFFFAOYSA-N 1 0 383.448 4.088 40 5 GIBBRO O=C(NC1C[C@H]2CCC[C@@H](C1)[N@H+]2Cc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000035289784 570304922 /nfs/dbraw/zinc/30/49/22/570304922.db2.gz PQRMINZJTYRPDG-VCSGRIEYSA-N 1 0 397.450 4.049 40 5 GIBBRO COc1ccc2c(C[N@@H+]3CCCC[C@H]3CO)cc3cc(OC)c(OC)cc3c2c1 ZINC000005361452 570435171 /nfs/dbraw/zinc/43/51/71/570435171.db2.gz KGNVTELDXXAIHE-SFHVURJKSA-N 1 0 395.499 4.366 40 5 GIBBRO CCCCOc1ccc(C(=O)OC[C@H]2CCC[N+]3(C)CCCC[C@H]23)cc1OC ZINC000001816530 570541183 /nfs/dbraw/zinc/54/11/83/570541183.db2.gz KZUFRLKJCLWSAW-GNPFLCDCSA-N 1 0 390.544 4.440 40 5 GIBBRO O=c1c2c3ccccc3c(c3ccccc32)c(=O)n1C[C@H]1CCC[N@@H+]2CCCC[C@@H]12 ZINC000017466987 210208982 /nfs/dbraw/zinc/20/89/82/210208982.db2.gz NMTGWGDRPKDSAQ-VGSWGCGISA-N 1 0 398.506 4.370 40 5 GIBBRO CC[N@H+](CCNc1ccc(C)c2sc3ccccc3c(=O)c12)CC(C)(C)O ZINC000004212058 570363139 /nfs/dbraw/zinc/36/31/39/570363139.db2.gz ATQREMXMJIWUIN-UHFFFAOYSA-N 1 0 384.545 4.228 40 5 in-man GIBBRO CC[N@H+](CCO)CCNc1ccc(C)c2sc3c(Cl)cccc3c(=O)c12 ZINC000004367236 570371427 /nfs/dbraw/zinc/37/14/27/570371427.db2.gz YSLQTMKBWBKQGG-UHFFFAOYSA-N 1 0 390.936 4.103 40 5 GIBBRO CC[N@@+]1(C)CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccc(OC)c(OC)c1 ZINC000245231696 717163874 /nfs/dbraw/zinc/16/38/74/717163874.db2.gz ISECSIBGJSPZMP-DVECYGJZSA-N 1 0 386.512 4.027 40 5 GIBBRO C[N@+]12CCCC[C@H]1[C@H](COC(=O)COc1ccc(Cl)cc1Cl)CCC2 ZINC000247537144 560036935 /nfs/dbraw/zinc/03/69/35/560036935.db2.gz AKHPLUPJRABLGT-ICSGCJEQSA-N 1 0 387.327 4.325 40 5 biogenic,in-vitro GIBBRO CC[N@H+](CCO)CCNc1ccc(C)c2sc3cc(Cl)ccc3c(=O)c12 ZINC000004367234 570371461 /nfs/dbraw/zinc/37/14/61/570371461.db2.gz NMTOZDYYHFKEIR-UHFFFAOYSA-N 1 0 390.936 4.103 40 5 GIBBRO Cc1ccc(NCC[NH2+]CC(C)(C)O)c2c(=O)c3ccc(Cl)cc3sc12 ZINC000004522712 570381819 /nfs/dbraw/zinc/38/18/19/570381819.db2.gz ROFWBULTWUYICR-UHFFFAOYSA-N 1 0 390.936 4.149 40 5 GIBBRO O=c1c2c3ccccc3c(c3ccccc32)c(=O)n1C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000005704884 570451814 /nfs/dbraw/zinc/45/18/14/570451814.db2.gz NMTGWGDRPKDSAQ-HTAPYJJXSA-N 1 0 398.506 4.370 40 5 GIBBRO CC[NH+](CC)CCn1c2nc3ccccc3c-2nc2cc(OC)c(OC)cc21 ZINC000001697610 209336889 /nfs/dbraw/zinc/33/68/89/209336889.db2.gz DYYXRHAWCFXZIG-UHFFFAOYSA-N 1 0 378.476 4.048 40 5 GIBBRO CC[NH+](CC)C[C@H](C)Nc1ccc([N+](=O)[O-])c2sc3ccccc3c(=O)c12 ZINC000004706962 570396406 /nfs/dbraw/zinc/39/64/06/570396406.db2.gz JUXZTLYCVOTGBF-ZDUSSCGKSA-N 1 0 385.489 4.465 40 5 GIBBRO C[C@H]1CCCC[N@@H+]1CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 ZINC000005320318 570434052 /nfs/dbraw/zinc/43/40/52/570434052.db2.gz PVZAIFPRJDURMZ-HNNXBMFYSA-N 1 0 382.529 4.193 40 5 GIBBRO Cc1ccc(NCC[N@@H+](C)C[C@@H](C)O)c2c(=O)c3ccc(Cl)cc3sc12 ZINC000005930868 570462139 /nfs/dbraw/zinc/46/21/39/570462139.db2.gz BMSUEPBTDVNYBG-CYBMUJFWSA-N 1 0 390.936 4.101 40 5 GIBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(OCc3cccs3)cc2)cc1 ZINC000007365249 570833948 /nfs/dbraw/zinc/83/39/48/570833948.db2.gz POXVMBJLFRRZBJ-UHFFFAOYSA-N 1 0 383.473 4.437 40 5 GIBBRO Cc1c(NC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)cccc1[N+](=O)[O-] ZINC000039759924 821122383 /nfs/dbraw/zinc/12/23/83/821122383.db2.gz SZINWBBIUZTTRG-UHFFFAOYSA-N 1 0 387.867 4.407 40 5 GIBBRO C[N+](C)(C)CC1(COC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1 ZINC000005064882 209565306 /nfs/dbraw/zinc/56/53/06/209565306.db2.gz GTDUFDYHZKBYCW-UHFFFAOYSA-N 1 0 396.551 4.122 40 5 GIBBRO C[C@H]1C[N+](C)(C[C@H](O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)C[C@H](C)O1 ZINC000035590797 210692774 /nfs/dbraw/zinc/69/27/74/210692774.db2.gz RWPDRSQNAZCJQR-ZJOUEHCJSA-N 1 0 392.604 4.394 40 5 GIBBRO Cc1ccc(NCC[N@@H+](C)C[C@H](C)O)c2c(=O)c3ccc(Cl)cc3sc12 ZINC000004522713 570381719 /nfs/dbraw/zinc/38/17/19/570381719.db2.gz BMSUEPBTDVNYBG-ZDUSSCGKSA-N 1 0 390.936 4.101 40 5 GIBBRO C[N+](C)(Cc1ccccc1)C[C@H](O)COCC(c1ccccc1)c1ccccc1 ZINC000041690052 212042490 /nfs/dbraw/zinc/04/24/90/212042490.db2.gz XFPZMCLTQLOBBQ-VWLOTQADSA-N 1 0 390.547 4.473 40 5 GIBBRO O=C(c1ccccc1[N+](=O)[O-])N1CCC2(CC1)CC[NH+](Cc1ccccc1)CC2 ZINC000408613120 534751591 /nfs/dbraw/zinc/75/15/91/534751591.db2.gz XMNRXPZKCDARRO-UHFFFAOYSA-N 1 0 393.487 4.113 40 5 GIBBRO Cc1nn(-c2ccccc2[N+](=O)[O-])c(C)c1[C@@H]1C=C[C@@H]([NH2+]Cc2ccco2)C1 ZINC000015673892 560230770 /nfs/dbraw/zinc/23/07/70/560230770.db2.gz VPNUYNYRLQGGSL-IAGOWNOFSA-N 1 0 378.432 4.192 40 5 biogenic,in-vitro GIBBRO CC[N+](C)(CC)CCN[C@H](c1ccc(OC)c(OC)c1)C(Cl)(Cl)Cl ZINC000005885897 220905926 /nfs/dbraw/zinc/90/59/26/220905926.db2.gz ODCPDSHZSNVQIC-MRXNPFEDSA-N 1 0 398.782 4.191 40 5 GIBBRO O=C(NCCC[NH+]1CCCCC1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000013669144 221280008 /nfs/dbraw/zinc/28/00/08/221280008.db2.gz MTAKRJBZBAZSPN-RELWKKBWSA-N 1 0 393.487 4.128 40 5 GIBBRO C[N@+]12CCCC[C@@H]1[C@@H](COC(=O)COc1ccc(Cl)cc1Cl)CCC2 ZINC000247537150 560036948 /nfs/dbraw/zinc/03/69/48/560036948.db2.gz AKHPLUPJRABLGT-UZSYQUHHSA-N 1 0 387.327 4.325 40 5 biogenic,in-vitro GIBBRO CC1(C)CC(Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC(C)(C)[NH2+]1 ZINC000005727681 570903350 /nfs/dbraw/zinc/90/33/50/570903350.db2.gz MPTVQERPBLMCGU-UHFFFAOYSA-N 1 0 390.362 4.243 40 5 GIBBRO Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000038859641 821100807 /nfs/dbraw/zinc/10/08/07/821100807.db2.gz NBMJQKCAPLHFLQ-INIZCTEOSA-N 1 0 387.867 4.407 40 5 GIBBRO Cc1ccccc1C[NH+]1CCC(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000039773249 821122414 /nfs/dbraw/zinc/12/24/14/821122414.db2.gz VKPHRSAIIJSHHX-UHFFFAOYSA-N 1 0 387.867 4.407 40 5 GIBBRO COc1ccc(-c2nc3c(C(=O)NCC[NH+](C)C)cccc3c3ccccc32)cc1 ZINC000001647330 212251959 /nfs/dbraw/zinc/25/19/59/212251959.db2.gz HNFCMEQONXEPME-UHFFFAOYSA-N 1 0 399.494 4.355 40 5 GIBBRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000224643422 570934676 /nfs/dbraw/zinc/93/46/76/570934676.db2.gz IXZZZCBGFQVOIF-UHFFFAOYSA-N 1 0 387.867 4.164 40 5 GIBBRO C[N+](C)(Cc1ccccc1)C[C@@H](O)COCC(c1ccccc1)c1ccccc1 ZINC000041690055 717127746 /nfs/dbraw/zinc/12/77/46/717127746.db2.gz XFPZMCLTQLOBBQ-RUZDIDTESA-N 1 0 390.547 4.473 40 5 GIBBRO Cc1cc(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(-c2ccccc2)o1 ZINC000055398863 822957583 /nfs/dbraw/zinc/95/75/83/822957583.db2.gz QDWGHZSKZVHUBF-UHFFFAOYSA-N 1 0 377.444 4.485 40 5 GIBBRO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1CCC[N@H+](Cc2ccc(F)cc2)C1 ZINC000030945781 221708315 /nfs/dbraw/zinc/70/83/15/221708315.db2.gz IXTPZVKZCVTHPD-CQSZACIVSA-N 1 0 391.830 4.238 40 5 GIBBRO CC[N+](CC)(CC)CCCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1 ZINC000004837975 570633989 /nfs/dbraw/zinc/63/39/89/570633989.db2.gz XMIWOWDHZRSTMW-QHCPKHFHSA-N 1 0 376.561 4.264 40 5 GIBBRO CC[N@+]1(C)CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(OC)c(OC)c1 ZINC000245231698 717163848 /nfs/dbraw/zinc/16/38/48/717163848.db2.gz ISECSIBGJSPZMP-YADARESESA-N 1 0 386.512 4.027 40 5 GIBBRO Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000038859638 821101078 /nfs/dbraw/zinc/10/10/78/821101078.db2.gz NBMJQKCAPLHFLQ-MRXNPFEDSA-N 1 0 387.867 4.407 40 5 GIBBRO CCOC(=O)c1[nH]c2ccccc2c1[C@@H]([NH2+]C(C)C)c1ccc([N+](=O)[O-])cc1 ZINC000026895453 570451191 /nfs/dbraw/zinc/45/11/91/570451191.db2.gz RMEBDHGGHNDKGO-IBGZPJMESA-N 1 0 381.432 4.340 40 5 GIBBRO CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC ZINC000006870228 570652870 /nfs/dbraw/zinc/65/28/70/570652870.db2.gz IYCVGCGAZRAXMD-UHFFFAOYSA-N 1 0 393.871 4.247 40 5 GIBBRO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000039757459 821122366 /nfs/dbraw/zinc/12/23/66/821122366.db2.gz KBGVWKNRICGFRL-UHFFFAOYSA-N 1 0 391.830 4.238 40 5 GIBBRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)c1 ZINC000039759160 821122434 /nfs/dbraw/zinc/12/24/34/821122434.db2.gz PCGXAEPAQYXKIW-UHFFFAOYSA-N 1 0 387.867 4.407 40 5 GIBBRO C[C@@H]1C[N+](C)(C[C@H](O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)C[C@H](C)O1 ZINC000017247462 221382257 /nfs/dbraw/zinc/38/22/57/221382257.db2.gz RWPDRSQNAZCJQR-HDRXPWEISA-N 1 0 392.604 4.394 40 5 GIBBRO CCCCOc1ccc(C(=O)OC[C@H]2CCC[N+]3(C)CCCC[C@@H]23)cc1OC ZINC000004025429 570965947 /nfs/dbraw/zinc/96/59/47/570965947.db2.gz KZUFRLKJCLWSAW-HVUWCZLESA-N 1 0 390.544 4.440 40 5 GIBBRO O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(C[NH+]2CCCC2)cc1 ZINC000017078758 570926929 /nfs/dbraw/zinc/92/69/29/570926929.db2.gz IOOYJTBUBWAXED-UXBLZVDNSA-N 1 0 385.851 4.496 40 5 GIBBRO CCc1c2cc(OC)c(OC)cc2cc2c3cc(OC)c(OC)cc3cc[n+]21 ZINC000001583141 212251066 /nfs/dbraw/zinc/25/10/66/212251066.db2.gz RZXCQZMZZANPST-UHFFFAOYSA-N 1 0 378.448 4.329 40 5 GIBBRO Cc1c(CCOC(=O)c2ccc([N+](=O)[O-])cc2)sc[n+]1Cc1ccccc1C ZINC000072426767 222259995 /nfs/dbraw/zinc/25/99/95/222259995.db2.gz TZBPGERMGMAQQL-UHFFFAOYSA-N 1 0 397.476 4.008 40 5 GIBBRO C[C@@H]1CCCC[N@@H+]1CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 ZINC000005010725 570423788 /nfs/dbraw/zinc/42/37/88/570423788.db2.gz PVZAIFPRJDURMZ-OAHLLOKOSA-N 1 0 382.529 4.193 40 5 GIBBRO O=c1c2c3ccccc3c(c3ccccc32)c(=O)n1C[C@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000005704885 570451766 /nfs/dbraw/zinc/45/17/66/570451766.db2.gz NMTGWGDRPKDSAQ-VGOFRKELSA-N 1 0 398.506 4.370 40 5 GIBBRO