smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[N+]12CCC[C@H](C1)[C@@H](NC(=O)c1cc(Cl)c(N)cc1OC)CC2 ZINC000003789006 204020075 /nfs/dbraw/zinc/02/00/75/204020075.db2.gz IQIOVLVGDRPMFD-JNTRDFSQSA-O 1 0 380.940 3.460 1 5 GGBFRO COc1ccc([C@H](Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)[nH+]2)cc1F ZINC000039279920 205040353 /nfs/dbraw/zinc/04/03/53/205040353.db2.gz RFLOFHKRBGKCOB-AWEZNQCLSA-N 1 0 386.383 3.431 1 5 in-vivo GGBFRO COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2CN2CC[NH2+]C[C@@H]2C1 ZINC000072112995 205305746 /nfs/dbraw/zinc/30/57/46/205305746.db2.gz CVTNNZYVFWBLRC-AWEZNQCLSA-N 1 0 378.472 3.349 1 5 GGBFRO O=[N+]([O-])c1ncn(CCC[NH2+]Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000073196761 205355215 /nfs/dbraw/zinc/35/52/15/205355215.db2.gz BXELCLQQCBXRKO-UHFFFAOYSA-N 1 0 397.279 3.404 1 5 GGBFRO CCN(CC[NH+](C)C)C(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12 ZINC000169349292 205829866 /nfs/dbraw/zinc/82/98/66/205829866.db2.gz XCQOLHONWRNHIG-UHFFFAOYSA-N 1 0 388.471 3.025 1 5 GGBFRO CC[C@H]1C[N+]2(C)CC[C@]3(C(=O)Nc4ccccc43)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000096086314 717140776 /nfs/dbraw/zinc/14/07/76/717140776.db2.gz QVNYBASBMONTJV-FDTNXFNJSA-O 1 0 399.511 3.494 1 5 GGBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](n1cc([C@](O)(c3ccccc3)C(F)(F)F)nn1)C2 ZINC000100597443 717143618 /nfs/dbraw/zinc/14/36/18/717143618.db2.gz PWKKSSBTEGAJJS-XLMAVXFVSA-N 1 0 381.422 3.019 1 5 GGBFRO COc1c(Br)cc(C(=O)OCC[N+](C)(C)C)cc1Br ZINC000103242545 717146658 /nfs/dbraw/zinc/14/66/58/717146658.db2.gz YMVAAEHYDLNWSD-UHFFFAOYSA-N 1 0 396.099 3.083 1 5 GGBFRO O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CC[NH2+]C3 ZINC000014945558 207032325 /nfs/dbraw/zinc/03/23/25/207032325.db2.gz XKWGQYSHLNEUOC-UHFFFAOYSA-N 1 0 380.407 3.416 1 5 GGBFRO COc1ccc2c(c1)c1cc3c(ccnc3C(=O)NCC[NH+](C)C)c(C)c1n2C ZINC000026287855 207311250 /nfs/dbraw/zinc/31/12/50/207311250.db2.gz RSKLKXULBJOANY-UHFFFAOYSA-N 1 0 390.487 3.488 1 5 GGBFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2ccc(NC)c([N+](=O)[O-])c2)C1C(=O)OC ZINC000026388121 207313662 /nfs/dbraw/zinc/31/36/62/207313662.db2.gz KLMFZLKTSOAORE-WECAROLCSA-N 1 0 375.381 3.058 1 5 GGBFRO Cc1c2c(cc3c1ccnc3C(=O)NCCCC[NH3+])c1cc(O)ccc1n2C ZINC000026498958 207314149 /nfs/dbraw/zinc/31/41/49/207314149.db2.gz XJLBYBCYXSXIKR-UHFFFAOYSA-N 1 0 376.460 3.362 1 5 GGBFRO O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCc2ccccc2[C@H]1C[NH+]1CCCC1 ZINC000026579934 207315754 /nfs/dbraw/zinc/31/57/54/207315754.db2.gz CRFHABPAAKMVLY-OAQYLSRUSA-N 1 0 379.460 3.359 1 5 GGBFRO COc1cc2c(c3oc4ccccc4c(=O)c13)C[C@H]([NH2+]CCN(C)C)C(C)(C)O2 ZINC000028705665 207346329 /nfs/dbraw/zinc/34/63/29/207346329.db2.gz XULHVHZZZSQCCS-IBGZPJMESA-N 1 0 396.487 3.188 1 5 GGBFRO C[NH+](C)CCNC(=O)c1cc2c(c3oc4ccccc4c(=O)c13)C=CC(C)(C)O2 ZINC000029224145 207358508 /nfs/dbraw/zinc/35/85/08/207358508.db2.gz UYMKRMQHKRQIFR-UHFFFAOYSA-N 1 0 392.455 3.422 1 5 GGBFRO CC[NH+](CC)CCCNC(=O)c1ccc2nc3ccc(C(C)C)cc3c(=O)n2c1 ZINC000029389540 207361262 /nfs/dbraw/zinc/36/12/62/207361262.db2.gz OOJXPKCDNFVYKK-UHFFFAOYSA-N 1 0 394.519 3.433 1 5 GGBFRO CC[NH+](CC)CCNC(=O)c1ccc2nc3ccc(C(C)C)cc3c(=O)n2c1 ZINC000029391324 207361376 /nfs/dbraw/zinc/36/13/76/207361376.db2.gz AUNDGIVSLIGEJB-UHFFFAOYSA-N 1 0 380.492 3.043 1 5 GGBFRO Cc1c2c3cc(NC(=O)[C@@H]([NH3+])Cc4cnc[nH]4)ccc3n(C)c2nc2ccccc12 ZINC000095558805 208232259 /nfs/dbraw/zinc/23/22/59/208232259.db2.gz IVGQFGJDFSGJPU-SFHVURJKSA-N 1 0 398.470 3.420 1 5 GGBFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2ccc(NC)c([N+](=O)[O-])c2)C1C(=O)OC ZINC000100028541 208369121 /nfs/dbraw/zinc/36/91/21/208369121.db2.gz KLMFZLKTSOAORE-WUVIJCSQSA-N 1 0 375.381 3.058 1 5 GGBFRO C[C@](C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1CCC(F)(F)CC1 ZINC000043196004 717128478 /nfs/dbraw/zinc/12/84/78/717128478.db2.gz VISHRZZLGOYWIV-HXUWFJFHSA-N 1 0 381.487 3.415 1 5 GGBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](n1cc([C@@](O)(c3ccccc3)C(F)(F)F)nn1)C2 ZINC000100597440 717143598 /nfs/dbraw/zinc/14/35/98/717143598.db2.gz PWKKSSBTEGAJJS-CUSZFKRNSA-N 1 0 381.422 3.019 1 5 GGBFRO CC(C(=O)O[C@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)[N+]2(C)C)(c1cccs1)c1cccs1 ZINC000103242108 717146655 /nfs/dbraw/zinc/14/66/55/717146655.db2.gz CGSQALZMKDKZFG-XBDAJRGFSA-N 1 0 390.550 3.416 1 5 GGBFRO C[N+](C)(C)CCCN1C(=O)N[C@H](c2cc(Cl)c(Cl)cc2Cl)C1=O ZINC000169317135 717155437 /nfs/dbraw/zinc/15/54/37/717155437.db2.gz FNROIIYWEHANDV-CYBMUJFWSA-O 1 0 379.695 3.336 1 5 GGBFRO CC[N@+]1(C)CC[C@@](O)(c2ccc(OC)cc2)[C@H](C(=O)c2ccc(OC)cc2)C1 ZINC000253639486 717166638 /nfs/dbraw/zinc/16/66/38/717166638.db2.gz GLOWQWBIEALYCU-QPTUXGOLSA-N 1 0 384.496 3.261 3 5 GGBFRO CCC[N@@+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54 ZINC000253643174 717166784 /nfs/dbraw/zinc/16/67/84/717166784.db2.gz ABXGTNGUHIUIPP-MWEILKSESA-N 1 0 377.508 3.017 1 5 GGBFRO CC[N@+]1(C)CC[C@@](O)(c2ccc(OC)cc2)[C@@H](C(=O)c2ccc(OC)cc2)C1 ZINC000254005568 717169395 /nfs/dbraw/zinc/16/93/95/717169395.db2.gz GLOWQWBIEALYCU-GMKZXUHWSA-N 1 0 384.496 3.261 3 5 GGBFRO CC[N+]1(C)CC[C@](O)(c2ccc(OC)cc2)[C@@H](C(=O)c2ccc(OC)cc2)C1 ZINC000016957792 210199599 /nfs/dbraw/zinc/19/95/99/210199599.db2.gz GLOWQWBIEALYCU-RZVHPXSESA-N 1 0 384.496 3.261 1 5 GGBFRO CC[NH+](CC)CCNc1ccc2ncn3c2c1c(=O)c1cc(OC)c(OC)cc13 ZINC000101166985 211397254 /nfs/dbraw/zinc/39/72/54/211397254.db2.gz MHNVKQRFMXEEJY-UHFFFAOYSA-N 1 0 394.475 3.210 1 5 GGBFRO CC[C@H]([NH2+][C@@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(OC(F)(F)F)cc1 ZINC000072178902 211082409 /nfs/dbraw/zinc/08/24/09/211082409.db2.gz BNTFIUHRRNCTNT-AAEUAGOBSA-N 1 0 386.330 3.192 1 5 GGBFRO C[NH+](C)CCCn1c(=O)c2cc3c(cc2c2ccc4cnccc4c21)OCO3 ZINC000071295745 211044201 /nfs/dbraw/zinc/04/42/01/211044201.db2.gz CRQPDDUBSHWQFW-UHFFFAOYSA-N 1 0 375.428 3.383 1 5 GGBFRO C[NH+]1CCN(c2cnc3cccc(OC(=O)c4cccc([N+](=O)[O-])c4)c3c2)CC1 ZINC000071316197 211043395 /nfs/dbraw/zinc/04/33/95/211043395.db2.gz BQEQIUYCIDTDEP-UHFFFAOYSA-N 1 0 392.415 3.114 1 5 GGBFRO CCC[N+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54 ZINC000027520682 717114742 /nfs/dbraw/zinc/11/47/42/717114742.db2.gz ABXGTNGUHIUIPP-HWHTXHROSA-N 1 0 377.508 3.017 1 5 GGBFRO CC(=O)Nc1cccc2c1cc1cccc3c1c2C(=O)N(CC[N+](C)(C)C)C3=O ZINC000028111119 717115303 /nfs/dbraw/zinc/11/53/03/717115303.db2.gz JGKLNDSEWQYWOF-UHFFFAOYSA-O 1 0 390.463 3.254 1 5 GGBFRO CC[N+]1(C)CC[C@@](O)(c2ccc(OC)cc2)[C@@H](C(=O)c2ccc(OC)cc2)C1 ZINC000031840914 717120611 /nfs/dbraw/zinc/12/06/11/717120611.db2.gz GLOWQWBIEALYCU-UMBAGBCYSA-N 1 0 384.496 3.261 1 5 GGBFRO C[C@@](C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1CCC(F)(F)CC1 ZINC000043196005 717128271 /nfs/dbraw/zinc/12/82/71/717128271.db2.gz VISHRZZLGOYWIV-FQEVSTJZSA-N 1 0 381.487 3.415 1 5 GGBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](n1cc(COc3ccccc3-c3ccno3)nn1)C2 ZINC000100597418 717143627 /nfs/dbraw/zinc/14/36/27/717143627.db2.gz YBPKYUWQIJUDKF-NNZMDNLPSA-N 1 0 380.472 3.454 1 5 GGBFRO COc1c2c3c(c(OC)c1OC)-c1cc4c(cc1C[C@H]3[N+](C)(C)CC2)OCO4 ZINC000238733663 717162191 /nfs/dbraw/zinc/16/21/91/717162191.db2.gz ILECZDAKLWPWPE-OAHLLOKOSA-N 1 0 384.452 3.338 1 5 GGBFRO CC[N@+]1(C)CC[C@](O)(c2ccc(OC)cc2)[C@H](C(=O)c2ccc(OC)cc2)C1 ZINC000254005569 717169601 /nfs/dbraw/zinc/16/96/01/717169601.db2.gz GLOWQWBIEALYCU-OEMFJLHTSA-N 1 0 384.496 3.261 3 5 GGBFRO C[N+]1(CCCCOc2cc(O)c3c(c2)oc2ccccc2c3=O)CCOCC1 ZINC000299830750 717181200 /nfs/dbraw/zinc/18/12/00/717181200.db2.gz OCKXXXZBHNDKJQ-UHFFFAOYSA-O 1 0 384.452 3.288 1 5 GGBFRO Cc1c2c(c3cc(O)ccc3n2C)c(C)c2c1ccnc2C(=O)NCC[NH+](C)C ZINC000001490026 212247543 /nfs/dbraw/zinc/24/75/43/212247543.db2.gz IJUPFQIWKMZBSU-UHFFFAOYSA-N 1 0 390.487 3.494 1 5 GGBFRO CC(=O)Nc1ccc2c3c1cc1ccccc1c3C(=O)N(CC[N+](C)(C)C)C2=O ZINC000028099635 221666566 /nfs/dbraw/zinc/66/65/66/221666566.db2.gz SYMWDDVTGSUAJH-UHFFFAOYSA-O 1 0 390.463 3.254 1 5 GGBFRO COc1ccc(S(=O)(=O)Nc2ccc3[nH]c4cc[nH+]cc4c3c2)cc1[N+](=O)[O-] ZINC000064548883 222074112 /nfs/dbraw/zinc/07/41/12/222074112.db2.gz LJATVBGWIKATEM-UHFFFAOYSA-N 1 0 398.400 3.434 1 5 GGBFRO C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+]1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000095561999 222354619 /nfs/dbraw/zinc/35/46/19/222354619.db2.gz SFKBOTCVPFRCEE-KRWDZBQOSA-N 1 0 398.463 3.294 1 5 GGBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](n1cc(C3(O)c4ccccc4-c4ccccc43)nn1)C2 ZINC000100597447 717143614 /nfs/dbraw/zinc/14/36/14/717143614.db2.gz GCUWCNZGAUINME-NNZMDNLPSA-N 1 0 387.507 3.485 1 5 GGBFRO CCCC[N@@+]12CCC[C@@H](C1)[C@@H](NC(=O)c1cc(Cl)c(N)cc1OC)CC2 ZINC000253637629 717166231 /nfs/dbraw/zinc/16/62/31/717166231.db2.gz IQIOVLVGDRPMFD-AXMJJZENSA-O 1 0 380.940 3.460 1 5 GGBFRO CCCC[N@@+]12CCC[C@@H](C1)[C@H](NC(=O)c1cc(Cl)c(N)cc1OC)CC2 ZINC000253637633 717166301 /nfs/dbraw/zinc/16/63/01/717166301.db2.gz IQIOVLVGDRPMFD-IKGLDXFJSA-O 1 0 380.940 3.460 1 5 GGBFRO CC[N@+]1(C)CC[C@](O)(c2ccc(OC)cc2)[C@@H](C(=O)c2ccc(OC)cc2)C1 ZINC000254005570 717169596 /nfs/dbraw/zinc/16/95/96/717169596.db2.gz GLOWQWBIEALYCU-YFNKSVMNSA-N 1 0 384.496 3.261 3 5 GGBFRO CNS(=O)(=O)c1ccc(Nc2c3ccccc3[nH+]c3cc(N)ccc32)cc1 ZINC000026936024 204851960 /nfs/dbraw/zinc/85/19/60/204851960.db2.gz PFGKKARUURBVJL-UHFFFAOYSA-N 1 0 378.457 3.044 1 5 GGBFRO O=C(c1ccc([N+](=O)[O-])cc1)C1CC[NH+]([C@@H]2Cc3ccccc3C[C@H]2O)CC1 ZINC000040900989 205075270 /nfs/dbraw/zinc/07/52/70/205075270.db2.gz BYXTUDIDKQUMCD-NHCUHLMSSA-N 1 0 380.444 3.018 1 5 GGBFRO CC[C@H]1C[N+]2(C)CC[C@]3(C(=O)Nc4ccccc43)[C@H]2C[C@@H]1/C(=C/OC)C(=O)OC ZINC000066066069 205239336 /nfs/dbraw/zinc/23/93/36/205239336.db2.gz QVNYBASBMONTJV-ZUIBYKGFSA-O 1 0 399.511 3.494 1 5 GGBFRO O=c1c2cnc3ccccc3c2ncn1CCC[NH+]1CCN(c2ccccc2)CC1 ZINC000072104661 205303382 /nfs/dbraw/zinc/30/33/82/205303382.db2.gz BQPUFBLBKLVVHQ-UHFFFAOYSA-N 1 0 399.498 3.157 1 5 GGBFRO CC[C@@H]([NH2+][C@@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(OC(F)(F)F)cc1 ZINC000072178903 205317487 /nfs/dbraw/zinc/31/74/87/205317487.db2.gz BNTFIUHRRNCTNT-WCQYABFASA-N 1 0 386.330 3.192 1 5 GGBFRO O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CC[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@@H](CN12)[C@@H]34 ZINC000084668812 205396972 /nfs/dbraw/zinc/39/69/72/205396972.db2.gz FCICRDFMAZEDKP-ORBNHADYSA-N 1 0 381.476 3.473 1 5 GGBFRO C[N+]1(C)C[C@@H](c2ccccc2)[C@H](c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)C1 ZINC000095586632 205500945 /nfs/dbraw/zinc/50/09/45/205500945.db2.gz NKPRLPJLIAJOCL-VQTJNVASSA-O 1 0 386.479 3.271 1 5 GGBFRO CCCC[N+]12CCC[C@@H](C1)[C@@H](NC(=O)c1cc(Cl)c(N)cc1OC)CC2 ZINC000001535474 717088354 /nfs/dbraw/zinc/08/83/54/717088354.db2.gz IQIOVLVGDRPMFD-PHKQJDFTSA-O 1 0 380.940 3.460 1 5 GGBFRO CCOC(=O)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O ZINC000029212681 717116322 /nfs/dbraw/zinc/11/63/22/717116322.db2.gz YXJQGHRGFARCCP-UHFFFAOYSA-N 1 0 389.516 3.263 1 5 GGBFRO C[N+](C)(C)CCCN1C(=O)N[C@@H](c2cc(Cl)c(Cl)cc2Cl)C1=O ZINC000169317133 717155629 /nfs/dbraw/zinc/15/56/29/717155629.db2.gz FNROIIYWEHANDV-ZDUSSCGKSA-O 1 0 379.695 3.336 1 5 GGBFRO CC[N@@+]1(C)CC[C@@](O)(c2ccc(OC)cc2)[C@H](C(=O)c2ccc(OC)cc2)C1 ZINC000253639490 717166757 /nfs/dbraw/zinc/16/67/57/717166757.db2.gz GLOWQWBIEALYCU-QTJGBDASSA-N 1 0 384.496 3.261 1 5 GGBFRO CCC[N@+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54 ZINC000253643155 717166765 /nfs/dbraw/zinc/16/67/65/717166765.db2.gz ABXGTNGUHIUIPP-DYXDWXSYSA-N 1 0 377.508 3.017 1 5 GGBFRO CCOc1ccc2nc3nc(=O)[nH]c(C)c3c(NCCC[NH+](CC)CC)c2c1 ZINC000001647199 206388277 /nfs/dbraw/zinc/38/82/77/206388277.db2.gz UTHOHPWSHLQSLE-UHFFFAOYSA-N 1 0 383.496 3.322 1 5 GGBFRO O=[N+]([O-])c1ccc(N2CC[C@@H](O)[C@H]([NH+]3CCC(c4ccccc4)CC3)C2)cc1 ZINC000013826447 207001729 /nfs/dbraw/zinc/00/17/29/207001729.db2.gz BVOPXFGHAAKNLP-FGZHOGPDSA-N 1 0 381.476 3.414 1 5 GGBFRO CC(C)(Cc1c[nH]c2ccccc12)[NH2+]C[C@@H](O)COc1ccccc1[N+](=O)[O-] ZINC000026731706 207317406 /nfs/dbraw/zinc/31/74/06/207317406.db2.gz FMEOURBDCDSMLV-MRXNPFEDSA-N 1 0 383.448 3.427 1 5 GGBFRO CC(=O)Oc1ccc2nc3c4c(ccc3[N+](=O)[O-])n(CCC[NH+](C)C)[nH]c4c2c1 ZINC000027101676 207322718 /nfs/dbraw/zinc/32/27/18/207322718.db2.gz TWJRJJDUDSLHLF-UHFFFAOYSA-N 1 0 395.419 3.456 1 5 GGBFRO COc1ccc2[nH]c3c(cc4c(ccnc4C(=O)NCC[NH+](C)C)c3C)c2c1 ZINC000026500295 207315181 /nfs/dbraw/zinc/31/51/81/207315181.db2.gz ZHSLTFPCTRRLHT-UHFFFAOYSA-N 1 0 376.460 3.478 1 5 GGBFRO CC(=O)Nc1ccc2cc3cccc4c3c(c2c1)C(=O)N(CC[NH+](C)C)C4=O ZINC000027556944 207327451 /nfs/dbraw/zinc/32/74/51/207327451.db2.gz TZRXNBKXIZWBIV-UHFFFAOYSA-N 1 0 375.428 3.109 1 5 GGBFRO CC(=O)Nc1cc2cc3ccccc3c3c2c(c1)C(=O)N(CC[NH+](C)C)C3=O ZINC000028096841 207335378 /nfs/dbraw/zinc/33/53/78/207335378.db2.gz VTTLRYVOLZHRNB-UHFFFAOYSA-N 1 0 375.428 3.109 1 5 GGBFRO CC(C)c1ccc2nc3ccc(C(=O)NCC[NH+]4CCCCC4)cn3c(=O)c2c1 ZINC000029393971 207360428 /nfs/dbraw/zinc/36/04/28/207360428.db2.gz ROPJRPLVMSVIRL-UHFFFAOYSA-N 1 0 392.503 3.187 1 5 GGBFRO O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2c(CN3CC[NH2+]CC3)cc(Cl)cc12 ZINC000103216556 208419850 /nfs/dbraw/zinc/41/98/50/208419850.db2.gz IUQHAUWGYWQSNY-UHFFFAOYSA-N 1 0 399.834 3.427 1 5 GGBFRO CCCC[N+]12CCC[C@H](C1)[C@H](NC(=O)c1cc(Cl)c(N)cc1OC)CC2 ZINC000040511533 717127114 /nfs/dbraw/zinc/12/71/14/717127114.db2.gz IQIOVLVGDRPMFD-WGOFXUFMSA-O 1 0 380.940 3.460 1 5 GGBFRO CN1CC=C(OCc2cnnn2C2C[C@H]3CC[C@@H](C2)[N+]3(C)C)c2ccccc21 ZINC000087612819 717137775 /nfs/dbraw/zinc/13/77/75/717137775.db2.gz KOZGZAMNVJEKRQ-JLYLLQBASA-N 1 0 380.516 3.228 1 5 GGBFRO CC[C@H]1C[N@@+]2(C)CC[C@]3(C(=O)Nc4ccccc43)[C@H]2C[C@@H]1/C(=C/OC)C(=O)OC ZINC000254051307 717169521 /nfs/dbraw/zinc/16/95/21/717169521.db2.gz QVNYBASBMONTJV-VSDFPOAWSA-O 1 0 399.511 3.494 1 5 GGBFRO O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC1CC[NH+](Cc2ccccc2)CC1 ZINC000013730951 210086759 /nfs/dbraw/zinc/08/67/59/210086759.db2.gz CJWDGZCCFKEZLS-UHFFFAOYSA-N 1 0 379.416 3.103 1 5 GGBFRO C[NH+](C)CCC(=O)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1 ZINC000096258324 211324582 /nfs/dbraw/zinc/32/45/82/211324582.db2.gz GVYIYCHGDWJDLF-UHFFFAOYSA-N 1 0 399.454 3.372 1 5 GGBFRO C[NH+](C)CCCn1c(=O)c2cc3c(cc2c2ccc4ncccc4c21)OCO3 ZINC000071295875 211044285 /nfs/dbraw/zinc/04/42/85/211044285.db2.gz NQFWYLFYNKTPHY-UHFFFAOYSA-N 1 0 375.428 3.383 1 5 GGBFRO COc1nccc2c1ccc1nc3cccc(C(=O)N[C@H](C)C[NH+](C)C)c3nc12 ZINC000027858392 210518337 /nfs/dbraw/zinc/51/83/37/210518337.db2.gz UGXORRBYTBFCQV-CYBMUJFWSA-N 1 0 389.459 3.020 1 5 GGBFRO O=C(Cc1cccc([N+](=O)[O-])c1)N1CCc2ccccc2[C@@H]1C[NH+]1CCCC1 ZINC000026579520 210500893 /nfs/dbraw/zinc/50/08/93/210500893.db2.gz JJISWIMVIDXWGE-NRFANRHFSA-N 1 0 379.460 3.359 1 5 GGBFRO COc1cc2c3c(c1O)-c1c(cc(O)c(OC)c1OC)CC[C@@H]3[N+](C)(C)CC2 ZINC000014645629 717110593 /nfs/dbraw/zinc/11/05/93/717110593.db2.gz YFILCAZCMWDOGL-AWEZNQCLSA-O 1 0 386.468 3.410 1 5 GGBFRO CCCC[N+]12CCC[C@@H](C1)[C@H](NC(=O)c1cc(Cl)c(N)cc1OC)CC2 ZINC000040511532 717127484 /nfs/dbraw/zinc/12/74/84/717127484.db2.gz IQIOVLVGDRPMFD-IAUMFHKWSA-O 1 0 380.940 3.460 1 5 GGBFRO COc1c2c3c(c(OC)c1OC)-c1cc4c(cc1C[C@@H]3[N+](C)(C)CC2)OCO4 ZINC000238761162 717162753 /nfs/dbraw/zinc/16/27/53/717162753.db2.gz ILECZDAKLWPWPE-HNNXBMFYSA-N 1 0 384.452 3.338 1 5 GGBFRO O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCC1CC[NH+](Cc2ccccc2)CC1 ZINC000003814217 212146978 /nfs/dbraw/zinc/14/69/78/212146978.db2.gz WPBGBXPZNCPYQB-UHFFFAOYSA-N 1 0 393.443 3.493 1 5 GGBFRO CC(=O)Nc1ccc2c3c1cc1ccccc1c3C(=O)N(CC[NH+](C)C)C2=O ZINC000029346835 221692816 /nfs/dbraw/zinc/69/28/16/221692816.db2.gz FKEWXRZPQBDMBW-UHFFFAOYSA-N 1 0 375.428 3.109 1 5 GGBFRO COc1cc2c3ccc4cnccc4c3n(CC[NH+](C)C)c(=O)c2cc1OC ZINC000071296054 222180779 /nfs/dbraw/zinc/18/07/79/222180779.db2.gz UUIIAWIOHNIFBO-UHFFFAOYSA-N 1 0 377.444 3.282 1 5 GGBFRO O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CC[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@@H](CN12)[C@@H]34 ZINC000084670295 222319060 /nfs/dbraw/zinc/31/90/60/222319060.db2.gz OIFYUODREQGFRG-BAGUCIKASA-N 1 0 381.476 3.473 1 5 GGBFRO C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+]1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000095562000 222355477 /nfs/dbraw/zinc/35/54/77/222355477.db2.gz SFKBOTCVPFRCEE-QGZVFWFLSA-N 1 0 398.463 3.294 1 5 GGBFRO Cc1cc(C)nc(SCCCc2cn([C@@H]3C[C@H]4CC[C@@H](C3)[N+]4(C)C)nn2)n1 ZINC000100597452 717143575 /nfs/dbraw/zinc/14/35/75/717143575.db2.gz VZADPKKBVQKZLB-LDLYASANSA-N 1 0 387.577 3.352 1 5 GGBFRO