smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)Oc2ccccc2[C@H]2O[C@](C)(C#CC[N+]3(C)CCCCC3)CC[C@@H]21 ZINC000002087772 210151241 /nfs/dbraw/zinc/15/12/41/210151241.db2.gz RDKWTBULQNEFPV-BGWNEDDSSA-N 1 0 368.541 4.718 40 30 FJEBRO Cc1ccc(NC2=NC[C@H](Cc3ccc(Br)cc3)S2)cc1 ZINC000000853016 219330791 /nfs/dbraw/zinc/33/07/91/219330791.db2.gz KTKSHXRVVYJJPI-INIZCTEOSA-N 1 0 361.308 4.693 40 30 FJEBRO CC1(C)Oc2ccccc2[C@H]2O[C@](C)(C#CC[NH+]3CCCCC3)CC[C@@H]21 ZINC000004817639 206181406 /nfs/dbraw/zinc/18/14/06/206181406.db2.gz XPMGQNDZUDZVOU-XKCSPQBFSA-N 1 0 353.506 4.573 40 30 FJEBRO O=C(C[n+]1cn(C(F)F)c2ccccc21)c1ccc(-c2ccccc2)cc1 ZINC000001468260 210355710 /nfs/dbraw/zinc/35/57/10/210355710.db2.gz JFYMWGSAUPZSCQ-UHFFFAOYSA-N 1 0 363.387 4.874 40 30 FJEBRO Fc1ccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000012377183 570740461 /nfs/dbraw/zinc/74/04/61/570740461.db2.gz XNQSWLMNTBLBQH-ONUIUJJFSA-N 1 0 371.459 4.547 40 30 FJEBRO C[N+]1(C)C/C(=C\C=C/c2ccccc2)C(=O)/C(=C\C=C/c2ccccc2)C1 ZINC000017197516 570870255 /nfs/dbraw/zinc/87/02/55/570870255.db2.gz BWGCJHMLEDGPST-PYXYSPHUSA-N 1 0 356.489 4.925 40 30 FJEBRO CC(=O)Nc1ccc(C=NNc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000031672208 571055069 /nfs/dbraw/zinc/05/50/69/571055069.db2.gz IMSHSOHELHNVOJ-UCQKPKSFSA-N 1 0 354.413 4.792 40 30 FJEBRO C=C(C)[NH+]1CCN(c2ncnc3scc(-c4ccc(Cl)cc4)c32)CC1 ZINC000006614190 132371512 /nfs/dbraw/zinc/37/15/12/132371512.db2.gz SDHLPOLXCCJKPF-UHFFFAOYSA-N 1 0 370.909 4.667 40 30 FJEBRO CCCCCCCCOc1ccc(CC=C(C)N=NC(=[NH2+])NC)cc1OC ZINC000104265815 222354618 /nfs/dbraw/zinc/35/46/18/222354618.db2.gz LETGDTPRMOTUQV-NPXOQGRBSA-N 1 0 374.529 4.567 40 30 FJEBRO CCCCCCCCCCCCCC[N+](C)(C)CCOCCOCCO ZINC000100925690 205950134 /nfs/dbraw/zinc/95/01/34/205950134.db2.gz SZRCMHIPTYOFDG-UHFFFAOYSA-N 1 0 374.630 4.789 40 30 FJEBRO COc1ccc2c(c1)CC[C@@H]1[C@@H]3C/C(=C/C=C/[NH+](C)C)C(=O)[C@]3(C)CC[C@H]21 ZINC000018067914 211189934 /nfs/dbraw/zinc/18/99/34/211189934.db2.gz OZHKGIPTPIFKOA-WLYSSSMZSA-N 1 0 365.517 4.732 40 30 FJEBRO CCCCCCCC[NH2+]C[C@@H](O)COc1ccc(SC(C)C)cc1 ZINC000008214469 520035702 /nfs/dbraw/zinc/03/57/02/520035702.db2.gz ZAPDURRCHSKKKK-GOSISDBHSA-N 1 0 353.572 4.877 40 30 in-man FJEBRO Cc1nc(Cl)nc(NCc2ccccc2)c1/C=[NH+]/Cc1ccccc1 ZINC000003093376 526941177 /nfs/dbraw/zinc/94/11/77/526941177.db2.gz WNSAARHJPPHCOW-HYARGMPZSA-N 1 0 350.853 4.670 40 30 FJEBRO CC1(C)Oc2ccccc2[C@@H]2O[C@](C)(C#CC[NH+]3CCCCCC3)CC[C@H]21 ZINC000012659052 571116847 /nfs/dbraw/zinc/11/68/47/571116847.db2.gz UWQHCHABBAIPPF-JCTONOIOSA-N 1 0 367.533 4.963 40 30 FJEBRO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@@H](C[NH2+][C@H](C)CCc4ccco4)[C@@H]3C[C@H]12 ZINC000006824182 203830616 /nfs/dbraw/zinc/83/06/16/203830616.db2.gz YKAOGMQSLHIEKX-FZOTZAJGSA-N 1 0 371.521 4.505 40 30 FJEBRO Cc1n(C(F)F)c2ccccc2[n+]1CC(=O)c1ccc(Cl)cc1Cl ZINC000008048441 204316500 /nfs/dbraw/zinc/31/65/00/204316500.db2.gz KDLSEFVHVIEWIU-UHFFFAOYSA-N 1 0 370.206 4.822 40 30 FJEBRO COc1ccc(CC/[NH+]=C/c2ccc3c(c2)Cc2ccccc2-3)cc1OC ZINC000018068989 211190695 /nfs/dbraw/zinc/19/06/95/211190695.db2.gz USXUCXMMEVJUJW-PCLIKHOPSA-N 1 0 357.453 4.937 40 30 FJEBRO CCCCCCCNC(=[NH2+])c1ccc(C(=O)OCc2ccccc2)cc1 ZINC000001704864 570505015 /nfs/dbraw/zinc/50/50/15/570505015.db2.gz HESGSXYUFKNYST-UHFFFAOYSA-N 1 0 352.478 4.929 40 30 FJEBRO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](C[NH2+][C@@H](C)CCc4ccco4)[C@@H]3C[C@H]12 ZINC000006763376 571104042 /nfs/dbraw/zinc/10/40/42/571104042.db2.gz YKAOGMQSLHIEKX-QJXBRNSWSA-N 1 0 371.521 4.505 40 30 FJEBRO CC1(C)Oc2ccccc2[C@@H]2O[C@](C)(C#CC[NH+]3CCCCCC3)CC[C@@H]21 ZINC000012659058 210141430 /nfs/dbraw/zinc/14/14/30/210141430.db2.gz UWQHCHABBAIPPF-ODGPQVTHSA-N 1 0 367.533 4.963 40 30 FJEBRO CCCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1 ZINC000008214499 204322280 /nfs/dbraw/zinc/32/22/80/204322280.db2.gz BTAFSOGRDASALR-UHFFFAOYSA-N 1 0 364.594 4.909 40 30 in-man FJEBRO C=CCOc1ccc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1OC ZINC000008497313 206246875 /nfs/dbraw/zinc/24/68/75/206246875.db2.gz FEMZHLWIEYRZRK-KTIUQTLCSA-N 1 0 355.522 4.955 40 30 FJEBRO COc1ccc(CC/[NH+]=C\c2ccc3c(c2)Cc2ccccc2-3)cc1OC ZINC000104188908 222352000 /nfs/dbraw/zinc/35/20/00/222352000.db2.gz USXUCXMMEVJUJW-XYGWBWBKSA-N 1 0 357.453 4.937 40 30 FJEBRO C[C@@H]1C2=C(CCCC2=O)N(C2CCCCC2)[C@@H](C)N1Cc1ccccc1 ZINC000222188356 568503373 /nfs/dbraw/zinc/50/33/73/568503373.db2.gz QAGILMRZNWONPW-MSOLQXFVSA-N 1 0 352.522 4.879 40 30 FJEBRO C[N+]1(C)CCC(c2ccccc2)(c2ccccc2)C(=O)[C@H]1Cc1ccccc1 ZINC000004692433 570601086 /nfs/dbraw/zinc/60/10/86/570601086.db2.gz LOUDGEIFJOWHQX-XMMPIXPASA-N 1 0 370.516 4.633 40 30 FJEBRO Cc1ccsc1/C=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000012463228 570748195 /nfs/dbraw/zinc/74/81/95/570748195.db2.gz YEMTVMBSMHAQPT-JLPGSUDCSA-N 1 0 373.525 4.778 40 30 FJEBRO COc1ccc(C(=O)[C@H](C)[n+]2ccc(Cc3ccc(Cl)cc3)cc2)cc1 ZINC000002684353 570883349 /nfs/dbraw/zinc/88/33/49/570883349.db2.gz YEKIBMGSWXKKCT-INIZCTEOSA-N 1 0 366.868 4.671 40 30 FJEBRO C=CCOc1ccc(NC(=O)c2ccc(C[NH+]3CCC(C)CC3)cc2)cc1 ZINC000020482599 210156251 /nfs/dbraw/zinc/15/62/51/210156251.db2.gz YIJKPGUTHDWZRR-UHFFFAOYSA-N 1 0 364.489 4.736 40 30 FJEBRO Cc1ccc(NC2=NC[C@@H](Cc3ccc(Br)cc3)S2)cc1 ZINC000000853015 219330718 /nfs/dbraw/zinc/33/07/18/219330718.db2.gz KTKSHXRVVYJJPI-MRXNPFEDSA-N 1 0 361.308 4.693 40 30 FJEBRO CCCCCCCCCCOC(=O)C[n+]1c2ccccc2n(C)c1CC ZINC000042685803 520019101 /nfs/dbraw/zinc/01/91/01/520019101.db2.gz IHTYZZQCLAKDHA-UHFFFAOYSA-N 1 0 359.534 4.712 40 30 FJEBRO CCCCCCCCOc1ccc(CC=C(C)N=NC(=[NH2+])NC)cc1OC ZINC000104265825 570521013 /nfs/dbraw/zinc/52/10/13/570521013.db2.gz LETGDTPRMOTUQV-HIPDHSLWSA-N 1 0 374.529 4.567 40 30 FJEBRO CC1(C)Oc2ccccc2[C@H]2O[C@](C)(C#CC[NH+]3CCCCC3)CC[C@H]21 ZINC000002144901 219429222 /nfs/dbraw/zinc/42/92/22/219429222.db2.gz XPMGQNDZUDZVOU-KJXAQDMKSA-N 1 0 353.506 4.573 40 30 FJEBRO CCCCCCCCOc1ccc(CC=C(C)N=NC(=[NH2+])NC)cc1OC ZINC000104265827 222354595 /nfs/dbraw/zinc/35/45/95/222354595.db2.gz LETGDTPRMOTUQV-FYBGQPFKSA-N 1 0 374.529 4.567 40 30 FJEBRO CCN(CC)c1ccc(C=[NH+][N-]c2cc(C)c3cc(C)ccc3n2)c(O)c1 ZINC000005006892 263338032 /nfs/dbraw/zinc/33/80/32/263338032.db2.gz MGMNRJYUKHPHFX-OEAKJJBVSA-N 1 0 362.477 4.849 40 30 FJEBRO COc1ccc2c(c1)CC[C@@H]1[C@@H]3C/C(=C/C=C\[NH+](C)C)C(=O)[C@]3(C)CC[C@H]21 ZINC000104227346 570521043 /nfs/dbraw/zinc/52/10/43/570521043.db2.gz OZHKGIPTPIFKOA-IUXDKFLMSA-N 1 0 365.517 4.732 40 30 FJEBRO COc1ccc2c(c1)CC[C@@H]1[C@@H]3C/C(=C\C=C\[NH+](C)C)C(=O)[C@]3(C)CC[C@H]21 ZINC000104227348 570521065 /nfs/dbraw/zinc/52/10/65/570521065.db2.gz OZHKGIPTPIFKOA-QVXKKPLLSA-N 1 0 365.517 4.732 40 30 FJEBRO Cc1cccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1 ZINC000012467320 570747980 /nfs/dbraw/zinc/74/79/80/570747980.db2.gz OUXSONRGLMKDOJ-ITYLOYPMSA-N 1 0 367.496 4.717 40 30 FJEBRO CCCCCCCCCCCCCCCn1cc[n+](CC(N)=NO)c1 ZINC000102296373 571173887 /nfs/dbraw/zinc/17/38/87/571173887.db2.gz LOUGKXZQUXVWOL-UHFFFAOYSA-O 1 0 351.559 4.613 40 30 FJEBRO CC1(C)Oc2ccccc2[C@H]2O[C@](C)(C#CC[N+]3(C)CCCCC3)CC[C@H]21 ZINC000002087769 210151667 /nfs/dbraw/zinc/15/16/67/210151667.db2.gz RDKWTBULQNEFPV-KIFXHHALSA-N 1 0 368.541 4.718 40 30 FJEBRO CCCCC[C@H](C[NH+](C)C)C(=O)/C=C/c1ccc(Br)cc1 ZINC000001574752 520311070 /nfs/dbraw/zinc/31/10/70/520311070.db2.gz RIWMHWKZNAZBPC-QSOAKEGCSA-N 1 0 352.316 4.790 40 30 FJEBRO Fc1ccccc1/C=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000012375471 207368209 /nfs/dbraw/zinc/36/82/09/207368209.db2.gz KVBPIEMYTZGDOT-ONUIUJJFSA-N 1 0 371.459 4.547 40 30 FJEBRO C[N+]1(C)CCC(c2ccccc2)(c2ccccc2)C(=O)[C@@H]1Cc1ccccc1 ZINC000001577555 570502119 /nfs/dbraw/zinc/50/21/19/570502119.db2.gz LOUDGEIFJOWHQX-DEOSSOPVSA-N 1 0 370.516 4.633 40 30 FJEBRO CCCCCCCC[NH2+]C[C@H](O)COc1ccc(SC(C)C)cc1 ZINC000056898731 571121622 /nfs/dbraw/zinc/12/16/22/571121622.db2.gz ZAPDURRCHSKKKK-SFHVURJKSA-N 1 0 353.572 4.877 40 30 in-man FJEBRO C[N+]1(C)C/C(=C/C=C\c2ccccc2)C(=O)/C(=C\C=C/c2ccccc2)C1 ZINC000017197520 220208818 /nfs/dbraw/zinc/20/88/18/220208818.db2.gz BWGCJHMLEDGPST-JJGIKRFZSA-N 1 0 356.489 4.925 40 30 FJEBRO C=CCOc1cccc(NC(=O)c2ccc(C[NH+]3CCC(C)CC3)cc2)c1 ZINC000030940779 206754507 /nfs/dbraw/zinc/75/45/07/206754507.db2.gz WOYBAHBPAHADPW-UHFFFAOYSA-N 1 0 364.489 4.736 40 30 FJEBRO Fc1cccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1 ZINC000012377184 207367414 /nfs/dbraw/zinc/36/74/14/207367414.db2.gz KVCXQWRUVRNOHS-ONUIUJJFSA-N 1 0 371.459 4.547 40 30 FJEBRO C=CCOc1cccc(NC(=O)c2ccc(C[NH+]3CCCCCC3)cc2)c1 ZINC000030940776 220629618 /nfs/dbraw/zinc/62/96/18/220629618.db2.gz YWTJAWCYFUIDMS-UHFFFAOYSA-N 1 0 364.489 4.880 40 30 FJEBRO CCCCCCCCCCCCCCCC1=NCC[N+]1(CCO)CCO ZINC000104347297 222355855 /nfs/dbraw/zinc/35/58/55/222355855.db2.gz VRAWJQPYXHZBSK-UHFFFAOYSA-N 1 0 369.614 4.681 40 30 FJEBRO C[N+](C)(CCOC(c1ccccc1)c1ccccc1)CC(=O)c1ccccc1 ZINC000001664720 263144352 /nfs/dbraw/zinc/14/43/52/263144352.db2.gz PLSKDYUMBLLIDH-UHFFFAOYSA-N 1 0 374.504 4.752 40 30 FJEBRO C=CCOc1ccc(NC(=O)c2ccc(C[N@H+]3CCC[C@H](C)C3)cc2)cc1 ZINC000020482659 519039656 /nfs/dbraw/zinc/03/96/56/519039656.db2.gz WXGDGCULXCPQMG-SFHVURJKSA-N 1 0 364.489 4.736 40 30 FJEBRO C=CC[N+]1(C[C@@H](O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)CCCC1 ZINC000226069013 570610324 /nfs/dbraw/zinc/61/03/24/570610324.db2.gz BRGLUDHOCGVCRB-OAQYLSRUSA-N 1 0 374.589 4.937 40 30 FJEBRO CC(C)(C[NH+]1CCCCC1)C(=O)/C=C\c1ccc(Br)cc1 ZINC000017219128 570871205 /nfs/dbraw/zinc/87/12/05/570871205.db2.gz KAJSZEIUZJTJRV-FLIBITNWSA-N 1 0 350.300 4.544 40 30 FJEBRO C[C@H]1[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C[C@]1(O)C#Cc1ccccc1 ZINC000003771898 571101937 /nfs/dbraw/zinc/10/19/37/571101937.db2.gz JWLZILSXRBYLTR-PCWWUVHHSA-N 1 0 367.492 4.881 40 30 FJEBRO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@@H](C[NH2+][C@@H](C)CCc4ccco4)[C@@H]3C[C@H]12 ZINC000001323489 571124016 /nfs/dbraw/zinc/12/40/16/571124016.db2.gz YKAOGMQSLHIEKX-NBLFJFHISA-N 1 0 371.521 4.505 40 30 FJEBRO Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C=C[C@@H]([NH2+]Cc2cccc(C#N)c2)C1 ZINC000008636111 219865252 /nfs/dbraw/zinc/86/52/52/219865252.db2.gz QBYGAUOJZWCNKM-FGZHOGPDSA-N 1 0 368.484 4.563 40 30 biogenic,in-vitro FJEBRO C[N+]1(C)C/C(=C/C=C/c2ccccc2)C(=O)/C(=C\C=C/c2ccccc2)C1 ZINC000017197527 220208753 /nfs/dbraw/zinc/20/87/53/220208753.db2.gz BWGCJHMLEDGPST-LJWYBYHFSA-N 1 0 356.489 4.925 40 30 FJEBRO Cc1cc(NN=Cc2cccc3ccccc23)c2cc3c(cc2[nH+]1)OCO3 ZINC000031769279 208016578 /nfs/dbraw/zinc/01/65/78/208016578.db2.gz JHOUTUHUTPZCOR-FMCGGJTJSA-N 1 0 355.397 4.871 40 30 FJEBRO CCCCCCCCCCCCCC(=O)OCCOCC[N+](C)(C)C ZINC000100925337 222258475 /nfs/dbraw/zinc/25/84/75/222258475.db2.gz RRKSAHYQPVURJI-UHFFFAOYSA-N 1 0 358.587 4.954 40 30 FJEBRO N#Cc1ccccc1CO/[NH+]=C/c1ccc(N2CCCC2)c2ccccc12 ZINC000408595760 570575939 /nfs/dbraw/zinc/57/59/39/570575939.db2.gz NPCZVKZXJCCBMO-PCLIKHOPSA-N 1 0 355.441 4.862 40 30 FJEBRO C[C@H]1[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C[C@@]1(O)C#Cc1ccccc1 ZINC000101170110 570764074 /nfs/dbraw/zinc/76/40/74/570764074.db2.gz JWLZILSXRBYLTR-CGIBELHQSA-N 1 0 367.492 4.881 40 30 FJEBRO C[C@H]1[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C[C@@]1(O)C#Cc1ccccc1 ZINC000101170108 570764246 /nfs/dbraw/zinc/76/42/46/570764246.db2.gz JWLZILSXRBYLTR-JTMVAAEOSA-N 1 0 367.492 4.881 40 30 FJEBRO CC(=O)Nc1ccc(C=NNc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000013284055 570775827 /nfs/dbraw/zinc/77/58/27/570775827.db2.gz IMSHSOHELHNVOJ-OEAKJJBVSA-N 1 0 354.413 4.792 40 30 FJEBRO COc1ccc(N/C(=[NH+]/c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 ZINC000007275338 571071936 /nfs/dbraw/zinc/07/19/36/571071936.db2.gz TYMONRAJJFBRNN-UHFFFAOYSA-N 1 0 362.429 4.903 40 30 FJEBRO C=CCOc1cccc(NC(=O)c2ccc(C[N@H+]3CCC[C@H](C)C3)cc2)c1 ZINC000030940785 571151127 /nfs/dbraw/zinc/15/11/27/571151127.db2.gz HCYAIZFMWWWYBI-SFHVURJKSA-N 1 0 364.489 4.736 40 30 FJEBRO CCCCCCCCOc1ccc(CC=C(C)N=NC(=[NH2+])NC)cc1OC ZINC000104265820 209259623 /nfs/dbraw/zinc/25/96/23/209259623.db2.gz LETGDTPRMOTUQV-IQKMHMRTSA-N 1 0 374.529 4.567 40 30 FJEBRO CCCCC[C@@H](C[NH+](C)C)C(=O)/C=C/c1ccc(Br)cc1 ZINC000001574750 520291338 /nfs/dbraw/zinc/29/13/38/520291338.db2.gz RIWMHWKZNAZBPC-ISBHARSQSA-N 1 0 352.316 4.790 40 30 FJEBRO O=C(C[NH2+]Cc1ccccc1)Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000035312171 527587922 /nfs/dbraw/zinc/58/79/22/527587922.db2.gz DCRSHJAKFGBBSD-UHFFFAOYSA-N 1 0 357.866 4.841 40 30 FJEBRO C=CCOc1ccc(NC(=O)c2ccc(C[NH+]3CCCCCC3)cc2)cc1 ZINC000030940603 263391017 /nfs/dbraw/zinc/39/10/17/263391017.db2.gz CEZFISYLTGFJRA-UHFFFAOYSA-N 1 0 364.489 4.880 40 30 FJEBRO C=CCOc1cccc(NC(=O)c2ccc(C[N@H+]3CCC[C@@H](C)C3)cc2)c1 ZINC000030940782 263391085 /nfs/dbraw/zinc/39/10/85/263391085.db2.gz HCYAIZFMWWWYBI-GOSISDBHSA-N 1 0 364.489 4.736 40 30 FJEBRO C=CC[N+]1(C[C@H](O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)CCCC1 ZINC000226069022 519121644 /nfs/dbraw/zinc/12/16/44/519121644.db2.gz BRGLUDHOCGVCRB-NRFANRHFSA-N 1 0 374.589 4.937 40 30 FJEBRO CCCCC[C@H](C[NH+](C)C)C(=O)/C=C\c1ccc(Br)cc1 ZINC000017126417 520311910 /nfs/dbraw/zinc/31/19/10/520311910.db2.gz RIWMHWKZNAZBPC-IVOILVROSA-N 1 0 352.316 4.790 40 30 FJEBRO Cc1ccccc1/C=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000013941022 570798138 /nfs/dbraw/zinc/79/81/38/570798138.db2.gz ODVWGMMOKQFGKL-ITYLOYPMSA-N 1 0 367.496 4.717 40 30 FJEBRO O=C(C[n+]1ccc(Cc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 ZINC000002684342 219456859 /nfs/dbraw/zinc/45/68/59/219456859.db2.gz LIBSNERNKLYACN-UHFFFAOYSA-N 1 0 357.260 4.755 40 30 FJEBRO C=CCOc1ccc(NC(=O)c2ccc(C[N@H+]3CCC[C@@H](C)C3)cc2)cc1 ZINC000020482657 519039117 /nfs/dbraw/zinc/03/91/17/519039117.db2.gz WXGDGCULXCPQMG-GOSISDBHSA-N 1 0 364.489 4.736 40 30 FJEBRO CCCCC[C@@H](C[NH+](C)C)C(=O)/C=C\c1ccc(Br)cc1 ZINC000017126414 520291413 /nfs/dbraw/zinc/29/14/13/520291413.db2.gz RIWMHWKZNAZBPC-DDKJEQMHSA-N 1 0 352.316 4.790 40 30 FJEBRO C[C@@H]1[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C[C@@]1(O)C#Cc1ccccc1 ZINC000101170109 570764220 /nfs/dbraw/zinc/76/42/20/570764220.db2.gz JWLZILSXRBYLTR-CHQQOIJLSA-N 1 0 367.492 4.881 40 30 FJEBRO COc1ccc(C(=O)[C@@H](C)[n+]2ccc(Cc3ccc(Cl)cc3)cc2)cc1 ZINC000002684355 570883278 /nfs/dbraw/zinc/88/32/78/570883278.db2.gz YEKIBMGSWXKKCT-MRXNPFEDSA-N 1 0 366.868 4.671 40 30 FJEBRO CCOC(=O)c1ccc(NC(CC[NH2+]C2CCCCC2)=NC(C)(C)C)cc1 ZINC000001572277 570501720 /nfs/dbraw/zinc/50/17/20/570501720.db2.gz MZMDROTZYOHRIW-UHFFFAOYSA-N 1 0 373.541 4.785 40 30 FJEBRO C=C/C=C(C)\C(C)=C(C)\[NH+]=C\c1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O ZINC000005530760 570629789 /nfs/dbraw/zinc/62/97/89/570629789.db2.gz OWDBNOCRVRTIJE-KWFNMVCVSA-N 1 0 370.456 4.806 40 30 FJEBRO C[N+]1(C)C/C(=C\C=C\c2ccccc2)C(=O)/C(=C\C=C/c2ccccc2)C1 ZINC000017197523 570870243 /nfs/dbraw/zinc/87/02/43/570870243.db2.gz BWGCJHMLEDGPST-DHDSGLKPSA-N 1 0 356.489 4.925 40 30 FJEBRO Fc1ccc(/C=N\N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000033350161 571084873 /nfs/dbraw/zinc/08/48/73/571084873.db2.gz PHGXAPZNARQDQD-XHPQRKPJSA-N 1 0 373.475 4.567 40 30 FJEBRO Cc1ccc(C(=O)C(C(=S)Nc2cccc(C)c2)[n+]2ccccc2)cc1 ZINC000017025238 220200570 /nfs/dbraw/zinc/20/05/70/220200570.db2.gz DHDLPEZVYFPOML-UHFFFAOYSA-O 1 0 361.490 4.642 40 30 FJEBRO Cc1ccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000012465954 207380660 /nfs/dbraw/zinc/38/06/60/207380660.db2.gz RFYNERGQWHJBKU-ITYLOYPMSA-N 1 0 367.496 4.717 40 30 FJEBRO Cc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H]([NH2+]Cc2ccc(C(C)C)cc2)C1 ZINC000008623904 526276750 /nfs/dbraw/zinc/27/67/50/526276750.db2.gz KYTLKRCQCDNSKT-FGZHOGPDSA-N 1 0 362.521 4.739 40 30 biogenic,in-vitro FJEBRO C=CCOc1ccc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)cc1OC ZINC000008534857 570795429 /nfs/dbraw/zinc/79/54/29/570795429.db2.gz FEMZHLWIEYRZRK-DISFUBAWSA-N 1 0 355.522 4.955 40 30 FJEBRO CC1(C)Oc2ccccc2[C@H]2O[C@](C)(C#CC[NH+]3CCCCCC3)CC[C@@H]21 ZINC000004027788 570811806 /nfs/dbraw/zinc/81/18/06/570811806.db2.gz UWQHCHABBAIPPF-BGWNEDDSSA-N 1 0 367.533 4.963 40 30 FJEBRO