smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCCCC[N+](C)(C)CCOCCOC(C)=O ZINC000100925739 219112056 /nfs/dbraw/zinc/11/20/56/219112056.db2.gz IGBQWAUWSRQKLG-UHFFFAOYSA-N 1 0 344.560 4.563 40 30 EJEBRO CCCCCCCC[C@H]1O[C@@H]1CCCCCCCC1=[NH+]CCN1O ZINC000104370696 219380647 /nfs/dbraw/zinc/38/06/47/219380647.db2.gz LYAOJMQMJXWQCP-RTBURBONSA-N 1 0 338.536 4.747 40 30 EJEBRO CN(/N=C/C(=[NH+]/N(C)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000005509945 523769015 /nfs/dbraw/zinc/76/90/15/523769015.db2.gz GXIJACDUNNCGBY-RNTBDFEGSA-N 1 0 342.446 4.649 40 30 EJEBRO C[C@@H](C[NH+](C)C)C(=CCc1ccc(F)cc1)N=Nc1ccccc1 ZINC000008652726 563634269 /nfs/dbraw/zinc/63/42/69/563634269.db2.gz GRWKFHIELHESTI-YOLCWJIBSA-N 1 0 325.431 4.505 40 30 EJEBRO C(=NNc1c2ccccc2[nH+]c2ccccc21)c1ccc2c(c1)OCO2 ZINC000031672196 563912946 /nfs/dbraw/zinc/91/29/46/563912946.db2.gz METGKBQCCAPKBM-UUYOSTAYSA-N 1 0 341.370 4.563 40 30 EJEBRO Cc1cc(C)[n+]2c(c1C#N)S[C@H](c1ccccc1)[C@H]2c1ccccc1 ZINC000004727983 210261636 /nfs/dbraw/zinc/26/16/36/210261636.db2.gz CJFNLHIODIEEFO-NHCUHLMSSA-N 1 0 343.475 4.899 40 30 EJEBRO C=CCC1(O)[C@H](C)[C@H](c2ccccc2)[N@@H+](C)[C@H](c2ccccc2)[C@@H]1C ZINC000004176891 210140408 /nfs/dbraw/zinc/14/04/08/210140408.db2.gz LLVHGGXMXPNCGC-USSLWURLSA-N 1 0 335.491 4.994 40 30 EJEBRO CCC([C@@H]1[C@@H](c2ccccc2)CC(=O)[C@H](C)[C@H]1c1ccccc1)=[N+](C)C ZINC000068603790 215320690 /nfs/dbraw/zinc/32/06/90/215320690.db2.gz OGYBCPZAZLAWFZ-UHVVYFEBSA-N 1 0 348.510 4.902 40 30 EJEBRO CC[NH+](CC)CC(C)(C)C(=O)/C=C\c1ccc(Cl)c(Cl)c1 ZINC000031792899 202210019 /nfs/dbraw/zinc/21/00/19/202210019.db2.gz VRPSWPVOYPUSFV-NTMALXAHSA-N 1 0 328.283 4.944 40 30 EJEBRO C=CC[NH2+]Cc1ccc(-c2ccc(Cl)cc2Br)o1 ZINC000020158494 212107254 /nfs/dbraw/zinc/10/72/54/212107254.db2.gz QBCCUWLVEOWGFW-UHFFFAOYSA-N 1 0 326.621 4.638 40 30 EJEBRO CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC1=[NH+]CCN1O ZINC000104370693 204105801 /nfs/dbraw/zinc/10/58/01/204105801.db2.gz LYAOJMQMJXWQCP-OALUTQOASA-N 1 0 338.536 4.747 40 30 EJEBRO C[NH+](C)CCC(=NNc1ccc(Cl)cc1Cl)c1ccccc1 ZINC000016953416 524047258 /nfs/dbraw/zinc/04/72/58/524047258.db2.gz JUHKWJCSFMIMJW-SILNSSARSA-N 1 0 336.266 4.761 40 30 EJEBRO C[NH+](C)CCC(=CCc1ccccc1)N=Nc1ccc(Cl)cc1 ZINC000017196980 563840288 /nfs/dbraw/zinc/84/02/88/563840288.db2.gz NOAIKPVHFBLNNL-GZEUCYSHSA-N 1 0 327.859 4.773 40 30 EJEBRO CCCCCCCCCCCC[N+](C)(C)Cc1cc(=O)c(O)co1 ZINC000104154956 563983516 /nfs/dbraw/zinc/98/35/16/563983516.db2.gz UNNWLCJSWVQXTA-UHFFFAOYSA-O 1 0 338.512 4.843 40 30 EJEBRO COc1ccc(N/C(=[NH+]\c2ccc(OC)cc2)c2ccccc2)cc1 ZINC000005586460 564066160 /nfs/dbraw/zinc/06/61/60/564066160.db2.gz DJVHHMMPKWIKGZ-UHFFFAOYSA-N 1 0 332.403 4.894 40 30 EJEBRO CCN(CC)P(Oc1ccccc1)(N(CC)CC)=[N+](CC)CC ZINC000005004436 210359549 /nfs/dbraw/zinc/35/95/49/210359549.db2.gz BCAREFXZZOGJOJ-UHFFFAOYSA-N 1 0 340.472 4.768 40 30 EJEBRO C=CCOc1c(Cl)cc(C[NH2+]Cc2ccc(C)cc2)cc1OC ZINC000007538258 258023640 /nfs/dbraw/zinc/02/36/40/258023640.db2.gz UPUHBTDCBFEVQW-UHFFFAOYSA-N 1 0 331.843 4.512 40 30 EJEBRO C=CC[NH2+]Cc1cc(Cl)c(OCc2ccccc2)c(OCC)c1 ZINC000008254062 518953199 /nfs/dbraw/zinc/95/31/99/518953199.db2.gz HLDMVNJWVTWDPE-UHFFFAOYSA-N 1 0 331.843 4.593 40 30 EJEBRO C[NH+](C)CCC(=NNc1ccc(Cl)cc1Cl)c1ccccc1 ZINC000005888797 524047100 /nfs/dbraw/zinc/04/71/00/524047100.db2.gz JUHKWJCSFMIMJW-CAPFRKAQSA-N 1 0 336.266 4.761 40 30 EJEBRO C(=NNc1c2ccccc2[nH+]c2ccccc21)c1ccc2c(c1)OCO2 ZINC000013284009 563693874 /nfs/dbraw/zinc/69/38/74/563693874.db2.gz METGKBQCCAPKBM-WSDLNYQXSA-N 1 0 341.370 4.563 40 30 EJEBRO CCCCCCCCCCCCCCCC[NH+](CCO)CCO ZINC000100309784 219096684 /nfs/dbraw/zinc/09/66/84/219096684.db2.gz MJWIPTSHMLSLFE-UHFFFAOYSA-N 1 0 329.569 4.754 40 30 EJEBRO CCCCCCC[NH+]1CCC(C(=O)CC)(c2cccc(O)c2)CC1 ZINC000036107763 213069104 /nfs/dbraw/zinc/06/91/04/213069104.db2.gz QYYOWXGHJFPMIM-UHFFFAOYSA-N 1 0 331.500 4.675 40 30 EJEBRO C=CCn1ncc(C[N@@H+]2C[C@@H](c3ccccc3)C3(CCCC3)C2)c1C ZINC000012228150 211324972 /nfs/dbraw/zinc/32/49/72/211324972.db2.gz WUTRAXCCTJLVGB-NRFANRHFSA-N 1 0 335.495 4.537 40 30 EJEBRO C=CCOc1c(Cl)cc(C[NH2+][C@H](C)c2ccccc2)cc1OC ZINC000008535301 258018114 /nfs/dbraw/zinc/01/81/14/258018114.db2.gz KGEMUQVILNWWHV-CQSZACIVSA-N 1 0 331.843 4.764 40 30 EJEBRO C=CC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(OCC)c1 ZINC000008254519 518952258 /nfs/dbraw/zinc/95/22/58/518952258.db2.gz JJQREZWNVCHKJM-UHFFFAOYSA-N 1 0 331.843 4.593 40 30 EJEBRO C[C@@H](C[NH+](C)C)C(=CCc1ccc(F)cc1)N=Nc1ccccc1 ZINC000017175551 563839587 /nfs/dbraw/zinc/83/95/87/563839587.db2.gz GRWKFHIELHESTI-MCVREYSHSA-N 1 0 325.431 4.505 40 30 EJEBRO CC1=CC(=O)[C@]2(C)C(c3ccccc3)=C(Cc3ccccc3)[N@H+](C)[C@@H]2C1 ZINC000090373734 563974884 /nfs/dbraw/zinc/97/48/84/563974884.db2.gz AYHWOFRGVYNNHK-ZJSXRUAMSA-N 1 0 343.470 4.880 40 30 EJEBRO CCCCCCCCCCCCCCCCNC1=NOC[C@@H]1[NH3+] ZINC000104358990 563983572 /nfs/dbraw/zinc/98/35/72/563983572.db2.gz GWRFQNCKRGJRGO-SFHVURJKSA-N 1 0 325.541 4.728 40 30 EJEBRO C=CCOc1ccc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1OCC ZINC000008254449 564072375 /nfs/dbraw/zinc/07/23/75/564072375.db2.gz PGSDBODLBKKHHL-UHFFFAOYSA-N 1 0 341.495 4.709 40 30 EJEBRO C=CCOc1ccc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc1OCC ZINC000008254452 564072376 /nfs/dbraw/zinc/07/23/76/564072376.db2.gz XHKXHNIXPMJFIP-UHFFFAOYSA-N 1 0 341.495 4.564 40 30 EJEBRO C=CCC1(O)[C@H](C)[C@@H](c2ccccc2)[N@@H+](C)[C@H](c2ccccc2)[C@@H]1C ZINC000004176906 210140447 /nfs/dbraw/zinc/14/04/47/210140447.db2.gz LLVHGGXMXPNCGC-ZJJAWJATSA-N 1 0 335.491 4.994 40 30 EJEBRO C[NH+](C)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118933694 204616191 /nfs/dbraw/zinc/61/61/91/204616191.db2.gz FOHROIQXEIGZAS-GUCLMQHLSA-N 1 0 329.528 4.839 40 30 EJEBRO CCN1c2ccccc2C[C@@](C#N)(CC[NH+](CC)CC)c2ccccc21 ZINC000001565842 563392509 /nfs/dbraw/zinc/39/25/09/563392509.db2.gz WLPBPDGAOMFFBF-HSZRJFAPSA-N 1 0 347.506 4.894 40 30 EJEBRO CCN1c2ccccc2C[C@](C#N)(CC[NH+](CC)CC)c2ccccc21 ZINC000005389806 563530762 /nfs/dbraw/zinc/53/07/62/563530762.db2.gz WLPBPDGAOMFFBF-QHCPKHFHSA-N 1 0 347.506 4.894 40 30 EJEBRO CCCCCCCCCCCCCCC/C=C/[C@H](O)[C@@H]([NH3+])CO ZINC000064858891 564177748 /nfs/dbraw/zinc/17/77/48/564177748.db2.gz HTJSZHKGNMXZJN-KEENPFPQSA-N 1 0 327.553 4.704 40 30 in-vitro EJEBRO CCCCCCC[C@@](O)(CC[NH+]1CCCCC1)c1ccc(O)cc1 ZINC000098048922 219073731 /nfs/dbraw/zinc/07/37/31/219073731.db2.gz JXTZUCWFMHMHGD-OAQYLSRUSA-N 1 0 333.516 4.816 40 30 EJEBRO CCCCCCCC[NH2+]CCOC(=O)c1ccc(N(CC)CC)cc1 ZINC000104101830 219347225 /nfs/dbraw/zinc/34/72/25/219347225.db2.gz OPTBKUADNFFCSO-UHFFFAOYSA-N 1 0 348.531 4.640 40 30 EJEBRO C=CC[C@@](O)(c1ccccc1)[C@@H](C[NH+]1CCCCC1)c1ccccc1 ZINC000027242204 212551637 /nfs/dbraw/zinc/55/16/37/212551637.db2.gz OJCUFKWOJKXXPD-XZOQPEGZSA-N 1 0 335.491 4.720 40 30 EJEBRO C[NH+](C)CCC(=NNc1ccc(Cl)c(Cl)c1)c1ccccc1 ZINC000016953413 524047012 /nfs/dbraw/zinc/04/70/12/524047012.db2.gz IKAXHSHZARTANE-FXBPSFAMSA-N 1 0 336.266 4.761 40 30 EJEBRO CCCCCCCCCCCCCCC[C@@H](O)C[N+](C)(C)CCO ZINC000014163551 563745904 /nfs/dbraw/zinc/74/59/04/563745904.db2.gz GLZVNTUEYCEXGP-OAQYLSRUSA-N 1 0 344.604 4.897 40 30 EJEBRO CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)[N+](C)(C)C ZINC000014285467 563757228 /nfs/dbraw/zinc/75/72/28/563757228.db2.gz XOKJULOVXVISRP-BWMVHVDHSA-N 1 0 342.588 4.672 40 30 in-vitro EJEBRO O=[N+]([O-])c1ccc(C=NNc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000031282734 563912277 /nfs/dbraw/zinc/91/22/77/563912277.db2.gz BGMYBAXIYCMLPJ-BKUYFWCQSA-N 1 0 342.358 4.742 40 30 EJEBRO CCCCCCC[NH2+]Cc1ccc(-c2ccc(C(=O)OC)cc2)o1 ZINC000105345075 564014154 /nfs/dbraw/zinc/01/41/54/564014154.db2.gz OADQBIWTNOSBRF-UHFFFAOYSA-N 1 0 329.440 4.793 40 30 EJEBRO C=CCOc1ccc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000008497341 564016276 /nfs/dbraw/zinc/01/62/76/564016276.db2.gz APBFSIVRPBCDNT-VXRQLKRISA-N 1 0 325.496 4.946 40 30 EJEBRO CCCCCCCCCC[C@@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000104063963 219343872 /nfs/dbraw/zinc/34/38/72/219343872.db2.gz ABQCBBABOZFXTG-JOCHJYFZSA-N 1 0 346.559 4.700 40 30 EJEBRO CN(C)c1ccc(/C=[NH+]/N(Cc2ccccc2)c2ccccc2)cc1 ZINC000004366746 522130051 /nfs/dbraw/zinc/13/00/51/522130051.db2.gz HVKUFCBOLBFQJG-HAVVHWLPSA-N 1 0 329.447 4.793 40 30 EJEBRO C[NH+](C)CCC(=CCc1ccccc1)N=Nc1ccc(Cl)cc1 ZINC000031830004 524050344 /nfs/dbraw/zinc/05/03/44/524050344.db2.gz NOAIKPVHFBLNNL-ZVYQJQOSSA-N 1 0 327.859 4.773 40 30 EJEBRO COc1ccc(NC(=[NH+]c2ccc(C)cc2)c2ccc(O)cc2)cc1 ZINC000006275954 563563682 /nfs/dbraw/zinc/56/36/82/563563682.db2.gz YJAOZKBRSBBNFO-UHFFFAOYSA-N 1 0 332.403 4.900 40 30 EJEBRO Cc1ccc(/[NH+]=C(/NN(C)C)C(c2ccccc2)c2ccccc2)cc1 ZINC000017284104 563841986 /nfs/dbraw/zinc/84/19/86/563841986.db2.gz NUNYPKZPTMJQCD-UHFFFAOYSA-N 1 0 343.474 4.923 40 30 EJEBRO C=CCC1(O)[C@@H](C)[C@H](c2ccccc2)[N@H+](C)[C@H](c2ccccc2)[C@@H]1C ZINC000004176896 210139577 /nfs/dbraw/zinc/13/95/77/210139577.db2.gz LLVHGGXMXPNCGC-CZQWAENCSA-N 1 0 335.491 4.994 40 30 EJEBRO CCCCCCC[NH2+]Cc1cc(Br)ccc1OCC ZINC000102566605 204042402 /nfs/dbraw/zinc/04/24/02/204042402.db2.gz SIRAFHVDLDLHHQ-UHFFFAOYSA-N 1 0 328.294 4.908 40 30 EJEBRO CN(C)c1ccc(/C=[NH+]\N(Cc2ccccc2)c2ccccc2)cc1 ZINC000015924497 522136296 /nfs/dbraw/zinc/13/62/96/522136296.db2.gz HVKUFCBOLBFQJG-QJOMJCCJSA-N 1 0 329.447 4.793 40 30 EJEBRO COc1ccc(CC[NH+]=C(c2ccccc2)c2ccccc2)cc1OC ZINC000001557568 523953206 /nfs/dbraw/zinc/95/32/06/523953206.db2.gz BOSDEYKUXPKEOB-UHFFFAOYSA-N 1 0 345.442 4.784 40 30 EJEBRO CC1=CC(=O)[C@]2(C)C(c3ccccc3)=C(Cc3ccccc3)[N@H+](C)[C@H]2C1 ZINC000090373736 563974877 /nfs/dbraw/zinc/97/48/77/563974877.db2.gz AYHWOFRGVYNNHK-XUZZJYLKSA-N 1 0 343.470 4.880 40 30 EJEBRO COc1ccc([NH+]=C(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000005586462 564066165 /nfs/dbraw/zinc/06/61/65/564066165.db2.gz DIUJZGDRVNAYGR-UHFFFAOYSA-N 1 0 347.374 4.794 40 30 EJEBRO CCCCCCCC[N@@H+](Cc1ccccc1)C[C@H](O)c1ccncc1 ZINC000104357822 219379370 /nfs/dbraw/zinc/37/93/70/219379370.db2.gz DYNBTZGVDSTGKV-QFIPXVFZSA-N 1 0 340.511 4.978 40 30 EJEBRO C[NH+](C)CCC(=NNc1ccc(Cl)c(Cl)c1)c1ccccc1 ZINC000005888793 524047286 /nfs/dbraw/zinc/04/72/86/524047286.db2.gz IKAXHSHZARTANE-HEHNFIMWSA-N 1 0 336.266 4.761 40 30 EJEBRO C[NH+](C)CCC(=CCc1ccccc1)N=Nc1ccc(Cl)cc1 ZINC000005722236 524050473 /nfs/dbraw/zinc/05/04/73/524050473.db2.gz NOAIKPVHFBLNNL-HAQDLIPBSA-N 1 0 327.859 4.773 40 30 EJEBRO Cc1ccc(C(=O)/C=C/C2=C([NH+]3CCCC3)Cc3ccccc32)cc1 ZINC000055112185 563933793 /nfs/dbraw/zinc/93/37/93/563933793.db2.gz ITTUACMFMNCPAS-OUKQBFOZSA-N 1 0 329.443 4.797 40 30 EJEBRO CC1=CC(=O)[C@@]2(C)C(c3ccccc3)=C(Cc3ccccc3)[N@H+](C)[C@H]2C1 ZINC000090373735 563974879 /nfs/dbraw/zinc/97/48/79/563974879.db2.gz AYHWOFRGVYNNHK-URXFXBBRSA-N 1 0 343.470 4.880 40 30 EJEBRO C[NH+](C)[C@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118933693 563992524 /nfs/dbraw/zinc/99/25/24/563992524.db2.gz FOHROIQXEIGZAS-VEYVBMQYSA-N 1 0 329.528 4.839 40 30 EJEBRO CCCCCCCCCCCCCCC[C@H](O)C[N+](C)(C)CCO ZINC000014163555 211696629 /nfs/dbraw/zinc/69/66/29/211696629.db2.gz GLZVNTUEYCEXGP-NRFANRHFSA-N 1 0 344.604 4.897 40 30 EJEBRO C[NH+](C)CCC(N=Nc1c(Cl)cccc1Cl)c1ccccc1 ZINC000005888801 210554261 /nfs/dbraw/zinc/55/42/61/210554261.db2.gz OMZOAFBKUNFOMF-CAPFRKAQSA-N 1 0 336.266 4.761 40 30 EJEBRO C=CC[NH2+]Cc1cc(Cl)c(OCc2ccc(F)cc2)c(OCC)c1 ZINC000008253991 518951933 /nfs/dbraw/zinc/95/19/33/518951933.db2.gz RMURAIKDTPCMCG-UHFFFAOYSA-N 1 0 349.833 4.732 40 30 EJEBRO CCCCCCCC[C@H]1O[C@H]1CCCCCCCC1=[NH+]CCN1O ZINC000104370690 219380718 /nfs/dbraw/zinc/38/07/18/219380718.db2.gz LYAOJMQMJXWQCP-MOPGFXCFSA-N 1 0 338.536 4.747 40 30 EJEBRO Cc1cc(C)[n+]2c(c1C#N)S[C@@H](c1ccccc1)[C@@H]2c1ccccc1 ZINC000004727982 201614099 /nfs/dbraw/zinc/61/40/99/201614099.db2.gz CJFNLHIODIEEFO-SFTDATJTSA-N 1 0 343.475 4.899 40 30 EJEBRO CCCCCCCCCC[C@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000104063960 204094620 /nfs/dbraw/zinc/09/46/20/204094620.db2.gz ABQCBBABOZFXTG-QFIPXVFZSA-N 1 0 346.559 4.700 40 30 EJEBRO C[NH+](C)CCC(=CCc1ccccc1)N=Nc1ccc(Cl)cc1 ZINC000008653106 257911794 /nfs/dbraw/zinc/91/17/94/257911794.db2.gz NOAIKPVHFBLNNL-DMXIMQHBSA-N 1 0 327.859 4.773 40 30 EJEBRO CSC(NCc1ccccc1)=[NH+]CC12CC3CC(CC(C3)C1)C2 ZINC000036611506 525285910 /nfs/dbraw/zinc/28/59/10/525285910.db2.gz XMQAOZVHPQTLNP-UHFFFAOYSA-N 1 0 328.525 4.712 40 30 EJEBRO Cc1cc(C)[n+]2c(c1C#N)S[C@H](c1ccccc1)[C@@H]2c1ccccc1 ZINC000004727981 210261134 /nfs/dbraw/zinc/26/11/34/210261134.db2.gz CJFNLHIODIEEFO-LEWJYISDSA-N 1 0 343.475 4.899 40 30 EJEBRO CCCCCCC[NH2+]Cc1cc(Br)c(OC)c(OC)c1 ZINC000102566569 219210621 /nfs/dbraw/zinc/21/06/21/219210621.db2.gz MZYWOALPTVGPNP-UHFFFAOYSA-N 1 0 344.293 4.526 40 30 EJEBRO C=CCn1ncc(C[N@@H+]2C[C@H](c3ccccc3)C3(CCCC3)C2)c1C ZINC000012228154 211325131 /nfs/dbraw/zinc/32/51/31/211325131.db2.gz WUTRAXCCTJLVGB-OAQYLSRUSA-N 1 0 335.495 4.537 40 30 EJEBRO CCN(CC)[P+](Cc1ccccc1)(N(CC)CC)N(CC)CC ZINC000005002945 210357566 /nfs/dbraw/zinc/35/75/66/210357566.db2.gz DTJOOFLVRFWQIJ-UHFFFAOYSA-N 1 0 338.500 4.975 40 30 EJEBRO CC1=CC(=O)[C@@]2(C)C(c3ccccc3)=C(Cc3ccccc3)[N@H+](C)[C@@H]2C1 ZINC000090373733 563974875 /nfs/dbraw/zinc/97/48/75/563974875.db2.gz AYHWOFRGVYNNHK-QPPBQGQZSA-N 1 0 343.470 4.880 40 30 EJEBRO CCCCCCC[C@](O)(CC[NH+]1CCCCC1)c1ccc(O)cc1 ZINC000098048923 219073256 /nfs/dbraw/zinc/07/32/56/219073256.db2.gz JXTZUCWFMHMHGD-NRFANRHFSA-N 1 0 333.516 4.816 40 30 EJEBRO C=CC[C@@](O)(c1ccccc1)[C@H](C[NH+]1CCCCC1)c1ccccc1 ZINC000027242217 212551136 /nfs/dbraw/zinc/55/11/36/212551136.db2.gz OJCUFKWOJKXXPD-DHIUTWEWSA-N 1 0 335.491 4.720 40 30 EJEBRO C=CCOc1c(Cl)cc(C[NH2+]CCCCCCC)cc1OC ZINC000102568114 204042143 /nfs/dbraw/zinc/04/21/43/204042143.db2.gz IJXFRZMGCLLCOL-UHFFFAOYSA-N 1 0 325.880 4.973 40 30 EJEBRO C=CC[NH2+]Cc1ccc(OCc2ccccc2Cl)c(OCC)c1 ZINC000008254681 518952646 /nfs/dbraw/zinc/95/26/46/518952646.db2.gz NMBFDNPOCFJABY-UHFFFAOYSA-N 1 0 331.843 4.593 40 30 EJEBRO C[C@@H](C[NH+](C)C)C(=CCc1ccc(F)cc1)N=Nc1ccccc1 ZINC000005765431 524571657 /nfs/dbraw/zinc/57/16/57/524571657.db2.gz GRWKFHIELHESTI-PRFSAPCLSA-N 1 0 325.431 4.505 40 30 EJEBRO CCCCCCCC[N@@H+](Cc1ccccc1)C[C@@H](O)c1ccncc1 ZINC000001671559 563401704 /nfs/dbraw/zinc/40/17/04/563401704.db2.gz DYNBTZGVDSTGKV-JOCHJYFZSA-N 1 0 340.511 4.978 40 30 EJEBRO CCCCCCCCCCCCC/C=C\[C@H](O)[C@@H](CO)[NH+](C)C ZINC000085482680 563973863 /nfs/dbraw/zinc/97/38/63/563973863.db2.gz YRXOQXUDKDCXME-LTUVJHAQSA-N 1 0 327.553 4.527 40 30 in-vivo EJEBRO CCCCCCCC[NH2+]Cc1cc(Br)ccc1OC ZINC000102562001 563983229 /nfs/dbraw/zinc/98/32/29/563983229.db2.gz KUIIVUBDMRWLTL-UHFFFAOYSA-N 1 0 328.294 4.908 40 30 EJEBRO O=C(/C=C/C1=C([NH+]2CCCCC2)Cc2ccccc21)c1ccccc1 ZINC000055135320 214278995 /nfs/dbraw/zinc/27/89/95/214278995.db2.gz JFHWRRJQZRMKEI-BUHFOSPRSA-N 1 0 329.443 4.879 40 30 EJEBRO CC[NH+](CC)CC(C)(C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1 ZINC000001607775 563396035 /nfs/dbraw/zinc/39/60/35/563396035.db2.gz VRPSWPVOYPUSFV-CSKARUKUSA-N 1 0 328.283 4.944 40 30 EJEBRO Cc1cc2ccccc2c[n+]1CC(=O)c1ccc(-c2ccccc2)cc1 ZINC000001668168 563401398 /nfs/dbraw/zinc/40/13/98/563401398.db2.gz WXQGXGYBHDFNNI-UHFFFAOYSA-N 1 0 338.430 4.986 40 30 EJEBRO CCCCCCCCCCCCCCCCNC1=NOC[C@H]1[NH3+] ZINC000104358994 563983609 /nfs/dbraw/zinc/98/36/09/563983609.db2.gz GWRFQNCKRGJRGO-GOSISDBHSA-N 1 0 325.541 4.728 40 30 EJEBRO Cc1cc(C)[n+]2c(c1C#N)S[C@@H](c1ccccc1)[C@H]2c1ccccc1 ZINC000004727984 210261825 /nfs/dbraw/zinc/26/18/25/210261825.db2.gz CJFNLHIODIEEFO-RTWAWAEBSA-N 1 0 343.475 4.899 40 30 EJEBRO C=CC[NH2+]Cc1ccc(-c2ccc(Br)cc2Cl)o1 ZINC000020875656 212181957 /nfs/dbraw/zinc/18/19/57/212181957.db2.gz LLQIDXWYLGUHPM-UHFFFAOYSA-N 1 0 326.621 4.638 40 30 EJEBRO CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC1=[NH+]CCN1O ZINC000104370700 219379962 /nfs/dbraw/zinc/37/99/62/219379962.db2.gz LYAOJMQMJXWQCP-RBUKOAKNSA-N 1 0 338.536 4.747 40 30 EJEBRO O=C(C[n+]1ccccc1)c1ccc2ccc3ccc(Cl)cc3c2c1 ZINC000001673179 209779315 /nfs/dbraw/zinc/77/93/15/209779315.db2.gz VGCUQSYBEFUIRT-UHFFFAOYSA-N 1 0 332.810 4.817 40 30 EJEBRO C=CCOc1c(Cl)cc(C[NH2+][C@@H](C)c2ccccc2)cc1OC ZINC000008534229 258017659 /nfs/dbraw/zinc/01/76/59/258017659.db2.gz KGEMUQVILNWWHV-AWEZNQCLSA-N 1 0 331.843 4.764 40 30 EJEBRO O=C(/C=C/c1ccccc1)CC[NH2+]CC1(c2ccccc2)CCCC1 ZINC000005946199 563555454 /nfs/dbraw/zinc/55/54/54/563555454.db2.gz BRMZNICOYGTYPP-BUHFOSPRSA-N 1 0 333.475 4.761 40 30 EJEBRO CN(C)c1ccc(C=[NH+][N-]c2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000016186378 563805535 /nfs/dbraw/zinc/80/55/35/563805535.db2.gz WQLMTASFRNDMRQ-HZHRSRAPSA-N 1 0 340.430 4.900 40 30 EJEBRO O=C(/C=C/[n+]1cccc(Cc2ccccc2)c1)c1ccc(Cl)cc1 ZINC000004276986 210159909 /nfs/dbraw/zinc/15/99/09/210159909.db2.gz DXTYKWOOSZTJDD-WYMLVPIESA-N 1 0 334.826 4.572 40 30 EJEBRO C=CCC1(O)[C@@H](C)[C@@H](c2ccccc2)[NH+](C)[C@H](c2ccccc2)[C@@H]1C ZINC000004176912 210139381 /nfs/dbraw/zinc/13/93/81/210139381.db2.gz LLVHGGXMXPNCGC-GPHNJDIKSA-N 1 0 335.491 4.994 40 30 EJEBRO CN(CCC#N)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1 ZINC000005138567 210397804 /nfs/dbraw/zinc/39/78/04/210397804.db2.gz JUTWSMKHSDVLSS-UHFFFAOYSA-N 1 0 344.482 4.756 40 30 EJEBRO C=CC[NH2+]Cc1cc(Cl)c(OCc2ccccc2F)c(OCC)c1 ZINC000008254155 518953440 /nfs/dbraw/zinc/95/34/40/518953440.db2.gz QBBVAEBGIXLZEQ-UHFFFAOYSA-N 1 0 349.833 4.732 40 30 EJEBRO O=[N+]([O-])c1ccc(C=NNc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000013284073 563693925 /nfs/dbraw/zinc/69/39/25/563693925.db2.gz BGMYBAXIYCMLPJ-FYJGNVAPSA-N 1 0 342.358 4.742 40 30 EJEBRO C[NH+](C)CCC(N=Nc1c(Cl)cccc1Cl)c1ccccc1 ZINC000016953418 563826870 /nfs/dbraw/zinc/82/68/70/563826870.db2.gz OMZOAFBKUNFOMF-SILNSSARSA-N 1 0 336.266 4.761 40 30 EJEBRO C[C@@H](C[NH+](C)C)C(=CCc1ccc(F)cc1)N=Nc1ccccc1 ZINC000017175552 563839519 /nfs/dbraw/zinc/83/95/19/563839519.db2.gz GRWKFHIELHESTI-SSBKYHMFSA-N 1 0 325.431 4.505 40 30 EJEBRO C=CCOc1ccc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000008534866 564016312 /nfs/dbraw/zinc/01/63/12/564016312.db2.gz APBFSIVRPBCDNT-HJMJHHSWSA-N 1 0 325.496 4.946 40 30 EJEBRO