smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOc1ccc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc1OCC ZINC000013722997 519034334 /nfs/dbraw/zinc/03/43/34/519034334.db2.gz MRGUPDHITHGENS-UHFFFAOYSA-N 1 0 380.315 5.289 10 30 GKEERO C=CCOc1ccc(CNCCC[NH+](CCCC)CCCC)cc1OCC ZINC000013733652 519034683 /nfs/dbraw/zinc/03/46/83/519034683.db2.gz KVWQXIUKGKAPPW-UHFFFAOYSA-N 1 0 376.585 5.032 10 30 GKEERO CCCCCCCCCCCCCCCc1ccc(OC[C@H](O)C[NH2+]C)cc1 ZINC000100890490 520005710 /nfs/dbraw/zinc/00/57/10/520005710.db2.gz IBFAPSLMPOPKKC-XMMPIXPASA-N 1 0 391.640 6.279 10 30 GKEERO CCCCCCCC[P+](CC)(CCCCCCCC)CCCCCCCC ZINC000110318370 520047967 /nfs/dbraw/zinc/04/79/67/520047967.db2.gz HRTLENMHZSETQO-UHFFFAOYSA-N 1 0 399.708 10.105 10 30 GKEERO CCCCCCC[NH2+]Cc1ccc(-c2ccc(Br)cc2Cl)o1 ZINC000103957867 520058034 /nfs/dbraw/zinc/05/80/34/520058034.db2.gz SIVZRFDXMMTEHM-UHFFFAOYSA-N 1 0 384.745 6.423 10 30 GKEERO Oc1ccc(Br)cc1C=NNc1c2ccccc2[nH+]c2ccccc21 ZINC000083329801 526341352 /nfs/dbraw/zinc/34/13/52/526341352.db2.gz KMTIUJKVSBVZEG-UUYOSTAYSA-N 1 0 392.256 5.302 10 30 GKEERO CCC[C@H](CNC(=O)C[N+](C)(C)C1CCCC1)c1ccc(Cl)cc1Cl ZINC000029413874 717118355 /nfs/dbraw/zinc/11/83/55/717118355.db2.gz JYBJMXWCDMOROY-OAHLLOKOSA-O 1 0 386.387 5.012 10 30 GKEERO C=CC[N+](C)(C)CCCNOCCCCCCC/C=C\CCCCCCCC ZINC000263583910 717179808 /nfs/dbraw/zinc/17/98/08/717179808.db2.gz DPGSZBYVQQUUQU-YPKPFQOOSA-N 1 0 395.696 6.808 10 30 GKEERO CCCCCCCCCCCCCCCCCC[N@+]1(CC)CCO[C@@H](CC)C1 ZINC000263589298 717179824 /nfs/dbraw/zinc/17/98/24/717179824.db2.gz HZGSPKVXBBCRSW-RRPNLBNLSA-N 1 0 396.724 7.893 10 30 GKEERO C=CCOc1c(Cl)cc(CNCCC[NH+](CCCC)CCCC)cc1OC ZINC000013733856 519003641 /nfs/dbraw/zinc/00/36/41/519003641.db2.gz HELWTKOWQSQUNQ-UHFFFAOYSA-N 1 0 397.003 5.295 10 30 GKEERO CCCCCCCCCCCC[N+](Cc1ccccc1)(C[C@@H](C)O)C[C@H](C)O ZINC000100051117 520013806 /nfs/dbraw/zinc/01/38/06/520013806.db2.gz OCENGNGWYUBTKD-MAOIWGCQSA-N 1 0 392.648 5.686 10 30 GKEERO CCCCCCCCCC[C@@H](O)C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000100301812 520026436 /nfs/dbraw/zinc/02/64/36/520026436.db2.gz STNMHLMQIZVTHI-JOCHJYFZSA-N 1 0 381.004 5.354 10 30 GKEERO CCCCCCCC[NH2+]Cc1cc(Cl)cc(OC)c1OCc1ccccc1 ZINC000104209240 520034605 /nfs/dbraw/zinc/03/46/05/520034605.db2.gz CZCFSZLZZZEDAD-UHFFFAOYSA-N 1 0 389.967 6.378 10 30 GKEERO CCCCCCCC[NH2+]Cc1ccc(-c2ccc(Br)cc2Cl)o1 ZINC000103958004 520038153 /nfs/dbraw/zinc/03/81/53/520038153.db2.gz MBABIGOZYMCJML-UHFFFAOYSA-N 1 0 398.772 6.813 10 30 GKEERO CCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccc(C)cc2)c(OC)c1 ZINC000102556712 520055042 /nfs/dbraw/zinc/05/50/42/520055042.db2.gz AJMNFAUGUDOKLX-UHFFFAOYSA-N 1 0 389.967 6.296 10 30 GKEERO CCCCCCC[NH2+]Cc1c(C)n(Cc2ccccc2Cl)c2ccccc12 ZINC000102554256 520056105 /nfs/dbraw/zinc/05/61/05/520056105.db2.gz VTFREGMEPHPOJA-UHFFFAOYSA-N 1 0 382.979 6.711 10 30 GKEERO CCCCCCC[NH2+]Cc1ccc(OCc2ccccc2)c(Br)c1 ZINC000102554242 520058110 /nfs/dbraw/zinc/05/81/10/520058110.db2.gz BVMWRWJQWUCJLD-UHFFFAOYSA-N 1 0 390.365 6.088 10 30 GKEERO CCCCCCCc1ccc(N[N+](=O)c2ccc(CCCCCCC)cc2)cc1 ZINC000100313279 520070622 /nfs/dbraw/zinc/07/06/22/520070622.db2.gz QGBNLWGTPRDGLR-BYYHNAKLSA-N 1 0 394.603 8.638 10 30 GKEERO O=C1C=CC(Br)=CC1=C[NH+]=C1C=CC(=NNc2ccccc2)C=C1 ZINC000100033180 526342057 /nfs/dbraw/zinc/34/20/57/526342057.db2.gz CCTMYYWKVKMQFZ-LAMRRIJQSA-N 1 0 380.245 6.321 10 30 GKEERO C=CC[NH2+]Cc1cc(Br)c(OCc2ccc(C)cc2)c(OCC)c1 ZINC000020874733 570284003 /nfs/dbraw/zinc/28/40/03/570284003.db2.gz MQZHJGCHFVNWRY-UHFFFAOYSA-N 1 0 390.321 5.011 10 30 GKEERO CCCCCCCCC[C@@H](CC[N+](C)(C)CCC)NC(=O)c1ccc(N)cc1 ZINC000100075668 717142327 /nfs/dbraw/zinc/14/23/27/717142327.db2.gz AGKWWXNLSRQJAA-QHCPKHFHSA-O 1 0 390.636 5.384 10 30 GKEERO CCCCCCCCCCCCCCCC/C=C/[N+](C)(C)Cc1ccccc1 ZINC000100306733 717143008 /nfs/dbraw/zinc/14/30/08/717143008.db2.gz VVGAUYPBHFYPRK-YYDJUVGSSA-N 1 0 386.688 8.648 10 30 GKEERO CC(C)(C)C1CC[NH+](CC#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 ZINC000005351763 212080497 /nfs/dbraw/zinc/08/04/97/212080497.db2.gz KCVJZJNNTBOLKH-UHFFFAOYSA-N 1 0 391.399 5.834 10 30 GKEERO C1=C/C(=[NH+]/C2CCCCC2)C=C2C1=N[C@]13CCCC[C@@H]1CC1=C(CCCC1)N23 ZINC000013142164 518573245 /nfs/dbraw/zinc/57/32/45/518573245.db2.gz SVPQRBCSONEAHF-OKZJXOORSA-N 1 0 375.560 6.089 10 30 GKEERO C=CCc1cc(CNCCC[NH+](CCCC)CCCC)cc(OC)c1OCC ZINC000013734067 519131572 /nfs/dbraw/zinc/13/15/72/519131572.db2.gz PWSJKTXZQRGNLP-UHFFFAOYSA-N 1 0 390.612 5.204 10 30 GKEERO CCCCCCCCCCCCCCCC[N+](C)(C)[C@@H](CC)c1ccccc1 ZINC000100128257 520003256 /nfs/dbraw/zinc/00/32/56/520003256.db2.gz AVGPARVCYMPLSP-MHZLTWQESA-N 1 0 388.704 8.695 10 30 GKEERO CCCCCCCCCCCC[N+](Cc1ccccc1)(C[C@H](C)O)C[C@H](C)O ZINC000100051123 520012877 /nfs/dbraw/zinc/01/28/77/520012877.db2.gz OCENGNGWYUBTKD-ZEQRLZLVSA-N 1 0 392.648 5.686 10 30 GKEERO CCCCCCCCCCCC[N+](Cc1ccccc1)(C[C@@H](C)O)C[C@@H](C)O ZINC000100051125 520013660 /nfs/dbraw/zinc/01/36/60/520013660.db2.gz OCENGNGWYUBTKD-DNQXCXABSA-N 1 0 392.648 5.686 10 30 GKEERO CCCCCCCC[NH2+]Cc1ccc(-c2ccc(Br)cc2C)o1 ZINC000103958740 520038101 /nfs/dbraw/zinc/03/81/01/520038101.db2.gz DIOXOSROSAOTFD-UHFFFAOYSA-N 1 0 378.354 6.468 10 30 GKEERO CCCCCCC[NH2+]Cc1c(OCc2ccc(C)cc2)ccc2ccccc21 ZINC000102557660 520056296 /nfs/dbraw/zinc/05/62/96/520056296.db2.gz ORCZXTTZUDYFDC-UHFFFAOYSA-N 1 0 375.556 6.787 10 30 GKEERO COc1ccccc1[C@]1(CC/[NH+]=C\c2ccc(N(C)C)cc2)CCOC(C)(C)C1 ZINC000100289390 524820302 /nfs/dbraw/zinc/82/03/02/524820302.db2.gz GCWPPPWWCMIUBJ-RMMRYSJTSA-N 1 0 394.559 5.097 10 30 GKEERO O=C1C=CC(Br)=CC1=C[NH+]=C1C=CC(=NNc2ccccc2)C=C1 ZINC000100489666 526340792 /nfs/dbraw/zinc/34/07/92/526340792.db2.gz CCTMYYWKVKMQFZ-DVXJZOSISA-N 1 0 380.245 6.321 10 30 GKEERO CCCCCCCCCCCCCCC[C@@H](C=[NH2+])c1ccc(Cl)c(Cl)c1 ZINC000100348991 528123325 /nfs/dbraw/zinc/12/33/25/528123325.db2.gz ILAXIMLFOBDSPA-NRFANRHFSA-N 1 0 398.462 9.208 10 30 GKEERO CCCCCCC[NH2+]Cc1cccc(OCC)c1OCc1ccc(Cl)cc1 ZINC000104313937 570301176 /nfs/dbraw/zinc/30/11/76/570301176.db2.gz TXHHAATYJGVYOV-UHFFFAOYSA-N 1 0 389.967 6.378 10 30 GKEERO N#CCC[NH2+]CCc1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1 ZINC000585660567 570321962 /nfs/dbraw/zinc/32/19/62/570321962.db2.gz CTHVEWXLTMVQKZ-UHFFFAOYSA-N 1 0 392.246 5.363 10 30 GKEERO CCC[C@@H](CNC(=O)C[N+](C)(C)C1CCCC1)c1ccc(Cl)cc1Cl ZINC000029413873 717118319 /nfs/dbraw/zinc/11/83/19/717118319.db2.gz JYBJMXWCDMOROY-HNNXBMFYSA-O 1 0 386.387 5.012 10 30 GKEERO CCCCCCCCCCCCCCCC[C@]1(C)OCO/C1=C/C[N+](C)(C)C ZINC000100470958 717143308 /nfs/dbraw/zinc/14/33/08/717143308.db2.gz RQDSIGHZPNJXSR-WRIIZRRBSA-N 1 0 396.680 7.211 10 30 GKEERO CCCCCCCCCCCCCC[N+](C)(C)Cc1cccc2ccccc21 ZINC000111873002 717148677 /nfs/dbraw/zinc/14/86/77/717148677.db2.gz XSLVIHFJLQAUQN-UHFFFAOYSA-N 1 0 382.656 8.117 10 30 GKEERO Cc1ccc(C)c(Sc2ccc(NC(=O)C[N+](C)(C)C3CCCC3)cc2)c1 ZINC000128731878 717150632 /nfs/dbraw/zinc/15/06/32/717150632.db2.gz WWPSRYYXBGLBQM-UHFFFAOYSA-O 1 0 383.581 5.412 10 30 GKEERO Cc1cc(NC(=NC2CCCCCC2)Nc2nccs2)c2ccccc2[nH+]1 ZINC000026147428 212156925 /nfs/dbraw/zinc/15/69/25/212156925.db2.gz DQBUUVLONKHCNV-UHFFFAOYSA-N 1 0 379.533 5.603 10 30 GKEERO CC(C)n1cc2c3c1cccc3[C@H]1C[C@@H](C(=O)NC3CCCCC3)C[N@H+](C)[C@@H]1C2 ZINC000083261402 222312030 /nfs/dbraw/zinc/31/20/30/222312030.db2.gz KEMOOQHMCGCZKH-JMUQELJHSA-N 1 0 393.575 5.471 10 30 in-man GKEERO CCCCCCCCCCCCCCCCCC1=NCC[N+]1(CC)CCO ZINC000100050194 519991971 /nfs/dbraw/zinc/99/19/71/519991971.db2.gz JQVAIHWXOXBIMN-UHFFFAOYSA-N 1 0 381.669 6.489 10 30 GKEERO CCCCCCCCCCCCCCCc1ccc(OC[C@@H](O)C[NH2+]C)cc1 ZINC000100890493 520004997 /nfs/dbraw/zinc/00/49/97/520004997.db2.gz IBFAPSLMPOPKKC-DEOSSOPVSA-N 1 0 391.640 6.279 10 30 GKEERO CCCCCCCCCCCCCCCc1ccc(OC[C@H](O)C[NH3+])cc1 ZINC000100890636 520005066 /nfs/dbraw/zinc/00/50/66/520005066.db2.gz DUOKYGYVDGQUKG-HSZRJFAPSA-N 1 0 377.613 6.019 10 30 GKEERO CCCCCCCC[NH2+]Cc1c(OCc2ccc(C)cc2)ccc2ccccc21 ZINC000102557589 520036000 /nfs/dbraw/zinc/03/60/00/520036000.db2.gz WETKJYOPYVJDDV-UHFFFAOYSA-N 1 0 389.583 7.177 10 30 GKEERO CCCCCCCC[NH2+]Cc1cccc(OCC)c1OCc1ccccc1F ZINC000104318828 570301249 /nfs/dbraw/zinc/30/12/49/570301249.db2.gz TVXHZDWYGAGMFA-UHFFFAOYSA-N 1 0 387.539 6.254 10 30 GKEERO CCCCCCCC[NH2+]Cc1cc(Br)c(OCCC)c(OC)c1 ZINC000104468217 570728699 /nfs/dbraw/zinc/72/86/99/570728699.db2.gz HZIHJJSEBVWODW-UHFFFAOYSA-N 1 0 386.374 5.697 10 30 GKEERO C=C(C)C(=O)OCC[N+](CC)(CC)CCCCCCCCCCCCCC ZINC000111903107 717149102 /nfs/dbraw/zinc/14/91/02/717149102.db2.gz DSQWAIMDUIKRPD-UHFFFAOYSA-N 1 0 382.653 6.663 10 30 GKEERO CCCCCCCCCCCC[C@H](O)C[N+](CC)(CC)Cc1ccccc1 ZINC000207456420 717160883 /nfs/dbraw/zinc/16/08/83/717160883.db2.gz OBEBBOUYWXOZRK-VWLOTQADSA-N 1 0 376.649 6.715 10 30 GKEERO CCCCCCCCCCCCCCCC[C@@]1(C)OCO/C1=C/C[N+](C)(C)C ZINC000100470951 717143274 /nfs/dbraw/zinc/14/32/74/717143274.db2.gz RQDSIGHZPNJXSR-QSHTXEQDSA-N 1 0 396.680 7.211 10 30 GKEERO CCCCCCCCCCCC(=O)NCC[N+](C)(C)CCCCCCCC ZINC000138085708 717151862 /nfs/dbraw/zinc/15/18/62/717151862.db2.gz PZNOPRYHQRHHML-UHFFFAOYSA-O 1 0 383.685 6.460 10 30 GKEERO CCCCCCCCCCCCCCCCCC[N@+]1(CC)CCO[C@H](CC)C1 ZINC000263589297 717179708 /nfs/dbraw/zinc/17/97/08/717179708.db2.gz HZGSPKVXBBCRSW-KAYWLYCHSA-N 1 0 396.724 7.893 10 30 GKEERO Cc1noc(C)c1NC(=NC1CCCCC1)Nc1cc(C)[nH+]c2ccccc12 ZINC000026154222 209242380 /nfs/dbraw/zinc/24/23/80/209242380.db2.gz PDGVLIVEYGYVFM-UHFFFAOYSA-N 1 0 377.492 5.170 10 30 GKEERO COC(=O)[C@H](c1ccccc1)[n+]1c(C)cc(-c2ccccc2)cc1-c1ccccc1 ZINC000005378963 204129095 /nfs/dbraw/zinc/12/90/95/204129095.db2.gz RUZOPEBDACATFF-SANMLTNESA-N 1 0 394.494 5.379 10 30 GKEERO Cc1cc(NC(=NC2CCCCC2)Nc2nc3ccccc3[nH]2)c2ccccc2[nH+]1 ZINC000029570184 207364894 /nfs/dbraw/zinc/36/48/94/207364894.db2.gz VAXJLGMBENEDDX-UHFFFAOYSA-N 1 0 398.514 5.441 10 30 GKEERO C=CCOc1c(Br)cc(C[NH2+]CCC2=CCCCC2)cc1OC ZINC000013723868 519002178 /nfs/dbraw/zinc/00/21/78/519002178.db2.gz LBAMKZAACJXOPX-UHFFFAOYSA-N 1 0 380.326 5.003 10 30 GKEERO C=CCc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)cc(OC)c1OCC ZINC000013731138 519132172 /nfs/dbraw/zinc/13/21/72/519132172.db2.gz LILICUXALITHOH-KNEUKCCGSA-N 1 0 383.576 5.517 10 30 GKEERO C=CCc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(OC)c1OCC ZINC000013731134 519132249 /nfs/dbraw/zinc/13/22/49/519132249.db2.gz LILICUXALITHOH-SELVFMLMSA-N 1 0 383.576 5.517 10 30 GKEERO CCCCCCCCCCCCCCCCCC(=O)OCC[NH+](CC)CC ZINC000059567563 519992906 /nfs/dbraw/zinc/99/29/06/519992906.db2.gz QZJDYFVPLXBWTK-UHFFFAOYSA-N 1 0 383.661 7.133 10 30 GKEERO CCCCCCC[NH2+]Cc1ccc(OCC(=O)Nc2ccc(C)cc2)c(OC)c1 ZINC000102552203 520058549 /nfs/dbraw/zinc/05/85/49/520058549.db2.gz WIJBRXPVFAWUNS-UHFFFAOYSA-N 1 0 398.547 5.081 10 30 GKEERO CCCCCCCCCCCCCCC[C@H](C=[NH2+])c1ccc(Cl)c(Cl)c1 ZINC000100348986 528123392 /nfs/dbraw/zinc/12/33/92/528123392.db2.gz ILAXIMLFOBDSPA-OAQYLSRUSA-N 1 0 398.462 9.208 10 30 GKEERO CCCCCCC[NH2+]Cc1cccc(OCC)c1OCc1ccccc1Cl ZINC000104313943 570301157 /nfs/dbraw/zinc/30/11/57/570301157.db2.gz YGJLKNPRUUESKI-UHFFFAOYSA-N 1 0 389.967 6.378 10 30 GKEERO CC(C)N(C(=O)C[N+](C)(C)C1CCCC1)c1ccc(Nc2ccccc2)cc1 ZINC000073713022 717134781 /nfs/dbraw/zinc/13/47/81/717134781.db2.gz AQBDFXAPXWMLFY-UHFFFAOYSA-N 1 0 380.556 5.191 10 30 GKEERO CCCCCCCCCCCCNC(=O)C[N+](C)(C)Cc1ccc(Cl)cc1 ZINC000111896665 717148493 /nfs/dbraw/zinc/14/84/93/717148493.db2.gz QKKUKUOFXMZONI-UHFFFAOYSA-O 1 0 396.039 5.954 10 30 GKEERO COC(=O)[C@@H](c1ccccc1)[n+]1c(C)cc(-c2ccccc2)cc1-c1ccccc1 ZINC000005378964 209591335 /nfs/dbraw/zinc/59/13/35/209591335.db2.gz RUZOPEBDACATFF-AREMUKBSSA-N 1 0 394.494 5.379 10 30 GKEERO C=CCc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(OC)c1OCC ZINC000013731147 519132864 /nfs/dbraw/zinc/13/28/64/519132864.db2.gz OQMVEXLGWPTLAH-SFWXWQOYSA-N 1 0 383.576 5.661 10 30 GKEERO CCCCCCCC[NH2+]Cc1c(C)n(Cc2ccccc2Cl)c2ccccc12 ZINC000102553710 520035524 /nfs/dbraw/zinc/03/55/24/520035524.db2.gz YGXSXXLFUPCHNE-UHFFFAOYSA-N 1 0 397.006 7.102 10 30 GKEERO CCCCCCC[NH2+]Cc1cccc(OC)c1OCc1ccc(F)cc1Cl ZINC000102556229 520057015 /nfs/dbraw/zinc/05/70/15/520057015.db2.gz JTCHSSMOZQLGFG-UHFFFAOYSA-N 1 0 393.930 6.127 10 30 GKEERO CCN(CC)/C(C)=[NH+]/c1cccc(-c2cc(C(F)(F)F)cnc2N(C)C)c1 ZINC000100218326 520436763 /nfs/dbraw/zinc/43/67/63/520436763.db2.gz CDNBAMRHHIWMPS-AFUMVMLFSA-N 1 0 378.442 5.225 10 30 GKEERO C=CCC(O)(CC=C)c1ccc(C[N@@H+](CCC)Cc2ccc(OC)c(OC)c2)o1 ZINC000036156213 570553526 /nfs/dbraw/zinc/55/35/26/570553526.db2.gz KXDUUJBLEXLXIM-UHFFFAOYSA-N 1 0 399.531 5.049 10 30 GKEERO C=C(C)C(=O)OCC[N+](C)(C)CCCCCCCCCCCCCCCC ZINC000114275558 717149594 /nfs/dbraw/zinc/14/95/94/717149594.db2.gz AFCPPWIHEWCPGF-UHFFFAOYSA-N 1 0 382.653 6.663 10 30 GKEERO CCCCCCCCC[C@H](CC[N+](C)(C)CCC)NC(=O)c1ccc(N)cc1 ZINC000100075673 717142348 /nfs/dbraw/zinc/14/23/48/717142348.db2.gz AGKWWXNLSRQJAA-HSZRJFAPSA-O 1 0 390.636 5.384 10 30 GKEERO CCCCCCCCCCCC[N+](C)(C)CC(=O)OC/C=C\c1ccccc1 ZINC000109249859 717147696 /nfs/dbraw/zinc/14/76/96/717147696.db2.gz CRBQYAGSNOERKZ-JZJYNLBNSA-N 1 0 388.616 6.240 10 30 GKEERO CCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCCC ZINC000140994091 717152128 /nfs/dbraw/zinc/15/21/28/717152128.db2.gz SGPLJMCUBGLNFY-UHFFFAOYSA-N 1 0 382.741 8.905 10 30 GKEERO CCCCCCCCCCCCCC[N+](C)(C)Cc1ccc([N+](=O)[O-])cc1 ZINC000169337870 717155800 /nfs/dbraw/zinc/15/58/00/717155800.db2.gz PQQODKIDOVUMTN-UHFFFAOYSA-N 1 0 377.593 6.872 10 30 GKEERO CCCCCCCCCCCCCCCCCC[N@@+]1(CC)CCO[C@H](CC)C1 ZINC000263589300 717179746 /nfs/dbraw/zinc/17/97/46/717179746.db2.gz HZGSPKVXBBCRSW-SXOMAYOGSA-N 1 0 396.724 7.893 10 30 GKEERO CCCCCCCCCCCCCCCC[N+](C)(C)[C@H](CC)c1ccccc1 ZINC000100128262 520004231 /nfs/dbraw/zinc/00/42/31/520004231.db2.gz AVGPARVCYMPLSP-HHHXNRCGSA-N 1 0 388.704 8.695 10 30 GKEERO CCCCCCCCCCCCCCCc1ccc(OC[C@@H](O)C[NH3+])cc1 ZINC000100890637 520005323 /nfs/dbraw/zinc/00/53/23/520005323.db2.gz DUOKYGYVDGQUKG-QHCPKHFHSA-N 1 0 377.613 6.019 10 30 GKEERO CCCCCCCCCC[C@H](O)C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000100301809 520025810 /nfs/dbraw/zinc/02/58/10/520025810.db2.gz STNMHLMQIZVTHI-QFIPXVFZSA-N 1 0 381.004 5.354 10 30 GKEERO CCCCCCCC[NH2+]Cc1ccc(-c2ccc(Br)c(C)c2)o1 ZINC000103958368 520036752 /nfs/dbraw/zinc/03/67/52/520036752.db2.gz ITPROERWKXWOTH-UHFFFAOYSA-N 1 0 378.354 6.468 10 30 GKEERO CCCCCCCC[NH2+]Cc1ccc(OCc2ccc(C)cc2)c(OCC)c1 ZINC000102557444 520037825 /nfs/dbraw/zinc/03/78/25/520037825.db2.gz QGMQNGRVOMRVMY-UHFFFAOYSA-N 1 0 383.576 6.423 10 30 GKEERO O=C1C=CC(Br)=CC1=C[NH+]=C1C=CC(=NNc2ccccc2)C=C1 ZINC000100489672 526340756 /nfs/dbraw/zinc/34/07/56/526340756.db2.gz CCTMYYWKVKMQFZ-KGGYLUOISA-N 1 0 380.245 6.321 10 30 GKEERO C=C(C[N+](c1ccccc1)(c1ccccc1)c1ccccc1)P(=O)(OC)OC ZINC000059383394 717131484 /nfs/dbraw/zinc/13/14/84/717131484.db2.gz QZDCNZZCUURKFI-UHFFFAOYSA-N 1 0 394.431 6.657 10 30 GKEERO CCCCCCCCCCCCCCCCCC[N@@+]1(CC)CCO[C@@H](CC)C1 ZINC000263589299 717179722 /nfs/dbraw/zinc/17/97/22/717179722.db2.gz HZGSPKVXBBCRSW-SVBPBHIXSA-N 1 0 396.724 7.893 10 30 GKEERO CCCCCCC[NH2+]Cc1cc(Br)c(OC)c(Br)c1 ZINC000104465243 520055240 /nfs/dbraw/zinc/05/52/40/520055240.db2.gz MYRSCDUGLFSASN-UHFFFAOYSA-N 1 0 393.163 5.280 10 30 GKEERO CCCCCCC[NH2+]Cc1cc(Br)c(OCCC)c(OCC)c1 ZINC000104467880 520055622 /nfs/dbraw/zinc/05/56/22/520055622.db2.gz WEHFQFVNJMFRBW-UHFFFAOYSA-N 1 0 386.374 5.697 10 30 GKEERO O=C(/C=C\C1=C([NH+]2CCCC2)Cc2ccccc21)c1ccc(Br)cc1 ZINC000033376567 527652984 /nfs/dbraw/zinc/65/29/84/527652984.db2.gz SGJCWZQCTZPTIL-QXMHVHEDSA-N 1 0 394.312 5.251 10 30 GKEERO CCCCCCCCCC[N+](C)(C)CCOC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000008214481 570924108 /nfs/dbraw/zinc/92/41/08/570924108.db2.gz NMRJDSZFSHRJHS-UHFFFAOYSA-N 1 0 392.648 5.963 10 30 in-man GKEERO CCCCCCCC/C=C\CCCCCCCC[N+](C)(C)Cc1ccccc1 ZINC000095851571 717140237 /nfs/dbraw/zinc/14/02/37/717140237.db2.gz YQALICYOSWOYEG-QXMHVHEDSA-N 1 0 386.688 8.301 10 30 GKEERO CCCCCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1 ZINC000111399803 717148275 /nfs/dbraw/zinc/14/82/75/717148275.db2.gz UYGBFLFOFRPQJM-UHFFFAOYSA-N 1 0 392.648 5.689 10 30 GKEERO CCCCCCCCCCCC[C@@H](O)C[N+](CC)(CC)Cc1ccccc1 ZINC000207456463 717160660 /nfs/dbraw/zinc/16/06/60/717160660.db2.gz OBEBBOUYWXOZRK-RUZDIDTESA-N 1 0 376.649 6.715 10 30 GKEERO CCCCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1 ZINC000095858953 717140535 /nfs/dbraw/zinc/14/05/35/717140535.db2.gz KXPLTZMTZJOMKE-UHFFFAOYSA-N 1 0 378.621 5.299 10 30 GKEERO