smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCCCCCC1=[NH+]CC(C)(C)N1 ZINC000001612695 260005762 /nfs/dbraw/zinc/00/57/62/260005762.db2.gz XCWDCYQLWFOSTN-UHFFFAOYSA-N 1 0 280.500 5.468 40 30 CKEBRO C=Cc1cc[n+](CCCCCCCCCCCC)cc1 ZINC000001653253 567840401 /nfs/dbraw/zinc/84/04/01/567840401.db2.gz SIZXIYBOSZKNBV-UHFFFAOYSA-N 1 0 274.472 5.538 40 30 CKEBRO CCCCCCCCCCC[C@H]1CCC[C@H](C)[NH2+]1 ZINC000001659750 520017396 /nfs/dbraw/zinc/01/73/96/520017396.db2.gz AYJGABFBAYKWDX-IRXDYDNUSA-N 1 0 253.474 5.438 40 30 CKEBRO CCCCCCCCCCC[C@@H]1CCC[C@H](C)[NH2+]1 ZINC000001659751 570353933 /nfs/dbraw/zinc/35/39/33/570353933.db2.gz AYJGABFBAYKWDX-DLBZAZTESA-N 1 0 253.474 5.438 40 30 CKEBRO CCCCCCCCCCCCSC1=CCC[NH2+]1 ZINC000001673368 528125194 /nfs/dbraw/zinc/12/51/94/528125194.db2.gz ZGGBONCXSDTPTH-UHFFFAOYSA-N 1 0 269.498 5.475 40 30 CKEBRO CCCCCCCCCCCC[n+]1ccc2ccccc2c1 ZINC000001673409 528124465 /nfs/dbraw/zinc/12/44/65/528124465.db2.gz ZFCMISKWVFUWHP-UHFFFAOYSA-N 1 0 298.494 6.048 40 30 in-man CKEBRO CCCCCCCCCCCC[n+]1ccc(C)cc1 ZINC000001673410 528125143 /nfs/dbraw/zinc/12/51/43/528125143.db2.gz LNALLRZKLIWXLH-UHFFFAOYSA-N 1 0 262.461 5.203 40 30 CKEBRO CCCCCCCCCC[N+]1(C)C[C@H]2CCCC[C@@H]2C1 ZINC000001673484 528126936 /nfs/dbraw/zinc/12/69/36/528126936.db2.gz FWUGUWWARQCCAV-RTBURBONSA-N 1 0 280.520 5.394 40 30 CKEBRO CCCCCCCCCC[N+]1(C)C[C@@H]2CCCC[C@H]2C1 ZINC000001673485 528126676 /nfs/dbraw/zinc/12/66/76/528126676.db2.gz FWUGUWWARQCCAV-OALUTQOASA-N 1 0 280.520 5.394 40 30 CKEBRO CCCCCCCCCC[NH+]1C[C@H]2CCCC[C@@H]2C1 ZINC000001676245 528125433 /nfs/dbraw/zinc/12/54/33/528125433.db2.gz IUGJCMRSMFVGHE-QZTJIDSGSA-N 1 0 265.485 5.249 40 30 CKEBRO CCCCCCCCCC[NH+]1C[C@@H]2CCCC[C@H]2C1 ZINC000001676246 528124521 /nfs/dbraw/zinc/12/45/21/528124521.db2.gz IUGJCMRSMFVGHE-ROUUACIJSA-N 1 0 265.485 5.249 40 30 CKEBRO CCCCCCCCCC[N+]1(C)Cc2ccccc2C1 ZINC000001677262 528125849 /nfs/dbraw/zinc/12/58/49/528125849.db2.gz UTGFEKMAORBPGM-UHFFFAOYSA-N 1 0 274.472 5.288 40 30 CKEBRO CCCCCCCCCC[N+]1(C)C[C@H]2CC=CC[C@@H]2C1 ZINC000001677264 528126588 /nfs/dbraw/zinc/12/65/88/528126588.db2.gz QNUCBGSNQVEKFM-RTBURBONSA-N 1 0 278.504 5.170 40 30 CKEBRO CCCCCCCCCC[N+]1(C)C[C@@H]2CC=CC[C@H]2C1 ZINC000001677265 528126774 /nfs/dbraw/zinc/12/67/74/528126774.db2.gz QNUCBGSNQVEKFM-OALUTQOASA-N 1 0 278.504 5.170 40 30 CKEBRO CCCCCCCCCCCC[n+]1ccccc1C ZINC000001679179 528125054 /nfs/dbraw/zinc/12/50/54/528125054.db2.gz OMPLFUALYIEKNF-UHFFFAOYSA-N 1 0 262.461 5.203 40 30 CKEBRO CCCCCCCCCC[NH+]1Cc2ccccc2C1 ZINC000001682907 528124795 /nfs/dbraw/zinc/12/47/95/528124795.db2.gz XIKXQGMBPTXEIT-UHFFFAOYSA-N 1 0 259.437 5.143 40 30 CKEBRO CCCCCCCCCC[NH+]1C[C@H]2CC=CC[C@@H]2C1 ZINC000001682911 528124711 /nfs/dbraw/zinc/12/47/11/528124711.db2.gz OPIUBYGPOHBWMU-QZTJIDSGSA-N 1 0 263.469 5.025 40 30 CKEBRO CCCCCCCCCC[NH+]1C[C@@H]2CC=CC[C@H]2C1 ZINC000001682912 528125091 /nfs/dbraw/zinc/12/50/91/528125091.db2.gz OPIUBYGPOHBWMU-ROUUACIJSA-N 1 0 263.469 5.025 40 30 CKEBRO CCCCCCCCCCC[C@@H](c1ccccc1)[NH+](C)C ZINC000001686046 528125226 /nfs/dbraw/zinc/12/52/26/528125226.db2.gz JOMMTYCHJMELMQ-FQEVSTJZSA-N 1 0 289.507 6.210 40 30 CKEBRO CCCCCCCCCCC[C@H]([NH3+])c1ccc(C)cc1 ZINC000001695716 528125069 /nfs/dbraw/zinc/12/50/69/528125069.db2.gz MTEATTHFJDCQLP-IBGZPJMESA-N 1 0 275.480 5.916 40 30 CKEBRO C=C(C)C[N@H+](Cc1ccccc1)C1CCCCCCC1 ZINC000001709189 169747110 /nfs/dbraw/zinc/74/71/10/169747110.db2.gz BGLCWYDAOKEUKV-UHFFFAOYSA-N 1 0 271.448 5.178 40 30 CKEBRO CCCCCCCCCCCC[n+]1cccc(C)c1 ZINC000001719228 520015539 /nfs/dbraw/zinc/01/55/39/520015539.db2.gz QYWZXJYOLIKFEK-UHFFFAOYSA-N 1 0 262.461 5.203 40 30 CKEBRO CCCCCCCCCCCC[n+]1ccc(C)cc1C ZINC000001719229 520015876 /nfs/dbraw/zinc/01/58/76/520015876.db2.gz RDLWHYBLLSAEBW-UHFFFAOYSA-N 1 0 276.488 5.512 40 30 CKEBRO CCCCCCCCCCCCC[n+]1ccc(C#N)cc1 ZINC000001723774 520007930 /nfs/dbraw/zinc/00/79/30/520007930.db2.gz DZCPMNCTPHBPFO-UHFFFAOYSA-N 1 0 287.471 5.157 40 30 CKEBRO CCCCCCCCCCCCC[n+]1cccc(C#N)c1 ZINC000001723786 520008449 /nfs/dbraw/zinc/00/84/49/520008449.db2.gz WJHCSOSMZAIGCS-UHFFFAOYSA-N 1 0 287.471 5.157 40 30 CKEBRO CCCCCCCCCC1=[NH+]C(C)(C)CN1C(C)C ZINC000001759112 567843224 /nfs/dbraw/zinc/84/32/24/567843224.db2.gz XIMSIUOCATYDPG-UHFFFAOYSA-N 1 0 266.473 5.028 40 30 CKEBRO CCCCCCCCCCCC1=[NH+]C(C)(C)CN1C(C)C ZINC000001759113 567843243 /nfs/dbraw/zinc/84/32/43/567843243.db2.gz WWLAQXMQQFPUOQ-UHFFFAOYSA-N 1 0 294.527 5.808 40 30 CKEBRO CCCC[NH+]=C(Nc1ccc(C)cc1)[C@H](CC)CCCC ZINC000002046136 567844560 /nfs/dbraw/zinc/84/45/60/567844560.db2.gz PLWCQZWLISTFEO-QGZVFWFLSA-N 1 0 288.479 5.822 40 30 CKEBRO CCCCCCC[N+](C)(C)CC1=CC[C@H]2C[C@@H]1C2(C)C ZINC000002105776 520070273 /nfs/dbraw/zinc/07/02/73/520070273.db2.gz BEURXEUMCUJWMG-ROUUACIJSA-N 1 0 278.504 5.026 40 30 CKEBRO CCCCCCC[N+](C)(C)CC1=CC[C@@H]2C[C@H]1C2(C)C ZINC000002105777 520070379 /nfs/dbraw/zinc/07/03/79/520070379.db2.gz BEURXEUMCUJWMG-QZTJIDSGSA-N 1 0 278.504 5.026 40 30 CKEBRO CCCCCCCC[n+]1cccc2c3ccccc3ccc21 ZINC000003151221 567163191 /nfs/dbraw/zinc/16/31/91/567163191.db2.gz QAEVISBVCAQBHL-UHFFFAOYSA-N 1 0 292.446 5.641 40 30 CKEBRO CC1=C/C(=[NH+]\[C@H]2C[C@@H](C)CC(C)(C)C2)CC(C)(C)C1 ZINC000004430707 567857660 /nfs/dbraw/zinc/85/76/60/567857660.db2.gz MXMBEEGCFXGYPY-LMDAOGCHSA-N 1 0 261.453 5.409 40 30 CKEBRO CC1=C/C(=[NH+]\[C@H]2C[C@H](C)CC(C)(C)C2)CC(C)(C)C1 ZINC000004430708 567857716 /nfs/dbraw/zinc/85/77/16/567857716.db2.gz MXMBEEGCFXGYPY-QSPFEFCHSA-N 1 0 261.453 5.409 40 30 CKEBRO C(=C/c1ccccc1)\C=[NH+]\CC1(c2ccccc2)CCCC1 ZINC000004837746 170027009 /nfs/dbraw/zinc/02/70/09/170027009.db2.gz PAPMFZOXJYAVCX-ULICSTANSA-N 1 0 289.422 5.283 40 30 CKEBRO C(=[NH+]/[C@H]1[C@@H]2CCC[C@H]1CC1=C2CCCC1)\c1ccccc1 ZINC000004951708 170044919 /nfs/dbraw/zinc/04/49/19/170044919.db2.gz XFBAGFALBVWYDX-VANUFHMWSA-N 1 0 279.427 5.165 40 30 CKEBRO C(=[NH+]/[C@@H]1[C@@H]2CCC[C@H]1CC1=C2CCCC1)\c1ccccc1 ZINC000004951716 170044903 /nfs/dbraw/zinc/04/49/03/170044903.db2.gz XFBAGFALBVWYDX-MYKATOCMSA-N 1 0 279.427 5.165 40 30 CKEBRO Clc1ccc([S+](c2ccccc2)c2ccccc2)cc1 ZINC000005018309 170056068 /nfs/dbraw/zinc/05/60/68/170056068.db2.gz KFSJVNNERGJJEB-UHFFFAOYSA-N 1 0 297.830 5.435 40 30 CKEBRO C=CCCC/C=C/C[NH+](C/C=C/CCCC=C)CCCC ZINC000005419330 170097279 /nfs/dbraw/zinc/09/72/79/170097279.db2.gz BIJLDJQQJGLXMN-YXLFCKQPSA-N 1 0 289.507 5.914 40 30 CKEBRO C=CCCC/C=C/C[NH+](C/C=C/CCCC=C)CCC ZINC000005421742 170097949 /nfs/dbraw/zinc/09/79/49/170097949.db2.gz GFYLQHFARBBYSJ-WXUKJITCSA-N 1 0 275.480 5.523 40 30 CKEBRO CCCCC#CC#CCCCCCCCCCC[NH+](C)C ZINC000005457301 170100828 /nfs/dbraw/zinc/10/08/28/170100828.db2.gz GBGMDIHLAHJNKQ-UHFFFAOYSA-N 1 0 289.507 5.256 40 30 CKEBRO C(=[NH+]/C12CC3CC(CC(C3)C1)C2)\C12CC3CC(CC(C3)C1)C2 ZINC000005566576 567859520 /nfs/dbraw/zinc/85/95/20/567859520.db2.gz NNHPCFIHRCJBMO-LPYMAVHISA-N 1 0 297.486 5.242 40 30 CKEBRO Cc1cc(C)c(N/C=[NH+]/c2c(C)cc(C)cc2C)c(C)c1 ZINC000005587365 170116525 /nfs/dbraw/zinc/11/65/25/170116525.db2.gz VSPPKNZKMVKGNX-UHFFFAOYSA-N 1 0 280.415 5.309 40 30 CKEBRO Cc1ccc(NC(=[NH+]c2ccccc2)c2ccccc2)cc1 ZINC000005588237 170116735 /nfs/dbraw/zinc/11/67/35/170116735.db2.gz OCDRNZKRTCCEDC-UHFFFAOYSA-N 1 0 286.378 5.185 40 30 CKEBRO CC(C)c1ccccc1[S@@+]1OC(C)(C)c2ccccc21 ZINC000005641515 170123529 /nfs/dbraw/zinc/12/35/29/170123529.db2.gz FYMUKKQWUXJPOF-HXUWFJFHSA-N 1 0 285.432 5.027 40 30 CKEBRO c1ccc([C@@H]2Cc3ccccc3/C2=[NH+]/C2CCCCC2)cc1 ZINC000016973347 570225476 /nfs/dbraw/zinc/22/54/76/570225476.db2.gz AKMYNJLWHQZXQF-RZRVEKSFSA-N 1 0 289.422 5.148 40 30 CKEBRO CC(C)c1ccccc1[S@+]1OC(C)(C)c2ccccc21 ZINC000017120268 567874786 /nfs/dbraw/zinc/87/47/86/567874786.db2.gz FYMUKKQWUXJPOF-FQEVSTJZSA-N 1 0 285.432 5.027 40 30 CKEBRO C(=C/c1ccccc1)\C=N/c1ccc2c(c1)Cc1ccccc1-2 ZINC000017147023 567874967 /nfs/dbraw/zinc/87/49/67/567874967.db2.gz KNNZYQMTSPFAGR-ROPAZMDISA-N 1 0 295.385 5.674 40 30 in-vitro CKEBRO CCC[C@@H](C)/C(=[NH+]\c1ccc(Cl)c(Cl)c1)N(C)C ZINC000017300592 567875480 /nfs/dbraw/zinc/87/54/80/567875480.db2.gz MICHKAJGIMUFNA-SBGIHMHXSA-N 1 0 287.234 5.021 40 30 CKEBRO CCC[C@H](C)/C(=[NH+]\c1ccc(Cl)c(Cl)c1)N(C)C ZINC000017300594 567875501 /nfs/dbraw/zinc/87/55/01/567875501.db2.gz MICHKAJGIMUFNA-KDSBZSBUSA-N 1 0 287.234 5.021 40 30 CKEBRO c1ccc([C@H]2Cc3ccccc3/C2=[NH+]\C2CCCCC2)cc1 ZINC000018033185 567875965 /nfs/dbraw/zinc/87/59/65/567875965.db2.gz AKMYNJLWHQZXQF-SQYHMDOVSA-N 1 0 289.422 5.148 40 30 CKEBRO CCCCN/C(=[NH+]\c1ccc(C)cc1)[C@@H](CC)CCCC ZINC000018085089 170741760 /nfs/dbraw/zinc/74/17/60/170741760.db2.gz PLWCQZWLISTFEO-KRWDZBQOSA-N 1 0 288.479 5.631 40 30 CKEBRO CCCCCCCCCCC[C@@H]1CCC[C@@H](C)[NH2+]1 ZINC000030731497 570398938 /nfs/dbraw/zinc/39/89/38/570398938.db2.gz AYJGABFBAYKWDX-IAGOWNOFSA-N 1 0 253.474 5.438 40 30 in-vitro CKEBRO CCCCCCCCCCCCCCC[n+]1ccccc1 ZINC000038157512 567044882 /nfs/dbraw/zinc/04/48/82/567044882.db2.gz JCZHPUQUBJFDFN-UHFFFAOYSA-N 1 0 290.515 6.065 40 30 CKEBRO CCCCCCCCCCCC[N+](C)(C)CCCC ZINC000038158032 174135086 /nfs/dbraw/zinc/13/50/86/174135086.db2.gz VQRZNCVKGHWIHL-UHFFFAOYSA-N 1 0 270.525 5.784 40 30 CKEBRO C=CC[N+](C)(C)CCCCCCCCCCCC ZINC000038158034 174135186 /nfs/dbraw/zinc/13/51/86/174135186.db2.gz GEZBAJKNFISLOX-UHFFFAOYSA-N 1 0 254.482 5.170 40 30 CKEBRO CCCCCCCCCCCC[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000043065389 567856882 /nfs/dbraw/zinc/85/68/82/567856882.db2.gz SBUKOHLFHYSZNG-HDICACEKSA-N 1 0 283.500 5.017 40 30 in-vitro CKEBRO CCCCCCCCCCCC[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000043065392 567857044 /nfs/dbraw/zinc/85/70/44/567857044.db2.gz SBUKOHLFHYSZNG-QZTJIDSGSA-N 1 0 283.500 5.017 40 30 in-vitro CKEBRO CCCCCCCCCCCC[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000043065395 567856935 /nfs/dbraw/zinc/85/69/35/567856935.db2.gz SBUKOHLFHYSZNG-ROUUACIJSA-N 1 0 283.500 5.017 40 30 in-vitro CKEBRO CCCCCCCCCCCCCCCC[NH2+]CCO ZINC000043587414 175072739 /nfs/dbraw/zinc/07/27/39/175072739.db2.gz SIFHZKKXWMJWOB-UHFFFAOYSA-N 1 0 285.516 5.050 40 30 CKEBRO CCCCCCCCCCCCCC[S+](C)C ZINC000059143628 567896207 /nfs/dbraw/zinc/89/62/07/567896207.db2.gz LDZRYLOIIHCBQP-UHFFFAOYSA-N 1 0 259.523 5.565 40 30 CKEBRO CCCCCCCCCCCCCCCCOCCC[NH3+] ZINC000059193536 567896180 /nfs/dbraw/zinc/89/61/80/567896180.db2.gz HPIKNEFNXLGDDK-UHFFFAOYSA-N 1 0 299.543 5.833 40 30 CKEBRO CCCCCCCCCCCCCC[NH2+]CCCC ZINC000059378491 520004923 /nfs/dbraw/zinc/00/49/23/520004923.db2.gz UJKKZYQQIARLRJ-UHFFFAOYSA-N 1 0 269.517 6.077 40 30 CKEBRO CCCCCCCCCCCCCCCC[NH2+]CCCC ZINC000059608280 567896808 /nfs/dbraw/zinc/89/68/08/567896808.db2.gz CIIWLJCMUBLEDR-UHFFFAOYSA-N 1 0 297.571 6.857 40 30 CKEBRO CCCCCCCCCCCCCC[NH2+]CC[C@@H](C)O ZINC000059660580 566952937 /nfs/dbraw/zinc/95/29/37/566952937.db2.gz UGXJCRVJODURNQ-GOSISDBHSA-N 1 0 285.516 5.048 40 30 CKEBRO CCCCCCCCCCCCCC[NH2+]CC[C@H](C)O ZINC000059660583 520006269 /nfs/dbraw/zinc/00/62/69/520006269.db2.gz UGXJCRVJODURNQ-SFHVURJKSA-N 1 0 285.516 5.048 40 30 CKEBRO CCCCCCCCCCCCCC[NH+]1CCCCC1 ZINC000059663534 567896841 /nfs/dbraw/zinc/89/68/41/567896841.db2.gz NNJUGUVAQFZIQM-UHFFFAOYSA-N 1 0 281.528 6.173 40 30 CKEBRO CCCCCCCCCCC[NH+]1CCCCCC1 ZINC000059663545 567896657 /nfs/dbraw/zinc/89/66/57/567896657.db2.gz VRGGECKZLKBKEM-UHFFFAOYSA-N 1 0 253.474 5.393 40 30 CKEBRO CCCCCCCCCCCCCCCC[NH+](CC)CC ZINC000059682039 519998906 /nfs/dbraw/zinc/99/89/06/519998906.db2.gz AVOKRHSASDONRL-UHFFFAOYSA-N 1 0 297.571 6.810 40 30 CKEBRO CCCCCCCCCCCCCCCCC[N+](C)(C)C ZINC000059691921 567896913 /nfs/dbraw/zinc/89/69/13/567896913.db2.gz KENBDIBVUKXMTB-UHFFFAOYSA-N 1 0 298.579 6.564 40 30 CKEBRO CCCCCCCCCCCC[NH+](CCCC)CCCC ZINC000060138518 567896835 /nfs/dbraw/zinc/89/68/35/567896835.db2.gz FTBKGTWNWSTGAY-UHFFFAOYSA-N 1 0 297.571 6.810 40 30 CKEBRO CCCCCCCCCCCCCCC[N+](C)(C)C ZINC000060138521 175636134 /nfs/dbraw/zinc/63/61/34/175636134.db2.gz FSWHKYOVBASSCG-UHFFFAOYSA-N 1 0 270.525 5.784 40 30 CKEBRO CCCCCCCC/C=C/CCCCCCCC[NH+](C)C ZINC000060154181 567896596 /nfs/dbraw/zinc/89/65/96/567896596.db2.gz DCNHQNGFLVPROM-VAWYXSNFSA-N 1 0 295.555 6.586 40 30 CKEBRO CCCCCCCCCCC[C@H]1CCC[C@@H](C)[NH2+]1 ZINC000073391014 566970927 /nfs/dbraw/zinc/97/09/27/566970927.db2.gz AYJGABFBAYKWDX-SJORKVTESA-N 1 0 253.474 5.438 40 30 CKEBRO CCCCCCCCCCCCCCCC[NH2+]C[C@@H](C)O ZINC000082045684 567906973 /nfs/dbraw/zinc/90/69/73/567906973.db2.gz PJJWFLQTCVHCIU-LJQANCHMSA-N 1 0 299.543 5.438 40 30 CKEBRO CCCCCCCCCCCCCCCC[NH2+]C[C@H](C)O ZINC000082045685 567906843 /nfs/dbraw/zinc/90/68/43/567906843.db2.gz PJJWFLQTCVHCIU-IBGZPJMESA-N 1 0 299.543 5.438 40 30 CKEBRO CCCCCCCCCCCCCCOCCC[NH3+] ZINC000084708270 570253047 /nfs/dbraw/zinc/25/30/47/570253047.db2.gz XIFDDGOEJJEZBQ-UHFFFAOYSA-N 1 0 271.489 5.053 40 30 CKEBRO CCCCCCCCCCCCCC[n+]1ccn(C)c1 ZINC000095713666 567909521 /nfs/dbraw/zinc/90/95/21/567909521.db2.gz BMKLRPQTYXVGNK-UHFFFAOYSA-N 1 0 279.492 5.014 40 30 CKEBRO CCCCCCCC/C=C\CCCCCCCC[NH+](C)C ZINC000095861387 185029418 /nfs/dbraw/zinc/02/94/18/185029418.db2.gz DCNHQNGFLVPROM-QXMHVHEDSA-N 1 0 295.555 6.586 40 30 CKEBRO CCCCCCCCCCCCCCSC(N)=[NH2+] ZINC000095902523 260557939 /nfs/dbraw/zinc/55/79/39/260557939.db2.gz ZFFFQLAKCJERMM-UHFFFAOYSA-N 1 0 272.502 5.314 40 30 CKEBRO CCCCCCCCC[N+](C)(C)CCCCCCCCC ZINC000097950288 528127546 /nfs/dbraw/zinc/12/75/46/528127546.db2.gz YPBRFSSYMIPHOO-UHFFFAOYSA-N 1 0 298.579 6.564 40 30 CKEBRO CCCCCCCCCCCCCCCCCC(N)=[NH2+] ZINC000097957366 528123876 /nfs/dbraw/zinc/12/38/76/528123876.db2.gz AAUVMHNVCYAQBT-UHFFFAOYSA-N 1 0 282.516 6.184 40 30 CKEBRO CCCCCCCCCC[C@@H](C[NH3+])CCCCCCCC ZINC000097972205 528126729 /nfs/dbraw/zinc/12/67/29/528126729.db2.gz VDNQHHBRKZQBPY-FQEVSTJZSA-N 1 0 297.571 6.843 40 30 CKEBRO CCCCCCCCCC[N@H+](C)CCCCCCCC ZINC000100057467 570257936 /nfs/dbraw/zinc/25/79/36/570257936.db2.gz CQFRPHDWUIZNOK-UHFFFAOYSA-N 1 0 283.544 6.419 40 30 CKEBRO CCCCCCCCCCCCCCCC[NH2+]CCCO ZINC000100074729 567912125 /nfs/dbraw/zinc/91/21/25/567912125.db2.gz MNUDVSZRVYIBDQ-UHFFFAOYSA-N 1 0 299.543 5.440 40 30 CKEBRO CCCCCCCCCCCC[NH2+]C1CCCCC1 ZINC000100074750 567912070 /nfs/dbraw/zinc/91/20/70/567912070.db2.gz RFCOOTZDCSCNPE-UHFFFAOYSA-N 1 0 267.501 5.830 40 30 CKEBRO CCCCCCCCCC[NH+](CCCC)CCCC ZINC000100075157 567912183 /nfs/dbraw/zinc/91/21/83/567912183.db2.gz IQSLPSKHVSSQOH-UHFFFAOYSA-N 1 0 269.517 6.029 40 30 CKEBRO CCCCCCCCC[NH+](CCCC)CCCC ZINC000100076318 567912053 /nfs/dbraw/zinc/91/20/53/567912053.db2.gz NHKNBZHSJIZXEI-UHFFFAOYSA-N 1 0 255.490 5.639 40 30 CKEBRO CCCCCCCCCCCCCC[NH+]1CCOCC1 ZINC000100076596 567912163 /nfs/dbraw/zinc/91/21/63/567912163.db2.gz JMJDXDJTXDRLAL-UHFFFAOYSA-N 1 0 283.500 5.020 40 30 CKEBRO CCCCCCCCCCCC[NH+](CCC)CCC ZINC000100076657 185704821 /nfs/dbraw/zinc/70/48/21/185704821.db2.gz JSSIRAZXLJEWTJ-UHFFFAOYSA-N 1 0 269.517 6.029 40 30 CKEBRO CCCCCCCCCC[C@H](C[NH3+])CCCCCCCC ZINC000100096802 567050424 /nfs/dbraw/zinc/05/04/24/567050424.db2.gz VDNQHHBRKZQBPY-HXUWFJFHSA-N 1 0 297.571 6.843 40 30 CKEBRO CCCCCCCCCCCCCCCC[C@H](O)C[NH3+] ZINC000100235200 185709022 /nfs/dbraw/zinc/70/90/22/185709022.db2.gz GVERIJPZBUHJMT-SFHVURJKSA-N 1 0 285.516 5.177 40 30 CKEBRO CCCCCCCCCCCCCCCC[C@@H](O)C[NH3+] ZINC000100235203 185708691 /nfs/dbraw/zinc/70/86/91/185708691.db2.gz GVERIJPZBUHJMT-GOSISDBHSA-N 1 0 285.516 5.177 40 30 CKEBRO CCCCCCCCCCCC[N+]1(C)CCCCC1 ZINC000100302972 567912870 /nfs/dbraw/zinc/91/28/70/567912870.db2.gz HLOSFNUKTPAIOO-UHFFFAOYSA-N 1 0 268.509 5.538 40 30 CKEBRO CCCCCCCCCCCC1=[NH+]CCCN1CCCC ZINC000100303096 567912857 /nfs/dbraw/zinc/91/28/57/567912857.db2.gz GWTSSYBZBMPGCS-UHFFFAOYSA-N 1 0 294.527 5.812 40 30 CKEBRO CCCCCCCCCCCCCCCC1=[NH+]CCN1 ZINC000100306268 519991336 /nfs/dbraw/zinc/99/13/36/519991336.db2.gz KSJKFYTZUCKVFT-UHFFFAOYSA-N 1 0 280.500 5.469 40 30 CKEBRO CCCCCCCCC([NH3+])CCCCCCCC ZINC000100688883 567913733 /nfs/dbraw/zinc/91/37/33/567913733.db2.gz XLHBQRJOHIHZGQ-UHFFFAOYSA-N 1 0 255.490 5.815 40 30 CKEBRO CCCCCCCCCCC[C@@H]([NH3+])c1ccccc1 ZINC000100688963 528125465 /nfs/dbraw/zinc/12/54/65/528125465.db2.gz DEJJVDGDQBHRBM-GOSISDBHSA-N 1 0 261.453 5.607 40 30 CKEBRO CCCCCCCCCCC[C@@H]([NH3+])c1ccc(C)cc1 ZINC000100688968 528125151 /nfs/dbraw/zinc/12/51/51/528125151.db2.gz MTEATTHFJDCQLP-LJQANCHMSA-N 1 0 275.480 5.916 40 30 CKEBRO CCCCCCCCCCC[C@@H](C)[NH2+]Cc1ccccc1 ZINC000100688972 528125410 /nfs/dbraw/zinc/12/54/10/528125410.db2.gz JUARPGXKJLXOCX-LJQANCHMSA-N 1 0 289.507 6.086 40 30 CKEBRO CCCCCCCCCCC[C@H](C)[NH2+]Cc1ccccc1 ZINC000100688974 528125468 /nfs/dbraw/zinc/12/54/68/528125468.db2.gz JUARPGXKJLXOCX-IBGZPJMESA-N 1 0 289.507 6.086 40 30 CKEBRO CCCCCCCCCCCC[NH2+]CCc1ccccc1 ZINC000100688977 528124917 /nfs/dbraw/zinc/12/49/17/528124917.db2.gz KKXPLPXCGLIJCT-UHFFFAOYSA-N 1 0 289.507 5.740 40 30 CKEBRO CCCCCCCCCCCC[NH2+]Cc1ccc(O)cc1 ZINC000100692395 528124586 /nfs/dbraw/zinc/12/45/86/528124586.db2.gz HLLWYXIHZYVTBD-UHFFFAOYSA-N 1 0 291.479 5.403 40 30 CKEBRO CCCCCCCC[C@@H]1C[N@H+](CCCCCC)CCO1 ZINC000100923431 567914082 /nfs/dbraw/zinc/91/40/82/567914082.db2.gz OGGSQMOBLXGIRQ-GOSISDBHSA-N 1 0 283.500 5.018 40 30 CKEBRO CCCCCCCC[C@H]1C[N@H+](CCCCCC)CCO1 ZINC000100923433 567914052 /nfs/dbraw/zinc/91/40/52/567914052.db2.gz OGGSQMOBLXGIRQ-SFHVURJKSA-N 1 0 283.500 5.018 40 30 CKEBRO CCCCCCCCCC[N@@H+]1CCO[C@H](CCCC)C1 ZINC000100923435 567914172 /nfs/dbraw/zinc/91/41/72/567914172.db2.gz YCYNWTKRLWRQRU-GOSISDBHSA-N 1 0 283.500 5.018 40 30 CKEBRO CCCCCCCCCC[N@@H+]1CCO[C@@H](CCCC)C1 ZINC000100923437 567914009 /nfs/dbraw/zinc/91/40/09/567914009.db2.gz YCYNWTKRLWRQRU-SFHVURJKSA-N 1 0 283.500 5.018 40 30 CKEBRO CCCCCCCCCCCC[N@@H+]1CCO[C@H](CC)C1 ZINC000100923447 567914198 /nfs/dbraw/zinc/91/41/98/567914198.db2.gz XZGVMGAHUKXLJT-GOSISDBHSA-N 1 0 283.500 5.018 40 30 CKEBRO CCCCCCCCCCCC[N@@H+]1CCO[C@@H](CC)C1 ZINC000100923450 567914183 /nfs/dbraw/zinc/91/41/83/567914183.db2.gz XZGVMGAHUKXLJT-SFHVURJKSA-N 1 0 283.500 5.018 40 30 CKEBRO CCCCCCCCCC[C@@H]1C[N@H+](CCCC)CCO1 ZINC000100923454 567914164 /nfs/dbraw/zinc/91/41/64/567914164.db2.gz KTPDUPBFKLHABD-GOSISDBHSA-N 1 0 283.500 5.018 40 30 CKEBRO CCCCCCCCCC[C@H]1C[N@H+](CCCC)CCO1 ZINC000100923455 567914012 /nfs/dbraw/zinc/91/40/12/567914012.db2.gz KTPDUPBFKLHABD-SFHVURJKSA-N 1 0 283.500 5.018 40 30 CKEBRO CCCCCCCC[N@@H+]1CCO[C@H](CCCCCC)C1 ZINC000100923459 567914101 /nfs/dbraw/zinc/91/41/01/567914101.db2.gz OHGNSZFVIFRNQZ-GOSISDBHSA-N 1 0 283.500 5.018 40 30 CKEBRO CCCCCCCC[N@@H+]1CCO[C@@H](CCCCCC)C1 ZINC000100923460 567914017 /nfs/dbraw/zinc/91/40/17/567914017.db2.gz OHGNSZFVIFRNQZ-SFHVURJKSA-N 1 0 283.500 5.018 40 30 CKEBRO CCCCCCCCCC[C@@H](/C=N\O)[NH2+]C1CCCCC1 ZINC000100932007 567914075 /nfs/dbraw/zinc/91/40/75/567914075.db2.gz RZBPLZSYHDJWMK-ORKPOYISSA-N 1 0 296.499 5.268 40 30 CKEBRO CCCCCCCCCC[C@H](/C=N\O)[NH2+]C1CCCCC1 ZINC000100932010 520025225 /nfs/dbraw/zinc/02/52/25/520025225.db2.gz RZBPLZSYHDJWMK-UGDGIKRESA-N 1 0 296.499 5.268 40 30 CKEBRO CCCCCCCCCCCCOCC[NH+]1CCCCC1 ZINC000100932604 520011338 /nfs/dbraw/zinc/01/13/38/520011338.db2.gz GKGGYKPAMRQMRE-UHFFFAOYSA-N 1 0 297.527 5.410 40 30 CKEBRO CCCCCCCCC[NH+](C)CCCCCCCCC ZINC000103008383 185802970 /nfs/dbraw/zinc/80/29/70/185802970.db2.gz IITLRKXIQJEWFI-UHFFFAOYSA-N 1 0 283.544 6.419 40 30 CKEBRO C#CC[N+](CCCC)(CCCC)CCCCCCCC ZINC000103013879 570260644 /nfs/dbraw/zinc/26/06/44/570260644.db2.gz GZIRWULTFYZLJK-UHFFFAOYSA-N 1 0 280.520 5.397 40 30 CKEBRO CCCCCCC[NH+](CCCC)CCCCCCC ZINC000103014741 520051880 /nfs/dbraw/zinc/05/18/80/520051880.db2.gz WXGWZQOEPRJHDB-UHFFFAOYSA-N 1 0 269.517 6.029 40 30 CKEBRO CCCCCCCCCCC[C@H](c1ccccc1)[NH+](C)C ZINC000104079924 567915879 /nfs/dbraw/zinc/91/58/79/567915879.db2.gz JOMMTYCHJMELMQ-HXUWFJFHSA-N 1 0 289.507 6.210 40 30 CKEBRO CCCCCCCCCCCCCCC1=[NH+]CCN1 ZINC000104129364 567916069 /nfs/dbraw/zinc/91/60/69/567916069.db2.gz BDIFMWBZFFSZAA-UHFFFAOYSA-N 1 0 266.473 5.079 40 30 CKEBRO CCCCCCCCCCCCCCCCC1=[NH+]CCN1 ZINC000104129366 567916028 /nfs/dbraw/zinc/91/60/28/567916028.db2.gz YCXSOFSFOLMPHV-UHFFFAOYSA-N 1 0 294.527 5.860 40 30 CKEBRO c1ccc([C@@H]2Cc3ccccc3/C2=[NH+]\C2CCCCC2)cc1 ZINC000104136011 567916097 /nfs/dbraw/zinc/91/60/97/567916097.db2.gz AKMYNJLWHQZXQF-VSRNGQBXSA-N 1 0 289.422 5.148 40 30 CKEBRO c1ccc([C@H]2Cc3ccccc3/C2=[NH+]/C2CCCCC2)cc1 ZINC000104136019 567916034 /nfs/dbraw/zinc/91/60/34/567916034.db2.gz AKMYNJLWHQZXQF-VWKSNAFDSA-N 1 0 289.422 5.148 40 30 CKEBRO CCCCCCCC[C@H]1[NH2+][C@H]1CCCCCCCC ZINC000104156498 567916188 /nfs/dbraw/zinc/91/61/88/567916188.db2.gz KUFBWADZXJUZBU-HDICACEKSA-N 1 0 267.501 5.828 40 30 CKEBRO CCCCCCCC[C@@H]1[NH2+][C@H]1CCCCCCCC ZINC000104156503 567916213 /nfs/dbraw/zinc/91/62/13/567916213.db2.gz KUFBWADZXJUZBU-ROUUACIJSA-N 1 0 267.501 5.828 40 30 CKEBRO CCCCCCCC[C@H]1[NH2+][C@@H]1CCCCCCCC ZINC000104156507 528132603 /nfs/dbraw/zinc/13/26/03/528132603.db2.gz KUFBWADZXJUZBU-QZTJIDSGSA-N 1 0 267.501 5.828 40 30 CKEBRO CCCCCCCCCCCC[N+]1(CC)[C@H](C)CC[C@@H]1C ZINC000104177234 567916258 /nfs/dbraw/zinc/91/62/58/567916258.db2.gz PKZAAFWCLLOMHG-WCRBZPEASA-N 1 0 296.563 6.315 40 30 CKEBRO CCCCCCCCCCCC[N+]1(CC)[C@@H](C)CC[C@@H]1C ZINC000104177237 567916197 /nfs/dbraw/zinc/91/61/97/567916197.db2.gz PKZAAFWCLLOMHG-PMACEKPBSA-N 1 0 296.563 6.315 40 30 CKEBRO CCCCCCCCCCCC[N+]1(CC)[C@H](C)CC[C@H]1C ZINC000104177241 567916181 /nfs/dbraw/zinc/91/61/81/567916181.db2.gz PKZAAFWCLLOMHG-WOJBJXKFSA-N 1 0 296.563 6.315 40 30 CKEBRO CCCCCCCC[N+](CCCC)(CCCC)CCCC ZINC000104180625 528132934 /nfs/dbraw/zinc/13/29/34/528132934.db2.gz VMJGCUPCIRNLPY-UHFFFAOYSA-N 1 0 298.579 6.564 40 30 CKEBRO CCCCCCCCCCCCCC[NH+]1CCSCC1 ZINC000104190156 567916354 /nfs/dbraw/zinc/91/63/54/567916354.db2.gz HRORAWWYWNKMTI-UHFFFAOYSA-N 1 0 299.568 5.736 40 30 CKEBRO CCCCCCCCCCCC[N@@H+]1CCC[C@H](C)C1 ZINC000104191073 567916371 /nfs/dbraw/zinc/91/63/71/567916371.db2.gz UZWJYXOTRCVFQE-SFHVURJKSA-N 1 0 267.501 5.639 40 30 CKEBRO CCCCCCCCCCCC[N@@H+]1CCC[C@@H](C)C1 ZINC000104191075 567916406 /nfs/dbraw/zinc/91/64/06/567916406.db2.gz UZWJYXOTRCVFQE-GOSISDBHSA-N 1 0 267.501 5.639 40 30 CKEBRO CCCCCCCCCCCCSC[NH+](CC)CC ZINC000104205584 567916346 /nfs/dbraw/zinc/91/63/46/567916346.db2.gz TVUCKKYOHJETKQ-UHFFFAOYSA-N 1 0 287.557 5.940 40 30 CKEBRO CCCCCCCCCC[N+]1(C)C[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1 ZINC000104226122 567916417 /nfs/dbraw/zinc/91/64/17/567916417.db2.gz IRDIDNLCIMBWOM-JUJYPNOZSA-N 1 0 290.515 5.026 40 30 CKEBRO CCCCCCCCCC[N+]1(C)C[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1 ZINC000104226125 567916411 /nfs/dbraw/zinc/91/64/11/567916411.db2.gz IRDIDNLCIMBWOM-MLVLIFOTSA-N 1 0 290.515 5.026 40 30 CKEBRO CCCCCCCCCCCCCCCC1=[NH+]CCN1C ZINC000104272103 519990934 /nfs/dbraw/zinc/99/09/34/519990934.db2.gz CWPLKSRFYARTNU-UHFFFAOYSA-N 1 0 294.527 5.812 40 30 CKEBRO CCC[C@@H](C)/C(=[NH+]/c1ccc(Cl)c(Cl)c1)N(C)C ZINC000104355313 567916839 /nfs/dbraw/zinc/91/68/39/567916839.db2.gz MICHKAJGIMUFNA-BXWLNTHASA-N 1 0 287.234 5.021 40 30 CKEBRO CCC[C@H](C)/C(=[NH+]/c1ccc(Cl)c(Cl)c1)N(C)C ZINC000104355320 567916812 /nfs/dbraw/zinc/91/68/12/567916812.db2.gz MICHKAJGIMUFNA-PXAAABLISA-N 1 0 287.234 5.021 40 30 CKEBRO CC1=C/C(=[NH+]/[C@H]2C[C@@H](C)CC(C)(C)C2)CC(C)(C)C1 ZINC000104359718 185982140 /nfs/dbraw/zinc/98/21/40/185982140.db2.gz MXMBEEGCFXGYPY-IDXPQSBVSA-N 1 0 261.453 5.409 40 30 CKEBRO CC1=C/C(=[NH+]/[C@H]2C[C@H](C)CC(C)(C)C2)CC(C)(C)C1 ZINC000104359724 185982178 /nfs/dbraw/zinc/98/21/78/185982178.db2.gz MXMBEEGCFXGYPY-VXZYYSFCSA-N 1 0 261.453 5.409 40 30 CKEBRO CCCCCCCCCC[N+]1(C)C[C@@H]2CCCC[C@@H]2C1 ZINC000104360852 567916708 /nfs/dbraw/zinc/91/67/08/567916708.db2.gz FWUGUWWARQCCAV-YOFSQIOKSA-N 1 0 280.520 5.394 40 30 CKEBRO CCCCCCCCCCCCCCCC[NH2+][C@@H](C)CC ZINC000104363781 567916698 /nfs/dbraw/zinc/91/66/98/567916698.db2.gz SSBQFQCKSWAFNU-FQEVSTJZSA-N 1 0 297.571 6.856 40 30 CKEBRO CCCCCCCCCCCCCCCC[NH2+][C@H](C)CC ZINC000104363784 567916755 /nfs/dbraw/zinc/91/67/55/567916755.db2.gz SSBQFQCKSWAFNU-HXUWFJFHSA-N 1 0 297.571 6.856 40 30 CKEBRO CCCCCCCCCC[N@H+]1C[C@@H]2CCCC[C@@H]2C1 ZINC000104363878 567916768 /nfs/dbraw/zinc/91/67/68/567916768.db2.gz IUGJCMRSMFVGHE-HDICACEKSA-N 1 0 265.485 5.249 40 30 CKEBRO CCCCCCCCCC[N+]1(C)C[C@@H]2CC=CC[C@@H]2C1 ZINC000104366217 567916715 /nfs/dbraw/zinc/91/67/15/567916715.db2.gz QNUCBGSNQVEKFM-YOFSQIOKSA-N 1 0 278.504 5.170 40 30 CKEBRO CCCCCCCCCC[N@H+]1C[C@@H]2CC=CC[C@@H]2C1 ZINC000104373943 567916843 /nfs/dbraw/zinc/91/68/43/567916843.db2.gz OPIUBYGPOHBWMU-HDICACEKSA-N 1 0 263.469 5.025 40 30 CKEBRO CCCCCC[P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C ZINC000105022038 186038545 /nfs/dbraw/zinc/03/85/45/186038545.db2.gz RTYXCGFATRRYHF-UHFFFAOYSA-N 1 0 287.492 6.980 40 30 CKEBRO CCCCCCCC[NH2+]C/C=C/c1ccc(Cl)cc1 ZINC000105346691 528130562 /nfs/dbraw/zinc/13/05/62/528130562.db2.gz BIRVUNPIVOPJGB-CMDGGOBGSA-N 1 0 279.855 5.303 40 30 CKEBRO CCCC[P+](CCCC)(CCCC)CC(C)(C)C ZINC000140759773 567096305 /nfs/dbraw/zinc/09/63/05/567096305.db2.gz XKYSQUMKOFGTID-UHFFFAOYSA-N 1 0 273.465 6.450 40 30 CKEBRO CCCCCCCC[Si](C(C)C)(C(C)C)[NH+](C)C ZINC000195782349 567011621 /nfs/dbraw/zinc/01/16/21/567011621.db2.gz KWIDFNSKSFZDPV-UHFFFAOYSA-N 1 0 271.565 5.674 40 30 CKEBRO CCCCCCCCCCCC[C@@H](C)C[C@@H](C[NH3+])N(C)C ZINC000228970271 570251989 /nfs/dbraw/zinc/25/19/89/570251989.db2.gz OGKFOZYEYIRZNK-MOPGFXCFSA-N 1 0 298.559 5.213 40 30 CKEBRO CCCCCCCCCCCC[C@H](C)C[C@@H](C[NH3+])N(C)C ZINC000228970284 567906602 /nfs/dbraw/zinc/90/66/02/567906602.db2.gz OGKFOZYEYIRZNK-OALUTQOASA-N 1 0 298.559 5.213 40 30 CKEBRO CCCCCCCCCCCC[C@@H](C)C[C@H](C[NH3+])N(C)C ZINC000228970296 567906521 /nfs/dbraw/zinc/90/65/21/567906521.db2.gz OGKFOZYEYIRZNK-RTBURBONSA-N 1 0 298.559 5.213 40 30 CKEBRO CCCCCCCCCCCC[C@H](C)C[C@H](C[NH3+])N(C)C ZINC000228970309 567906677 /nfs/dbraw/zinc/90/66/77/567906677.db2.gz OGKFOZYEYIRZNK-RBUKOAKNSA-N 1 0 298.559 5.213 40 30 CKEBRO CCCC[P+](CCCC)(C(C)(C)C)C(C)(C)C ZINC000261828194 567101781 /nfs/dbraw/zinc/10/17/81/567101781.db2.gz FJIBKHMSRNVBKU-UHFFFAOYSA-N 1 0 259.438 6.201 40 30 CKEBRO