smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(-c2noc([C@@H]3C[C@@H](O)C[N@H+]3Cc3cn(C)c4ccccc34)n2)cc1F ZINC000015674340 291256974 /nfs/dbraw/zinc/25/69/74/291256974.db2.gz UQKRPDSOAOJACL-UTKZUKDTSA-N 1 1 406.461 3.984 10 0 HHAEMO Cc1ccc(-c2noc([C@@H]3C[C@@H](O)C[N@@H+]3Cc3cn(C)c4ccccc34)n2)cc1F ZINC000015674340 291256977 /nfs/dbraw/zinc/25/69/77/291256977.db2.gz UQKRPDSOAOJACL-UTKZUKDTSA-N 1 1 406.461 3.984 10 0 HHAEMO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)N3CCN(C)CC3)co2)[C@H](C)C(C)C)c1 ZINC000036065564 569085850 /nfs/dbraw/zinc/08/58/50/569085850.db2.gz YPUMHYIQZAFNEA-HXUWFJFHSA-N 1 1 412.578 3.726 10 0 HHAEMO Cc1ccc(C)c(C[N@H+](Cc2nc(C(=O)N3CCN(C)CC3)co2)[C@H](C)C(C)C)c1 ZINC000036065564 569085851 /nfs/dbraw/zinc/08/58/51/569085851.db2.gz YPUMHYIQZAFNEA-HXUWFJFHSA-N 1 1 412.578 3.726 10 0 HHAEMO CC(C)OC[C@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146096 569098623 /nfs/dbraw/zinc/09/86/23/569098623.db2.gz PKJDHATUHDGHHG-YADHBBJMSA-N 1 1 418.484 3.746 10 0 HHAEMO CC(C)OC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(I)cc1)[N@H+]2C ZINC000005760794 560202954 /nfs/dbraw/zinc/20/29/54/560202954.db2.gz ZAQLTGAFVMGUMB-HZMVEIRTSA-N 1 1 413.299 3.809 10 0 in-vitro HHAEMO CC[C@@H](C)[N@H+](Cc1ccc(OC)c(OC)c1)C[C@@H](O)COc1ccc(OC)cc1 ZINC000104971815 560858703 /nfs/dbraw/zinc/85/87/03/560858703.db2.gz UQLCCVFNIWPERL-IEBWSBKVSA-N 1 1 403.519 3.753 10 0 HHAEMO CC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)N2CC[NH+](C3CCCC3)CC2)c1C ZINC000020761098 568642103 /nfs/dbraw/zinc/64/21/03/568642103.db2.gz VOWUVMZXROQBKM-UHFFFAOYSA-N 1 1 411.521 3.892 10 0 HHAEMO Cc1c2cc(CNC(=O)C[C@@H]3CN(C)CC[N@H+]3C)ccc2[nH]c1-c1ccccc1F ZINC000043154235 525951105 /nfs/dbraw/zinc/95/11/05/525951105.db2.gz VZZIQFSVKOXMNT-GOSISDBHSA-N 1 1 408.521 3.535 10 0 HHAEMO Cc1c2cc(CNC(=O)C[C@@H]3C[N@@H+](C)CCN3C)ccc2[nH]c1-c1ccccc1F ZINC000043154235 525951112 /nfs/dbraw/zinc/95/11/12/525951112.db2.gz VZZIQFSVKOXMNT-GOSISDBHSA-N 1 1 408.521 3.535 10 0 HHAEMO Cc1c2cc(CNC(=O)C[C@@H]3C[N@H+](C)CCN3C)ccc2[nH]c1-c1ccccc1F ZINC000043154235 525951121 /nfs/dbraw/zinc/95/11/21/525951121.db2.gz VZZIQFSVKOXMNT-GOSISDBHSA-N 1 1 408.521 3.535 10 0 HHAEMO O[C@@H](COc1cccc(CNCc2ccc(F)c(F)c2)c1)C[NH+]1CCCCCC1 ZINC000012029325 558310970 /nfs/dbraw/zinc/31/09/70/558310970.db2.gz BRVMBBMTQOPUPB-HXUWFJFHSA-N 1 1 404.501 3.870 10 0 HHAEMO CC(C)OC[C@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104983696 560858928 /nfs/dbraw/zinc/85/89/28/560858928.db2.gz PKJDHATUHDGHHG-FGZHOGPDSA-N 1 1 418.484 3.746 10 0 HHAEMO O=C(NC1CC1)c1cn(CC[C@H]2CCCC[N@@H+]2Cc2ccccc2C(F)(F)F)nn1 ZINC000012455877 568753711 /nfs/dbraw/zinc/75/37/11/568753711.db2.gz FLDOVAQUPFADFO-QGZVFWFLSA-N 1 1 421.467 3.634 10 0 HHAEMO C[C@H]1CCCC[N@H+]1CCNC(=O)c1ncoc1-c1ccccc1C(=O)N1CCCCC1 ZINC000035460770 569038175 /nfs/dbraw/zinc/03/81/75/569038175.db2.gz BOIALFKIJBAZAU-SFHVURJKSA-N 1 1 424.545 3.572 10 0 HHAEMO C[C@@H]1CCCC[N@H+]1CCNC(=O)c1ncoc1-c1ccccc1C(=O)N1CCCCC1 ZINC000035460767 569038191 /nfs/dbraw/zinc/03/81/91/569038191.db2.gz BOIALFKIJBAZAU-GOSISDBHSA-N 1 1 424.545 3.572 10 0 HHAEMO Cc1ccc(-c2cc(C(=O)N3CCC[C@@H]([N@@H+](C)CCc4ccccn4)C3)[nH]n2)s1 ZINC000011664631 558268271 /nfs/dbraw/zinc/26/82/71/558268271.db2.gz BHELGZQHEJFYLK-GOSISDBHSA-N 1 1 409.559 3.621 10 0 HHAEMO Cc1ccc(-c2cc(C(=O)N3CCC[C@@H]([N@H+](C)CCc4ccccn4)C3)n[nH]2)s1 ZINC000011664631 558268275 /nfs/dbraw/zinc/26/82/75/558268275.db2.gz BHELGZQHEJFYLK-GOSISDBHSA-N 1 1 409.559 3.621 10 0 HHAEMO Cc1ccc(-c2cc(C(=O)N3CCC[C@@H]([N@@H+](C)CCc4ccccn4)C3)n[nH]2)s1 ZINC000011664631 558268278 /nfs/dbraw/zinc/26/82/78/558268278.db2.gz BHELGZQHEJFYLK-GOSISDBHSA-N 1 1 409.559 3.621 10 0 HHAEMO c1c(CC2([NH2+]Cc3cnc4ccccc4c3)COC2)noc1COc1ccccc1 ZINC000072321940 560076428 /nfs/dbraw/zinc/07/64/28/560076428.db2.gz OCEREZJCSOAZAB-UHFFFAOYSA-N 1 1 401.466 3.903 10 0 biogenic HHAEMO COc1cc2c(cc1OC)C[N@H+]1CC[C@H](NC(=O)c3cc4ccccc4o3)C[C@@H]1C2 ZINC000002576159 568931573 /nfs/dbraw/zinc/93/15/73/568931573.db2.gz QTZLEYMNJDXQRD-OALUTQOASA-N 1 1 406.482 3.769 10 0 HHAEMO COc1cc2c(cc1OC)C[N@H+]1CC[C@@H](NC(=O)c3cc4ccccc4o3)C[C@H]1C2 ZINC000000597789 569032831 /nfs/dbraw/zinc/03/28/31/569032831.db2.gz QTZLEYMNJDXQRD-RTBURBONSA-N 1 1 406.482 3.769 10 0 HHAEMO COc1cc(CNCCC[NH2+]CCO)ccc1OCc1ccc(Cl)cc1Cl ZINC000013732788 558587238 /nfs/dbraw/zinc/58/72/38/558587238.db2.gz IDCFKKDHMCXONA-UHFFFAOYSA-N 1 1 413.345 3.643 10 0 HHAEMO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)N3CCN(C)CC3)co2)[C@@H](C)C(C)C)c1 ZINC000036065563 569085864 /nfs/dbraw/zinc/08/58/64/569085864.db2.gz YPUMHYIQZAFNEA-FQEVSTJZSA-N 1 1 412.578 3.726 10 0 HHAEMO Cc1ccc(C)c(C[N@H+](Cc2nc(C(=O)N3CCN(C)CC3)co2)[C@@H](C)C(C)C)c1 ZINC000036065563 569085866 /nfs/dbraw/zinc/08/58/66/569085866.db2.gz YPUMHYIQZAFNEA-FQEVSTJZSA-N 1 1 412.578 3.726 10 0 HHAEMO CCN(CC)C(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036250117 569119228 /nfs/dbraw/zinc/11/92/28/569119228.db2.gz ZYAOYQUDPNDGGT-HXUWFJFHSA-N 1 1 405.970 3.525 10 0 HHAEMO CCC[NH+]1CCN(C(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3C2CC2)CC1 ZINC000065241466 569204221 /nfs/dbraw/zinc/20/42/21/569204221.db2.gz XLQZRUWJZKJQNG-UHFFFAOYSA-N 1 1 422.554 3.523 10 0 HHAEMO O=C1N(C2Cc3ccccc3C2)C[C@@H]2C[C@@H](c3cccn3-c3cccnc3)[N@H+]3CCC[C@@]123 ZINC000014981158 558691606 /nfs/dbraw/zinc/69/16/06/558691606.db2.gz BQDYVKBBHIKWQO-NOOLENRPSA-N 1 1 424.548 3.778 10 0 HHAEMO Cc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)C[N@H+](C[C@H](C)O)C(C)C)c1 ZINC000248025465 559259995 /nfs/dbraw/zinc/25/99/95/559259995.db2.gz NZFDXCJNOZNJFR-GHTZIAJQSA-N 1 1 416.587 3.653 10 0 HHAEMO Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@H+](C[C@@H](C)O)C(C)C)c1 ZINC000036309464 569129962 /nfs/dbraw/zinc/12/99/62/569129962.db2.gz NZFDXCJNOZNJFR-NQIIRXRSSA-N 1 1 416.587 3.653 10 0 HHAEMO COc1ccc(Nc2cc(C)[nH+]c(N3CCN(C(=O)Nc4ccccc4)CC3)n2)cc1 ZINC000015825061 571264376 /nfs/dbraw/zinc/26/43/76/571264376.db2.gz MKKHHWAQTMNBMI-UHFFFAOYSA-N 1 1 418.501 3.891 10 0 HHAEMO CC[C@@H](C)[N@H+]1CCc2c(c(C(=O)NCc3ccccn3)nn2CCc2ccccc2)C1 ZINC000014733263 962563357 /nfs/dbraw/zinc/56/33/57/962563357.db2.gz OVYYARXZPMBPKT-LJQANCHMSA-N 1 1 417.557 3.607 10 0 HHAEMO C[C@H]1C[N@@H+](CCC(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)Cc2ccccc2O1 ZINC000039364935 966492205 /nfs/dbraw/zinc/49/22/05/966492205.db2.gz YBYYNOVPGPMZQP-ICSRJNTNSA-N 1 1 418.541 3.942 10 0 HHAEMO COc1ccccc1CCN1C(=O)CC[C@@H]2C[N@@H+](C3Cc4ccccc4C3)CC[C@@H]21 ZINC000012217358 558354337 /nfs/dbraw/zinc/35/43/37/558354337.db2.gz OJESSZXODPNXQQ-VWNXMTODSA-N 1 1 404.554 3.718 10 0 HHAEMO Cc1ccsc1C(=O)[C@H]1CCC[N@H+](Cc2c(C)n(C)n(-c3ccccc3)c2=O)C1 ZINC000020211419 568594382 /nfs/dbraw/zinc/59/43/82/568594382.db2.gz VVMWDXCBMMIIKH-SFHVURJKSA-N 1 1 409.555 3.949 10 0 HHAEMO CCN1CC[NH+](CCCNC(=O)c2cc3c(s2)c2ccccc2nc3Cl)CC1 ZINC000020286139 568596982 /nfs/dbraw/zinc/59/69/82/568596982.db2.gz PFRLLHCUYFKAJE-UHFFFAOYSA-N 1 1 416.978 3.860 10 0 HHAEMO CCN(C)C(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1 ZINC000036310956 569132090 /nfs/dbraw/zinc/13/20/90/569132090.db2.gz CAENWUWFKADXJE-QFIPXVFZSA-N 1 1 414.594 3.997 10 0 HHAEMO COc1cc(CNCC[NH+](C)C)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873894 558418341 /nfs/dbraw/zinc/41/83/41/558418341.db2.gz JRFQUOPRPOPVDJ-UHFFFAOYSA-N 1 1 407.352 3.996 10 0 HHAEMO CCC(=O)N[C@H](C)[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccc(OC)cc1 ZINC000035805525 569060618 /nfs/dbraw/zinc/06/06/18/569060618.db2.gz QGBJIWUQFQAQJW-GYCJOSAFSA-N 1 1 412.530 3.727 10 0 HHAEMO CCC(=O)N[C@H](C)[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccc(OC)cc1 ZINC000035805525 569060619 /nfs/dbraw/zinc/06/06/19/569060619.db2.gz QGBJIWUQFQAQJW-GYCJOSAFSA-N 1 1 412.530 3.727 10 0 HHAEMO NC(=O)c1c[nH]nc1[C@@H]1CCC[N@H+](Cc2csc(-c3ccc4c(c3)OCO4)n2)C1 ZINC000328608548 569419627 /nfs/dbraw/zinc/41/96/27/569419627.db2.gz ZNVXCLNQVIZSHR-CYBMUJFWSA-N 1 1 411.487 3.525 10 0 HHAEMO NC(=O)c1c[nH]nc1[C@@H]1CCC[N@@H+](Cc2csc(-c3ccc4c(c3)OCO4)n2)C1 ZINC000328608548 569419628 /nfs/dbraw/zinc/41/96/28/569419628.db2.gz ZNVXCLNQVIZSHR-CYBMUJFWSA-N 1 1 411.487 3.525 10 0 HHAEMO O=C(COc1ccccc1)Nc1ccc(N2CCC[N@@H+](Cc3ccccc3)CC2)nc1 ZINC000034681986 571313583 /nfs/dbraw/zinc/31/35/83/571313583.db2.gz UYRWAVOYPNEHRA-UHFFFAOYSA-N 1 1 416.525 3.811 10 0 HHAEMO COc1cccc(N2C[C@@H]3C[C@@H](c4ccc5nsnc5c4)[N@H+]4CCC[C@@]34C2=O)c1 ZINC000012719110 558456370 /nfs/dbraw/zinc/45/63/70/558456370.db2.gz YLSJXYKJYMFOOI-LVWPNOBMSA-N 1 1 406.511 3.642 10 0 HHAEMO COc1cc(CNCCC[NH2+]CCO)ccc1OCc1c(Cl)cccc1Cl ZINC000013733085 558587544 /nfs/dbraw/zinc/58/75/44/558587544.db2.gz FVJPPUJAYJCXLY-UHFFFAOYSA-N 1 1 413.345 3.643 10 0 HHAEMO CCOC1(c2nc([C@H]3CCCO3)no2)CC[NH+](Cc2cccc(C(C)C)n2)CC1 ZINC000583615212 560776016 /nfs/dbraw/zinc/77/60/16/560776016.db2.gz WWNDMRNBOPTRCY-LJQANCHMSA-N 1 1 400.523 3.967 10 0 HHAEMO O=C(NC1CC1)c1cn(CC[C@@H]2CCCC[N@@H+]2Cc2ccccc2C(F)(F)F)nn1 ZINC000012455879 568753721 /nfs/dbraw/zinc/75/37/21/568753721.db2.gz FLDOVAQUPFADFO-KRWDZBQOSA-N 1 1 421.467 3.634 10 0 HHAEMO CCCN(C)C(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)[C@@H](CC)c2ccccc2)CC1 ZINC000036250794 571313854 /nfs/dbraw/zinc/31/38/54/571313854.db2.gz PPQBVIUSJZPDRM-XZOQPEGZSA-N 1 1 413.606 3.752 10 0 HHAEMO Cc1ccsc1C[N@@H+]1CCc2nc(N3CCN(c4ccc(F)cc4)CC3)ncc2C1 ZINC000021640423 571315011 /nfs/dbraw/zinc/31/50/11/571315011.db2.gz ULADSFDOVPXHJW-UHFFFAOYSA-N 1 1 423.561 3.871 10 0 HHAEMO Cc1ccsc1C[N@H+]1CCc2nc(N3CCN(c4ccc(F)cc4)CC3)ncc2C1 ZINC000021640423 571315012 /nfs/dbraw/zinc/31/50/12/571315012.db2.gz ULADSFDOVPXHJW-UHFFFAOYSA-N 1 1 423.561 3.871 10 0 HHAEMO CCNC(=O)c1cn(-c2ccccc2)nc1[C@H]1CCC[N@@H+](C[C@H](O)c2ccccc2)C1 ZINC000583623640 560776552 /nfs/dbraw/zinc/77/65/52/560776552.db2.gz FZUBTUAAHAMJTP-REWPJTCUSA-N 1 1 418.541 3.535 10 0 HHAEMO COc1cc2c(cc1OC)C[N@H+]1CC[C@@H](NC(=O)c3cc4ccccc4o3)C[C@@H]1C2 ZINC000000587411 569032879 /nfs/dbraw/zinc/03/28/79/569032879.db2.gz QTZLEYMNJDXQRD-MOPGFXCFSA-N 1 1 406.482 3.769 10 0 HHAEMO CC(C)OC[C@H](O)C[N@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146396 569098795 /nfs/dbraw/zinc/09/87/95/569098795.db2.gz NRYWEGALZJQLJM-YADHBBJMSA-N 1 1 418.484 3.746 10 0 HHAEMO COc1cc(CNCCC[NH2+]CCO)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000013733093 558587638 /nfs/dbraw/zinc/58/76/38/558587638.db2.gz YLJFHQIBXKHRGM-UHFFFAOYSA-N 1 1 413.345 3.643 10 0 HHAEMO CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1ccccc1F ZINC000052596132 558860609 /nfs/dbraw/zinc/86/06/09/558860609.db2.gz HVLQWRWIJAMJSK-JXFKEZNVSA-N 1 1 412.534 3.962 10 0 HHAEMO CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1ccccc1F ZINC000052596132 558860611 /nfs/dbraw/zinc/86/06/11/558860611.db2.gz HVLQWRWIJAMJSK-JXFKEZNVSA-N 1 1 412.534 3.962 10 0 HHAEMO COCc1cc([C@@H]2C[C@H]3CN(c4cccc(OC)c4)C(=O)[C@]34CCC[N@@H+]24)ccc1OC ZINC000014976290 568505849 /nfs/dbraw/zinc/50/58/49/568505849.db2.gz UMITYNODAYRZOE-JTJYXVOQSA-N 1 1 422.525 3.793 10 0 HHAEMO Cc1ccsc1C(=O)[C@@H]1CCC[N@H+](Cc2c(C)n(C)n(-c3ccccc3)c2=O)C1 ZINC000020211416 568594405 /nfs/dbraw/zinc/59/44/05/568594405.db2.gz VVMWDXCBMMIIKH-GOSISDBHSA-N 1 1 409.555 3.949 10 0 HHAEMO CC(C)OC[C@H](O)C[N@H+](Cc1cccc(F)c1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104983968 560858931 /nfs/dbraw/zinc/85/89/31/560858931.db2.gz NRYWEGALZJQLJM-FGZHOGPDSA-N 1 1 418.484 3.746 10 0 HHAEMO CC[NH+]1CCN(C(=O)Cn2ccc3c2ccnc3SCc2ccc(F)cc2)CC1 ZINC000033298581 571316084 /nfs/dbraw/zinc/31/60/84/571316084.db2.gz NOYQEHGIKXDDQE-UHFFFAOYSA-N 1 1 412.534 3.632 10 0 HHAEMO C[C@@H]1C[N@@H+](CCC(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)Cc2ccccc2O1 ZINC000039364933 966492437 /nfs/dbraw/zinc/49/24/37/966492437.db2.gz YBYYNOVPGPMZQP-QUCCMNQESA-N 1 1 418.541 3.942 10 0 HHAEMO COCCNC(=O)[C@@H]1C[C@H](c2ccc(F)c(C)c2)C[N@@H+](Cc2ccc(F)cc2)C1 ZINC000034716621 557430123 /nfs/dbraw/zinc/43/01/23/557430123.db2.gz SQWMDPAATFBRAD-VQTJNVASSA-N 1 1 402.485 3.642 10 0 HHAEMO C/C(=C\c1ccccc1)C[N@H+]1C[C@@H](Sc2nccc(C)n2)C[C@H]1C(=O)NC(C)C ZINC000011813006 558277740 /nfs/dbraw/zinc/27/77/40/558277740.db2.gz JREXFUAPOBBTIE-KXCYRINISA-N 1 1 410.587 3.948 10 0 HHAEMO C/C(=C\c1ccccc1)C[N@@H+]1C[C@@H](Sc2nccc(C)n2)C[C@H]1C(=O)NC(C)C ZINC000011813006 558277741 /nfs/dbraw/zinc/27/77/41/558277741.db2.gz JREXFUAPOBBTIE-KXCYRINISA-N 1 1 410.587 3.948 10 0 HHAEMO COc1cc2c(cc1OC)[C@@H]1C[C@H](OC(=O)[C@H](N)C(C)C)[C@@H](CC(C)C)C[N@@H+]1CC2 ZINC000197586718 568500832 /nfs/dbraw/zinc/50/08/32/568500832.db2.gz GEJDGVNQKABXKG-QUZFRVLNSA-N 1 1 418.578 3.564 10 0 HHAEMO COc1cc2c(cc1OC)[C@@H]1C[C@H](OC(=O)[C@H](N)C(C)C)[C@@H](CC(C)C)C[N@H+]1CC2 ZINC000197586718 568500833 /nfs/dbraw/zinc/50/08/33/568500833.db2.gz GEJDGVNQKABXKG-QUZFRVLNSA-N 1 1 418.578 3.564 10 0 HHAEMO COc1ccc(C[N@@H+]2CCc3nc(Nc4ccccc4F)ncc3C2)c(OC)c1OC ZINC000021038856 568659740 /nfs/dbraw/zinc/65/97/40/568659740.db2.gz DFCRXGQCRIHMCZ-UHFFFAOYSA-N 1 1 424.476 3.943 10 0 HHAEMO COc1ccc(C[N@H+]2CCc3nc(Nc4ccccc4F)ncc3C2)c(OC)c1OC ZINC000021038856 568659744 /nfs/dbraw/zinc/65/97/44/568659744.db2.gz DFCRXGQCRIHMCZ-UHFFFAOYSA-N 1 1 424.476 3.943 10 0 HHAEMO CC[C@@H](C)[N@H+](Cc1ccc(OC)c(OC)c1)C[C@H](O)COc1ccc(OC)cc1 ZINC000036095817 569090081 /nfs/dbraw/zinc/09/00/81/569090081.db2.gz UQLCCVFNIWPERL-MJGOQNOKSA-N 1 1 403.519 3.753 10 0 HHAEMO COc1ccc(C[N@H+](Cc2ccccc2)C[C@@H](O)COCc2ccco2)cc1OC ZINC000036095762 569090090 /nfs/dbraw/zinc/09/00/90/569090090.db2.gz DGCYMEZZAINVCA-OAQYLSRUSA-N 1 1 411.498 3.877 10 0 HHAEMO Cc1c(C[NH2+]CCNCCO)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000020477656 558374451 /nfs/dbraw/zinc/37/44/51/558374451.db2.gz ATMQRSPGIGPESJ-UHFFFAOYSA-N 1 1 406.357 3.976 10 0 HHAEMO COc1ccc(C2=CC[N@@H+](CCCc3nc4c(OC)cccc4c(=O)[nH]3)CC2)cc1 ZINC000045817609 523874049 /nfs/dbraw/zinc/87/40/49/523874049.db2.gz SFBCZENXFMHWBS-UHFFFAOYSA-N 1 1 405.498 3.662 10 0 HHAEMO COc1cccc(C[N@H+]2CCC[C@]3(CCN(C(=O)c4noc5c4CCCC5)C3)C2)c1 ZINC000011661847 558265629 /nfs/dbraw/zinc/26/56/29/558265629.db2.gz DNQOBGOGQMJTLG-DEOSSOPVSA-N 1 1 409.530 3.690 10 0 HHAEMO CCOC(=O)C1=C(C[NH+]2CCC(C)CC2)N(C)C(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000035991042 569074506 /nfs/dbraw/zinc/07/45/06/569074506.db2.gz RZUPBMQJNQQCPJ-LJQANCHMSA-N 1 1 405.926 3.585 10 0 HHAEMO CCCN(C)C(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)[C@H](CC)c2ccccc2)CC1 ZINC000036250798 571313938 /nfs/dbraw/zinc/31/39/38/571313938.db2.gz PPQBVIUSJZPDRM-PKTZIBPZSA-N 1 1 413.606 3.752 10 0 HHAEMO CN(Cc1ccc(OC[C@H](O)C[N@@H+]2CCc3ccccc3C2)cc1)Cc1cccnc1 ZINC000015067489 962645242 /nfs/dbraw/zinc/64/52/42/962645242.db2.gz VNRAMDMDZKZKLP-RUZDIDTESA-N 1 1 417.553 3.512 10 0 HHAEMO CN(Cc1ccc(OC[C@H](O)C[N@H+]2CCc3ccccc3C2)cc1)Cc1cccnc1 ZINC000015067489 962645248 /nfs/dbraw/zinc/64/52/48/962645248.db2.gz VNRAMDMDZKZKLP-RUZDIDTESA-N 1 1 417.553 3.512 10 0 HHAEMO CC(C)(C)NC(=O)Nc1ccc(N2CCC[N@H+](Cc3ccc(F)cc3F)CC2)nc1 ZINC000034682089 557383974 /nfs/dbraw/zinc/38/39/74/557383974.db2.gz AMJPLPKZVJKVAH-UHFFFAOYSA-N 1 1 417.504 3.992 10 0 HHAEMO CC(C)(C)NC(=O)Nc1ccc(N2CCC[N@@H+](Cc3ccc(F)cc3F)CC2)nc1 ZINC000034682089 557383977 /nfs/dbraw/zinc/38/39/77/557383977.db2.gz AMJPLPKZVJKVAH-UHFFFAOYSA-N 1 1 417.504 3.992 10 0 HHAEMO O=C(CN1CC[N@H+]2CCC[C@H]2C12CCOCC2)Nc1ccc(Oc2ccccc2)cc1 ZINC000408516898 559212870 /nfs/dbraw/zinc/21/28/70/559212870.db2.gz UWDYEMLLMNEQOM-QHCPKHFHSA-N 1 1 421.541 3.747 10 0 HHAEMO CC[C@H](C)[N@H+](Cc1ccc(OC)c(OC)c1)C[C@@H](O)COc1ccc(OC)cc1 ZINC000169681695 569127739 /nfs/dbraw/zinc/12/77/39/569127739.db2.gz UQLCCVFNIWPERL-PKOBYXMFSA-N 1 1 403.519 3.753 10 0 HHAEMO COC(=O)c1ccc([C@@H]2C[C@H]3CN(Cc4ccccc4C)C(=O)[C@]34CCC[N@@H+]24)cc1 ZINC000011815208 559260331 /nfs/dbraw/zinc/26/03/31/559260331.db2.gz YWOIDTJRYDFLCK-HWBMXIPRSA-N 1 1 404.510 3.720 10 0 HHAEMO Brc1cnsc1C[NH2+]Cc1cccc(I)c1 ZINC000669380376 569039912 /nfs/dbraw/zinc/03/99/12/569039912.db2.gz YLOOSSUCSPGMNC-UHFFFAOYSA-N 1 1 409.090 3.800 10 0 HHAEMO COCCNC(=O)[C@H]1C[C@@H](c2ccc(F)c(C)c2)C[N@@H+](Cc2ccc(F)cc2)C1 ZINC000034716618 557430207 /nfs/dbraw/zinc/43/02/07/557430207.db2.gz SQWMDPAATFBRAD-UXHICEINSA-N 1 1 402.485 3.642 10 0 HHAEMO COc1cccc(C[N@H+]2CCC[C@@]3(CCN(C(=O)c4noc5c4CCCC5)C3)C2)c1 ZINC000011661848 558265635 /nfs/dbraw/zinc/26/56/35/558265635.db2.gz DNQOBGOGQMJTLG-XMMPIXPASA-N 1 1 409.530 3.690 10 0 HHAEMO CCc1nccn1CCC(=O)N1CC[C@]2(C1)CCC[N@@H+](CCCc1ccccc1)C2 ZINC000011936720 558300930 /nfs/dbraw/zinc/30/09/30/558300930.db2.gz OMSYCBGBGPYZNC-RUZDIDTESA-N 1 1 408.590 3.783 10 0 HHAEMO COc1ccc(CC[N@@H+](C)[C@H]2CCCN(C(=O)c3cc(C(C)C)no3)C2)cc1OC ZINC000012431712 558406153 /nfs/dbraw/zinc/40/61/53/558406153.db2.gz YNYYUONZLSZYLZ-SFHVURJKSA-N 1 1 415.534 3.594 10 0 HHAEMO CC(=O)Nc1ccc([C@@H]2C[C@H]3CN(C4Cc5ccccc5C4)C(=O)[C@]34CCC[N@@H+]24)s1 ZINC000011947135 559269075 /nfs/dbraw/zinc/26/90/75/559269075.db2.gz ZVTFIUAGDFBTFN-WXVUKLJWSA-N 1 1 421.566 3.612 10 0 HHAEMO Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@H+](C[C@H](C)O)C(C)C)c1 ZINC000105004301 560859540 /nfs/dbraw/zinc/85/95/40/560859540.db2.gz NZFDXCJNOZNJFR-RXVVDRJESA-N 1 1 416.587 3.653 10 0 HHAEMO COc1cc2c(cc1OC)C[N@H+]1CC[C@H](NC(=O)c3cc4ccccc4o3)C[C@H]1C2 ZINC000003795292 569009755 /nfs/dbraw/zinc/00/97/55/569009755.db2.gz QTZLEYMNJDXQRD-RBUKOAKNSA-N 1 1 406.482 3.769 10 0 HHAEMO C[N@@H+](CCNC(=O)CC1CCN(C(=O)NC2CCCCC2)CC1)C1CCCCC1 ZINC000064847090 569108362 /nfs/dbraw/zinc/10/83/62/569108362.db2.gz UYLMASCAOFDILB-UHFFFAOYSA-N 1 1 406.615 3.512 10 0 HHAEMO CCCN(C)C(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)[C@@H](CC)c2ccccc2)CC1 ZINC000036250795 571313838 /nfs/dbraw/zinc/31/38/38/571313838.db2.gz PPQBVIUSJZPDRM-GOTSBHOMSA-N 1 1 413.606 3.752 10 0 HHAEMO O=C(NC1CC1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@H+]1C1Cc2ccccc2C1 ZINC000015004951 558698769 /nfs/dbraw/zinc/69/87/69/558698769.db2.gz FOLMCVDBOBSELU-KNQAVFIVSA-N 1 1 418.566 3.544 10 0 HHAEMO Cc1cccc(N2CCN(CCC[NH+]3CCN(c4ccc(Cl)cc4)CC3)CC2)c1 ZINC000001664024 132247363 /nfs/dbraw/zinc/24/73/63/132247363.db2.gz SEWDRIZLGRHSGK-UHFFFAOYSA-N 1 1 413.009 3.983 10 0 HHAEMO O[C@H](COc1cccc(CNCc2ccc(F)c(F)c2)c1)C[NH+]1CCCCCC1 ZINC000012029331 558310986 /nfs/dbraw/zinc/31/09/86/558310986.db2.gz BRVMBBMTQOPUPB-FQEVSTJZSA-N 1 1 404.501 3.870 10 0 HHAEMO Cc1c2cc(CNC(=O)C[C@H]3CN(C)CC[N@H+]3C)ccc2[nH]c1-c1ccccc1F ZINC000023375519 558554824 /nfs/dbraw/zinc/55/48/24/558554824.db2.gz VZZIQFSVKOXMNT-SFHVURJKSA-N 1 1 408.521 3.535 10 0 HHAEMO Cc1c2cc(CNC(=O)C[C@H]3C[N@@H+](C)CCN3C)ccc2[nH]c1-c1ccccc1F ZINC000023375519 558554826 /nfs/dbraw/zinc/55/48/26/558554826.db2.gz VZZIQFSVKOXMNT-SFHVURJKSA-N 1 1 408.521 3.535 10 0 HHAEMO Cc1c2cc(CNC(=O)C[C@H]3C[N@H+](C)CCN3C)ccc2[nH]c1-c1ccccc1F ZINC000023375519 558554828 /nfs/dbraw/zinc/55/48/28/558554828.db2.gz VZZIQFSVKOXMNT-SFHVURJKSA-N 1 1 408.521 3.535 10 0 HHAEMO CC[C@@H](C)[N@@H+](CCNC(=O)Cn1ncc2c1-c1cc(C)ccc1CC2)Cc1ccco1 ZINC000006724391 569041484 /nfs/dbraw/zinc/04/14/84/569041484.db2.gz VODIDTFIIWNURP-LJQANCHMSA-N 1 1 420.557 3.967 10 0 HHAEMO Cc1cc2nc3sc(C(=O)NCCC[N@@H+]4CCCC[C@@H]4C)cc(=O)n3c2cc1C ZINC000033009085 558828376 /nfs/dbraw/zinc/82/83/76/558828376.db2.gz CWCFBOBUSDLBNI-INIZCTEOSA-N 1 1 412.559 3.520 10 0 HHAEMO CCC(=O)N(c1ccccc1)[C@@]1(C(=O)OC)CC[N@@H+](CCc2ccccc2)C[C@H]1C ZINC000004216763 568879136 /nfs/dbraw/zinc/87/91/36/568879136.db2.gz IMYHGORQCPYVBZ-NLFFAJNJSA-N 1 1 408.542 3.926 10 0 in-man HHAEMO COc1ccc(C[N@H+]2CC[C@H]3CC(=O)N(Cc4ccc5c(c4)OCO5)CC[C@H]3C2)cc1 ZINC000015673151 291255017 /nfs/dbraw/zinc/25/50/17/291255017.db2.gz XDKBPCQXMZFFFN-SFTDATJTSA-N 1 1 422.525 3.685 10 0 biogenic HHAEMO C[C@@H]1CCCC[N@H+]1CCCNC(=O)c1csc(NC(=O)c2c(F)cccc2F)n1 ZINC000040356060 524104321 /nfs/dbraw/zinc/10/43/21/524104321.db2.gz XJIRTIJAIHBVCK-CYBMUJFWSA-N 1 1 422.501 3.668 10 0 HHAEMO CC(C)OC[C@@H](O)C[N@H+](Cc1cccc(F)c1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104983971 560858962 /nfs/dbraw/zinc/85/89/62/560858962.db2.gz NRYWEGALZJQLJM-FCHUYYIVSA-N 1 1 418.484 3.746 10 0 HHAEMO COCCNC(=O)[C@@H]1C[C@@H](c2ccc(F)c(C)c2)C[N@@H+](Cc2ccc(F)cc2)C1 ZINC000034716620 557430187 /nfs/dbraw/zinc/43/01/87/557430187.db2.gz SQWMDPAATFBRAD-WOJBJXKFSA-N 1 1 402.485 3.642 10 0 HHAEMO CCC(=O)N[C@@H](C)[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccc(OC)cc1 ZINC000035805519 569060669 /nfs/dbraw/zinc/06/06/69/569060669.db2.gz QGBJIWUQFQAQJW-UPCLLVRISA-N 1 1 412.530 3.727 10 0 HHAEMO CCC(=O)N[C@@H](C)[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccc(OC)cc1 ZINC000035805519 569060670 /nfs/dbraw/zinc/06/06/70/569060670.db2.gz QGBJIWUQFQAQJW-UPCLLVRISA-N 1 1 412.530 3.727 10 0 HHAEMO CCOC(=O)C1=C(C[NH+]2CCC(C)CC2)N(C)C(=O)N[C@H]1c1cccc(Cl)c1 ZINC000035991043 569074516 /nfs/dbraw/zinc/07/45/16/569074516.db2.gz RZUPBMQJNQQCPJ-IBGZPJMESA-N 1 1 405.926 3.585 10 0 HHAEMO COC(=O)c1ccccc1-c1ccc(C[N@H+]2CCC[C@H](c3n[nH]cc3C(N)=O)C2)o1 ZINC000328602514 569416422 /nfs/dbraw/zinc/41/64/22/569416422.db2.gz BWPHRCXJHZVDQE-AWEZNQCLSA-N 1 1 408.458 3.719 10 0 HHAEMO NC(=O)c1c[nH]nc1[C@H]1CCC[N@H+](Cc2csc(-c3ccc4c(c3)OCO4)n2)C1 ZINC000328608549 569419630 /nfs/dbraw/zinc/41/96/30/569419630.db2.gz ZNVXCLNQVIZSHR-ZDUSSCGKSA-N 1 1 411.487 3.525 10 0 HHAEMO NC(=O)c1c[nH]nc1[C@H]1CCC[N@@H+](Cc2csc(-c3ccc4c(c3)OCO4)n2)C1 ZINC000328608549 569419631 /nfs/dbraw/zinc/41/96/31/569419631.db2.gz ZNVXCLNQVIZSHR-ZDUSSCGKSA-N 1 1 411.487 3.525 10 0 HHAEMO COc1ccccc1N1C[C@@H]2C[C@@H](c3cccc(-n4cccn4)c3)[N@H+]3CCC[C@@]23C1=O ZINC000014980013 962617576 /nfs/dbraw/zinc/61/75/76/962617576.db2.gz RDWOPORVVZFHCH-JTJYXVOQSA-N 1 1 414.509 3.823 10 0 HHAEMO C[C@H]1CCCC[N@H+]1CCCNC(=O)c1csc(NC(=O)c2c(F)cccc2F)n1 ZINC000040356061 526249401 /nfs/dbraw/zinc/24/94/01/526249401.db2.gz XJIRTIJAIHBVCK-ZDUSSCGKSA-N 1 1 422.501 3.668 10 0 HHAEMO O=C(NC1CC1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1ccc(F)cc1 ZINC000012246549 558361705 /nfs/dbraw/zinc/36/17/05/558361705.db2.gz OOOUILKGLADRMR-XLIONFOSSA-N 1 1 410.518 3.716 10 0 HHAEMO O=C(NC1CC1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1ccc(F)cc1 ZINC000012246549 558361706 /nfs/dbraw/zinc/36/17/06/558361706.db2.gz OOOUILKGLADRMR-XLIONFOSSA-N 1 1 410.518 3.716 10 0 HHAEMO COc1cc(C(=O)N(C)[C@@H]2CCC[N@H+](C3Cc4ccccc4C3)C2)c2ccccc2n1 ZINC000012300478 558370394 /nfs/dbraw/zinc/37/03/94/558370394.db2.gz DKORMEMWJBLSPQ-HXUWFJFHSA-N 1 1 415.537 3.947 10 0 HHAEMO CC(C)OC[C@@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104983700 560858946 /nfs/dbraw/zinc/85/89/46/560858946.db2.gz PKJDHATUHDGHHG-FCHUYYIVSA-N 1 1 418.484 3.746 10 0 HHAEMO O=C(NCc1ccccc1Cl)c1ccc(C[N@H+]2CCc3ccccc3C2)[nH]c1=O ZINC000014983698 568696717 /nfs/dbraw/zinc/69/67/17/568696717.db2.gz UAADKSROWSEJJV-UHFFFAOYSA-N 1 1 407.901 3.517 10 0 HHAEMO CC(C)OC[C@@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146098 569098663 /nfs/dbraw/zinc/09/86/63/569098663.db2.gz PKJDHATUHDGHHG-VXKWHMMOSA-N 1 1 418.484 3.746 10 0 HHAEMO CCN(C)C(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1 ZINC000036310954 569132069 /nfs/dbraw/zinc/13/20/69/569132069.db2.gz CAENWUWFKADXJE-JOCHJYFZSA-N 1 1 414.594 3.997 10 0 HHAEMO Cc1ccc(-c2cc(C(=O)N3CCC[C@H]([N@@H+](C)CCc4ccccn4)C3)[nH]n2)s1 ZINC000011664630 558268325 /nfs/dbraw/zinc/26/83/25/558268325.db2.gz BHELGZQHEJFYLK-SFHVURJKSA-N 1 1 409.559 3.621 10 0 HHAEMO Cc1ccc(-c2cc(C(=O)N3CCC[C@H]([N@H+](C)CCc4ccccn4)C3)n[nH]2)s1 ZINC000011664630 558268326 /nfs/dbraw/zinc/26/83/26/558268326.db2.gz BHELGZQHEJFYLK-SFHVURJKSA-N 1 1 409.559 3.621 10 0 HHAEMO Cc1ccc(-c2cc(C(=O)N3CCC[C@H]([N@@H+](C)CCc4ccccn4)C3)n[nH]2)s1 ZINC000011664630 558268328 /nfs/dbraw/zinc/26/83/28/558268328.db2.gz BHELGZQHEJFYLK-SFHVURJKSA-N 1 1 409.559 3.621 10 0 HHAEMO CCc1nccn1CCC(=O)N1CC[C@@]2(C1)CCC[N@@H+](CCCc1ccccc1)C2 ZINC000011936721 558300906 /nfs/dbraw/zinc/30/09/06/558300906.db2.gz OMSYCBGBGPYZNC-VWLOTQADSA-N 1 1 408.590 3.783 10 0 HHAEMO COc1cccc(N2C[C@@H]3C[C@@H](c4ccc(NC(C)=O)s4)[N@H+]4CCC[C@@]34C2=O)c1 ZINC000012226054 560894219 /nfs/dbraw/zinc/89/42/19/560894219.db2.gz UNLJYCFWMXQJOK-VPKVUBIPSA-N 1 1 411.527 3.658 10 0 HHAEMO CC[C@H](C)[N@H+](Cc1ccc(OC)c(OC)c1)C[C@H](O)COc1ccc(OC)cc1 ZINC000036095818 569090050 /nfs/dbraw/zinc/09/00/50/569090050.db2.gz UQLCCVFNIWPERL-HKUYNNGSSA-N 1 1 403.519 3.753 10 0 HHAEMO COC(=O)c1ccccc1-c1ccc(C[N@H+]2CCC[C@@H](c3n[nH]cc3C(N)=O)C2)o1 ZINC000328602515 569416575 /nfs/dbraw/zinc/41/65/75/569416575.db2.gz BWPHRCXJHZVDQE-CQSZACIVSA-N 1 1 408.458 3.719 10 0 HHAEMO CCCN(C)C(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)[C@H](CC)c2ccccc2)CC1 ZINC000036250796 571313893 /nfs/dbraw/zinc/31/38/93/571313893.db2.gz PPQBVIUSJZPDRM-DHIUTWEWSA-N 1 1 413.606 3.752 10 0 HHAEMO CCOc1ccccc1C[N@@H+]1C[C@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)N(C)C ZINC000019811801 558286948 /nfs/dbraw/zinc/28/69/48/558286948.db2.gz XKYQIJYKXYWTFS-XLIONFOSSA-N 1 1 424.570 3.785 10 0 HHAEMO CCOc1ccccc1C[N@H+]1C[C@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)N(C)C ZINC000019811801 558286951 /nfs/dbraw/zinc/28/69/51/558286951.db2.gz XKYQIJYKXYWTFS-XLIONFOSSA-N 1 1 424.570 3.785 10 0 HHAEMO CC[N@@H+]1CCC[C@@H]1CNCc1ccc(OCC(=O)Nc2ccc(C)cc2)c(OC)c1 ZINC000022937026 558527193 /nfs/dbraw/zinc/52/71/93/558527193.db2.gz UBIBUZXTHYUULP-OAQYLSRUSA-N 1 1 411.546 3.595 10 0 HHAEMO CC[N@H+]1CCC[C@@H]1CNCc1ccc(OCC(=O)Nc2ccc(C)cc2)c(OC)c1 ZINC000022937026 558527196 /nfs/dbraw/zinc/52/71/96/558527196.db2.gz UBIBUZXTHYUULP-OAQYLSRUSA-N 1 1 411.546 3.595 10 0 HHAEMO CC(C)OC[C@@H](O)C[N@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146397 569098832 /nfs/dbraw/zinc/09/88/32/569098832.db2.gz NRYWEGALZJQLJM-VXKWHMMOSA-N 1 1 418.484 3.746 10 0 HHAEMO CC(C)OC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(I)cc1)[N@H+]2C ZINC000027408416 558673087 /nfs/dbraw/zinc/67/30/87/558673087.db2.gz ZAQLTGAFVMGUMB-NCOADZHNSA-N 1 1 413.299 3.809 10 0 in-vitro HHAEMO COc1ccc(C[N@H+](Cc2ccccc2)C[C@H](O)COCc2ccco2)cc1OC ZINC000036095761 569090059 /nfs/dbraw/zinc/09/00/59/569090059.db2.gz DGCYMEZZAINVCA-NRFANRHFSA-N 1 1 411.498 3.877 10 0 HHAEMO CC[C@H](C)[N@H+]1CCc2c(c(C(=O)NCc3ccccn3)nn2CCc2ccccc2)C1 ZINC000014733264 962563291 /nfs/dbraw/zinc/56/32/91/962563291.db2.gz OVYYARXZPMBPKT-IBGZPJMESA-N 1 1 417.557 3.607 10 0 HHAEMO Cc1cccc(N2CCN(CCC[NH+]3CCN(c4cccc(Cl)c4)CC3)CC2)c1 ZINC000001664023 132247449 /nfs/dbraw/zinc/24/74/49/132247449.db2.gz LNQXINFPONPJPB-UHFFFAOYSA-N 1 1 413.009 3.983 10 0 HHAEMO COc1ccc(NC(=O)c2[nH]c3cc(C)sc3c2C[NH+]2CCOCC2)cc1F ZINC000096363822 568680028 /nfs/dbraw/zinc/68/00/28/568680028.db2.gz SZGMTRMKXJFXHX-UHFFFAOYSA-N 1 1 403.479 3.770 10 0 HHAEMO Cc1ccc(F)c(NC(=O)c2coc(CN3CC[NH+](Cc4ccccc4)CC3)n2)c1 ZINC000034678197 557366239 /nfs/dbraw/zinc/36/62/39/557366239.db2.gz ANDLZIXRFBJTHJ-UHFFFAOYSA-N 1 1 408.477 3.692 10 0 HHAEMO COc1cc(C(=O)N(C)[C@H]2CCC[N@H+](C3Cc4ccccc4C3)C2)c2ccccc2n1 ZINC000012300479 558370284 /nfs/dbraw/zinc/37/02/84/558370284.db2.gz DKORMEMWJBLSPQ-FQEVSTJZSA-N 1 1 415.537 3.947 10 0 HHAEMO Cc1cc2nc3sc(C(=O)NCCC[N@@H+]4CCCC[C@H]4C)cc(=O)n3c2cc1C ZINC000033009083 558828202 /nfs/dbraw/zinc/82/82/02/558828202.db2.gz CWCFBOBUSDLBNI-MRXNPFEDSA-N 1 1 412.559 3.520 10 0 HHAEMO CC[C@H](C)[N@@H+](CCNC(=O)Cn1ncc2c1-c1cc(C)ccc1CC2)Cc1ccco1 ZINC000006724396 569041508 /nfs/dbraw/zinc/04/15/08/569041508.db2.gz VODIDTFIIWNURP-IBGZPJMESA-N 1 1 420.557 3.967 10 0 HHAEMO CCC(=O)N[C@@H](C)[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccc(OC)cc1 ZINC000035805523 569060612 /nfs/dbraw/zinc/06/06/12/569060612.db2.gz QGBJIWUQFQAQJW-FYSMJZIKSA-N 1 1 412.530 3.727 10 0 HHAEMO CCC(=O)N[C@@H](C)[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccc(OC)cc1 ZINC000035805523 569060613 /nfs/dbraw/zinc/06/06/13/569060613.db2.gz QGBJIWUQFQAQJW-FYSMJZIKSA-N 1 1 412.530 3.727 10 0 HHAEMO CN(Cc1ccc(OC[C@@H](O)C[N@@H+]2CCc3ccccc3C2)cc1)Cc1cccnc1 ZINC000015067486 962645019 /nfs/dbraw/zinc/64/50/19/962645019.db2.gz VNRAMDMDZKZKLP-VWLOTQADSA-N 1 1 417.553 3.512 10 0 HHAEMO CN(Cc1ccc(OC[C@@H](O)C[N@H+]2CCc3ccccc3C2)cc1)Cc1cccnc1 ZINC000015067486 962645032 /nfs/dbraw/zinc/64/50/32/962645032.db2.gz VNRAMDMDZKZKLP-VWLOTQADSA-N 1 1 417.553 3.512 10 0 HHAEMO CC[N@@H+]1CCC[C@H]1CNCc1ccc(OCC(=O)Nc2ccc(C)cc2)c(OC)c1 ZINC000022937028 558527484 /nfs/dbraw/zinc/52/74/84/558527484.db2.gz UBIBUZXTHYUULP-NRFANRHFSA-N 1 1 411.546 3.595 10 0 HHAEMO CC[N@H+]1CCC[C@H]1CNCc1ccc(OCC(=O)Nc2ccc(C)cc2)c(OC)c1 ZINC000022937028 558527486 /nfs/dbraw/zinc/52/74/86/558527486.db2.gz UBIBUZXTHYUULP-NRFANRHFSA-N 1 1 411.546 3.595 10 0 HHAEMO COc1ccc(CCN2C(=O)CC[C@@H]3C[N@H+](C/C=C/c4ccco4)CC[C@@H]32)cc1OC ZINC000014992125 558694744 /nfs/dbraw/zinc/69/47/44/558694744.db2.gz CUVIFGFAZQZYHF-MWAHVKNJSA-N 1 1 424.541 3.866 10 0 HHAEMO Cc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)N3CCC(C)CC3)C3CCCC3)CC2)cc1 ZINC000036250431 569119395 /nfs/dbraw/zinc/11/93/95/569119395.db2.gz OXXASNYRCJOZAC-HSZRJFAPSA-N 1 1 411.590 3.570 10 0 HHAEMO c1cnc(Oc2ccc(CN[C@H]3CCC[N@@H+](C4Cc5ccccc5C4)C3)cc2)nc1 ZINC000023372956 559173562 /nfs/dbraw/zinc/17/35/62/559173562.db2.gz MQFAIGDGPYKXSS-QFIPXVFZSA-N 1 1 400.526 3.990 10 0 HHAEMO c1cnc(Oc2ccc(CN[C@H]3CCC[N@H+](C4Cc5ccccc5C4)C3)cc2)nc1 ZINC000023372956 559173563 /nfs/dbraw/zinc/17/35/63/559173563.db2.gz MQFAIGDGPYKXSS-QFIPXVFZSA-N 1 1 400.526 3.990 10 0 HHAEMO CCC(=O)N[C@H](C)[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccc(OC)cc1 ZINC000035805521 569060653 /nfs/dbraw/zinc/06/06/53/569060653.db2.gz QGBJIWUQFQAQJW-VOIUYBSRSA-N 1 1 412.530 3.727 10 0 HHAEMO CCC(=O)N[C@H](C)[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccc(OC)cc1 ZINC000035805521 569060654 /nfs/dbraw/zinc/06/06/54/569060654.db2.gz QGBJIWUQFQAQJW-VOIUYBSRSA-N 1 1 412.530 3.727 10 0 HHAEMO CCN(CC)C(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036250118 569119152 /nfs/dbraw/zinc/11/91/52/569119152.db2.gz ZYAOYQUDPNDGGT-FQEVSTJZSA-N 1 1 405.970 3.525 10 0 HHAEMO Cc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)C[N@H+](C[C@@H](C)O)C(C)C)c1 ZINC000036309463 569129936 /nfs/dbraw/zinc/12/99/36/569129936.db2.gz NZFDXCJNOZNJFR-WIYYLYMNSA-N 1 1 416.587 3.653 10 0 HHAEMO Cc1ccccc1N1CCN(CCC[NH+]2CCN(c3ccc(Cl)cc3)CC2)CC1 ZINC000001664021 132247380 /nfs/dbraw/zinc/24/73/80/132247380.db2.gz VLJKPEFVSBSIDH-UHFFFAOYSA-N 1 1 413.009 3.983 10 0 HHAEMO COCCCn1c2nn(C[N@H+](CC(C)C)C(C)C)c(=S)n2c2ccccc2c1=O ZINC000032926824 523501904 /nfs/dbraw/zinc/50/19/04/523501904.db2.gz WDLQDKGNBPWYDY-UHFFFAOYSA-N 1 1 417.579 3.541 10 0 HHAEMO COCCCn1c2nn(C[N@@H+](CC(C)C)C(C)C)c(=S)n2c2ccccc2c1=O ZINC000032926824 523501912 /nfs/dbraw/zinc/50/19/12/523501912.db2.gz WDLQDKGNBPWYDY-UHFFFAOYSA-N 1 1 417.579 3.541 10 0 HHAEMO COCCNC(=O)[C@H]1C[C@H](c2ccc(F)c(C)c2)C[N@@H+](Cc2ccc(F)cc2)C1 ZINC000034716619 557430132 /nfs/dbraw/zinc/43/01/32/557430132.db2.gz SQWMDPAATFBRAD-PMACEKPBSA-N 1 1 402.485 3.642 10 0 HHAEMO COc1ccccc1C[N@@H+]1C[C@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)NC(C)C ZINC000012156457 558340466 /nfs/dbraw/zinc/34/04/66/558340466.db2.gz MVZADYOQSKJAFW-XLIONFOSSA-N 1 1 424.570 3.831 10 0 HHAEMO COc1ccccc1C[N@H+]1C[C@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)NC(C)C ZINC000012156457 558340468 /nfs/dbraw/zinc/34/04/68/558340468.db2.gz MVZADYOQSKJAFW-XLIONFOSSA-N 1 1 424.570 3.831 10 0 HHAEMO COc1ccc(CC[N@@H+](C)[C@@H]2CCCN(C(=O)c3cc(C(C)C)no3)C2)cc1OC ZINC000012431711 558406113 /nfs/dbraw/zinc/40/61/13/558406113.db2.gz YNYYUONZLSZYLZ-GOSISDBHSA-N 1 1 415.534 3.594 10 0 HHAEMO COc1ccc(CN2C(=O)CC[C@@H]3C[N@H+](Cc4ccsc4)CC[C@@H]32)cc1OC ZINC000012572185 558429417 /nfs/dbraw/zinc/42/94/17/558429417.db2.gz JBTFJKNGAKLCRE-MOPGFXCFSA-N 1 1 400.544 3.778 10 0 HHAEMO c1cnc(Oc2ccc(CN[C@@H]3CCC[N@@H+](C4Cc5ccccc5C4)C3)cc2)nc1 ZINC000023372954 559173592 /nfs/dbraw/zinc/17/35/92/559173592.db2.gz MQFAIGDGPYKXSS-JOCHJYFZSA-N 1 1 400.526 3.990 10 0 HHAEMO c1cnc(Oc2ccc(CN[C@@H]3CCC[N@H+](C4Cc5ccccc5C4)C3)cc2)nc1 ZINC000023372954 559173593 /nfs/dbraw/zinc/17/35/93/559173593.db2.gz MQFAIGDGPYKXSS-JOCHJYFZSA-N 1 1 400.526 3.990 10 0 HHAEMO O=C(CN1CC[N@H+]2CCC[C@@H]2C12CCOCC2)Nc1ccc(Oc2ccccc2)cc1 ZINC000408516897 559212899 /nfs/dbraw/zinc/21/28/99/559212899.db2.gz UWDYEMLLMNEQOM-HSZRJFAPSA-N 1 1 421.541 3.747 10 0 HHAEMO CCNC(=O)c1cn(-c2ccccc2)nc1[C@H]1CCC[N@@H+](C[C@@H](O)c2ccccc2)C1 ZINC000583623638 560776499 /nfs/dbraw/zinc/77/64/99/560776499.db2.gz FZUBTUAAHAMJTP-NZQKXSOJSA-N 1 1 418.541 3.535 10 0 HHAEMO C[N@@H+](CCNC(=O)CN1c2ccccc2Sc2ncccc2C1=O)C1CCCCC1 ZINC000021540219 568713524 /nfs/dbraw/zinc/71/35/24/568713524.db2.gz WNCVKVDNAQILGB-UHFFFAOYSA-N 1 1 424.570 3.574 10 0 HHAEMO Cc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)N3CCC(C)CC3)C3CCCC3)CC2)cc1 ZINC000036250430 569119362 /nfs/dbraw/zinc/11/93/62/569119362.db2.gz OXXASNYRCJOZAC-QHCPKHFHSA-N 1 1 411.590 3.570 10 0 HHAEMO