smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(C[NH+]2CCC(O)(Cn3nc(-c4cccs4)ccc3=O)CC2)cc1 ZINC000019584961 558938851 /nfs/dbraw/zinc/93/88/51/558938851.db2.gz AMKNHHIYKIJRGH-UHFFFAOYSA-N 1 0 424.570 3.065 40 10 HGCBRO CCOC(=O)c1[s+]c2sc(=Cc3cc(OC)c(OC)c(OC)c3)c(=O)n2c1C ZINC000001637123 557278001 /nfs/dbraw/zinc/27/80/01/557278001.db2.gz BKHLDPKDAKEKGX-NTEUORMPSA-N 1 0 422.504 3.334 40 10 HGCBRO O=C([C@@H]1CCC[N@@H+](Cc2ccc(N3CCOCC3)c(F)c2)C1)N1CCCCCC1 ZINC000019658345 558950230 /nfs/dbraw/zinc/95/02/30/558950230.db2.gz SWSOEIFJHQXBCL-HXUWFJFHSA-N 1 0 403.542 3.277 40 10 HGCBRO COc1ccc(N2CC[NH+](C[C@@H](O)CO[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)CC2)cc1 ZINC000056903214 568488883 /nfs/dbraw/zinc/48/88/83/568488883.db2.gz WEAXTKZCSPKKGW-YWWGLXIYSA-N 1 0 402.579 3.410 40 10 HGCBRO Cc1ccc(N2CCC(C(=O)NCc3ccc(N4CC[NH+](C)CC4)cc3)CC2)cc1 ZINC000219867310 568499533 /nfs/dbraw/zinc/49/95/33/568499533.db2.gz LLMQCQBRNXTYCJ-UHFFFAOYSA-N 1 0 406.574 3.280 40 10 HGCBRO C[C@H](Oc1cccc2c1CCCC2)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000225293925 568628459 /nfs/dbraw/zinc/62/84/59/568628459.db2.gz VBAUOMPZLVCHOK-IBGZPJMESA-N 1 0 407.558 3.401 40 10 HGCBRO COC(=O)c1cccc(NC(=S)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1C ZINC000225776575 568673589 /nfs/dbraw/zinc/67/35/89/568673589.db2.gz BSKWPFPMUBEIAA-UHFFFAOYSA-N 1 0 412.559 3.020 40 10 HGCBRO CCN1CCc2cc(C[N@@H+]3CC[C@](Cc4cc(C(C)C)no4)(C(=O)NC)C3)ccc21 ZINC000257344070 568817143 /nfs/dbraw/zinc/81/71/43/568817143.db2.gz ZVQNIUJVEKMQKJ-XMMPIXPASA-N 1 0 410.562 3.361 40 10 HGCBRO COc1ccc(N2CC[NH+](C[C@@H](O)COc3ccccc3Br)CC2)cc1 ZINC000026781829 569047358 /nfs/dbraw/zinc/04/73/58/569047358.db2.gz ANHLVIDTQKYXNV-QGZVFWFLSA-N 1 0 421.335 3.020 40 10 HGCBRO COc1ccc(N2CC[NH+](C[C@@H](O)CO[C@@H]3C(C)(C)[C@H]4CC[C@]3(C)C4)CC2)cc1 ZINC000056903215 568488893 /nfs/dbraw/zinc/48/88/93/568488893.db2.gz WEAXTKZCSPKKGW-WKKBNRPRSA-N 1 0 402.579 3.410 40 10 HGCBRO COc1ccc(N2CCN([C@@H](CC(C)C)c3nnnn3Cc3ccco3)CC2)cc1 ZINC000057671294 568495137 /nfs/dbraw/zinc/49/51/37/568495137.db2.gz SBIPCUNAZUAOHJ-NRFANRHFSA-N 1 0 410.522 3.232 40 10 HGCBRO C[NH+]1CCN(c2ccc(CNC(=S)Nc3ccc(N4CCCC4=O)cc3)cc2)CC1 ZINC000225776957 568673819 /nfs/dbraw/zinc/67/38/19/568673819.db2.gz GMWYSUBILSCTKG-UHFFFAOYSA-N 1 0 423.586 3.052 40 10 HGCBRO C[NH+]1CCN(c2ccc(CNC(=O)COc3cccc(C(F)(F)F)c3)cc2)CC1 ZINC000225814699 568677015 /nfs/dbraw/zinc/67/70/15/568677015.db2.gz VLBYSPZYIUQVCB-UHFFFAOYSA-N 1 0 407.436 3.152 40 10 HGCBRO O[C@@H](COc1cccc2ccccc21)C[NH+]1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000054306943 558867353 /nfs/dbraw/zinc/86/73/53/558867353.db2.gz LLABWSMYZWABHW-HXUWFJFHSA-N 1 0 406.482 3.130 40 10 HGCBRO CCOc1cccc(C[N@@H+]2CCC[C@@H](c3cc(=O)[nH]c(-c4ccccn4)n3)C2)c1O ZINC000072393259 558972805 /nfs/dbraw/zinc/97/28/05/558972805.db2.gz NWKHXKPSCFZPPY-MRXNPFEDSA-N 1 0 406.486 3.316 40 10 HGCBRO C[C@@H](Oc1cccc2c1CCCC2)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000225293890 568628396 /nfs/dbraw/zinc/62/83/96/568628396.db2.gz VBAUOMPZLVCHOK-LJQANCHMSA-N 1 0 407.558 3.401 40 10 HGCBRO COc1ccc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccc(-n4ccnc4)nc3)no2)c(O)c1 ZINC000035425803 291239785 /nfs/dbraw/zinc/23/97/85/291239785.db2.gz CUMVEEYFBBLEBG-SFHVURJKSA-N 1 0 418.457 3.369 40 10 biogenic,in-vitro HGCBRO Cc1ccc(O)c(C[NH+]2CCC(O)(Cn3nc(-c4cccs4)ccc3=O)CC2)c1 ZINC000019133305 558845809 /nfs/dbraw/zinc/84/58/09/558845809.db2.gz QLBSTJMBWBSOIZ-UHFFFAOYSA-N 1 0 411.527 3.013 40 10 HGCBRO O=C(NCc1ccc(N2CCOCC2)cc1)[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000044910839 526683364 /nfs/dbraw/zinc/68/33/64/526683364.db2.gz OPEFAKGGHXGRFR-OAQYLSRUSA-N 1 0 411.521 3.191 40 10 HGCBRO COc1ccc(NC(=S)NCc2ccc(N3CC[NH+](C)CC3)cc2)c2cccnc12 ZINC000225777624 568673851 /nfs/dbraw/zinc/67/38/51/568673851.db2.gz FWFRXLAZIMLCNV-UHFFFAOYSA-N 1 0 421.570 3.482 40 10 HGCBRO CN(C(=O)c1c[nH]nc1[C@H]1CCCN(C(=O)C[C@H]2CCCC[N@@H+]2C)C1)c1ccccc1 ZINC000257332995 568813981 /nfs/dbraw/zinc/81/39/81/568813981.db2.gz XZPKEJZGWOVXMS-AZUAARDMSA-N 1 0 423.561 3.267 40 10 HGCBRO COc1ccc(N2CCN(C(=O)[C@H]3CCC[N@H+](Cc4ccc(F)cc4)C3)CC2)cc1 ZINC000038851155 558818901 /nfs/dbraw/zinc/81/89/01/558818901.db2.gz NPCVFYOCXCTPCK-FQEVSTJZSA-N 1 0 411.521 3.395 40 10 HGCBRO CCN(CC)c1ccc(C[N@@H+]2CCc3c(=O)[nH]c(N4CCCCC4)nc3C2)c(O)c1 ZINC000072347215 558943885 /nfs/dbraw/zinc/94/38/85/558943885.db2.gz RRIPQWQDFFPZOL-UHFFFAOYSA-N 1 0 411.550 3.283 40 10 HGCBRO COc1ccc(N2CCN([C@@H](c3nnnn3Cc3cccs3)C(C)C)CC2)cc1 ZINC000057671572 568495270 /nfs/dbraw/zinc/49/52/70/568495270.db2.gz ACEGZHJSQKERPU-HXUWFJFHSA-N 1 0 412.563 3.311 40 10 HGCBRO COc1ccc(N2CCC[N@H+](CC3CCN(C(=O)c4cc(C)no4)CC3)CC2)cc1 ZINC000072338564 558938302 /nfs/dbraw/zinc/93/83/02/558938302.db2.gz SZBISYUMKNAXTB-UHFFFAOYSA-N 1 0 412.534 3.056 40 10 HGCBRO CCCC[C@H](c1nnnn1Cc1ccco1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000057671228 568495112 /nfs/dbraw/zinc/49/51/12/568495112.db2.gz JBWLGZOITTUXCR-OAQYLSRUSA-N 1 0 410.522 3.377 40 10 HGCBRO COc1ccc(N2CC[NH+](C[C@H](O)COc3ccccc3Br)CC2)cc1 ZINC000026781831 569047370 /nfs/dbraw/zinc/04/73/70/569047370.db2.gz ANHLVIDTQKYXNV-KRWDZBQOSA-N 1 0 421.335 3.020 40 10 HGCBRO COc1ccc(N2CCN(C(=O)[C@@H]3CCC[N@H+](Cc4ccc(F)cc4)C3)CC2)cc1 ZINC000038851153 558818785 /nfs/dbraw/zinc/81/87/85/558818785.db2.gz NPCVFYOCXCTPCK-HXUWFJFHSA-N 1 0 411.521 3.395 40 10 HGCBRO O[C@H](COc1cccc2ccccc21)C[NH+]1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000054306947 558867285 /nfs/dbraw/zinc/86/72/85/558867285.db2.gz LLABWSMYZWABHW-FQEVSTJZSA-N 1 0 406.482 3.130 40 10 HGCBRO CCOc1ccccc1[N+]1=C2SCCCN2[C@](O)(c2cccc([N+](=O)[O-])c2)C1 ZINC000027525064 569363748 /nfs/dbraw/zinc/36/37/48/569363748.db2.gz LXKWRBDPGQZMCO-HXUWFJFHSA-N 1 0 400.480 3.164 40 10 HGCBRO CN1CCCc2cc(C[N@@H+]3CCC[C@@H]3c3ccc(C(=O)N4CCOCC4)cn3)ccc21 ZINC000019708256 558970375 /nfs/dbraw/zinc/97/03/75/558970375.db2.gz QWPHDLOJVSVQCU-XMMPIXPASA-N 1 0 420.557 3.274 40 10 HGCBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccccn1 ZINC000223258111 568542882 /nfs/dbraw/zinc/54/28/82/568542882.db2.gz UHHWOYQVYXLZTE-VXKWHMMOSA-N 1 0 420.586 3.418 40 10 HGCBRO COC(=O)c1ccc(C)c(NC(=S)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000225776410 568673694 /nfs/dbraw/zinc/67/36/94/568673694.db2.gz FLOYYRRNGOWAEI-UHFFFAOYSA-N 1 0 412.559 3.020 40 10 HGCBRO COc1cc(CC[NH2+]Cc2ccccc2O)c(OC)cc1I ZINC000090527422 569289219 /nfs/dbraw/zinc/28/92/19/569289219.db2.gz FEUZHYRXGQTBRO-UHFFFAOYSA-N 1 0 413.255 3.346 40 10 in-vitro HGCBRO C[NH+]1CCN(c2ccc(CNC(=O)Cc3cccc(Br)c3)cc2)CC1 ZINC000225622977 568658070 /nfs/dbraw/zinc/65/80/70/568658070.db2.gz VCCZLYIWWFQOCG-UHFFFAOYSA-N 1 0 402.336 3.060 40 10 HGCBRO CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)OCC[NH+](C)C)C2=O)cc1 ZINC000005555032 557661762 /nfs/dbraw/zinc/66/17/62/557661762.db2.gz NZLUJWVARUMZMG-VKAVYKQESA-N 1 0 406.573 3.335 40 10 HGCBRO O=C([C@H]1CCC[N@@H+](Cc2ccc(N3CCOCC3)c(F)c2)C1)N1CCCCCC1 ZINC000019658347 558950147 /nfs/dbraw/zinc/95/01/47/558950147.db2.gz SWSOEIFJHQXBCL-FQEVSTJZSA-N 1 0 403.542 3.277 40 10 HGCBRO CCOc1cccc(C[N@@H+]2CCC[C@H](c3cc(=O)[nH]c(-c4ccccn4)n3)C2)c1O ZINC000072393258 558972826 /nfs/dbraw/zinc/97/28/26/558972826.db2.gz NWKHXKPSCFZPPY-INIZCTEOSA-N 1 0 406.486 3.316 40 10 HGCBRO CN(C(=O)c1c[nH]nc1[C@H]1CCCN(C(=O)C[C@@H]2CCCC[N@@H+]2C)C1)c1ccccc1 ZINC000257332996 568814042 /nfs/dbraw/zinc/81/40/42/568814042.db2.gz XZPKEJZGWOVXMS-ICSRJNTNSA-N 1 0 423.561 3.267 40 10 HGCBRO CCOc1ccccc1[N+]1=C2SCCCN2[C@](O)(c2ccc([N+](=O)[O-])cc2)C1 ZINC000027525068 569363659 /nfs/dbraw/zinc/36/36/59/569363659.db2.gz AABVNMNIUNZPLV-HXUWFJFHSA-N 1 0 400.480 3.164 40 10 HGCBRO COc1ccc(-c2noc([C@@H]3C[C@H]([NH2+]Cc4ccc(N(C)C)cc4)CN3C)n2)cc1 ZINC000035424524 291239751 /nfs/dbraw/zinc/23/97/51/291239751.db2.gz HIFVDLUPBNVNMQ-RXVVDRJESA-N 1 0 407.518 3.346 40 10 biogenic,in-vitro HGCBRO COc1ccc(N2CC[NH+](CCCNC(=S)Nc3ccc(F)cc3)CC2)cc1 ZINC000007027477 536697088 /nfs/dbraw/zinc/69/70/88/536697088.db2.gz VTSXMAGTZUOPQP-UHFFFAOYSA-N 1 0 402.539 3.333 40 10 HGCBRO COc1cc2nc3cc([N+](=O)[O-])ccc3c(NCC[NH2+]CC(C)(C)O)c2cc1OC ZINC000004748027 557592304 /nfs/dbraw/zinc/59/23/04/557592304.db2.gz YRXHESBZDFBTMV-UHFFFAOYSA-N 1 0 414.462 3.086 40 10 HGCBRO Cc1nc(CC2CC[NH+](Cc3ccc(N(C)CCO)cc3)CC2)cc(N2CCCC2)n1 ZINC000019758617 558275047 /nfs/dbraw/zinc/27/50/47/558275047.db2.gz JFQUTLZCJXTWMP-UHFFFAOYSA-N 1 0 423.605 3.268 40 10 HGCBRO CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1N1CC[NH+](C)CC1 ZINC000409008134 560664834 /nfs/dbraw/zinc/66/48/34/560664834.db2.gz UJQVNCHTAUYZRZ-HKWRFOASSA-N 1 0 405.458 3.153 40 10 HGCBRO COc1cc(N2CCOCC2)ccc1C[NH+]1CCC(O)(c2ccc(F)cc2)CC1 ZINC000012363601 132359006 /nfs/dbraw/zinc/35/90/06/132359006.db2.gz OEUWAPQHJDAFHQ-UHFFFAOYSA-N 1 0 400.494 3.155 40 10 HGCBRO CCC(=O)N1CCCc2cc([C@H](O)C[NH+]3CCN(c4ccc(OC)cc4)CC3)ccc21 ZINC000019498890 558897299 /nfs/dbraw/zinc/89/72/99/558897299.db2.gz WORWSOCMCNIKBX-XMMPIXPASA-N 1 0 423.557 3.240 40 10 HGCBRO COc1ccc(N2CCN([C@H](CC(C)C)c3nnnn3Cc3ccco3)CC2)cc1 ZINC000057671297 568495106 /nfs/dbraw/zinc/49/51/06/568495106.db2.gz SBIPCUNAZUAOHJ-OAQYLSRUSA-N 1 0 410.522 3.232 40 10 HGCBRO Cc1cc(C)n(Cc2ccc(C(=O)NCc3ccc(N4CC[NH+](C)CC4)cc3)cc2)n1 ZINC000225294068 568628472 /nfs/dbraw/zinc/62/84/72/568628472.db2.gz BLAJVAZYAUNHRJ-UHFFFAOYSA-N 1 0 417.557 3.230 40 10 HGCBRO C[NH+](C)CCOC(=O)CCCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S ZINC000005181809 568997675 /nfs/dbraw/zinc/99/76/75/568997675.db2.gz GRSWKHIKUGNPSY-NTCAYCPXSA-N 1 0 412.964 3.426 40 10 HGCBRO O=C(NCc1ccc(N2CCOCC2)cc1)[C@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000044910842 526683853 /nfs/dbraw/zinc/68/38/53/526683853.db2.gz OPEFAKGGHXGRFR-NRFANRHFSA-N 1 0 411.521 3.191 40 10 HGCBRO CCOC(=O)c1[s+]c2sc(=Cc3cc(OC)c(OC)c(OC)c3)c(=O)n2c1C ZINC000005854794 557677571 /nfs/dbraw/zinc/67/75/71/557677571.db2.gz BKHLDPKDAKEKGX-ZROIWOOFSA-N 1 0 422.504 3.334 40 10 HGCBRO Cc1cc(N2CCOCC2)ccc1C[NH+]1CCC(O)(Cn2ccnc2C(C)C)CC1 ZINC000019570632 558929383 /nfs/dbraw/zinc/92/93/83/558929383.db2.gz PUGYYLLIUQNPPS-UHFFFAOYSA-N 1 0 412.578 3.179 40 10 HGCBRO CCN1CCc2cc(C[N@@H+]3CC[C@@](Cc4cc(C(C)C)no4)(C(=O)NC)C3)ccc21 ZINC000019739160 569348665 /nfs/dbraw/zinc/34/86/65/569348665.db2.gz ZVQNIUJVEKMQKJ-DEOSSOPVSA-N 1 0 410.562 3.361 40 10 HGCBRO COc1ccc(N2CC[NH+](C[C@@H](O)CO[C@@H]3C[C@@H]4CC[C@@]3(C)C4(C)C)CC2)cc1 ZINC000009970727 568939741 /nfs/dbraw/zinc/93/97/41/568939741.db2.gz NFQDBPNUWFYENN-WKKBNRPRSA-N 1 0 402.579 3.410 40 10 HGCBRO C[NH+](C)CCOC(=O)CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000005376107 557649107 /nfs/dbraw/zinc/64/91/07/557649107.db2.gz BYOIHTUOKVCFNG-ZNXZVAGTSA-N 1 0 404.557 3.329 40 10 HGCBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccccn1 ZINC000223258010 568542931 /nfs/dbraw/zinc/54/29/31/568542931.db2.gz UHHWOYQVYXLZTE-YADHBBJMSA-N 1 0 420.586 3.418 40 10 HGCBRO COc1cc(N2CCOCC2)c(OC)cc1CN1CC[N@H+](C)C[C@@H]1c1ccccc1 ZINC000019664407 569345785 /nfs/dbraw/zinc/34/57/85/569345785.db2.gz GSLRIZBNABXRCW-JOCHJYFZSA-N 1 0 411.546 3.029 40 10 HGCBRO CC1(C)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2C[N@H+](Cc3ccccc3O)CCN21 ZINC000253399033 291233166 /nfs/dbraw/zinc/23/31/66/291233166.db2.gz IAEPEHYYYFJISK-FQEVSTJZSA-N 1 0 413.949 3.466 40 10 biogenic,in-vitro HGCBRO COc1ccc(O)c(C[NH+]2CCC(c3nc(C)c(C)c(N4CCOCC4)n3)CC2)c1 ZINC000072337251 558937678 /nfs/dbraw/zinc/93/76/78/558937678.db2.gz ISUJZZXWKPAEJP-UHFFFAOYSA-N 1 0 412.534 3.024 40 10 HGCBRO C[NH+](C)C[C@@H]1CN(Cc2cc(Cl)ccc2O)C[C@H]1c1ccnc(N2CCCC2)n1 ZINC000019583323 558937758 /nfs/dbraw/zinc/93/77/58/558937758.db2.gz CZRXZUUQDFRSER-IEBWSBKVSA-N 1 0 415.969 3.213 40 10 HGCBRO CN(C)c1ccc(C[NH+]2CCC3(CN(S(=O)(=O)Cc4ccccc4)C3)CC2)cc1 ZINC000096203025 559101249 /nfs/dbraw/zinc/10/12/49/559101249.db2.gz DMGRJFKSGQIHMK-UHFFFAOYSA-N 1 0 413.587 3.180 40 10 HGCBRO COc1ccc(C[NH2+]C2(Cc3cc(CN(C)Cc4ccccc4)on3)COC2)c(O)c1 ZINC000072321936 560076378 /nfs/dbraw/zinc/07/63/78/560076378.db2.gz GLEOSSDJHBPYAB-UHFFFAOYSA-N 1 0 423.513 3.122 40 10 biogenic,in-vitro HGCBRO COc1ccc(C[NH+]2CCC(c3nc(C)c(C)c(N4CCOCC4)n3)CC2)c(O)c1 ZINC000072337250 558937643 /nfs/dbraw/zinc/93/76/43/558937643.db2.gz VHNYBQZXEJUMFQ-UHFFFAOYSA-N 1 0 412.534 3.024 40 10 HGCBRO Cc1cc(OCC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc(C)c1Cl ZINC000217011031 568470129 /nfs/dbraw/zinc/47/01/29/568470129.db2.gz GZKLFEHRQHSGOO-UHFFFAOYSA-N 1 0 401.938 3.404 40 10 HGCBRO CN(C(=O)c1c[nH]nc1[C@@H]1CCCN(C(=O)C[C@H]2CCCC[N@@H+]2C)C1)c1ccccc1 ZINC000257332998 568814004 /nfs/dbraw/zinc/81/40/04/568814004.db2.gz XZPKEJZGWOVXMS-UYAOXDASSA-N 1 0 423.561 3.267 40 10 HGCBRO C[NH+](C)CCOC(=O)CCCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S ZINC000006087981 557686715 /nfs/dbraw/zinc/68/67/15/557686715.db2.gz JWELNXGAOXAPMY-NTCAYCPXSA-N 1 0 412.964 3.426 40 10 HGCBRO COc1cccc(C[NH+]2CCC(c3nc(C)c(C)c(N4CCOCC4)n3)CC2)c1O ZINC000072337252 558937670 /nfs/dbraw/zinc/93/76/70/558937670.db2.gz AOOFWOVJLKLGIF-UHFFFAOYSA-N 1 0 412.534 3.024 40 10 HGCBRO CCOc1ccccc1[N+]1=C2SCCCN2[C@@](O)(c2ccc([N+](=O)[O-])cc2)C1 ZINC000027525066 569363726 /nfs/dbraw/zinc/36/37/26/569363726.db2.gz AABVNMNIUNZPLV-FQEVSTJZSA-N 1 0 400.480 3.164 40 10 HGCBRO COc1ccc(C[NH2+][C@@H]2COC[C@H]2Cc2cc(C)no2)cc1Cn1nc(C)cc1C ZINC000012366578 558388457 /nfs/dbraw/zinc/38/84/57/558388457.db2.gz GUWWAYVAOKWWNI-IFMALSPDSA-N 1 0 410.518 3.201 40 10 HGCBRO CN(Cc1nc(C2(O)CC[NH+](Cc3ccccc3O)CC2)cs1)Cc1cccnc1 ZINC000225476032 291235705 /nfs/dbraw/zinc/23/57/05/291235705.db2.gz CQRJNTGKDLRYEC-UHFFFAOYSA-N 1 0 424.570 3.359 40 10 biogenic,in-vitro HGCBRO COc1ccc(C[NH2+][C@@H]2CCC(=O)N[C@H]2c2cccc(F)c2)cc1Cn1ccnc1 ZINC000019559503 558920681 /nfs/dbraw/zinc/92/06/81/558920681.db2.gz KSRPXTSLEKWMTF-OFNKIYASSA-N 1 0 408.477 3.189 40 10 HGCBRO COc1ccc(N2CCN(C(=O)C3CC[NH+](Cc4ccc(F)cc4)CC3)CC2)cc1 ZINC000039762679 558685532 /nfs/dbraw/zinc/68/55/32/558685532.db2.gz IIDZDHUAXHEDTA-UHFFFAOYSA-N 1 0 411.521 3.395 40 10 HGCBRO C[NH+]1CCN(c2ccc(CNC(=O)COc3ccc(Cl)cc3Cl)cc2)CC1 ZINC000216925306 568469294 /nfs/dbraw/zinc/46/92/94/568469294.db2.gz HEDOZNHZPKYYLY-UHFFFAOYSA-N 1 0 408.329 3.440 40 10 HGCBRO CCCC[C@@H](c1nnnn1Cc1ccco1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000057671223 568495095 /nfs/dbraw/zinc/49/50/95/568495095.db2.gz JBWLGZOITTUXCR-NRFANRHFSA-N 1 0 410.522 3.377 40 10 HGCBRO Cc1cc(O[C@H](C)C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)ccc1Cl ZINC000222859273 568528723 /nfs/dbraw/zinc/52/87/23/568528723.db2.gz XYSFECMKJZHXNN-QGZVFWFLSA-N 1 0 401.938 3.484 40 10 HGCBRO C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000224687981 568592354 /nfs/dbraw/zinc/59/23/54/568592354.db2.gz PKVWOVJMGPXVMK-IBGZPJMESA-N 1 0 407.558 3.401 40 10 HGCBRO Oc1ccccc1C[N@@H+]1CCC[C@H]1c1nc(-c2ccc(N3CCOCC3)nc2)no1 ZINC000035425311 132801920 /nfs/dbraw/zinc/80/19/20/132801920.db2.gz YQNIQAYERYETNU-SFHVURJKSA-N 1 0 407.474 3.011 40 10 biogenic,in-vitro HGCBRO CCCN1CCc2cc(C[NH+]3CCC(Cc4nn(C)cc4C(=O)N(C)C)CC3)ccc21 ZINC000019756719 558274504 /nfs/dbraw/zinc/27/45/04/558274504.db2.gz MMPIWSJWYFCIIL-UHFFFAOYSA-N 1 0 423.605 3.349 40 10 HGCBRO Cc1c(C)c(N2CCCC2)ccc1C[NH+]1CCC(Cc2nn(C)cc2C(N)=O)CC1 ZINC000019756723 558274518 /nfs/dbraw/zinc/27/45/18/558274518.db2.gz PHQQDEKBYITSHH-UHFFFAOYSA-N 1 0 409.578 3.191 40 10 HGCBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccccn1 ZINC000223257959 568542927 /nfs/dbraw/zinc/54/29/27/568542927.db2.gz UHHWOYQVYXLZTE-FGZHOGPDSA-N 1 0 420.586 3.418 40 10 HGCBRO C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000224687930 568592319 /nfs/dbraw/zinc/59/23/19/568592319.db2.gz PKVWOVJMGPXVMK-LJQANCHMSA-N 1 0 407.558 3.401 40 10 HGCBRO CN(C(=O)c1c[nH]nc1[C@@H]1CCCN(C(=O)C[C@@H]2CCCC[N@@H+]2C)C1)c1ccccc1 ZINC000257332997 568813903 /nfs/dbraw/zinc/81/39/03/568813903.db2.gz XZPKEJZGWOVXMS-QUCCMNQESA-N 1 0 423.561 3.267 40 10 HGCBRO COc1ccccc1C1(O)CC[NH+](Cc2ccc(N3CCOCC3)cc2OC)CC1 ZINC000012328416 537014179 /nfs/dbraw/zinc/01/41/79/537014179.db2.gz JBMKEJXNLKSWAT-UHFFFAOYSA-N 1 0 412.530 3.024 40 10 HGCBRO CCC(=O)N1CCCc2cc([C@@H](O)C[NH+]3CCN(c4ccc(OC)cc4)CC3)ccc21 ZINC000019498889 558897334 /nfs/dbraw/zinc/89/73/34/558897334.db2.gz WORWSOCMCNIKBX-DEOSSOPVSA-N 1 0 423.557 3.240 40 10 HGCBRO CCN1CCc2cc(C[N@@H+]3CCC[C@H](c4nc(C)c5c(n4)N(C)C(=O)CC5)C3)ccc21 ZINC000072371131 558957702 /nfs/dbraw/zinc/95/77/02/558957702.db2.gz LSKXMRUCDYVQRV-FQEVSTJZSA-N 1 0 419.573 3.456 40 10 HGCBRO COc1ccc(N2CCN([C@H](c3nnnn3Cc3cccs3)C(C)C)CC2)cc1 ZINC000057671569 568495289 /nfs/dbraw/zinc/49/52/89/568495289.db2.gz ACEGZHJSQKERPU-FQEVSTJZSA-N 1 0 412.563 3.311 40 10 HGCBRO Cc1cc(O[C@@H](C)C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)ccc1Cl ZINC000222859219 568528768 /nfs/dbraw/zinc/52/87/68/568528768.db2.gz XYSFECMKJZHXNN-KRWDZBQOSA-N 1 0 401.938 3.484 40 10 HGCBRO CCOC(=O)c1cccc(NC(=S)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000225776850 568673548 /nfs/dbraw/zinc/67/35/48/568673548.db2.gz VDEOHUVGGXWMAC-UHFFFAOYSA-N 1 0 412.559 3.102 40 10 HGCBRO C[NH+]1CCN(c2ccc(CNC(=S)Nc3cccc(N4CCCC4=O)c3)cc2)CC1 ZINC000225777282 568673905 /nfs/dbraw/zinc/67/39/05/568673905.db2.gz ABSMUCAQFWYCFB-UHFFFAOYSA-N 1 0 423.586 3.052 40 10 HGCBRO CCOc1ccccc1[N+]1=C2SCCCN2[C@@](O)(c2cccc([N+](=O)[O-])c2)C1 ZINC000027525062 569363762 /nfs/dbraw/zinc/36/37/62/569363762.db2.gz LXKWRBDPGQZMCO-FQEVSTJZSA-N 1 0 400.480 3.164 40 10 HGCBRO OC1(c2ccccn2)[C@@H]2CCC[C@H]1C[N@@H+](Cc1ccc(N3CCOCC3)c(F)c1)C2 ZINC000012089079 132353835 /nfs/dbraw/zinc/35/38/35/132353835.db2.gz DWZXXFOJRISKDC-VXMMSVGHSA-N 1 0 411.521 3.177 40 10 HGCBRO COc1cc(N2CCOCC2)c(OC)cc1CN1CC[N@H+](C)C[C@H]1c1ccccc1 ZINC000036751993 558802749 /nfs/dbraw/zinc/80/27/49/558802749.db2.gz GSLRIZBNABXRCW-QFIPXVFZSA-N 1 0 411.546 3.029 40 10 HGCBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccccn1 ZINC000223258061 568542793 /nfs/dbraw/zinc/54/27/93/568542793.db2.gz UHHWOYQVYXLZTE-FCHUYYIVSA-N 1 0 420.586 3.418 40 10 HGCBRO CC(=O)Nc1ccc(N[N+](=O)c2ccc(NC(C)=O)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000025692653 569025340 /nfs/dbraw/zinc/02/53/40/569025340.db2.gz AYVVFLUUGGCFEC-VXPUYCOJSA-N 1 0 402.323 3.346 40 10 HGCBRO CCN1CCc2cc(C[N@@H+]3CCC[C@@H](c4nc(C)c5c(n4)N(C)C(=O)CC5)C3)ccc21 ZINC000019741496 569348674 /nfs/dbraw/zinc/34/86/74/569348674.db2.gz LSKXMRUCDYVQRV-HXUWFJFHSA-N 1 0 419.573 3.456 40 10 HGCBRO COc1cc(N2CCOCC2)ccc1C[NH+]1CCC(O)(c2ccccc2F)CC1 ZINC000012240582 132357610 /nfs/dbraw/zinc/35/76/10/132357610.db2.gz GTVVVFYSJAVKKS-UHFFFAOYSA-N 1 0 400.494 3.155 40 10 HGCBRO COc1ccc(N2CC[NH+](C[C@@H](O)CO[C@@H]3C[C@H]4CC[C@]3(C)C4(C)C)CC2)cc1 ZINC000056979758 558887150 /nfs/dbraw/zinc/88/71/50/558887150.db2.gz NFQDBPNUWFYENN-YWWGLXIYSA-N 1 0 402.579 3.410 40 10 HGCBRO