smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(c2ccc(CNC(=O)CSCc3ccc(Cl)cc3F)cc2)CC1 ZINC000222569012 568518772 /nfs/dbraw/zinc/51/87/72/568518772.db2.gz WMRQFHBHCBDVPP-UHFFFAOYSA-N 1 0 421.969 3.781 40 10 HHCBRO Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)n1-c1ccccc1 ZINC000223289905 568544269 /nfs/dbraw/zinc/54/42/69/568544269.db2.gz WKYLZSUSKSBXBC-FGZHOGPDSA-N 1 0 405.571 3.715 40 10 HHCBRO COc1ccc(N2CCC([NH+]3CCC(O)(COc4ccccc4F)CC3)CC2)cc1 ZINC000585282233 559119880 /nfs/dbraw/zinc/11/98/80/559119880.db2.gz ZXEMVDSUXUBOGX-UHFFFAOYSA-N 1 0 414.521 3.709 40 10 HHCBRO C[NH+]1CCN(c2ccc(CNC(=O)CCc3c(Cl)cccc3Cl)cc2)CC1 ZINC000225363130 568631592 /nfs/dbraw/zinc/63/15/92/568631592.db2.gz DCWLEXBXQLYJEW-UHFFFAOYSA-N 1 0 406.357 3.994 40 10 HHCBRO Cc1cc(N2CCCC2)ccc1C[N@H+]1CCc2c(=O)[nH]c(N3CCC(C)CC3)nc2C1 ZINC000072347356 558944425 /nfs/dbraw/zinc/94/44/25/558944425.db2.gz IFZMQNCADVNEDH-UHFFFAOYSA-N 1 0 421.589 3.885 40 10 HHCBRO Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)n1-c1ccccc1 ZINC000223290079 568544287 /nfs/dbraw/zinc/54/42/87/568544287.db2.gz WKYLZSUSKSBXBC-VXKWHMMOSA-N 1 0 405.571 3.715 40 10 HHCBRO COc1ccc(N2CCN(C(=O)c3ccc(C[NH+]4CCC(C)CC4)cc3)CC2)cc1 ZINC000020047479 558327750 /nfs/dbraw/zinc/32/77/50/558327750.db2.gz IZPUOVLBCCVJEU-UHFFFAOYSA-N 1 0 407.558 3.890 40 10 HHCBRO C[C@@H](Sc1ccc(Cl)cc1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000216928207 568469304 /nfs/dbraw/zinc/46/93/04/568469304.db2.gz MBKHMUQEPOOPCD-MRXNPFEDSA-N 1 0 403.979 3.889 40 10 HHCBRO CN(C)c1ccc(CN(Cc2cnc(N(C)C)nc2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000036740469 558801583 /nfs/dbraw/zinc/80/15/83/558801583.db2.gz HCVIGKNGCABKAL-UHFFFAOYSA-N 1 0 424.637 3.920 40 10 HHCBRO COc1ccc(N2CC[NH+](C[C@@H](O)CO[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)CC2)cc1 ZINC000055501563 558881857 /nfs/dbraw/zinc/88/18/57/558881857.db2.gz YXWLUFJYUXOUAJ-FPVCRCAZSA-N 1 0 404.595 3.656 40 10 HHCBRO CCc1nccn1Cc1cc(C[NH2+]C[C@@H](O)COc2ccc(C)cc2C)ccc1OC ZINC000585292186 559124690 /nfs/dbraw/zinc/12/46/90/559124690.db2.gz FQYNHEPXBKBXED-JOCHJYFZSA-N 1 0 423.557 3.649 40 10 HHCBRO C[NH+]1CCN(c2ccc(CNC(=O)CCSc3ccc(Cl)cc3)cc2)CC1 ZINC000216929593 568469324 /nfs/dbraw/zinc/46/93/24/568469324.db2.gz PGRGAJDDBVVFSN-UHFFFAOYSA-N 1 0 403.979 3.890 40 10 HHCBRO C[NH+]1CCN(c2ccc(CNC(=O)CCc3ccc(Cl)cc3Cl)cc2)CC1 ZINC000225379911 568632783 /nfs/dbraw/zinc/63/27/83/568632783.db2.gz ZBPNAIAKASSNPF-UHFFFAOYSA-N 1 0 406.357 3.994 40 10 HHCBRO COCCC(=O)N[C@@]1(C)C[C@H](c2ccc(O)c(C[NH+](C)C)c2)O[C@@H]2C[C@H](C)CC[C@H]21 ZINC000257320285 568810475 /nfs/dbraw/zinc/81/04/75/568810475.db2.gz VWAXRBPDIUMMKO-PMCWDRFCSA-N 1 0 418.578 3.631 40 10 HHCBRO C[NH+]1CCN(c2ccc(CNC(=O)c3ccccc3OCc3ccccc3)cc2)CC1 ZINC000218989022 568485670 /nfs/dbraw/zinc/48/56/70/568485670.db2.gz NAKSOAQKNJNTCK-UHFFFAOYSA-N 1 0 415.537 3.947 40 10 HHCBRO COc1ccc(N2CCN(C(=O)C3CC[NH+](Cc4cccc(C)c4)CC3)CC2)cc1 ZINC000009063024 569342272 /nfs/dbraw/zinc/34/22/72/569342272.db2.gz VZOIZQXCNRXGST-UHFFFAOYSA-N 1 0 407.558 3.564 40 10 HHCBRO Cc1nc([C@H]2CCC[N@H+](Cc3ccc(N4CCCC4)cc3)C2)nc2c1CCC(=O)N2C ZINC000019741291 558261973 /nfs/dbraw/zinc/26/19/73/558261973.db2.gz HZIJKGMYMRMACR-FQEVSTJZSA-N 1 0 419.573 3.674 40 10 HHCBRO C[C@@H]1CCc2cc(C[N@@H+]3C[C@@H](c4ccccn4)[C@]4(C3)CCCCC(=O)N4)ccc2N1C ZINC000019497225 558896160 /nfs/dbraw/zinc/89/61/60/558896160.db2.gz KUWOGUCJPVTOQC-BORKOYIJSA-N 1 0 418.585 3.881 40 10 HHCBRO Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000225435093 568637779 /nfs/dbraw/zinc/63/77/79/568637779.db2.gz WYKMGACHHHJWTA-FQEVSTJZSA-N 1 0 409.574 3.954 40 10 HHCBRO C[NH+]1CCN(c2ccc(CNC(=S)Nc3ccc(Br)cc3)cc2)CC1 ZINC000225775835 568673529 /nfs/dbraw/zinc/67/35/29/568673529.db2.gz SOFGTIYMHYEMTD-UHFFFAOYSA-N 1 0 419.392 3.688 40 10 HHCBRO COCCC(=O)N[C@]1(C)C[C@H](c2ccc(O)c(C[NH+](C)C)c2)O[C@@H]2C[C@H](C)CC[C@H]21 ZINC000257320284 568810403 /nfs/dbraw/zinc/81/04/03/568810403.db2.gz VWAXRBPDIUMMKO-DSQRQMGKSA-N 1 0 418.578 3.631 40 10 HHCBRO COc1ccc(N2CC[NH+](C[C@@H](O)CO[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)CC2)cc1 ZINC000020109685 558334829 /nfs/dbraw/zinc/33/48/29/558334829.db2.gz YXWLUFJYUXOUAJ-IVGWJTKZSA-N 1 0 404.595 3.656 40 10 HHCBRO CC[C@@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000217035418 568470530 /nfs/dbraw/zinc/47/05/30/568470530.db2.gz GFIUKXPYTPRHTL-OAQYLSRUSA-N 1 0 401.938 3.566 40 10 HHCBRO CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000223036527 568535134 /nfs/dbraw/zinc/53/51/34/568535134.db2.gz QZUBEZAHGZIXOX-JOCHJYFZSA-N 1 0 415.965 3.874 40 10 HHCBRO CCS(=O)(=O)c1ccc2oc([C@H]3CC[N@H+](Cc4ccc(N(C)C)cc4)C3)nc2c1 ZINC000049169118 291250026 /nfs/dbraw/zinc/25/00/26/291250026.db2.gz LOFIKSLERIWCML-KRWDZBQOSA-N 1 0 413.543 3.677 40 10 biogenic,in-vitro HHCBRO C[NH+]1CCN(Cc2cc(Cc3c[nH]c4cc5ccccc5cc4c3=O)ccc2O)CC1 ZINC000022942508 558527772 /nfs/dbraw/zinc/52/77/72/558527772.db2.gz XGWOBGNVJLRKCS-UHFFFAOYSA-N 1 0 413.521 3.725 40 10 HHCBRO CC1CC[NH+](Cc2ccc(C(=O)NCc3ccc(N4CCOCC4)cc3)cc2)CC1 ZINC000038753451 558813948 /nfs/dbraw/zinc/81/39/48/558813948.db2.gz IKSKRAQWBITPRT-UHFFFAOYSA-N 1 0 407.558 3.685 40 10 HHCBRO Cc1ccccc1[N+]1=C2SCCCN2[C@](O)(c2ccc(Br)cc2)C1 ZINC000001455314 560558069 /nfs/dbraw/zinc/55/80/69/560558069.db2.gz SRBLJCCYAMIQLV-LJQANCHMSA-N 1 0 404.353 3.928 40 10 HHCBRO C[NH+]1CCN(c2ccc(CNC(=O)CSCc3ccccc3Cl)cc2)CC1 ZINC000216928881 568469253 /nfs/dbraw/zinc/46/92/53/568469253.db2.gz SNCNJWIWMWDNQB-UHFFFAOYSA-N 1 0 403.979 3.641 40 10 HHCBRO C[C@H](Oc1cccc2ccccc21)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000219052422 568486410 /nfs/dbraw/zinc/48/64/10/568486410.db2.gz LBXJMOFMGNLUFO-IBGZPJMESA-N 1 0 403.526 3.675 40 10 HHCBRO C[C@]1(O)CC[N@H+](Cc2cc(Br)ccc2O)C[C@@H]1Oc1cccc(F)c1 ZINC000257283688 568799617 /nfs/dbraw/zinc/79/96/17/568799617.db2.gz OZJPBVHVUYYTJS-OALUTQOASA-N 1 0 410.283 3.698 40 10 HHCBRO COc1ccc(N2CC[NH+](C[C@@H](O)CCO[C@@H]3C[C@H]4CC[C@]3(C)C4(C)C)CC2)cc1 ZINC000057646667 568927970 /nfs/dbraw/zinc/92/79/70/568927970.db2.gz AJDHPXQJIJMMJH-YTWNAQTBSA-N 1 0 416.606 3.800 40 10 HHCBRO C[NH+]1CCN(c2ccc(CNC(=S)Nc3cccc(C(F)(F)F)c3)cc2)CC1 ZINC000225776009 568673598 /nfs/dbraw/zinc/67/35/98/568673598.db2.gz YZDLCDHGPXIMEJ-UHFFFAOYSA-N 1 0 408.493 3.944 40 10 HHCBRO COc1ccc(N2CCN(C(=O)c3ccc(C[N@@H+]4CCC[C@H](C)C4)cc3)CC2)cc1 ZINC000020107083 558333866 /nfs/dbraw/zinc/33/38/66/558333866.db2.gz TWIZBGMFHOEBMJ-FQEVSTJZSA-N 1 0 407.558 3.890 40 10 HHCBRO COc1ccc(N2CC[NH+](C[C@@H](O)CO[C@@H]3C[C@H](C)CC[C@@H]3C(C)C)CC2)cc1 ZINC000055501561 558881767 /nfs/dbraw/zinc/88/17/67/558881767.db2.gz YXWLUFJYUXOUAJ-WDWDUUAGSA-N 1 0 404.595 3.656 40 10 HHCBRO C[NH+]1CCN(c2ccc(CNC(=O)CCCOc3ccc(Cl)cc3)cc2)CC1 ZINC000216946773 568469741 /nfs/dbraw/zinc/46/97/41/568469741.db2.gz OLLUPCOUPHBAQP-UHFFFAOYSA-N 1 0 401.938 3.567 40 10 HHCBRO Cc1cc(O[C@@H](C)C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc(C)c1Cl ZINC000216946430 568469765 /nfs/dbraw/zinc/46/97/65/568469765.db2.gz FEYJOVOXPNJEKF-SFHVURJKSA-N 1 0 415.965 3.792 40 10 HHCBRO C[C@@H](Oc1ccc2ccccc2c1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000219036891 568486127 /nfs/dbraw/zinc/48/61/27/568486127.db2.gz SMCLVJVFOOZGAR-LJQANCHMSA-N 1 0 403.526 3.675 40 10 HHCBRO Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)OCC[NH+](C)C)C2=O)cc1 ZINC000005376053 557649110 /nfs/dbraw/zinc/64/91/10/557649110.db2.gz ZKKAMHJLDQESBL-SDXDJHTJSA-N 1 0 420.600 3.861 40 10 HHCBRO Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)n1-c1ccccc1 ZINC000223290026 568544229 /nfs/dbraw/zinc/54/42/29/568544229.db2.gz WKYLZSUSKSBXBC-FCHUYYIVSA-N 1 0 405.571 3.715 40 10 HHCBRO Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)n1-c1ccccc1 ZINC000223289965 568544244 /nfs/dbraw/zinc/54/42/44/568544244.db2.gz WKYLZSUSKSBXBC-YADHBBJMSA-N 1 0 405.571 3.715 40 10 HHCBRO COc1ccc(N2CCN(C(=O)C3CC[NH+](Cc4ccc(C)cc4)CC3)CC2)cc1 ZINC000009063994 569342517 /nfs/dbraw/zinc/34/25/17/569342517.db2.gz HUZCMFCYFBHLDW-UHFFFAOYSA-N 1 0 407.558 3.564 40 10 HHCBRO C[NH+]1CCN(c2ccc(CNC(=O)CSCc3c(F)cccc3Cl)cc2)CC1 ZINC000216931834 568469322 /nfs/dbraw/zinc/46/93/22/568469322.db2.gz PEQDGCANZPEQJS-UHFFFAOYSA-N 1 0 421.969 3.781 40 10 HHCBRO C[NH+]1CCN(c2ccc(CNC(=O)/C(=C/c3ccco3)c3ccccc3)cc2)CC1 ZINC000218109182 568475149 /nfs/dbraw/zinc/47/51/49/568475149.db2.gz AHMKIEKWHZVAMH-HKOYGPOVSA-N 1 0 401.510 3.888 40 10 HHCBRO C[C@@H](Oc1cccc2ccccc21)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000219052342 568486403 /nfs/dbraw/zinc/48/64/03/568486403.db2.gz LBXJMOFMGNLUFO-LJQANCHMSA-N 1 0 403.526 3.675 40 10 HHCBRO Cc1nc([C@@H]2CCC[N@H+](Cc3ccc(N4CCCC4)cc3)C2)nc2c1CCC(=O)N2C ZINC000019741289 558262087 /nfs/dbraw/zinc/26/20/87/558262087.db2.gz HZIJKGMYMRMACR-HXUWFJFHSA-N 1 0 419.573 3.674 40 10 HHCBRO COc1cccc(N2CCC[N@@H+](C3CCN(c4ccc5c(c4)OCO5)CC3)CC2)c1 ZINC000012144173 132355131 /nfs/dbraw/zinc/35/51/31/132355131.db2.gz ZLSOMZQZXNFHKY-UHFFFAOYSA-N 1 0 409.530 3.605 40 10 HHCBRO Cc1cc(O[C@H](C)C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc(C)c1Cl ZINC000216946448 568469798 /nfs/dbraw/zinc/46/97/98/568469798.db2.gz FEYJOVOXPNJEKF-GOSISDBHSA-N 1 0 415.965 3.792 40 10 HHCBRO CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000223036583 568535173 /nfs/dbraw/zinc/53/51/73/568535173.db2.gz QZUBEZAHGZIXOX-QFIPXVFZSA-N 1 0 415.965 3.874 40 10 HHCBRO COc1ccc(NC(=S)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1Cl ZINC000225776255 568673502 /nfs/dbraw/zinc/67/35/02/568673502.db2.gz GLPDUAZLSMAJKN-UHFFFAOYSA-N 1 0 404.967 3.587 40 10 HHCBRO C[C@@]1(O)CC[N@H+](Cc2ccccc2O)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1 ZINC000514289822 560031557 /nfs/dbraw/zinc/03/15/57/560031557.db2.gz IFDVNDJFNRWLKO-WPFOTENUSA-N 1 0 422.550 3.950 40 10 biogenic,in-vitro HHCBRO C[NH+]1CCN(c2ccc(CNC(=O)CSCc3ccc(Cl)cc3)cc2)CC1 ZINC000216929070 568469336 /nfs/dbraw/zinc/46/93/36/568469336.db2.gz CXUUGJRPPLIBHS-UHFFFAOYSA-N 1 0 403.979 3.641 40 10 HHCBRO Cc1ccc(C(C)C)c(O[C@H](C)C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000225435128 568637875 /nfs/dbraw/zinc/63/78/75/568637875.db2.gz WYKMGACHHHJWTA-HXUWFJFHSA-N 1 0 409.574 3.954 40 10 HHCBRO CC1CCN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2c(O)ccc4ccccc42)C3)CC1 ZINC000072347360 521046405 /nfs/dbraw/zinc/04/64/05/521046405.db2.gz VCPLSGSVSNQBQR-UHFFFAOYSA-N 1 0 404.514 3.836 40 10 HHCBRO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)NCc3ccc(N4CCOCC4)cc3)cc2)C1 ZINC000022510120 558492687 /nfs/dbraw/zinc/49/26/87/558492687.db2.gz NRMOPGFHZHASPU-FQEVSTJZSA-N 1 0 407.558 3.685 40 10 HHCBRO C[NH+]1CCN(c2ccc(CNC(=O)CSCc3cccc(Cl)c3)cc2)CC1 ZINC000216928977 568469296 /nfs/dbraw/zinc/46/92/96/568469296.db2.gz ISSWQEICAKIGHV-UHFFFAOYSA-N 1 0 403.979 3.641 40 10 HHCBRO O=C(Cc1c[s+]c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n12)Nc1ccccc1 ZINC000001637125 557278060 /nfs/dbraw/zinc/27/80/60/557278060.db2.gz OBPWJOUYMXHKPC-YVLHZVERSA-O 1 0 424.483 3.912 40 10 HHCBRO COc1ccc(N2CCN(C(=O)c3ccc(C[N@@H+]4CCC[C@@H](C)C4)cc3)CC2)cc1 ZINC000020107081 558333861 /nfs/dbraw/zinc/33/38/61/558333861.db2.gz TWIZBGMFHOEBMJ-HXUWFJFHSA-N 1 0 407.558 3.890 40 10 HHCBRO C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2c(O)ccc4ccccc42)C3)C1 ZINC000072347345 558944511 /nfs/dbraw/zinc/94/45/11/558944511.db2.gz XHMAQZVKFYSCNS-INIZCTEOSA-N 1 0 404.514 3.836 40 10 HHCBRO Cc1ccccc1[N+]1=C2SCCCN2[C@@](O)(c2ccc(Br)cc2)C1 ZINC000001455315 560558081 /nfs/dbraw/zinc/55/80/81/560558081.db2.gz SRBLJCCYAMIQLV-IBGZPJMESA-N 1 0 404.353 3.928 40 10 HHCBRO CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000224213960 568574051 /nfs/dbraw/zinc/57/40/51/568574051.db2.gz JFDPEWLSWIMASQ-VWLOTQADSA-N 1 0 421.585 3.791 40 10 HHCBRO Cc1c(C[N@@H+]2C[C@@H](c3cccnc3)[C@]3(C2)CCCC(=O)N3)ccc(N2CCCC2)c1C ZINC000019577406 558933205 /nfs/dbraw/zinc/93/32/05/558933205.db2.gz GIKAIZGHQBQKDS-JYFHCDHNSA-N 1 0 418.585 3.937 40 10 HHCBRO C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000216945789 568469802 /nfs/dbraw/zinc/46/98/02/568469802.db2.gz NZORMAFUJUJIBL-LJQANCHMSA-N 1 0 409.574 3.820 40 10 HHCBRO CC[C@@H](Oc1ccccc1Cl)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000217026102 568470311 /nfs/dbraw/zinc/47/03/11/568470311.db2.gz XCKLOIFNYZGSJG-HXUWFJFHSA-N 1 0 401.938 3.566 40 10 HHCBRO CC[C@H](Oc1ccccc1Cl)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000217026147 568470323 /nfs/dbraw/zinc/47/03/23/568470323.db2.gz XCKLOIFNYZGSJG-FQEVSTJZSA-N 1 0 401.938 3.566 40 10 HHCBRO C[NH+]1CCN(c2ccc(CNC(=S)Nc3ccc(C(F)(F)F)cc3)cc2)CC1 ZINC000225776605 568673707 /nfs/dbraw/zinc/67/37/07/568673707.db2.gz SQTPHVKGPVJUEL-UHFFFAOYSA-N 1 0 408.493 3.944 40 10 HHCBRO Cc1nn(C)c2nc(C3CC[NH+](Cc4ccc(N5CCOCC5)cc4C)CC3)ccc12 ZINC000019744653 132469996 /nfs/dbraw/zinc/46/99/96/132469996.db2.gz DYSIKYYOTOROEL-UHFFFAOYSA-N 1 0 419.573 3.801 40 10 HHCBRO C[C@H](Oc1ccc2ccccc2c1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000219036957 568486161 /nfs/dbraw/zinc/48/61/61/568486161.db2.gz SMCLVJVFOOZGAR-IBGZPJMESA-N 1 0 403.526 3.675 40 10 HHCBRO C[C@@]1(O)CC[N@H+](Cc2ccccc2O)[C@@H](c2ccccc2)[C@@H]1NC(=O)C1CCCC1 ZINC000604383085 568489703 /nfs/dbraw/zinc/48/97/03/568489703.db2.gz HBEPVBRKVINNRM-SONWIMMPSA-N 1 0 408.542 3.765 40 10 biogenic,in-vitro HHCBRO COc1ccc(N2CC[NH+](C[C@@H](O)CO[C@@H]3C[C@H](C)CC[C@H]3C(C)C)CC2)cc1 ZINC000055501562 558881848 /nfs/dbraw/zinc/88/18/48/558881848.db2.gz YXWLUFJYUXOUAJ-HFGNEKBZSA-N 1 0 404.595 3.656 40 10 HHCBRO CCN(CC)c1ccc(C[NH+]2CCC3(CC2)NC(=O)c2ccccc2O3)c(OC)c1 ZINC000019526495 558907679 /nfs/dbraw/zinc/90/76/79/558907679.db2.gz XHZHNRYJEVAROU-UHFFFAOYSA-N 1 0 409.530 3.656 40 10 HHCBRO C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000216945809 568469732 /nfs/dbraw/zinc/46/97/32/568469732.db2.gz NZORMAFUJUJIBL-IBGZPJMESA-N 1 0 409.574 3.820 40 10 HHCBRO C[C@H]1CCc2cc(C[N@@H+]3C[C@@H](c4ccccn4)[C@]4(C3)CCCCC(=O)N4)ccc2N1C ZINC000019497226 558896196 /nfs/dbraw/zinc/89/61/96/558896196.db2.gz KUWOGUCJPVTOQC-NDIWIEOSSA-N 1 0 418.585 3.881 40 10 HHCBRO C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2c(O)ccc4ccccc42)C3)C1 ZINC000072347344 558944464 /nfs/dbraw/zinc/94/44/64/558944464.db2.gz XHMAQZVKFYSCNS-MRXNPFEDSA-N 1 0 404.514 3.836 40 10 HHCBRO CC[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000217026511 568470297 /nfs/dbraw/zinc/47/02/97/568470297.db2.gz OFSBHIFTJQKMAB-OAQYLSRUSA-N 1 0 401.938 3.566 40 10 HHCBRO C[NH+]1CCN(c2ccc(CNC(=O)CCc3ccc(Cl)c(Cl)c3)cc2)CC1 ZINC000225339288 568630489 /nfs/dbraw/zinc/63/04/89/568630489.db2.gz DMEQLSPRQUSESR-UHFFFAOYSA-N 1 0 406.357 3.994 40 10 HHCBRO COc1ccc(N2CC[NH+](C[C@@H](O)CCO[C@@H]3C[C@@H]4CC[C@@]3(C)C4(C)C)CC2)cc1 ZINC000028295578 569026511 /nfs/dbraw/zinc/02/65/11/569026511.db2.gz AJDHPXQJIJMMJH-FEGXGRLVSA-N 1 0 416.606 3.800 40 10 HHCBRO CNC(=O)[C@@]1(Cc2cc(C(C)C)no2)CC[N@H+](Cc2ccc(N3CCCC3)cc2)C1 ZINC000019739102 569348610 /nfs/dbraw/zinc/34/86/10/569348610.db2.gz MXUPMDHGKVDKJJ-XMMPIXPASA-N 1 0 410.562 3.579 40 10 HHCBRO CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCCC(=O)OCC[NH+](C)C)C1=O ZINC000005376109 557649043 /nfs/dbraw/zinc/64/90/43/557649043.db2.gz GYPRGJDGABKNGR-BEQKSFQUSA-N 1 0 418.584 3.719 40 10 HHCBRO O=C(Cc1c[s+]c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n12)Nc1ccccc1 ZINC000008665097 557799310 /nfs/dbraw/zinc/79/93/10/557799310.db2.gz OBPWJOUYMXHKPC-LICLKQGHSA-O 1 0 424.483 3.912 40 10 HHCBRO CCc1nccn1Cc1cc(C[NH2+]C[C@H](O)COc2ccc(C)cc2C)ccc1OC ZINC000585292190 559124736 /nfs/dbraw/zinc/12/47/36/559124736.db2.gz FQYNHEPXBKBXED-QFIPXVFZSA-N 1 0 423.557 3.649 40 10 HHCBRO C[C@H](Sc1ccc(Cl)cc1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000216928225 568469343 /nfs/dbraw/zinc/46/93/43/568469343.db2.gz MBKHMUQEPOOPCD-INIZCTEOSA-N 1 0 403.979 3.889 40 10 HHCBRO C[NH+]1CCN(c2ccc(CNC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1 ZINC000218980119 568485511 /nfs/dbraw/zinc/48/55/11/568485511.db2.gz IJXZYKBZIQUTOZ-UHFFFAOYSA-N 1 0 415.537 3.947 40 10 HHCBRO CC[C@H](Oc1cccc(Cl)c1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000217026549 568470279 /nfs/dbraw/zinc/47/02/79/568470279.db2.gz OFSBHIFTJQKMAB-NRFANRHFSA-N 1 0 401.938 3.566 40 10 HHCBRO CNC(=O)[C@]1(Cc2cc(C(C)C)no2)CC[N@H+](Cc2ccc(N3CCCC3)cc2)C1 ZINC000019739103 569348701 /nfs/dbraw/zinc/34/87/01/569348701.db2.gz MXUPMDHGKVDKJJ-DEOSSOPVSA-N 1 0 410.562 3.579 40 10 HHCBRO CN(CCO)c1ccc(C[NH+]2CCC(n3c(=O)oc4ccc(Cl)cc43)CC2)cc1 ZINC000072347907 558945219 /nfs/dbraw/zinc/94/52/19/558945219.db2.gz DHLJDVJEZWFKGA-UHFFFAOYSA-N 1 0 415.921 3.514 40 10 HHCBRO CC[C@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000217035455 568470448 /nfs/dbraw/zinc/47/04/48/568470448.db2.gz GFIUKXPYTPRHTL-NRFANRHFSA-N 1 0 401.938 3.566 40 10 HHCBRO C[NH+]1CCN(c2ccc(CNC(=S)Nc3cccc(Br)c3)cc2)CC1 ZINC000225775810 568673700 /nfs/dbraw/zinc/67/37/00/568673700.db2.gz RACMAWCNEUVYNJ-UHFFFAOYSA-N 1 0 419.392 3.688 40 10 HHCBRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)NCc3ccc(N4CCOCC4)cc3)cc2)C1 ZINC000022510115 558492666 /nfs/dbraw/zinc/49/26/66/558492666.db2.gz NRMOPGFHZHASPU-HXUWFJFHSA-N 1 0 407.558 3.685 40 10 HHCBRO CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000224213907 568574013 /nfs/dbraw/zinc/57/40/13/568574013.db2.gz JFDPEWLSWIMASQ-RUZDIDTESA-N 1 0 421.585 3.791 40 10 HHCBRO CN(C)c1ccc(C[NH2+]C[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nn2C)cc1 ZINC000020503730 568619573 /nfs/dbraw/zinc/61/95/73/568619573.db2.gz IROVNFTTXSLRAT-NNWRFLSQSA-N 1 0 419.573 3.714 40 10 biogenic,in-vitro HHCBRO COc1ccc(N2CCN(C(=O)C3CC[NH+](Cc4ccccc4C)CC3)CC2)cc1 ZINC000039763829 558685868 /nfs/dbraw/zinc/68/58/68/558685868.db2.gz CITZGBXPWLXBQI-UHFFFAOYSA-N 1 0 407.558 3.564 40 10 HHCBRO CS(=O)(=O)N(Cc1ccc(C(=O)N=NC=C2C=C[NH2+]C=C2)cc1)c1ccccc1 ZINC000409415945 560723623 /nfs/dbraw/zinc/72/36/23/560723623.db2.gz UKKBMXJHOMOEKD-UHFFFAOYSA-N 1 0 408.483 3.760 40 10 HHCBRO Cc1cc(Cl)cc(C[N@H+](C)CCc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1O ZINC000104061061 559157595 /nfs/dbraw/zinc/15/75/95/559157595.db2.gz JCTUCALMLNIKSU-UHFFFAOYSA-N 1 0 424.797 3.753 40 10 HHCBRO CCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(O)c(C[NH+](C)C)c4)OCC[C@@]31C2 ZINC000257263813 568793858 /nfs/dbraw/zinc/79/38/58/568793858.db2.gz LROYTSDTCOQHDP-OPCLUDPOSA-N 1 0 400.563 3.862 40 10 HHCBRO