smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(C[NH2+][C@@H]2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)CC(=O)N(C)C2)c1 ZINC000096113397 291197111 /nfs/dbraw/zinc/19/71/11/291197111.db2.gz VCGZBOBEOJARNG-WOJBJXKFSA-N 2 1 416.566 1.576 40 0 biogenic,in-vitro HDABMP O[C@]1(CN2CCOCC2)CC[N@@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C1 ZINC000585271029 559116620 /nfs/dbraw/zinc/11/66/20/559116620.db2.gz DFDZIFWVURQOCF-QHCPKHFHSA-N 2 1 403.567 1.820 40 0 HDABMP CC(=O)N[C@@H]1CO[C@@H]2CCC[N@H+](Cc3ccc(OCC[NH+](C)C)cc3)[C@@H]2C[C@@]1(C)O ZINC000257343001 559283460 /nfs/dbraw/zinc/28/34/60/559283460.db2.gz ZQZSRFFEGHHXSM-SSGKUCQKSA-N 2 1 419.566 1.636 40 0 HDABMP C[N@H+]1CCCN(C(=O)c2nnc3n2CCOC32CC[NH+](Cc3ccco3)CC2)CC1 ZINC000306123604 568886799 /nfs/dbraw/zinc/88/67/99/568886799.db2.gz ARHYXQDAOVKWTQ-UHFFFAOYSA-N 2 1 414.510 1.170 40 0 HDABMP Cc1ccc(C[N@@H+]2C[C@@H]3Cc4nnc(C(=O)NCC[NH+](C)C)n4C[C@H]3C2)cc1F ZINC000306140175 568901907 /nfs/dbraw/zinc/90/19/07/568901907.db2.gz UMHDCLGCEIQOIX-DLBZAZTESA-N 2 1 400.502 1.321 40 0 HDABMP COCCOc1ccc(C(=O)N[C@@H]2CN(C3CC[NH+](C)CC3)CCC[C@H]2O)cc1 ZINC000015672213 291195378 /nfs/dbraw/zinc/19/53/78/291195378.db2.gz FGECBEWQRBMMQU-NHCUHLMSSA-N 2 1 405.539 1.361 40 0 biogenic,in-vitro HDABMP C[C@@H]1CCC[N@@H+](C[C@H](O)CN2CCN(C[C@H](O)C[NH+]3CCC[C@H](C)C3)[C@H](C)C2)C1 ZINC000022580050 558500029 /nfs/dbraw/zinc/50/00/29/558500029.db2.gz BJPTXBJPXSMOAI-ISBRNDMJSA-N 2 1 410.647 1.178 40 0 HDABMP C[C@@H]1CCC[NH+](C[C@H](O)CN2CCN(C[C@H](O)C[N@@H+]3CCC[C@H](C)C3)[C@H](C)C2)C1 ZINC000022580050 558500030 /nfs/dbraw/zinc/50/00/30/558500030.db2.gz BJPTXBJPXSMOAI-ISBRNDMJSA-N 2 1 410.647 1.178 40 0 HDABMP C[C@@H]1CCC[NH+](C[C@H](O)CN2CCN(C[C@H](O)C[N@H+]3CCC[C@H](C)C3)[C@H](C)C2)C1 ZINC000022580050 558500033 /nfs/dbraw/zinc/50/00/33/558500033.db2.gz BJPTXBJPXSMOAI-ISBRNDMJSA-N 2 1 410.647 1.178 40 0 HDABMP COc1cc(C[N@H+]2CC[C@@](O)(CN3CCOCC3)C2)ccc1OCCC[NH+](C)C ZINC000585274224 559118550 /nfs/dbraw/zinc/11/85/50/559118550.db2.gz URNFHDUJFXHVHM-JOCHJYFZSA-N 2 1 407.555 1.295 40 0 HDABMP CS(=O)(=O)N[C@H]1CC[N@@H+](CC2CCOCC2)C[C@]12CCN(Cc1ccccc1)C2 ZINC000306123475 568886645 /nfs/dbraw/zinc/88/66/45/568886645.db2.gz AOFQCKWFYLJCQS-VXKWHMMOSA-N 2 1 421.607 1.929 40 0 HDABMP C[NH+](C)CCNC(=O)c1nnc2n1C[C@H]1C[N@H+](Cc3ccc(Cl)s3)C[C@H]1C2 ZINC000306129071 568891665 /nfs/dbraw/zinc/89/16/65/568891665.db2.gz HTWJHGNEIAOWFY-CHWSQXEVSA-N 2 1 408.959 1.589 40 0 HDABMP COc1ccc(C[NH2+][C@@H]2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)CC(=O)N(C)C2)cc1 ZINC000096113398 291196777 /nfs/dbraw/zinc/19/67/77/291196777.db2.gz FDZGRBPUJDJGMU-WOJBJXKFSA-N 2 1 416.566 1.576 40 0 biogenic,in-vitro HDABMP C[C@@H]1CCC[N@@H+](C[C@H](O)CN2C[C@@H](C)N(C[C@H](O)C[NH+]3CCC[C@H](C)C3)[C@@H](C)C2)C1 ZINC000022868668 558518178 /nfs/dbraw/zinc/51/81/78/558518178.db2.gz VIIYPGRJPRVVNW-HYANYTLRSA-N 2 1 424.674 1.567 40 0 HDABMP C[C@@H]1CCC[NH+](C[C@H](O)CN2C[C@@H](C)N(C[C@H](O)C[N@@H+]3CCC[C@H](C)C3)[C@@H](C)C2)C1 ZINC000022868668 558518180 /nfs/dbraw/zinc/51/81/80/558518180.db2.gz VIIYPGRJPRVVNW-HYANYTLRSA-N 2 1 424.674 1.567 40 0 HDABMP C[C@@H]1CCC[NH+](C[C@H](O)CN2C[C@@H](C)N(C[C@H](O)C[N@H+]3CCC[C@H](C)C3)[C@@H](C)C2)C1 ZINC000022868668 558518182 /nfs/dbraw/zinc/51/81/82/558518182.db2.gz VIIYPGRJPRVVNW-HYANYTLRSA-N 2 1 424.674 1.567 40 0 HDABMP Cc1[nH+]ccn1CC1(O)CC[NH+](Cc2ccccc2OCCN2CCOCC2)CC1 ZINC000019288007 558861262 /nfs/dbraw/zinc/86/12/62/558861262.db2.gz FVNMEQMCSMDWKG-UHFFFAOYSA-N 2 1 414.550 1.930 40 0 HDABMP COc1cccc([C@@H]2C[NH2+]C[C@H]2c2cc(=O)[nH]c(NCCC[NH+]3CCOCC3)n2)c1 ZINC000019566199 558925975 /nfs/dbraw/zinc/92/59/75/558925975.db2.gz UNSSYGVNVWMMBV-RBUKOAKNSA-N 2 1 413.522 1.796 40 0 HDABMP Cn1cc(C[N@@H+]2C[C@@H]3C[NH+](CC4CC4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1 ZINC000096056197 559094096 /nfs/dbraw/zinc/09/40/96/559094096.db2.gz CQIYRYKDMQLEQS-UNMCSNQZSA-N 2 1 401.555 1.203 40 0 HDABMP Cn1cc(C[N@H+]2C[C@@H]3C[NH+](CC4CC4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1 ZINC000096056197 559094098 /nfs/dbraw/zinc/09/40/98/559094098.db2.gz CQIYRYKDMQLEQS-UNMCSNQZSA-N 2 1 401.555 1.203 40 0 HDABMP Cn1cc(C[NH+]2C[C@@H]3C[N@H+](CC4CC4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1 ZINC000096056197 559094099 /nfs/dbraw/zinc/09/40/99/559094099.db2.gz CQIYRYKDMQLEQS-UNMCSNQZSA-N 2 1 401.555 1.203 40 0 HDABMP Cn1cc(C[NH+]2C[C@@H]3C[N@@H+](CC4CC4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1 ZINC000096056197 559094101 /nfs/dbraw/zinc/09/41/01/559094101.db2.gz CQIYRYKDMQLEQS-UNMCSNQZSA-N 2 1 401.555 1.203 40 0 HDABMP COc1ccc(CC[NH3+])cc1C[N@H+]1CC[C@@](C)(O)[C@H](n2cnc3c2ncnc3N)C1 ZINC000257205187 568777699 /nfs/dbraw/zinc/77/76/99/568777699.db2.gz AXZZGTUSCGMJCO-DYESRHJHSA-N 2 1 411.510 1.116 40 0 HDABMP C[NH+](C)[C@H]1CCN(C(=O)c2ccc3nnc([C@H]4CC[N@@H+](Cc5cccnc5)C4)n3c2)C1 ZINC000096156196 559100271 /nfs/dbraw/zinc/10/02/71/559100271.db2.gz BZCBUKFDTOWPDG-ICSRJNTNSA-N 2 1 419.533 1.890 40 0 HDABMP C[NH+](C)CCNC(=O)c1nnc2n1C[C@@H]1C[N@H+](Cc3cccc(Cl)c3)C[C@H]1C2 ZINC000306135668 568897599 /nfs/dbraw/zinc/89/75/99/568897599.db2.gz OXKIFKMEEFMWEB-CVEARBPZSA-N 2 1 402.930 1.527 40 0 HDABMP CNc1nc([C@@H]2CCC[NH2+]2)nc2c1CN(C(=O)C[N@H+](C)Cc1ccc(OC)cc1)CC2 ZINC000072372382 558959750 /nfs/dbraw/zinc/95/97/50/558959750.db2.gz GYMGLOYKWDNJMU-FQEVSTJZSA-N 2 1 424.549 1.968 40 0 HDABMP CNc1nc([C@@H]2CCC[NH2+]2)nc2c1CN(C(=O)C[N@@H+](C)Cc1ccc(OC)cc1)CC2 ZINC000072372382 558959752 /nfs/dbraw/zinc/95/97/52/558959752.db2.gz GYMGLOYKWDNJMU-FQEVSTJZSA-N 2 1 424.549 1.968 40 0 HDABMP C[NH+](C)[C@@H]1CCN(C(=O)c2ccc3nnc([C@H]4CC[N@@H+](Cc5cccnc5)C4)n3c2)C1 ZINC000096156195 559100289 /nfs/dbraw/zinc/10/02/89/559100289.db2.gz BZCBUKFDTOWPDG-AZUAARDMSA-N 2 1 419.533 1.890 40 0 HDABMP COc1cc(C[N@@H+]2C[C@H](O)[C@@H](N3CCC(F)(F)CC3)C2)ccc1OCC[NH+](C)C ZINC000257295831 559285781 /nfs/dbraw/zinc/28/57/81/559285781.db2.gz RABXNGXFYJMFKK-ROUUACIJSA-N 2 1 413.509 1.912 40 0 HDABMP COc1cc(C[N@H+]2C[C@H](O)[C@@H](N3CCC(F)(F)CC3)C2)ccc1OCC[NH+](C)C ZINC000257295831 559285782 /nfs/dbraw/zinc/28/57/82/559285782.db2.gz RABXNGXFYJMFKK-ROUUACIJSA-N 2 1 413.509 1.912 40 0 HDABMP C[NH+](C)CCn1ccc(-c2nc(C(=O)NCCC[NH+]3CCOCC3)c3ccccn32)c1 ZINC000306133927 568896076 /nfs/dbraw/zinc/89/60/76/568896076.db2.gz MZNPGNXYTBHTQI-UHFFFAOYSA-N 2 1 424.549 1.817 40 0 HDABMP C[NH+](C)CCNC(=O)c1nnc2n1C[C@H]1C[N@H+](Cc3ccccc3Cl)C[C@@H]1C2 ZINC000306136866 568898622 /nfs/dbraw/zinc/89/86/22/568898622.db2.gz QFGCDWODAQCALO-JKSUJKDBSA-N 2 1 402.930 1.527 40 0 HDABMP O[C@@]1(CN2CCOCC2)CC[N@@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C1 ZINC000585271026 559116624 /nfs/dbraw/zinc/11/66/24/559116624.db2.gz DFDZIFWVURQOCF-HSZRJFAPSA-N 2 1 403.567 1.820 40 0 HDABMP CN(Cc1ccccc1)C(=O)[C@H]1C[N@@H+](C)CC2(CC[NH+](Cc3cnn(C)c3)CC2)O1 ZINC000306132748 568894781 /nfs/dbraw/zinc/89/47/81/568894781.db2.gz LQYUYDIQSIOZRK-OAQYLSRUSA-N 2 1 411.550 1.744 40 0 HDABMP Cc1ccc(C[N@@H+]2C[C@@H]3Cc4nnc(C(=O)NCC[NH+](C)C)n4C[C@@H]3C2)cc1F ZINC000306140177 568902171 /nfs/dbraw/zinc/90/21/71/568902171.db2.gz UMHDCLGCEIQOIX-IRXDYDNUSA-N 2 1 400.502 1.321 40 0 HDABMP CC[NH+](CC)CCNC(=O)c1ccc2nnc([C@H]3C[N@H+](C)CCN3C(C)C)n2c1 ZINC000096268073 559108453 /nfs/dbraw/zinc/10/84/53/559108453.db2.gz QTJOKKOFOHMXCI-GOSISDBHSA-N 2 1 401.559 1.498 40 0 HDABMP CC[NH+](CC)CCNC(=O)c1ccc2nnc([C@H]3C[N@@H+](C)CCN3C(C)C)n2c1 ZINC000096268073 559108455 /nfs/dbraw/zinc/10/84/55/559108455.db2.gz QTJOKKOFOHMXCI-GOSISDBHSA-N 2 1 401.559 1.498 40 0 HDABMP COc1ccc(CCNC(=O)[C@H]2C[N@@H+](C)C[C@@H]2c2ccc(CNC(=O)C[NH3+])cc2)cc1 ZINC000257270351 568795758 /nfs/dbraw/zinc/79/57/58/568795758.db2.gz MTVWUOBLWCDPDQ-YADHBBJMSA-N 2 1 424.545 1.274 40 0 HDABMP CS(=O)(=O)N[C@@H]1CC[N@@H+](CC2CCOCC2)C[C@]12CCN(Cc1ccccc1)C2 ZINC000306123476 568886656 /nfs/dbraw/zinc/88/66/56/568886656.db2.gz AOFQCKWFYLJCQS-YADHBBJMSA-N 2 1 421.607 1.929 40 0 HDABMP Cc1cc(CNC(=O)[C@@H]2CCC[C@@H]([NH2+]C3CC[NH+](C)CC3)CN(C)C(=O)C2)no1 ZINC000096113490 291198283 /nfs/dbraw/zinc/19/82/83/291198283.db2.gz ARRCQQJOQFEIPP-SJLPKXTDSA-N 2 1 405.543 1.300 40 0 biogenic,in-vitro HDABMP O=C(c1ccccc1)N1CC[C@@H](O)[C@](O)(C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000585289094 559122372 /nfs/dbraw/zinc/12/23/72/559122372.db2.gz DPBOBXHEYQLFIE-NOZRDPDXSA-N 2 1 423.557 1.879 40 0 HDABMP C[NH+]1CCN(C(=O)C[C@H]2CN(C(=O)CCCC[NH3+])CC[C@@H]2Oc2ccccc2)CC1 ZINC000257320145 568810528 /nfs/dbraw/zinc/81/05/28/568810528.db2.gz VVOIYXPGFJXGPZ-FPOVZHCZSA-N 2 1 416.566 1.576 40 0 HDABMP CN(Cc1ccccc1)C(=O)[C@@H]1C[N@@H+](C)CC2(CC[NH+](Cc3cnn(C)c3)CC2)O1 ZINC000306132747 568894878 /nfs/dbraw/zinc/89/48/78/568894878.db2.gz LQYUYDIQSIOZRK-NRFANRHFSA-N 2 1 411.550 1.744 40 0 HDABMP [NH3+]CCC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1[N@H+]1CCc2ccccc2C1 ZINC000257315075 568808714 /nfs/dbraw/zinc/80/87/14/568808714.db2.gz UZULLBBDCPTTGJ-SCPDWHHUSA-N 2 1 413.493 1.598 40 0 HDABMP CC(C)NC(=O)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2CN1CCN(c2ccccn2)CC1 ZINC000020503901 291191843 /nfs/dbraw/zinc/19/18/43/291191843.db2.gz QTEJZRJYOMFSSZ-SLFFLAALSA-N 2 1 400.571 1.622 40 0 biogenic,in-vitro HDABMP COc1ccc(C[N@@H+]2CC[C@]3(CC(C(=O)N4CCC([NH+](C)C)CC4)=NO3)C2)cc1 ZINC000096225669 559102533 /nfs/dbraw/zinc/10/25/33/559102533.db2.gz IZTUURSXTJHJIK-QFIPXVFZSA-N 2 1 400.523 1.969 40 0 HDABMP COc1ccc(C[N@H+]2CC[C@]3(CC(C(=O)N4CCC([NH+](C)C)CC4)=NO3)C2)cc1 ZINC000096225669 559102535 /nfs/dbraw/zinc/10/25/35/559102535.db2.gz IZTUURSXTJHJIK-QFIPXVFZSA-N 2 1 400.523 1.969 40 0 HDABMP CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1cccc(CNc2ccc(S(N)(=O)=O)cc2)c1 ZINC000001587055 534961599 /nfs/dbraw/zinc/96/15/99/534961599.db2.gz JFDMBYLFKZHPHM-UHFFFAOYSA-N 2 1 401.496 1.132 40 0 HDABMP C[NH+](C)[C@H]1CCN(C(=O)c2ccc3nnc([C@@H]4CC[N@@H+](Cc5cccnc5)C4)n3c2)C1 ZINC000096156194 559100222 /nfs/dbraw/zinc/10/02/22/559100222.db2.gz BZCBUKFDTOWPDG-QUCCMNQESA-N 2 1 419.533 1.890 40 0 HDABMP CC[NH+](CC)CCNC(=O)c1ccc2nnc([C@H]3C[N@@H+](CC4CC4)CCN3C)n2c1 ZINC000096156618 559100530 /nfs/dbraw/zinc/10/05/30/559100530.db2.gz SUEQPUCAHBNXKK-LJQANCHMSA-N 2 1 413.570 1.499 40 0 HDABMP CN1CCC([N@H+]2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)Nc2ccccc2)N3C)CC1 ZINC000022923142 291193402 /nfs/dbraw/zinc/19/34/02/291193402.db2.gz MFUQSDAAJZOTCY-VWPQPMDRSA-N 2 1 413.566 1.373 40 0 biogenic,in-vitro HDABMP C[NH+]1CCC(N2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)Nc2ccccc2)[N@H+]3C)CC1 ZINC000022923142 291193404 /nfs/dbraw/zinc/19/34/04/291193404.db2.gz MFUQSDAAJZOTCY-VWPQPMDRSA-N 2 1 413.566 1.373 40 0 biogenic,in-vitro HDABMP CN1CCN(C[C@@]2(O)CC[N@@H+](Cc3cccc(OCC[NH+]4CCCCC4)c3)C2)CC1 ZINC000585273039 559117310 /nfs/dbraw/zinc/11/73/10/559117310.db2.gz OVAJDHPXFDXGTF-DEOSSOPVSA-N 2 1 416.610 1.736 40 0 HDABMP C[NH+]1CCN(C[C@@]2(O)CC[N@H+](Cc3cccc(OCC[NH+]4CCCCC4)c3)C2)CC1 ZINC000585273039 559117312 /nfs/dbraw/zinc/11/73/12/559117312.db2.gz OVAJDHPXFDXGTF-DEOSSOPVSA-N 3 1 416.610 1.736 40 0 HDABMP C[NH+]1CCN(C[C@@]2(O)CC[N@@H+](Cc3cccc(OCC[NH+]4CCCCC4)c3)C2)CC1 ZINC000585273039 559117314 /nfs/dbraw/zinc/11/73/14/559117314.db2.gz OVAJDHPXFDXGTF-DEOSSOPVSA-N 3 1 416.610 1.736 40 0 HDABMP COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@H]2c2ccc(CNC(=O)C[NH3+])cc2)cc1 ZINC000257270348 568795737 /nfs/dbraw/zinc/79/57/37/568795737.db2.gz MTVWUOBLWCDPDQ-FCHUYYIVSA-N 2 1 424.545 1.274 40 0 HDABMP CS(=O)(=O)N[C@@H]1CC[N@@H+](CC2CCOCC2)C[C@@]12CCN(Cc1ccccc1)C2 ZINC000306123474 568886522 /nfs/dbraw/zinc/88/65/22/568886522.db2.gz AOFQCKWFYLJCQS-FGZHOGPDSA-N 2 1 421.607 1.929 40 0 HDABMP C[NH+](C)CCNC(=O)c1nnc2n1C[C@@H]1C[N@H+](Cc3ccc(Cl)s3)C[C@H]1C2 ZINC000306129072 568891680 /nfs/dbraw/zinc/89/16/80/568891680.db2.gz HTWJHGNEIAOWFY-OLZOCXBDSA-N 2 1 408.959 1.589 40 0 HDABMP Cc1nc(C)c(C[N@H+]2CC[C@@]3(C2)COCc2cnc(N4CC[NH+](C)CC4)nc23)s1 ZINC000306130558 568892908 /nfs/dbraw/zinc/89/29/08/568892908.db2.gz JJSBHZAKLYAYBB-OAQYLSRUSA-N 2 1 414.579 1.976 40 0 HDABMP Cc1nc(C)c(C[N@@H+]2CC[C@@]3(C2)COCc2cnc(N4CC[NH+](C)CC4)nc23)s1 ZINC000306130558 568892909 /nfs/dbraw/zinc/89/29/09/568892909.db2.gz JJSBHZAKLYAYBB-OAQYLSRUSA-N 2 1 414.579 1.976 40 0 HDABMP C[C@@H]1CN(C[C@@H](O)C[N@@H+]2CCC[C@H](C)C2)C[C@H](C)N1C[C@H](O)C[NH+]1CCC[C@H](C)C1 ZINC000022868767 558518099 /nfs/dbraw/zinc/51/80/99/558518099.db2.gz VIIYPGRJPRVVNW-FMWSTDPOSA-N 2 1 424.674 1.567 40 0 HDABMP C[C@@H]1CN(C[C@@H](O)C[NH+]2CCC[C@H](C)C2)C[C@H](C)N1C[C@H](O)C[N@@H+]1CCC[C@H](C)C1 ZINC000022868767 558518101 /nfs/dbraw/zinc/51/81/01/558518101.db2.gz VIIYPGRJPRVVNW-FMWSTDPOSA-N 2 1 424.674 1.567 40 0 HDABMP C[C@@H]1CN(C[C@@H](O)C[NH+]2CCC[C@H](C)C2)C[C@H](C)N1C[C@H](O)C[N@H+]1CCC[C@H](C)C1 ZINC000022868767 558518102 /nfs/dbraw/zinc/51/81/02/558518102.db2.gz VIIYPGRJPRVVNW-FMWSTDPOSA-N 2 1 424.674 1.567 40 0 HDABMP O=C(N[C@@H]1CCC[C@@H]([NH+]2CCOCC2)[C@@H]1O)c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000257281375 568798923 /nfs/dbraw/zinc/79/89/23/568798923.db2.gz OOWXEYHXNQRYKL-YPAWHYETSA-N 2 1 417.550 1.505 40 0 HDABMP Cn1cc(C[NH+]2CCC3(CC2)C[N@@H+](C)C[C@@H](C(=O)NCc2cccs2)O3)cn1 ZINC000306143754 568905255 /nfs/dbraw/zinc/90/52/55/568905255.db2.gz YLJIQPGYDWTHLE-SFHVURJKSA-N 2 1 403.552 1.463 40 0 HDABMP C[NH+](C)CCNc1cc(N2CCc3ccc(S(N)(=O)=O)cc3C2)[nH+]c(C2CC2)n1 ZINC000329018341 568972919 /nfs/dbraw/zinc/97/29/19/568972919.db2.gz NPXBSVXXHVHCOM-UHFFFAOYSA-N 2 1 416.551 1.538 40 0 HDABMP C[NH+](C)CCNC(=O)c1nnc2n1C[C@@H]1C[N@H+](Cc3ccccc3Cl)C[C@H]1C2 ZINC000306136863 568898725 /nfs/dbraw/zinc/89/87/25/568898725.db2.gz QFGCDWODAQCALO-CVEARBPZSA-N 2 1 402.930 1.527 40 0 HDABMP C[NH+](C)CCOc1ccc(C[N@H+]2C[C@H](O)[C@@H](N3CCN(c4ccccc4)CC3)C2)cc1 ZINC000585273007 559117217 /nfs/dbraw/zinc/11/72/17/559117217.db2.gz OLBGQFJLGZOVMZ-DQEYMECFSA-N 2 1 424.589 1.994 40 0 HDABMP C[NH+](C)CCOc1ccc(CN2C[C@H](O)[C@@H]([NH+]3CCN(c4ccccc4)CC3)C2)cc1 ZINC000585273007 559117219 /nfs/dbraw/zinc/11/72/19/559117219.db2.gz OLBGQFJLGZOVMZ-DQEYMECFSA-N 2 1 424.589 1.994 40 0 HDABMP C[NH+](C)CCNC(=O)c1nnc2n1C[C@H]1C[N@H+](Cc3ccccc3Cl)C[C@H]1C2 ZINC000306136865 568898606 /nfs/dbraw/zinc/89/86/06/568898606.db2.gz QFGCDWODAQCALO-HZPDHXFCSA-N 2 1 402.930 1.527 40 0 HDABMP CN(Cc1cccnc1)C(=O)[C@@H]1CCC[C@@H]([NH2+]C2CC[NH+](C)CC2)CN(C)C(=O)C1 ZINC000096113473 291193732 /nfs/dbraw/zinc/19/37/32/291193732.db2.gz BXJPKVUZARFLBU-TZIWHRDSSA-N 2 1 415.582 1.741 40 0 biogenic,in-vitro HDABMP C[NH+]1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]Cc3ccc(-c4ccccc4)cc3)[C@@H]2O)CC1 ZINC000022922137 291193854 /nfs/dbraw/zinc/19/38/54/291193854.db2.gz JJJNUBWXHPLUDV-ZSXJVMONSA-N 2 1 409.530 1.544 40 0 biogenic,in-vitro HDABMP C[NH+](C)CCNC(=O)c1nnc2n1C[C@H]1C[N@H+](Cc3cccc(Cl)c3)C[C@@H]1C2 ZINC000306135671 568897557 /nfs/dbraw/zinc/89/75/57/568897557.db2.gz OXKIFKMEEFMWEB-JKSUJKDBSA-N 2 1 402.930 1.527 40 0 HDABMP Cn1cc(C[NH+]2CCC3(CC2)C[N@@H+](C)C[C@H](C(=O)NCc2cccs2)O3)cn1 ZINC000306143753 568905126 /nfs/dbraw/zinc/90/51/26/568905126.db2.gz YLJIQPGYDWTHLE-GOSISDBHSA-N 2 1 403.552 1.463 40 0 HDABMP Cc1noc(C)c1C[NH2+][C@@H]1CCC[C@@H](C(=O)N2CC[NH+](C)CC2)CC(=O)N(C)C1 ZINC000225406350 291199118 /nfs/dbraw/zinc/19/91/18/291199118.db2.gz WBSWSNQNPYLBCI-QZTJIDSGSA-N 2 1 405.543 1.172 40 0 biogenic,in-vitro HDABMP CC(C)N1CC[N@@H+](CC2CC2)C[C@H]1c1nnc2ccc(C(=O)NCC[NH+](C)C)cn21 ZINC000107189578 559164887 /nfs/dbraw/zinc/16/48/87/559164887.db2.gz HTENONYHOXBRFT-IBGZPJMESA-N 2 1 413.570 1.498 40 0 HDABMP CC(C)N1CC[N@@H+](CC2CC2)C[C@@H]1c1nnc2ccc(C(=O)NCC[NH+](C)C)cn21 ZINC000096156790 559100683 /nfs/dbraw/zinc/10/06/83/559100683.db2.gz HTENONYHOXBRFT-LJQANCHMSA-N 2 1 413.570 1.498 40 0 HDABMP CS(=O)(=O)N[C@H]1CC[N@@H+](CC2CCOCC2)C[C@@]12CCN(Cc1ccccc1)C2 ZINC000306123473 568886485 /nfs/dbraw/zinc/88/64/85/568886485.db2.gz AOFQCKWFYLJCQS-FCHUYYIVSA-N 2 1 421.607 1.929 40 0 HDABMP Cc1ccc(C[N@@H+]2C[C@H]3Cc4nnc(C(=O)NCC[NH+](C)C)n4C[C@@H]3C2)cc1F ZINC000306140178 568902201 /nfs/dbraw/zinc/90/22/01/568902201.db2.gz UMHDCLGCEIQOIX-SJORKVTESA-N 2 1 400.502 1.321 40 0 HDABMP COCC(=O)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1 ZINC000008635640 291195007 /nfs/dbraw/zinc/19/50/07/291195007.db2.gz PXYDWAKECVDFSM-BBTUJRGHSA-N 2 1 404.530 1.421 40 0 biogenic,in-vitro HDABMP C[NH+](C)CCNC(=O)c1ccc2ccc(N3CC[NH+](Cc4cccnc4)CC3)n2c1 ZINC000096155934 559100080 /nfs/dbraw/zinc/10/00/80/559100080.db2.gz HSHVPCWXBSAFAQ-UHFFFAOYSA-N 2 1 406.534 1.948 40 0 HDABMP CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3CN2CC[NH+](C)CC2)cc1 ZINC000020503856 291191498 /nfs/dbraw/zinc/19/14/98/291191498.db2.gz RKFYQPMJSSOSBY-JAXLGGSGSA-N 2 1 413.566 1.969 40 0 biogenic,in-vitro HDABMP C[NH+](C)CCNC(=O)c1nnc2n1C[C@H]1C[N@H+](Cc3ccc(Cl)s3)C[C@@H]1C2 ZINC000306129073 568891649 /nfs/dbraw/zinc/89/16/49/568891649.db2.gz HTWJHGNEIAOWFY-QWHCGFSZSA-N 2 1 408.959 1.589 40 0 HDABMP C[NH+]1CCN(C[C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3CNC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000022926955 291193687 /nfs/dbraw/zinc/19/36/87/291193687.db2.gz AMIJHIYMJBXZCX-YTQUADARSA-N 2 1 400.523 1.103 40 0 biogenic,in-vitro HDABMP COc1cc(C[N@H+]2CC[C@](O)(CN3CCOCC3)C2)ccc1OCCC[NH+](C)C ZINC000585274231 559118628 /nfs/dbraw/zinc/11/86/28/559118628.db2.gz URNFHDUJFXHVHM-QFIPXVFZSA-N 2 1 407.555 1.295 40 0 HDABMP Cc1nc(C)c(C[N@H+]2CC[C@]3(C2)COCc2cnc(N4CC[NH+](C)CC4)nc23)s1 ZINC000306130557 568892930 /nfs/dbraw/zinc/89/29/30/568892930.db2.gz JJSBHZAKLYAYBB-NRFANRHFSA-N 2 1 414.579 1.976 40 0 HDABMP Cc1nc(C)c(C[N@@H+]2CC[C@]3(C2)COCc2cnc(N4CC[NH+](C)CC4)nc23)s1 ZINC000306130557 568892933 /nfs/dbraw/zinc/89/29/33/568892933.db2.gz JJSBHZAKLYAYBB-NRFANRHFSA-N 2 1 414.579 1.976 40 0 HDABMP Cc1ccc(C[N@H+]2C[C@@H]3Cn4c(nnc4C(=O)NCC[NH+](C)C)C[C@@H]3C2)cc1F ZINC000306140176 568902015 /nfs/dbraw/zinc/90/20/15/568902015.db2.gz UMHDCLGCEIQOIX-IAGOWNOFSA-N 2 1 400.502 1.321 40 0 HDABMP Cc1ccc(CNC(=O)[C@@H]2C[N@H+](C)CC3(CC[NH+](Cc4cnn(C)c4)CC3)O2)cc1 ZINC000306141948 568903496 /nfs/dbraw/zinc/90/34/96/568903496.db2.gz WLEOPOJBUBNMPB-NRFANRHFSA-N 2 1 411.550 1.710 40 0 HDABMP CC(C)c1nc(NCC[NH+](C)C)cc(N2CCc3ccc(S(N)(=O)=O)cc3C2)[nH+]1 ZINC000328979953 568970971 /nfs/dbraw/zinc/97/09/71/568970971.db2.gz GIXXRFYKALWSSB-UHFFFAOYSA-N 2 1 418.567 1.784 40 0 HDABMP C[NH+]1CCN(c2nccc(C[NH2+][C@@H]3CCC(=O)N[C@H]3c3cc(F)cc(F)c3)n2)CC1 ZINC000019590158 132468176 /nfs/dbraw/zinc/46/81/76/132468176.db2.gz GHCGTDAKRLQIBO-QUCCMNQESA-N 2 1 416.476 1.616 40 0 HDABMP CN1CCN([C@H]2C[N@@H+](Cc3cccc(OCC[NH+]4CCCCC4)c3)C[C@@H]2O)CC1 ZINC000585270795 559116537 /nfs/dbraw/zinc/11/65/37/559116537.db2.gz BERJXDXXSOUWAR-GOTSBHOMSA-N 2 1 402.583 1.344 40 0 HDABMP COc1ccc(CCNC(=O)[C@H]2C[N@@H+](C)C[C@H]2c2cccc(CNC(=O)C[NH3+])c2)cc1 ZINC000257291511 568802054 /nfs/dbraw/zinc/80/20/54/568802054.db2.gz QHHHZFCOZDXAGB-VXKWHMMOSA-N 2 1 424.545 1.274 40 0 HDABMP COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@@H]2c2cccc(CNC(=O)C[NH3+])c2)cc1 ZINC000257291510 568802071 /nfs/dbraw/zinc/80/20/71/568802071.db2.gz QHHHZFCOZDXAGB-FGZHOGPDSA-N 2 1 424.545 1.274 40 0 HDABMP C[NH+](C)[C@@H]1CCN(C(=O)c2ccc3nnc([C@@H]4CC[N@@H+](Cc5cccnc5)C4)n3c2)C1 ZINC000096156193 559100229 /nfs/dbraw/zinc/10/02/29/559100229.db2.gz BZCBUKFDTOWPDG-UYAOXDASSA-N 2 1 419.533 1.890 40 0 HDABMP COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@@H]2c2ccc(CNC(=O)C[NH3+])cc2)cc1 ZINC000257270349 568795750 /nfs/dbraw/zinc/79/57/50/568795750.db2.gz MTVWUOBLWCDPDQ-FGZHOGPDSA-N 2 1 424.545 1.274 40 0 HDABMP CN(C(=O)c1ccc(OCC[NH+]2CCCC2)cc1)[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257285080 568799974 /nfs/dbraw/zinc/79/99/74/568799974.db2.gz PFOJHKYQEBPXDF-YPAWHYETSA-N 2 1 417.550 1.457 40 0 HDABMP CC[NH+](CC)CCNC(=O)c1ccc2nnc([C@@H]3C[N@H+](C)CCN3C(C)C)n2c1 ZINC000096268072 559108447 /nfs/dbraw/zinc/10/84/47/559108447.db2.gz QTJOKKOFOHMXCI-SFHVURJKSA-N 2 1 401.559 1.498 40 0 HDABMP CC[NH+](CC)CCNC(=O)c1ccc2nnc([C@@H]3C[N@@H+](C)CCN3C(C)C)n2c1 ZINC000096268072 559108448 /nfs/dbraw/zinc/10/84/48/559108448.db2.gz QTJOKKOFOHMXCI-SFHVURJKSA-N 2 1 401.559 1.498 40 0 HDABMP O=C(N[C@@H]1CCC[C@@H]([NH+]2CCOCC2)[C@@H]1O)c1cccc(OCC[NH+]2CCCC2)c1 ZINC000257271421 568795997 /nfs/dbraw/zinc/79/59/97/568795997.db2.gz MYFQCHZSCFHHSD-YPAWHYETSA-N 2 1 417.550 1.505 40 0 HDABMP C[NH+]1CCC([NH2+]C[C@@]2(COc3ccc(C(F)(F)F)cn3)C[C@@H](O)[C@@H](O)C2)CC1 ZINC000107430395 291193676 /nfs/dbraw/zinc/19/36/76/291193676.db2.gz RESACUNWVQKWLR-ALXJQNPVSA-N 2 1 403.445 1.665 40 0 biogenic,in-vitro HDABMP C[N@@H+](CCc1ccccc1)C[C@@H]1OC[C@H]([NH2+]Cc2ccc(S(C)(=O)=O)cc2)[C@H]1O ZINC000514288767 560034327 /nfs/dbraw/zinc/03/43/27/560034327.db2.gz CSVZGCDPHWJTLY-FDFHNCONSA-N 2 1 418.559 1.483 40 0 biogenic,in-vitro HDABMP CC[NH+](CC)CCNC(=O)c1ccc2nnc([C@@H]3C[N@@H+](CC4CC4)CCN3C)n2c1 ZINC000096156617 559100516 /nfs/dbraw/zinc/10/05/16/559100516.db2.gz SUEQPUCAHBNXKK-IBGZPJMESA-N 2 1 413.570 1.499 40 0 HDABMP C[NH+](C)CC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1[N@@H+](C)Cc1ccccc1 ZINC000585262261 559110768 /nfs/dbraw/zinc/11/07/68/559110768.db2.gz CIPYIMWLXKPYOL-SCPDWHHUSA-N 2 1 415.509 1.885 40 0 HDABMP COc1ccc(CCNC(=O)[C@H]2C[N@@H+](C)C[C@@H]2c2cccc(CNC(=O)C[NH3+])c2)cc1 ZINC000257291512 568802102 /nfs/dbraw/zinc/80/21/02/568802102.db2.gz QHHHZFCOZDXAGB-YADHBBJMSA-N 2 1 424.545 1.274 40 0 HDABMP Cc1ccc(CNC(=O)[C@H]2C[N@H+](C)CC3(CC[NH+](Cc4cnn(C)c4)CC3)O2)cc1 ZINC000306141949 568903468 /nfs/dbraw/zinc/90/34/68/568903468.db2.gz WLEOPOJBUBNMPB-OAQYLSRUSA-N 2 1 411.550 1.710 40 0 HDABMP C[NH+](C)CCNC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@]12COc1ccccc1C(=O)N2 ZINC000072334426 558935574 /nfs/dbraw/zinc/93/55/74/558935574.db2.gz HKMRFQNJMATGRM-RDPSFJRHSA-N 2 1 422.529 1.357 40 0 HDABMP COc1ccc(CCNC(=O)[C@H]2C[N@@H+](C)C[C@H]2c2ccc(CNC(=O)C[NH3+])cc2)cc1 ZINC000257270350 568795784 /nfs/dbraw/zinc/79/57/84/568795784.db2.gz MTVWUOBLWCDPDQ-VXKWHMMOSA-N 2 1 424.545 1.274 40 0 HDABMP C[NH+](C)CCNC(=O)c1nnc2n1C[C@@H]1C[N@H+](Cc3ccc(Cl)s3)C[C@@H]1C2 ZINC000306129074 568891687 /nfs/dbraw/zinc/89/16/87/568891687.db2.gz HTWJHGNEIAOWFY-STQMWFEESA-N 2 1 408.959 1.589 40 0 HDABMP CN1CCN(C[C@]2(O)CC[N@@H+](Cc3cccc(OCC[NH+]4CCCCC4)c3)C2)CC1 ZINC000585273043 559117199 /nfs/dbraw/zinc/11/71/99/559117199.db2.gz OVAJDHPXFDXGTF-XMMPIXPASA-N 2 1 416.610 1.736 40 0 HDABMP C[NH+]1CCN(C[C@]2(O)CC[N@H+](Cc3cccc(OCC[NH+]4CCCCC4)c3)C2)CC1 ZINC000585273043 559117200 /nfs/dbraw/zinc/11/72/00/559117200.db2.gz OVAJDHPXFDXGTF-XMMPIXPASA-N 3 1 416.610 1.736 40 0 HDABMP C[NH+]1CCN(C[C@]2(O)CC[N@@H+](Cc3cccc(OCC[NH+]4CCCCC4)c3)C2)CC1 ZINC000585273043 559117201 /nfs/dbraw/zinc/11/72/01/559117201.db2.gz OVAJDHPXFDXGTF-XMMPIXPASA-N 3 1 416.610 1.736 40 0 HDABMP C[NH+](C)CCNC(=O)[C@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1c1ccnc(N2CCCC2)n1 ZINC000257291824 568802042 /nfs/dbraw/zinc/80/20/42/568802042.db2.gz QITULFSSAFUPGB-SFTDATJTSA-N 2 1 422.577 1.970 40 0 HDABMP C[NH+](C)CCNC(=O)c1nnc2n1C[C@@H]1C[N@H+](Cc3ccccc3Cl)C[C@@H]1C2 ZINC000306136864 568898599 /nfs/dbraw/zinc/89/85/99/568898599.db2.gz QFGCDWODAQCALO-HOTGVXAUSA-N 2 1 402.930 1.527 40 0 HDABMP CNc1nc([C@H]2CCC[NH2+]2)nc2c1CN(C(=O)C[N@H+](C)Cc1ccc(OC)cc1)CC2 ZINC000072372383 558959730 /nfs/dbraw/zinc/95/97/30/558959730.db2.gz GYMGLOYKWDNJMU-HXUWFJFHSA-N 2 1 424.549 1.968 40 0 HDABMP CNc1nc([C@H]2CCC[NH2+]2)nc2c1CN(C(=O)C[N@@H+](C)Cc1ccc(OC)cc1)CC2 ZINC000072372383 558959731 /nfs/dbraw/zinc/95/97/31/558959731.db2.gz GYMGLOYKWDNJMU-HXUWFJFHSA-N 2 1 424.549 1.968 40 0 HDABMP COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@H]2c2cccc(CNC(=O)C[NH3+])c2)cc1 ZINC000257291509 568802080 /nfs/dbraw/zinc/80/20/80/568802080.db2.gz QHHHZFCOZDXAGB-FCHUYYIVSA-N 2 1 424.545 1.274 40 0 HDABMP C[NH+](C)CCNC(=O)c1nnc2n1C[C@H]1C[N@H+](Cc3cccc(Cl)c3)C[C@H]1C2 ZINC000306135670 568897450 /nfs/dbraw/zinc/89/74/50/568897450.db2.gz OXKIFKMEEFMWEB-HZPDHXFCSA-N 2 1 402.930 1.527 40 0 HDABMP CN(Cc1cn(C[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3C(=O)NC2CC2)nn1)Cc1ccccc1 ZINC000008299306 291193419 /nfs/dbraw/zinc/19/34/19/291193419.db2.gz UHSFBSCCYXLALK-BWAGFHJFSA-N 2 1 408.550 1.899 40 0 biogenic,in-vitro HDABMP COc1ccc(C[N@H+]2C[C@H]3C[C@H](Cn4c3ccc(NC(=O)C[NH+](C)C)c4=O)C2)cc1 ZINC000004259181 291196504 /nfs/dbraw/zinc/19/65/04/291196504.db2.gz LSYXVHXFZFGYJN-ZWKOTPCHSA-N 2 1 410.518 1.976 40 0 biogenic,in-vitro HDABMP COc1ccc(C[N@@H+]2C[C@H]3C[C@H](Cn4c3ccc(NC(=O)C[NH+](C)C)c4=O)C2)cc1 ZINC000004259181 291196505 /nfs/dbraw/zinc/19/65/05/291196505.db2.gz LSYXVHXFZFGYJN-ZWKOTPCHSA-N 2 1 410.518 1.976 40 0 biogenic,in-vitro HDABMP C[C@@H]1CN(C[C@@H](O)C[N@@H+]2CCC[C@H](C)C2)CCN1C[C@H](O)C[NH+]1CCC[C@H](C)C1 ZINC000022580055 558500060 /nfs/dbraw/zinc/50/00/60/558500060.db2.gz BJPTXBJPXSMOAI-USWKJHDZSA-N 2 1 410.647 1.178 40 0 HDABMP C[C@@H]1CN(C[C@@H](O)C[NH+]2CCC[C@H](C)C2)CCN1C[C@H](O)C[N@@H+]1CCC[C@H](C)C1 ZINC000022580055 558500062 /nfs/dbraw/zinc/50/00/62/558500062.db2.gz BJPTXBJPXSMOAI-USWKJHDZSA-N 2 1 410.647 1.178 40 0 HDABMP C[C@@H]1CN(C[C@@H](O)C[NH+]2CCC[C@H](C)C2)CCN1C[C@H](O)C[N@H+]1CCC[C@H](C)C1 ZINC000022580055 558500065 /nfs/dbraw/zinc/50/00/65/558500065.db2.gz BJPTXBJPXSMOAI-USWKJHDZSA-N 2 1 410.647 1.178 40 0 HDABMP COc1ccc(C[N@@H+]2CC[C@@]3(CC(C(=O)N4CCC([NH+](C)C)CC4)=NO3)C2)cc1 ZINC000096225668 559102450 /nfs/dbraw/zinc/10/24/50/559102450.db2.gz IZTUURSXTJHJIK-JOCHJYFZSA-N 2 1 400.523 1.969 40 0 HDABMP COc1ccc(C[N@H+]2CC[C@@]3(CC(C(=O)N4CCC([NH+](C)C)CC4)=NO3)C2)cc1 ZINC000096225668 559102451 /nfs/dbraw/zinc/10/24/51/559102451.db2.gz IZTUURSXTJHJIK-JOCHJYFZSA-N 2 1 400.523 1.969 40 0 HDABMP C[NH+](C)CCNC(=O)c1nnc2n1C[C@@H]1C[N@H+](Cc3cccc(Cl)c3)C[C@@H]1C2 ZINC000306135669 568897485 /nfs/dbraw/zinc/89/74/85/568897485.db2.gz OXKIFKMEEFMWEB-HOTGVXAUSA-N 2 1 402.930 1.527 40 0 HDABMP