smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2C(=O)/C(=C/c3cc(OC)c(O)c(OC)c3)C(=O)NC2=S)cc1 ZINC000001197707 536656651 /nfs/dbraw/zinc/65/66/51/536656651.db2.gz SGTXRQJGTSTWOA-RIYZIHGNSA-N 0 1 414.439 2.249 50 10 HECAMN COc1ccc(N2C(=O)/C(=C\c3cc(OC)c(O)c(OC)c3)C(=O)NC2=S)cc1 ZINC000005044079 536656684 /nfs/dbraw/zinc/65/66/84/536656684.db2.gz SGTXRQJGTSTWOA-ZSOIEALJSA-N 0 1 414.439 2.249 50 10 HECAMN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccccc2F)N2CCN(C)CC2)cc1 ZINC000022589490 568771181 /nfs/dbraw/zinc/77/11/81/568771181.db2.gz KGNMKWBFZKWHFH-HXUWFJFHSA-N 0 1 420.554 2.159 50 10 HECAMN COc1ccc2nc([C@H](C)NC(=O)c3cc(NS(C)(=O)=O)ccc3O)[nH]c2c1 ZINC000170598447 569242559 /nfs/dbraw/zinc/24/25/59/569242559.db2.gz NVUKRLRQDVDJGU-JTQLQIEISA-N 0 1 404.448 2.140 50 10 HECAMN O=C(CCN1C(=O)C(=Cc2ccc(F)cc2)SC1=S)NCCc1cnc[nH]1 ZINC000005208986 560538746 /nfs/dbraw/zinc/53/87/46/560538746.db2.gz JTPCAHYGVWLYDN-DHDCSXOGSA-N 0 1 404.492 2.499 50 10 HECAMN CN(C)c1ccc([C@H](CNC(=O)C(=O)NCc2ccc(F)cc2)N2CCCC2)cc1 ZINC000005340709 560567702 /nfs/dbraw/zinc/56/77/02/560567702.db2.gz ZMPOBEQHWGLRJW-NRFANRHFSA-N 0 1 412.509 2.461 50 10 HECAMN COc1ccc(C(=O)Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2Cl)cc1 ZINC000001175667 568821318 /nfs/dbraw/zinc/82/13/18/568821318.db2.gz YIJUKYJSZMJVPY-UHFFFAOYSA-N 0 1 400.774 2.317 50 10 HECAMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OC(=O)c1ccc(OC)cc1 ZINC000002960896 568830422 /nfs/dbraw/zinc/83/04/22/568830422.db2.gz YZTLDGWLLMLIQC-UHFFFAOYSA-N 0 1 410.382 2.063 50 10 HECAMN CC(=O)Nc1ccc(NC=C2C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1 ZINC000008995442 571208402 /nfs/dbraw/zinc/20/84/02/571208402.db2.gz CRTSQBBSMOPCIM-LDADJPATSA-N 0 1 410.405 2.401 50 10 HECAMN O=C1NC(=O)N(CCc2ccccc2)C(=O)C1=CNCc1nc(-c2ccccc2)no1 ZINC000020623543 558394431 /nfs/dbraw/zinc/39/44/31/558394431.db2.gz RIBZUAIBOHEVBI-GHRIWEEISA-N 0 1 417.425 2.031 50 10 HECAMN COc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1 ZINC000005340773 560567746 /nfs/dbraw/zinc/56/77/46/560567746.db2.gz FSKRCBGNCHNPCP-QFIPXVFZSA-N 0 1 424.545 2.331 50 10 HECAMN CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCc2ccc(F)cc2)N2CCCC2)cc1 ZINC000005340705 560567782 /nfs/dbraw/zinc/56/77/82/560567782.db2.gz ZMPOBEQHWGLRJW-OAQYLSRUSA-N 0 1 412.509 2.461 50 10 HECAMN COc1ccc(N2CCN(CCCn3c(=O)c4cccnc4[nH]c3=S)CC2)cc1 ZINC000020618235 568638230 /nfs/dbraw/zinc/63/82/30/568638230.db2.gz MTLRKPKUSXGNGX-UHFFFAOYSA-N 0 1 411.531 2.301 50 10 HECAMN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(F)cc2)N2CCN(C)CC2)cc1 ZINC000021042752 568659902 /nfs/dbraw/zinc/65/99/02/568659902.db2.gz JFSITQYAUFINEL-OAQYLSRUSA-N 0 1 420.554 2.159 50 10 HECAMN CNC(=O)c1ccc(N2CC[C@H]([NH2+]Cc3cc(Br)ccc3[O-])C2)nc1 ZINC000065256981 569208591 /nfs/dbraw/zinc/20/85/91/569208591.db2.gz WYMGHFCDDPLGLG-HNNXBMFYSA-N 0 1 405.296 2.278 50 10 HECAMN CCOC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1OC ZINC000013108549 558514632 /nfs/dbraw/zinc/51/46/32/558514632.db2.gz QKUYTDUGADCVIP-YBEGLDIGSA-N 0 1 414.389 2.238 50 10 HECAMN CCN(Cc1ccc(N(C)C)cc1)[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000007362880 569235432 /nfs/dbraw/zinc/23/54/32/569235432.db2.gz IDRSHIHDEVLKLF-HNNXBMFYSA-N 0 1 404.536 2.249 50 10 HECAMN CCOC(=O)c1ccc(N2NC(=O)/C(=C\c3ccc(N4CCOCC4)cc3)C2=O)cc1 ZINC000001192007 132241192 /nfs/dbraw/zinc/24/11/92/132241192.db2.gz ASHOXUKPNKBZID-HMMYKYKNSA-N 0 1 421.453 2.161 50 10 HECAMN COc1cccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCN(C)CC2)c1 ZINC000022733724 557807581 /nfs/dbraw/zinc/80/75/81/557807581.db2.gz WVMCIJYFOLLZLY-HSZRJFAPSA-N 0 1 408.546 2.406 50 10 HECAMN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)N2CCCC2)cc1 ZINC000004330687 558262566 /nfs/dbraw/zinc/26/25/66/558262566.db2.gz UBQGQUMIVMMIKP-IBGZPJMESA-N 0 1 424.501 2.373 50 10 HECAMN COc1ccc(N2CCN(C[C@H](O)COCc3ccc4c(c3)OCO4)CC2)cc1 ZINC000020109787 558334995 /nfs/dbraw/zinc/33/49/95/558334995.db2.gz BSEHHVRCVOMOPP-IBGZPJMESA-N 0 1 400.475 2.124 50 10 HECAMN COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCCC1 ZINC000005340949 560567752 /nfs/dbraw/zinc/56/77/52/560567752.db2.gz VTHZCJQIRAHUBA-NRFANRHFSA-N 0 1 424.545 2.331 50 10 HECAMN CN(C)c1ccc([C@H](CNC(=O)C(=O)NCc2cccs2)N2CCCC2)cc1 ZINC000005340792 560567811 /nfs/dbraw/zinc/56/78/11/560567811.db2.gz RFWGGEAYWJJBRW-IBGZPJMESA-N 0 1 400.548 2.384 50 10 HECAMN CN(C)c1ccc([C@H](CNC(=O)C(=O)NCCc2ccccc2)N2CCCC2)cc1 ZINC000005340915 560567815 /nfs/dbraw/zinc/56/78/15/560567815.db2.gz NHMIGTXTZORDAJ-QFIPXVFZSA-N 0 1 408.546 2.365 50 10 HECAMN CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc(F)cc2)N2CCN(C)CC2)cc1 ZINC000021042758 568659940 /nfs/dbraw/zinc/65/99/40/568659940.db2.gz JFSITQYAUFINEL-NRFANRHFSA-N 0 1 420.554 2.159 50 10 HECAMN O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\NN1CCCC[C@@H]1c1cccnc1 ZINC000012661652 569402723 /nfs/dbraw/zinc/40/27/23/569402723.db2.gz YVIMYHFZDADHDL-GDLUXTLDSA-N 0 1 405.458 2.276 50 10 biogenic HECAMN CN1CCc2cc([C@H](CNC(=O)C(=O)NCc3cccs3)N3CCCC3)ccc21 ZINC000008964092 571190693 /nfs/dbraw/zinc/19/06/93/571190693.db2.gz HNIPLZOFCRQNKO-FQEVSTJZSA-N 0 1 412.559 2.310 50 10 HECAMN CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(N4CCOCC4)cc3)C2=O)cc1 ZINC000004982649 132297605 /nfs/dbraw/zinc/29/76/05/132297605.db2.gz ASHOXUKPNKBZID-HKWRFOASSA-N 0 1 421.453 2.161 50 10 HECAMN CCOc1cc(/C=C2/C(=O)NN(c3ccc(C(=O)OC)cc3)C2=O)ccc1OC(C)=O ZINC000000666825 557045933 /nfs/dbraw/zinc/04/59/33/557045933.db2.gz KOOQIPBFHFABIZ-BOPFTXTBSA-N 0 1 424.409 2.259 50 10 HECAMN C[C@@H](C(=O)NCCc1cnc[nH]1)N1C(=O)C(=Cc2cccc(F)c2)SC1=S ZINC000013569491 558541795 /nfs/dbraw/zinc/54/17/95/558541795.db2.gz YYAKONUNISDLTD-UXYFDLPDSA-N 0 1 404.492 2.497 50 10 HECAMN CCOC(=O)c1ccc(OCC(=O)c2ccc(O)c(CN3CCOCC3)c2O)cc1 ZINC000023135367 559018604 /nfs/dbraw/zinc/01/86/04/559018604.db2.gz LHONXSAVJJUOMG-UHFFFAOYSA-N 0 1 415.442 2.368 50 10 HECAMN CCOc1cc(/C=C2\C(=O)NN(c3ccc(C(=O)OC)cc3)C2=O)ccc1OC(C)=O ZINC000033333431 559063306 /nfs/dbraw/zinc/06/33/06/559063306.db2.gz KOOQIPBFHFABIZ-GZTJUZNOSA-N 0 1 424.409 2.259 50 10 HECAMN CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCc2cccs2)N2CCCC2)cc1 ZINC000005340780 560567768 /nfs/dbraw/zinc/56/77/68/560567768.db2.gz RFWGGEAYWJJBRW-LJQANCHMSA-N 0 1 400.548 2.384 50 10 HECAMN CCC[C@@H](C)NC(=O)[C@@H]1CCCN(Cc2cc(=O)n3ncc(C(=O)OCC)c3[nH]2)C1 ZINC000051050671 560736991 /nfs/dbraw/zinc/73/69/91/560736991.db2.gz CSEALJNRSUVJJK-HUUCEWRRSA-N 0 1 417.510 2.128 50 10 HECAMN Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)C2=O)cc1 ZINC000006798467 568459721 /nfs/dbraw/zinc/45/97/21/568459721.db2.gz CHINWIJUEXBIAC-PDGQHHTCSA-N 0 1 423.450 2.364 50 10 HECAMN Cc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)c1 ZINC000022594354 568771237 /nfs/dbraw/zinc/77/12/37/568771237.db2.gz KMSOIIBAVPBZFW-QFIPXVFZSA-N 0 1 423.561 2.104 50 10 HECAMN COc1ccc(N2CCN(C[C@H](O)COc3cc(=O)oc4ccccc34)CC2)cc1 ZINC000299838250 568783764 /nfs/dbraw/zinc/78/37/64/568783764.db2.gz TZWAZCTXSKEXFZ-SFHVURJKSA-N 0 1 410.470 2.364 50 10 HECAMN COc1ccc(OCCn2cc(C=C3C(=O)NC(=O)NC3=O)c3ccccc32)cc1 ZINC000006389068 569046379 /nfs/dbraw/zinc/04/63/79/569046379.db2.gz MRSZBMWTOVYILO-UHFFFAOYSA-N 0 1 405.410 2.478 50 10 HECAMN O=C1[N-]C(=S)N(CCC2=CCCCC2)C(=O)C1=CNCCC[NH+]1CCCCC1 ZINC000001870108 569056724 /nfs/dbraw/zinc/05/67/24/569056724.db2.gz BQWLJCOCRMXJLQ-FBMGVBCBSA-N 0 1 404.580 2.470 50 10 HECAMN COc1ccc2nc([C@@H](C)NC(=O)c3cc(NS(C)(=O)=O)ccc3O)[nH]c2c1 ZINC000170598448 569242580 /nfs/dbraw/zinc/24/25/80/569242580.db2.gz NVUKRLRQDVDJGU-SNVBAGLBSA-N 0 1 404.448 2.140 50 10 HECAMN COc1ccc(N2CCN([C@H]3CCCN(C(=O)CCN4CCCCO4)C3)CC2)cc1 ZINC000055088825 569387314 /nfs/dbraw/zinc/38/73/14/569387314.db2.gz JUAJUELZFWYFCD-NRFANRHFSA-N 0 1 416.566 2.226 50 10 HECAMN CCOc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1Br ZINC000008749159 557805405 /nfs/dbraw/zinc/80/54/05/557805405.db2.gz IYCMEJNBSKJKLH-UHFFFAOYSA-N 0 1 418.041 2.360 50 10 HECAMN COc1ccccc1N1C(=O)C(=CNc2ccc(NC(C)=O)cc2)C(=O)NC1=S ZINC000013809756 558595232 /nfs/dbraw/zinc/59/52/32/558595232.db2.gz LRBHBXAMFWMUGA-RVDMUPIBSA-N 0 1 410.455 2.397 50 10 HECAMN COc1ccc(CNC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1 ZINC000005340766 560567728 /nfs/dbraw/zinc/56/77/28/560567728.db2.gz FSKRCBGNCHNPCP-JOCHJYFZSA-N 0 1 424.545 2.331 50 10 HECAMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000409270155 560571499 /nfs/dbraw/zinc/57/14/99/560571499.db2.gz CPJCDMGKQKDQTR-UHFFFAOYSA-N 0 1 423.425 2.079 50 10 HECAMN O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\NN1CCCC[C@@H]1c1ccccn1 ZINC000020840957 568644493 /nfs/dbraw/zinc/64/44/93/568644493.db2.gz PJIFQFJWJAMFNT-RBAUTDOXSA-N 0 1 405.458 2.276 50 10 HECAMN C[C@@H]1CN(S(=O)(=O)N2CCN(Cc3c(O)ccc4ccccc43)CC2)C[C@@H](C)O1 ZINC000037175921 569239515 /nfs/dbraw/zinc/23/95/15/569239515.db2.gz UMZAVEKJYLYGQI-IAGOWNOFSA-N 0 1 419.547 2.017 50 10 HECAMN Cc1cc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCCC2)no1 ZINC000013007888 569406836 /nfs/dbraw/zinc/40/68/36/569406836.db2.gz DWNNJGICPUNAHI-IBGZPJMESA-N 0 1 411.506 2.257 50 10 HECAMN C[C@@H](C(=O)NCCc1cnc[nH]1)N1C(=O)C(=Cc2cccc(F)c2)SC1=S ZINC000009187746 571235233 /nfs/dbraw/zinc/23/52/33/571235233.db2.gz YYAKONUNISDLTD-LWHXSLQUSA-N 0 1 404.492 2.497 50 10 HECAMN COc1cc2c(cc1/C=C1\C(=O)NC(=S)N(c3cccc(F)c3)C1=O)OCO2 ZINC000004723837 536889211 /nfs/dbraw/zinc/88/92/11/536889211.db2.gz KEQVZQBFPWAHPN-WLRTZDKTSA-N 0 1 400.387 2.394 50 10 HECAMN O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)NCc2ccccn2)cc1 ZINC000006208103 557694249 /nfs/dbraw/zinc/69/42/49/557694249.db2.gz SKTPMWPMFWLBRZ-UHFFFAOYSA-N 0 1 400.489 2.159 50 10 HECAMN COc1ccccc1C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCN(C)CC1 ZINC000022733707 557807596 /nfs/dbraw/zinc/80/75/96/557807596.db2.gz PCSMAOLOCOQROZ-JOCHJYFZSA-N 0 1 408.546 2.406 50 10 HECAMN O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\NN1CCCC[C@H]1c1cccnc1 ZINC000002339088 569376138 /nfs/dbraw/zinc/37/61/38/569376138.db2.gz XETITEXRUFBVRH-LJLZWOEMSA-N 0 1 423.448 2.415 50 10 HECAMN COc1ccc(N2CCN(C[C@H](O)COCCOc3cccc(OC)c3)CC2)cc1 ZINC000023224706 559062646 /nfs/dbraw/zinc/06/26/46/559062646.db2.gz YIGSQKAADPCYMC-FQEVSTJZSA-N 0 1 416.518 2.282 50 10 HECAMN Cc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc1 ZINC000021042734 568659905 /nfs/dbraw/zinc/65/99/05/568659905.db2.gz ZNGGNZGLSSUWAQ-JOCHJYFZSA-N 0 1 416.591 2.328 50 10 HECAMN COc1ccc(CN2C(=O)NC(=O)C(=CNCCc3c[nH]c4ccccc34)C2=O)cc1 ZINC000210977466 568749213 /nfs/dbraw/zinc/74/92/13/568749213.db2.gz WNWLSEGMUDHMMU-UYRXBGFRSA-N 0 1 418.453 2.471 50 10 HECAMN CN1CCc2cc([C@H](CNC(=O)C(=O)NCc3ccccc3)N3CCCC3)ccc21 ZINC000008964028 571190906 /nfs/dbraw/zinc/19/09/06/571190906.db2.gz NPWVBUOHQYESHF-QFIPXVFZSA-N 0 1 406.530 2.248 50 10 HECAMN COc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc(OC)c1O ZINC000004550593 132278342 /nfs/dbraw/zinc/27/83/42/132278342.db2.gz NUJLSHSNXFJDRD-QPEQYQDCSA-N 0 1 402.403 2.380 50 10 HECAMN O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=CNc1ccc(N2CCOCC2)cc1 ZINC000005593893 132307070 /nfs/dbraw/zinc/30/70/70/132307070.db2.gz DQGODBVERAMLPZ-XMHGGMMESA-N 0 1 406.442 2.098 50 10 HECAMN COc1ccc(N2CCN(CCCNc3nn4c(nc(C)cc4=O)s3)CC2)cc1 ZINC000032905153 524423835 /nfs/dbraw/zinc/42/38/35/524423835.db2.gz XUFMSXGPFRLYPB-UHFFFAOYSA-N 0 1 414.535 2.092 50 10 HECAMN CC(C)CNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCCC1 ZINC000009138444 535147101 /nfs/dbraw/zinc/14/71/01/535147101.db2.gz DFNOWKHLUIPFFS-OAQYLSRUSA-N 0 1 400.567 2.484 50 10 HECAMN Cc1ccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCN(C)CC2)cc1 ZINC000022733819 557807654 /nfs/dbraw/zinc/80/76/54/557807654.db2.gz VFUMAKRJHUZEAK-DEOSSOPVSA-N 0 1 422.573 2.471 50 10 HECAMN COc1ccc(N2C(=O)C(=CNc3ccc(NC(C)=O)cc3)C(=O)NC2=S)cc1 ZINC000013800224 558594534 /nfs/dbraw/zinc/59/45/34/558594534.db2.gz IYZPKBQRMXZDPH-GZTJUZNOSA-N 0 1 410.455 2.397 50 10 HECAMN COc1ccc(N2CCN(CCC(=O)Nc3ccc(Cn4cncn4)cc3)CC2)cc1 ZINC000072406017 558985210 /nfs/dbraw/zinc/98/52/10/558985210.db2.gz KWBXUDSUOJPEGT-UHFFFAOYSA-N 0 1 420.517 2.486 50 10 HECAMN Cc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 ZINC000022594402 568771155 /nfs/dbraw/zinc/77/11/55/568771155.db2.gz ONUKICRNEDBYGD-JOCHJYFZSA-N 0 1 423.561 2.104 50 10 HECAMN CN1CCc2cc([C@H](CNC(=O)C(=O)NCCc3ccccc3)N3CCCC3)ccc21 ZINC000008964144 571190787 /nfs/dbraw/zinc/19/07/87/571190787.db2.gz GXUZSSXCGNFSGO-QHCPKHFHSA-N 0 1 420.557 2.291 50 10 HECAMN O=C(Cn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21)Nc1ccc(F)cc1 ZINC000001186612 557234409 /nfs/dbraw/zinc/23/44/09/557234409.db2.gz WHYYHJHLAOETRC-UHFFFAOYSA-N 0 1 406.373 2.169 50 10 HECAMN O=C(Oc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)c1ccc(Br)cc1 ZINC000001234217 557250315 /nfs/dbraw/zinc/25/03/15/557250315.db2.gz VCTSBFXFLOXABP-UHFFFAOYSA-N 0 1 415.199 2.418 50 10 HECAMN O=C1NC(=S)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCCCn1ccnc1 ZINC000019997124 558317553 /nfs/dbraw/zinc/31/75/53/558317553.db2.gz GRSMEXVIWQNJOZ-GXDHUFHOSA-N 0 1 423.420 2.213 50 10 HECAMN CCC(=O)N1N=C(c2c(O)n(C)c(=S)n(C)c2=O)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101494796 560796094 /nfs/dbraw/zinc/79/60/94/560796094.db2.gz XKGYJQPLCNBWGG-OAHLLOKOSA-N 0 1 415.519 2.313 50 10 HECAMN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc1 ZINC000022594349 568771249 /nfs/dbraw/zinc/77/12/49/568771249.db2.gz BXTNWJWKSTVBBB-JOCHJYFZSA-N 0 1 423.561 2.104 50 10 HECAMN O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/NN1CCCC[C@@H]1c1cccnc1 ZINC000002314441 132252415 /nfs/dbraw/zinc/25/24/15/132252415.db2.gz UCKILGJSJQZBJF-UWXVCKHVSA-N 0 1 407.499 2.445 50 10 HECAMN COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(C2CCCCC2)C1=O ZINC000012512920 132361201 /nfs/dbraw/zinc/36/12/01/132361201.db2.gz KSNOVLSZWJCBKN-QGOAFFKASA-N 0 1 413.474 2.326 50 10 HECAMN Cc1ccccc1OCC(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCN(C)CC1 ZINC000022733809 557807685 /nfs/dbraw/zinc/80/76/85/557807685.db2.gz YAYXTEWRILTXHM-HSZRJFAPSA-N 0 1 422.573 2.471 50 10 HECAMN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)N2CCCC2)cc1 ZINC000004330683 558262619 /nfs/dbraw/zinc/26/26/19/558262619.db2.gz UBQGQUMIVMMIKP-LJQANCHMSA-N 0 1 424.501 2.373 50 10 HECAMN CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(C[NH+](CCO)CCO)c1[O-] ZINC000011867309 559263809 /nfs/dbraw/zinc/26/38/09/559263809.db2.gz NSPHOSAQCREYTC-UHFFFAOYSA-N 0 1 404.488 2.280 50 10 HECAMN CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccc(F)c2)N2CCN(C)CC2)cc1 ZINC000021754736 568752146 /nfs/dbraw/zinc/75/21/46/568752146.db2.gz DYQFQSWFSJUIDX-NRFANRHFSA-N 0 1 420.554 2.159 50 10 HECAMN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000002898607 569320591 /nfs/dbraw/zinc/32/05/91/569320591.db2.gz WYTSWEBDKLFQNP-UHFFFAOYSA-N 0 1 419.235 2.083 50 10 HECAMN Cc1cc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCC2)no1 ZINC000009135509 132228533 /nfs/dbraw/zinc/22/85/33/132228533.db2.gz QCZKEJZKGPQLJE-IBGZPJMESA-N 0 1 411.506 2.257 50 10 HECAMN Cc1ccc(N2[N-]C(=O)/C(=C/c3ccc(N4CC[NH+](C)CC4)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000005587885 132307040 /nfs/dbraw/zinc/30/70/40/132307040.db2.gz INIPTURXUWUYPJ-AQTBWJFISA-N 0 1 421.457 2.116 50 10 HECAMN Cc1c(NC=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000004859737 559192764 /nfs/dbraw/zinc/19/27/64/559192764.db2.gz QZEPDKZNIRWCEE-GHRIWEEISA-N 0 1 423.473 2.191 50 10 HECAMN COc1ccc(N2CCN(C(=O)CCc3nc(C4=CCN(C)CC4)no3)CC2)cc1 ZINC000020901753 568650023 /nfs/dbraw/zinc/65/00/23/568650023.db2.gz PBZJICVNUADJAN-UHFFFAOYSA-N 0 1 411.506 2.079 50 10 HECAMN C[C@H](C(=O)NCCc1cnc[nH]1)N1C(=O)C(=Cc2cccc(F)c2)SC1=S ZINC000009187747 571235180 /nfs/dbraw/zinc/23/51/80/571235180.db2.gz YYAKONUNISDLTD-SHLUWWQESA-N 0 1 404.492 2.497 50 10 HECAMN CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3cc(OC)c(O)c(OC)c3)C2=O)cc1 ZINC000005009670 557625171 /nfs/dbraw/zinc/62/51/71/557625171.db2.gz FPBHMNASAWYCEJ-DHDCSXOGSA-N 0 1 412.398 2.048 50 10 HECAMN O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccccc1O ZINC000016667651 558798514 /nfs/dbraw/zinc/79/85/14/558798514.db2.gz UGQMWHBTNJPIHF-LCYFTJDESA-N 0 1 406.179 2.458 50 10 HECAMN COc1ccc(CCN2C(=O)NC(=O)C(=CNc3ccccc3F)C2=O)cc1OC ZINC000017207578 558825875 /nfs/dbraw/zinc/82/58/75/558825875.db2.gz BCUNWRUJOBSGGT-WYMLVPIESA-N 0 1 413.405 2.460 50 10 HECAMN COc1ccc(CN2C(=O)NC(=O)C(=CNCCc3c[nH]c4ccccc34)C2=O)cc1 ZINC000096562475 568760407 /nfs/dbraw/zinc/76/04/07/568760407.db2.gz WNWLSEGMUDHMMU-CPNJWEJPSA-N 0 1 418.453 2.471 50 10 HECAMN CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)CCO)cc1 ZINC000015930660 569022939 /nfs/dbraw/zinc/02/29/39/569022939.db2.gz GOLWUKRRLJFCMH-PDGQHHTCSA-N 0 1 403.435 2.310 50 10 HECAMN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)CCO)cc1 ZINC000015930660 569022940 /nfs/dbraw/zinc/02/29/40/569022940.db2.gz GOLWUKRRLJFCMH-PDGQHHTCSA-N 0 1 403.435 2.310 50 10 HECAMN CN1CCc2cc([C@@H](CNC(=O)C(=O)NCc3cccs3)N3CCCC3)ccc21 ZINC000008964091 571190814 /nfs/dbraw/zinc/19/08/14/571190814.db2.gz HNIPLZOFCRQNKO-HXUWFJFHSA-N 0 1 412.559 2.310 50 10 HECAMN CN1CCc2cc([C@@H](CNC(=O)C(=O)NCCc3ccccc3)N3CCCC3)ccc21 ZINC000008964143 571190851 /nfs/dbraw/zinc/19/08/51/571190851.db2.gz GXUZSSXCGNFSGO-HSZRJFAPSA-N 0 1 420.557 2.291 50 10 HECAMN O=C(CCN1C(=O)C(=Cc2cccc(F)c2)SC1=S)NCCc1cnc[nH]1 ZINC000009187688 571235103 /nfs/dbraw/zinc/23/51/03/571235103.db2.gz ZJXOTGVHIQRMHZ-DHDCSXOGSA-N 0 1 404.492 2.499 50 10 HECAMN COc1ccc(N2CCN(CCCNC(=O)c3cnc(SC)nc3C)CC2)cc1 ZINC000006900274 536696980 /nfs/dbraw/zinc/69/69/80/536696980.db2.gz FSMWNUBQMUDVGY-UHFFFAOYSA-N 0 1 415.563 2.458 50 10 HECAMN Cc1cc(C)cc(N2C(=O)C(=CNCc3ccc4c(c3)OCO4)C(=O)NC2=S)c1 ZINC000023528184 558560868 /nfs/dbraw/zinc/56/08/68/558560868.db2.gz FZTLHOYWBKPROX-MHWRWJLKSA-N 0 1 409.467 2.454 50 10 HECAMN O=C(NCCCN1CCCCC1)C1=C2CCCN2c2ccc(F)cc2S1(=O)=O ZINC000065239762 558674373 /nfs/dbraw/zinc/67/43/73/558674373.db2.gz BAUNFDGZESXAMD-UHFFFAOYSA-N 0 1 407.511 2.417 50 10 HECAMN Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 ZINC000022594397 568771304 /nfs/dbraw/zinc/77/13/04/568771304.db2.gz ONUKICRNEDBYGD-QFIPXVFZSA-N 0 1 423.561 2.104 50 10 HECAMN CCOC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccc(C)cc3)C2=O)cc1OC ZINC000016672098 569070095 /nfs/dbraw/zinc/07/00/95/569070095.db2.gz JLZFDVXFICUTGZ-BOPFTXTBSA-N 0 1 410.426 2.407 50 10 HECAMN Cc1cc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCC2)no1 ZINC000009135510 132228568 /nfs/dbraw/zinc/22/85/68/132228568.db2.gz QCZKEJZKGPQLJE-LJQANCHMSA-N 0 1 411.506 2.257 50 10 HECAMN CN(C)CCCNc1cc(N2CCOCC2)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000006661562 132312702 /nfs/dbraw/zinc/31/27/02/132312702.db2.gz KFBQJHYHDQSKRR-UHFFFAOYSA-N 0 1 408.502 2.244 50 10 HECAMN CN(C)c1ccc([C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)N2CCN(C)CC2)cc1 ZINC000022665035 557713853 /nfs/dbraw/zinc/71/38/53/557713853.db2.gz FELHMCSCQXDDKB-NRFANRHFSA-N 0 1 411.506 2.379 50 10 HECAMN COc1cccc(OCCn2cc(C=C3C(=O)NC(=O)NC3=O)c3ccccc32)c1 ZINC000002955584 557772885 /nfs/dbraw/zinc/77/28/85/557772885.db2.gz AQBGKGRDUABXNS-UHFFFAOYSA-N 0 1 405.410 2.478 50 10 HECAMN COc1ccccc1OCCn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21 ZINC000002954397 557772964 /nfs/dbraw/zinc/77/29/64/557772964.db2.gz FMXXAHZJJRUHIQ-UHFFFAOYSA-N 0 1 405.410 2.478 50 10 HECAMN CC[C@@H](C)N1C(=O)C(=CNC2CC[NH+](Cc3ccccc3)CC2)C(=O)[N-]C1=S ZINC000020533317 558384535 /nfs/dbraw/zinc/38/45/35/558384535.db2.gz CYDPXCLDYSOXNI-COYFKBPASA-N 0 1 400.548 2.166 50 10 HECAMN O=C1NC(=O)N(CCc2ccccc2)C(=O)C1=CNCc1noc(-c2ccccc2)n1 ZINC000020622847 558394363 /nfs/dbraw/zinc/39/43/63/558394363.db2.gz PUYPCCUPMPKJMO-GHRIWEEISA-N 0 1 417.425 2.031 50 10 HECAMN COc1cc(C=C2C(C)=NN(c3nn[nH]n3)C2=O)ccc1OC(=O)c1cccs1 ZINC000101081529 559143137 /nfs/dbraw/zinc/14/31/37/559143137.db2.gz CVIWGEMYLDOXKW-XYOKQWHBSA-N 0 1 410.415 2.295 50 10 HECAMN COc1ccc(CCN2C(=O)NC(=O)C(=CNCCc3ccccc3)C2=O)cc1OC ZINC000101062182 560768803 /nfs/dbraw/zinc/76/88/03/560768803.db2.gz WTUMJECZTNXOHR-SDXDJHTJSA-N 0 1 423.469 2.041 50 10 HECAMN Cc1cccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)c1 ZINC000022589467 568771313 /nfs/dbraw/zinc/77/13/13/568771313.db2.gz KMJAGRQLPUQXDG-JOCHJYFZSA-N 0 1 416.591 2.328 50 10 HECAMN CN1CCc2cc([C@@H](CNC(=O)C(=O)NCc3ccc(F)cc3)N3CCCC3)ccc21 ZINC000008964065 571190642 /nfs/dbraw/zinc/19/06/42/571190642.db2.gz LUZVMDIQKNXTSC-JOCHJYFZSA-N 0 1 424.520 2.388 50 10 HECAMN O=C1NC(=O)N(Cc2ccccc2Cl)C(=O)C1=CNCc1ccc2c(c1)OCO2 ZINC000005649797 557666597 /nfs/dbraw/zinc/66/65/97/557666597.db2.gz FTFYYKQPQOZXNY-NTEUORMPSA-N 0 1 413.817 2.321 50 10 HECAMN COc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCN(C)CC2)cc1 ZINC000022733580 557807532 /nfs/dbraw/zinc/80/75/32/557807532.db2.gz KZCGITMXOUASKT-HSZRJFAPSA-N 0 1 408.546 2.406 50 10 HECAMN CN1CCc2cc([C@H](CNS(=O)(=O)c3cccs3)N3CCN(C)CC3)ccc21 ZINC000022735776 557808255 /nfs/dbraw/zinc/80/82/55/557808255.db2.gz AHBQBYKYGSGHCB-IBGZPJMESA-N 0 1 420.604 2.007 50 10 HECAMN COc1ccc(N2CCN(C[C@@H](O)COC[C@@H]3COc4ccccc4O3)CC2)cc1 ZINC000019973546 558316546 /nfs/dbraw/zinc/31/65/46/558316546.db2.gz LQWIQVOWZCGHSX-TZIWHRDSSA-N 0 1 414.502 2.035 50 10 HECAMN COc1cccc(-c2ccc([O-])c(C[NH2+]CCc3ccc(S(N)(=O)=O)cc3)c2)n1 ZINC000020119629 558337018 /nfs/dbraw/zinc/33/70/18/558337018.db2.gz BQSRBDNBOBHEGO-UHFFFAOYSA-N 0 1 413.499 2.443 50 10 HECAMN CCOC(=O)COc1ccc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)cc1OC ZINC000016214122 558778865 /nfs/dbraw/zinc/77/88/65/558778865.db2.gz IKHLIMALTRMJGD-BOPFTXTBSA-N 0 1 410.426 2.407 50 10 HECAMN COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)cc1OC ZINC000005098852 559244512 /nfs/dbraw/zinc/24/45/12/559244512.db2.gz RXOMVNPONLWTKJ-SFHVURJKSA-N 0 1 407.536 2.351 50 10 HECAMN COc1ccccc1CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCCC1 ZINC000005340938 560567794 /nfs/dbraw/zinc/56/77/94/560567794.db2.gz VTHZCJQIRAHUBA-OAQYLSRUSA-N 0 1 424.545 2.331 50 10 HECAMN O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=CNc1ccc(N2CCOCC2)cc1 ZINC000104804564 560855077 /nfs/dbraw/zinc/85/50/77/560855077.db2.gz DQGODBVERAMLPZ-RGEXLXHISA-N 0 1 406.442 2.098 50 10 HECAMN CNC(=O)c1ccc(N2CC[C@@H]([NH2+]Cc3cc(Br)ccc3[O-])C2)nc1 ZINC000065256982 569208563 /nfs/dbraw/zinc/20/85/63/569208563.db2.gz WYMGHFCDDPLGLG-OAHLLOKOSA-N 0 1 405.296 2.278 50 10 HECAMN C[C@@H]1CN(S(=O)(=O)N2CCN(Cc3c(O)ccc4ccccc43)CC2)C[C@H](C)O1 ZINC000037175915 569239518 /nfs/dbraw/zinc/23/95/18/569239518.db2.gz UMZAVEKJYLYGQI-CALCHBBNSA-N 0 1 419.547 2.017 50 10 HECAMN O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=CNc1ccc(CN2CCOCC2)cc1 ZINC000020463573 558373860 /nfs/dbraw/zinc/37/38/60/558373860.db2.gz XPPNZOBEJLLGSI-XSFVSMFZSA-N 0 1 420.469 2.093 50 10 HECAMN O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)C1=CNc1ccc(C[NH+]2CCOCC2)cc1 ZINC000020463573 558373866 /nfs/dbraw/zinc/37/38/66/558373866.db2.gz XPPNZOBEJLLGSI-XSFVSMFZSA-N 0 1 420.469 2.093 50 10 HECAMN CCC[C@@H](C)NC(=O)[C@H]1CCCN(Cc2cc(=O)n3ncc(C(=O)OCC)c3[nH]2)C1 ZINC000051050677 560737553 /nfs/dbraw/zinc/73/75/53/560737553.db2.gz CSEALJNRSUVJJK-CABCVRRESA-N 0 1 417.510 2.128 50 10 HECAMN Cc1cc(C)cc(-n2c(O)c(C3=NN[C@@H](c4ccc(N(C)C)cc4)C3)c(=O)[nH]c2=O)c1 ZINC000101763001 560800930 /nfs/dbraw/zinc/80/09/30/560800930.db2.gz LJONAVQUWPHHAT-GOSISDBHSA-N 0 1 419.485 2.353 50 10 HECAMN COc1ccc(N2CCN(C[C@H](O)COCc3cc(OC)ccc3OC)CC2)cc1 ZINC000012420278 568720486 /nfs/dbraw/zinc/72/04/86/568720486.db2.gz QKVUQTCDYXCIKL-FQEVSTJZSA-N 0 1 416.518 2.412 50 10 HECAMN CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccccc2F)N2CCN(C)CC2)cc1 ZINC000022589484 568771287 /nfs/dbraw/zinc/77/12/87/568771287.db2.gz KGNMKWBFZKWHFH-FQEVSTJZSA-N 0 1 420.554 2.159 50 10 HECAMN O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\NN1CCCC[C@H]1c1cccnc1 ZINC000012661653 569402749 /nfs/dbraw/zinc/40/27/49/569402749.db2.gz YVIMYHFZDADHDL-BSKAQADGSA-N 0 1 405.458 2.276 50 10 biogenic HECAMN CN1CCc2cc([C@H](CNC(=O)C(=O)NCc3ccc(F)cc3)N3CCCC3)ccc21 ZINC000008964066 571190662 /nfs/dbraw/zinc/19/06/62/571190662.db2.gz LUZVMDIQKNXTSC-QFIPXVFZSA-N 0 1 424.520 2.388 50 10 HECAMN NC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000001407313 132245808 /nfs/dbraw/zinc/24/58/08/132245808.db2.gz KMJFZFYARWICFQ-OQLLNIDSSA-N 0 1 415.858 2.035 50 10 HECAMN COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc([O-])c(C[NH+](CCO)CCO)c32)cc1 ZINC000003878769 557502452 /nfs/dbraw/zinc/50/24/52/557502452.db2.gz KSVDDBXZHXNBGI-UHFFFAOYSA-N 0 1 415.446 2.348 50 10 HECAMN COc1ccc(N2CCN(C[C@H](O)COC[C@H]3COc4ccccc4O3)CC2)cc1 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O=C1NC(=S)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)o1 ZINC000004723776 132286016 /nfs/dbraw/zinc/28/60/16/132286016.db2.gz NLFWFQLOWDPAKC-RVDMUPIBSA-N 0 1 401.419 2.087 50 10 HECAMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OC(=O)c1ccccc1Cl ZINC000003040818 557786767 /nfs/dbraw/zinc/78/67/67/557786767.db2.gz OGCCZAPPZVLJDF-UHFFFAOYSA-N 0 1 400.774 2.317 50 10 HECAMN O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc(N2CCOCC2)o1 ZINC000013569704 558541790 /nfs/dbraw/zinc/54/17/90/558541790.db2.gz QCZNRBZYYHRWHF-ACCUITESSA-N 0 1 401.419 2.087 50 10 HECAMN COc1ccc(N2CCN(C[C@@H](O)COCCOc3cccc(OC)c3)CC2)cc1 ZINC000023224705 559062643 /nfs/dbraw/zinc/06/26/43/559062643.db2.gz YIGSQKAADPCYMC-HXUWFJFHSA-N 0 1 416.518 2.282 50 10 HECAMN COc1ccc(N2CCN(C(=O)Cn3c(=O)c4ccccc4[nH]c3=S)CC2)cc1 ZINC000003043752 560886275 /nfs/dbraw/zinc/88/62/75/560886275.db2.gz NEEOZGUYUFFDEA-UHFFFAOYSA-N 0 1 410.499 2.416 50 10 HECAMN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cccc(F)c2)N2CCN(C)CC2)cc1 ZINC000021754733 568752151 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