smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CC[NH+](CCNC(=O)C(=O)N[C@@H](C)c3ccccc3)CC2)cc1 ZINC000056997805 568822871 /nfs/dbraw/zinc/82/28/71/568822871.db2.gz YYPHSTWNYOCKPD-SFHVURJKSA-N 1 2 410.518 1.811 50 10 HDCALO CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000012414049 558401914 /nfs/dbraw/zinc/40/19/14/558401914.db2.gz ZBOLCMQSIAUMKV-PYCFMQQDSA-N 1 2 422.529 1.972 50 10 HDCALO COc1ccc(OC)c(N2C(=O)NC(=O)C(=CNCC[NH+]3CCCCC3)C2=O)c1 ZINC000019361855 558876574 /nfs/dbraw/zinc/87/65/74/558876574.db2.gz NMTUXLAYQCSJBC-SQFISAMPSA-N 1 2 402.451 1.246 50 10 HDCALO COc1ccc(C=C2SC(=S)N(CC(=O)NCCc3c[nH+]c[nH]3)C2=O)cc1 ZINC000005208384 560538706 /nfs/dbraw/zinc/53/87/06/560538706.db2.gz JMFRHDBKCZNRGO-NVNXTCNLSA-N 1 2 402.501 1.978 50 10 HDCALO COc1ccc(C=C2SC(=S)N(CC(=O)NCCc3c[nH]c[nH+]3)C2=O)cc1 ZINC000005208384 560538707 /nfs/dbraw/zinc/53/87/07/560538707.db2.gz JMFRHDBKCZNRGO-NVNXTCNLSA-N 1 2 402.501 1.978 50 10 HDCALO O=S(=O)(c1c(F)cccc1F)N1CC[NH+](Cc2cc3c(cc2O)OCO3)CC1 ZINC000027493653 558673476 /nfs/dbraw/zinc/67/34/76/558673476.db2.gz XPAQSOZHTYGURN-UHFFFAOYSA-N 1 2 412.414 1.906 50 10 HDCALO CCOC(=O)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000058133994 568890087 /nfs/dbraw/zinc/89/00/87/568890087.db2.gz GCTHRGAQPDLXCF-HXUWFJFHSA-N 1 2 412.490 1.633 50 10 HDCALO C[N@H+](Cc1c(O)c(C(=O)N2CCOCC2)cc2ccccc21)[C@@H]1CCS(=O)(=O)C1 ZINC000027167666 558670601 /nfs/dbraw/zinc/67/06/01/558670601.db2.gz HAKKPTREZUBZFW-MRXNPFEDSA-N 1 2 418.515 1.637 50 10 HDCALO C[N@@H+](Cc1c(O)c(C(=O)N2CCOCC2)cc2ccccc21)[C@@H]1CCS(=O)(=O)C1 ZINC000027167666 558670604 /nfs/dbraw/zinc/67/06/04/558670604.db2.gz HAKKPTREZUBZFW-MRXNPFEDSA-N 1 2 418.515 1.637 50 10 HDCALO O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000100788971 559267124 /nfs/dbraw/zinc/26/71/24/559267124.db2.gz LNBBVXKARDEVIR-SDNWHVSQSA-N 1 2 412.368 1.094 50 10 HDCALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nccs3)cc2)CC1 ZINC000032932242 523915554 /nfs/dbraw/zinc/91/55/54/523915554.db2.gz PIBQHCFCKOCKDS-UHFFFAOYSA-N 1 2 412.562 1.810 50 10 HDCALO COc1ccc(OC)c(N2C(=O)C(=CNCCCn3cc[nH+]c3)C(=O)NC2=S)c1 ZINC000019997850 558317488 /nfs/dbraw/zinc/31/74/88/558317488.db2.gz GKAQXXWXASMUMK-SDNWHVSQSA-N 1 2 415.475 1.212 50 10 HDCALO COC(=O)Cc1c(C)c2ccc(O)c(C[NH2+]CCCN3CCCC3=O)c2oc1=O ZINC000008770003 571116809 /nfs/dbraw/zinc/11/68/09/571116809.db2.gz SHBYDFXSNSOODB-UHFFFAOYSA-N 1 2 402.447 1.625 50 10 biogenic HDCALO COC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000018276267 536727349 /nfs/dbraw/zinc/72/73/49/536727349.db2.gz JFMQMZPASRNGLJ-HXUWFJFHSA-N 1 2 423.469 1.936 50 10 HDCALO COc1cccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc5c(c4)OCO5)CC3)C2=O)c1 ZINC000019732778 558259922 /nfs/dbraw/zinc/25/99/22/558259922.db2.gz SLXVGPUWCBQXGK-GOSISDBHSA-N 1 2 409.442 1.878 50 10 HDCALO CCC(=O)N1CC[NH+](CCNC=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)CC1 ZINC000095108928 559079411 /nfs/dbraw/zinc/07/94/11/559079411.db2.gz XENPCTITNMITSJ-JXAWBTAJSA-N 1 2 414.466 1.345 50 10 HDCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NC(C)C)c3ccco3)CC2)cc1 ZINC000056946218 568821744 /nfs/dbraw/zinc/82/17/44/568821744.db2.gz SGZLNJDCVYOGIU-IBGZPJMESA-N 1 2 414.506 1.792 50 10 HDCALO CCS(=O)(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000002972722 557775387 /nfs/dbraw/zinc/77/53/87/557775387.db2.gz LRRYNXBVNDKKGG-HXUWFJFHSA-N 1 2 404.536 1.893 50 10 HDCALO COc1cccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc5c(c4)OCO5)CC3)C2=O)c1 ZINC000100506355 559135964 /nfs/dbraw/zinc/13/59/64/559135964.db2.gz SLXVGPUWCBQXGK-SFHVURJKSA-N 1 2 409.442 1.878 50 10 HDCALO CC[NH+](CC)CCNC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000100191263 559176461 /nfs/dbraw/zinc/17/64/61/559176461.db2.gz PGIMHJBIMYXCGD-SDNWHVSQSA-N 1 2 409.284 1.847 50 10 HDCALO C[NH+]1CCN(c2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000019804688 558285858 /nfs/dbraw/zinc/28/58/58/558285858.db2.gz WKRPMJFFYWUCQE-DUXPYHPUSA-N 1 2 402.367 1.214 50 10 biogenic,in-vitro HDCALO COc1ccc(N2CC[NH+](Cc3coc(=O)c(CN4CCOCC4)c3O)CC2)cc1 ZINC000101373074 560793016 /nfs/dbraw/zinc/79/30/16/560793016.db2.gz XGRUCRHXVZPTCH-UHFFFAOYSA-N 1 2 415.490 1.508 50 10 HDCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NC(C)C)c3ccco3)CC2)cc1 ZINC000056946220 568821727 /nfs/dbraw/zinc/82/17/27/568821727.db2.gz SGZLNJDCVYOGIU-LJQANCHMSA-N 1 2 414.506 1.792 50 10 HDCALO O=C1NC(=O)N(c2cccc3ccccc32)C(=O)C1=CNCCC[NH+]1CCOCC1 ZINC000020393600 558359308 /nfs/dbraw/zinc/35/93/08/558359308.db2.gz DOJBSSLZQABJNE-OBGWFSINSA-N 1 2 408.458 1.618 50 10 HDCALO COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3=O)CC2)cc1 ZINC000096318674 559109960 /nfs/dbraw/zinc/10/99/60/559109960.db2.gz ISICJZJHKFVIDX-LJQANCHMSA-N 1 2 423.469 1.921 50 10 HDCALO COc1ccc(N2CC[NH+](Cc3c([O-])c(C[NH+]4CCOCC4)coc3=O)CC2)cc1 ZINC000101409957 560794382 /nfs/dbraw/zinc/79/43/82/560794382.db2.gz ZWJSBYPFPSMQGD-UHFFFAOYSA-N 1 2 415.490 1.508 50 10 HDCALO O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCC[NH+]1CCCCC1 ZINC000002299753 132251920 /nfs/dbraw/zinc/25/19/20/132251920.db2.gz HUTVWXBFTADYPO-NTCAYCPXSA-N 1 2 421.295 1.991 50 10 HDCALO O=C(Cn1nnnc1C[NH+]1CCCCCC1)NCc1ccc(N2CCOCC2)cc1 ZINC000011937716 132352429 /nfs/dbraw/zinc/35/24/29/132352429.db2.gz GKRREOVHBFKJMA-UHFFFAOYSA-N 1 2 413.526 1.202 50 10 HDCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NC3CC3)c3ccco3)CC2)cc1 ZINC000056946226 568821764 /nfs/dbraw/zinc/82/17/64/568821764.db2.gz RCFWBZHHDHEINY-LJQANCHMSA-N 1 2 412.490 1.546 50 10 HDCALO COCCNc1cc(N2CC[NH+](CCO)CC2)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000020588593 523962691 /nfs/dbraw/zinc/96/26/91/523962691.db2.gz IIDPYGVTGDTQPK-UHFFFAOYSA-N 1 2 424.501 1.217 50 10 HDCALO CC(C)c1ccc(N2C(=O)C(=CNCC[NH+]3CCOCC3)C(=O)NC2=S)cc1 ZINC000019950158 558314820 /nfs/dbraw/zinc/31/48/20/558314820.db2.gz YBBMEQLZHGIXRI-GHRIWEEISA-N 1 2 402.520 1.363 50 10 HDCALO CN(C)S(=O)(=O)N1CC[NH+](Cc2c(O)ccc3c4ccccc4c(=O)oc32)CC1 ZINC000095475779 568629962 /nfs/dbraw/zinc/62/99/62/568629962.db2.gz WMLVGFGACXKGRC-UHFFFAOYSA-N 1 2 417.487 1.576 50 10 HDCALO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3ccc(F)c(F)c3)CC2)cc1 ZINC000056997794 568822934 /nfs/dbraw/zinc/82/29/34/568822934.db2.gz XYTRCZIUOFTGAZ-UHFFFAOYSA-N 1 2 418.444 1.850 50 10 HDCALO O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCCCn1cc[nH+]c1 ZINC000019995658 558317592 /nfs/dbraw/zinc/31/75/92/558317592.db2.gz TXUKCKQQBLZZTC-GXDHUFHOSA-N 1 2 418.251 1.792 50 10 HDCALO Cc1ccc(N2C(=O)NC(=O)C(=CNCCC[NH+]3CCOCC3)C2=O)cc1Cl ZINC000020478161 558374817 /nfs/dbraw/zinc/37/48/17/558374817.db2.gz ZVUPSDAECKDCLU-NTCAYCPXSA-N 1 2 406.870 1.427 50 10 HDCALO Cc1ccc(Cl)cc1N1C(=O)NC(=O)C(=CNCCC[NH+]2CCOCC2)C1=O ZINC000020502631 558380968 /nfs/dbraw/zinc/38/09/68/558380968.db2.gz OZOAEQNXFCIYHK-NTCAYCPXSA-N 1 2 406.870 1.427 50 10 HDCALO CCCC1=NN(c2ccc(F)cc2)C(=O)C1=CNCC[NH+]1CCN(C(C)=O)CC1 ZINC000096602833 559111647 /nfs/dbraw/zinc/11/16/47/559111647.db2.gz GBZPTSIPTJAIBC-XDJHFCHBSA-N 1 2 401.486 1.966 50 10 HDCALO CCCc1cc(=O)oc2c1ccc(O)c2C[NH+]1CCN(S(=O)(=O)N(C)C)CC1 ZINC000079476235 560541760 /nfs/dbraw/zinc/54/17/60/560541760.db2.gz BZVCSXDPPYAAIZ-UHFFFAOYSA-N 1 2 409.508 1.375 50 10 HDCALO COc1cc2c(cc1OC)[C@@H](C)[N@H+](CC(=O)NCCN1C(=O)CSC1=S)CC2 ZINC000005450737 560590003 /nfs/dbraw/zinc/59/00/03/560590003.db2.gz OQVCWVIEXANSNU-GFCCVEGCSA-N 1 2 423.560 1.599 50 10 HDCALO COc1cc2c(cc1OC)[C@@H](C)[N@@H+](CC(=O)NCCN1C(=O)CSC1=S)CC2 ZINC000005450737 560590005 /nfs/dbraw/zinc/59/00/05/560590005.db2.gz OQVCWVIEXANSNU-GFCCVEGCSA-N 1 2 423.560 1.599 50 10 HDCALO CCCNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000056945975 568821824 /nfs/dbraw/zinc/82/18/24/568821824.db2.gz DEZVKECLDSNOAT-IBGZPJMESA-N 1 2 414.506 1.794 50 10 HDCALO O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000020023722 558321832 /nfs/dbraw/zinc/32/18/32/558321832.db2.gz LNBBVXKARDEVIR-KAMYIIQDSA-N 1 2 412.368 1.094 50 10 HDCALO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3=O)CC2)cc1 ZINC000018249748 558834528 /nfs/dbraw/zinc/83/45/28/558834528.db2.gz ISICJZJHKFVIDX-IBGZPJMESA-N 1 2 423.469 1.921 50 10 HDCALO CCC(=O)N1CC[NH+](CCNC=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)CC1 ZINC000019773131 558280563 /nfs/dbraw/zinc/28/05/63/558280563.db2.gz XENPCTITNMITSJ-NBVRZTHBSA-N 1 2 414.466 1.345 50 10 HDCALO COc1cc2c(cc1OC)[C@H](C)[N@H+](CC(=O)NCCN1C(=O)CSC1=S)CC2 ZINC000005450738 560590011 /nfs/dbraw/zinc/59/00/11/560590011.db2.gz OQVCWVIEXANSNU-LBPRGKRZSA-N 1 2 423.560 1.599 50 10 HDCALO COc1cc2c(cc1OC)[C@H](C)[N@@H+](CC(=O)NCCN1C(=O)CSC1=S)CC2 ZINC000005450738 560590012 /nfs/dbraw/zinc/59/00/12/560590012.db2.gz OQVCWVIEXANSNU-LBPRGKRZSA-N 1 2 423.560 1.599 50 10 HDCALO CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000020150273 568590655 /nfs/dbraw/zinc/59/06/55/568590655.db2.gz ZBOLCMQSIAUMKV-RELWKKBWSA-N 1 2 422.529 1.972 50 10 HDCALO CCOC(=O)C1CCN(c2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c[nH+]2)CC1 ZINC000020386839 568603550 /nfs/dbraw/zinc/60/35/50/568603550.db2.gz PPVSQQCGPSXBHA-UHFFFAOYSA-N 1 2 400.435 1.295 50 10 HDCALO COc1ccc(N2CCN(C3=[NH+][C@@H](C(=O)Nc4ccccc4)CC(=O)N3)CC2)cc1 ZINC000004914870 536693079 /nfs/dbraw/zinc/69/30/79/536693079.db2.gz WPIUUCZYLANQRH-LJQANCHMSA-N 1 2 407.474 1.700 50 10 HDCALO COc1ccc(OC)c(N2C(=O)NC(=O)C(=CNCC[NH+]3CCCCC3)C2=O)c1 ZINC000100792861 559267390 /nfs/dbraw/zinc/26/73/90/559267390.db2.gz NMTUXLAYQCSJBC-FYWRMAATSA-N 1 2 402.451 1.246 50 10 HDCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NC3CC3)c3ccco3)CC2)cc1 ZINC000056946225 568821754 /nfs/dbraw/zinc/82/17/54/568821754.db2.gz RCFWBZHHDHEINY-IBGZPJMESA-N 1 2 412.490 1.546 50 10 HDCALO O=C1c2n[n+]([O-])n(CCC[NH+]3CCN(c4ccccn4)CC3)c2C(=O)c2ccccc21 ZINC000334157810 569018485 /nfs/dbraw/zinc/01/84/85/569018485.db2.gz CNLPWXRRBOOKRW-UHFFFAOYSA-O 1 2 419.465 1.113 50 10 HDCALO C[N@H+](Cc1c(O)c(C(=O)N2CCOCC2)cc2ccccc21)[C@H]1CCS(=O)(=O)C1 ZINC000027167671 558670693 /nfs/dbraw/zinc/67/06/93/558670693.db2.gz HAKKPTREZUBZFW-INIZCTEOSA-N 1 2 418.515 1.637 50 10 HDCALO C[N@@H+](Cc1c(O)c(C(=O)N2CCOCC2)cc2ccccc21)[C@H]1CCS(=O)(=O)C1 ZINC000027167671 558670697 /nfs/dbraw/zinc/67/06/97/558670697.db2.gz HAKKPTREZUBZFW-INIZCTEOSA-N 1 2 418.515 1.637 50 10 HDCALO CC(C)Nc1cc(N2CC[NH+](CCO)CC2)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000020573106 519741302 /nfs/dbraw/zinc/74/13/02/519741302.db2.gz JZVWKTITXCJMSR-UHFFFAOYSA-N 1 2 408.502 1.979 50 10 HDCALO COc1ccc(N2CCN(C3=[NH+][C@H](C(=O)Nc4ccccc4)CC(=O)N3)CC2)cc1 ZINC000004914880 536692220 /nfs/dbraw/zinc/69/22/20/536692220.db2.gz WPIUUCZYLANQRH-IBGZPJMESA-N 1 2 407.474 1.700 50 10 HDCALO CC[NH+]1CCN(C(=O)c2coc(CN3CCN(c4ccc(OC)cc4)CC3)n2)CC1 ZINC000034684292 557387212 /nfs/dbraw/zinc/38/72/12/557387212.db2.gz MYUFICPSRYXIQG-UHFFFAOYSA-N 1 2 413.522 1.783 50 10 HDCALO CCOC(=O)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000058133989 568890013 /nfs/dbraw/zinc/89/00/13/568890013.db2.gz GCTHRGAQPDLXCF-FQEVSTJZSA-N 1 2 412.490 1.633 50 10 HDCALO COC(=O)Cc1c(C)c2ccc(O)c(C[NH2+][C@@]3(C)CCS(=O)(=O)C3)c2oc1=O ZINC000009183790 571234575 /nfs/dbraw/zinc/23/45/75/571234575.db2.gz XSSNNPKGPIWNCX-IBGZPJMESA-N 1 2 409.460 1.189 50 10 HDCALO CC[NH+](CC)CCCNC=C1C(=O)NC(=O)N(c2cc(OC)ccc2OC)C1=O ZINC000001854978 535508273 /nfs/dbraw/zinc/50/82/73/535508273.db2.gz RQMMRCPOHHBEEF-FYWRMAATSA-N 1 2 404.467 1.492 50 10 HDCALO CCS(=O)(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000002972719 557775302 /nfs/dbraw/zinc/77/53/02/557775302.db2.gz LRRYNXBVNDKKGG-FQEVSTJZSA-N 1 2 404.536 1.893 50 10 HDCALO COc1ccc(N2CC[NH+](CC(=O)Nc3cccc(S(N)(=O)=O)c3)CC2)cc1 ZINC000058158774 558904004 /nfs/dbraw/zinc/90/40/04/558904004.db2.gz XMJWECDWAJXFTO-UHFFFAOYSA-N 1 2 404.492 1.103 50 10 HDCALO CCOc1cc([N+](=O)[O-])c(N2CC[NH+](CC(=O)N3CCOCC3)CC2)cc1OCC ZINC000225492286 568642878 /nfs/dbraw/zinc/64/28/78/568642878.db2.gz OQSXVGRGORPZKV-UHFFFAOYSA-N 1 2 422.482 1.373 50 10 HDCALO CCNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000056946214 568821735 /nfs/dbraw/zinc/82/17/35/568821735.db2.gz OHOBKQUIZQHSSM-SFHVURJKSA-N 1 2 400.479 1.404 50 10 HDCALO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)N[C@H](C)c3ccccc3)CC2)cc1 ZINC000056997806 568822980 /nfs/dbraw/zinc/82/29/80/568822980.db2.gz YYPHSTWNYOCKPD-GOSISDBHSA-N 1 2 410.518 1.811 50 10 HDCALO COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)C1=C(C)NCC[NH+]1CCOCC1 ZINC000019921394 558307092 /nfs/dbraw/zinc/30/70/92/558307092.db2.gz JTUHNKFIOYIRDU-HKWRFOASSA-N 1 2 416.478 1.157 50 10 HDCALO CCCNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000056945977 568821791 /nfs/dbraw/zinc/82/17/91/568821791.db2.gz DEZVKECLDSNOAT-LJQANCHMSA-N 1 2 414.506 1.794 50 10 HDCALO COc1ccc(N2CCN(c3nc(C(=O)N4CC[NH+](C)CC4)cs3)CC2)cc1 ZINC000065211502 569196367 /nfs/dbraw/zinc/19/63/67/569196367.db2.gz NFHHSVPUXRYVLC-UHFFFAOYSA-N 1 2 401.536 1.866 50 10 HDCALO CC[NH+](CC)CCNNC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000017195559 560703368 /nfs/dbraw/zinc/70/33/68/560703368.db2.gz WFSNOISFCPCPHC-SDNWHVSQSA-N 1 2 424.299 1.556 50 10 HDCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCC(=O)NC4CC4)co3)CC2)cc1 ZINC000036357291 569148784 /nfs/dbraw/zinc/14/87/84/569148784.db2.gz UVOFKQBSGDRQPA-UHFFFAOYSA-N 1 2 413.474 1.628 50 10 HDCALO COc1ccc(N2CCN(C(=O)Cn3ncc4c3nc[nH+]c4N3CCCC3)CC2)cc1 ZINC000065294977 569218620 /nfs/dbraw/zinc/21/86/20/569218620.db2.gz ABONPSSRPMUSOF-UHFFFAOYSA-N 1 2 421.505 1.784 50 10 HDCALO COC(=O)CC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)NCC[NH+]1CCOCC1 ZINC000019921397 558307190 /nfs/dbraw/zinc/30/71/90/558307190.db2.gz SDNMMDOMIZWOGW-RGEXLXHISA-N 1 2 404.442 1.287 50 10 HDCALO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)NCc3cccs3)CC2)cc1 ZINC000056997788 568822940 /nfs/dbraw/zinc/82/29/40/568822940.db2.gz RUUXOVPFUFZWIZ-UHFFFAOYSA-N 1 2 402.520 1.311 50 10 HDCALO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)NCc3ccc(F)cc3)CC2)cc1 ZINC000056997781 568822734 /nfs/dbraw/zinc/82/27/34/568822734.db2.gz QCVKVOCBIOPZSA-UHFFFAOYSA-N 1 2 414.481 1.389 50 10 HDCALO COC(=O)Cc1c(C)c2ccc(O)c(C[NH2+][C@]3(C)CCS(=O)(=O)C3)c2oc1=O ZINC000009183789 571234498 /nfs/dbraw/zinc/23/44/98/571234498.db2.gz XSSNNPKGPIWNCX-LJQANCHMSA-N 1 2 409.460 1.189 50 10 HDCALO O=[N+]([O-])c1ccccc1S(=O)(=O)N1CC[NH+](Cc2cc3c(cc2O)OCO3)CC1 ZINC000025284862 558636549 /nfs/dbraw/zinc/63/65/49/558636549.db2.gz RGMLZEAGKJFMJH-UHFFFAOYSA-N 1 2 421.431 1.536 50 10 HDCALO COC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000095101423 559079429 /nfs/dbraw/zinc/07/94/29/559079429.db2.gz JFMQMZPASRNGLJ-FQEVSTJZSA-N 1 2 423.469 1.936 50 10 HDCALO CCNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000056946216 568821741 /nfs/dbraw/zinc/82/17/41/568821741.db2.gz OHOBKQUIZQHSSM-GOSISDBHSA-N 1 2 400.479 1.404 50 10 HDCALO