smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)c(OC)c1 ZINC000022733497 523706919 /nfs/dbraw/zinc/70/69/19/523706919.db2.gz PUEZUSXEANJBAF-QFIPXVFZSA-N 1 2 425.529 2.499 50 10 IECALO COc1cccc(OC)c1C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+]1CCOCC1 ZINC000022733279 526217466 /nfs/dbraw/zinc/21/74/66/526217466.db2.gz IBBQPFYNHZSOGV-FQEVSTJZSA-N 1 2 425.529 2.499 50 10 IECALO CCNc1nc2nnc(SC[C@@H]3C[N@H+](Cc4ccccc4)CCO3)n2c(NCC)n1 ZINC000016097332 556582814 /nfs/dbraw/zinc/58/28/14/556582814.db2.gz NZCMAMUEDGOQGW-INIZCTEOSA-N 1 2 428.566 2.376 50 10 IECALO CCNc1nc2nnc(SC[C@@H]3C[N@@H+](Cc4ccccc4)CCO3)n2c(NCC)n1 ZINC000016097332 556582816 /nfs/dbraw/zinc/58/28/16/556582816.db2.gz NZCMAMUEDGOQGW-INIZCTEOSA-N 1 2 428.566 2.376 50 10 IECALO COc1ccc(N2CC[NH+](Cc3coc(=O)c(C[NH+]4CCSCC4)c3[O-])CC2)cc1 ZINC000101410551 557284038 /nfs/dbraw/zinc/28/40/38/557284038.db2.gz FHSCLNVZKUMQJQ-UHFFFAOYSA-N 1 2 431.558 2.225 50 10 IECALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NC3CCCC3)c3ccco3)CC2)cc1 ZINC000056945965 563142915 /nfs/dbraw/zinc/14/29/15/563142915.db2.gz JRUDCRLXRWHDRL-OAQYLSRUSA-N 1 2 440.544 2.327 50 10 IECALO COc1ccc(N2CCN(C(=O)Cn3ncc4c3nc[nH+]c4N3CCC(C)CC3)CC2)cc1 ZINC000065295582 569131507 /nfs/dbraw/zinc/13/15/07/569131507.db2.gz ZVVUSXROIZHUJO-UHFFFAOYSA-N 1 2 449.559 2.420 50 10 IECALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCC(C)C)c3ccco3)CC2)cc1 ZINC000056946239 569428193 /nfs/dbraw/zinc/42/81/93/569428193.db2.gz HEYLUGNKCYUQKM-HXUWFJFHSA-N 1 2 428.533 2.040 50 10 IECALO COC(=O)C1C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000057414267 569433741 /nfs/dbraw/zinc/43/37/41/569433741.db2.gz FNDCJBTUNRDJLY-JOCHJYFZSA-N 1 2 436.512 2.298 50 10 IECALO COC(=O)C1C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@H]1c1ccccc1 ZINC000057414263 569433748 /nfs/dbraw/zinc/43/37/48/569433748.db2.gz FNDCJBTUNRDJLY-QFIPXVFZSA-N 1 2 436.512 2.298 50 10 IECALO COc1ccc(CC(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc1OC ZINC000022733512 523902586 /nfs/dbraw/zinc/90/25/86/523902586.db2.gz APHYVCHRETZVKN-JOCHJYFZSA-N 1 2 439.556 2.428 50 10 IECALO COc1ccc(C(=O)c2coc3ccc(O)c(C[NH+]4CCN(S(C)(=O)=O)CC4)c23)cc1 ZINC000218503738 557203557 /nfs/dbraw/zinc/20/35/57/557203557.db2.gz SJVZSYADCXXQCB-UHFFFAOYSA-N 1 2 444.509 2.455 50 10 IECALO CCN(CC(=O)NCc1ccc(F)cc1)C(=O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000012470910 520339718 /nfs/dbraw/zinc/33/97/18/520339718.db2.gz GIFDLESOSQKUBK-UHFFFAOYSA-N 1 2 442.535 2.121 50 10 IECALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NCc2ccc3c(c2)CCN3C)cc1 ZINC000012438085 520976098 /nfs/dbraw/zinc/97/60/98/520976098.db2.gz OOPSLJZDRADOLX-HSZRJFAPSA-N 1 2 436.556 2.085 50 10 IECALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)NCc2ccc3c(c2)CCN3C)cc1 ZINC000012438085 520976111 /nfs/dbraw/zinc/97/61/11/520976111.db2.gz OOPSLJZDRADOLX-HSZRJFAPSA-N 1 2 436.556 2.085 50 10 IECALO COc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)c(OC)c1 ZINC000022733494 523708804 /nfs/dbraw/zinc/70/88/04/523708804.db2.gz PUEZUSXEANJBAF-JOCHJYFZSA-N 1 2 425.529 2.499 50 10 IECALO COc1ccc(OCC(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc1 ZINC000022733575 524931737 /nfs/dbraw/zinc/93/17/37/524931737.db2.gz LKCWHVCBZWRRLB-HSZRJFAPSA-N 1 2 425.529 2.256 50 10 IECALO COc1ccc(N2CC[NH+](CC(=O)N3CCN(Cc4ccccc4F)CC3)CC2)cc1 ZINC000024207747 557140723 /nfs/dbraw/zinc/14/07/23/557140723.db2.gz RBLHJGFLIPFZFS-UHFFFAOYSA-N 1 2 426.536 2.301 50 10 IECALO CCCCNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000056946008 569428204 /nfs/dbraw/zinc/42/82/04/569428204.db2.gz LWOTXIFIBJDEEI-HXUWFJFHSA-N 1 2 428.533 2.184 50 10 IECALO COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCC[N@H+]3Cc3ccc(C)cc3)CC2)cc1 ZINC000012434988 524415158 /nfs/dbraw/zinc/41/51/58/524415158.db2.gz KFZKPVLRSPLKCA-QHCPKHFHSA-N 1 2 436.556 2.043 50 10 IECALO COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCC[N@@H+]3Cc3ccc(C)cc3)CC2)cc1 ZINC000012434988 524415164 /nfs/dbraw/zinc/41/51/64/524415164.db2.gz KFZKPVLRSPLKCA-QHCPKHFHSA-N 1 2 436.556 2.043 50 10 IECALO O=C1C(=CNCC[NH+]2CCOCC2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 ZINC000020023477 556966088 /nfs/dbraw/zinc/96/60/88/556966088.db2.gz AIIITUFOIAXHBD-UHFFFAOYSA-N 1 2 436.537 2.157 50 10 IECALO O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCCC[NH+]1CCCCC1 ZINC000020289950 557005696 /nfs/dbraw/zinc/00/56/96/557005696.db2.gz ZBHLDVFBICFJMI-DTQAZKPQSA-N 1 2 435.322 2.381 50 10 IECALO COc1ccc(/C=C2\SC(=S)N(CC(=O)NCCCn3cc[nH+]c3)C2=O)c(OC)c1 ZINC000009420847 569532727 /nfs/dbraw/zinc/53/27/27/569532727.db2.gz IKNLZPSEVLPVAJ-YVLHZVERSA-N 1 2 446.554 2.308 50 10 IECALO CN1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3ccccn3c2=O)SC1=S ZINC000006198630 556080703 /nfs/dbraw/zinc/08/07/03/556080703.db2.gz QEBRNSHOACLTSO-KAMYIIQDSA-N 1 2 426.527 2.224 50 10 IECALO CCc1cc2c(C)cc(=O)oc2c(C[NH+]2CCN(CC(=O)N3CCCCC3)CC2)c1O ZINC000022934626 557052016 /nfs/dbraw/zinc/05/20/16/557052016.db2.gz JUWOECCQROFFDZ-UHFFFAOYSA-N 1 2 427.545 2.500 50 10 IECALO CCOC(=O)N1CC[NH+](Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)CC1 ZINC000023819897 557119047 /nfs/dbraw/zinc/11/90/47/557119047.db2.gz CUPBIDXHPSEYLD-UHFFFAOYSA-N 1 2 427.501 2.292 50 10 IECALO O=C1/C(=C\N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)SC(=S)N1C[C@H]1CCCO1 ZINC000101483285 557287931 /nfs/dbraw/zinc/28/79/31/557287931.db2.gz WQYSHHVCGHXWTG-CXDFQFJYSA-N 1 2 447.582 2.414 50 10 IECALO CCCCN1C(=O)NC(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O ZINC000103089602 557417190 /nfs/dbraw/zinc/41/71/90/557417190.db2.gz DUZRJVRGWPLIEY-YVGNARHYSA-N 1 2 444.488 2.145 50 10 IECALO CCCCN1C(=O)NC(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C1=O ZINC000103089602 557417192 /nfs/dbraw/zinc/41/71/92/557417192.db2.gz DUZRJVRGWPLIEY-YVGNARHYSA-N 1 2 444.488 2.145 50 10 IECALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCCC(C)C)c3ccco3)CC2)cc1 ZINC000056945983 569428140 /nfs/dbraw/zinc/42/81/40/569428140.db2.gz GOSVZYRXPFIFSQ-NRFANRHFSA-N 1 2 442.560 2.430 50 10 IECALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCC(C)C)c3ccco3)CC2)cc1 ZINC000056946238 569428184 /nfs/dbraw/zinc/42/81/84/569428184.db2.gz HEYLUGNKCYUQKM-FQEVSTJZSA-N 1 2 428.533 2.040 50 10 IECALO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3cc(Cl)ccc3OC)CC2)cc1 ZINC000056997814 569428803 /nfs/dbraw/zinc/42/88/03/569428803.db2.gz KMSUDAQFGOCSES-UHFFFAOYSA-N 1 2 446.935 2.234 50 10 IECALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCC(=O)NC4CCCC4)co3)CC2)cc1 ZINC000056949821 563143037 /nfs/dbraw/zinc/14/30/37/563143037.db2.gz ORBWYSJPXDEUKA-UHFFFAOYSA-N 1 2 441.528 2.408 50 10 IECALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCC(=O)NCC(C)C)co3)CC2)cc1 ZINC000036367147 569087152 /nfs/dbraw/zinc/08/71/52/569087152.db2.gz HQDJTOVHCAGBHL-UHFFFAOYSA-N 1 2 429.517 2.122 50 10 IECALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCCC(C)C)c3ccco3)CC2)cc1 ZINC000056945994 569428156 /nfs/dbraw/zinc/42/81/56/569428156.db2.gz GOSVZYRXPFIFSQ-OAQYLSRUSA-N 1 2 442.560 2.430 50 10 IECALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCC(=O)N4CCCCC4)co3)CC2)cc1 ZINC000056949777 569428340 /nfs/dbraw/zinc/42/83/40/569428340.db2.gz PBHAYZWNWBNETI-UHFFFAOYSA-N 1 2 441.528 2.362 50 10 IECALO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3ccccc3SC)CC2)cc1 ZINC000056997790 569428801 /nfs/dbraw/zinc/42/88/01/569428801.db2.gz DZDDLEAPODBIBZ-UHFFFAOYSA-N 1 2 428.558 2.294 50 10 IECALO COc1ccc(N2CC[NH+](CCNS(=O)(=O)c3ccc(OC)c(Cl)c3)CC2)cc1 ZINC000056997546 569428844 /nfs/dbraw/zinc/42/88/44/569428844.db2.gz BHSAEILRWQRLPH-UHFFFAOYSA-N 1 2 439.965 2.458 50 10 IECALO COC(=O)c1ccc(/C=C2\SC(=S)N(CC(=O)NCCCn3cc[nH+]c3)C2=O)cc1 ZINC000009187674 569510415 /nfs/dbraw/zinc/51/04/15/569510415.db2.gz MZFDCBJLFAYTHD-WJDWOHSUSA-N 1 2 444.538 2.077 50 10 IECALO COc1ccc(OC)c(/C=C2\SC(=S)N(CC(=O)NCCCn3cc[nH+]c3)C2=O)c1 ZINC000009421114 569532756 /nfs/dbraw/zinc/53/27/56/569532756.db2.gz BLZGUNRBQGRXBI-BOPFTXTBSA-N 1 2 446.554 2.308 50 10 IECALO CN(C)c1ccc(CNc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])cc1 ZINC000012554435 522215808 /nfs/dbraw/zinc/21/58/08/522215808.db2.gz CRIIZKXLDBFDEO-UHFFFAOYSA-N 1 2 433.534 2.209 50 10 IECALO COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCC[N@H+]3Cc3ccc(C)cc3)CC2)cc1 ZINC000012434989 524412376 /nfs/dbraw/zinc/41/23/76/524412376.db2.gz KFZKPVLRSPLKCA-HSZRJFAPSA-N 1 2 436.556 2.043 50 10 IECALO COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCC[N@@H+]3Cc3ccc(C)cc3)CC2)cc1 ZINC000012434989 524412385 /nfs/dbraw/zinc/41/23/85/524412385.db2.gz KFZKPVLRSPLKCA-HSZRJFAPSA-N 1 2 436.556 2.043 50 10 IECALO Nc1c(N2CC[NH+](CCO)CC2)cc(NCc2ccco2)c2c1C(=O)c1ccccc1C2=O ZINC000020573641 527434966 /nfs/dbraw/zinc/43/49/66/527434966.db2.gz QTKOHKMYLQTQRL-UHFFFAOYSA-N 1 2 446.507 2.364 50 10 IECALO COc1ccc2cc(/C=C3/SC(=S)N(CCC[NH+]4CCOCC4)C3=O)c(=O)[nH]c2c1 ZINC000013688698 556278386 /nfs/dbraw/zinc/27/83/86/556278386.db2.gz NNXOTIULISFCND-LDADJPATSA-N 1 2 445.566 2.460 50 10 IECALO CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022999042 556841480 /nfs/dbraw/zinc/84/14/80/556841480.db2.gz HSYQDKZVUXSZLQ-QFIPXVFZSA-N 1 2 441.551 2.007 50 10 IECALO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(c4ccc(OC)c(OC)c4)C3=O)CC2)cc1 ZINC000025480278 557211938 /nfs/dbraw/zinc/21/19/38/557211938.db2.gz YIPSGRUNNLXBMW-IBGZPJMESA-N 1 2 425.485 2.167 50 10 IECALO COc1cccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)c1OC ZINC000023857335 557376695 /nfs/dbraw/zinc/37/66/95/557376695.db2.gz XVKAXKKQEWRJPW-NRFANRHFSA-N 1 2 425.529 2.499 50 10 IECALO COc1ccc(N2CC[NH+](Cc3cccn3-c3nnc(N4CCOCC4)s3)CC2)cc1 ZINC000015728202 568813058 /nfs/dbraw/zinc/81/30/58/568813058.db2.gz OWGASOHWEBZPLA-UHFFFAOYSA-N 1 2 440.573 2.496 50 10 IECALO CN(C)S(=O)(=O)N1CC[NH+](Cc2c(O)ccc3c(-c4ccccc4)cc(=O)oc32)CC1 ZINC000095473162 569372375 /nfs/dbraw/zinc/37/23/75/569372375.db2.gz YLWMXGAONCASPE-UHFFFAOYSA-N 1 2 443.525 2.090 50 10 biogenic IECALO CCCCNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000056946006 569428158 /nfs/dbraw/zinc/42/81/58/569428158.db2.gz LWOTXIFIBJDEEI-FQEVSTJZSA-N 1 2 428.533 2.184 50 10 IECALO CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)C[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000012606085 522173512 /nfs/dbraw/zinc/17/35/12/522173512.db2.gz OIYVOTJPLPSSSE-HSZRJFAPSA-N 1 2 437.588 2.477 50 10 IECALO COc1cccc(OC)c1C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCOCC1 ZINC000022733276 526217388 /nfs/dbraw/zinc/21/73/88/526217388.db2.gz IBBQPFYNHZSOGV-HXUWFJFHSA-N 1 2 425.529 2.499 50 10 IECALO CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022999039 556841542 /nfs/dbraw/zinc/84/15/42/556841542.db2.gz HSYQDKZVUXSZLQ-JOCHJYFZSA-N 1 2 441.551 2.007 50 10 IECALO COc1cccc(C(=O)c2coc3ccc(O)c(C[NH+]4CCN(S(C)(=O)=O)CC4)c23)c1 ZINC000604418479 557250311 /nfs/dbraw/zinc/25/03/11/557250311.db2.gz XAAUNVGCWCKFKJ-UHFFFAOYSA-N 1 2 444.509 2.455 50 10 IECALO COc1cccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)c1OC ZINC000023857333 557376618 /nfs/dbraw/zinc/37/66/18/557376618.db2.gz XVKAXKKQEWRJPW-OAQYLSRUSA-N 1 2 425.529 2.499 50 10 IECALO COc1ccc(/C=C2\SC(=S)N(CCC(=O)OCC[NH+]3CCOCC3)C2=O)cc1 ZINC000008735640 569472647 /nfs/dbraw/zinc/47/26/47/569472647.db2.gz KZQIOXGKRZMMED-VKAVYKQESA-N 1 2 436.555 2.162 50 10 IECALO C[C@@H](C(=O)NCCc1c[nH+]c[nH]1)N1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S ZINC000009187717 569510360 /nfs/dbraw/zinc/51/03/60/569510360.db2.gz HNBNKCCGYPDGQT-FQKZPNAISA-N 1 2 430.511 2.087 50 10 IECALO C[C@@H](C(=O)NCCc1c[nH]c[nH+]1)N1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S ZINC000009187717 569510361 /nfs/dbraw/zinc/51/03/61/569510361.db2.gz HNBNKCCGYPDGQT-FQKZPNAISA-N 1 2 430.511 2.087 50 10 IECALO COc1ccc(N2CCN(c3[nH+]cnc4c3cnn4CCNC(=O)c3ccco3)CC2)cc1 ZINC000011666015 536703454 /nfs/dbraw/zinc/70/34/54/536703454.db2.gz TVNMSNAKXAYQCQ-UHFFFAOYSA-N 1 2 447.499 2.185 50 10 IECALO COc1ccc(N2CCN(C(=O)c3ccc(SCC[NH+]4CCOCC4)nc3)CC2)cc1 ZINC000033274481 556558543 /nfs/dbraw/zinc/55/85/43/556558543.db2.gz KVBUBOXMSDRPQV-UHFFFAOYSA-N 1 2 442.585 2.477 50 10 IECALO C[C@@H](C(=O)NCCc1c[nH+]c[nH]1)N1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S ZINC000033582683 557413917 /nfs/dbraw/zinc/41/39/17/557413917.db2.gz HNBNKCCGYPDGQT-JRUYLCMPSA-N 1 2 430.511 2.087 50 10 IECALO C[C@@H](C(=O)NCCc1c[nH]c[nH+]1)N1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S ZINC000033582683 557413920 /nfs/dbraw/zinc/41/39/20/557413920.db2.gz HNBNKCCGYPDGQT-JRUYLCMPSA-N 1 2 430.511 2.087 50 10 IECALO C[C@H](C(=O)NCCc1c[nH+]c[nH]1)N1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S ZINC000033582685 557413976 /nfs/dbraw/zinc/41/39/76/557413976.db2.gz HNBNKCCGYPDGQT-PFJSLNBISA-N 1 2 430.511 2.087 50 10 IECALO C[C@H](C(=O)NCCc1c[nH]c[nH+]1)N1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S ZINC000033582685 557413978 /nfs/dbraw/zinc/41/39/78/557413978.db2.gz HNBNKCCGYPDGQT-PFJSLNBISA-N 1 2 430.511 2.087 50 10 IECALO COc1ccc(N2CC[NH+](CC(=O)N3CCc4cc(OC)c(OC)cc4C3)CC2)cc1 ZINC000057111282 569429534 /nfs/dbraw/zinc/42/95/34/569429534.db2.gz WAQOUWGZPHCSKC-UHFFFAOYSA-N 1 2 425.529 2.419 50 10 IECALO CN1C(=O)/C(=C\c2c(NCCCn3cc[nH+]c3)nc3ccccn3c2=O)SC1=S ZINC000033933367 556742829 /nfs/dbraw/zinc/74/28/29/556742829.db2.gz QEBRNSHOACLTSO-SDNWHVSQSA-N 1 2 426.527 2.224 50 10 IECALO COc1cccc(N2C(=O)NC(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)c1 ZINC000019996798 556957372 /nfs/dbraw/zinc/95/73/72/556957372.db2.gz GJGMCIAMGIIZOL-QNGOZBTKSA-N 1 2 434.496 2.416 50 10 IECALO CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000100119079 557241438 /nfs/dbraw/zinc/24/14/38/557241438.db2.gz LTWRYPVZOXYTGW-NRFANRHFSA-N 1 2 437.496 2.326 50 10 IECALO CCCCN1C(=O)NC(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O ZINC000103089606 557417334 /nfs/dbraw/zinc/41/73/34/557417334.db2.gz DUZRJVRGWPLIEY-IPJDOKCGSA-N 1 2 444.488 2.145 50 10 IECALO CCCCN1C(=O)NC(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C1=O ZINC000103089606 557417339 /nfs/dbraw/zinc/41/73/39/557417339.db2.gz DUZRJVRGWPLIEY-IPJDOKCGSA-N 1 2 444.488 2.145 50 10 IECALO COc1ccc(N2CCN(C(=O)Cn3ncc4c3nc[nH+]c4N3CCCCC3)CC2)cc1 ZINC000065295055 569131372 /nfs/dbraw/zinc/13/13/72/569131372.db2.gz BKJGBWQHACYMLQ-UHFFFAOYSA-N 1 2 435.532 2.174 50 10 IECALO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3cc(C)nc4ccccc43)CC2)cc1 ZINC000056997807 569428793 /nfs/dbraw/zinc/42/87/93/569428793.db2.gz QPFCVYBHMVDTMN-UHFFFAOYSA-N 1 2 447.539 2.429 50 10 IECALO COc1ccccc1OCC(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+]1CCOCC1 ZINC000022733572 524662017 /nfs/dbraw/zinc/66/20/17/524662017.db2.gz MTDSVJYVDOOLFK-NRFANRHFSA-N 1 2 425.529 2.256 50 10 IECALO COc1ccc(N2CC[NH+](CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CC2)cc1 ZINC000014195331 536694776 /nfs/dbraw/zinc/69/47/76/536694776.db2.gz KVDFGDPNCQZKGL-UHFFFAOYSA-N 1 2 435.528 2.254 50 10 IECALO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000018325096 556689708 /nfs/dbraw/zinc/68/97/08/556689708.db2.gz LTWRYPVZOXYTGW-OAQYLSRUSA-N 1 2 437.496 2.326 50 10 IECALO O=C1/C(=C\N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)SC(=S)N1C[C@@H]1CCCO1 ZINC000101483283 557287962 /nfs/dbraw/zinc/28/79/62/557287962.db2.gz WQYSHHVCGHXWTG-HUCUOGIVSA-N 1 2 447.582 2.414 50 10 IECALO C[C@H](C(=O)NCCCn1cc[nH+]c1)N1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000009187696 569510381 /nfs/dbraw/zinc/51/03/81/569510381.db2.gz ULZLEXGOAVWUNV-OMJMQIJPSA-N 1 2 444.538 2.408 50 10 IECALO C[C@H](C(=O)NCCc1c[nH+]c[nH]1)N1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S ZINC000009187718 569510412 /nfs/dbraw/zinc/51/04/12/569510412.db2.gz HNBNKCCGYPDGQT-CRZGJZTJSA-N 1 2 430.511 2.087 50 10 IECALO C[C@H](C(=O)NCCc1c[nH]c[nH+]1)N1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S ZINC000009187718 569510413 /nfs/dbraw/zinc/51/04/13/569510413.db2.gz HNBNKCCGYPDGQT-CRZGJZTJSA-N 1 2 430.511 2.087 50 10 IECALO COc1cc(OC)cc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)c1 ZINC000022733201 522854009 /nfs/dbraw/zinc/85/40/09/522854009.db2.gz GOXONKQBSCUECZ-HSZRJFAPSA-N 1 2 425.529 2.499 50 10 IECALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)NC(C)(C)C)CC2)cc1 ZINC000022698821 524427078 /nfs/dbraw/zinc/42/70/78/524427078.db2.gz OFUPLJMZYZKQAR-UHFFFAOYSA-N 1 2 442.560 2.102 50 10 IECALO COc1ccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc1 ZINC000022733578 524933000 /nfs/dbraw/zinc/93/30/00/524933000.db2.gz LKCWHVCBZWRRLB-QHCPKHFHSA-N 1 2 425.529 2.256 50 10 IECALO C[C@@H](O)C[NH2+]Cc1cc(I)cc(I)c1O ZINC000048277696 556524459 /nfs/dbraw/zinc/52/44/59/556524459.db2.gz FMBMCGIWOXEDFS-ZCFIWIBFSA-N 1 2 433.027 2.072 50 10 IECALO C[C@H](O)C[NH2+]Cc1cc(I)cc(I)c1O ZINC000048277694 556524563 /nfs/dbraw/zinc/52/45/63/556524563.db2.gz FMBMCGIWOXEDFS-LURJTMIESA-N 1 2 433.027 2.072 50 10 IECALO CCNc1nc2nnc(SC[C@H]3C[N@H+](Cc4ccccc4)CCO3)n2c(NCC)n1 ZINC000016097334 556582700 /nfs/dbraw/zinc/58/27/00/556582700.db2.gz NZCMAMUEDGOQGW-MRXNPFEDSA-N 1 2 428.566 2.376 50 10 IECALO CCNc1nc2nnc(SC[C@H]3C[N@@H+](Cc4ccccc4)CCO3)n2c(NCC)n1 ZINC000016097334 556582701 /nfs/dbraw/zinc/58/27/01/556582701.db2.gz NZCMAMUEDGOQGW-MRXNPFEDSA-N 1 2 428.566 2.376 50 10 IECALO CCCC1=NN(c2ccc(F)cc2)C(=O)C1=CNCC[NH+]1CCN(C(=S)NCC)CC1 ZINC000096602834 557203768 /nfs/dbraw/zinc/20/37/68/557203768.db2.gz HWYSJKWJBBJKSX-KNTRCKAVSA-N 1 2 446.596 2.314 50 10 IECALO C[C@@H](C(=O)NCCCn1cc[nH+]c1)N1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000009187695 569510421 /nfs/dbraw/zinc/51/04/21/569510421.db2.gz ULZLEXGOAVWUNV-NWRYFCBHSA-N 1 2 444.538 2.408 50 10 IECALO COc1cc(OC)cc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)c1 ZINC000022733204 522852619 /nfs/dbraw/zinc/85/26/19/522852619.db2.gz GOXONKQBSCUECZ-QHCPKHFHSA-N 1 2 425.529 2.499 50 10 IECALO COc1ccccc1OCC(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCOCC1 ZINC000022733569 524662646 /nfs/dbraw/zinc/66/26/46/524662646.db2.gz MTDSVJYVDOOLFK-OAQYLSRUSA-N 1 2 425.529 2.256 50 10 IECALO O=C(c1cc2ccccc2c(C[NH+]2CCN(c3ncccn3)CC2)c1O)N1CCOCC1 ZINC000013126227 526639419 /nfs/dbraw/zinc/63/94/19/526639419.db2.gz ZECRJFFNQWTASL-UHFFFAOYSA-N 1 2 433.512 2.130 50 10 IECALO COc1ccc(N2CC[NH+](Cc3nc(-c4ccc(N5CCOCC5)nc4)no3)CC2)cc1 ZINC000065216335 569116982 /nfs/dbraw/zinc/11/69/82/569116982.db2.gz JPYBDNKEFWNHSD-UHFFFAOYSA-N 1 2 436.516 2.299 50 10 IECALO COc1ccc(/C=C2\SC(=S)N(CC(=O)NCCCn3cc[nH+]c3)C2=O)cc1OC ZINC000009187683 569510365 /nfs/dbraw/zinc/51/03/65/569510365.db2.gz KXZIECUCOQETSV-BOPFTXTBSA-N 1 2 446.554 2.308 50 10 IECALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2ccc3c(c2)CCN3C)cc1 ZINC000012438083 520976401 /nfs/dbraw/zinc/97/64/01/520976401.db2.gz OOPSLJZDRADOLX-QHCPKHFHSA-N 1 2 436.556 2.085 50 10 IECALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2ccc3c(c2)CCN3C)cc1 ZINC000012438083 520976406 /nfs/dbraw/zinc/97/64/06/520976406.db2.gz OOPSLJZDRADOLX-QHCPKHFHSA-N 1 2 436.556 2.085 50 10 IECALO CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)C[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000012606083 522171856 /nfs/dbraw/zinc/17/18/56/522171856.db2.gz OIYVOTJPLPSSSE-QHCPKHFHSA-N 1 2 437.588 2.477 50 10 IECALO COc1ccc(CC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc1OC ZINC000022733514 523901232 /nfs/dbraw/zinc/90/12/32/523901232.db2.gz APHYVCHRETZVKN-QFIPXVFZSA-N 1 2 439.556 2.428 50 10 IECALO COc1ccc(N2C(=O)NC(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000019998190 556957489 /nfs/dbraw/zinc/95/74/89/556957489.db2.gz PVRGPWWVYBHVDV-QNGOZBTKSA-N 1 2 434.496 2.416 50 10 IECALO COc1ccc(N2CCN(c3[nH+]cnc4c3cnn4CCNC(=O)CC(C)C)CC2)cc1 ZINC000011665900 557294206 /nfs/dbraw/zinc/29/42/06/557294206.db2.gz PCIFZJRWXBDORW-UHFFFAOYSA-N 1 2 437.548 2.324 50 10 IECALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NC3CCCC3)c3ccco3)CC2)cc1 ZINC000056945963 563142945 /nfs/dbraw/zinc/14/29/45/563142945.db2.gz JRUDCRLXRWHDRL-NRFANRHFSA-N 1 2 440.544 2.327 50 10 IECALO O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)ccc21 ZINC000036370522 569088649 /nfs/dbraw/zinc/08/86/49/569088649.db2.gz SPBWALKUCPSXKO-UHFFFAOYSA-N 1 2 433.489 2.368 50 10 IECALO O=C1C(=CNCC[NH+]2CCOCC2)C(C(F)(F)F)=NN1c1nc2ccccc2s1 ZINC000019360016 569319054 /nfs/dbraw/zinc/31/90/54/569319054.db2.gz VPYXGWPEJSDSCV-VAWYXSNFSA-N 1 2 425.436 2.367 50 10 IECALO COc1ccccc1N1C(=O)NC(=O)C(=CNC2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000019994713 556957158 /nfs/dbraw/zinc/95/71/58/556957158.db2.gz NAHHIUHCXWMYMH-CYVLTUHYSA-N 1 2 434.496 2.416 50 10 IECALO COc1ccc(N2CCN(c3[nH+]cnc4c3cnn4CCNC(=O)C3CCCC3)CC2)cc1 ZINC000011665919 557293750 /nfs/dbraw/zinc/29/37/50/557293750.db2.gz PRSTWVDCDFDYRW-UHFFFAOYSA-N 1 2 449.559 2.468 50 10 IECALO CCc1[nH+]c2ccccc2n1CC(=O)OCC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000025007771 557831422 /nfs/dbraw/zinc/83/14/22/557831422.db2.gz HSOBCKQUROESSO-UHFFFAOYSA-N 1 2 436.512 2.499 50 10 IECALO COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(c4ccc(OC)c(OC)c4)C3=O)CC2)cc1 ZINC000002662421 132256047 /nfs/dbraw/zinc/25/60/47/132256047.db2.gz YIPSGRUNNLXBMW-LJQANCHMSA-N 1 2 425.485 2.167 50 10 IECALO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3ccc(F)c(Cl)c3)CC2)cc1 ZINC000056997792 569428783 /nfs/dbraw/zinc/42/87/83/569428783.db2.gz AWRFEYRHADXVKC-UHFFFAOYSA-N 1 2 434.899 2.365 50 10 IECALO