smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCC)cc(=O)c34)OC(=O)[C@@H](N)CCCC[NH3+])cccc2o1 ZINC000003914388 561684461 /nfs/dbraw/zinc/68/44/61/561684461.db2.gz NGJJDHCBOKNREV-FQEVSTJZSA-N 1 0 652.653 3.079 10 0 investigational KGAERO O=c1n(CCCC2CCCC2)nnn1-c1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1 ZINC000003919992 561685619 /nfs/dbraw/zinc/68/56/19/561685619.db2.gz GCRTUWDFTYDUFB-LJAQVGFWSA-N 1 0 591.738 3.461 10 0 KGAERO O=C1[C@@H]2[C@@H]3C[C@@H](C[C@H]3O)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1C[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000003951159 552423606 /nfs/dbraw/zinc/42/36/06/552423606.db2.gz JVTNTCYRWHASTQ-IYPUAYAFSA-N 1 0 508.688 3.227 10 0 in-vitro KGAERO O=C1[C@@H]2[C@@H]3C[C@@H](C[C@@H]3O)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1C[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000003951160 552423519 /nfs/dbraw/zinc/42/35/19/552423519.db2.gz JVTNTCYRWHASTQ-KBICSIMZSA-N 1 0 508.688 3.227 10 0 in-vitro KGAERO COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCC[NH+]2CCC(c3ccccn3)CC2)C(=O)N1 ZINC000003985508 561692759 /nfs/dbraw/zinc/69/27/59/561692759.db2.gz FFXFCSQUTLDLAR-VWLOTQADSA-N 1 0 557.598 3.479 10 0 KGAERO CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCC)cc(=O)c34)OC(=O)[C@H](N)CCCC[NH3+])cccc2o1 ZINC000004215474 561694372 /nfs/dbraw/zinc/69/43/72/561694372.db2.gz NGJJDHCBOKNREV-HXUWFJFHSA-N 1 0 652.653 3.079 10 0 in-man KGAERO CC(C)(C)NC(=O)CN(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000006074303 561702411 /nfs/dbraw/zinc/70/24/11/561702411.db2.gz YYVCSTQMHUYFGD-UHFFFAOYSA-N 1 0 524.069 3.401 10 0 KGAERO CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000008214808 552984825 /nfs/dbraw/zinc/98/48/25/552984825.db2.gz USZYSDMBJDPRIF-UNJNAYKCSA-N 1 0 811.878 3.158 10 0 KGAERO CC1CC[NH+](CCCNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(F)cc2)CC1 ZINC000009831438 553309539 /nfs/dbraw/zinc/30/95/39/553309539.db2.gz SCIJKRFDHYLVKQ-UHFFFAOYSA-N 1 0 504.610 3.402 10 0 KGAERO CC1CC[NH+](CCCNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3CCc2ccccc2)CC1 ZINC000009831562 553309795 /nfs/dbraw/zinc/30/97/95/553309795.db2.gz FVOXBQKROOVPQL-UHFFFAOYSA-N 1 0 500.647 3.458 10 0 KGAERO COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)[N@@H+](C3C4CC5CC(C4)CC3C5)C2)cc1 ZINC000012457390 553367058 /nfs/dbraw/zinc/36/70/58/553367058.db2.gz LKCGXUCXTGLVCU-FXGAKHIGSA-N 1 0 504.718 3.358 10 0 KGAERO COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@H]3CCS(=O)(=O)C3)[N@@H+](C3C4CC5CC(C4)CC3C5)C2)cc1 ZINC000012457392 553367099 /nfs/dbraw/zinc/36/70/99/553367099.db2.gz LKCGXUCXTGLVCU-DSDNOGJTSA-N 1 0 504.718 3.358 10 0 KGAERO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccccn2)on1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000012482294 553375719 /nfs/dbraw/zinc/37/57/19/553375719.db2.gz DBKPDLLBLWIVNN-PMACEKPBSA-N 1 0 500.603 3.402 10 0 biogenic KGAERO COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1Oc1nnnn1-c1ccccc1 ZINC000013729724 553487159 /nfs/dbraw/zinc/48/71/59/553487159.db2.gz FUAXWABSHGZGRQ-UHFFFAOYSA-N 1 0 501.576 3.321 10 0 KGAERO C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1 ZINC000014960423 553522606 /nfs/dbraw/zinc/52/26/06/553522606.db2.gz VPNIQGRFZCTBEZ-SPTGULJVSA-N 1 0 578.735 3.027 10 0 in-vitro KGAERO O=C(CC[C@H]1C[N@H+](Cc2ccccn2)CC[C@H]1N1CCOCC1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000020138061 553593802 /nfs/dbraw/zinc/59/38/02/553593802.db2.gz VYQQMGYZALIEPF-JOENYRRRSA-N 1 0 517.718 3.242 10 0 KGAERO COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC[N@H+](C)CCN(C)C)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000022448680 561759257 /nfs/dbraw/zinc/75/92/57/561759257.db2.gz KLCCMMSKRMSMKI-QVNMXXJYSA-N 1 0 512.603 3.040 10 0 investigational KGAERO CC(C)Cn1c2[nH]c(CCN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)nc2c(=O)n(C)c1=O ZINC000022463231 561759461 /nfs/dbraw/zinc/75/94/61/561759461.db2.gz OEHQNUNEMMXGRU-UHFFFAOYSA-N 1 0 500.647 3.029 10 0 in-man KGAERO CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@@H+]1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 ZINC000026151506 561767696 /nfs/dbraw/zinc/76/76/96/561767696.db2.gz QWAXKHKRTORLEM-JCGRDUAUSA-N 1 0 670.855 3.092 10 0 in-vitro KGAERO NC(=[NH2+])NCCC[C@H]1NC(=O)N([C@H](CC2CCCCC2)C(=O)N2CCC3(C=Cc4ccccc43)CC2)C1=O ZINC000026270447 553818269 /nfs/dbraw/zinc/81/82/69/553818269.db2.gz IWWFHDRZZLWBNU-DNQXCXABSA-N 1 0 520.678 3.096 10 0 KGAERO Cc1cc(-c2cccc(NS(C)(=O)=O)c2)cc2nnc(Nc3ccc(S(=O)(=O)NCC[NH+]4CCCC4)cc3)nc12 ZINC000028702782 561947305 /nfs/dbraw/zinc/94/73/05/561947305.db2.gz VTSREOCPHUZXLM-UHFFFAOYSA-N 1 0 581.724 3.489 10 0 KGAERO CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000038141343 562063137 /nfs/dbraw/zinc/06/31/37/562063137.db2.gz IOVCGYYDWVJLJJ-UHFFFAOYSA-N 1 0 535.688 3.357 10 0 KGAERO CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1C[NH+]1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000040424212 562076437 /nfs/dbraw/zinc/07/64/37/562076437.db2.gz ZTAVAPSIWBETQP-FQEVSTJZSA-N 1 0 525.502 3.427 10 0 KGAERO Cc1cc(N2CC[NH+](CCO)CC2)cc2nc(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000043052567 562645080 /nfs/dbraw/zinc/64/50/80/562645080.db2.gz IHQMLJBDDJVMHI-HSZRJFAPSA-N 1 0 523.037 3.140 10 0 KGAERO CC(C)(C)C(=O)OC[C@H]1O[C@H]([NH3+])[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C ZINC000044608698 554302475 /nfs/dbraw/zinc/30/24/75/554302475.db2.gz IPRZVEFFDTWBGV-ICUGJSFKSA-N 1 0 515.644 3.133 10 0 KGAERO COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccc(Cl)cc43)[C@H](C[NH+]3CCCC3)C2)c(Br)c1OC ZINC000049898823 562692870 /nfs/dbraw/zinc/69/28/70/562692870.db2.gz RUEIMHUOBMTXSJ-GOSISDBHSA-N 1 0 657.971 3.025 10 0 KGAERO COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccc(Cl)cc43)[C@@H](C[NH+]3CCCC3)C2)c(Br)c1OC ZINC000049898824 562692859 /nfs/dbraw/zinc/69/28/59/562692859.db2.gz RUEIMHUOBMTXSJ-SFHVURJKSA-N 1 0 657.971 3.025 10 0 KGAERO O=C1[C@@H]2[C@H]3C[C@H](C[C@H]3O)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1C[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000077300582 553660615 /nfs/dbraw/zinc/66/06/15/553660615.db2.gz JVTNTCYRWHASTQ-FTGWVTSLSA-N 1 0 508.688 3.227 10 0 in-vitro KGAERO C[NH2+][C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc32)cc1)C(=O)N1CCN(c2ccccc2)CC1 ZINC000077301226 553661064 /nfs/dbraw/zinc/66/10/64/553661064.db2.gz NXMWYNHVTRXLKA-MHZLTWQESA-N 1 0 530.650 3.482 10 0 in-vitro KGAERO COC(=O)[C@@H]1O[C@H]([n+]2cc3n(c2C)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000077312558 553663643 /nfs/dbraw/zinc/66/36/43/553663643.db2.gz FSMHCPZLWCTJMW-RLXMVLCYSA-N 1 0 643.044 3.082 10 0 in-vitro KGAERO CC(C)[NH2+]CCCn1c(Sc2ccc3c(c2I)OCO3)nc2c1ncnc2N ZINC000077312686 553663929 /nfs/dbraw/zinc/66/39/29/553663929.db2.gz ISNXXKIVVRMYNP-UHFFFAOYSA-N 1 0 512.377 3.281 10 0 in-vitro KGAERO [NH3+][C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1 ZINC000095605533 553705635 /nfs/dbraw/zinc/70/56/35/553705635.db2.gz NKOSKXJRVWVXRI-JTQLQIEISA-N 1 0 511.097 3.256 10 0 in-vitro KGAERO CC(C)(NC(=O)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H](O5)C1=O)c1nc(-c2ccccc2)no1 ZINC000100378061 562806907 /nfs/dbraw/zinc/80/69/07/562806907.db2.gz AXQACEQYCPKDMV-RZAWKFBISA-N 1 0 570.646 3.480 10 0 fda KGAERO CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)NCC[N@@H+]4CCCC[C@@H]4C)C3)c21 ZINC000101328943 554729913 /nfs/dbraw/zinc/72/99/13/554729913.db2.gz QOLMIFYUIJDNPF-ICSRJNTNSA-N 1 0 569.566 3.140 10 0 KGAERO CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCC[N@@H+]4CCCC[C@@H]4C)C3)c21 ZINC000101328946 554730202 /nfs/dbraw/zinc/73/02/02/554730202.db2.gz QOLMIFYUIJDNPF-AZUAARDMSA-N 1 0 569.566 3.140 10 0 KGAERO CCC[NH+](CCC)CCCNC(=O)Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O ZINC000101334742 554734143 /nfs/dbraw/zinc/73/41/43/554734143.db2.gz SWOITCWXGPTGPR-UHFFFAOYSA-N 1 0 585.746 3.280 10 0 KGAERO COc1ccccc1N1CCN([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)N2CCC[C@H]2CO)CC1 ZINC000102709775 555016097 /nfs/dbraw/zinc/01/60/97/555016097.db2.gz CZIHJXCCUVBUES-HZFUHODCSA-N 1 0 520.718 3.471 10 0 KGAERO O=C1[C@@H]2[C@H]3C[C@H](C[C@@H]3O)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1C[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000103569675 555450773 /nfs/dbraw/zinc/45/07/73/555450773.db2.gz JVTNTCYRWHASTQ-XDMDFPLWSA-N 1 0 508.688 3.227 10 0 in-vitro KGAERO Cc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)[N@@H+](CC4CCOCC4)C[C@@H]2C)C3(C)C)n1 ZINC000140050809 571454719 /nfs/dbraw/zinc/45/47/19/571454719.db2.gz DKXZBPBWIGORKP-CVEARBPZSA-N 1 0 500.623 3.383 10 0 KGAERO C[NH+](C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169691291 562865172 /nfs/dbraw/zinc/86/51/72/562865172.db2.gz UVGGPIRYERVAFM-VVDZRIMGSA-N 1 0 535.472 3.093 10 0 KGAERO CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 ZINC000208050736 571573483 /nfs/dbraw/zinc/57/34/83/571573483.db2.gz OZVBMTJYIDMWIL-PITISJKFSA-N 1 0 654.606 3.193 10 0 KGAERO COc1ncc(-c2nc(N3CCOCC3)nc3c(C[NH+]4CCC(C(C)(C)O)CC4)cc(F)cc23)cc1NS(C)(=O)=O ZINC000230454578 572186493 /nfs/dbraw/zinc/18/64/93/572186493.db2.gz NVWKNQGHVMMAJW-UHFFFAOYSA-N 1 0 588.706 3.031 10 0 KGAERO CCCC[N@H+](C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000245234859 562881394 /nfs/dbraw/zinc/88/13/94/562881394.db2.gz FEGXOTHIJLNQEW-HTZNBPGLSA-N 1 0 552.716 3.211 10 0 KGAERO CCCC[N@H+](C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1C ZINC000245234860 562881400 /nfs/dbraw/zinc/88/14/00/562881400.db2.gz FEGXOTHIJLNQEW-PYZHEIBSSA-N 1 0 552.716 3.211 10 0 KGAERO CCCC[N@H+](C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1C ZINC000245234861 562881391 /nfs/dbraw/zinc/88/13/91/562881391.db2.gz FEGXOTHIJLNQEW-RGKXKNHMSA-N 1 0 552.716 3.211 10 0 KGAERO CCCC[N@H+](C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1C ZINC000245234862 562881387 /nfs/dbraw/zinc/88/13/87/562881387.db2.gz FEGXOTHIJLNQEW-RMDNESRASA-N 1 0 552.716 3.211 10 0 KGAERO CC[C@@H]1CCCC[N@@H+]1CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245235252 562881425 /nfs/dbraw/zinc/88/14/25/562881425.db2.gz IOLLNFYPCYTQBG-CHICJNGSSA-N 1 0 564.727 3.498 10 0 KGAERO CC[C@@H]1CCCC[N@@H+]1CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245235254 562881413 /nfs/dbraw/zinc/88/14/13/562881413.db2.gz IOLLNFYPCYTQBG-DMCJDDSDSA-N 1 0 564.727 3.498 10 0 KGAERO CC[C@@H]1CCCC[N@@H+]1CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245235257 562881445 /nfs/dbraw/zinc/88/14/45/562881445.db2.gz IOLLNFYPCYTQBG-VHZWKUNQSA-N 1 0 564.727 3.498 10 0 KGAERO CC[C@@H]1CCCC[N@@H+]1CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245235260 562881442 /nfs/dbraw/zinc/88/14/42/562881442.db2.gz IOLLNFYPCYTQBG-ZHAHPMEFSA-N 1 0 564.727 3.498 10 0 KGAERO CC[NH+](CC)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cc(C)cc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245235804 562881422 /nfs/dbraw/zinc/88/14/22/562881422.db2.gz NYKHOKYMCTYWAW-IUMDFAGCSA-N 1 0 522.690 3.183 10 0 KGAERO CC[NH+](CC)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cc(C)cc(C)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245235805 562881440 /nfs/dbraw/zinc/88/14/40/562881440.db2.gz NYKHOKYMCTYWAW-LKVPNWEUSA-N 1 0 522.690 3.183 10 0 KGAERO CC[NH+](CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cc(C)cc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245235806 562881428 /nfs/dbraw/zinc/88/14/28/562881428.db2.gz NYKHOKYMCTYWAW-PWVMNMNYSA-N 1 0 522.690 3.183 10 0 KGAERO CC[NH+](CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cc(C)cc(C)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245235807 562881416 /nfs/dbraw/zinc/88/14/16/562881416.db2.gz NYKHOKYMCTYWAW-UKGKTARGSA-N 1 0 522.690 3.183 10 0 KGAERO CC[NH+](CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000245235830 562881436 /nfs/dbraw/zinc/88/14/36/562881436.db2.gz OJFKXHPCEWVHFU-BJVVOROBSA-N 1 0 536.717 3.367 10 0 KGAERO CC[NH+](CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C ZINC000245235831 562881450 /nfs/dbraw/zinc/88/14/50/562881450.db2.gz OJFKXHPCEWVHFU-CBGUNKBPSA-N 1 0 536.717 3.367 10 0 KGAERO CC[NH+](CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C ZINC000245235832 562881454 /nfs/dbraw/zinc/88/14/54/562881454.db2.gz OJFKXHPCEWVHFU-CFJPENRXSA-N 1 0 536.717 3.367 10 0 KGAERO CC[NH+](CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C ZINC000245235833 562881452 /nfs/dbraw/zinc/88/14/52/562881452.db2.gz OJFKXHPCEWVHFU-YMDQKXKTSA-N 1 0 536.717 3.367 10 0 KGAERO CCCC[N@H+](C)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245236351 562881479 /nfs/dbraw/zinc/88/14/79/562881479.db2.gz ROOOFEGTVDXADL-IUMDFAGCSA-N 1 0 522.690 3.265 10 0 KGAERO CCCC[N@H+](C)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245236352 562881482 /nfs/dbraw/zinc/88/14/82/562881482.db2.gz ROOOFEGTVDXADL-LKVPNWEUSA-N 1 0 522.690 3.265 10 0 KGAERO CCCC[N@H+](C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245236353 562881459 /nfs/dbraw/zinc/88/14/59/562881459.db2.gz ROOOFEGTVDXADL-PWVMNMNYSA-N 1 0 522.690 3.265 10 0 KGAERO CCCC[N@H+](C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245236354 562881465 /nfs/dbraw/zinc/88/14/65/562881465.db2.gz ROOOFEGTVDXADL-UKGKTARGSA-N 1 0 522.690 3.265 10 0 KGAERO CC[C@@H]1CCCC[N@@H+]1CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245236791 562881517 /nfs/dbraw/zinc/88/15/17/562881517.db2.gz VYJVJQGVILDYNS-CHICJNGSSA-N 1 0 564.727 3.498 10 0 KGAERO CC[C@@H]1CCCC[N@@H+]1CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245236792 562881500 /nfs/dbraw/zinc/88/15/00/562881500.db2.gz VYJVJQGVILDYNS-DMCJDDSDSA-N 1 0 564.727 3.498 10 0 KGAERO CC[C@@H]1CCCC[N@@H+]1CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245236793 562881496 /nfs/dbraw/zinc/88/14/96/562881496.db2.gz VYJVJQGVILDYNS-VHZWKUNQSA-N 1 0 564.727 3.498 10 0 KGAERO CC[C@@H]1CCCC[N@@H+]1CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245236794 562881513 /nfs/dbraw/zinc/88/15/13/562881513.db2.gz VYJVJQGVILDYNS-ZHAHPMEFSA-N 1 0 564.727 3.498 10 0 KGAERO C[NH+](C)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000250362103 562881668 /nfs/dbraw/zinc/88/16/68/562881668.db2.gz UVGGPIRYERVAFM-RZFRIWOHSA-N 1 0 535.472 3.093 10 0 KGAERO C[NH+](C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000250362104 562881674 /nfs/dbraw/zinc/88/16/74/562881674.db2.gz UVGGPIRYERVAFM-XGVVWFOMSA-N 1 0 535.472 3.093 10 0 KGAERO C[NH+](C)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000250362105 562881672 /nfs/dbraw/zinc/88/16/72/562881672.db2.gz UVGGPIRYERVAFM-XMLSHEPFSA-N 1 0 535.472 3.093 10 0 KGAERO