smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(CCNC(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2cccc(Oc3ccccc3)c2)cn1 ZINC000011874822 562979809 /nfs/dbraw/zinc/97/98/09/562979809.db2.gz WVWKTXARJBFMAM-HSZRJFAPSA-N 1 2 447.539 2.262 3 0 IEAFLO Cn1cc(CCNC(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2cccc(Oc3ccccc3)c2)cn1 ZINC000011874822 562979810 /nfs/dbraw/zinc/97/98/10/562979810.db2.gz WVWKTXARJBFMAM-HSZRJFAPSA-N 1 2 447.539 2.262 3 0 IEAFLO C[C@@H]1C=C(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)O[C@H](OCCCCO)C1 ZINC000013656861 562999438 /nfs/dbraw/zinc/99/94/38/562999438.db2.gz JYTPZLCFAWWSRE-VGSWGCGISA-N 1 2 432.517 2.115 3 0 IEAFLO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCN(c2cnc(Cl)nc2)CC1 ZINC000013813969 563009104 /nfs/dbraw/zinc/00/91/04/563009104.db2.gz RDXUUJHSZMORHR-UHFFFAOYSA-N 1 2 426.304 2.353 1 0 IEAFLO COc1ccc(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(=O)CN2CC[NH+](C)CC2)cc1 ZINC000022927705 563026148 /nfs/dbraw/zinc/02/61/48/563026148.db2.gz VUCNOAQOECDGSB-UHFFFAOYSA-N 1 2 431.496 2.483 1 0 IEAFLO O=C(CN1CCCC[C@@H]1C[NH+]1CCOCC1)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029463704 563080201 /nfs/dbraw/zinc/08/02/01/563080201.db2.gz MYYVOWFUESVPAD-GOSISDBHSA-N 1 2 435.528 2.499 1 0 IEAFLO O=C(C[N@@H+]1CCCC[C@@H]1CN1CCOCC1)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029463704 563080202 /nfs/dbraw/zinc/08/02/02/563080202.db2.gz MYYVOWFUESVPAD-GOSISDBHSA-N 1 2 435.528 2.499 1 0 IEAFLO O=C(C[N@H+]1CCCC[C@@H]1CN1CCOCC1)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029463704 563080203 /nfs/dbraw/zinc/08/02/03/563080203.db2.gz MYYVOWFUESVPAD-GOSISDBHSA-N 1 2 435.528 2.499 1 0 IEAFLO Cc1ccccc1C(=O)N1CC[NH+](C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000040763299 563106391 /nfs/dbraw/zinc/10/63/91/563106391.db2.gz RSMQVOFESRMZOX-QHCPKHFHSA-N 1 2 441.482 2.211 1 0 IEAFLO Cc1ccccc1C(=O)N1CC[NH+](C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000040763298 563106431 /nfs/dbraw/zinc/10/64/31/563106431.db2.gz RSMQVOFESRMZOX-HSZRJFAPSA-N 1 2 441.482 2.211 1 0 IEAFLO O=C(c1ccc(F)cc1)N1CC[NH+](C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000040763423 563106467 /nfs/dbraw/zinc/10/64/67/563106467.db2.gz YVNZCOAPWBZXKT-JOCHJYFZSA-N 1 2 445.445 2.041 1 0 IEAFLO Cc1c(N2C[C@@H](F)[C@@H]([C@@H]3C[C@H]3[NH3+])C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 ZINC000058542725 563144370 /nfs/dbraw/zinc/14/43/70/563144370.db2.gz KCQPEFGWDSFBOO-XMLKLZHTSA-N 1 2 436.434 2.134 1 0 IEAFLO OC[C@@H]1C[N@H+](Cc2cccs2)C[C@H](n2cnc3c2ncnc3NCc2ccncc2)O1 ZINC000061902173 563147684 /nfs/dbraw/zinc/14/76/84/563147684.db2.gz LXYIUIOLHBSQCJ-FUHWJXTLSA-N 1 2 437.529 2.287 3 0 IEAFLO OC[C@@H]1C[N@@H+](Cc2cccs2)C[C@H](n2cnc3c2ncnc3NCc2ccncc2)O1 ZINC000061902173 563147685 /nfs/dbraw/zinc/14/76/85/563147685.db2.gz LXYIUIOLHBSQCJ-FUHWJXTLSA-N 1 2 437.529 2.287 3 0 IEAFLO COc1ccc(-c2cc(-c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)cnc2N)cn1 ZINC000095572845 563184956 /nfs/dbraw/zinc/18/49/56/563184956.db2.gz WGEPNHZGKKWHID-UHFFFAOYSA-N 1 2 433.512 2.463 1 0 IEAFLO CNC(=O)c1ccc(N2CC[NH+](Cc3cc4c(c(OC)c3)O[C@@H](C)C(=O)N4)CC2)c(C)c1 ZINC000096274106 563197095 /nfs/dbraw/zinc/19/70/95/563197095.db2.gz RYIVIHMEZGCXHY-INIZCTEOSA-N 1 2 438.528 2.405 1 0 IEAFLO Nc1c(F)c(N2C[C@H]3[C@@H](C2)C[C@@H]2C[C@@H]2[C@H]3[NH3+])c(F)c2c1c(=O)c(C(=O)O)cn2[C@@H]1C[C@@H]1F ZINC000028392593 563054450 /nfs/dbraw/zinc/05/44/50/563054450.db2.gz GVOQBJKQFMZHNR-ZYDQHENWSA-N 1 2 448.445 2.263 1 0 IEAFLO Cc1cc(N2CCOCC2)cc2nc(-c3c(NCCc4cn(C)c[nH+]4)cc[nH]c3=O)[nH]c21 ZINC000029040913 563072071 /nfs/dbraw/zinc/07/20/71/563072071.db2.gz AYBRPNRWSDGUIP-UHFFFAOYSA-N 1 2 433.516 2.451 1 0 IEAFLO Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4cn(C)c[nH+]4)cc[nH]c3=O)nc21 ZINC000029040913 563072073 /nfs/dbraw/zinc/07/20/73/563072073.db2.gz AYBRPNRWSDGUIP-UHFFFAOYSA-N 1 2 433.516 2.451 1 0 IEAFLO CCSc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000029210875 563076587 /nfs/dbraw/zinc/07/65/87/563076587.db2.gz OKPVGYMCFOVOMW-KRWDZBQOSA-N 1 2 449.598 2.077 1 0 IEAFLO CCSc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000029210875 563076588 /nfs/dbraw/zinc/07/65/88/563076588.db2.gz OKPVGYMCFOVOMW-KRWDZBQOSA-N 1 2 449.598 2.077 1 0 IEAFLO COc1cccc(OC)c1OC(=O)[C@H](C[NH+]1CCOCC1)N1CCc2ccccc2C1 ZINC000029565706 563082564 /nfs/dbraw/zinc/08/25/64/563082564.db2.gz ZEKVAFNVIJGNEO-FQEVSTJZSA-N 1 2 426.513 2.368 1 0 IEAFLO O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CC[NH+](Cc3ccco3)CC2)c(F)c1 ZINC000040380700 563099801 /nfs/dbraw/zinc/09/98/01/563099801.db2.gz GOVHTNISAJSOHC-SFHVURJKSA-N 1 2 426.452 2.358 1 0 IEAFLO COc1ccccc1N1CC[NH+](CCN2C(=O)[C@@H]3Oc4ccccc4[C@H]3N(C)C2=O)CC1 ZINC000040977288 563115510 /nfs/dbraw/zinc/11/55/10/563115510.db2.gz ZZWVNTAISAHQHB-FGZHOGPDSA-N 1 2 436.512 2.214 1 0 IEAFLO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2cccs2)C1 ZINC000049694033 563139038 /nfs/dbraw/zinc/13/90/38/563139038.db2.gz ZNRCQRSOSDGNPK-TUPIDYKKSA-N 1 2 438.575 2.294 3 0 IEAFLO C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C(=[NH2+])NO)cn1c23 ZINC000082158383 563174019 /nfs/dbraw/zinc/17/40/19/563174019.db2.gz SCGUPZARFOCHOD-NSHDSACASA-N 1 2 426.452 2.420 1 0 IEAFLO O=C(NCc1ccccc1)[C@@H](c1ccc(F)cc1)N1CC[NH+](CCN2CCOCC2)CC1 ZINC000095605209 563193890 /nfs/dbraw/zinc/19/38/90/563193890.db2.gz SWISIHGMZIZBIC-XMMPIXPASA-N 1 2 440.563 2.133 3 0 IEAFLO O=C(NCc1ccccc1)[C@@H](c1ccc(F)cc1)N1CCN(CC[NH+]2CCOCC2)CC1 ZINC000095605209 563193891 /nfs/dbraw/zinc/19/38/91/563193891.db2.gz SWISIHGMZIZBIC-XMMPIXPASA-N 1 2 440.563 2.133 3 0 IEAFLO CCNC(=O)c1ccc(N2CC[NH+](Cc3cc4c(c(OC)c3)O[C@H](C)C(=O)N4)CC2)cc1 ZINC000096274143 563197067 /nfs/dbraw/zinc/19/70/67/563197067.db2.gz QDUAZTRDSVEUIJ-MRXNPFEDSA-N 1 2 438.528 2.487 1 0 IEAFLO CC(=O)N(C)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000013746556 563004011 /nfs/dbraw/zinc/00/40/11/563004011.db2.gz CZVUUZSFHSVFQZ-QFIPXVFZSA-N 1 2 447.583 2.496 1 0 IEAFLO CC(=O)Nc1ccc([C@H](O)C[NH+]2CCN(c3cn[nH]c(=O)c3Cl)CC2)cc1Cl ZINC000026664054 563035099 /nfs/dbraw/zinc/03/50/99/563035099.db2.gz CHKRRRNKQUIMKV-MRXNPFEDSA-N 1 2 426.304 2.303 1 0 IEAFLO O=C(NCCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000026991108 563038782 /nfs/dbraw/zinc/03/87/82/563038782.db2.gz SNDLNACVHKPQSO-UHFFFAOYSA-N 1 2 447.499 2.100 1 0 IEAFLO Cc1c(N2C[C@@H](F)[C@@H]([C@@H]3C[C@@H]3[NH3+])C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 ZINC000028384130 563054149 /nfs/dbraw/zinc/05/41/49/563054149.db2.gz KCQPEFGWDSFBOO-KSFHKIBNSA-N 1 2 436.434 2.134 1 0 IEAFLO CCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(NCC[NH+]2CCOCC2)n1 ZINC000028524831 563056626 /nfs/dbraw/zinc/05/66/26/563056626.db2.gz VDCLFYJMKMZSES-UHFFFAOYSA-N 1 2 443.479 2.443 1 0 IEAFLO Cc1noc([C@@H](NC(=O)n2c3ccccc3n(CC[NH+]3CCOCC3)c2=O)C(C)(C)C)n1 ZINC000040954017 563114369 /nfs/dbraw/zinc/11/43/69/563114369.db2.gz JKOKWNBLJPOKNE-GOSISDBHSA-N 1 2 442.520 2.172 1 0 IEAFLO O=c1ccn([C@H]2CC[C@@H](CO[P@](=O)(Oc3cc[nH+]cc3)Oc3cccnc3)O2)c(=O)[nH]1 ZINC000043066952 563117923 /nfs/dbraw/zinc/11/79/23/563117923.db2.gz OZUWZOYIAZVIKB-KGGRTRCXSA-N 1 2 446.356 2.287 1 0 IEAFLO CCN(CC)c1ncnc2c1ncn2[C@H]1C[N@H+](Cc2ccc(OC)cc2)C[C@@H](CO)O1 ZINC000061906213 563148574 /nfs/dbraw/zinc/14/85/74/563148574.db2.gz ZNVOYSHDPYOJBX-RBUKOAKNSA-N 1 2 426.521 2.073 3 0 IEAFLO CCN(CC)c1ncnc2c1ncn2[C@H]1C[N@@H+](Cc2ccc(OC)cc2)C[C@@H](CO)O1 ZINC000061906213 563148576 /nfs/dbraw/zinc/14/85/76/563148576.db2.gz ZNVOYSHDPYOJBX-RBUKOAKNSA-N 1 2 426.521 2.073 3 0 IEAFLO CN1C(=O)N(CC[NH+]2CCOCC2)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl ZINC000064512595 563154163 /nfs/dbraw/zinc/15/41/63/563154163.db2.gz UVRHNTQEWNNUFT-HNNXBMFYSA-N 1 2 448.873 2.043 1 0 IEAFLO CCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc(CC)c(C)c(=O)[nH]1 ZINC000095572915 563184907 /nfs/dbraw/zinc/18/49/07/563184907.db2.gz LJKRWWRMJNLUAZ-UHFFFAOYSA-N 1 2 434.562 2.033 1 0 IEAFLO COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CS(C)(=O)=O)ccc1-n1c[nH+]c(C)c1 ZINC000095574021 563185214 /nfs/dbraw/zinc/18/52/14/563185214.db2.gz XGLHBBPMZOSNID-JIARHERNSA-N 1 2 430.530 2.425 1 0 IEAFLO Cc1ccn(CCC(=O)N2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)n1 ZINC000012718453 562982965 /nfs/dbraw/zinc/98/29/65/562982965.db2.gz QRPCVAMFXRGWFN-NRFANRHFSA-N 1 2 438.576 2.344 3 0 IEAFLO Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(C[NH+]4CCOCC4)o3)nn21 ZINC000013494007 562990954 /nfs/dbraw/zinc/99/09/54/562990954.db2.gz GYPRVBBSXWSJFC-UHFFFAOYSA-N 1 2 444.499 2.391 1 0 IEAFLO COc1cc2nc(N(C)CCCNC(=O)[C@H]3Cc4ccccc4O3)[nH+]c(N)c2cc1OC ZINC000026506902 563032998 /nfs/dbraw/zinc/03/29/98/563032998.db2.gz PSNJFJZYYWLGRD-HXUWFJFHSA-N 1 2 437.500 2.175 1 0 IEAFLO O=C(c1ccc(F)cc1)N1CC[NH+](C[C@H](O)COc2cccc3c2SCC(=O)N3)CC1 ZINC000027525979 563043313 /nfs/dbraw/zinc/04/33/13/563043313.db2.gz HGLMWLKCPYICHB-KRWDZBQOSA-N 1 2 445.516 2.068 1 0 IEAFLO CS(=O)(=O)Nc1cccc(-c2nc3ccccc3c(NCC[NH+]3CCOCC3)n2)c1 ZINC000033361844 563084424 /nfs/dbraw/zinc/08/44/24/563084424.db2.gz FZFTVAGMXRHOPE-UHFFFAOYSA-N 1 2 427.530 2.412 1 0 IEAFLO O=C(C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@@H]1C2C[C@H]3C[C@@H](C2)CC1(O)C3 ZINC000035087347 563089359 /nfs/dbraw/zinc/08/93/59/563089359.db2.gz HDLZHQFBHVJHLK-MKEBVBBPSA-N 1 2 438.494 2.278 1 0 IEAFLO CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CC[NH+](CC)CC3)c21 ZINC000036067278 563090798 /nfs/dbraw/zinc/09/07/98/563090798.db2.gz LVXFAVARMMOHGB-UHFFFAOYSA-N 1 2 430.368 2.074 1 0 IEAFLO Cn1cc(C2=C(c3nn(CCn4cc[nH+]c4)c4ncccc34)C(=O)NC2=O)c2ccccc21 ZINC000043019469 563117055 /nfs/dbraw/zinc/11/70/55/563117055.db2.gz RGWHOJFTCGCLER-UHFFFAOYSA-N 1 2 437.463 2.387 1 0 IEAFLO CCCCCCN(CCCCCC)c1[nH+]cnc2c1cnn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000048998581 563134992 /nfs/dbraw/zinc/13/49/92/563134992.db2.gz ILIXLXAQXCIVEJ-YXTQBTIXSA-N 1 2 435.569 2.405 1 0 IEAFLO O=C(CCn1cc[nH+]c1)NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1 ZINC000064573743 563156520 /nfs/dbraw/zinc/15/65/20/563156520.db2.gz OBXRMMMWNHSKGA-UHFFFAOYSA-N 1 2 437.525 2.435 1 0 IEAFLO COc1cc2c3c(n(CCC[NH+]4CCOCC4)c(=O)c2cc1OC)-c1cccnc1C3=O ZINC000084597043 563174105 /nfs/dbraw/zinc/17/41/05/563174105.db2.gz MMXSJEUTXYWYHP-UHFFFAOYSA-N 1 2 435.480 2.347 1 0 IEAFLO O=C(CCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1)NCC[NH+]1CCOCC1 ZINC000084742436 563179305 /nfs/dbraw/zinc/17/93/05/563179305.db2.gz FDFBDSPDVOWQMU-UHFFFAOYSA-N 1 2 446.451 2.362 1 0 IEAFLO Cc1c(N2C[C@H](C3([NH3+])CC3)[C@H](F)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 ZINC000003821075 562938832 /nfs/dbraw/zinc/93/88/32/562938832.db2.gz QEYBPFUVEMVIQD-WUHRBBMRSA-N 1 2 436.434 2.278 1 0 IEAFLO CSc1sccc1C[NH+]1CCN(c2nc3nc(-c4ccco4)nn3c(N)n2)CC1 ZINC000013581786 562994695 /nfs/dbraw/zinc/99/46/95/562994695.db2.gz SQYCMFDPNZUWLY-UHFFFAOYSA-N 1 2 428.547 2.467 1 0 IEAFLO O=C(c1ccc(F)cc1)N1CC[NH+](C[C@H](O)COc2ccc3c(c2)NC(=O)CS3)CC1 ZINC000027525982 563043315 /nfs/dbraw/zinc/04/33/15/563043315.db2.gz NTSJCWZFZFAXEP-KRWDZBQOSA-N 1 2 445.516 2.068 1 0 IEAFLO Cn1nc(-c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)s/c1=N\C1CCCCC1 ZINC000028386163 563054261 /nfs/dbraw/zinc/05/42/61/563054261.db2.gz PSKQOVGZNYRGBI-GYHWCHFESA-N 1 2 429.590 2.444 1 0 IEAFLO CC(=O)c1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000028572269 563059565 /nfs/dbraw/zinc/05/95/65/563059565.db2.gz NUNPXYZTMBEMAC-HSZRJFAPSA-N 1 2 441.482 2.469 1 0 IEAFLO Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCCc2c[nH+]c[nH]2)c1 ZINC000028709951 563062515 /nfs/dbraw/zinc/06/25/15/563062515.db2.gz SMXFXFXTOWXPSC-UHFFFAOYSA-N 1 2 441.923 2.192 1 0 IEAFLO Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCCc2c[nH]c[nH+]2)c1 ZINC000028709951 563062517 /nfs/dbraw/zinc/06/25/17/563062517.db2.gz SMXFXFXTOWXPSC-UHFFFAOYSA-N 1 2 441.923 2.192 1 0 IEAFLO COc1cc(/C=c2\[nH]c3n(c2=O)[C@H](c2ccc(F)cc2)CCN=3)ccc1-n1c[nH+]c(C)c1 ZINC000058582761 563145173 /nfs/dbraw/zinc/14/51/73/563145173.db2.gz XNJFOLAVDFJKKX-FJZBCQJGSA-N 1 2 431.471 2.260 1 0 IEAFLO COc1ccc(-c2cc(-c3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cc3)cnc2N)cn1 ZINC000095577055 563186133 /nfs/dbraw/zinc/18/61/33/563186133.db2.gz FTTLKCFDTGUBNS-UHFFFAOYSA-N 1 2 439.541 2.338 1 0 IEAFLO CCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1 ZINC000095577125 563186159 /nfs/dbraw/zinc/18/61/59/563186159.db2.gz FJJLJIBQQGUEHI-UHFFFAOYSA-N 1 2 448.589 2.287 1 0 in-vitro IEAFLO CCOc1ccc[nH+]c1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000013760714 563004935 /nfs/dbraw/zinc/00/49/35/563004935.db2.gz CDYOSYIBNOUGKP-UHFFFAOYSA-N 1 2 443.529 2.296 1 0 IEAFLO O[C@H](COc1ncnc2[nH]cnc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022442978 563025602 /nfs/dbraw/zinc/02/56/02/563025602.db2.gz FHXMJQFJPPIOBL-NRFANRHFSA-N 1 2 444.539 2.451 1 0 IEAFLO O=C(Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1)c1cnccn1 ZINC000026147178 563028896 /nfs/dbraw/zinc/02/88/96/563028896.db2.gz WIYVPLMTDSOTHN-UHFFFAOYSA-N 1 2 437.525 2.235 3 0 IEAFLO O[C@@](Cn1cncn1)(C[NH+]1CCN(Cc2ccc(F)cc2)CC1)c1ccc(F)cc1F ZINC000040762293 563106253 /nfs/dbraw/zinc/10/62/53/563106253.db2.gz OTOSENRCMSLVMM-JOCHJYFZSA-N 1 2 431.462 2.401 1 0 IEAFLO O[C@@](Cn1cncn1)(CN1CC[NH+](Cc2ccc(F)cc2)CC1)c1ccc(F)cc1F ZINC000040762293 563106254 /nfs/dbraw/zinc/10/62/54/563106254.db2.gz OTOSENRCMSLVMM-JOCHJYFZSA-N 1 2 431.462 2.401 1 0 IEAFLO Nc1[nH+]cnc2c1c(-c1ccccc1)nn2Cc1cn(CC(=O)Nc2ccc(F)cc2)nn1 ZINC000066080008 563157964 /nfs/dbraw/zinc/15/79/64/563157964.db2.gz ZSFGMTAHKYSYDB-UHFFFAOYSA-N 1 2 443.446 2.493 1 0 IEAFLO CCOC(=O)CNC(=O)N(C)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CC[N@@H+]2C[C@H]1[C@H](C)O ZINC000072121968 563163889 /nfs/dbraw/zinc/16/38/89/563163889.db2.gz HLHNEYDOOHCBAD-HSCHXYMDSA-N 1 2 428.533 2.041 3 0 IEAFLO CCOC(=O)CNC(=O)N(C)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CC[N@H+]2C[C@H]1[C@H](C)O ZINC000072121968 563163890 /nfs/dbraw/zinc/16/38/90/563163890.db2.gz HLHNEYDOOHCBAD-HSCHXYMDSA-N 1 2 428.533 2.041 3 0 IEAFLO O=C(NCc1ccccc1)[C@H](c1ccc(F)cc1)N1CC[NH+](CCN2CCOCC2)CC1 ZINC000095605210 563193866 /nfs/dbraw/zinc/19/38/66/563193866.db2.gz SWISIHGMZIZBIC-DEOSSOPVSA-N 1 2 440.563 2.133 3 0 IEAFLO O=C(NCc1ccccc1)[C@H](c1ccc(F)cc1)N1CCN(CC[NH+]2CCOCC2)CC1 ZINC000095605210 563193867 /nfs/dbraw/zinc/19/38/67/563193867.db2.gz SWISIHGMZIZBIC-DEOSSOPVSA-N 1 2 440.563 2.133 3 0 IEAFLO COc1cc(-n2cnc3cc(C(=O)NCC[NH+]4CCOCC4)ccc32)cc(OC)c1OC ZINC000020757767 521923830 /nfs/dbraw/zinc/92/38/30/521923830.db2.gz TTYLDGKHJWOEQW-UHFFFAOYSA-N 1 2 440.500 2.113 1 0 IEAFLO COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1NC(=O)C[NH3+] ZINC000001550372 562922844 /nfs/dbraw/zinc/92/28/44/562922844.db2.gz RBKAYXWEPWKRAD-UHFFFAOYSA-N 1 2 425.335 2.089 1 0 IEAFLO CC(=O)O[C@@H](Cn1sc2nc(C)cc(C)c2c1=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000001659239 562924215 /nfs/dbraw/zinc/92/42/15/562924215.db2.gz PEJBOYJTKDNYMR-GOSISDBHSA-N 1 2 441.557 2.224 1 0 IEAFLO O=S1(=O)c2ccccc2N=C2NC[C@H](C[NH+]3CCN(c4ccccc4Cl)CC3)N21 ZINC000013780705 563006467 /nfs/dbraw/zinc/00/64/67/563006467.db2.gz DECUJUOSPLSJPH-OAHLLOKOSA-N 1 2 431.949 2.317 1 0 IEAFLO Cc1c(N2C[C@H](F)[C@@H](C3([NH3+])CC3)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 ZINC000025969369 563027799 /nfs/dbraw/zinc/02/77/99/563027799.db2.gz QEYBPFUVEMVIQD-ZDEQEGDKSA-N 1 2 436.434 2.278 1 0 IEAFLO COc1cc2nc(N(C)CCCNC(=O)[C@@H]3Cc4ccccc4O3)[nH+]c(N)c2cc1OC ZINC000026506897 563032974 /nfs/dbraw/zinc/03/29/74/563032974.db2.gz PSNJFJZYYWLGRD-FQEVSTJZSA-N 1 2 437.500 2.175 1 0 IEAFLO O=C(c1ccc(F)cc1)N1CC[NH+](C[C@@H](O)COc2ccc3c(c2)SCC(=O)N3)CC1 ZINC000027524170 563042966 /nfs/dbraw/zinc/04/29/66/563042966.db2.gz WIDNJWUXNYEJOQ-QGZVFWFLSA-N 1 2 445.516 2.068 1 0 IEAFLO NN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4cccc[nH+]4)CC3)c(F)c2)C(=O)O1 ZINC000028363531 563053556 /nfs/dbraw/zinc/05/35/56/563053556.db2.gz RMQWEOMEYZYQHT-INIZCTEOSA-N 1 2 430.509 2.005 1 0 IEAFLO CC(=O)O[C@H](Cn1sc2nc(C)cc(C)c2c1=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000031905655 563083846 /nfs/dbraw/zinc/08/38/46/563083846.db2.gz PEJBOYJTKDNYMR-SFHVURJKSA-N 1 2 441.557 2.224 1 0 IEAFLO COC(=O)C1=C2CC[C@]34CC[C@@H]5[C@@H](O)[C@@]67CC[C@]5(COC(C)=O)[C@](C1)(C6=[NH+]C[C@H]7C)[C@]23O4 ZINC000038246760 563097195 /nfs/dbraw/zinc/09/71/95/563097195.db2.gz RMWZDXAQNNORCN-CJSPYETGSA-N 1 2 441.524 2.353 1 0 IEAFLO Cc1cccc(C(=O)N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 ZINC000040556610 563104621 /nfs/dbraw/zinc/10/46/21/563104621.db2.gz FSMXSXUMVRVOCD-QHCPKHFHSA-N 1 2 441.482 2.211 1 0 IEAFLO OC[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3SCc2c(F)cccc2Cl)[C@H](O)[C@@H]1O ZINC000040935207 563112675 /nfs/dbraw/zinc/11/26/75/563112675.db2.gz XMOXTNUTUAYRMO-ATNYBXOESA-N 1 2 425.869 2.128 1 0 IEAFLO COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCCCC[C@@H]2SC(=O)NC2=O)c1OC ZINC000045229583 563125935 /nfs/dbraw/zinc/12/59/35/563125935.db2.gz YSOXGQDMAQYTJU-HNNXBMFYSA-N 1 2 447.517 2.150 1 0 IEAFLO COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4cc[nH+]c(N)c4)cc3)NC(=O)NC1=O)C2 ZINC000058590512 563145351 /nfs/dbraw/zinc/14/53/51/563145351.db2.gz BLBSVSQAGPCYLR-DEOSSOPVSA-N 1 2 443.463 2.030 1 0 IEAFLO CCCC[NH+]1CCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1 ZINC000072106114 563162983 /nfs/dbraw/zinc/16/29/83/563162983.db2.gz XMLQRYVULFQRSB-UHFFFAOYSA-N 1 2 436.512 2.458 1 0 IEAFLO C[NH+](C)Cc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)CCCc3ccccc3)C2)nn1 ZINC000095577997 563186604 /nfs/dbraw/zinc/18/66/04/563186604.db2.gz RWHQITUHAXJAQA-VXKWHMMOSA-N 1 2 438.576 2.127 1 0 IEAFLO COc1ccc(-c2cc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)c[nH+]c2N)cn1 ZINC000095577964 563186608 /nfs/dbraw/zinc/18/66/08/563186608.db2.gz QJQHDPHQHXMLON-UHFFFAOYSA-N 1 2 426.498 2.422 1 0 IEAFLO CCOC(=O)C1=CC(=CCn2cc[nH+]c2)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1 ZINC000085595024 291331927 /nfs/dbraw/zinc/33/19/27/291331927.db2.gz RORQQMOCYQXOLU-CXPVQLEGSA-O 1 2 427.477 2.308 1 0 biogenic,in-vitro IEAFLO O=C(c1ccc(F)cc1)N1CC[NH+](C[C@@H](O)COc2cccc3c2SCC(=O)N3)CC1 ZINC000027525976 563043298 /nfs/dbraw/zinc/04/32/98/563043298.db2.gz HGLMWLKCPYICHB-QGZVFWFLSA-N 1 2 445.516 2.068 1 0 IEAFLO O=C(C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@H]1C2C[C@H]3C[C@@H](C2)CC1(O)C3 ZINC000035087349 563089335 /nfs/dbraw/zinc/08/93/35/563089335.db2.gz HDLZHQFBHVJHLK-ABLBRZHQSA-N 1 2 438.494 2.278 1 0 IEAFLO OC[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3SCc2cccc(C(F)(F)F)c2)[C@H](O)[C@@H]1O ZINC000040414240 563102046 /nfs/dbraw/zinc/10/20/46/563102046.db2.gz ONQPQIDMCZKLIM-ATNYBXOESA-N 1 2 441.431 2.354 1 0 IEAFLO O[C@@](Cn1cncn1)(C[NH+]1CCN(Cc2ccccc2F)CC1)c1ccc(F)cc1F ZINC000040564099 563104618 /nfs/dbraw/zinc/10/46/18/563104618.db2.gz KRTHZMVDYCGDBQ-JOCHJYFZSA-N 1 2 431.462 2.401 1 0 IEAFLO O[C@@](Cn1cncn1)(CN1CC[NH+](Cc2ccccc2F)CC1)c1ccc(F)cc1F ZINC000040564099 563104619 /nfs/dbraw/zinc/10/46/19/563104619.db2.gz KRTHZMVDYCGDBQ-JOCHJYFZSA-N 1 2 431.462 2.401 1 0 IEAFLO Cc1ccc(C(=O)N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000040763468 563106452 /nfs/dbraw/zinc/10/64/52/563106452.db2.gz YSXVMPQKAZHVJY-HSZRJFAPSA-N 1 2 441.482 2.211 1 0 IEAFLO O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CC[NH+](Cc3ccncc3)CC2)c(F)c1 ZINC000040897530 563110644 /nfs/dbraw/zinc/11/06/44/563110644.db2.gz DVASJYGYMKXIOE-IBGZPJMESA-N 1 2 437.479 2.160 1 0 IEAFLO COc1ccccc1N1CC[NH+](CCN2C(=O)[C@H]3Oc4ccccc4[C@@H]3N(C)C2=O)CC1 ZINC000040977286 563115517 /nfs/dbraw/zinc/11/55/17/563115517.db2.gz ZZWVNTAISAHQHB-VXKWHMMOSA-N 1 2 436.512 2.214 1 0 IEAFLO O=c1ccn([C@H]2CC[C@@H](CO[P@@](=O)(Oc3cc[nH+]cc3)Oc3cccnc3)O2)c(=O)[nH]1 ZINC000043066948 563117916 /nfs/dbraw/zinc/11/79/16/563117916.db2.gz OZUWZOYIAZVIKB-MCGGYZEXSA-N 1 2 446.356 2.287 1 0 IEAFLO Nc1[nH+]cnc2c1c(-c1ccccc1)nn2Cc1cn(CC(=O)Nc2ccccc2)nn1 ZINC000066079427 563157825 /nfs/dbraw/zinc/15/78/25/563157825.db2.gz YHBYPASTJNYHBS-UHFFFAOYSA-N 1 2 425.456 2.354 1 0 IEAFLO O=S(=O)(c1cccc2cccnc21)N1CC[NH+](Cc2ccc(OCCO)cc2)CC1 ZINC000095566582 563183582 /nfs/dbraw/zinc/18/35/82/563183582.db2.gz UPBSCVZPBMPISZ-UHFFFAOYSA-N 1 2 427.526 2.112 1 0 IEAFLO CCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc(C)c(CC)c(=O)[nH]1 ZINC000095572685 563184870 /nfs/dbraw/zinc/18/48/70/563184870.db2.gz VXPUIDKIWFICQA-UHFFFAOYSA-N 1 2 434.562 2.033 1 0 IEAFLO CC[N@@H+]1CC[C@@H](NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)[C@@H](F)C1 ZINC000096271675 563196789 /nfs/dbraw/zinc/19/67/89/563196789.db2.gz BYAJOSMOXQDDIS-RBUKOAKNSA-N 1 2 435.525 2.114 1 0 IEAFLO CC[N@H+]1CC[C@@H](NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)[C@@H](F)C1 ZINC000096271675 563196791 /nfs/dbraw/zinc/19/67/91/563196791.db2.gz BYAJOSMOXQDDIS-RBUKOAKNSA-N 1 2 435.525 2.114 1 0 IEAFLO CCO[C@H]1OC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](C)[C@@H]1CCCO ZINC000013656933 562999426 /nfs/dbraw/zinc/99/94/26/562999426.db2.gz JNYPXGFYPDRDGO-VUMVONDWSA-N 1 2 446.544 2.361 3 0 IEAFLO COC(=O)c1ccccc1S(=O)(=O)N1CCN(Cc2c[nH+]c[nH]2)c2ccccc2C1 ZINC000013803052 563008084 /nfs/dbraw/zinc/00/80/84/563008084.db2.gz OHMRZXBSMHSGPK-UHFFFAOYSA-N 1 2 426.498 2.407 1 0 IEAFLO COC(=O)c1ccccc1S(=O)(=O)N1CCN(Cc2c[nH]c[nH+]2)c2ccccc2C1 ZINC000013803052 563008085 /nfs/dbraw/zinc/00/80/85/563008085.db2.gz OHMRZXBSMHSGPK-UHFFFAOYSA-N 1 2 426.498 2.407 1 0 IEAFLO Nc1c(Cl)cc([C@H](O)C[NH+]2CCN(CCn3nc(Cl)ccc3=O)CC2)cc1Cl ZINC000026637075 563034289 /nfs/dbraw/zinc/03/42/89/563034289.db2.gz NLRDCWLJWHMEJE-OAHLLOKOSA-N 1 2 446.766 2.137 1 0 IEAFLO Cc1c(N2C[C@@H](F)[C@@H]([C@H]3C[C@@H]3[NH3+])C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 ZINC000028384136 563054166 /nfs/dbraw/zinc/05/41/66/563054166.db2.gz KCQPEFGWDSFBOO-FJPLXSFSSA-N 1 2 436.434 2.134 1 0 IEAFLO Nc1c(F)c(N2C[C@H]3[C@@H](C2)CCC[C@H]3[NH3+])c(F)c2c1c(=O)c(C(=O)O)cn2[C@@H]1C[C@@H]1F ZINC000028389843 563054380 /nfs/dbraw/zinc/05/43/80/563054380.db2.gz SETJKOYDRZTSQT-FWEIOOQHSA-N 1 2 436.434 2.407 1 0 IEAFLO CS(=O)(=O)CCCn1c2ccccc2[nH+]c1Cn1c2cnccc2n(C2CC2)c1=O ZINC000028820888 563065311 /nfs/dbraw/zinc/06/53/11/563065311.db2.gz JCKCWXHGOVMLGZ-UHFFFAOYSA-N 1 2 425.514 2.366 1 0 IEAFLO COc1cccc(OC)c1OC(=O)[C@@H](C[NH+]1CCOCC1)N1CCc2ccccc2C1 ZINC000029565702 563082586 /nfs/dbraw/zinc/08/25/86/563082586.db2.gz ZEKVAFNVIJGNEO-HXUWFJFHSA-N 1 2 426.513 2.368 1 0 IEAFLO O=Cc1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000035003442 563088774 /nfs/dbraw/zinc/08/87/74/563088774.db2.gz DMWFJBPGIWIXKH-JOCHJYFZSA-N 1 2 427.455 2.079 1 0 IEAFLO O[C@](Cn1cncn1)(C[NH+]1CCN(Cc2ccc(F)cc2)CC1)c1ccc(F)cc1F ZINC000040762295 563106261 /nfs/dbraw/zinc/10/62/61/563106261.db2.gz OTOSENRCMSLVMM-QFIPXVFZSA-N 1 2 431.462 2.401 1 0 IEAFLO O[C@](Cn1cncn1)(CN1CC[NH+](Cc2ccc(F)cc2)CC1)c1ccc(F)cc1F ZINC000040762295 563106262 /nfs/dbraw/zinc/10/62/62/563106262.db2.gz OTOSENRCMSLVMM-QFIPXVFZSA-N 1 2 431.462 2.401 1 0 IEAFLO Cc1ccc(C(=O)N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000040763469 563106478 /nfs/dbraw/zinc/10/64/78/563106478.db2.gz YSXVMPQKAZHVJY-QHCPKHFHSA-N 1 2 441.482 2.211 1 0 IEAFLO COc1cc(/C=c2\[nH]c3n(c2=O)[C@@H](c2ccc(F)cc2)CCN=3)ccc1-n1c[nH+]c(C)c1 ZINC000043203349 563119536 /nfs/dbraw/zinc/11/95/36/563119536.db2.gz XNJFOLAVDFJKKX-DEWISIQVSA-N 1 2 431.471 2.260 1 0 IEAFLO COc1ccccc1C(=O)N1CCN(c2nc(Nc3cc(C)[nH]n3)c3cccn3[nH+]2)CC1 ZINC000066105069 563158738 /nfs/dbraw/zinc/15/87/38/563158738.db2.gz LQCRFQWAROOYGX-UHFFFAOYSA-N 1 2 432.488 2.475 1 0 IEAFLO O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000006577378 132277792 /nfs/dbraw/zinc/27/77/92/132277792.db2.gz CVFWMSRKARBRNS-UHFFFAOYSA-N 1 2 440.507 2.126 3 0 IEAFLO Nc1c(F)c(N2C[C@H]3[C@@H](C2)C[C@@H]2C[C@@H]2[C@@H]3[NH3+])c(F)c2c1c(=O)c(C(=O)O)cn2[C@@H]1C[C@@H]1F ZINC000028388849 563054266 /nfs/dbraw/zinc/05/42/66/563054266.db2.gz GVOQBJKQFMZHNR-MPSBSBCBSA-N 1 2 448.445 2.263 1 0 IEAFLO CC(=O)c1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000028572270 563059570 /nfs/dbraw/zinc/05/95/70/563059570.db2.gz NUNPXYZTMBEMAC-QHCPKHFHSA-N 1 2 441.482 2.469 1 0 IEAFLO COc1cc2c[nH+]cc(Cc3nc4c(c(=O)n(C)c(=O)n4CC(C)C)n3C)c2cc1OC ZINC000028881927 563067839 /nfs/dbraw/zinc/06/78/39/563067839.db2.gz LUGIPRYODPEONB-UHFFFAOYSA-N 1 2 437.500 2.246 1 0 IEAFLO O=Cc1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000035003445 563088762 /nfs/dbraw/zinc/08/87/62/563088762.db2.gz DMWFJBPGIWIXKH-QFIPXVFZSA-N 1 2 427.455 2.079 1 0 IEAFLO O=C(C1CCC1)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)ccc21 ZINC000036079781 563090851 /nfs/dbraw/zinc/09/08/51/563090851.db2.gz XEVUVUBZKYVHQK-UHFFFAOYSA-N 1 2 426.542 2.282 3 0 IEAFLO O=C(c1ccc(F)cc1)N1CC[NH+](C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000040763424 563106445 /nfs/dbraw/zinc/10/64/45/563106445.db2.gz YVNZCOAPWBZXKT-QFIPXVFZSA-N 1 2 445.445 2.041 1 0 IEAFLO O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CC[NH+](Cc3cccnc3)CC2)c(F)c1 ZINC000040915528 563111333 /nfs/dbraw/zinc/11/13/33/563111333.db2.gz MQMFONFHHOKTJI-IBGZPJMESA-N 1 2 437.479 2.160 1 0 IEAFLO COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCCCC[C@H]2SC(=O)NC2=O)c1OC ZINC000045229579 563125942 /nfs/dbraw/zinc/12/59/42/563125942.db2.gz YSOXGQDMAQYTJU-OAHLLOKOSA-N 1 2 447.517 2.150 1 0 IEAFLO COC(=O)c1cc(OC(=O)c2ccc(OC)c(O)c2)c(OC)cc1CC[NH+]1CCOCC1 ZINC000045349662 563132187 /nfs/dbraw/zinc/13/21/87/563132187.db2.gz TWJGTUAYKMVDDY-UHFFFAOYSA-N 1 2 445.468 2.290 1 0 IEAFLO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2cccs2)C1 ZINC000049694032 563139030 /nfs/dbraw/zinc/13/90/30/563139030.db2.gz ZNRCQRSOSDGNPK-HQPKTYMTSA-N 1 2 438.575 2.294 3 0 IEAFLO O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CC[NH+](CC3CC3)CC2)C(=O)N1 ZINC000072106429 563163081 /nfs/dbraw/zinc/16/30/81/563163081.db2.gz ULEKRRIQMQVQCC-UHFFFAOYSA-N 1 2 434.496 2.068 1 0 IEAFLO COc1ccccc1N1CC[NH+]([C@@H]2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)CC1 ZINC000055090517 193935897 /nfs/dbraw/zinc/93/58/97/193935897.db2.gz FUAFICGDKTVZQF-GOSISDBHSA-N 1 2 433.578 2.010 1 0 IEAFLO COCc1nc2c([nH]1)c(OC)cc(-c1nc3ccc(N4CC[NH+](C)CC4)nc3[nH]1)c2OC ZINC000001658431 562924120 /nfs/dbraw/zinc/92/41/20/562924120.db2.gz OZPDECQZCLFBJQ-UHFFFAOYSA-N 1 2 437.504 2.417 1 0 IEAFLO COCc1nc2c([nH]1)c(OC)c(-c1nc3nc(N4CC[NH+](C)CC4)ccc3[nH]1)cc2OC ZINC000001658431 562924121 /nfs/dbraw/zinc/92/41/21/562924121.db2.gz OZPDECQZCLFBJQ-UHFFFAOYSA-N 1 2 437.504 2.417 1 0 IEAFLO O=S1(=O)c2ccccc2N=C2NC[C@@H](C[NH+]3CCN(c4ccccc4Cl)CC3)N21 ZINC000013780704 563006502 /nfs/dbraw/zinc/00/65/02/563006502.db2.gz DECUJUOSPLSJPH-HNNXBMFYSA-N 1 2 431.949 2.317 1 0 IEAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)NC4CCCCC4)CC3)ccc2s1 ZINC000022932363 563026254 /nfs/dbraw/zinc/02/62/54/563026254.db2.gz LECQEFOFEIRODW-LJQANCHMSA-N 1 2 446.617 2.411 1 0 IEAFLO C[NH+](C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3cccc(Cl)c3)[nH]c2=O)s1 ZINC000026576273 563033636 /nfs/dbraw/zinc/03/36/36/563033636.db2.gz QANNGEWJRYOEGP-LSQIQBGYSA-N 1 2 433.986 2.089 1 0 IEAFLO Nc1nc(NC2Cc3ccccc3C2)nc([C@H]2C[C@@H](O)[C@H](O)[C@H](OCc3ccccc3)C2)[nH+]1 ZINC000027441111 563042419 /nfs/dbraw/zinc/04/24/19/563042419.db2.gz LHJISUHUPXEOQI-PDGJWGCVSA-N 1 2 447.539 2.218 1 0 IEAFLO Nc1nc(NC2Cc3ccccc3C2)[nH+]c([C@H]2C[C@@H](O)[C@H](O)[C@H](OCc3ccccc3)C2)n1 ZINC000027441111 563042420 /nfs/dbraw/zinc/04/24/20/563042420.db2.gz LHJISUHUPXEOQI-PDGJWGCVSA-N 1 2 447.539 2.218 1 0 IEAFLO Cc1cccc(C(=O)N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 ZINC000040556609 563104502 /nfs/dbraw/zinc/10/45/02/563104502.db2.gz FSMXSXUMVRVOCD-HSZRJFAPSA-N 1 2 441.482 2.211 1 0 IEAFLO COc1cc2cccnc2c(N[C@H](C)CCCNC(=O)CN2C(=O)[C@H](C)[NH2+]C2(C)C)c1 ZINC000045246050 563126770 /nfs/dbraw/zinc/12/67/70/563126770.db2.gz MDUKSESGTYMERP-CVEARBPZSA-N 1 2 427.549 2.497 1 0 IEAFLO COc1ccc2nc(C(C)C)n(-c3nc(N4CCOCC4)[nH+]c(N4CCOCC4)n3)c2c1 ZINC000095584924 563188732 /nfs/dbraw/zinc/18/87/32/563188732.db2.gz VGHPEXHAAUGVIL-UHFFFAOYSA-N 1 2 439.520 2.016 1 0 IEAFLO Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH+]ccn2c1C ZINC000001483804 562922123 /nfs/dbraw/zinc/92/21/23/562922123.db2.gz YTPXTRPVTXEMKM-UHFFFAOYSA-N 1 2 430.512 2.479 1 0 IEAFLO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NCCc2nc(C)c(C)s2)cc1C ZINC000011813588 562979431 /nfs/dbraw/zinc/97/94/31/562979431.db2.gz IRGOSMWGRGBVDV-GOSISDBHSA-N 1 2 430.574 2.126 3 0 IEAFLO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)NCCc2nc(C)c(C)s2)cc1C ZINC000011813588 562979433 /nfs/dbraw/zinc/97/94/33/562979433.db2.gz IRGOSMWGRGBVDV-GOSISDBHSA-N 1 2 430.574 2.126 3 0 IEAFLO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[N@H+](C)[C@@H](CO)C(N)=O ZINC000013982913 563014186 /nfs/dbraw/zinc/01/41/86/563014186.db2.gz PFMSFEQGLHGUNF-INIZCTEOSA-N 1 2 433.871 2.453 1 0 IEAFLO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[N@@H+](C)[C@@H](CO)C(N)=O ZINC000013982913 563014188 /nfs/dbraw/zinc/01/41/88/563014188.db2.gz PFMSFEQGLHGUNF-INIZCTEOSA-N 1 2 433.871 2.453 1 0 IEAFLO Nc1c(Cl)cc([C@@H](O)C[NH+]2CCN(CCn3nc(Cl)ccc3=O)CC2)cc1Cl ZINC000026637069 563034297 /nfs/dbraw/zinc/03/42/97/563034297.db2.gz NLRDCWLJWHMEJE-HNNXBMFYSA-N 1 2 446.766 2.137 1 0 IEAFLO CCCCCCN(CCCCCC)c1[nH+]cnc2c1cnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000048998583 563134984 /nfs/dbraw/zinc/13/49/84/563134984.db2.gz ILIXLXAQXCIVEJ-JPAWQOSXSA-N 1 2 435.569 2.405 1 0 IEAFLO O=C(Cn1cnc2c1ncnc2NCc1ccccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000061945231 563151173 /nfs/dbraw/zinc/15/11/73/563151173.db2.gz RMHDHOOTIKYFHB-UHFFFAOYSA-N 1 2 428.500 2.182 3 0 IEAFLO COc1ccc(CC(=O)N2CCN(c3nc(Nc4cc(C)[nH]n4)c4cccn4[nH+]3)CC2)cc1 ZINC000066099176 563158087 /nfs/dbraw/zinc/15/80/87/563158087.db2.gz VGBCROSCXXBWEY-UHFFFAOYSA-N 1 2 446.515 2.404 1 0 IEAFLO CC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H]([NH3+])C(C)C)c(OCc2c[nH]c[nH+]2)c1)C(=O)[O-] ZINC000072142509 563164822 /nfs/dbraw/zinc/16/48/22/563164822.db2.gz JPXKGMXKGGSBMN-AGRHKRQWSA-N 1 2 445.520 2.140 1 0 IEAFLO CCCS(=O)(=O)N1CC[NH+](C2(CNC(=O)c3c(N)cccc3Cl)CCCC2)CC1 ZINC000095581807 563187654 /nfs/dbraw/zinc/18/76/54/563187654.db2.gz BEVJTLQAMFKBMN-UHFFFAOYSA-N 1 2 443.013 2.322 1 0 IEAFLO Cn1cc(CCNC(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2cccc(Oc3ccccc3)c2)cn1 ZINC000011874823 562979774 /nfs/dbraw/zinc/97/97/74/562979774.db2.gz WVWKTXARJBFMAM-QHCPKHFHSA-N 1 2 447.539 2.262 3 0 IEAFLO Cn1cc(CCNC(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2cccc(Oc3ccccc3)c2)cn1 ZINC000011874823 562979775 /nfs/dbraw/zinc/97/97/75/562979775.db2.gz WVWKTXARJBFMAM-QHCPKHFHSA-N 1 2 447.539 2.262 3 0 IEAFLO Cc1ccn(CCC(=O)N2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)n1 ZINC000012718454 562982972 /nfs/dbraw/zinc/98/29/72/562982972.db2.gz QRPCVAMFXRGWFN-OAQYLSRUSA-N 1 2 438.576 2.344 3 0 IEAFLO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCN(c2ccc(Cl)nn2)CC1 ZINC000013813972 563009124 /nfs/dbraw/zinc/00/91/24/563009124.db2.gz PEOVPQPILOWMQF-UHFFFAOYSA-N 1 2 426.304 2.353 1 0 IEAFLO NC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(NCCCn3cc[nH+]c3)ncc2c1=O ZINC000029126037 563074569 /nfs/dbraw/zinc/07/45/69/563074569.db2.gz MGRJMAGYOCJHLZ-UHFFFAOYSA-N 1 2 429.484 2.067 1 0 IEAFLO CCSc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000029210870 563076601 /nfs/dbraw/zinc/07/66/01/563076601.db2.gz OKPVGYMCFOVOMW-QGZVFWFLSA-N 1 2 449.598 2.077 1 0 IEAFLO CCSc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000029210870 563076602 /nfs/dbraw/zinc/07/66/02/563076602.db2.gz OKPVGYMCFOVOMW-QGZVFWFLSA-N 1 2 449.598 2.077 1 0 IEAFLO O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c1c(F)cnc2-n1cc[nH+]c1 ZINC000034820945 563088066 /nfs/dbraw/zinc/08/80/66/563088066.db2.gz NRTHYOYLKISKON-UHFFFAOYSA-N 1 2 446.442 2.055 1 0 IEAFLO CCc1cc(N2CCC[C@@H]2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2cc[nH+]c2)n1 ZINC000035273349 563089687 /nfs/dbraw/zinc/08/96/87/563089687.db2.gz BXVNHBCLUUHXBC-GOSISDBHSA-N 1 2 434.500 2.281 1 0 IEAFLO COc1ccc(S(=O)(=O)NCCC[NH+]2CCN(c3ccc(C(C)=O)cc3)CC2)cc1 ZINC000040973566 563115012 /nfs/dbraw/zinc/11/50/12/563115012.db2.gz XCHYRYZHEDXDMU-UHFFFAOYSA-N 1 2 431.558 2.388 1 0 IEAFLO COc1cc2cccnc2c(N[C@@H](C)CCCNC(=O)CN2C(=O)[C@H](C)[NH2+]C2(C)C)c1 ZINC000045246051 563126758 /nfs/dbraw/zinc/12/67/58/563126758.db2.gz MDUKSESGTYMERP-HOTGVXAUSA-N 1 2 427.549 2.497 1 0 IEAFLO CC[NH2+]CC(=O)O[C@@]1(CC)c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3 ZINC000072319406 563168547 /nfs/dbraw/zinc/16/85/47/563168547.db2.gz LGRLXBVOUKAFGC-DEOSSOPVSA-N 1 2 433.464 2.240 1 0 IEAFLO CN1C(=O)N(CC[NH+]2CCOCC2)C[C@@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl ZINC000095553086 563181006 /nfs/dbraw/zinc/18/10/06/563181006.db2.gz UVRHNTQEWNNUFT-OAHLLOKOSA-N 1 2 448.873 2.043 1 0 IEAFLO COc1ccc2c(c1)nc(C(C)C)n2-c1nc(N2CCOCC2)[nH+]c(N2CCOCC2)n1 ZINC000095582085 563187785 /nfs/dbraw/zinc/18/77/85/563187785.db2.gz MBYHRKYXXULHCG-UHFFFAOYSA-N 1 2 439.520 2.016 1 0 IEAFLO CCOC(=O)N1CC[NH+](CCC(=O)N[C@H]2C(=O)CC[C@@]3(C)c4cc(C)ccc4O[C@@H]23)CC1 ZINC000095696845 563194397 /nfs/dbraw/zinc/19/43/97/563194397.db2.gz PNAWQVLYCJEUEY-FIXSFTCYSA-N 1 2 443.544 2.026 1 0 IEAFLO Nc1nc(N)c2c([nH+]1)NC[C@H](COC(=O)CCc1ccc(C(=O)c3ccccc3)cc1)N2 ZINC000013474464 562988720 /nfs/dbraw/zinc/98/87/20/562988720.db2.gz WODFQUPEKIJREU-QGZVFWFLSA-N 1 2 432.484 2.254 1 0 IEAFLO Nc1nc(N)c2c([nH+]1)NC[C@@H](COC(=O)CCc1ccc(C(=O)c3ccccc3)cc1)N2 ZINC000013474465 562988748 /nfs/dbraw/zinc/98/87/48/562988748.db2.gz WODFQUPEKIJREU-KRWDZBQOSA-N 1 2 432.484 2.254 1 0 IEAFLO O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)[nH]c(=S)n(Cc1ccccc1)c2=O ZINC000020102495 563023590 /nfs/dbraw/zinc/02/35/90/563023590.db2.gz DNATVQWKIMNHCU-UHFFFAOYSA-N 1 2 438.553 2.186 1 0 IEAFLO CC[NH+](CC)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)s1 ZINC000026575977 563033605 /nfs/dbraw/zinc/03/36/05/563033605.db2.gz STHLBJKFDIJGPQ-DJTQBEGKSA-N 1 2 427.595 2.216 1 0 IEAFLO O=C(c1ccc(F)cc1)N1CC[NH+](C[C@H](O)COc2ccc3c(c2)SCC(=O)N3)CC1 ZINC000027524171 563043012 /nfs/dbraw/zinc/04/30/12/563043012.db2.gz WIDNJWUXNYEJOQ-KRWDZBQOSA-N 1 2 445.516 2.068 1 0 IEAFLO O=C(c1ccc(F)cc1)N1CC[NH+](C[C@@H](O)COc2ccc3c(c2)NC(=O)CS3)CC1 ZINC000027525980 563043250 /nfs/dbraw/zinc/04/32/50/563043250.db2.gz NTSJCWZFZFAXEP-QGZVFWFLSA-N 1 2 445.516 2.068 1 0 IEAFLO CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(NCC[NH+]4CCOCC4)c3c2)c1 ZINC000033362346 563084434 /nfs/dbraw/zinc/08/44/34/563084434.db2.gz PBFFHGRTFIRIGK-UHFFFAOYSA-N 1 2 427.530 2.412 1 0 IEAFLO COc1ccc(C[NH+]2CCN(CC(=O)Nc3ccc4c(c3)CCc3nnc(C)n3-4)CC2)cc1 ZINC000040380228 563099600 /nfs/dbraw/zinc/09/96/00/563099600.db2.gz LWQHQXKCLWVLLQ-UHFFFAOYSA-N 1 2 446.555 2.439 1 0 IEAFLO O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CC[NH+](Cc3ccccn3)CC2)c(F)c1 ZINC000040406444 563101341 /nfs/dbraw/zinc/10/13/41/563101341.db2.gz JSKCFDXOOQTXCW-IBGZPJMESA-N 1 2 437.479 2.160 1 0 IEAFLO Nc1c(F)c(N2C[C@H]3[C@@H](C2)CC[C@H]2C[C@]23[NH3+])c(F)c2c1c(=O)c(C(=O)O)cn2[C@@H]1C[C@@H]1F ZINC000040741652 563106145 /nfs/dbraw/zinc/10/61/45/563106145.db2.gz FFNFFMJHNLOZES-NOJUHQDYSA-N 1 2 448.445 2.407 1 0 IEAFLO O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CC[NH+](Cc3ccoc3)CC2)c(F)c1 ZINC000040898018 563110691 /nfs/dbraw/zinc/11/06/91/563110691.db2.gz JSGRAKJAPCWCSL-SFHVURJKSA-N 1 2 426.452 2.358 1 0 IEAFLO O=C(Nc1c[nH]nc1-c1nc2cc(C[NH+]3CCOCC3)ccc2[nH]1)NC1CCOCC1 ZINC000040954688 563114496 /nfs/dbraw/zinc/11/44/96/563114496.db2.gz FQVJSQJPMQVZKV-UHFFFAOYSA-N 1 2 425.493 2.086 1 0 IEAFLO O=C(Nc1c[nH]nc1-c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1)NC1CCOCC1 ZINC000040954688 563114497 /nfs/dbraw/zinc/11/44/97/563114497.db2.gz FQVJSQJPMQVZKV-UHFFFAOYSA-N 1 2 425.493 2.086 1 0 IEAFLO COc1ccccc1N1CC[NH+](CCN2C(=O)[C@H]3Oc4ccccc4[C@H]3N(C)C2=O)CC1 ZINC000040977284 563115496 /nfs/dbraw/zinc/11/54/96/563115496.db2.gz ZZWVNTAISAHQHB-YADHBBJMSA-N 1 2 436.512 2.214 1 0 IEAFLO COc1ccccc1N1CC[NH+](CCN2C(=O)[C@@H]3Oc4ccccc4[C@@H]3N(C)C2=O)CC1 ZINC000040977290 563115514 /nfs/dbraw/zinc/11/55/14/563115514.db2.gz ZZWVNTAISAHQHB-FCHUYYIVSA-N 1 2 436.512 2.214 1 0 IEAFLO CC(C)C[C@H](C(N)=O)N(CCCC[NH+]1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095554339 563181069 /nfs/dbraw/zinc/18/10/69/563181069.db2.gz JWFOOZPONCCWHG-LJQANCHMSA-N 1 2 446.013 2.343 1 0 IEAFLO CNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)[NH2+]Cc3cnn[nH]3)n(C)n2)ccn1 ZINC000096284436 563197301 /nfs/dbraw/zinc/19/73/01/563197301.db2.gz JMPSEFXATHMJIG-IBGZPJMESA-N 1 2 449.494 2.121 1 0 IEAFLO COc1cc2[nH+]c(N3CCN(C(=O)CC(=O)c4ccccc4)CC3)nc(N)c2cc1OC ZINC000000600636 562918659 /nfs/dbraw/zinc/91/86/59/562918659.db2.gz PXWNTBGUQKWMOQ-UHFFFAOYSA-N 1 2 435.484 2.151 1 0 IEAFLO CC(=O)N(C)C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000013746554 563004020 /nfs/dbraw/zinc/00/40/20/563004020.db2.gz CZVUUZSFHSVFQZ-JOCHJYFZSA-N 1 2 447.583 2.496 1 0 IEAFLO CCn1nc(C)cc1C(=O)N1CCC[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020449239 563025011 /nfs/dbraw/zinc/02/50/11/563025011.db2.gz XBFRBXHDXSXOKN-HXUWFJFHSA-N 1 2 439.560 2.363 3 0 IEAFLO CCn1nc(C)cc1C(=O)N1CCC[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020449241 563025024 /nfs/dbraw/zinc/02/50/24/563025024.db2.gz XBFRBXHDXSXOKN-FQEVSTJZSA-N 1 2 439.560 2.363 3 0 IEAFLO CCCN1C[C@]2(NS1(=O)=O)[C@@H]1CC[C@H]2Cc2ccc(/C=C/C[NH+]3CCOCC3)cc2C1 ZINC000028526633 563056988 /nfs/dbraw/zinc/05/69/88/563056988.db2.gz VBEOQNLXYDKJOJ-OPQYPBEISA-N 1 2 445.629 2.456 1 0 IEAFLO O=C(CN1CCCC[C@H]1C[NH+]1CCOCC1)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029463708 563080189 /nfs/dbraw/zinc/08/01/89/563080189.db2.gz MYYVOWFUESVPAD-SFHVURJKSA-N 1 2 435.528 2.499 1 0 IEAFLO O=C(C[N@@H+]1CCCC[C@H]1CN1CCOCC1)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029463708 563080190 /nfs/dbraw/zinc/08/01/90/563080190.db2.gz MYYVOWFUESVPAD-SFHVURJKSA-N 1 2 435.528 2.499 1 0 IEAFLO O=C(C[N@H+]1CCCC[C@H]1CN1CCOCC1)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029463708 563080192 /nfs/dbraw/zinc/08/01/92/563080192.db2.gz MYYVOWFUESVPAD-SFHVURJKSA-N 1 2 435.528 2.499 1 0 IEAFLO O[C@](Cn1cncn1)(C[NH+]1CCN(Cc2ccccc2F)CC1)c1ccc(F)cc1F ZINC000040564102 563104608 /nfs/dbraw/zinc/10/46/08/563104608.db2.gz KRTHZMVDYCGDBQ-QFIPXVFZSA-N 1 2 431.462 2.401 1 0 IEAFLO O[C@](Cn1cncn1)(CN1CC[NH+](Cc2ccccc2F)CC1)c1ccc(F)cc1F ZINC000040564102 563104609 /nfs/dbraw/zinc/10/46/09/563104609.db2.gz KRTHZMVDYCGDBQ-QFIPXVFZSA-N 1 2 431.462 2.401 1 0 IEAFLO CCOCc1c(C(=O)NCc2c[nH+]cn2C)cnn1-c1ncc(C)c(N2CCCCC2)n1 ZINC000096273273 563196828 /nfs/dbraw/zinc/19/68/28/563196828.db2.gz ATOKVTDUHKZLMB-UHFFFAOYSA-N 1 2 438.536 2.161 1 0 in-vitro IEAFLO CCNC(=O)c1ccc(N2CC[NH+](Cc3cc4c(c(OC)c3)O[C@@H](C)C(=O)N4)CC2)cc1 ZINC000096274144 563197104 /nfs/dbraw/zinc/19/71/04/563197104.db2.gz QDUAZTRDSVEUIJ-INIZCTEOSA-N 1 2 438.528 2.487 1 0 IEAFLO Cc1c2c(OCCNC(=O)OC(C)(C)C)cc(O)cc2oc(=O)c1N1CC[NH+](C)CC1 ZINC000096914049 563197974 /nfs/dbraw/zinc/19/79/74/563197974.db2.gz IUWOSFOWRCVTHQ-UHFFFAOYSA-N 1 2 433.505 2.462 1 0 IEAFLO C[NH2+]CC(=O)O[C@@H](CCc1ccc(O)c(OC)c1)C[C@@H](CCC[C@H](C)O)OC(C)=O ZINC000085596858 291333321 /nfs/dbraw/zinc/33/33/21/291333321.db2.gz SZHZUFRUQWLKNX-IPELMVKDSA-N 1 2 425.522 2.338 1 0 biogenic,in-vitro IEAFLO O=C(CCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000003785226 562937747 /nfs/dbraw/zinc/93/77/47/562937747.db2.gz AHAMWNMLBCJHPT-UHFFFAOYSA-N 1 2 432.484 2.307 1 0 IEAFLO COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NCCc2nc(C)c(C)s2)cc1C ZINC000011813586 562979376 /nfs/dbraw/zinc/97/93/76/562979376.db2.gz IRGOSMWGRGBVDV-SFHVURJKSA-N 1 2 430.574 2.126 3 0 IEAFLO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCCc2nc(C)c(C)s2)cc1C ZINC000011813586 562979377 /nfs/dbraw/zinc/97/93/77/562979377.db2.gz IRGOSMWGRGBVDV-SFHVURJKSA-N 1 2 430.574 2.126 3 0 IEAFLO CCO[C@@H]1OC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=C[C@H](C)[C@H]1CCCO ZINC000013656859 562999380 /nfs/dbraw/zinc/99/93/80/562999380.db2.gz JNYPXGFYPDRDGO-RGZWJVDOSA-N 1 2 446.544 2.361 3 0 IEAFLO C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H]([NH+]5CCOCC5)C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO ZINC000013762200 563005399 /nfs/dbraw/zinc/00/53/99/563005399.db2.gz LUXQFIBFTFOCJZ-NAWURPBPSA-N 1 2 433.589 2.057 1 0 IEAFLO NC(=O)c1cc2c(cncc2Oc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)s1 ZINC000013864438 563013638 /nfs/dbraw/zinc/01/36/38/563013638.db2.gz QUIFQBCVAANHQK-UHFFFAOYSA-N 1 2 426.498 2.250 1 0 IEAFLO O[C@@H](COc1ncnc2[nH]cnc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022935819 563026456 /nfs/dbraw/zinc/02/64/56/563026456.db2.gz FHXMJQFJPPIOBL-OAQYLSRUSA-N 1 2 444.539 2.500 1 0 IEAFLO CC(=O)Nc1ccc([C@@H](O)C[NH+]2CCN(c3cn[nH]c(=O)c3Cl)CC2)cc1Cl ZINC000026664049 563035095 /nfs/dbraw/zinc/03/50/95/563035095.db2.gz CHKRRRNKQUIMKV-INIZCTEOSA-N 1 2 426.304 2.303 1 0 IEAFLO CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CC[C@H](C(=O)c3csc(C[NH+]4CCCC4)n3)[C@H]12 ZINC000027307908 563041270 /nfs/dbraw/zinc/04/12/70/563041270.db2.gz VSOMYQFJDJUIDG-PLYYQAHHSA-N 1 2 439.603 2.390 1 0 IEAFLO COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1NC(=O)[C@H](C)[NH3+] ZINC000034012703 563085324 /nfs/dbraw/zinc/08/53/24/563085324.db2.gz OLSWJFFYDDEIBL-LURJTMIESA-N 1 2 439.362 2.477 1 0 IEAFLO COc1ccc(S(=O)(=O)NCCC[NH+]2CCN(C(=O)OCc3ccccc3)CC2)cc1 ZINC000040430344 563103365 /nfs/dbraw/zinc/10/33/65/563103365.db2.gz YUHQNLPCANLKGQ-UHFFFAOYSA-N 1 2 447.557 2.318 1 0 IEAFLO CC(=O)OC[C@@H]1C[N@H+](Cc2ccccc2)C[C@H](n2cnc3c2ncnc3N2CCCC2)O1 ZINC000061909011 563149055 /nfs/dbraw/zinc/14/90/55/563149055.db2.gz YIIMDPFPUHZTTA-VQTJNVASSA-N 1 2 436.516 2.389 3 0 IEAFLO CC(=O)OC[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H](n2cnc3c2ncnc3N2CCCC2)O1 ZINC000061909011 563149056 /nfs/dbraw/zinc/14/90/56/563149056.db2.gz YIIMDPFPUHZTTA-VQTJNVASSA-N 1 2 436.516 2.389 3 0 IEAFLO C[C@@H]1CO[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)[nH+]c(N)n1 ZINC000071316200 563162010 /nfs/dbraw/zinc/16/20/10/563162010.db2.gz JTGMDPHLGBACAV-YJYMSZOUSA-N 1 2 444.499 2.417 1 0 IEAFLO CCCCCOc1c(OC)ccc2cc(C(=O)NCC[NH+]3CCOCC3)c(=O)n(C)c21 ZINC000072180352 563166833 /nfs/dbraw/zinc/16/68/33/563166833.db2.gz LUVUCWNTDYQNSF-UHFFFAOYSA-N 1 2 431.533 2.178 1 0 IEAFLO CNC(=O)c1ccc(N2CC[NH+](Cc3cc4c(c(OC)c3)O[C@H](C)C(=O)N4)CC2)c(C)c1 ZINC000096274105 563197047 /nfs/dbraw/zinc/19/70/47/563197047.db2.gz RYIVIHMEZGCXHY-MRXNPFEDSA-N 1 2 438.528 2.405 1 0 IEAFLO