smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CC[NH+]([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(Cl)cc32)CC1 ZINC000022937769 202095146 /nfs/dbraw/zinc/09/51/46/202095146.db2.gz JBFVCXODUHNOEN-AZUAARDMSA-N 1 2 344.861 4.303 1 0 EIAFLO O=C(c1cn(Cc2c[nH]c[nH+]2)cc1-c1ccccc1)c1ccccc1 ZINC000026742210 202148034 /nfs/dbraw/zinc/14/80/34/202148034.db2.gz MMYHHNSSBQWAPJ-UHFFFAOYSA-N 1 2 327.387 4.158 1 0 EIAFLO O=C(Nc1ccccc1)N1CCC(c2[nH]cc[nH+]2)(c2ccccc2)CC1 ZINC000028566249 202172907 /nfs/dbraw/zinc/17/29/07/202172907.db2.gz VTJBQJWBRDVWQF-UHFFFAOYSA-N 1 2 346.434 4.024 1 0 EIAFLO Clc1ccc([C@@]2(Cn3cc[nH+]c3)OC[C@H](c3ccccc3)O2)cc1 ZINC000028768170 201387590 /nfs/dbraw/zinc/38/75/90/201387590.db2.gz CNTTWQOWWZEXEQ-MOPGFXCFSA-N 1 2 340.810 4.178 1 0 EIAFLO COC(=O)[C@H](C)[C@H](c1ccc(Nc2ccccc2)cc1)n1cc[nH+]c1 ZINC000071296785 203090697 /nfs/dbraw/zinc/09/06/97/203090697.db2.gz ILLCEQLCOSHXQR-DNVCBOLYSA-N 1 2 335.407 4.025 1 0 EIAFLO COc1cccc(CNc2cc3c(c[nH+]2)[nH]c2ccccc23)c1OC ZINC000072176876 203181846 /nfs/dbraw/zinc/18/18/46/203181846.db2.gz MQIDSKWRKZYQBU-UHFFFAOYSA-N 1 2 333.391 4.345 1 0 EIAFLO C[C@H]1C[NH+](Cc2coc(-c3ccc(Cl)cc3Cl)n2)C[C@H](C)O1 ZINC000072182585 203182785 /nfs/dbraw/zinc/18/27/85/203182785.db2.gz AEKGQDSJZJJMPE-QWRGUYRKSA-N 1 2 341.238 4.258 1 0 EIAFLO CCCCC[C@@H](C)[NH2+]Cc1coc(-c2cc(C(C)=O)ccc2O)n1 ZINC000072185259 203183249 /nfs/dbraw/zinc/18/32/49/203183249.db2.gz KRBOCGLSNOBVGP-CYBMUJFWSA-N 1 2 330.428 4.308 1 0 EIAFLO CCc1nc2cccnc2n1-c1ccc(Nc2ccc(C)c[nH+]2)cc1 ZINC000169352725 206553910 /nfs/dbraw/zinc/55/39/10/206553910.db2.gz DJDQTCZAFYTKNQ-UHFFFAOYSA-N 1 2 329.407 4.430 1 0 EIAFLO CN1CC[NH+]([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(Cl)cc32)CC1 ZINC000022937776 202095231 /nfs/dbraw/zinc/09/52/31/202095231.db2.gz JBFVCXODUHNOEN-UYAOXDASSA-N 1 2 344.861 4.303 1 0 EIAFLO CCCN1CC[N@H+](CCC)[C@H]2c3c(C)c4ccccc4n3CC[C@@H]21 ZINC000027307370 202154287 /nfs/dbraw/zinc/15/42/87/202154287.db2.gz RFFFXCJAXQLALO-PZJWPPBQSA-N 1 2 325.500 4.201 1 0 EIAFLO CCCN1CC[N@@H+](CCC)[C@H]2c3c(C)c4ccccc4n3CC[C@@H]21 ZINC000027307370 202154291 /nfs/dbraw/zinc/15/42/91/202154291.db2.gz RFFFXCJAXQLALO-PZJWPPBQSA-N 1 2 325.500 4.201 1 0 EIAFLO CC[C@@H](C)c1ccc([C@@H](c2cc(C)ns2)N2CC[NH+](C)CC2)cc1 ZINC000028252675 202167524 /nfs/dbraw/zinc/16/75/24/202167524.db2.gz SFWTUIATIJIIIF-QRWLVFNGSA-N 1 2 343.540 4.302 1 0 EIAFLO CC[C@@H](C)c1ccc([C@@H](c2cc(C)ns2)[NH+]2CCN(C)CC2)cc1 ZINC000028252675 202167527 /nfs/dbraw/zinc/16/75/27/202167527.db2.gz SFWTUIATIJIIIF-QRWLVFNGSA-N 1 2 343.540 4.302 1 0 EIAFLO CNC1=[NH+]c2ncccc2C(c2cccs2)=N[C@H]1c1cccs1 ZINC000035930328 202310182 /nfs/dbraw/zinc/31/01/82/202310182.db2.gz JBRNKNLCAPYPAD-HNNXBMFYSA-N 1 2 338.461 4.046 1 0 EIAFLO COc1cc(-c2cnn(Cc3ccccc3)c2)ccc1-n1c[nH+]c(C)c1 ZINC000072113348 203162196 /nfs/dbraw/zinc/16/21/96/203162196.db2.gz KRETZLLAXYHJGW-UHFFFAOYSA-N 1 2 344.418 4.101 1 0 EIAFLO COc1cc(CNc2cc3c(c[nH+]2)[nH]c2ccccc23)cc(OC)c1 ZINC000072175178 203182172 /nfs/dbraw/zinc/18/21/72/203182172.db2.gz UDRFZICUXRMZJN-UHFFFAOYSA-N 1 2 333.391 4.345 1 0 EIAFLO C[N@H+](Cc1nc2ccc(Cl)cc2[nH]1)Cc1cccc2cccnc21 ZINC000103275923 204071361 /nfs/dbraw/zinc/07/13/61/204071361.db2.gz MLWYWTOZLOQOFG-UHFFFAOYSA-N 1 2 336.826 4.397 1 0 EIAFLO C[N@@H+](Cc1nc2ccc(Cl)cc2[nH]1)Cc1cccc2cccnc21 ZINC000103275923 204071365 /nfs/dbraw/zinc/07/13/65/204071365.db2.gz MLWYWTOZLOQOFG-UHFFFAOYSA-N 1 2 336.826 4.397 1 0 EIAFLO Cc1[nH]c2ccc(N3C(=O)CS[C@@H]3c3c[nH]c4ccccc43)cc2[nH+]1 ZINC000028652022 202174259 /nfs/dbraw/zinc/17/42/59/202174259.db2.gz LPWPNHIFDAWDEW-LJQANCHMSA-N 1 2 348.431 4.131 1 0 EIAFLO Cc1[nH]c2cc(N3C(=O)CS[C@@H]3c3c[nH]c4ccccc43)ccc2[nH+]1 ZINC000028652022 202174263 /nfs/dbraw/zinc/17/42/63/202174263.db2.gz LPWPNHIFDAWDEW-LJQANCHMSA-N 1 2 348.431 4.131 1 0 EIAFLO Cc1c(NC2CC2)[nH+]c(Cc2ccccc2)nc1N1CCCCCC1 ZINC000034802291 202277234 /nfs/dbraw/zinc/27/72/34/202277234.db2.gz AJIDPCFITULIMR-UHFFFAOYSA-N 1 2 336.483 4.331 1 0 EIAFLO Cc1c(NC2CC2)nc(Cc2ccccc2)[nH+]c1N1CCCCCC1 ZINC000034802291 202277238 /nfs/dbraw/zinc/27/72/38/202277238.db2.gz AJIDPCFITULIMR-UHFFFAOYSA-N 1 2 336.483 4.331 1 0 EIAFLO CCCc1[nH+]c2ccccc2n1[C@@H](CCSC)C(=O)NC(C)(C)C ZINC000095604530 203766836 /nfs/dbraw/zinc/76/68/36/203766836.db2.gz HDYHMXHMJVFTRU-INIZCTEOSA-N 1 2 347.528 4.198 3 0 EIAFLO CC[C@H](C)c1ccc([C@H](c2cc(C)ns2)N2CC[NH+](C)CC2)cc1 ZINC000028252668 202167979 /nfs/dbraw/zinc/16/79/79/202167979.db2.gz SFWTUIATIJIIIF-MGPUTAFESA-N 1 2 343.540 4.302 1 0 EIAFLO CC[C@H](C)c1ccc([C@H](c2cc(C)ns2)[NH+]2CCN(C)CC2)cc1 ZINC000028252668 202167982 /nfs/dbraw/zinc/16/79/82/202167982.db2.gz SFWTUIATIJIIIF-MGPUTAFESA-N 1 2 343.540 4.302 1 0 EIAFLO C(=C\n1ncc2c1nc[nH+]c2NCc1ccccc1)\c1ccccc1 ZINC000028570662 202172895 /nfs/dbraw/zinc/17/28/95/202172895.db2.gz KSPKIACREMHZGI-QXMHVHEDSA-N 1 2 327.391 4.066 1 0 EIAFLO Clc1ccc([C@]2(Cn3cc[nH+]c3)OC[C@@H](c3ccccc3)O2)cc1 ZINC000028768168 201388187 /nfs/dbraw/zinc/38/81/87/201388187.db2.gz CNTTWQOWWZEXEQ-RBUKOAKNSA-N 1 2 340.810 4.178 1 0 EIAFLO O=C1Nc2ccccc2/C1=C\c1[nH+]c(-c2ccccc2)n2ccccc12 ZINC000072107258 203162771 /nfs/dbraw/zinc/16/27/71/203162771.db2.gz JUGWZXOJPWPORQ-SAPNQHFASA-N 1 2 337.382 4.494 1 0 EIAFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@H](C)C1C(=O)OCCC ZINC000026850219 202149453 /nfs/dbraw/zinc/14/94/53/202149453.db2.gz BJGGUDOLAARRLL-KMJMQOOCSA-N 1 2 343.423 4.268 1 0 EIAFLO CCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1cc[nH+]c(N)c1 ZINC000026978919 202150427 /nfs/dbraw/zinc/15/04/27/202150427.db2.gz FJUIICXYIIRUCU-UHFFFAOYSA-N 1 2 342.443 4.465 1 0 EIAFLO CC(C)=CC[N@@H+]1CCn2c(=S)[nH]c3cc(Cl)c4c(c32)[C@@H]1CC4 ZINC000027870845 202161540 /nfs/dbraw/zinc/16/15/40/202161540.db2.gz IDVVAKCLRRWZNG-AWEZNQCLSA-N 1 2 333.888 4.248 1 0 EIAFLO CC(C)=CC[N@H+]1CCn2c(=S)[nH]c3cc(Cl)c4c(c32)[C@@H]1CC4 ZINC000027870845 202161543 /nfs/dbraw/zinc/16/15/43/202161543.db2.gz IDVVAKCLRRWZNG-AWEZNQCLSA-N 1 2 333.888 4.248 1 0 EIAFLO Cc1ccc(-c2[nH]cc[nH+]2)cc1-c1ccc(C(=O)NCC2CC2)cc1 ZINC000029130832 202182044 /nfs/dbraw/zinc/18/20/44/202182044.db2.gz GUBQMVZGYLUUSM-UHFFFAOYSA-N 1 2 331.419 4.192 1 0 EIAFLO COCc1cc2c([nH+]c(C)n2C)c2c1CC[C@@H](c1ccccc1C)O2 ZINC000034602436 202274043 /nfs/dbraw/zinc/27/40/43/202274043.db2.gz LRYNMPXTHXKRSL-IBGZPJMESA-N 1 2 336.435 4.403 1 0 EIAFLO CCc1cccc2c1N(CC)C(=N)[N@@H+]2CC(=O)c1ccc(Cl)cc1 ZINC000102967253 204056456 /nfs/dbraw/zinc/05/64/56/204056456.db2.gz XRHFREMWIGNGGS-UHFFFAOYSA-N 1 2 341.842 4.041 1 0 EIAFLO CCc1cccc2c1N(CC)C(=N)[N@H+]2CC(=O)c1ccc(Cl)cc1 ZINC000102967253 204056459 /nfs/dbraw/zinc/05/64/59/204056459.db2.gz XRHFREMWIGNGGS-UHFFFAOYSA-N 1 2 341.842 4.041 1 0 EIAFLO O=c1cc(-c2ccc(Cl)cc2)oc2cc(Cn3cc[nH+]c3)ccc12 ZINC000103219214 204067860 /nfs/dbraw/zinc/06/78/60/204067860.db2.gz DIPWXSXKOMLDSL-UHFFFAOYSA-N 1 2 336.778 4.358 1 0 EIAFLO COc1cc2cc[nH+]c(Cc3cccc(F)c3)c2cc1OCCF ZINC000072106158 203163046 /nfs/dbraw/zinc/16/30/46/203163046.db2.gz QMJOTZLUOYHKFI-UHFFFAOYSA-N 1 2 329.346 4.322 1 0 EIAFLO C[C@@H]1C[NH+](Cc2coc(-c3ccc(Cl)cc3Cl)n2)C[C@@H](C)O1 ZINC000072182586 203182067 /nfs/dbraw/zinc/18/20/67/203182067.db2.gz AEKGQDSJZJJMPE-GHMZBOCLSA-N 1 2 341.238 4.258 1 0 EIAFLO O=c1cc(-c2ccc(Cl)cc2)oc2ccc(Cn3cc[nH+]c3)cc12 ZINC000103217763 204067193 /nfs/dbraw/zinc/06/71/93/204067193.db2.gz BYBRGUXARMNEKR-UHFFFAOYSA-N 1 2 336.778 4.358 1 0 EIAFLO Cc1ccc(Oc2ccc3c(Cn4cc[nH+]c4)cc(=O)oc3c2)cc1 ZINC000066111623 215013866 /nfs/dbraw/zinc/01/38/66/215013866.db2.gz NVYLTWJDGUXFDW-UHFFFAOYSA-N 1 2 332.359 4.139 1 0 EIAFLO Nc1nc(-c2ccc(Cl)cc2)cc(-c2ccc(-n3cc[nH+]c3)cc2)n1 ZINC000103179982 219266934 /nfs/dbraw/zinc/26/69/34/219266934.db2.gz MQVXEQOHYVMICW-UHFFFAOYSA-N 1 2 347.809 4.232 1 0 EIAFLO COc1cc[nH+]cc1[C@H](OC(=O)N(C)C)c1cccc2ccccc21 ZINC000103198767 219268669 /nfs/dbraw/zinc/26/86/69/219268669.db2.gz ZUSNVBRKVPDKMY-LJQANCHMSA-N 1 2 336.391 4.031 1 0 EIAFLO CO[C@H]1CC[C@@H](C(=O)c2ccc3[nH+]c4c(cc3c2)CCCN4C)CC1 ZINC000100996140 219114019 /nfs/dbraw/zinc/11/40/19/219114019.db2.gz FEMYXLZHLZHXFH-PPUGGXLSSA-N 1 2 338.451 4.005 1 0 EIAFLO Brc1ccccc1Oc1nc2ccccc2n2c[nH+]cc12 ZINC000000017806 208549402 /nfs/dbraw/zinc/54/94/02/208549402.db2.gz KFDAGDRVPWWLRT-UHFFFAOYSA-N 1 2 340.180 4.437 1 0 EIAFLO Cc1ccccc1N1CCN(c2[nH+]c3ccccc3n2CC2CC2)CC1 ZINC000169304260 226238946 /nfs/dbraw/zinc/23/89/46/226238946.db2.gz IVQVSICGEXJWRU-UHFFFAOYSA-N 1 2 346.478 4.081 1 0 EIAFLO Brc1ccc2[nH+]c3cc(Nc4ccccc4)ncn3c2c1 ZINC000103266962 219278927 /nfs/dbraw/zinc/27/89/27/219278927.db2.gz NXOVFROFMLIDMP-UHFFFAOYSA-N 1 2 339.196 4.389 1 0 EIAFLO Cc1ccc(C2=NN(C)[C@H](c3ccc(C)cc3)[C@@H]2n2cc[nH+]c2)cc1 ZINC000040836178 213391126 /nfs/dbraw/zinc/39/11/26/213391126.db2.gz UJCKNTQRFZTYEV-NHCUHLMSSA-N 1 2 330.435 4.132 1 0 EIAFLO [NH2+]=C(Nc1ccc2c(c1)N(C1CCSCC1)CC2)c1cccs1 ZINC000073297341 216374597 /nfs/dbraw/zinc/37/45/97/216374597.db2.gz HZFUGRVPOVKIMY-UHFFFAOYSA-N 1 2 343.521 4.444 1 0 EIAFLO Cn1c2ccccc2n(CCOc2ccc(-c3ccccc3)cc2)c1=[NH2+] ZINC000169310410 226240779 /nfs/dbraw/zinc/24/07/79/226240779.db2.gz UGKDDPBDIQEZDD-UHFFFAOYSA-N 1 2 343.430 4.205 1 0 EIAFLO COc1ccc(CNc2cc3c(c[nH+]2)[nH]c2ccccc23)cc1OC ZINC000072176186 216065375 /nfs/dbraw/zinc/06/53/75/216065375.db2.gz HBLRZVSATGYPAV-UHFFFAOYSA-N 1 2 333.391 4.345 1 0 EIAFLO COc1cccc(OC)c1CNc1cc2c(c[nH+]1)[nH]c1ccccc12 ZINC000072176779 216065616 /nfs/dbraw/zinc/06/56/16/216065616.db2.gz ZZAAAFCAKUUFKI-UHFFFAOYSA-N 1 2 333.391 4.345 1 0 EIAFLO CN1CC[NH+]([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(Cl)cc32)CC1 ZINC000022937773 212337327 /nfs/dbraw/zinc/33/73/27/212337327.db2.gz JBFVCXODUHNOEN-ICSRJNTNSA-N 1 2 344.861 4.303 1 0 EIAFLO COc1ccc2[nH]c([C@@H](C)Cc3cc4c(cc3Cl)OCO4)[nH+]c2c1 ZINC000040829396 213392195 /nfs/dbraw/zinc/39/21/95/213392195.db2.gz VACYETCMLUVLRU-JTQLQIEISA-N 1 2 344.798 4.300 1 0 EIAFLO CC(C)C[N@@H+]1Cc2cnnn2-c2ccc(-c3cccc(F)c3)cc2C1 ZINC000072136130 216025247 /nfs/dbraw/zinc/02/52/47/216025247.db2.gz UIDFIHCWWKWZMH-UHFFFAOYSA-N 1 2 336.414 4.045 3 0 EIAFLO CC(C)C[N@H+]1Cc2cnnn2-c2ccc(-c3cccc(F)c3)cc2C1 ZINC000072136130 216025249 /nfs/dbraw/zinc/02/52/49/216025249.db2.gz UIDFIHCWWKWZMH-UHFFFAOYSA-N 1 2 336.414 4.045 3 0 EIAFLO CCCn1ccc2cc(-c3ccc(N(C)C)[nH+]c3)cc(Cl)c2c1=O ZINC000066076561 215006530 /nfs/dbraw/zinc/00/65/30/215006530.db2.gz VHRAAXPEOJDMOL-UHFFFAOYSA-N 1 2 341.842 4.193 1 0 EIAFLO COc1ccc(CNc2cc3c(c[nH+]2)[nH]c2ccccc23)c(OC)c1 ZINC000072176777 216064737 /nfs/dbraw/zinc/06/47/37/216064737.db2.gz VVKMMCLKAHDJRY-UHFFFAOYSA-N 1 2 333.391 4.345 1 0 EIAFLO Clc1ccccc1CN1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000023249817 212364586 /nfs/dbraw/zinc/36/45/86/212364586.db2.gz MMCVUBRKOSEOKU-UHFFFAOYSA-N 1 2 335.278 4.311 1 0 EIAFLO CN(C)c1ccc(-c2cn(-c3cc[nH+]c4cc(Cl)ccc43)nn2)cc1 ZINC000103269351 219279817 /nfs/dbraw/zinc/27/98/17/219279817.db2.gz LVJHXDLSNFLFCU-UHFFFAOYSA-N 1 2 349.825 4.202 1 0 EIAFLO COc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)c[nH+]c2N)cn1 ZINC000095575703 218439590 /nfs/dbraw/zinc/43/95/90/218439590.db2.gz SDZJFEPMOQELNW-UHFFFAOYSA-N 1 2 345.324 4.420 1 0 EIAFLO C[C@@H]1C[N@@H+](Cc2coc(-c3ccc(Cl)cc3Cl)n2)C[C@H](C)O1 ZINC000072182584 216066837 /nfs/dbraw/zinc/06/68/37/216066837.db2.gz AEKGQDSJZJJMPE-PHIMTYICSA-N 1 2 341.238 4.258 1 0 EIAFLO C[C@@H]1C[N@H+](Cc2coc(-c3ccc(Cl)cc3Cl)n2)C[C@H](C)O1 ZINC000072182584 216066840 /nfs/dbraw/zinc/06/68/40/216066840.db2.gz AEKGQDSJZJJMPE-PHIMTYICSA-N 1 2 341.238 4.258 1 0 EIAFLO CC(C)[C@H](C)Nc1cc(-c2[nH]c(=O)[nH]c2-c2ccc(F)cc2)cc[nH+]1 ZINC000053314431 581095307 /nfs/dbraw/zinc/09/53/07/581095307.db2.gz JINDHPYXCKJQGI-LBPRGKRZSA-N 1 2 340.402 4.028 1 0 EIAFLO COc1ccc2[nH]c([C@H](C)Cc3cc4c(cc3Cl)OCO4)[nH+]c2c1 ZINC000040829398 213392055 /nfs/dbraw/zinc/39/20/55/213392055.db2.gz VACYETCMLUVLRU-SNVBAGLBSA-N 1 2 344.798 4.300 1 0 EIAFLO CCCCC[C@H](C)[NH2+]Cc1coc(-c2cc(C(C)=O)ccc2O)n1 ZINC000072185260 216067336 /nfs/dbraw/zinc/06/73/36/216067336.db2.gz KRBOCGLSNOBVGP-ZDUSSCGKSA-N 1 2 330.428 4.308 1 0 EIAFLO COc1cc[nH+]cc1[C@@H](OC(=O)N(C)C)c1cccc2ccccc21 ZINC000103198765 219268377 /nfs/dbraw/zinc/26/83/77/219268377.db2.gz ZUSNVBRKVPDKMY-IBGZPJMESA-N 1 2 336.391 4.031 1 0 EIAFLO COc1ccc(Nc2cc(C)[nH+]c3ccc4[nH]cnc4c23)cc1OC ZINC000039214856 213231775 /nfs/dbraw/zinc/23/17/75/213231775.db2.gz ZIPJMOUVSLNQBI-UHFFFAOYSA-N 1 2 334.379 4.180 1 0 EIAFLO COc1ccc2c(c1)nccc2C1=[NH+]CCc2c3ccccc3[nH]c21 ZINC000073314827 216376558 /nfs/dbraw/zinc/37/65/58/216376558.db2.gz NLVZCPMCDXOEPT-UHFFFAOYSA-N 1 2 327.387 4.118 1 0 EIAFLO COC(=O)c1ccc2[nH]c(Nc3ccc(Cl)c(Cl)c3)[nH+]c2c1 ZINC000040867259 213394541 /nfs/dbraw/zinc/39/45/41/213394541.db2.gz OBDRFRCYCRDMQC-UHFFFAOYSA-N 1 2 336.178 4.400 1 0 EIAFLO Brc1cccc(Nc2[nH+]cnc3[nH]c4c(c32)CCCC4)c1 ZINC000003815244 210076769 /nfs/dbraw/zinc/07/67/69/210076769.db2.gz IVQMCCDVGIYFDZ-UHFFFAOYSA-N 1 2 343.228 4.343 1 0 EIAFLO CNC1=[NH+]c2nc(C)ccc2C(c2ccccc2)=N[C@H]1c1cccs1 ZINC000040402734 213298803 /nfs/dbraw/zinc/29/88/03/213298803.db2.gz OKVLPQWGPVCBRB-SFHVURJKSA-N 1 2 346.459 4.293 1 0 EIAFLO CNC1=[NH+]c2ncccc2C(c2cccs2)=N[C@@H]1c1cccs1 ZINC000035930327 213051523 /nfs/dbraw/zinc/05/15/23/213051523.db2.gz JBRNKNLCAPYPAD-OAHLLOKOSA-N 1 2 338.461 4.046 1 0 EIAFLO O=C1CCC(c2ccc(-c3ccccc3)cc2)=NN1C[NH+]1CCCCC1 ZINC000049802952 214033333 /nfs/dbraw/zinc/03/33/33/214033333.db2.gz AWULEYCPANMUJM-UHFFFAOYSA-N 1 2 347.462 4.124 1 0 EIAFLO CC(C)n1nc(-c2cccc(-c3ccccc3)c2)c2c1nc[nH+]c2N ZINC000071282385 215751775 /nfs/dbraw/zinc/75/17/75/215751775.db2.gz YCSADFKXWRJIMW-UHFFFAOYSA-N 1 2 329.407 4.323 1 0 EIAFLO COc1ccc(OC)c(CNc2cc3c(c[nH+]2)[nH]c2ccccc23)c1 ZINC000072176778 216065368 /nfs/dbraw/zinc/06/53/68/216065368.db2.gz GZKMDKUTHBUZPZ-UHFFFAOYSA-N 1 2 333.391 4.345 1 0 EIAFLO Clc1ccc([C@@H]2CO[C@](Cn3cc[nH+]c3)(c3ccccc3)O2)cc1 ZINC000028770221 212635778 /nfs/dbraw/zinc/63/57/78/212635778.db2.gz GNKNXEUGOUKHKP-OALUTQOASA-N 1 2 340.810 4.178 1 0 EIAFLO Cc1[nH+]c2cc(NC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)ccc2n1C ZINC000000471182 209622187 /nfs/dbraw/zinc/62/21/87/209622187.db2.gz XJDLLAUVYPUPNQ-YWZLYKJASA-N 1 2 340.471 4.314 1 0 EIAFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@@H](C)C1C(=O)OCCC ZINC000026850226 212537898 /nfs/dbraw/zinc/53/78/98/212537898.db2.gz BJGGUDOLAARRLL-LAVFMPCWSA-N 1 2 343.423 4.268 1 0 EIAFLO Brc1cccc(Nc2nc[nH+]c3cc4c(cc32)CN4)c1 ZINC000040981226 581092174 /nfs/dbraw/zinc/09/21/74/581092174.db2.gz VMZQBBNGXKVWNT-UHFFFAOYSA-N 1 2 327.185 4.061 1 0 EIAFLO C[NH+](C)Cc1csc(NC(=O)Nc2ccccc2C(C)(C)C)n1 ZINC000061903797 214683724 /nfs/dbraw/zinc/68/37/24/214683724.db2.gz SVIAELWWXNJWFT-UHFFFAOYSA-N 1 2 332.473 4.146 3 0 EIAFLO COc1cc(OC)cc(-n2c(C)c(C)[nH+]c2-c2ccc(F)cc2)c1 ZINC000103222178 219271158 /nfs/dbraw/zinc/27/11/58/219271158.db2.gz WXDUKAQCYIWWCD-UHFFFAOYSA-N 1 2 326.371 4.312 1 0 EIAFLO c1ccc2c(c1)[nH]c1c2CCN2[C@H]1[C@@H]1CCCC[N@H+]1[C@H]2c1ccncc1 ZINC000019339309 212017915 /nfs/dbraw/zinc/01/79/15/212017915.db2.gz OIROQHWNXZSXST-ILWGZMRPSA-N 1 2 344.462 4.029 1 0 EIAFLO c1ccc2c(c1)[nH]c1c2CCN2[C@H]1[C@@H]1CCCC[N@@H+]1[C@H]2c1ccncc1 ZINC000019339309 212017917 /nfs/dbraw/zinc/01/79/17/212017917.db2.gz OIROQHWNXZSXST-ILWGZMRPSA-N 1 2 344.462 4.029 1 0 EIAFLO CC(C)[C@H](O)c1ccc2c(c1)C[N@@H+](Cc1cccc(Cl)c1)CCO2 ZINC000012036813 211281688 /nfs/dbraw/zinc/28/16/88/211281688.db2.gz WAHVLVAFCDDGFH-FQEVSTJZSA-N 1 2 345.870 4.424 1 0 EIAFLO CC(C)[C@H](O)c1ccc2c(c1)C[N@H+](Cc1cccc(Cl)c1)CCO2 ZINC000012036813 211281691 /nfs/dbraw/zinc/28/16/91/211281691.db2.gz WAHVLVAFCDDGFH-FQEVSTJZSA-N 1 2 345.870 4.424 1 0 EIAFLO CCn1ncnc1[C@@H](C)Nc1cc(C)c2ccc(SC)cc2[nH+]1 ZINC000065373168 523760926 /nfs/dbraw/zinc/76/09/26/523760926.db2.gz AVWRQKIZOPZQNK-GFCCVEGCSA-N 1 2 327.457 4.050 1 0 EIAFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@@H](CC)C1C(=O)OCC ZINC000100037930 219089044 /nfs/dbraw/zinc/08/90/44/219089044.db2.gz MSNWJDZMEHZCQN-NXSRCCIVSA-N 1 2 343.423 4.268 1 0 EIAFLO Cc1cc2[nH+]cn(CC(=O)Nc3ncc(C4CCC4)s3)c2cc1C ZINC000028393669 581091294 /nfs/dbraw/zinc/09/12/94/581091294.db2.gz BBSYDDJGTACDNC-UHFFFAOYSA-N 1 2 340.452 4.016 1 0 EIAFLO c1ccc2c(c1)[nH]c1c2CCN2[C@H]1[C@H]1CCCC[N@H+]1[C@H]2c1ccncc1 ZINC000019339313 212018279 /nfs/dbraw/zinc/01/82/79/212018279.db2.gz OIROQHWNXZSXST-BAGYTPMASA-N 1 2 344.462 4.029 1 0 EIAFLO c1ccc2c(c1)[nH]c1c2CCN2[C@H]1[C@H]1CCCC[N@@H+]1[C@H]2c1ccncc1 ZINC000019339313 212018281 /nfs/dbraw/zinc/01/82/81/212018281.db2.gz OIROQHWNXZSXST-BAGYTPMASA-N 1 2 344.462 4.029 1 0 EIAFLO O=C1CC(c2cccc(-n3cc[nH+]c3)c2)=Nc2ccc(C3CC3)cc2N1 ZINC000101147197 219117628 /nfs/dbraw/zinc/11/76/28/219117628.db2.gz IBIFNZSPTIKEKM-UHFFFAOYSA-N 1 2 342.402 4.213 1 0 EIAFLO CN(C)c1ccc2c(c1)[nH+]cnc2Nc1cccc(Br)c1 ZINC000003815187 210076803 /nfs/dbraw/zinc/07/68/03/210076803.db2.gz OGYJJQMXMIANLJ-UHFFFAOYSA-N 1 2 343.228 4.202 1 0 EIAFLO Cc1cccc2c1Oc1ccccc1[C@H]2SCC[NH+]1CCOCC1 ZINC000025970366 212503156 /nfs/dbraw/zinc/50/31/56/212503156.db2.gz BQPIPEJIURCYDO-HXUWFJFHSA-N 1 2 341.476 4.256 1 0 EIAFLO O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCC(c2[nH]cc[nH+]2)CC1 ZINC000040407884 213300594 /nfs/dbraw/zinc/30/05/94/213300594.db2.gz GSXRIRHZIVNZEF-UHFFFAOYSA-N 1 2 349.409 4.236 1 0 EIAFLO CNC1=[NH+]c2nc(C)ccc2C(c2ccccc2)=N[C@@H]1c1cccs1 ZINC000040402737 213298969 /nfs/dbraw/zinc/29/89/69/213298969.db2.gz OKVLPQWGPVCBRB-GOSISDBHSA-N 1 2 346.459 4.293 1 0 EIAFLO Cc1cn(-c2csc(Nc3cccc(Br)c3)n2)c(C)[nH+]1 ZINC000035049911 213004875 /nfs/dbraw/zinc/00/48/75/213004875.db2.gz VWJAXDNGOWZVPM-UHFFFAOYSA-N 1 2 349.257 4.452 1 0 EIAFLO Cc1cn(Cc2coc(-c3ccc(O)cc3)n2)c(-c2ccccc2)[nH+]1 ZINC000072182940 216067765 /nfs/dbraw/zinc/06/77/65/216067765.db2.gz RXDVKNUFGOHITE-UHFFFAOYSA-N 1 2 331.375 4.267 1 0 EIAFLO Cc1[nH+]cc(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)n1C(C)C ZINC000053287932 214175620 /nfs/dbraw/zinc/17/56/20/214175620.db2.gz WMEWCRUOYDVJLT-UHFFFAOYSA-N 1 2 336.443 4.039 1 0 EIAFLO CN1CC[NH+]([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(Cl)cc32)CC1 ZINC000022937780 212337912 /nfs/dbraw/zinc/33/79/12/212337912.db2.gz JBFVCXODUHNOEN-QUCCMNQESA-N 1 2 344.861 4.303 1 0 EIAFLO