smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCNC(=O)C[C@@H]1NC(=O)N(Cc2cccc(F)c2)C1=O ZINC000218340219 535883504 /nfs/dbraw/zinc/88/35/04/535883504.db2.gz XCOQPPDAVZXKHQ-ZDUSSCGKSA-N 1 0 336.367 0.314 50 70 ECIARO Cc1cc(=O)[nH]c(NCCNc2cc(C3CC([NH3+])C3)nc(N)n2)n1 ZINC000218435708 241321880 /nfs/dbraw/zinc/32/18/80/241321880.db2.gz ZENNWHUQOUIMPL-UHFFFAOYSA-N 1 0 330.396 0.179 50 70 ECIARO CNc1cc(C(=O)N2CCn3nc([C@@H](O)C[NH+](C)C)cc3C2)ccn1 ZINC000218232531 241309164 /nfs/dbraw/zinc/30/91/64/241309164.db2.gz BFOVHBFYGRLSCY-HNNXBMFYSA-N 1 0 344.419 0.571 50 70 ECIARO C[NH+](C)CCO[C@H]1CCOC[C@H]1NC(=O)c1[nH]nc(N)c1Cl ZINC000218773391 241346183 /nfs/dbraw/zinc/34/61/83/241346183.db2.gz GQAZUZXOSSRVAA-BDAKNGLRSA-N 1 0 331.804 0.111 50 70 ECIARO CN(CC(=O)N1CCN(C2CC[NH+](C)CC2)CC1)Cc1ccncc1 ZINC000217084235 241236741 /nfs/dbraw/zinc/23/67/41/241236741.db2.gz UBVMFHAFEFDFQB-UHFFFAOYSA-N 1 0 345.491 0.752 50 70 ECIARO CS(=O)(=O)c1ccc(Br)c(C(=O)N2CC[NH2+]CC2)c1 ZINC000159436172 436857772 /nfs/dbraw/zinc/85/77/72/436857772.db2.gz JPCVBJARYVZKLV-UHFFFAOYSA-N 1 0 347.234 0.898 50 70 ECIARO COCCn1c(CN2CC(n3cccn3)C2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000218177381 241304629 /nfs/dbraw/zinc/30/46/29/241304629.db2.gz NIFXFINFZNTFNH-JOCQHMNTSA-N 1 0 331.424 0.383 50 70 ECIARO CC[N@@H+]1CCC[C@@H]1CNC(=O)C[C@@H]1NC(=O)N(Cc2ccco2)C1=O ZINC000218228141 535560830 /nfs/dbraw/zinc/56/08/30/535560830.db2.gz KXUWXNISRTYLFX-OCCSQVGLSA-N 1 0 348.403 0.691 50 70 ECIARO Cc1c(NC(=O)CN2CCN(c3cc[nH+]cc3)C[C@@H](O)C2)cnn1C ZINC000217034634 241233864 /nfs/dbraw/zinc/23/38/64/241233864.db2.gz JZLXNAHXRBRZFZ-HNNXBMFYSA-N 1 0 344.419 0.245 50 70 ECIARO CN1CC[N@H+](C)[C@@H](CC(=O)N2CCC(Oc3ncccn3)CC2)C1 ZINC000216993580 241228787 /nfs/dbraw/zinc/22/87/87/241228787.db2.gz JRLJCNYTTLQHME-AWEZNQCLSA-N 1 0 333.436 0.482 50 70 ECIARO Cc1ccc(S(=O)(=O)N2CCN(C[C@H]3[C@@H]4C[NH2+]C[C@H]34)CC2)cc1 ZINC000217363968 241247297 /nfs/dbraw/zinc/24/72/97/241247297.db2.gz QAGIBJFXRSMDMJ-FVQHAEBGSA-N 1 0 335.473 0.767 50 70 ECIARO Cn1nnnc1SCCNC(=O)C[N@@H+]1CC[C@@H](c2ccccc2)C1 ZINC000218385662 241318938 /nfs/dbraw/zinc/31/89/38/241318938.db2.gz KOSHWNFWNDWMJP-CQSZACIVSA-N 1 0 346.460 0.908 50 70 ECIARO COCCn1cnnc1CN(C)c1cc(C2CC([NH3+])C2)nc(C)n1 ZINC000218760525 241343927 /nfs/dbraw/zinc/34/39/27/241343927.db2.gz ZNEDLMHFLRRBSK-UHFFFAOYSA-N 1 0 331.424 0.864 50 70 ECIARO CCCn1ccnc1CN1CCC([NH+]2CCN(CCO)CC2)CC1 ZINC000217507970 241255084 /nfs/dbraw/zinc/25/50/84/241255084.db2.gz BLGJEAXPCYLICJ-UHFFFAOYSA-N 1 0 335.496 0.867 50 70 ECIARO C[C@@H](O)[C@H]([NH3+])C(=O)N1CCc2[nH]c(-c3cccc(CO)c3)nc2C1 ZINC000218226955 241307598 /nfs/dbraw/zinc/30/75/98/241307598.db2.gz FOXHZHASZJVKFA-BMIGLBTASA-N 1 0 330.388 0.162 50 70 ECIARO COc1cc(N[C@@H]2CCOC[C@H]2OCC[NH+](C)C)nc(OC)n1 ZINC000218267731 241310190 /nfs/dbraw/zinc/31/01/90/241310190.db2.gz BIEUSLMDSGUDBI-VXGBXAGGSA-N 1 0 326.397 0.641 50 70 ECIARO C[NH+](C)C[C@H](O)c1cc2n(n1)CCN(C(=O)c1ncoc1C1CC1)C2 ZINC000218571598 535957225 /nfs/dbraw/zinc/95/72/25/535957225.db2.gz QPQFARJSKXGZOB-AWEZNQCLSA-N 1 0 345.403 1.000 50 70 ECIARO Cn1c2ccccc2nc(C(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2[NH+](C)C)c1=O ZINC000218328935 241315914 /nfs/dbraw/zinc/31/59/14/241315914.db2.gz GFPBCZJWSFJBOS-UCDYDWOKSA-N 1 0 342.399 0.381 50 70 ECIARO CN1C[C@H](CNC(=O)C2(c3ccccc3)CC[NH+](C)CC2)OCC1=O ZINC000217524842 241254619 /nfs/dbraw/zinc/25/46/19/241254619.db2.gz KSDIHUPAKPXNAG-INIZCTEOSA-N 1 0 345.443 0.623 50 70 ECIARO CCO[C@H]1CN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)C[C@@H]1O ZINC000218662847 535634877 /nfs/dbraw/zinc/63/48/77/535634877.db2.gz QEUTYSNQJNFKDJ-IRXDYDNUSA-N 1 0 333.432 0.660 50 70 ECIARO Cc1[nH]nc(C(=O)N[C@@H]2COCC[C@@H]2OCC[NH+](C)C)c1Cl ZINC000218306801 241313679 /nfs/dbraw/zinc/31/36/79/241313679.db2.gz PTBMXHNUCSJFQG-MNOVXSKESA-N 1 0 330.816 0.837 50 70 ECIARO CC(C)[N@@H+]1C[C@@H](C)[C@@H](NC(=O)CNS(=O)(=O)c2cccs2)C1 ZINC000161282999 436887646 /nfs/dbraw/zinc/88/76/46/436887646.db2.gz SLQGURQMKZZOKB-NEPJUHHUSA-N 1 0 345.490 0.871 50 70 ECIARO O=C(c1cnccn1)N1CCC(N2CCn3nc(CO)cc3C2)CC1 ZINC000217430043 241248240 /nfs/dbraw/zinc/24/82/40/241248240.db2.gz RLWVUROLIVRASG-UHFFFAOYSA-N 1 0 342.403 0.286 50 70 ECIARO C[NH2+]C[C@H]1CCCN1C(=O)c1ccc([C@@]2(C)NC(=O)NC2=O)cc1 ZINC000161195087 436885371 /nfs/dbraw/zinc/88/53/71/436885371.db2.gz BXIKBDUYNBGMQL-CXAGYDPISA-N 1 0 330.388 0.565 50 70 ECIARO O=c1[nH]c2cc3c(cc2cc1CN1CC[NH+](CCO)CC1)OCO3 ZINC000218488900 241327140 /nfs/dbraw/zinc/32/71/40/241327140.db2.gz ITXIWSKLNANNOF-UHFFFAOYSA-N 1 0 331.372 0.367 50 70 ECIARO Cn1c(CN2CCC(O)(c3cccnc3)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000218276441 241309911 /nfs/dbraw/zinc/30/99/11/241309911.db2.gz UDDPREAEOCLSDV-CTYIDZIISA-N 1 0 342.447 0.898 50 70 ECIARO CCCOCCN1CCN(c2cc(C3CC([NH3+])C3)nc(N)n2)CC1 ZINC000218244768 535234503 /nfs/dbraw/zinc/23/45/03/535234503.db2.gz WLQJVEXKMPZJSL-UHFFFAOYSA-N 1 0 334.468 0.812 50 70 ECIARO CN1C[C@@H](CNC(=O)C2(c3ccccc3)CC[NH+](C)CC2)OCC1=O ZINC000217524762 241255404 /nfs/dbraw/zinc/25/54/04/241255404.db2.gz KSDIHUPAKPXNAG-MRXNPFEDSA-N 1 0 345.443 0.623 50 70 ECIARO C[NH2+]C[C@H]1CCCN1C(=O)c1ccc([C@]2(C)NC(=O)NC2=O)cc1 ZINC000161194967 436885697 /nfs/dbraw/zinc/88/56/97/436885697.db2.gz BXIKBDUYNBGMQL-DYVFJYSZSA-N 1 0 330.388 0.565 50 70 ECIARO CN(CC(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1[NH+]1CCCC1)Cc1ccccn1 ZINC000218351412 241315204 /nfs/dbraw/zinc/31/52/04/241315204.db2.gz IHHLBXFZNGOOIE-QXCFHYIPSA-N 1 0 344.459 0.881 50 70 ECIARO Nc1ncccc1C[N@@H+]1CCN(c2ncnc3nc[nH]c32)C[C@@H](O)C1 ZINC000217046766 241233957 /nfs/dbraw/zinc/23/39/57/241233957.db2.gz HQUHZHQSEKCDEH-LBPRGKRZSA-N 1 0 340.391 0.013 50 70 ECIARO CN1CCC([NH+]2CCC(C(=O)N[C@@H]3CCOC[C@H]3O)CC2)CC1 ZINC000218265910 241311000 /nfs/dbraw/zinc/31/10/00/241311000.db2.gz UTSZEYGWWUFDEY-HZPDHXFCSA-N 1 0 325.453 0.059 50 70 ECIARO Cn1nnnc1SCCNC(=O)C[N@@H+]1CC[C@H](c2ccccc2)C1 ZINC000218385719 241319944 /nfs/dbraw/zinc/31/99/44/241319944.db2.gz KOSHWNFWNDWMJP-AWEZNQCLSA-N 1 0 346.460 0.908 50 70 ECIARO Cc1nc(N)ncc1C(=O)N1CCC(CO)(C[NH+]2CCCC2)CC1 ZINC000218501804 241327266 /nfs/dbraw/zinc/32/72/66/241327266.db2.gz ZESKVPJLGATJJW-UHFFFAOYSA-N 1 0 333.436 0.678 50 70 ECIARO COCc1nc([C@H]2C[C@H]([NH3+])C2)cc(N2CC(N3CCOCC3)C2)n1 ZINC000218199241 241306635 /nfs/dbraw/zinc/30/66/35/241306635.db2.gz FKJDCNJRPOFXQN-BETUJISGSA-N 1 0 333.436 0.349 50 70 ECIARO [NH3+]C[C@H]1CCCN1C(=O)CCn1cc(Br)ccc1=O ZINC000160169255 225353562 /nfs/dbraw/zinc/35/35/62/225353562.db2.gz UPKAUQHPOUBXOX-LLVKDONJSA-N 1 0 328.210 0.951 50 70 ECIARO O=C(NCc1c[nH]c(=O)[nH]c1=O)C1CC[NH+](Cc2ccco2)CC1 ZINC000217726931 241272485 /nfs/dbraw/zinc/27/24/85/241272485.db2.gz UMBWIELCXQTEEQ-UHFFFAOYSA-N 1 0 332.360 0.185 50 70 ECIARO COCCn1c(CN2CC(n3cccn3)C2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000218087992 241295522 /nfs/dbraw/zinc/29/55/22/241295522.db2.gz NIFXFINFZNTFNH-BETUJISGSA-N 1 0 331.424 0.383 50 70 ECIARO COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCC[NH+](C)C)C=C2 ZINC000217680498 241267297 /nfs/dbraw/zinc/26/72/97/241267297.db2.gz YYQQTKLFQGQENS-UHFFFAOYSA-N 1 0 347.415 0.737 50 70 ECIARO C[NH+](C)CCO[C@@H]1COCC[C@H]1NC(=O)CCc1nc(Cl)n[nH]1 ZINC000218438721 545920384 /nfs/dbraw/zinc/92/03/84/545920384.db2.gz PBJAUYIXDCSUEE-GHMZBOCLSA-N 1 0 345.831 0.243 50 70 ECIARO CCc1nc(C)c(CC(=O)N2CC[NH+](C3CCOCC3)CC2)c(=O)[nH]1 ZINC000218619088 241335361 /nfs/dbraw/zinc/33/53/61/241335361.db2.gz QVLPQCICTJOHBQ-UHFFFAOYSA-N 1 0 348.447 0.506 50 70 ECIARO C[N@@H+]1CCC[C@H](C(=O)N2CCN(c3ccc4nccn4n3)CC2)C1 ZINC000217029786 241233943 /nfs/dbraw/zinc/23/39/43/241233943.db2.gz XIGUWKAQDOIHRP-AWEZNQCLSA-N 1 0 328.420 0.720 50 70 ECIARO COCc1nc([C@H]2C[C@@H]([NH3+])C2)cc(N2CC(N3CCOCC3)C2)n1 ZINC000218759118 241343262 /nfs/dbraw/zinc/34/32/62/241343262.db2.gz FKJDCNJRPOFXQN-JOCQHMNTSA-N 1 0 333.436 0.349 50 70 ECIARO C[NH+]1CCC(N2CCC[C@H]2C(=O)NCc2cnc3cnccn23)CC1 ZINC000218622240 536340412 /nfs/dbraw/zinc/34/04/12/536340412.db2.gz MHXLABLOLQHMMI-INIZCTEOSA-N 1 0 342.447 0.904 50 70 ECIARO C[NH+](C)CCO[C@H]1CCOC[C@H]1NC(=O)Cc1n[nH]c2ccccc12 ZINC000218617734 241335505 /nfs/dbraw/zinc/33/55/05/241335505.db2.gz BDQAKXLNIIVPBH-SJORKVTESA-N 1 0 346.431 0.957 50 70 ECIARO CN1CC[NH+](CC[C@H]2CCCCN2C(=O)c2c[nH]c(=O)cn2)CC1 ZINC000217989820 241290328 /nfs/dbraw/zinc/29/03/28/241290328.db2.gz CQAYCPHGLXAPCP-CQSZACIVSA-N 1 0 333.436 0.814 50 70 ECIARO Cc1cc(NC(=O)CN2CC[N@@H+](C3CCOCC3)C[C@@H](O)C2)no1 ZINC000217576607 241260914 /nfs/dbraw/zinc/26/09/14/241260914.db2.gz JXKVCJVHBMUCOT-AWEZNQCLSA-N 1 0 338.408 0.079 50 70 ECIARO O[C@H]1CN(Cc2cnn3cccnc23)CC[N@@H+](C2CCOCC2)C1 ZINC000217815913 241277017 /nfs/dbraw/zinc/27/70/17/241277017.db2.gz BCDHWDLOGKFHNT-INIZCTEOSA-N 1 0 331.420 0.387 50 70 ECIARO C[NH+](C)CCO[C@H]1CCOC[C@H]1NC(=O)c1ccc2c(c1)OCO2 ZINC000218294171 241312961 /nfs/dbraw/zinc/31/29/61/241312961.db2.gz AGQKZRPCZREIRH-KGLIPLIRSA-N 1 0 336.388 0.881 50 70 ECIARO O=C(N[C@H]1[C@H]2CCO[C@H]2[C@@H]1[NH+]1CCCC1)c1ccn2nnnc2c1 ZINC000218781943 241346458 /nfs/dbraw/zinc/34/64/58/241346458.db2.gz FPUNCHDLQKZSGX-FAAHXZRKSA-N 1 0 328.376 0.106 50 70 ECIARO CN1CC[N@H+](C)[C@@H](CC(=O)N2CCN(Cc3cccc(O)c3)CC2)C1 ZINC000216938679 241226074 /nfs/dbraw/zinc/22/60/74/241226074.db2.gz AJAZHZGXLZCRGU-KRWDZBQOSA-N 1 0 346.475 0.672 50 70 ECIARO CCN1CCC(CNC(=O)c2[nH]nc(N)c2Cl)([NH+](C)C)CC1 ZINC000218240822 535451726 /nfs/dbraw/zinc/45/17/26/535451726.db2.gz XIEMUKGYVQLMHF-UHFFFAOYSA-N 1 0 328.848 0.791 50 70 ECIARO CC[N@@H+]1CCC[C@H]1CNC(=O)C[C@@H]1NC(=O)N(Cc2ccco2)C1=O ZINC000218228202 535599080 /nfs/dbraw/zinc/59/90/80/535599080.db2.gz KXUWXNISRTYLFX-JSGCOSHPSA-N 1 0 348.403 0.691 50 70 ECIARO CC(C)[N@H+]1C[C@H](NC(=O)CNS(=O)(=O)c2cccs2)[C@@H](C)C1 ZINC000161283111 436888017 /nfs/dbraw/zinc/88/80/17/436888017.db2.gz SLQGURQMKZZOKB-RYUDHWBXSA-N 1 0 345.490 0.871 50 70 ECIARO Cn1ncc2c1c(=O)ccn2Cc1nnc([C@H]2C[C@H]([NH3+])C2)n1C1CC1 ZINC000218628521 241334092 /nfs/dbraw/zinc/33/40/92/241334092.db2.gz FRLPJFMVGIEVBM-PHIMTYICSA-N 1 0 339.403 0.914 50 70 ECIARO CNc1cc(C(=O)N2CCn3nc([C@H](O)C[NH+](C)C)cc3C2)ccn1 ZINC000218232611 241307565 /nfs/dbraw/zinc/30/75/65/241307565.db2.gz BFOVHBFYGRLSCY-OAHLLOKOSA-N 1 0 344.419 0.571 50 70 ECIARO C[NH+](C)C[C@@H](O)c1cc2n(n1)CCN(C(=O)c1ncoc1C1CC1)C2 ZINC000218571525 241332922 /nfs/dbraw/zinc/33/29/22/241332922.db2.gz QPQFARJSKXGZOB-CQSZACIVSA-N 1 0 345.403 1.000 50 70 ECIARO Nc1nc(C2CC([NH3+])C2)cc(N2CCN(c3cccnc3)CC2)n1 ZINC000218759569 241344799 /nfs/dbraw/zinc/34/47/99/241344799.db2.gz XZHSLPMALHQQDR-UHFFFAOYSA-N 1 0 325.420 0.985 50 70 ECIARO CCn1c(CN2CCC3(CCC(=O)N3)CC2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000218505155 535981096 /nfs/dbraw/zinc/98/10/96/535981096.db2.gz CASIKIBECCTOGU-BETUJISGSA-N 1 0 332.452 0.747 50 70 ECIARO C[NH2+]C[C@@H]1CCCN1C(=O)c1ccc([C@@]2(C)NC(=O)NC2=O)cc1 ZINC000161195328 277278105 /nfs/dbraw/zinc/27/81/05/277278105.db2.gz BXIKBDUYNBGMQL-SUMWQHHRSA-N 1 0 330.388 0.565 50 70 ECIARO Cc1cc(N)n(CC(=O)N2CCN(CCOc3ccccc3)CC2)n1 ZINC000217423202 241248631 /nfs/dbraw/zinc/24/86/31/241248631.db2.gz XSOKTHGQUMBDKD-UHFFFAOYSA-N 1 0 343.431 0.997 50 70 ECIARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1nc(N)nc2c1CCCC2 ZINC000218167037 241302481 /nfs/dbraw/zinc/30/24/81/241302481.db2.gz HSWHGBCNAHCGSE-DZGBDDFRSA-N 1 0 331.420 0.385 50 70 ECIARO Cc1cc(N)n(CC(=O)NC2CC[NH+](Cc3cccnc3)CC2)n1 ZINC000217491442 241253084 /nfs/dbraw/zinc/25/30/84/241253084.db2.gz VARXIQFLHOXLOZ-UHFFFAOYSA-N 1 0 328.420 0.950 50 70 ECIARO CN(CC(=O)N1CCC([N@@H+]2CCC[C@@H](O)C2)CC1)Cc1ccccn1 ZINC000216866239 241218218 /nfs/dbraw/zinc/21/82/18/241218218.db2.gz ZFIBMEOALXJBPH-GOSISDBHSA-N 1 0 346.475 0.961 50 70 ECIARO C[N@@H+]1CCC[C@@H](C(=O)N2CCN(c3ccc4nccn4n3)CC2)C1 ZINC000217029745 241234064 /nfs/dbraw/zinc/23/40/64/241234064.db2.gz XIGUWKAQDOIHRP-CQSZACIVSA-N 1 0 328.420 0.720 50 70 ECIARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)CCc1c(C)nc(=O)[nH]c1C ZINC000218569810 241333565 /nfs/dbraw/zinc/33/35/65/241333565.db2.gz HAEFZQACADQJHB-GJZGRUSLSA-N 1 0 336.436 0.955 50 70 ECIARO Cc1cc(C(=O)N2CCC3(CC2)C(=O)NCCC[N@H+]3C)nc(C)n1 ZINC000217023126 241228972 /nfs/dbraw/zinc/22/89/72/241228972.db2.gz HDRSHXGNLVOQNS-UHFFFAOYSA-N 1 0 331.420 0.520 50 70 ECIARO [NH3+]C[C@@H]1CCCN1C(=O)CCn1cc(Br)ccc1=O ZINC000160169384 225352860 /nfs/dbraw/zinc/35/28/60/225352860.db2.gz UPKAUQHPOUBXOX-NSHDSACASA-N 1 0 328.210 0.951 50 70 ECIARO CCCC[N@@H+]1CCN(c2cncc(C(=O)N3CCCC3)n2)C[C@@H](O)C1 ZINC000217847485 241280096 /nfs/dbraw/zinc/28/00/96/241280096.db2.gz AFRKOHCWGZOKBX-HNNXBMFYSA-N 1 0 347.463 0.996 50 70 ECIARO CN1CCN2CC[N@H+](Cc3cc4ccccc4n(C)c3=O)C[C@@H]2C1=O ZINC000217723494 241269627 /nfs/dbraw/zinc/26/96/27/241269627.db2.gz ARBSCIKRKHIKMM-QGZVFWFLSA-N 1 0 340.427 0.497 50 70 ECIARO CN(CC(=O)N1CCC([N@@H+]2CCC[C@@H](O)C2)CC1)Cc1cccnc1 ZINC000216843519 241215150 /nfs/dbraw/zinc/21/51/50/241215150.db2.gz GVJOOAGBQLLOAG-GOSISDBHSA-N 1 0 346.475 0.961 50 70 ECIARO COCCn1ccnc1CN1CCN(c2cc[nH+]cc2)C[C@@H](O)C1 ZINC000217215480 241240770 /nfs/dbraw/zinc/24/07/70/241240770.db2.gz PWDJLWDFCBECJX-INIZCTEOSA-N 1 0 331.420 0.608 50 70 ECIARO O=C(Cn1ccccc1=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1[NH+]1CCCCC1 ZINC000218655701 241336872 /nfs/dbraw/zinc/33/68/72/241336872.db2.gz OSURKTHAEBPRRB-BVPBIZIASA-N 1 0 331.416 0.606 50 70 ECIARO C[NH2+]C[C@@H]1CCCN1C(=O)c1ccc([C@]2(C)NC(=O)NC2=O)cc1 ZINC000161195206 277278167 /nfs/dbraw/zinc/27/81/67/277278167.db2.gz BXIKBDUYNBGMQL-GUYCJALGSA-N 1 0 330.388 0.565 50 70 ECIARO