smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)Cc2ccc(F)cc2)c1 ZINC000021534276 524185961 /nfs/dbraw/zinc/18/59/61/524185961.db2.gz DXDIMVRTEZCOPG-UHFFFAOYSA-N 1 0 433.549 2.455 10 0 IEAERO CCC[C@@H](C(=O)NC1=NN(C(C)=O)C2(CCN(C(=O)OC(C)(C)C)CC2)S1)[NH+](C)C ZINC000408518128 557412371 /nfs/dbraw/zinc/41/23/71/557412371.db2.gz VJVJHWXEGYCXFM-HNNXBMFYSA-N 1 0 441.598 2.426 10 0 IEAERO CCN(CC)S(=O)(=O)c1ccc2ncc(C(=O)NCC[N@@H+]3CCCC[C@@H]3C)c(O)c2c1 ZINC000008602314 562955806 /nfs/dbraw/zinc/95/58/06/562955806.db2.gz SDBYNBLYTKDRRD-INIZCTEOSA-N 1 0 448.589 2.163 10 0 IEAERO CC(=O)N1CC[NH+]([C@@H]2CCOC3(CCN(C(=O)C4(c5ccccc5)CC4)CC3)C2)CC1 ZINC000581819682 569211413 /nfs/dbraw/zinc/21/14/13/569211413.db2.gz BMSRHOGAZUUIHM-JOCHJYFZSA-N 1 0 425.573 2.423 10 0 IEAERO COc1cc(CN(Cc2nccn2C)C(C)C)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000012444508 522361516 /nfs/dbraw/zinc/36/15/16/522361516.db2.gz FDGAWMKFFNYFNC-OAQYLSRUSA-N 1 0 446.592 2.036 10 0 IEAERO NC(=O)Cn1cc(C[N@@H+]2CCC[C@@H](CNC(=O)c3ccc4c(c3)OCO4)C2)c2ccccc21 ZINC000020212396 526913508 /nfs/dbraw/zinc/91/35/08/526913508.db2.gz QSIWRUDTOYZNDB-KRWDZBQOSA-N 1 0 448.523 2.497 10 0 IEAERO O=C(C[C@@H]1C(=O)NCCN1Cc1cccc(F)c1F)N1CCC(CC[NH+]2CCCC2)CC1 ZINC000015064596 527099694 /nfs/dbraw/zinc/09/96/94/527099694.db2.gz ABNXGXSSYVLBRD-OAQYLSRUSA-N 1 0 448.558 2.380 10 0 IEAERO CC[NH+](CC)C[C@@H](O)COc1cc(CN2CCN(C3CCCC3)C(=O)C2)ccc1OC ZINC000014966334 556465765 /nfs/dbraw/zinc/46/57/65/556465765.db2.gz KXHGXFXWDOKSLL-OAQYLSRUSA-N 1 0 433.593 2.364 10 0 IEAERO COc1ccc(CN(C)Cc2csc(C)n2)cc1OC[C@@H](O)CN1CCC[N@H+](C)CC1 ZINC000020821330 524008535 /nfs/dbraw/zinc/00/85/35/524008535.db2.gz FPHBIIJOQDVLKY-NRFANRHFSA-N 1 0 448.633 2.469 10 0 IEAERO O=C1C(=CNCCN2CC[NH2+]CC2)C(c2ccccc2)=NN1c1nc2ccccc2s1 ZINC000019944048 569332183 /nfs/dbraw/zinc/33/21/83/569332183.db2.gz OSGKIUAMHPDLLX-VLGSPTGOSA-N 1 0 432.553 2.426 10 0 IEAERO COc1cccc2c1cc1c(=O)n(CC(=O)N3CCC([NH+]4CCCCC4)CC3)nc(C)n12 ZINC000020384597 569362870 /nfs/dbraw/zinc/36/28/70/569362870.db2.gz BEFFEYHCSSLVJC-UHFFFAOYSA-N 1 0 437.544 2.443 10 0 IEAERO Cc1ccccc1C[NH+]1CCC(CN(C[C@@H]2CCCO2)C(=O)C2=NNC(=O)CC2)CC1 ZINC000012579540 525135390 /nfs/dbraw/zinc/13/53/90/525135390.db2.gz ABYIBIGSLVENNC-NRFANRHFSA-N 1 0 426.561 2.481 10 0 IEAERO O=C(CCN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(F)cc1)N1CC[NH2+]CC1 ZINC000021534353 526476215 /nfs/dbraw/zinc/47/62/15/526476215.db2.gz JKGLFSYOVOBQHJ-UHFFFAOYSA-N 1 0 439.940 2.492 10 0 IEAERO Cc1ccnc(N2CCC(C(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)CC2)n1 ZINC000065001745 556830353 /nfs/dbraw/zinc/83/03/53/556830353.db2.gz RDLSEPXUMJKZJV-UHFFFAOYSA-N 1 0 436.604 2.326 10 0 IEAERO CC(C)(CO)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)[C@@H]([NH3+])CSc1ccccc1 ZINC000077271231 556998495 /nfs/dbraw/zinc/99/84/95/556998495.db2.gz RPJUAXSSRMFQEF-ITEKTMBMSA-N 1 0 449.661 2.235 10 0 in-vitro IEAERO O=C(NCC[NH+]1CCCCCC1)c1ccc(CN2CCN(C3CCCC3)C(=O)C2=O)cc1 ZINC000065130130 569108997 /nfs/dbraw/zinc/10/89/97/569108997.db2.gz LTYGWDKOSSVIPB-UHFFFAOYSA-N 1 0 440.588 2.406 10 0 IEAERO COc1ccc(C(=O)Nc2nccnc2C(=O)NC2CC[NH+](Cc3cccn3C)CC2)cc1 ZINC000096281602 569390042 /nfs/dbraw/zinc/39/00/42/569390042.db2.gz CRRMOYWQSDEVKH-UHFFFAOYSA-N 1 0 448.527 2.470 10 0 IEAERO Cc1c(C(=O)NC[C@H]2CCCO2)nnn1-c1cccc2c1CC[N@H+](Cc1ccncc1)C2 ZINC000070021181 569528812 /nfs/dbraw/zinc/52/88/12/569528812.db2.gz VQWJMFCSBOAHFL-HXUWFJFHSA-N 1 0 432.528 2.438 10 0 IEAERO OC[C@H](O)Cn1cnc2c1ncnc2N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000031597611 132226163 /nfs/dbraw/zinc/22/61/63/132226163.db2.gz QLCXMURPOHOVGQ-OAQYLSRUSA-N 1 0 444.539 2.091 10 0 IEAERO COc1cc(CN(Cc2nccn2C)C(C)C)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000012444505 522362512 /nfs/dbraw/zinc/36/25/12/522362512.db2.gz FDGAWMKFFNYFNC-NRFANRHFSA-N 1 0 446.592 2.036 10 0 IEAERO CN(CC[N@@H+]1CCc2ccccc2C1)C(=O)C[C@H]1C(=O)NCCN1C/C=C/c1ccccc1 ZINC000012430752 522839130 /nfs/dbraw/zinc/83/91/30/522839130.db2.gz GXSCVWDRIRELCN-HJKZNEBBSA-N 1 0 446.595 2.407 10 0 IEAERO CC[NH+](CC)CCNS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@H](C)C2 ZINC000002459368 557225857 /nfs/dbraw/zinc/22/58/57/557225857.db2.gz BAEVTBIVUXEQJC-GFCCVEGCSA-N 1 0 432.384 2.367 10 0 IEAERO NC(=O)Cn1cc(C[N@@H+]2CCC[C@H](CNC(=O)c3ccc4c(c3)OCO4)C2)c2ccccc21 ZINC000020212402 569356383 /nfs/dbraw/zinc/35/63/83/569356383.db2.gz QSIWRUDTOYZNDB-QGZVFWFLSA-N 1 0 448.523 2.497 10 0 IEAERO CN(CC[N@@H+]1CCc2ccccc2C1)C(=O)C[C@@H]1C(=O)NCCN1C/C=C/c1ccccc1 ZINC000012430753 522839339 /nfs/dbraw/zinc/83/93/39/522839339.db2.gz GXSCVWDRIRELCN-CZNRWDAFSA-N 1 0 446.595 2.407 10 0 IEAERO O=C(c1cn(C2CC[NH+](Cc3ccc(OC(F)(F)F)cc3)CC2)nn1)N1CCOCC1 ZINC000012148738 526864563 /nfs/dbraw/zinc/86/45/63/526864563.db2.gz QTDVYTGCMVUCNE-UHFFFAOYSA-N 1 0 439.438 2.486 10 0 IEAERO OC[C@H]1CC[C@@H]([NH2+]C2(Cc3cc(CN4CCN(c5ccccc5)CC4)on3)COC2)CC1 ZINC000252506129 560041030 /nfs/dbraw/zinc/04/10/30/560041030.db2.gz QJPDJZLYYUVIMK-OYRHEFFESA-N 1 0 440.588 2.449 10 0 biogenic IEAERO CCC[NH+](CCC)Cc1c(C(=O)NN=C/C(C)=C\c2ccco2)nnn1-c1nonc1N ZINC000015935228 563018619 /nfs/dbraw/zinc/01/86/19/563018619.db2.gz QZAKIHCFBWFSFX-QNKGQHBXSA-N 1 0 441.496 2.267 10 0 IEAERO CN(C[C@H]1COCCO1)C(=O)c1cccc(OC2CC[NH+](C3CCN(C)CC3)CC2)c1 ZINC000019791271 569329260 /nfs/dbraw/zinc/32/92/60/569329260.db2.gz WCNAILMBDUFBEM-QHCPKHFHSA-N 1 0 431.577 2.111 10 0 IEAERO Cc1ccccc1C[NH+]1CCC(CN(C[C@H]2CCCO2)C(=O)C2=NNC(=O)CC2)CC1 ZINC000012579547 525134893 /nfs/dbraw/zinc/13/48/93/525134893.db2.gz ABYIBIGSLVENNC-OAQYLSRUSA-N 1 0 426.561 2.481 10 0 IEAERO O=C(CCc1cccs1)N1CCOc2ccc(CN3CC[NH+](CCO)CC3)cc2C1 ZINC000022853525 526623856 /nfs/dbraw/zinc/62/38/56/526623856.db2.gz RIKDJIPPDFFUKX-UHFFFAOYSA-N 1 0 429.586 2.212 10 0 IEAERO NC(=O)C1CCN(c2ccc(-c3noc([C@@H]4CCC[N@@H+]4C4CCOCC4)n3)cn2)CC1 ZINC000035425355 526857545 /nfs/dbraw/zinc/85/75/45/526857545.db2.gz XGCAHELCRIVOHC-SFHVURJKSA-N 1 0 426.521 2.149 10 0 IEAERO O=C(C[C@H]1C(=O)NCCN1Cc1cccc(F)c1F)N1CCC(CC[NH+]2CCCC2)CC1 ZINC000015064595 527153308 /nfs/dbraw/zinc/15/33/08/527153308.db2.gz ABNXGXSSYVLBRD-NRFANRHFSA-N 1 0 448.558 2.380 10 0 IEAERO Cc1nc2sccn2c1CN1CCC([NH+]2CCC(C(=O)N3CCOCC3)CC2)CC1 ZINC000012444495 527210111 /nfs/dbraw/zinc/21/01/11/527210111.db2.gz CWJNBBTUEXUWAM-UHFFFAOYSA-N 1 0 431.606 2.239 10 0 IEAERO O=C(C[C@@H]1C(=O)NCCN1Cc1ccccc1F)NCC1CC[NH+](C2CCCC2)CC1 ZINC000011661917 556343522 /nfs/dbraw/zinc/34/35/22/556343522.db2.gz DMQTYHZLPQQMHZ-JOCHJYFZSA-N 1 0 430.568 2.287 10 0 IEAERO CC(C)C[N@@H+]1CC[C@@H](N2CCOCC2)[C@@H](CCC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000011872240 556368983 /nfs/dbraw/zinc/36/89/83/556368983.db2.gz HEJBOHCOBSLSFZ-LEWJYISDSA-N 1 0 431.577 2.490 10 0 IEAERO Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)c2nc(-c3cncnc3)no2)CC1 ZINC000029043014 563072324 /nfs/dbraw/zinc/07/23/24/563072324.db2.gz RLGUCCZWVKUSEZ-UHFFFAOYSA-N 1 0 441.923 2.431 10 0 IEAERO COc1cccc2c1cc1c(=O)n(CC(=O)N3CC[NH+](C4CCCCC4)CC3)nc(C)n12 ZINC000020384578 569362862 /nfs/dbraw/zinc/36/28/62/569362862.db2.gz AIISUQNSVNUSAW-UHFFFAOYSA-N 1 0 437.544 2.443 10 0 IEAERO COc1ccc(CN2c3cc(C(=O)NCCN4CC[NH+](C)CC4)ccc3OC[C@@H]2C)cc1 ZINC000040455634 569506520 /nfs/dbraw/zinc/50/65/20/569506520.db2.gz PTCHAVOMTGFCCH-IBGZPJMESA-N 1 0 438.572 2.460 10 0 IEAERO C[NH2+][C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C ZINC000255981938 581095644 /nfs/dbraw/zinc/09/56/44/581095644.db2.gz JUJIMRZGUBTJRV-MBPVOVBZSA-N 1 0 442.604 2.310 10 0 IEAERO O[C@H]1CC[C@@H](Cc2cc(CN3CCOCC3)on2)O[C@@H]1C[NH2+]Cc1c[nH]c2ccccc12 ZINC000096296046 291339388 /nfs/dbraw/zinc/33/93/88/291339388.db2.gz BZJNUWOAWJBSRF-WDJPJFJCSA-N 1 0 440.544 2.229 10 0 IEAERO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1=O ZINC000035537173 524101350 /nfs/dbraw/zinc/10/13/50/524101350.db2.gz VBYVKIJCUKLWKY-QGZVFWFLSA-N 1 0 449.983 2.397 10 0 IEAERO Cc1c[nH]c(CCNC(=O)C[C@@H]2C(=O)NCC[N@H+]2CC(c2ccccc2)c2ccccc2)n1 ZINC000012446298 526000134 /nfs/dbraw/zinc/00/01/34/526000134.db2.gz NFBMBDHBEYVPMQ-HSZRJFAPSA-N 1 0 445.567 2.399 10 0 IEAERO COc1cccc2c1cc1c(=O)n(CC(=O)NCC[N@H+](C)C3CCCCC3)nc(C)n12 ZINC000006749787 557127009 /nfs/dbraw/zinc/12/70/09/557127009.db2.gz VHQOOEDKQIZAGL-UHFFFAOYSA-N 1 0 425.533 2.347 10 0 IEAERO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccc(F)cc2)on1)NCCN1CCOCC1 ZINC000015673279 560230633 /nfs/dbraw/zinc/23/06/33/560230633.db2.gz RPKGHFSLSTXNNC-OALUTQOASA-N 1 0 430.524 2.087 10 0 biogenic IEAERO Cc1ccc(C)c(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)N3CCCC3)c2)c1 ZINC000065025189 569090407 /nfs/dbraw/zinc/09/04/07/569090407.db2.gz ZEGSINIUAHNBLH-UHFFFAOYSA-N 1 0 443.573 2.145 10 0 IEAERO CC1CC[NH+](CCCNC(=O)C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)CC1 ZINC000009407477 569182971 /nfs/dbraw/zinc/18/29/71/569182971.db2.gz JWDBPSWYSUSZGK-UHFFFAOYSA-N 1 0 439.560 2.300 10 0 IEAERO CC(=O)N1CC[NH+]([C@H]2CCOC3(CCN(C(=O)C4(c5ccccc5)CC4)CC3)C2)CC1 ZINC000581819683 569211460 /nfs/dbraw/zinc/21/14/60/569211460.db2.gz BMSRHOGAZUUIHM-QFIPXVFZSA-N 1 0 425.573 2.423 10 0 IEAERO Cn1cc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NCC[NH+]1CCCCCC1 ZINC000009405451 569529921 /nfs/dbraw/zinc/52/99/21/569529921.db2.gz NPFPXMHLYBUYET-UHFFFAOYSA-N 1 0 430.574 2.382 10 0 IEAERO O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)NCC[NH+]1CCCC1 ZINC000009831268 193898543 /nfs/dbraw/zinc/89/85/43/193898543.db2.gz ZCRCDDWOXDJZDD-UHFFFAOYSA-N 1 0 444.539 2.237 10 0 IEAERO COc1ccc(CN(C)Cc2csc(C)n2)cc1OC[C@H](O)CN1CCC[N@H+](C)CC1 ZINC000020821336 524008129 /nfs/dbraw/zinc/00/81/29/524008129.db2.gz FPHBIIJOQDVLKY-OAQYLSRUSA-N 1 0 448.633 2.469 10 0 IEAERO COc1cc(CN2CCCN(C=O)CC2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012091628 522373832 /nfs/dbraw/zinc/37/38/32/522373832.db2.gz BVOTYYWWAQDXFW-JOCHJYFZSA-N 1 0 433.593 2.365 10 0 IEAERO COc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)Nc2ccccc2)[N@@H+]3C)cc1 ZINC000035442472 524037580 /nfs/dbraw/zinc/03/75/80/524037580.db2.gz UXWYYURZKMFVAK-FJIJXJHWSA-N 1 0 436.556 2.487 10 0 IEAERO COc1cccc(CN(CCC(=O)N2CC[NH2+]CC2)C(=O)c2cccc(NC(C)=O)c2)c1 ZINC000035421862 525922187 /nfs/dbraw/zinc/92/21/87/525922187.db2.gz HIXSOILJCKJOQF-UHFFFAOYSA-N 1 0 438.528 2.118 10 0 IEAERO Cc1c[nH]c(CCNC(=O)C[C@H]2C(=O)NCC[N@H+]2CC(c2ccccc2)c2ccccc2)n1 ZINC000012446295 525999952 /nfs/dbraw/zinc/99/99/52/525999952.db2.gz NFBMBDHBEYVPMQ-QHCPKHFHSA-N 1 0 445.567 2.399 10 0 IEAERO COc1cc(C[NH2+]CCSc2nnnn2C)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013731414 556295893 /nfs/dbraw/zinc/29/58/93/556295893.db2.gz YWJKDDQOKADUHR-UHFFFAOYSA-N 1 0 442.545 2.427 10 0 IEAERO O=C(NCCc1c[nH]cn1)[C@@H]1C[C@H](COc2cccnc2)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014744881 556440293 /nfs/dbraw/zinc/44/02/93/556440293.db2.gz WWJJFBXYQFCIOL-VQTJNVASSA-N 1 0 435.528 2.386 10 0 IEAERO CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N(CC)CC[NH+](C)C)c21 ZINC000004758118 568791482 /nfs/dbraw/zinc/79/14/82/568791482.db2.gz METKJPAYUFXMLQ-UHFFFAOYSA-N 1 0 432.384 2.320 10 0 IEAERO Cn1c2ccccc2nc(N2CCC(C(=O)NCC[N@H+](C)Cc3ccccc3)CC2)c1=O ZINC000064873846 568978645 /nfs/dbraw/zinc/97/86/45/568978645.db2.gz RXHBOILJFKDDBV-UHFFFAOYSA-N 1 0 433.556 2.398 10 0 IEAERO C[C@H]1CCCC[N@@H+]1CCCNC(=O)CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1=O ZINC000035537177 526247777 /nfs/dbraw/zinc/24/77/77/526247777.db2.gz VBYVKIJCUKLWKY-KRWDZBQOSA-N 1 0 449.983 2.397 10 0 IEAERO Cn1cc(-c2cc3n(n2)CCC(=O)N3CC(=O)NCCC[NH+]2CCCC2)c2ccccc21 ZINC000021937650 527130844 /nfs/dbraw/zinc/13/08/44/527130844.db2.gz OQTKIVJDWLHELO-UHFFFAOYSA-N 1 0 434.544 2.381 10 0 IEAERO COC(=O)C1=CO[C@@H](C)[C@@H]2C[N@@H+]3CC[C@]4(C(=O)Nc5cc(OC)c(OC)cc54)[C@@H]3C[C@H]12 ZINC000004097900 560195106 /nfs/dbraw/zinc/19/51/06/560195106.db2.gz QIZNWMMOECVGAP-GHTUMPRVSA-N 1 0 428.485 2.080 10 0 in-vitro IEAERO CC[NH+](CC)C[C@H](O)COc1cc(CN2CCN(C3CCCC3)C(=O)C2)ccc1OC ZINC000014966339 520738217 /nfs/dbraw/zinc/73/82/17/520738217.db2.gz KXHGXFXWDOKSLL-NRFANRHFSA-N 1 0 433.593 2.364 10 0 IEAERO COc1cc(C[N@H+]2CCc3nnc(CNC(=O)c4cccc(F)c4)n3CC2)cc(OC)c1 ZINC000014881839 522397829 /nfs/dbraw/zinc/39/78/29/522397829.db2.gz ZUROIWUAURGSPZ-UHFFFAOYSA-N 1 0 439.491 2.423 10 0 IEAERO C[NH2+][C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C ZINC000012502384 522438463 /nfs/dbraw/zinc/43/84/63/522438463.db2.gz JUJIMRZGUBTJRV-QYRPDUKASA-N 1 0 442.604 2.310 10 0 IEAERO COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+]([C@@H]1CCSC1)CC2 ZINC000014538014 523800512 /nfs/dbraw/zinc/80/05/12/523800512.db2.gz UAFFHVIMRFZTMH-LJQANCHMSA-N 1 0 429.586 2.405 10 0 IEAERO Cc1noc(C)c1S(=O)(=O)N1CCC(CC(=O)NCCC[N@H+]2CCC[C@H](C)C2)CC1 ZINC000035459658 526548051 /nfs/dbraw/zinc/54/80/51/526548051.db2.gz XALOJIBYQCVXFY-INIZCTEOSA-N 1 0 440.610 2.320 10 0 IEAERO CC[NH+](CC)CCNS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@@H](C)C2 ZINC000002459367 557225901 /nfs/dbraw/zinc/22/59/01/557225901.db2.gz BAEVTBIVUXEQJC-LBPRGKRZSA-N 1 0 432.384 2.367 10 0 IEAERO NC(=O)CN1C(=O)N(CCc2ccccc2)C2(CC[NH+](C/C=C/c3ccco3)CC2)C1=O ZINC000014537648 557340471 /nfs/dbraw/zinc/34/04/71/557340471.db2.gz NPTNFDLIGWJRJI-XBXARRHUSA-N 1 0 436.512 2.120 10 0 IEAERO C[NH2+][C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C ZINC000013581855 562994709 /nfs/dbraw/zinc/99/47/09/562994709.db2.gz JUJIMRZGUBTJRV-RZXSNQJFSA-N 1 0 442.604 2.310 10 0 IEAERO CCN(C(=O)c1ccccc1OC)c1cc2c(cc1N1CC[NH2+]C[C@@H]1C)n(C)c(=O)n2C ZINC000669678977 568937640 /nfs/dbraw/zinc/93/76/40/568937640.db2.gz WFXIHQFRQPGCCR-INIZCTEOSA-N 1 0 437.544 2.350 10 0 IEAERO Cc1c(C(=O)NC[C@@H]2CCCO2)nnn1-c1cccc2c1CC[N@H+](Cc1ccncc1)C2 ZINC000070021178 569528833 /nfs/dbraw/zinc/52/88/33/569528833.db2.gz VQWJMFCSBOAHFL-FQEVSTJZSA-N 1 0 432.528 2.438 10 0 IEAERO CN1CCC([NH2+][C@@H]2CCC[C@@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)CC1 ZINC000096113506 291333118 /nfs/dbraw/zinc/33/31/18/291333118.db2.gz ZMKGLHYUALOSBW-DYESRHJHSA-N 1 0 436.547 2.282 10 0 biogenic IEAERO OC[C@@H](O)Cn1cnc2c1ncnc2N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000031597606 132226202 /nfs/dbraw/zinc/22/62/02/132226202.db2.gz QLCXMURPOHOVGQ-NRFANRHFSA-N 1 0 444.539 2.091 10 0 IEAERO O=C(c1nn(Cc2ccccn2)c2c1C[N@@H+](C1Cc3ccccc3C1)CC2)N1CCOCC1 ZINC000020601449 526927126 /nfs/dbraw/zinc/92/71/26/526927126.db2.gz HTPXRFQTLCCYDC-UHFFFAOYSA-N 1 0 443.551 2.324 10 0 IEAERO O=c1[nH]c2ccc(S(=O)(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)cc2[nH]1 ZINC000035536692 527442974 /nfs/dbraw/zinc/44/29/74/527442974.db2.gz YWSSXORDUDXWIO-UHFFFAOYSA-N 1 0 428.558 2.479 10 0 IEAERO CN(C[C@@H]1COCCO1)C(=O)c1cccc(OC2CC[NH+](C3CCN(C)CC3)CC2)c1 ZINC000019791270 569329220 /nfs/dbraw/zinc/32/92/20/569329220.db2.gz WCNAILMBDUFBEM-HSZRJFAPSA-N 1 0 431.577 2.111 10 0 IEAERO COC(=O)C1=CO[C@@H](C)[C@@H]2C[N@@H+]3CC[C@@]4(C(=O)Nc5cc(OC)c(OC)cc54)[C@@H]3C[C@H]12 ZINC000013383244 291333317 /nfs/dbraw/zinc/33/33/17/291333317.db2.gz QIZNWMMOECVGAP-XRWSZIPKSA-N 1 0 428.485 2.080 10 0 biogenic IEAERO CC[NH+](CC)CCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1 ZINC000009831232 193898721 /nfs/dbraw/zinc/89/87/21/193898721.db2.gz IMIBQHBGLQHNRY-UHFFFAOYSA-N 1 0 446.555 2.483 10 0 IEAERO COc1cc(Br)cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)c1OC ZINC000020933792 522027345 /nfs/dbraw/zinc/02/73/45/522027345.db2.gz FVJCQHCHFMWDRS-UHFFFAOYSA-N 1 0 429.336 2.446 10 0 IEAERO Cc1noc(C)c1S(=O)(=O)N1CCC(CC(=O)NCCC[N@H+]2CCC[C@@H](C)C2)CC1 ZINC000035459662 526547775 /nfs/dbraw/zinc/54/77/75/526547775.db2.gz XALOJIBYQCVXFY-MRXNPFEDSA-N 1 0 440.610 2.320 10 0 IEAERO [NH3+][C@@H]1C[C@@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)N(Cc2ccccn2)C1 ZINC000299786085 568757444 /nfs/dbraw/zinc/75/74/44/568757444.db2.gz LXWQTDQHFUONCI-XLIONFOSSA-N 1 0 433.478 2.351 10 0 IEAERO CC1CC[NH+](CCNC(=O)C2CCC(Cn3c(=O)[nH]c4ccccc4c3=O)CC2)CC1 ZINC000006918014 569108718 /nfs/dbraw/zinc/10/87/18/569108718.db2.gz JMQQSSDKPCHXIY-UHFFFAOYSA-N 1 0 426.561 2.344 10 0 IEAERO C[NH2+][C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C ZINC000255981939 581095615 /nfs/dbraw/zinc/09/56/15/581095615.db2.gz JUJIMRZGUBTJRV-UMSONDCASA-N 1 0 442.604 2.310 10 0 IEAERO O=C(C[C@H]1C(=O)NCCN1Cc1ccccc1F)NCC1CC[NH+](C2CCCC2)CC1 ZINC000011661916 556343568 /nfs/dbraw/zinc/34/35/68/556343568.db2.gz DMQTYHZLPQQMHZ-QFIPXVFZSA-N 1 0 430.568 2.287 10 0 IEAERO CCC[C@H](C(=O)NC1=NN(C(C)=O)C2(CCN(C(=O)OC(C)(C)C)CC2)S1)[NH+](C)C ZINC000408518129 557412349 /nfs/dbraw/zinc/41/23/49/557412349.db2.gz VJVJHWXEGYCXFM-OAHLLOKOSA-N 1 0 441.598 2.426 10 0 IEAERO CC[N@@H+]1CCC[C@H]1CNC(=O)c1c(O)c(I)cc(OC)c1OC ZINC000026379848 563031377 /nfs/dbraw/zinc/03/13/77/563031377.db2.gz BKJGKGPGPACEQW-JTQLQIEISA-N 1 0 434.274 2.228 10 0 IEAERO O=C(C1CCN(c2nnc(N3CCCC3=O)s2)CC1)N1CCC([NH+]2CCCCC2)CC1 ZINC000015777341 568823923 /nfs/dbraw/zinc/82/39/23/568823923.db2.gz DXIHKUOFIILBMO-UHFFFAOYSA-N 1 0 446.621 2.358 10 0 IEAERO COc1ccc(CN2c3cc(C(=O)NCCN4CC[NH+](C)CC4)ccc3OC[C@H]2C)cc1 ZINC000040455631 569506570 /nfs/dbraw/zinc/50/65/70/569506570.db2.gz PTCHAVOMTGFCCH-LJQANCHMSA-N 1 0 438.572 2.460 10 0 IEAERO COC(=O)[C@@H](Cc1cccc(C(N)=[NH2+])c1)[C@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1 ZINC000109955840 569587074 /nfs/dbraw/zinc/58/70/74/569587074.db2.gz PFGVNLZDWRZPJW-AOMKIAJQSA-N 1 0 446.507 2.421 10 0 IEAERO