smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H]([NH3+])CSc1ccccc1 ZINC000022048455 518748055 /nfs/dbraw/zinc/74/80/55/518748055.db2.gz FWGHKOLIXLOLBU-XRYRHKQGSA-N 1 0 433.662 3.262 10 0 in-vitro IGAERO CC(C)C[NH+](CCNC(=O)C[C@H](C(=O)N1CCc2ccccc21)n1ccnc1)CC(C)C ZINC000020684178 519717303 /nfs/dbraw/zinc/71/73/03/519717303.db2.gz GXRQNBLHUJIVGR-HSZRJFAPSA-N 1 0 439.604 3.134 10 0 IGAERO Cn1nc(C(=O)NCc2ccncc2)c2c1CC[C@H]([NH2+]Cc1ccc(C(F)(F)F)cc1)C2 ZINC000014540131 527546036 /nfs/dbraw/zinc/54/60/36/527546036.db2.gz HANJLKLCEPTZAP-SFHVURJKSA-N 1 0 443.473 3.411 10 0 IGAERO O=C(NCCCO)c1cn([C@H]2CCC[N@H+](Cc3ccc(-c4ccc(Cl)cc4)o3)C2)nn1 ZINC000012148863 527679588 /nfs/dbraw/zinc/67/95/88/527679588.db2.gz IWCJIWLUYCMUOF-SFHVURJKSA-N 1 0 443.935 3.141 10 0 IGAERO O=C(CN1CC(=O)Oc2ccccc21)N1CC[C@]2(C1)CCC[N@@H+](Cc1ccc(F)cc1)C2 ZINC000011817905 556658431 /nfs/dbraw/zinc/65/84/31/556658431.db2.gz VELNTKWDADWKQR-RUZDIDTESA-N 1 0 437.515 3.066 10 0 IGAERO O=C(NC(=S)NCCC1CC[NH+](Cc2ccccc2)CC1)c1ccc2c(c1)OCO2 ZINC000000598308 562918537 /nfs/dbraw/zinc/91/85/37/562918537.db2.gz OPLHGJDLBDRUTM-UHFFFAOYSA-N 1 0 425.554 3.322 10 0 investigational IGAERO CN(Cc1cccnc1)C(=O)C[C@@H]1C(=O)NCC[N@H+]1CC(c1ccccc1)c1ccccc1 ZINC000055089524 563142300 /nfs/dbraw/zinc/14/23/00/563142300.db2.gz SXWGXQVYYCCCIH-RUZDIDTESA-N 1 0 442.563 3.063 10 0 IGAERO CN(Cc1cccnc1)C(=O)C[C@H]1C(=O)NCC[N@H+]1CC(c1ccccc1)c1ccccc1 ZINC000055089528 563142308 /nfs/dbraw/zinc/14/23/08/563142308.db2.gz SXWGXQVYYCCCIH-VWLOTQADSA-N 1 0 442.563 3.063 10 0 IGAERO C[NH+](C)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@H]1c1cccnc1 ZINC000033584338 557415094 /nfs/dbraw/zinc/41/50/94/557415094.db2.gz QEZDLVUHNSGQLE-QGZVFWFLSA-N 1 0 428.286 3.057 10 0 IGAERO CC(=O)Oc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000065739916 569296924 /nfs/dbraw/zinc/29/69/24/569296924.db2.gz XNHIWNXIIJPWLD-YADHBBJMSA-N 1 0 442.537 3.285 10 0 in-vitro IGAERO C[NH+]1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NCc2ccncc2)CC1 ZINC000020779106 523909732 /nfs/dbraw/zinc/90/97/32/523909732.db2.gz SYNPPTPCVSRPBO-UHFFFAOYSA-N 1 0 448.542 3.330 10 0 IGAERO Cc1ccc(CNC(=O)C[C@H]2C(=O)NCC[N@H+]2CC(c2ccccc2)c2ccccc2)o1 ZINC000012718225 524511460 /nfs/dbraw/zinc/51/14/60/524511460.db2.gz CLTCTRAXTWQCIL-DEOSSOPVSA-N 1 0 431.536 3.227 10 0 IGAERO Cc1nc(N2CCC([NH2+]Cc3cccc(F)c3F)CC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000012181947 526962607 /nfs/dbraw/zinc/96/26/07/526962607.db2.gz QWSDZMBFTVUGJV-UHFFFAOYSA-N 1 0 446.523 3.379 10 0 IGAERO O=C(Cc1ccc(N2CCC([NH2+]CCc3cnccn3)CC2)cc1)NCc1ccccc1 ZINC000020598935 527236172 /nfs/dbraw/zinc/23/61/72/527236172.db2.gz CTEUWYHGFZNORT-UHFFFAOYSA-N 1 0 429.568 3.137 10 0 IGAERO NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CC[N@H+](CCc2ccc3c(c2)[C@H](O)CO3)C1 ZINC000065742817 556697594 /nfs/dbraw/zinc/69/75/94/556697594.db2.gz MQEQBFMESJKUBQ-ILBGXUMGSA-N 1 0 442.559 3.448 10 0 in-vitro IGAERO COC(=O)[C@H]1CC(=O)N(OCc2cccc(OC)c2)C12CC[NH+](C[C@@H]1CC=CCC1)CC2 ZINC000072142193 557044923 /nfs/dbraw/zinc/04/49/23/557044923.db2.gz LWRYQLGDFVXPMU-DENIHFKCSA-N 1 0 442.556 3.339 10 0 IGAERO CCC[NH+]1CCN(Cn2nc3n(c2=S)c2ccccc2c(=O)n3-c2ccccc2)CC1 ZINC000022918518 519859298 /nfs/dbraw/zinc/85/92/98/519859298.db2.gz DNUKYMYJDZXCEK-UHFFFAOYSA-N 1 0 434.569 3.154 10 0 IGAERO COCCNC(=O)[C@@H]1C[C@@H]([NH2+]Cc2cccc3ccccc32)CN1C1Cc2ccccc2C1 ZINC000020908633 523915326 /nfs/dbraw/zinc/91/53/26/523915326.db2.gz GQLLWSFRHPODCR-SQHAQQRYSA-N 1 0 443.591 3.302 10 0 IGAERO CC(=O)Nc1cnn(-c2ccc(C(=O)N3CCC([N@@H+]4CCc5ccccc5C4)CC3)cc2)c1 ZINC000012245727 519751591 /nfs/dbraw/zinc/75/15/91/519751591.db2.gz DHVUWNPEGISQDE-UHFFFAOYSA-N 1 0 443.551 3.494 10 0 IGAERO COc1ccc(CC[N@H+](C)[C@@H]2CCCN(C(=O)c3noc4c3CCCC4)C2)cc1OC ZINC000012298666 523941165 /nfs/dbraw/zinc/94/11/65/523941165.db2.gz NMFBJBCVBPIQDM-GOSISDBHSA-N 1 0 427.545 3.350 10 0 IGAERO CC(C)(CO)[N@@H+]1CCCN(c2ccc(NC(=O)COc3ccc(Cl)cc3)cn2)CC1 ZINC000034682337 555816423 /nfs/dbraw/zinc/81/64/23/555816423.db2.gz QASJUJCOPRCNIU-UHFFFAOYSA-N 1 0 432.952 3.036 10 0 IGAERO COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@@H]1CCC[NH2+][C@H]1c1ccccc1 ZINC000027522258 563042833 /nfs/dbraw/zinc/04/28/33/563042833.db2.gz XILNRORTJVDYRH-MJGOQNOKSA-N 1 0 432.450 3.273 10 0 IGAERO O=C(NCC[NH+]1CCCCC1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@@H]2C1 ZINC000040891824 563109891 /nfs/dbraw/zinc/10/98/91/563109891.db2.gz JJDDRYMIPIEXKX-QHCPKHFHSA-N 1 0 448.567 3.262 10 0 in-vitro IGAERO COCCc1ncc(CN2CC[C@@]3(C2)CCC[N@H+](Cc2cccc(OC)c2OC)C3)cn1 ZINC000055131608 569290468 /nfs/dbraw/zinc/29/04/68/569290468.db2.gz GMEBDCJFQZGNIF-VWLOTQADSA-N 1 0 440.588 3.171 10 0 IGAERO CCc1nnc(-c2ccc3ccn(CC(=O)NCC[N@@H+]4CCc5ccccc5C4)c3c2)o1 ZINC000035462312 522719533 /nfs/dbraw/zinc/71/95/33/522719533.db2.gz OEJAQESLZULDSM-UHFFFAOYSA-N 1 0 429.524 3.428 10 0 IGAERO COc1ccc(CC(=O)Nc2ccc(N3CCC([NH2+]CCn4ccnc4)CC3)cc2)cc1 ZINC000012151156 523908774 /nfs/dbraw/zinc/90/87/74/523908774.db2.gz FVAPZPZJSZJCEV-UHFFFAOYSA-N 1 0 433.556 3.332 10 0 IGAERO C[C@@H](C(=O)NCCN1CC[NH+](C)CC1)n1nc(-c2ccccc2)c2cc(Cl)ccc21 ZINC000021349320 524187531 /nfs/dbraw/zinc/18/75/31/524187531.db2.gz UHUTWMRBLDEUDO-KRWDZBQOSA-N 1 0 425.964 3.281 10 0 IGAERO Cc1cc(-n2nnc(CN3CCC[C@H]([NH3+])C3)c2-c2ccncc2)ccc1Br ZINC000057345038 526080338 /nfs/dbraw/zinc/08/03/38/526080338.db2.gz MQSRHMZJXWEQHV-INIZCTEOSA-N 1 0 427.350 3.323 10 0 IGAERO O=C(NCCCO)c1cn([C@@H]2CCC[N@H+](Cc3ccc(-c4ccc(Cl)cc4)o3)C2)nn1 ZINC000012148862 527679544 /nfs/dbraw/zinc/67/95/44/527679544.db2.gz IWCJIWLUYCMUOF-GOSISDBHSA-N 1 0 443.935 3.141 10 0 IGAERO CCN1CCN(C(=O)c2ccc(N3CCC([NH2+][C@H](C)Cc4ccccn4)CC3)cc2)CC1 ZINC000012154354 521669741 /nfs/dbraw/zinc/66/97/41/521669741.db2.gz OZBGECFJHIKMHH-OAQYLSRUSA-N 1 0 435.616 3.049 10 0 IGAERO COc1ccc(CNCc2cnc(C)cn2)cc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012464079 524073647 /nfs/dbraw/zinc/07/36/47/524073647.db2.gz WQONPSOLXGRLHA-QFIPXVFZSA-N 1 0 428.577 3.089 10 0 IGAERO C[C@H](C(=O)NCCN1CC[NH+](C)CC1)n1nc(-c2ccccc2)c2cc(Cl)ccc21 ZINC000021349329 526051579 /nfs/dbraw/zinc/05/15/79/526051579.db2.gz UHUTWMRBLDEUDO-QGZVFWFLSA-N 1 0 425.964 3.281 10 0 IGAERO [NH3+][C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 ZINC000022048961 527337308 /nfs/dbraw/zinc/33/73/08/527337308.db2.gz WJLNUWNCHAHJJF-BVSLBCMMSA-N 1 0 425.554 3.302 10 0 in-vitro IGAERO C[NH+](C)[C@@H]1CCN(Cc2cccnc2)C[C@@H]1CCC(=O)NCCc1c[nH]c2ccccc12 ZINC000043073310 556660868 /nfs/dbraw/zinc/66/08/68/556660868.db2.gz VJEZUFSXICOGKA-WIOPSUGQSA-N 1 0 433.600 3.454 10 0 IGAERO NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CC[N@H+](CCc2ccc(O)c(CCO)c2)C1 ZINC000065742905 556697742 /nfs/dbraw/zinc/69/77/42/556697742.db2.gz VIJHRFZCGLNQFJ-RUZDIDTESA-N 1 0 444.575 3.263 10 0 in-vitro IGAERO CC[NH+]1CCN(CCNC(=O)c2ccc(Nc3cc(-c4cccc(F)c4)ncn3)cc2)CC1 ZINC000033261319 556897176 /nfs/dbraw/zinc/89/71/76/556897176.db2.gz WJUYMTIGJPKWRV-UHFFFAOYSA-N 1 0 448.546 3.394 10 0 IGAERO COC(=O)[C@H]1CC(=O)N(OCCC(C)C)C12CC[NH+](Cc1cccc(OC)c1OC)CC2 ZINC000072120821 557036010 /nfs/dbraw/zinc/03/60/10/557036010.db2.gz XTJUDOMBCFHERG-LJQANCHMSA-N 1 0 448.560 3.038 10 0 IGAERO COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCC[NH2+][C@H]1c1ccccc1 ZINC000022445948 563025637 /nfs/dbraw/zinc/02/56/37/563025637.db2.gz XILNRORTJVDYRH-HKUYNNGSSA-N 1 0 432.450 3.273 10 0 in-man IGAERO COc1ccc(Nc2cc(NCCNS(=O)(=O)c3ccc(F)cc3F)nc(C)[nH+]2)cc1 ZINC000224139039 568906589 /nfs/dbraw/zinc/90/65/89/568906589.db2.gz YULDLYISWKGFHA-UHFFFAOYSA-N 1 0 449.483 3.206 10 0 IGAERO C[C@H]1CC(=O)Nc2cc(S(=O)(=O)NC3CC[NH+](Cc4ccccc4)CC3)ccc2S1 ZINC000015730482 569539460 /nfs/dbraw/zinc/53/94/60/569539460.db2.gz FULGRYJNAWHSRV-INIZCTEOSA-N 1 0 445.610 3.452 10 0 IGAERO CCn1ccnc1CNCc1ccc(OC)c(OC[C@H](O)C[N@H+](C)Cc2ccccc2)c1 ZINC000012317146 523539146 /nfs/dbraw/zinc/53/91/46/523539146.db2.gz PXOVATNOZNVSLS-JOCHJYFZSA-N 1 0 438.572 3.073 10 0 IGAERO COc1ccc(CC[N@H+](C)[C@H]2CCCN(C(=O)c3noc4c3CCCC4)C2)cc1OC ZINC000012298667 523940450 /nfs/dbraw/zinc/94/04/50/523940450.db2.gz NMFBJBCVBPIQDM-SFHVURJKSA-N 1 0 427.545 3.350 10 0 IGAERO COc1ccc(CN(C)Cc2cc(C)n[nH]2)c(OC[C@H](O)C[NH+]2CCCCCCC2)c1 ZINC000011819771 524005658 /nfs/dbraw/zinc/00/56/58/524005658.db2.gz QFJAXFAFOFIROO-JOCHJYFZSA-N 1 0 430.593 3.365 10 0 IGAERO Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCCN3CC[NH+](C)CC3)sc21 ZINC000020239165 563024243 /nfs/dbraw/zinc/02/42/43/563024243.db2.gz BDBKSQZFDAPJNK-UHFFFAOYSA-N 1 0 431.993 3.323 10 0 IGAERO COc1ccccc1O[C@H](c1ccc(I)s1)[C@@H]1C[NH2+]CCO1 ZINC000028881342 563067824 /nfs/dbraw/zinc/06/78/24/563067824.db2.gz TUMPGFWCYJFORL-BBRMVZONSA-N 1 0 431.295 3.470 10 0 IGAERO CC[NH+]1CCN(c2ccc(N)cc2NC(=O)c2cc(Br)ccc2OC)CC1 ZINC000226259566 569177820 /nfs/dbraw/zinc/17/78/20/569177820.db2.gz HLCDKFNACUWZTC-UHFFFAOYSA-N 1 0 433.350 3.434 10 0 IGAERO CC(C)CCNC(=O)[C@@]1(C)CCC(=O)N1CCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000021776444 519659720 /nfs/dbraw/zinc/65/97/20/519659720.db2.gz LMSSTVLXSJMMBP-XMMPIXPASA-N 1 0 449.039 3.396 10 0 IGAERO C[N@H+](CCNC(=O)C1CCN(c2nc3ncccc3n3cccc23)CC1)Cc1ccccc1 ZINC000021886180 522844471 /nfs/dbraw/zinc/84/44/71/522844471.db2.gz UKKXTEGGGCOQTG-UHFFFAOYSA-N 1 0 442.567 3.347 10 0 IGAERO COc1ccc(CNCc2cnc(C)cn2)cc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012464082 524073172 /nfs/dbraw/zinc/07/31/72/524073172.db2.gz WQONPSOLXGRLHA-JOCHJYFZSA-N 1 0 428.577 3.089 10 0 IGAERO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+]([C@H]3CCSC3)CC2)N1Cc1ccccc1 ZINC000014747565 527038735 /nfs/dbraw/zinc/03/87/35/527038735.db2.gz ZQEQMTDIUKGBFT-NRFANRHFSA-N 1 0 436.581 3.386 10 0 IGAERO C[C@@H]1CCCC[N@@H+]1CCNC(=O)CN1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1 ZINC000064889432 556505776 /nfs/dbraw/zinc/50/57/76/556505776.db2.gz RZHLAEMEXXGRMU-LJQANCHMSA-N 1 0 425.552 3.091 10 0 IGAERO CC[NH+]1CCN(c2ccc(N)cc2NC(=O)c2ccc(OC)c(Br)c2)CC1 ZINC000226259707 569177862 /nfs/dbraw/zinc/17/78/62/569177862.db2.gz BCKOTYGWKDAOQC-UHFFFAOYSA-N 1 0 433.350 3.434 10 0 IGAERO CC1CCC2(CC1)OC[C@@H](C(=O)N(C)C1CC[NH+](C)CC1)N2C(=O)c1ccccc1F ZINC000034920990 569586803 /nfs/dbraw/zinc/58/68/03/569586803.db2.gz ALRYTPIHGVNWNO-LBVATQBMSA-N 1 0 431.552 3.126 10 0 IGAERO O=C1NCN(c2ccccc2)C12CC[NH+](CCCC1(c3ccc(F)cc3)OCCO1)CC2 ZINC000022058912 527072875 /nfs/dbraw/zinc/07/28/75/527072875.db2.gz SFQUTTGZLHJZLP-UHFFFAOYSA-N 1 0 439.531 3.234 10 0 in-vitro IGAERO [NH3+][C@H]1C[C@@H]1c1cccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)c1 ZINC000069476342 527419212 /nfs/dbraw/zinc/41/92/12/527419212.db2.gz DTPSXFMGMQOVTG-DSITVLBTSA-N 1 0 443.547 3.385 10 0 IGAERO C[C@@H](C(=O)N1CC[NH+](C2CCCCC2)CC1)n1c2ccccc2nc(C(F)(F)F)c1=O ZINC000032944782 557027759 /nfs/dbraw/zinc/02/77/59/557027759.db2.gz NZKPCOQBDSEZDG-HNNXBMFYSA-N 1 0 436.478 3.453 10 0 IGAERO Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)Cn2cc3c(n2)CC[C@H](C)C3)CC1 ZINC000008933579 132298204 /nfs/dbraw/zinc/29/82/04/132298204.db2.gz RDIFYWCLLDGXTL-SFHVURJKSA-N 1 0 444.023 3.298 10 0 IGAERO COc1ccc(Cc2noc(CN3CCC[N@@H+](C4Cc5ccccc5C4)CC3)n2)cc1OC ZINC000020451862 524171668 /nfs/dbraw/zinc/17/16/68/524171668.db2.gz JGVXBFNXAJXMMI-UHFFFAOYSA-N 1 0 448.567 3.353 10 0 IGAERO O=C1NC(=O)[C@](CCc2ccccc2)(C2CC[NH+](Cc3cnn(-c4ccccc4)c3)CC2)N1 ZINC000012154234 527056212 /nfs/dbraw/zinc/05/62/12/527056212.db2.gz OLQGXKNILDHGJA-SANMLTNESA-N 1 0 443.551 3.295 10 0 IGAERO c1c(-c2ccc3c(c2)OCCCO3)nc2n1C[C@H](C[NH2+]Cc1ccc3c(c1)OCO3)OC2 ZINC000096269414 560054303 /nfs/dbraw/zinc/05/43/03/560054303.db2.gz UZEXKZUOLQSNMU-SFHVURJKSA-N 1 0 435.480 3.129 10 0 IGAERO CCOc1ccccc1C[NH+]1CCC(CNC(=O)c2ccc3c(c2)NC(=O)CN3C)CC1 ZINC000020685993 521481519 /nfs/dbraw/zinc/48/15/19/521481519.db2.gz GQDGZRSJBXCSMF-UHFFFAOYSA-N 1 0 436.556 3.116 10 0 IGAERO CCN1CCN(C(=O)c2ccc(N3CCC([NH2+][C@@H](C)Cc4ccccn4)CC3)cc2)CC1 ZINC000012154351 521669596 /nfs/dbraw/zinc/66/95/96/521669596.db2.gz OZBGECFJHIKMHH-NRFANRHFSA-N 1 0 435.616 3.049 10 0 IGAERO COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CC[N@@H+](C[C@H](C)c1ccccc1)CC2 ZINC000012036593 522017129 /nfs/dbraw/zinc/01/71/29/522017129.db2.gz YDGGPRFPKYRGRC-IBGZPJMESA-N 1 0 425.573 3.295 10 0 IGAERO COC(=O)c1ccccc1C(=O)N1CCC[C@H]([N@H+](C)CCc2ccc(OC)c(OC)c2)C1 ZINC000012715842 522255680 /nfs/dbraw/zinc/25/56/80/522255680.db2.gz IXFUYBKOMLQAFK-IBGZPJMESA-N 1 0 440.540 3.270 10 0 IGAERO CC(C)NC(=O)C1CC[NH+](C2CCN(C(=O)c3ccc4cccc(F)c4n3)CC2)CC1 ZINC000013593991 556531619 /nfs/dbraw/zinc/53/16/19/556531619.db2.gz JFZOPOSCYVEQMJ-UHFFFAOYSA-N 1 0 426.536 3.215 10 0 IGAERO O=c1ccc2ccc(OCCCC[NH+]3CCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1 ZINC000039936982 556630545 /nfs/dbraw/zinc/63/05/45/556630545.db2.gz NJZRUGCXUODLTM-UHFFFAOYSA-N 1 0 446.378 3.305 10 0 IGAERO CCn1ccnc1CNCc1ccc(OC)c(OC[C@@H](O)C[N@H+](C)Cc2ccccc2)c1 ZINC000012317145 523538701 /nfs/dbraw/zinc/53/87/01/523538701.db2.gz PXOVATNOZNVSLS-QFIPXVFZSA-N 1 0 438.572 3.073 10 0 IGAERO NC(=O)C(c1ccccc1)(c1ccccc1)[C@H]1CC[N@H+](CCc2ccc(O)c(CCO)c2)C1 ZINC000065742906 556697735 /nfs/dbraw/zinc/69/77/35/556697735.db2.gz VIJHRFZCGLNQFJ-VWLOTQADSA-N 1 0 444.575 3.263 10 0 in-vitro IGAERO O=S(=O)(Nc1ccc(N2CCC([NH2+]CCc3cnccn3)CC2)cc1)c1ccccc1 ZINC000011785270 132339747 /nfs/dbraw/zinc/33/97/47/132339747.db2.gz GIHINJJPYBTXDG-UHFFFAOYSA-N 1 0 437.569 3.079 10 0 IGAERO CC(=O)N1C[C@H](C)Oc2ccc(S(=O)(=O)N3CCC(C[NH+]4CCCCCC4)CC3)cc21 ZINC000032951911 519636056 /nfs/dbraw/zinc/63/60/56/519636056.db2.gz ITPCKFWUNZGIEU-SFHVURJKSA-N 1 0 449.617 3.097 10 0 IGAERO CCOc1ccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)Cc2cccc(Cl)c2)cc1 ZINC000035422075 520891050 /nfs/dbraw/zinc/89/10/50/520891050.db2.gz SBMLZISRROQOJM-UHFFFAOYSA-N 1 0 429.948 3.203 10 0 IGAERO Cc1ccc(CNC(=O)C[C@@H]2C(=O)NCC[N@H+]2CC(c2ccccc2)c2ccccc2)o1 ZINC000012718227 524511150 /nfs/dbraw/zinc/51/11/50/524511150.db2.gz CLTCTRAXTWQCIL-XMMPIXPASA-N 1 0 431.536 3.227 10 0 IGAERO O=C(c1cn(C2CC[NH+](CC(c3ccccc3)c3ccccc3)CC2)nn1)N1CCOCC1 ZINC000014995942 526863763 /nfs/dbraw/zinc/86/37/63/526863763.db2.gz FVCWPLCEZPBQRQ-UHFFFAOYSA-N 1 0 445.567 3.220 10 0 IGAERO [NH3+][C@@H]1CCCN(c2nc3ccsc3c(=O)n2Cc2ccc(Br)cc2F)C1 ZINC000057344252 527348178 /nfs/dbraw/zinc/34/81/78/527348178.db2.gz XBRLODRIBMZTJT-CYBMUJFWSA-N 1 0 437.338 3.335 10 0 IGAERO CCn1cc(C(=O)Nc2ccc(C(=O)NCC[NH+](CC)CC)cc2)c(=O)c2ccc(C)nc21 ZINC000003017566 562931640 /nfs/dbraw/zinc/93/16/40/562931640.db2.gz JBKNIQNLQIQTMY-UHFFFAOYSA-N 1 0 449.555 3.049 10 0 IGAERO COCCc1ncc(CN2CC[C@]3(C2)CCC[N@H+](Cc2cccc(OC)c2OC)C3)cn1 ZINC000055131611 569290436 /nfs/dbraw/zinc/29/04/36/569290436.db2.gz GMEBDCJFQZGNIF-RUZDIDTESA-N 1 0 440.588 3.171 10 0 IGAERO CCn1ccnc1CN(C)Cc1ccccc1OC[C@@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000020541265 523526515 /nfs/dbraw/zinc/52/65/15/523526515.db2.gz RRPLAMOVJPDLAZ-DEOSSOPVSA-N 1 0 434.584 3.333 10 0 IGAERO [NH3+][C@H]1CCCN(c2nc3ccsc3c(=O)n2Cc2ccc(Br)cc2F)C1 ZINC000057344247 527401522 /nfs/dbraw/zinc/40/15/22/527401522.db2.gz XBRLODRIBMZTJT-ZDUSSCGKSA-N 1 0 437.338 3.335 10 0 IGAERO [NH3+][C@H]1C[C@H]1c1cccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)c1 ZINC000069476340 527418728 /nfs/dbraw/zinc/41/87/28/527418728.db2.gz DTPSXFMGMQOVTG-SDHOMARFSA-N 1 0 443.547 3.385 10 0 IGAERO COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CC[N@@H+](C[C@@H](C)c1ccccc1)CC2 ZINC000012036591 556390225 /nfs/dbraw/zinc/39/02/25/556390225.db2.gz YDGGPRFPKYRGRC-LJQANCHMSA-N 1 0 425.573 3.295 10 0 IGAERO CC(=O)Nc1ccc(C[NH2+]C[C@H]2Cn3cc(-c4ccc5c(c4)OCCCO5)nc3CO2)cc1 ZINC000096269412 560054228 /nfs/dbraw/zinc/05/42/28/560054228.db2.gz OKSUIZDXRPUHMB-NRFANRHFSA-N 1 0 448.523 3.358 10 0 IGAERO C[C@H]1CCC[N@H+](CCCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C1 ZINC000033131298 569584610 /nfs/dbraw/zinc/58/46/10/569584610.db2.gz KUPFKKZORKQDDZ-KRWDZBQOSA-N 1 0 442.025 3.366 10 0 IGAERO COC1CCN(C(=O)C2CC[NH+](C3CCN(c4nc5ccccc5o4)CC3)CC2)CC1 ZINC000012593794 522692079 /nfs/dbraw/zinc/69/20/79/522692079.db2.gz SNESCHRUBHPYSF-UHFFFAOYSA-N 1 0 426.561 3.146 10 0 IGAERO COc1cc(C)c(C[N@@H+]2CC[C@H]3[C@H](CCC(=O)N3CCCN3CCCC3=O)C2)cc1C ZINC000014985930 556472734 /nfs/dbraw/zinc/47/27/34/556472734.db2.gz DOLXOZRAKGAHNJ-IRLDBZIGSA-N 1 0 427.589 3.137 10 0 IGAERO COC(=O)[C@H]1CC(=O)N(OCc2cccc(OC)c2)C12CC[NH+](C[C@H]1CC=CCC1)CC2 ZINC000072142191 557044896 /nfs/dbraw/zinc/04/48/96/557044896.db2.gz LWRYQLGDFVXPMU-SIKLNZKXSA-N 1 0 442.556 3.339 10 0 IGAERO CCC[NH+]1CCN(CCCNc2nc3c(cnn3C)c(Nc3ccc(F)cc3)n2)CC1 ZINC000021928582 519858013 /nfs/dbraw/zinc/85/80/13/519858013.db2.gz PABJIBJOPYUAJA-UHFFFAOYSA-N 1 0 426.544 3.076 10 0 IGAERO C[N@H+](CCNC(=O)CN1c2ccccc2-n2cccc2SCC1=O)C1CCCCC1 ZINC000021088711 522846219 /nfs/dbraw/zinc/84/62/19/522846219.db2.gz KFZRSPWOUPWWNK-UHFFFAOYSA-N 1 0 426.586 3.297 10 0 IGAERO CC(C)C[NH+](CCNC(=O)C[C@@H](C(=O)N1CCc2ccccc21)n1ccnc1)CC(C)C ZINC000020684172 519717130 /nfs/dbraw/zinc/71/71/30/519717130.db2.gz GXRQNBLHUJIVGR-QHCPKHFHSA-N 1 0 439.604 3.134 10 0 IGAERO CC[N@H+](Cc1ccncc1)[C@H]1CCCN(C(=O)Cc2cc(OC)c(OC)c(OC)c2)C1 ZINC000012373631 521424081 /nfs/dbraw/zinc/42/40/81/521424081.db2.gz VMICFKALEYMXSU-FQEVSTJZSA-N 1 0 427.545 3.163 10 0 IGAERO COc1cc(-c2nc(CN3CCC([NH+]4CCSCC4)CC3)c(C)o2)cc2c1OCO2 ZINC000020539898 521904805 /nfs/dbraw/zinc/90/48/05/521904805.db2.gz VXCMKNKLHUSLTA-UHFFFAOYSA-N 1 0 431.558 3.401 10 0 IGAERO COC(=O)c1ccccc1C(=O)N1CCC[C@@H]([N@H+](C)CCc2ccc(OC)c(OC)c2)C1 ZINC000012715839 522255459 /nfs/dbraw/zinc/25/54/59/522255459.db2.gz IXFUYBKOMLQAFK-LJQANCHMSA-N 1 0 440.540 3.270 10 0 IGAERO COc1cc(CO[C@H]2CN(C3CC[NH+](C(C)C)CC3)CC(=O)N(C(C)C)C2)cc(OC)c1 ZINC000014748674 522499740 /nfs/dbraw/zinc/49/97/40/522499740.db2.gz QORHUMOTMQUEHC-DEOSSOPVSA-N 1 0 447.620 3.014 10 0 IGAERO COc1ccc(C[N@@H+]2CCN(Cc3cc(OC)c(O)c(OC)c3)C[C@@H]2CCO)c(C)c1C ZINC000020784269 524033184 /nfs/dbraw/zinc/03/31/84/524033184.db2.gz UTFJVKGAYPEUPV-NRFANRHFSA-N 1 0 444.572 3.104 10 0 IGAERO Cc1cc(-n2nnc(CN3CCC[C@@H]([NH3+])C3)c2-c2ccncc2)ccc1Br ZINC000057345046 526080116 /nfs/dbraw/zinc/08/01/16/526080116.db2.gz MQSRHMZJXWEQHV-MRXNPFEDSA-N 1 0 427.350 3.323 10 0 IGAERO Cc1cc(-n2nnc(CN3CCC([NH3+])CC3)c2-c2ccncc2)ccc1Br ZINC000057345032 526081154 /nfs/dbraw/zinc/08/11/54/526081154.db2.gz GTGSPJHXXAHWMR-UHFFFAOYSA-N 1 0 427.350 3.323 10 0 IGAERO O=C(COc1ccccc1)N[C@@H]1c2ccccc2C2(CC[NH+](Cc3ccco3)CC2)[C@H]1O ZINC000011911508 526985320 /nfs/dbraw/zinc/98/53/20/526985320.db2.gz XJLSXINNBGZJQJ-RPBOFIJWSA-N 1 0 432.520 3.424 10 0 IGAERO CN1CCC([NH+]2CCC(CN(Cc3ccncc3)C(=O)[C@H]3CCOC(C)(C)C3)CC2)CC1 ZINC000020211005 556998745 /nfs/dbraw/zinc/99/87/45/556998745.db2.gz HQLSGBHKCGIMKJ-QHCPKHFHSA-N 1 0 442.648 3.422 10 0 IGAERO C[C@@H]1CCC[N@H+](CCCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C1 ZINC000033131297 569584648 /nfs/dbraw/zinc/58/46/48/569584648.db2.gz KUPFKKZORKQDDZ-QGZVFWFLSA-N 1 0 442.025 3.366 10 0 IGAERO CC(C)c1ccc(S(=O)(=O)N(CC(=O)N2CC[NH2+]CC2)C[C@H](C)c2ccccc2)cc1 ZINC000045974475 569586948 /nfs/dbraw/zinc/58/69/48/569586948.db2.gz HGVOQYJCUMZBTO-FQEVSTJZSA-N 1 0 443.613 3.036 10 0 IGAERO CC1=C[C@@H](CNC(=O)COc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCC[NH+](C)C ZINC000030880382 291354674 /nfs/dbraw/zinc/35/46/74/291354674.db2.gz KWOQZUXBTNOTIY-FUDKSRODSA-N 1 0 429.605 3.104 10 0 IGAERO COCC(=O)N[C@H](CC(C)C)c1nnc2n1CC[N@@H+](Cc1cc3ccccc3s1)CC2 ZINC000011813473 556356821 /nfs/dbraw/zinc/35/68/21/556356821.db2.gz FZRQALSPJZOYPD-LJQANCHMSA-N 1 0 441.601 3.401 10 0 IGAERO CCC(CC)C[NH+]1CCC(O)(c2ccc3oc(C(=O)NC[C@H]4COCCO4)cc3c2)CC1 ZINC000014965424 556465389 /nfs/dbraw/zinc/46/53/89/556465389.db2.gz VRQWAPUCXJWTCJ-NRFANRHFSA-N 1 0 444.572 3.298 10 0 IGAERO CCOc1ccc(-n2nnc3cnc(Nc4cnn(CCCC5CC[NH2+]CC5)c4)nc32)cc1 ZINC000217485747 557666387 /nfs/dbraw/zinc/66/63/87/557666387.db2.gz FTPYKXCEWQJKRD-UHFFFAOYSA-N 1 0 447.547 3.329 10 0 IGAERO COc1ccc(CC[N@H+](C)CCCN2Cc3cc(OC)c(OC)cc3C2=O)cc1OC ZINC000000608370 562918870 /nfs/dbraw/zinc/91/88/70/562918870.db2.gz UUMGNNQOCVDZDG-UHFFFAOYSA-N 1 0 428.529 3.241 10 0 in-man IGAERO COc1ccccc1O[C@@H](c1ccc(I)s1)[C@H]1C[NH2+]CCO1 ZINC000028881362 563067831 /nfs/dbraw/zinc/06/78/31/563067831.db2.gz TUMPGFWCYJFORL-CZUORRHYSA-N 1 0 431.295 3.470 10 0 IGAERO O=C(CN1CCn2nc(-c3ccc(Cl)cc3)cc2C1=O)NCCC[NH+]1CCCCCC1 ZINC000015775391 568823572 /nfs/dbraw/zinc/82/35/72/568823572.db2.gz YTSLFKPKVAKGOW-UHFFFAOYSA-N 1 0 443.979 3.042 10 0 IGAERO O=C(NCCN1CCc2ccccc2C1)c1cccc(N2CC[NH2+][C@@H](c3ccccc3)C2)n1 ZINC000065256363 569123371 /nfs/dbraw/zinc/12/33/71/569123371.db2.gz DQDUINPUGOLQAB-RUZDIDTESA-N 1 0 441.579 3.021 10 0 IGAERO COc1ccc(CC[N@H+](C)[C@@H]2CCc3c(c(C(=O)N4CCCCC4)nn3C)C2)cc1OC ZINC000014536146 523940696 /nfs/dbraw/zinc/94/06/96/523940696.db2.gz XPJOSTJUCZPZHY-LJQANCHMSA-N 1 0 440.588 3.095 10 0 IGAERO [NH3+][C@@H]1C[C@H]1c1ccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)cc1 ZINC000058574792 563144747 /nfs/dbraw/zinc/14/47/47/563144747.db2.gz IRXNZDLBTXVBDW-GVAUOCQISA-N 1 0 443.547 3.385 10 0 IGAERO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(OC)c(Br)c3)cc2N)CC1 ZINC000226263905 569177992 /nfs/dbraw/zinc/17/79/92/569177992.db2.gz CINFGHXPUWXQFY-UHFFFAOYSA-N 1 0 433.350 3.434 10 0 IGAERO CC(C)c1ccc(S(=O)(=O)N(CC(=O)N2CC[NH2+]CC2)C[C@@H](C)c2ccccc2)cc1 ZINC000045974473 569586995 /nfs/dbraw/zinc/58/69/95/569586995.db2.gz HGVOQYJCUMZBTO-HXUWFJFHSA-N 1 0 443.613 3.036 10 0 IGAERO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([NH2+]CCO)C[C@@H](c3ccc(F)cc3)N21 ZINC000012603243 523808135 /nfs/dbraw/zinc/80/81/35/523808135.db2.gz JORKWFURZIKOEA-WIQPIVSASA-N 1 0 437.515 3.233 10 0 IGAERO COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCC[NH2+][C@@H]1c1ccccc1 ZINC000027522256 563042846 /nfs/dbraw/zinc/04/28/46/563042846.db2.gz XILNRORTJVDYRH-PKOBYXMFSA-N 1 0 432.450 3.273 10 0 IGAERO CCc1nn([C@@H](C)C(=O)NCCC[N@H+](C)Cc2ccccc2)c(=O)c2cc3occc3n21 ZINC000008965008 569491266 /nfs/dbraw/zinc/49/12/66/569491266.db2.gz YEZBAHBCNFHJSJ-KRWDZBQOSA-N 1 0 435.528 3.004 10 0 IGAERO CC(C)CCNC(=O)[C@]1(C)CCC(=O)N1CCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000021776449 519661456 /nfs/dbraw/zinc/66/14/56/519661456.db2.gz LMSSTVLXSJMMBP-DEOSSOPVSA-N 1 0 449.039 3.396 10 0 IGAERO CCC(CC)C[NH+]1CCC(O)(c2ccc3oc(C(=O)NC[C@@H]4COCCO4)cc3c2)CC1 ZINC000014965420 556465406 /nfs/dbraw/zinc/46/54/06/556465406.db2.gz VRQWAPUCXJWTCJ-OAQYLSRUSA-N 1 0 444.572 3.298 10 0 IGAERO O=C(CN1CC(=O)Oc2ccccc21)N1CC[C@@]2(C1)CCC[N@@H+](Cc1ccc(F)cc1)C2 ZINC000011817906 556658446 /nfs/dbraw/zinc/65/84/46/556658446.db2.gz VELNTKWDADWKQR-VWLOTQADSA-N 1 0 437.515 3.066 10 0 IGAERO Cc1ccnc(N2CCC(C(=O)NCC[N@H+](CCc3ccccc3)Cc3ccco3)CC2)n1 ZINC000065001849 556830186 /nfs/dbraw/zinc/83/01/86/556830186.db2.gz GCCVMEFARYHINL-UHFFFAOYSA-N 1 0 447.583 3.456 10 0 IGAERO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)Nc2cc(OC)cc(OC)c2)cc1OC ZINC000028382135 563054055 /nfs/dbraw/zinc/05/40/55/563054055.db2.gz GQBVZTFUPPLUON-UHFFFAOYSA-N 1 0 444.532 3.428 10 0 IGAERO CC[N@H+](Cc1ccncc1)[C@@H]1CCCN(C(=O)Cc2cc(OC)c(OC)c(OC)c2)C1 ZINC000012373630 521421986 /nfs/dbraw/zinc/42/19/86/521421986.db2.gz VMICFKALEYMXSU-HXUWFJFHSA-N 1 0 427.545 3.163 10 0 IGAERO CN(CC(=O)NCC1([N@H+](C)Cc2ccccc2)Cc2ccccc2C1)Cc1ccccn1 ZINC000012304028 522468600 /nfs/dbraw/zinc/46/86/00/522468600.db2.gz YYZVIPAEURCXKD-UHFFFAOYSA-N 1 0 428.580 3.299 10 0 IGAERO COc1ccccc1-n1cc([C@@H]2C[C@H]3CN(Cc4cccnc4)C(=O)[C@]34CCC[N@H+]24)cn1 ZINC000012430012 524306462 /nfs/dbraw/zinc/30/64/62/524306462.db2.gz ZDCHCVPMWVQCDF-XTJBDQBJSA-N 1 0 429.524 3.214 10 0 IGAERO Cc1ncc2c(c1CNC(=O)C[NH+]1CCCCC1)CCN(C(=O)C1C(C)(C)C1(C)C)C2 ZINC000012156779 527316415 /nfs/dbraw/zinc/31/64/15/527316415.db2.gz FJPPNRSCANRPJT-UHFFFAOYSA-N 1 0 426.605 3.059 10 0 IGAERO COC(=O)[C@@H]1CC(=O)N(OCc2cccc(OC)c2)C12CC[NH+](C[C@@H]1CC=CCC1)CC2 ZINC000072142194 557044842 /nfs/dbraw/zinc/04/48/42/557044842.db2.gz LWRYQLGDFVXPMU-KNQAVFIVSA-N 1 0 442.556 3.339 10 0 IGAERO C[NH+]1CCC(C(=O)Nc2[nH]nc3nc(-c4ccc(O)cc4)c(Br)cc32)CC1 ZINC000003817137 562938619 /nfs/dbraw/zinc/93/86/19/562938619.db2.gz BSHCILRNXWKQAL-UHFFFAOYSA-N 1 0 430.306 3.373 10 0 IGAERO Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)Cn2cc3c(n2)CC[C@@H](C)C3)CC1 ZINC000009823672 132329455 /nfs/dbraw/zinc/32/94/55/132329455.db2.gz RDIFYWCLLDGXTL-GOSISDBHSA-N 1 0 444.023 3.298 10 0 IGAERO NC(=O)C(c1ccccc1)(c1ccccc1)[C@H]1CC[N@H+](CCc2ccc3c(c2)[C@H](O)CO3)C1 ZINC000065742818 556697748 /nfs/dbraw/zinc/69/77/48/556697748.db2.gz MQEQBFMESJKUBQ-UKILVPOCSA-N 1 0 442.559 3.448 10 0 in-vitro IGAERO CC(=O)N1C[C@@H](C)Oc2ccc(S(=O)(=O)N3CCC(C[NH+]4CCCCCC4)CC3)cc21 ZINC000032951909 557247379 /nfs/dbraw/zinc/24/73/79/557247379.db2.gz ITPCKFWUNZGIEU-GOSISDBHSA-N 1 0 449.617 3.097 10 0 IGAERO O=C(NCCN1CCc2ccccc2C1)c1cccc(N2CC[NH2+][C@H](c3ccccc3)C2)n1 ZINC000065256362 569123331 /nfs/dbraw/zinc/12/33/31/569123331.db2.gz DQDUINPUGOLQAB-VWLOTQADSA-N 1 0 441.579 3.021 10 0 IGAERO CC[NH+](CC)CCN1C(=O)c2nc3ccccc3n2C[C@]1(C)C(=O)NC1CCCCCC1 ZINC000021862257 520663160 /nfs/dbraw/zinc/66/31/60/520663160.db2.gz ZABNZYJVPCOPKG-RUZDIDTESA-N 1 0 439.604 3.432 10 0 IGAERO CCn1ccnc1CN(C)Cc1ccccc1OC[C@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000020541266 523523805 /nfs/dbraw/zinc/52/38/05/523523805.db2.gz RRPLAMOVJPDLAZ-XMMPIXPASA-N 1 0 434.584 3.333 10 0 IGAERO CN(C)C(=O)c1ccc(N2CCC([NH2+]CC3(N4CCOCC4)CCCCCC3)CC2)cc1 ZINC000023363072 524023314 /nfs/dbraw/zinc/02/33/14/524023314.db2.gz WXJGXGAAAUMQQH-UHFFFAOYSA-N 1 0 442.648 3.372 10 0 IGAERO C[NH+]1CCN(CCNC(=O)Cc2c3ccccc3[nH]c2Sc2ccc(F)cc2)CC1 ZINC000033116261 556862019 /nfs/dbraw/zinc/86/20/19/556862019.db2.gz RTUHFXWMYMHQKV-UHFFFAOYSA-N 1 0 426.561 3.364 10 0 IGAERO C=C1C(NCCCN2CC[NH+](C3CCCCC3)CC2)=NS(=O)(=O)C1c1ccccc1 ZINC000020901148 520843131 /nfs/dbraw/zinc/84/31/31/520843131.db2.gz ZXLFHZDAKAJQHG-UHFFFAOYSA-N 1 0 430.618 3.090 10 0 IGAERO [NH3+]C1CCN(c2nc3ccsc3c(=O)n2Cc2ccc(Br)cc2F)CC1 ZINC000057344229 527145081 /nfs/dbraw/zinc/14/50/81/527145081.db2.gz VRGUPVARIQVFHK-UHFFFAOYSA-N 1 0 437.338 3.335 10 0 IGAERO O=C(NCC[NH+]1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2ccccc2c1 ZINC000064245736 556823442 /nfs/dbraw/zinc/82/34/42/556823442.db2.gz MSTXJJGAXXJCBY-UHFFFAOYSA-N 1 0 446.526 3.137 10 0 in-vitro IGAERO COC(=O)[C@@H]1CC(=O)N(OCc2cccc(OC)c2)C12CC[NH+](C[C@H]1CC=CCC1)CC2 ZINC000072142192 557044934 /nfs/dbraw/zinc/04/49/34/557044934.db2.gz LWRYQLGDFVXPMU-UGKGYDQZSA-N 1 0 442.556 3.339 10 0 IGAERO CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)[C@@H]([NH3+])CSc1ccccc1 ZINC000039034281 557629090 /nfs/dbraw/zinc/62/90/90/557629090.db2.gz FWGHKOLIXLOLBU-ITEKTMBMSA-N 1 0 433.662 3.262 10 0 in-vitro IGAERO COc1ccccc1O[C@@H](c1ccc(I)s1)[C@@H]1C[NH2+]CCO1 ZINC000028881349 563067814 /nfs/dbraw/zinc/06/78/14/563067814.db2.gz TUMPGFWCYJFORL-XJKSGUPXSA-N 1 0 431.295 3.470 10 0 IGAERO C[C@@H]1C[N@H+](Cc2ccc3nccnc3c2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1 ZINC000043201057 563119410 /nfs/dbraw/zinc/11/94/10/563119410.db2.gz SNCRCEGCQVMUBS-DNVCBOLYSA-N 1 0 429.528 3.413 10 0 in-vivo IGAERO C[C@@H]1CC(=O)Nc2cc(S(=O)(=O)NC3CC[NH+](Cc4ccccc4)CC3)ccc2S1 ZINC000015730481 569539487 /nfs/dbraw/zinc/53/94/87/569539487.db2.gz FULGRYJNAWHSRV-MRXNPFEDSA-N 1 0 445.610 3.452 10 0 IGAERO C[C@H]1CCCC[N@@H+]1CCNC(=O)CN1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1 ZINC000064889433 556505820 /nfs/dbraw/zinc/50/58/20/556505820.db2.gz RZHLAEMEXXGRMU-IBGZPJMESA-N 1 0 425.552 3.091 10 0 IGAERO Cc1cccc(CN2CCCn3nc(C(=O)NCC[N@@H+](C)C4CCCCC4)cc3C2=O)c1 ZINC000064959768 556527143 /nfs/dbraw/zinc/52/71/43/556527143.db2.gz CZSPQUZTDRHKJS-UHFFFAOYSA-N 1 0 437.588 3.232 10 0 IGAERO COc1ccccc1O[C@H](c1ccc(I)s1)[C@H]1C[NH2+]CCO1 ZINC000028881356 563067804 /nfs/dbraw/zinc/06/78/04/563067804.db2.gz TUMPGFWCYJFORL-CJNGLKHVSA-N 1 0 431.295 3.470 10 0 IGAERO O=C(NCC[NH+]1CCCCC1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1 ZINC000040891825 563109895 /nfs/dbraw/zinc/10/98/95/563109895.db2.gz JJDDRYMIPIEXKX-HSZRJFAPSA-N 1 0 448.567 3.262 10 0 in-vitro IGAERO CCN(CC[NH+]1CCCC1)Cc1cnc(S(=O)(=O)CC(C)C)n1Cc1ccccc1 ZINC000020785850 521046137 /nfs/dbraw/zinc/04/61/37/521046137.db2.gz IAQPJZGRGPNSRK-UHFFFAOYSA-N 1 0 432.634 3.279 10 0 IGAERO Cc1ccccc1C[NH+]1CCC(CNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1 ZINC000021888510 525136360 /nfs/dbraw/zinc/13/63/60/525136360.db2.gz ZWNFUWGRJLZBEZ-UHFFFAOYSA-N 1 0 441.597 3.460 10 0 IGAERO Cc1c(C(=O)N(C)C2CC[NH+](C)CC2)cnn1-c1ncc2c(n1)-c1ccccc1SC2 ZINC000012450739 525555112 /nfs/dbraw/zinc/55/51/12/525555112.db2.gz MKDLDZAKSVJCAI-UHFFFAOYSA-N 1 0 434.569 3.410 10 0 IGAERO C[C@H](C(=O)N1CC[NH+](C2CCCCC2)CC1)n1c2ccccc2nc(C(F)(F)F)c1=O ZINC000032944783 557027730 /nfs/dbraw/zinc/02/77/30/557027730.db2.gz NZKPCOQBDSEZDG-OAHLLOKOSA-N 1 0 436.478 3.453 10 0 IGAERO COC(=O)[C@@H]1CC(=O)N(OCCC(C)C)C12CC[NH+](Cc1cccc(OC)c1OC)CC2 ZINC000072120822 557036069 /nfs/dbraw/zinc/03/60/69/557036069.db2.gz XTJUDOMBCFHERG-IBGZPJMESA-N 1 0 448.560 3.038 10 0 IGAERO C[NH+](C)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@@H]1c1cccnc1 ZINC000033584336 557414829 /nfs/dbraw/zinc/41/48/29/557414829.db2.gz QEZDLVUHNSGQLE-KRWDZBQOSA-N 1 0 428.286 3.057 10 0 IGAERO CCOc1ccc(-n2nnc3cnc(Nc4ccn(CCCC5CC[NH2+]CC5)n4)nc32)cc1 ZINC000261509038 568735021 /nfs/dbraw/zinc/73/50/21/568735021.db2.gz ZIIINVWYHBUFRM-UHFFFAOYSA-N 1 0 447.547 3.329 10 0 IGAERO CCS(=O)(=O)c1ncc(CN2CCC[N@@H+](C3CCCC3)CC2)n1Cc1ccccc1 ZINC000019229492 569316565 /nfs/dbraw/zinc/31/65/65/569316565.db2.gz RGSAILAIPOIBEM-UHFFFAOYSA-N 1 0 430.618 3.175 10 0 IGAERO CC1CCC2(CC1)OC[C@H](C(=O)N(C)C1CC[NH+](C)CC1)N2C(=O)c1ccccc1F ZINC000034920992 569586776 /nfs/dbraw/zinc/58/67/76/569586776.db2.gz ALRYTPIHGVNWNO-SSSUMRQXSA-N 1 0 431.552 3.126 10 0 IGAERO O=C(c1ccc(N2CCC([NH2+]Cc3ccc(-n4cccn4)cc3)CC2)cc1)N1CCOCC1 ZINC000012243464 526697969 /nfs/dbraw/zinc/69/79/69/526697969.db2.gz LFNZLJHCBNKMEB-UHFFFAOYSA-N 1 0 445.567 3.103 10 0 IGAERO CC(=O)Oc1ccc2c3c1O[C@H]1[C@H](SC(C)=O)C=C[C@H]4[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000003785278 562937769 /nfs/dbraw/zinc/93/77/69/562937769.db2.gz CGBBASLLYGTYNG-KEESSRIGSA-N 1 0 425.550 3.485 10 0 IGAERO C[NH+]1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2Br)CC1 ZINC000043196745 563119277 /nfs/dbraw/zinc/11/92/77/563119277.db2.gz AGKMPGSBLMAGAX-UHFFFAOYSA-N 1 0 448.386 3.388 10 0 IGAERO CCc1nn([C@H](C)C(=O)NCCC[N@H+](C)Cc2ccccc2)c(=O)c2cc3occc3n21 ZINC000008965010 569491276 /nfs/dbraw/zinc/49/12/76/569491276.db2.gz YEZBAHBCNFHJSJ-QGZVFWFLSA-N 1 0 435.528 3.004 10 0 IGAERO CC[NH+](CC)CCN1C(=O)c2nc3ccccc3n2C[C@@]1(C)C(=O)NC1CCCCCC1 ZINC000021862253 520663980 /nfs/dbraw/zinc/66/39/80/520663980.db2.gz ZABNZYJVPCOPKG-VWLOTQADSA-N 1 0 439.604 3.432 10 0 IGAERO CCn1ccnc1CN(C)Cc1ccc(OC[C@@H](O)C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000012305808 523525046 /nfs/dbraw/zinc/52/50/46/523525046.db2.gz VIFCASALYNWJMQ-DEOSSOPVSA-N 1 0 434.584 3.333 10 0 IGAERO COc1ccccc1CN(CCN1CCOCC1)C(=S)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000020568248 524439274 /nfs/dbraw/zinc/43/92/74/524439274.db2.gz RPZLCKBWYFYSEP-UHFFFAOYSA-N 1 0 448.677 3.013 10 0 IGAERO CN(CC1CC[NH+](CCc2cccc(C(F)(F)F)c2)CC1)C(=O)C1=NN(C)C(=O)CC1 ZINC000012372843 522657982 /nfs/dbraw/zinc/65/79/82/522657982.db2.gz SJGZATMDTIJZGY-UHFFFAOYSA-N 1 0 438.494 3.027 10 0 IGAERO CCn1ccnc1CN(C)Cc1ccc(OC[C@H](O)C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000012305811 523526369 /nfs/dbraw/zinc/52/63/69/523526369.db2.gz VIFCASALYNWJMQ-XMMPIXPASA-N 1 0 434.584 3.333 10 0 IGAERO Cc1cc(C(F)(F)F)nc(CC[NH2+]Cc2c(C(=O)N3CCCC3)nc3ccccn32)n1 ZINC000020908358 524204708 /nfs/dbraw/zinc/20/47/08/524204708.db2.gz WIBGMJCEVLIBNB-UHFFFAOYSA-N 1 0 432.450 3.020 10 0 IGAERO O=C1NC(=O)[C@@](CCc2ccccc2)(C2CC[NH+](Cc3cnn(-c4ccccc4)c3)CC2)N1 ZINC000012154232 527051793 /nfs/dbraw/zinc/05/17/93/527051793.db2.gz OLQGXKNILDHGJA-AREMUKBSSA-N 1 0 443.551 3.295 10 0 IGAERO [NH3+][C@@H]1C[C@@H]1c1cccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)c1 ZINC000069476347 527375515 /nfs/dbraw/zinc/37/55/15/527375515.db2.gz DTPSXFMGMQOVTG-SDHSZQHLSA-N 1 0 443.547 3.385 10 0 IGAERO COCC(=O)N[C@@H](CC(C)C)c1nnc2n1CC[N@@H+](Cc1cc3ccccc3s1)CC2 ZINC000011813472 556356788 /nfs/dbraw/zinc/35/67/88/556356788.db2.gz FZRQALSPJZOYPD-IBGZPJMESA-N 1 0 441.601 3.401 10 0 IGAERO CN1CCC([NH+]2CCC(CN(Cc3ccncc3)C(=O)[C@@H]3CCOC(C)(C)C3)CC2)CC1 ZINC000020210999 556998606 /nfs/dbraw/zinc/99/86/06/556998606.db2.gz HQLSGBHKCGIMKJ-HSZRJFAPSA-N 1 0 442.648 3.422 10 0 IGAERO COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@@H]1CCC[NH2+][C@@H]1c1ccccc1 ZINC000027522254 563042809 /nfs/dbraw/zinc/04/28/09/563042809.db2.gz XILNRORTJVDYRH-IEBWSBKVSA-N 1 0 432.450 3.273 10 0 IGAERO