smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCNC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NC(C)C)sc(=S)n3c2c1 ZINC000020617763 195189509 /nfs/dbraw/zinc/18/95/09/195189509.db2.gz CTRHQQFVHPFYNA-UHFFFAOYSA-N 1 0 461.613 3.194 10 0 JGAERO CC[NH+]1CCN(c2ccc(N3CCC[C@H](C(=O)N4CCC(Cc5ccccc5)CC4)C3)nn2)CC1 ZINC000033261561 521698413 /nfs/dbraw/zinc/69/84/13/521698413.db2.gz GFNOYRRDCMDBAJ-VWLOTQADSA-N 1 0 476.669 3.316 10 0 JGAERO CC[C@H](C)NC(=O)c1cc(NS(=O)(=O)c2ccc(F)c(Cl)c2)ccc1N1CC[NH2+]CC1 ZINC000021664336 523996678 /nfs/dbraw/zinc/99/66/78/523996678.db2.gz RWWAZXHWSALVQD-AWEZNQCLSA-N 1 0 468.982 3.218 10 0 JGAERO Cc1ccccc1C[C@@]1(C2CCN(C(=O)CC(C)C)CC2)NC(=O)N(CCC[NH+](C)C)C1=O ZINC000014994827 525194604 /nfs/dbraw/zinc/19/46/04/525194604.db2.gz PUXVGWNWMSLCJZ-SANMLTNESA-N 1 0 456.631 3.065 10 0 JGAERO COc1cccc(C[C@H](C2CCN(C(=O)[C@H]3CCCC[N@@H+]3C)CC2)N(C)C(=O)c2cccnc2)c1 ZINC000012327640 526077296 /nfs/dbraw/zinc/07/72/96/526077296.db2.gz AVLUVIZPMKKKNQ-CLJLJLNGSA-N 1 0 478.637 3.496 10 0 JGAERO Cc1nn([C@@H](C)C(=O)NCCC[NH+]2CCCCC2)c(=O)c2c1nn(-c1ccccc1)c2-n1cccc1 ZINC000033267373 526301848 /nfs/dbraw/zinc/30/18/48/526301848.db2.gz UCRCNPNHVCNJAQ-NRFANRHFSA-N 1 0 487.608 3.235 10 0 JGAERO CC[NH+](CC)CCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl ZINC000009831499 555534115 /nfs/dbraw/zinc/53/41/15/555534115.db2.gz JATSIPCSRUIHOV-UHFFFAOYSA-N 1 0 481.000 3.137 10 0 JGAERO COc1ccccc1CC[NH2+]Cc1ccc(OC[C@@H](O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 ZINC000013719217 555595339 /nfs/dbraw/zinc/59/53/39/555595339.db2.gz KUXRHGPTIOWMPV-RUZDIDTESA-N 1 0 461.562 3.330 10 0 JGAERO CCC[NH+]1CCN(C(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2ccccc2F)CC1 ZINC000020114269 555652151 /nfs/dbraw/zinc/65/21/51/555652151.db2.gz PSSJATKPJSPTLT-BJKOFHAPSA-N 1 0 469.557 3.308 10 0 JGAERO Cc1nn(C)c2nc(N(C)CC[NH+](C)C)c(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)cc12 ZINC000000595524 562918282 /nfs/dbraw/zinc/91/82/82/562918282.db2.gz MFORNGKVWCJAME-UHFFFAOYSA-N 1 0 467.574 3.024 10 0 JGAERO Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)C[NH+](C)C)CC4)cc3)n2)n1C(C)C ZINC000040918217 563156235 /nfs/dbraw/zinc/15/62/35/563156235.db2.gz SNNGPRMPZIXZQE-UHFFFAOYSA-N 1 0 462.602 3.183 10 0 JGAERO COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N(C)C3CC[NH+](C)CC3)c3ccccc32)c(C)c1C ZINC000049037058 563199083 /nfs/dbraw/zinc/19/90/83/563199083.db2.gz IWZLLIVKKQKUDI-OAQYLSRUSA-N 1 0 471.623 3.157 10 0 JGAERO Cc1cc(N2CC[NH2+]CC2)cc2nc(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000049088880 563201686 /nfs/dbraw/zinc/20/16/86/563201686.db2.gz UIUYQDFIVJOTTH-OAQYLSRUSA-N 1 0 478.984 3.435 10 0 JGAERO Cc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@]2(O)C(=O)NCCC[NH+](C)C)cc1C ZINC000003619916 194341744 /nfs/dbraw/zinc/34/17/44/194341744.db2.gz UNVZFPAVCQIWCI-QFIPXVFZSA-N 1 0 475.387 3.331 10 0 JGAERO C[C@@H]1C[C@H](C)C[N@@H+](CCCNS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)C1 ZINC000004759066 194395406 /nfs/dbraw/zinc/39/54/06/194395406.db2.gz PLICBESCSQLKKT-IYBDPMFKSA-N 1 0 498.487 3.395 10 0 JGAERO CCCC[N@H+](CC)CCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004759057 194395415 /nfs/dbraw/zinc/39/54/15/194395415.db2.gz INTSWFQXLZYNGR-UHFFFAOYSA-N 1 0 472.449 3.149 10 0 JGAERO COc1cc2c(cc1OC)[C@@H](C(=O)NCCC[NH+]1C[C@H](C)C[C@@H](C)C1)[C@@H](c1cccnc1)N(C)C2=O ZINC000004734011 523034935 /nfs/dbraw/zinc/03/49/35/523034935.db2.gz OUTLZBAOKNNPKN-YYMWKTKSSA-N 1 0 494.636 3.494 10 0 JGAERO Cc1ccc(S(=O)(=O)N2CCC(CC(=O)NCCC[N@@H+]3CCc4ccccc4C3)CC2)cc1 ZINC000033254577 525522339 /nfs/dbraw/zinc/52/23/39/525522339.db2.gz FSTYQUBJMXWJKG-UHFFFAOYSA-N 1 0 469.651 3.350 10 0 JGAERO O=C([C@H]1CC=CCC1)N1CCC([C@]2(Cc3ccccc3)NC(=O)N(CC[NH+]3CCCC3)C2=O)CC1 ZINC000012244248 526531129 /nfs/dbraw/zinc/53/11/29/526531129.db2.gz UHDJNQXMYXDQIJ-FIPFOOKPSA-N 1 0 478.637 3.210 10 0 JGAERO O=C(N[C@@H]1CN(Cc2ccc(F)cc2)CCC[C@H]1O)c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000012480568 526958484 /nfs/dbraw/zinc/95/84/84/526958484.db2.gz ONAJGDUBHLCUDX-JWQCQUIFSA-N 1 0 455.574 3.056 10 0 biogenic JGAERO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+]([C@@H]3CCSC3)CC2)N1CCc1ccccc1 ZINC000014746603 527038891 /nfs/dbraw/zinc/03/88/91/527038891.db2.gz SHKCPGQIHQXEEP-JOCHJYFZSA-N 1 0 450.608 3.429 10 0 JGAERO CC1CC[NH+](CCCNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2)CC1 ZINC000009831260 555533206 /nfs/dbraw/zinc/53/32/06/555533206.db2.gz NWMZPENDKVMDCN-UHFFFAOYSA-N 1 0 486.620 3.263 10 0 JGAERO CC[NH+](CC)CCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1 ZINC000009831446 555533832 /nfs/dbraw/zinc/53/38/32/555533832.db2.gz PYPJQKZUSFJCRS-UHFFFAOYSA-N 1 0 481.000 3.137 10 0 JGAERO COCCN1C(=O)N(Cc2ccccc2)C2(CC[NH+](Cc3ccc4nsnc4c3)CC2)C1=O ZINC000014532811 555820964 /nfs/dbraw/zinc/82/09/64/555820964.db2.gz CSKXJSUCFKQWJR-UHFFFAOYSA-N 1 0 465.579 3.137 10 0 JGAERO Cc1ccnc(S[C@@H]2C[C@@H](C(=O)NCC[NH+](C)C)N(Cc3ccc(C(F)(F)F)cc3)C2)n1 ZINC000011880260 555848213 /nfs/dbraw/zinc/84/82/13/555848213.db2.gz AMZKSPOLVRJKFX-MOPGFXCFSA-N 1 0 467.561 3.217 10 0 JGAERO Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)N(Cc3ccccc3F)C2)n1 ZINC000011971238 555873989 /nfs/dbraw/zinc/87/39/89/555873989.db2.gz QYPWOPLDRZNERU-IRLDBZIGSA-N 1 0 457.619 3.132 10 0 JGAERO COc1ccccc1C(=O)N1CCc2nc(N3CC[NH+](C4CCCCC4)CC3)nc(N(C)C)c2C1 ZINC000034676799 569641638 /nfs/dbraw/zinc/64/16/38/569641638.db2.gz UGDXICUTNVVHQZ-UHFFFAOYSA-N 1 0 478.641 3.204 10 0 JGAERO O=C(c1ccc(Cl)cc1Cl)N1CCC([NH+]2CCC(C(=O)N3CCOCC3)CC2)CC1 ZINC000034912224 569671582 /nfs/dbraw/zinc/67/15/82/569671582.db2.gz FLINWDVGZAITCM-UHFFFAOYSA-N 1 0 454.398 3.169 10 0 JGAERO C[C@@H]1CCC[N@H+](CCCNS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)C1 ZINC000002496525 194162094 /nfs/dbraw/zinc/16/20/94/194162094.db2.gz AGRWDZQJJIZCCU-OAHLLOKOSA-N 1 0 484.460 3.149 10 0 JGAERO Cc1ccc(-c2noc(CCC(=O)NCCC[NH+]3CCN(c4ccc(F)cc4)CC3)n2)cc1 ZINC000004056597 194372764 /nfs/dbraw/zinc/37/27/64/194372764.db2.gz FKIMWLJCPAASGO-UHFFFAOYSA-N 1 0 451.546 3.445 10 0 JGAERO C[C@H]1CCCC[N@@H+]1CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1 ZINC000009831273 194981217 /nfs/dbraw/zinc/98/12/17/194981217.db2.gz LMBGYFHKCIDVKN-NRFANRHFSA-N 1 0 486.620 3.406 10 0 JGAERO Cc1ccc(C(=O)NCC[C@@H]2CCC[N@H+]2C)c(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1 ZINC000096281644 130028206 /nfs/dbraw/zinc/02/82/06/130028206.db2.gz VYSNOCDDZLCEPE-NRFANRHFSA-N 1 0 478.593 3.353 10 0 JGAERO CC(C)Cn1c2nnc(CCC(=O)N3CC[NH+](C4CCCCC4)CC3)n2c2ccccc2c1=O ZINC000020378304 519491495 /nfs/dbraw/zinc/49/14/95/519491495.db2.gz GKXZZJLFJRPISS-UHFFFAOYSA-N 1 0 464.614 3.110 10 0 JGAERO Cc1ccc(C(=O)N2CCC([C@]3(CCc4ccccc4)NC(=O)N(CC[NH+](C)C)C3=O)CC2)s1 ZINC000014878704 526086936 /nfs/dbraw/zinc/08/69/36/526086936.db2.gz DBDSLJCGQHEWAN-SANMLTNESA-N 1 0 482.650 3.394 10 0 JGAERO Cc1ccc(C(=O)N2CCC([C@@]3(CCc4ccccc4)NC(=O)N(CC[NH+](C)C)C3=O)CC2)s1 ZINC000014878705 526087725 /nfs/dbraw/zinc/08/77/25/526087725.db2.gz DBDSLJCGQHEWAN-AREMUKBSSA-N 1 0 482.650 3.394 10 0 JGAERO Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)NCCCN2CCOCC2)CC1 ZINC000004143176 526732016 /nfs/dbraw/zinc/73/20/16/526732016.db2.gz BEDWAXDWZAFXKE-UHFFFAOYSA-N 1 0 461.006 3.354 10 0 JGAERO CCOc1c(Br)cc(C[NH2+]CCCSc2nnnn2C)cc1Br ZINC000010475443 555719152 /nfs/dbraw/zinc/71/91/52/555719152.db2.gz XSCCJQVXQMLGSD-UHFFFAOYSA-N 1 0 465.215 3.406 10 0 JGAERO CN(C)c1cccc(NC(=O)CC[C@H]2C[N@H+](Cc3ccncc3)CC[C@H]2N2CCOCC2)c1 ZINC000019731266 556362685 /nfs/dbraw/zinc/36/26/85/556362685.db2.gz UYDZVQPWAOPZIX-WIOPSUGQSA-N 1 0 451.615 3.089 10 0 JGAERO COCCNC(=O)[C@@H]1C[C@@H]([NH2+]Cc2cccc(C(F)(F)F)c2)CN1C1Cc2ccccc2C1 ZINC000032547823 556444255 /nfs/dbraw/zinc/44/42/55/556444255.db2.gz XJTLQXAODKTZIS-GGAORHGYSA-N 1 0 461.528 3.168 10 0 JGAERO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2ccccc2F)CC1 ZINC000023137029 563019934 /nfs/dbraw/zinc/01/99/34/563019934.db2.gz LSHKQWRSQRZZBC-UHFFFAOYSA-N 1 0 488.629 3.323 10 0 JGAERO CC(C)(C)OC(=O)[C@H]1[C@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])C1CCCCC1)C(C)(C)C ZINC000088265329 569717985 /nfs/dbraw/zinc/71/79/85/569717985.db2.gz LLEPKFITUHEOIF-XDWAVFMPSA-N 1 0 463.663 3.394 10 0 JGAERO CCC[NH+](CCC)CCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004759054 194395391 /nfs/dbraw/zinc/39/53/91/194395391.db2.gz REHUIYYPQCQKCF-UHFFFAOYSA-N 1 0 472.449 3.149 10 0 JGAERO CC1CCN(c2ccc(C(=O)NCC[NH+]3CCCC3)cc2S(=O)(=O)N2CCC(C)CC2)CC1 ZINC000033053359 521038779 /nfs/dbraw/zinc/03/87/79/521038779.db2.gz INPWWKRDKWDPSU-UHFFFAOYSA-N 1 0 476.687 3.169 10 0 JGAERO Cc1cccc(N2CC[N@@H+](CCCNC(=O)C3CCN(c4nccc(C)n4)CC3)C[C@@H]2C)c1 ZINC000065001828 524556680 /nfs/dbraw/zinc/55/66/80/524556680.db2.gz WDQYPZNJDNXONQ-QFIPXVFZSA-N 1 0 450.631 3.027 10 0 JGAERO O=C1N[C@](Cc2ccccc2)(C2CC[NH+]([C@H]3CCSC3)CC2)C(=O)N1CCc1ccccn1 ZINC000012338144 527086671 /nfs/dbraw/zinc/08/66/71/527086671.db2.gz WUXBBBIRJGNMPO-JYFHCDHNSA-N 1 0 464.635 3.375 10 0 JGAERO C[C@H]1CCCC[N@@H+]1CCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1 ZINC000009831331 555533111 /nfs/dbraw/zinc/53/31/11/555533111.db2.gz ZXGYQCVRHSIEJB-IBGZPJMESA-N 1 0 490.583 3.155 10 0 JGAERO O=C(CC[C@H]1CN(Cc2cccc(Cl)c2)CC[C@H]1[NH+]1CCCC1)NCCCN1CCOCC1 ZINC000011967801 555872600 /nfs/dbraw/zinc/87/26/00/555872600.db2.gz PNBNPFBGSYYGJS-UKILVPOCSA-N 1 0 477.093 3.245 10 0 JGAERO CC[NH+](CC)CCN1C(=O)[C@H](Cc2ccccc2)NC12CCN(C(=O)c1ccccc1F)CC2 ZINC000036026533 569750841 /nfs/dbraw/zinc/75/08/41/569750841.db2.gz FMINKRINNKQHDN-DEOSSOPVSA-N 1 0 466.601 3.143 10 0 JGAERO CC[NH+]1CCN(c2ccc(NC(=O)c3ccccc3I)cc2N)CC1 ZINC000226263352 570037406 /nfs/dbraw/zinc/03/74/06/570037406.db2.gz LXQPNYLRFAOMFC-UHFFFAOYSA-N 1 0 450.324 3.268 10 0 JGAERO CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCC[NH+]3CCC(C)CC3)c21 ZINC000004758306 194395142 /nfs/dbraw/zinc/39/51/42/194395142.db2.gz IODMGZFCXFBYQM-UHFFFAOYSA-N 1 0 472.449 3.149 10 0 JGAERO C[C@H]1C[C@H](C)C[NH+](CCCNS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)C1 ZINC000004759067 194395312 /nfs/dbraw/zinc/39/53/12/194395312.db2.gz PLICBESCSQLKKT-HOTGVXAUSA-N 1 0 498.487 3.395 10 0 JGAERO COc1ccc(-n2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)c2C2CC[NH2+]CC2)cc1 ZINC000020941046 195255611 /nfs/dbraw/zinc/25/56/11/195255611.db2.gz BYDKVTGDHLEJHO-UHFFFAOYSA-N 1 0 459.594 3.306 10 0 JGAERO COc1ccc(CN2C(=O)N(C)C3(CC[NH+](Cc4nc5ccccc5nc4C)CC3)C2=O)cc1 ZINC000014743297 524019704 /nfs/dbraw/zinc/01/97/04/524019704.db2.gz MIJMJIYJAMKXBC-UHFFFAOYSA-N 1 0 459.550 3.376 10 0 JGAERO O=C(NCc1cccnc1)[C@@H]1C[C@H]([NH2+]Cc2ccc(F)c(F)c2)CN1C1Cc2ccccc2C1 ZINC000032511820 556443882 /nfs/dbraw/zinc/44/38/82/556443882.db2.gz IDGVEOZTXRUALB-NVQXNPDNSA-N 1 0 462.544 3.376 10 0 JGAERO CN1CCC([NH2+][C@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@]23CCC(=O)NCc2cccnc2)CC1 ZINC000035442603 560079717 /nfs/dbraw/zinc/07/97/17/560079717.db2.gz OKCMIWFKSFLJRA-ZCUSHOGSSA-N 1 0 456.675 3.498 10 0 biogenic JGAERO CC[NH+]1CCN(c2ncc(C(=O)N3CCN(c4ccccc4OC)CC3)c3ccccc32)CC1 ZINC000004035413 562931996 /nfs/dbraw/zinc/93/19/96/562931996.db2.gz JOCCVMNVLXANCT-UHFFFAOYSA-N 1 0 459.594 3.348 10 0 JGAERO CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(NC(=O)COc2ccc(F)cc2Cl)cc1 ZINC000015934866 563011925 /nfs/dbraw/zinc/01/19/25/563011925.db2.gz LMQHWPIBKGQBEF-UHFFFAOYSA-N 1 0 469.966 3.211 10 0 JGAERO C[N@H+](Cc1ccc(I)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000028570958 563070853 /nfs/dbraw/zinc/07/08/53/563070853.db2.gz VDBLUAHBFVLQSJ-IBGZPJMESA-N 1 0 484.288 3.181 10 0 JGAERO CC[NH+]1CCN(c2ccc(N)cc2NC(=O)c2ccc(I)cc2)CC1 ZINC000226258983 570037345 /nfs/dbraw/zinc/03/73/45/570037345.db2.gz BGYRJABLPLYGBW-UHFFFAOYSA-N 1 0 450.324 3.268 10 0 JGAERO CC1CC[NH+](CCCNS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)CC1 ZINC000002496517 194162219 /nfs/dbraw/zinc/16/22/19/194162219.db2.gz ANBOIYVHIGBSGI-UHFFFAOYSA-N 1 0 484.460 3.149 10 0 JGAERO COc1cc(Br)cc(C[NH2+]CCSc2nnnn2-c2ccccc2)c1OC ZINC000020933892 195252252 /nfs/dbraw/zinc/25/22/52/195252252.db2.gz WYVUBHBBDMVHEH-UHFFFAOYSA-N 1 0 450.362 3.324 10 0 JGAERO CC[NH+]1CCN(c2ccc(N3CCC[C@@H](C(=O)N4CCC(Cc5ccccc5)CC4)C3)nn2)CC1 ZINC000033261560 521698263 /nfs/dbraw/zinc/69/82/63/521698263.db2.gz GFNOYRRDCMDBAJ-RUZDIDTESA-N 1 0 476.669 3.316 10 0 JGAERO COc1cc2c(cc1OC)[C@@H](C(=O)NCCC[NH+]1CCC(C)CC1)[C@@H](c1cccnc1)N(C)C2=O ZINC000004733983 523035111 /nfs/dbraw/zinc/03/51/11/523035111.db2.gz QYFDRILPSGEKMZ-JWQCQUIFSA-N 1 0 480.609 3.248 10 0 JGAERO O=C([C@H]1CC=CCC1)N1CCC([C@@]2(Cc3ccccc3)NC(=O)N(CC[NH+]3CCCC3)C2=O)CC1 ZINC000012244249 526530634 /nfs/dbraw/zinc/53/06/34/526530634.db2.gz UHDJNQXMYXDQIJ-NEKDWFFYSA-N 1 0 478.637 3.210 10 0 JGAERO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cccc(-c2ccc(N3CCOCC3)nn2)c1 ZINC000033272186 527530177 /nfs/dbraw/zinc/53/01/77/527530177.db2.gz HXNLZSONJDQAJK-UHFFFAOYSA-N 1 0 457.578 3.375 10 0 JGAERO CCC[NH+]1CCN(C(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@H]2c2ccccc2F)CC1 ZINC000020114273 555652056 /nfs/dbraw/zinc/65/20/56/555652056.db2.gz PSSJATKPJSPTLT-ZEQRLZLVSA-N 1 0 469.557 3.308 10 0 JGAERO C[N@@H+]1[C@@H]2CCN(Cc3ccc(C(F)(F)F)cc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1ccccc1 ZINC000035442426 560080078 /nfs/dbraw/zinc/08/00/78/560080078.db2.gz KGPPPKAAVFHOIJ-ZDXQCDESSA-N 1 0 488.554 3.175 10 0 biogenic JGAERO CC[N@@H+]1CCC[C@H]1CNC(=O)c1c(OC)c(Br)cc(Br)c1OC ZINC000002021777 562924567 /nfs/dbraw/zinc/92/45/67/562924567.db2.gz JCBGKPTVKBFSNZ-JTQLQIEISA-N 1 0 450.171 3.443 10 0 JGAERO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1c(OC)c(Br)cc(Br)c1OC ZINC000002021779 562924546 /nfs/dbraw/zinc/92/45/46/562924546.db2.gz JCBGKPTVKBFSNZ-SNVBAGLBSA-N 1 0 450.171 3.443 10 0 JGAERO C[N@@H+]1CC[C@@]23c4c5c(OC(=O)c6cccnc6)ccc4C[C@@H]1[C@@H]2C=C[C@H](OC(=O)c1cccnc1)[C@@H]3O5 ZINC000004217095 562932822 /nfs/dbraw/zinc/93/28/22/562932822.db2.gz HNDXBGYRMHRUFN-CIVUWBIHSA-N 1 0 495.535 3.366 10 0 in-man JGAERO COc1cc(CN2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCC[N@H+](C)CC2)cc(OC)c1 ZINC000064031654 569616125 /nfs/dbraw/zinc/61/61/25/569616125.db2.gz WEGSVNVBFRPFRL-RPWUZVMVSA-N 1 0 499.681 3.010 10 0 JGAERO CC(C)(C)OC(=O)[C@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])C1CCCCC1)C(C)(C)C ZINC000088265334 569718035 /nfs/dbraw/zinc/71/80/35/569718035.db2.gz LLEPKFITUHEOIF-YMQHIKHWSA-N 1 0 463.663 3.394 10 0 JGAERO CC(C)C[NH+](CCCNC(=O)[C@@H]1[C@H]2C(=O)N(Cc3cccs3)C[C@@]23C=C[C@@H]1O3)CC(C)C ZINC000097964573 569747939 /nfs/dbraw/zinc/74/79/39/569747939.db2.gz YLTKJTIXLINXSI-UEOMBKFZSA-N 1 0 459.656 3.150 10 0 JGAERO C[NH+](C)CCNC(=O)C[C@@H]1c2nc(-c3ccsc3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]12C ZINC000004222544 194385113 /nfs/dbraw/zinc/38/51/13/194385113.db2.gz JLBLIGKVPMDVRU-LUDSIQSGSA-N 1 0 477.696 3.355 10 0 biogenic JGAERO C[C@@H]1C[C@@H](C)C[NH+](CCCNS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)C1 ZINC000004759069 194395315 /nfs/dbraw/zinc/39/53/15/194395315.db2.gz PLICBESCSQLKKT-HZPDHXFCSA-N 1 0 498.487 3.395 10 0 JGAERO C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCC(C(=O)NCC[NH+]4CCCCC4)CC3)c2C1=O ZINC000012726892 195097610 /nfs/dbraw/zinc/09/76/10/195097610.db2.gz QNHHZCFQEUJTPU-SFHVURJKSA-N 1 0 495.649 3.319 10 0 JGAERO CCCOc1c(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc(Br)cc1OC ZINC000020934251 195252092 /nfs/dbraw/zinc/25/20/92/195252092.db2.gz UTHKZAHRRVJMFV-UHFFFAOYSA-N 1 0 457.390 3.226 10 0 JGAERO COc1cc2c(cc1OC)[C@H](C(=O)NCCC[NH+]1CCC(C)CC1)[C@H](c1cccnc1)N(C)C2=O ZINC000004733995 523042541 /nfs/dbraw/zinc/04/25/41/523042541.db2.gz QYFDRILPSGEKMZ-DQEYMECFSA-N 1 0 480.609 3.248 10 0 JGAERO COc1cc2c(cc1OC)[C@H](C(=O)NCCC[NH+]1CCC(C)CC1)[C@@H](c1cccnc1)N(C)C2=O ZINC000004733985 523044590 /nfs/dbraw/zinc/04/45/90/523044590.db2.gz QYFDRILPSGEKMZ-LOSJGSFVSA-N 1 0 480.609 3.248 10 0 JGAERO COc1ccc(C[N@@H+]2C[C@H](Sc3nccn3C)C[C@H]2C(=O)N2CCOCC2)c2ccccc12 ZINC000012244097 524042530 /nfs/dbraw/zinc/04/25/30/524042530.db2.gz QQBULKYHJHSPMF-KNQAVFIVSA-N 1 0 466.607 3.176 10 0 JGAERO Cc1cc(C)n(-c2ccc(-c3ccc(C)c(S(=O)(=O)NCC[NH+]4CCC(C)CC4)c3)nn2)n1 ZINC000033264631 524476798 /nfs/dbraw/zinc/47/67/98/524476798.db2.gz NBRQXAQKLMYGGS-UHFFFAOYSA-N 1 0 468.627 3.265 10 0 JGAERO Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H]([NH2+]CCCN2CCCC2=O)C4)cc1 ZINC000012218077 524775542 /nfs/dbraw/zinc/77/55/42/524775542.db2.gz KFNPNTGVKYPYQP-IBGZPJMESA-N 1 0 450.608 3.274 10 0 JGAERO COc1ccc2c(c1)c(NC(C)=O)c1n2C[C@@](C)(C(=O)NC2CCC(C)CC2)N(CC[NH+](C)C)C1=O ZINC000021866027 525602593 /nfs/dbraw/zinc/60/25/93/525602593.db2.gz JTOLGDGQDNPZCI-OFBGADOGSA-N 1 0 497.640 3.079 10 0 JGAERO CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCC[NH+]3CCCCCC3)c21 ZINC000002459239 554222613 /nfs/dbraw/zinc/22/26/13/554222613.db2.gz LSOYMVSGQYIVOH-UHFFFAOYSA-N 1 0 472.449 3.293 10 0 JGAERO O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCC[NH+]3CCCCCC3)c21 ZINC000002496518 554228304 /nfs/dbraw/zinc/22/83/04/554228304.db2.gz JSKOQFGAXQMKBX-UHFFFAOYSA-N 1 0 484.460 3.293 10 0 JGAERO O=C(CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)NCCC[NH+]1CCCCC1 ZINC000009831364 555533372 /nfs/dbraw/zinc/53/33/72/555533372.db2.gz SNOZNPFUHAMWQU-UHFFFAOYSA-N 1 0 486.620 3.212 10 0 JGAERO COc1ccccc1-c1ccnc(-n2ncc(C(=O)N3CC[C@@H]([NH+](C)C)C3)c2-c2ccco2)n1 ZINC000012129595 555910983 /nfs/dbraw/zinc/91/09/83/555910983.db2.gz DARJEIURXNSYPR-QGZVFWFLSA-N 1 0 458.522 3.374 10 0 JGAERO O=C(CSc1nc2c3ccccc3sc2c(=O)n1CCC[NH+]1CCCC1)NC[C@@H]1CCCO1 ZINC000008680404 562950898 /nfs/dbraw/zinc/95/08/98/562950898.db2.gz OBVIDLRZZTWJDA-KRWDZBQOSA-N 1 0 486.663 3.484 10 0 JGAERO COCc1c(C(=O)NC[C@@H]2CCC[N@H+](C)C2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 ZINC000011996057 562958360 /nfs/dbraw/zinc/95/83/60/562958360.db2.gz ARRACYZPQAITPP-SFHVURJKSA-N 1 0 460.582 3.036 10 0 JGAERO C[N@H+](Cc1ccc(I)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000028570957 563070883 /nfs/dbraw/zinc/07/08/83/563070883.db2.gz VDBLUAHBFVLQSJ-LJQANCHMSA-N 1 0 484.288 3.181 10 0 JGAERO C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)N(C)C2CC[NH+](C)CC2)cc1 ZINC000032981983 563110063 /nfs/dbraw/zinc/11/00/63/563110063.db2.gz IYTOBMAJDOTPQZ-MRXNPFEDSA-N 1 0 466.003 3.461 10 0 JGAERO CC[N@@H+]1CCC[C@H]1CNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(OC)cc1 ZINC000033732098 569632484 /nfs/dbraw/zinc/63/24/84/569632484.db2.gz NVDKVECWDHCJKK-PISWEHOVSA-N 1 0 481.593 3.223 10 0 JGAERO CCN(Cc1ccccc1)C(=O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025103 569650295 /nfs/dbraw/zinc/65/02/95/569650295.db2.gz VXODOFHTPMOIDT-UHFFFAOYSA-N 1 0 497.596 3.093 10 0 JGAERO CC[NH+]1CCN(c2ccc(NC(=O)c3cccc(I)c3)cc2N)CC1 ZINC000226263365 570037426 /nfs/dbraw/zinc/03/74/26/570037426.db2.gz QLZGBGROGSIPPL-UHFFFAOYSA-N 1 0 450.324 3.268 10 0 JGAERO CC(=O)N1CCN(C(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(-c3ccc(C(C)(C)C)cc3)on2)CC1 ZINC000015673697 291492748 /nfs/dbraw/zinc/49/27/48/291492748.db2.gz CLZNFHJMTIHBLP-VXKWHMMOSA-N 1 0 466.626 3.488 10 0 biogenic JGAERO COc1cc2c(cc1OC)[C@@H](C(=O)NCCC[NH+]1CCC(C)CC1)[C@H](c1cccnc1)N(C)C2=O ZINC000004733990 523035023 /nfs/dbraw/zinc/03/50/23/523035023.db2.gz QYFDRILPSGEKMZ-RPBOFIJWSA-N 1 0 480.609 3.248 10 0 JGAERO COC(=O)CC[C@H]1C[N@H+](Cc2cccc(O)c2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000014976168 523120995 /nfs/dbraw/zinc/12/09/95/523120995.db2.gz IKTVDCGVIWFKKR-XUZZJYLKSA-N 1 0 455.574 3.497 10 0 JGAERO O=C([C@@H]1CC=CCC1)N1CCC([C@@]2(Cc3ccccc3)NC(=O)N(CC[NH+]3CCCC3)C2=O)CC1 ZINC000012244251 526461347 /nfs/dbraw/zinc/46/13/47/526461347.db2.gz UHDJNQXMYXDQIJ-QDPGVEIFSA-N 1 0 478.637 3.210 10 0 JGAERO O=C([C@@H]1CC=CCC1)N1CCC([C@]2(Cc3ccccc3)NC(=O)N(CC[NH+]3CCCC3)C2=O)CC1 ZINC000012244250 526462359 /nfs/dbraw/zinc/46/23/59/526462359.db2.gz UHDJNQXMYXDQIJ-LXFBAYGMSA-N 1 0 478.637 3.210 10 0 JGAERO O=C(NC[C@H]1COCCO1)c1cc2cc(C3(O)CC[NH+](CC4CCCCC4)CC3)ccc2o1 ZINC000012279492 526624625 /nfs/dbraw/zinc/62/46/25/526624625.db2.gz CAEQPOJGQJTZPT-QFIPXVFZSA-N 1 0 456.583 3.442 10 0 JGAERO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CN2CCN(c3ccccc3)CC2)on1)NCc1ccco1 ZINC000012482954 527125118 /nfs/dbraw/zinc/12/51/18/527125118.db2.gz FIZKNBLKWYJGLL-VXKWHMMOSA-N 1 0 477.609 3.065 10 0 JGAERO CCOc1c(Br)cc(C[NH2+]CCSc2nnnn2C)cc1Br ZINC000010475051 555718814 /nfs/dbraw/zinc/71/88/14/555718814.db2.gz VDBOXFYBCLGXHR-UHFFFAOYSA-N 1 0 451.188 3.016 10 0 JGAERO O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)NCCC[NH+]1CCCCC1 ZINC000009831261 562956932 /nfs/dbraw/zinc/95/69/32/562956932.db2.gz XUUSUYYVWLWYLT-UHFFFAOYSA-N 1 0 472.593 3.017 10 0 JGAERO CCc1nn(CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c(=O)c2cc3cc(F)ccc3n21 ZINC000009971914 562957050 /nfs/dbraw/zinc/95/70/50/562957050.db2.gz ZLNOUGPRWUYPDH-UHFFFAOYSA-N 1 0 461.541 3.132 10 0 JGAERO Cc1c[nH]c(C(=O)N2CCOc3ccc(C[N@@H+]4CCC[C@H](C(=O)c5cccnc5)C4)cc3C2)n1 ZINC000011784555 562957555 /nfs/dbraw/zinc/95/75/55/562957555.db2.gz CBGSNBNUEJZFAV-NRFANRHFSA-N 1 0 459.550 3.243 10 0 JGAERO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc43)[C@H]21)C(C)(C)C ZINC000040896204 563153962 /nfs/dbraw/zinc/15/39/62/563153962.db2.gz FTXKVJPIFDKIID-YBAXTEPTSA-N 1 0 478.637 3.088 10 0 in-vitro JGAERO COc1ccc(C(=O)Nc2nccnc2C(=O)NC2CC[NH+](Cc3ccc(F)cc3)CC2)cc1 ZINC000034716966 569651925 /nfs/dbraw/zinc/65/19/25/569651925.db2.gz MOFLBZYLZJXQAN-UHFFFAOYSA-N 1 0 463.513 3.271 10 0 JGAERO CC[NH+](CC)CCN1C(=O)[C@@H](Cc2ccccc2)NC12CCN(C(=O)c1ccccc1F)CC2 ZINC000036026534 569750786 /nfs/dbraw/zinc/75/07/86/569750786.db2.gz FMINKRINNKQHDN-XMMPIXPASA-N 1 0 466.601 3.143 10 0 JGAERO COc1cccc(C(=O)N2CCN([C@H](C(=O)NCCC[N@@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)c1 ZINC000105000047 569849030 /nfs/dbraw/zinc/84/90/30/569849030.db2.gz OHHZGHRJIBVFMU-NVQXNPDNSA-N 1 0 484.685 3.393 10 0 JGAERO O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cn[nH+]c(N3CCOCC3)c2)CC1 ZINC000224332205 569940969 /nfs/dbraw/zinc/94/09/69/569940969.db2.gz MKNJMXARQMFBAR-UHFFFAOYSA-N 1 0 470.883 3.340 10 0 JGAERO CC[NH+]1CCN(c2ccc(N)cc2NC(=O)c2ccccc2I)CC1 ZINC000226258773 570037392 /nfs/dbraw/zinc/03/73/92/570037392.db2.gz ZVMGWXCAQSQSFG-UHFFFAOYSA-N 1 0 450.324 3.268 10 0 JGAERO Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(N)=[NH2+])c2)n1 ZINC000002006270 194156242 /nfs/dbraw/zinc/15/62/42/194156242.db2.gz APFKCRTWNKCURW-UHFFFAOYSA-N 1 0 474.546 3.031 10 0 in-vivo JGAERO NC(=[NH2+])c1cccc(-c2nocc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 ZINC000002003646 194156296 /nfs/dbraw/zinc/15/62/96/194156296.db2.gz LPYBKEFBMJIVEB-UHFFFAOYSA-N 1 0 461.503 3.192 10 0 in-vitro JGAERO C[C@H]1CCC[N@H+](CCCNS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)C1 ZINC000002496523 194162025 /nfs/dbraw/zinc/16/20/25/194162025.db2.gz AGRWDZQJJIZCCU-HNNXBMFYSA-N 1 0 484.460 3.149 10 0 JGAERO Cc1ccc(C(=O)NCC[C@H]2CCC[N@H+]2C)c(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1 ZINC000096281645 130028184 /nfs/dbraw/zinc/02/81/84/130028184.db2.gz VYSNOCDDZLCEPE-OAQYLSRUSA-N 1 0 478.593 3.353 10 0 JGAERO COc1ccc2c(c1)c(NC(C)=O)c1n2C[C@](C)(C(=O)NC2CCC(C)CC2)N(CC[NH+](C)C)C1=O ZINC000021866030 525602661 /nfs/dbraw/zinc/60/26/61/525602661.db2.gz JTOLGDGQDNPZCI-YFZWNRBJSA-N 1 0 497.640 3.079 10 0 JGAERO Cc1nn([C@H](C)C(=O)NCCC[NH+]2CCCCC2)c(=O)c2c1nn(-c1ccccc1)c2-n1cccc1 ZINC000033267374 526305705 /nfs/dbraw/zinc/30/57/05/526305705.db2.gz UCRCNPNHVCNJAQ-OAQYLSRUSA-N 1 0 487.608 3.235 10 0 JGAERO NC(=O)CN1C(=O)N(CCc2ccccc2)C2(CC[NH+](Cc3ccccc3-c3ccco3)CC2)C1=O ZINC000014749099 526882285 /nfs/dbraw/zinc/88/22/85/526882285.db2.gz DWGZACMBIOKDAQ-UHFFFAOYSA-N 1 0 486.572 3.273 10 0 JGAERO O=C1N[C@@](Cc2ccccc2)(C2CC[NH+]([C@@H]3CCSC3)CC2)C(=O)N1CCc1ccccn1 ZINC000012338141 527083947 /nfs/dbraw/zinc/08/39/47/527083947.db2.gz WUXBBBIRJGNMPO-BVAGGSTKSA-N 1 0 464.635 3.375 10 0 JGAERO OCC[NH2+]CCNCc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000020477680 527554273 /nfs/dbraw/zinc/55/42/73/527554273.db2.gz SNWCRCDHZSZIOH-UHFFFAOYSA-N 1 0 458.194 3.462 10 0 JGAERO C[C@@H]1CCCC[N@@H+]1CCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1 ZINC000009831330 555533152 /nfs/dbraw/zinc/53/31/52/555533152.db2.gz ZXGYQCVRHSIEJB-LJQANCHMSA-N 1 0 490.583 3.155 10 0 JGAERO COc1ccccc1CC[NH2+]Cc1ccc(OC[C@H](O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 ZINC000013719221 555595355 /nfs/dbraw/zinc/59/53/55/555595355.db2.gz KUXRHGPTIOWMPV-VWLOTQADSA-N 1 0 461.562 3.330 10 0 JGAERO CCCC[NH+]1CCC(COC(=O)c2cc(I)c(N)c3c2OCCO3)CC1 ZINC000001536105 562920548 /nfs/dbraw/zinc/92/05/48/562920548.db2.gz FCKKCDRMGKXQDK-UHFFFAOYSA-N 1 0 474.339 3.314 10 0 in-vivo JGAERO CC1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000003834119 562929578 /nfs/dbraw/zinc/92/95/78/562929578.db2.gz NXVHWZWNOYBQDB-DEOSSOPVSA-N 1 0 478.618 3.272 10 0 JGAERO COc1cccc(C[NH+]2CCC(NC(=O)c3nccnc3NC(=O)c3ccc(C)cc3)CC2)c1OC ZINC000034716997 569651958 /nfs/dbraw/zinc/65/19/58/569651958.db2.gz NIQKFFNDAATXJI-UHFFFAOYSA-N 1 0 489.576 3.449 10 0 JGAERO CC(C)(C)OC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])C1CCCCC1)C(C)(C)C ZINC000118652142 569862800 /nfs/dbraw/zinc/86/28/00/569862800.db2.gz LLEPKFITUHEOIF-NXNFSMPISA-N 1 0 463.663 3.394 10 0 JGAERO CCOC(=O)N1CCC(NC(=O)c2cnn(-c3ccc(C)c(C)c3)c2C2CC[NH2+]CC2)CC1 ZINC000009227202 194614210 /nfs/dbraw/zinc/61/42/10/194614210.db2.gz DHPHEQAVNMFKON-UHFFFAOYSA-N 1 0 453.587 3.307 10 0 JGAERO COc1cc(OC)cc(C(=O)N2CCC([NH+]3CCC(C(=O)NC4CCCCC4)CC3)CC2)c1 ZINC000034912009 522843843 /nfs/dbraw/zinc/84/38/43/522843843.db2.gz GIQIOPLOTLVXCN-UHFFFAOYSA-N 1 0 457.615 3.469 10 0 JGAERO COc1ccccc1CCNC(=O)Cc1ccc(N2CCC([NH2+]CCc3cnccn3)CC2)cc1 ZINC000012454078 524414232 /nfs/dbraw/zinc/41/42/32/524414232.db2.gz TXYSYSVIBAYVAQ-UHFFFAOYSA-N 1 0 473.621 3.188 10 0 JGAERO COc1cccc(C[C@@H](C2CCN(C(=O)[C@H]3CCCC[N@@H+]3C)CC2)N(C)C(=O)c2cccnc2)c1 ZINC000012327635 526071694 /nfs/dbraw/zinc/07/16/94/526071694.db2.gz AVLUVIZPMKKKNQ-FTJBHMTQSA-N 1 0 478.637 3.496 10 0 JGAERO CC[NH+](CC)CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1 ZINC000009831322 555533169 /nfs/dbraw/zinc/53/31/69/555533169.db2.gz CZBQAOJVNZWKLS-UHFFFAOYSA-N 1 0 478.572 3.012 10 0 JGAERO 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