smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCC(CC)(C(=O)Nc1ccc2[nH+]c(C)cc(N)c2c1)C(=O)Nc1ccc2[nH+]c(C)cc(N)c2c1 ZINC000001646556 553981400 /nfs/dbraw/zinc/98/14/00/553981400.db2.gz OAVFYNLYOFEESX-UHFFFAOYSA-N 2 0 482.588 5.114 40 30 JKEBRP C=CCC(CC=C)(C(=O)Nc1ccc2[nH+]c(C)cc(N)c2c1)C(=O)Nc1ccc2[nH+]c(C)cc(N)c2c1 ZINC000001871225 553999892 /nfs/dbraw/zinc/99/98/92/553999892.db2.gz BGDMQEOSBMIEGQ-UHFFFAOYSA-N 2 0 494.599 5.280 40 30 JKEBRP C/C(=[NH+]\c1ccc(S(=O)(=O)c2ccc(/[NH+]=C(\C)N3CCCCC3)cc2)cc1)N1CCCCC1 ZINC000017968348 556273626 /nfs/dbraw/zinc/27/36/26/556273626.db2.gz LFCXHSXPKZYWBT-GPAWKIAZSA-N 2 0 466.651 5.591 40 30 JKEBRP C[N+](C)(CCCCCCCCCC[N+](C)(C)CC(=O)c1ccccc1)CC(=O)c1ccccc1 ZINC000005106242 525358008 /nfs/dbraw/zinc/35/80/08/525358008.db2.gz OGRRGYRBWQDATE-UHFFFAOYSA-N 2 0 466.710 6.026 40 30 JKEBRP O=C(C[n+]1ccccc1Cl)c1ccc(Oc2ccc(C(=O)C[n+]3ccccc3Cl)cc2)cc1 ZINC000001595213 527196435 /nfs/dbraw/zinc/19/64/35/527196435.db2.gz UMUYZAKGOGTGPA-UHFFFAOYSA-N 2 0 479.363 5.127 40 30 JKEBRP C=CCc1cc(Nc2c3ccc(Cl)cc3[nH+]c3ccc(OC)cc32)cc(C[NH+](CC)CC)c1O ZINC000004522475 194391620 /nfs/dbraw/zinc/39/16/20/194391620.db2.gz AUTVGSUEDPIEHO-UHFFFAOYSA-N 2 0 476.020 7.070 40 30 JKEBRP CC(C)(C[NH+]1CCCCC1)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)C[NH+]2CCCCC2)cc1 ZINC000005809198 519234133 /nfs/dbraw/zinc/23/41/33/519234133.db2.gz AUJIAMGTUOHRAZ-YTEMWHBBSA-N 2 0 464.694 5.875 40 30 JKEBRP O/N=C1\CCCCCC[C@H]1[NH+]1CCC(CCCC2CC[NH+]([C@@H]3CCCCCC/C3=N\O)CC2)CC1 ZINC000016137904 527590181 /nfs/dbraw/zinc/59/01/81/527590181.db2.gz ZVIRSQBVIUCSIQ-OVPJAVGZSA-N 2 0 488.761 6.687 40 30 JKEBRP C=CCC(CCC)(C(=O)Nc1ccc2[nH+]c(C)cc(N)c2c1)C(=O)Nc1ccc2[nH+]c(C)cc(N)c2c1 ZINC000001646553 553981530 /nfs/dbraw/zinc/98/15/30/553981530.db2.gz SDZZQGWDINXVHK-UHFFFAOYSA-N 2 0 496.615 5.504 40 30 JKEBRP CC(C)(C[NH+]1CCCCC1)C(=O)/C=C\c1ccc(/C=C\C(=O)C(C)(C)C[NH+]2CCCCC2)cc1 ZINC000031817234 556407386 /nfs/dbraw/zinc/40/73/86/556407386.db2.gz AUJIAMGTUOHRAZ-IQRFGFHNSA-N 2 0 464.694 5.875 40 30 JKEBRP C=C(F)Cc1cc(-c2cc(CC(=C)F)c(O)c(C[NH+](CC)CC)c2)cc(C[NH+](CC)CC)c1O ZINC000098174851 569750730 /nfs/dbraw/zinc/75/07/30/569750730.db2.gz KCUMUBYBMGHRMY-UHFFFAOYSA-N 2 0 472.620 6.500 40 30 JKEBRP C[N+]1(CC(=O)c2ccc(CCc3ccc(C(=O)C[N+]4(C)CCCCC4)cc3)cc2)CCCCC1 ZINC000005065279 525358151 /nfs/dbraw/zinc/35/81/51/525358151.db2.gz GXWVMQYHTUBANA-UHFFFAOYSA-N 2 0 462.678 5.098 40 30 JKEBRP O=C(C[n+]1cccc2ccccc21)c1ccc(-c2ccc(C(=O)C[n+]3cccc4ccccc43)cc2)cc1 ZINC000001559949 553977957 /nfs/dbraw/zinc/97/79/57/553977957.db2.gz QOCJZRLEHIMNMS-UHFFFAOYSA-N 2 0 494.594 6.001 40 30 JKEBRP C/C(=[NH+]/c1ccc(S(=O)(=O)c2ccc(/[NH+]=C(/C)N3CCCCC3)cc2)cc1)N1CCCCC1 ZINC000017174749 556232090 /nfs/dbraw/zinc/23/20/90/556232090.db2.gz LFCXHSXPKZYWBT-ZDSKVHJSSA-N 2 0 466.651 5.591 40 30 JKEBRP C(=[NH+]/CCCCCC/[NH+]=C\c1cccc2cc3ccccc3cc12)\c1cccc2cc3ccccc3cc12 ZINC000104063787 569840301 /nfs/dbraw/zinc/84/03/01/569840301.db2.gz NTJMJJAANJGLPV-XLBWEEIWSA-N 2 0 492.666 9.398 40 30 JKEBRP CC(C)(C[NH+]1CCCCC1)C(=O)/C=C/c1ccc(/C=C\C(=O)C(C)(C)C[NH+]2CCCCC2)cc1 ZINC000104274280 569844564 /nfs/dbraw/zinc/84/45/64/569844564.db2.gz AUJIAMGTUOHRAZ-JRDMOELTSA-N 2 0 464.694 5.875 40 30 JKEBRP C(=[NH+]/CCCCCC/[NH+]=C/c1cccc2cc3ccccc3cc12)\c1cccc2cc3ccccc3cc12 ZINC000017820407 556267301 /nfs/dbraw/zinc/26/73/01/556267301.db2.gz NTJMJJAANJGLPV-USKKBRKXSA-N 2 0 492.666 9.398 40 30 JKEBRP CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO[P@](C)(=O)OCC[N+](C)(C)C ZINC000100503951 569762949 /nfs/dbraw/zinc/76/29/49/569762949.db2.gz SPIPRHMXBYMSQM-JHTVHTSTSA-N 2 0 463.664 5.494 40 30 JKEBRP CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO[P@@](C)(=O)OCC[N+](C)(C)C ZINC000100503954 569763071 /nfs/dbraw/zinc/76/30/71/569763071.db2.gz SPIPRHMXBYMSQM-QYIHCVJCSA-N 2 0 463.664 5.494 40 30 JKEBRP CCCCCCCCCCC[N+]1(Cc2ccccc2)C[C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2C1 ZINC000073391212 569704550 /nfs/dbraw/zinc/70/45/50/569704550.db2.gz OUXZRWYGZMPCJI-MCYVLLSASA-N 2 0 461.758 7.686 40 30 JKEBRP CCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCC)cc2)cc1 ZINC000084652149 569709426 /nfs/dbraw/zinc/70/94/26/569709426.db2.gz UXXYNUIRBYZVNQ-UHFFFAOYSA-N 2 0 494.852 9.770 40 30 JKEBRP CCCCCCCCCCC[N+]1(Cc2ccccc2)C[C@H]2C[N@@H+](Cc3ccccc3)CC[C@@H]2C1 ZINC000073391214 569704516 /nfs/dbraw/zinc/70/45/16/569704516.db2.gz OUXZRWYGZMPCJI-OLPGJYTKSA-N 2 0 461.758 7.686 40 30 JKEBRP O/N=C1\CCCCCC[C@@H]1[NH+]1CCC(CCCC2CC[NH+]([C@H]3CCCCCC/C3=N\O)CC2)CC1 ZINC000016137906 527588804 /nfs/dbraw/zinc/58/88/04/527588804.db2.gz ZVIRSQBVIUCSIQ-DSMSOETDSA-N 2 0 488.761 6.687 40 30 JKEBRP O/N=C1\CCCCCC[C@H]1[NH+]1CCC(CCCC2CC[NH+]([C@H]3CCCCCC/C3=N\O)CC2)CC1 ZINC000016137908 527589901 /nfs/dbraw/zinc/58/99/01/527589901.db2.gz ZVIRSQBVIUCSIQ-JHSHQLCESA-N 2 0 488.761 6.687 40 30 JKEBRP CC1CC[N+](C)(CC(=O)c2ccc(-c3ccc(C(=O)C[N+]4(C)CCC(C)CC4)cc3)cc2)CC1 ZINC000005046339 554485758 /nfs/dbraw/zinc/48/57/58/554485758.db2.gz IKLBTWODMVWLJX-UHFFFAOYSA-N 2 0 462.678 5.472 40 30 JKEBRP