smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCCNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CC[NH+]2CCOCC2)c1=N ZINC000002508762 554231435 /nfs/dbraw/zinc/23/14/35/554231435.db2.gz HYMIGDLPYMWLEK-UHFFFAOYSA-N 1 2 454.531 0.536 50 5 JCBALO COCCCn1c(=N)c(C(=O)NCC[NH+]2CCOCC2)cc2c1nc1c(C)cccn1c2=O ZINC000002508786 554231445 /nfs/dbraw/zinc/23/14/45/554231445.db2.gz FXTVUEXHLQBUCI-UHFFFAOYSA-N 1 2 454.531 0.536 50 5 JCBALO Cc1cccn2c1nc1c(cc(C(=O)N3CCOCC3)c(=N)n1CC[NH+]1CCOCC1)c2=O ZINC000002696020 554292610 /nfs/dbraw/zinc/29/26/10/554292610.db2.gz QZHFOGFIUGWWPO-UHFFFAOYSA-N 1 2 452.515 0.242 50 5 JCBALO CCOCCCn1c(=N)c(C(=O)NCC[NH+]2CCOCC2)cc2c1nc1c(C)cccn1c2=O ZINC000004034728 194371090 /nfs/dbraw/zinc/37/10/90/194371090.db2.gz FAGACOLOZVLICA-UHFFFAOYSA-N 1 2 468.558 0.926 50 5 JCBALO Cc1cccn2c1nc1c(cc(C(=O)NCC[NH+]3CCOCC3)c(=N)n1Cc1ccncc1)c2=O ZINC000008439974 554591094 /nfs/dbraw/zinc/59/10/94/554591094.db2.gz PIOABZWFWFENFR-UHFFFAOYSA-N 1 2 473.537 0.942 50 5 JCBALO Cc1cccn2c1nc1c(cc(C(=O)NCC[NH+]3CCOCC3)c(=N)n1Cc1cccnc1)c2=O ZINC000008659819 525467033 /nfs/dbraw/zinc/46/70/33/525467033.db2.gz SUJXYFPBVPQZKX-UHFFFAOYSA-N 1 2 473.537 0.942 50 5 JCBALO N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1CC[NH+]1CCOCC1 ZINC000008659823 526841496 /nfs/dbraw/zinc/84/14/96/526841496.db2.gz QLCBOGMKGIVKAT-UHFFFAOYSA-N 1 2 459.510 0.786 50 5 JCBALO N=c1c(C(=O)NC[C@@H]2CCCO2)cc2c(=O)n3ccccc3nc2n1CC[NH+]1CCOCC1 ZINC000008663647 526841527 /nfs/dbraw/zinc/84/15/27/526841527.db2.gz QKYVTGWKHHPHKN-INIZCTEOSA-N 1 2 452.515 0.370 50 5 JCBALO N=c1c(C(=O)NC[C@H]2CCCO2)cc2c(=O)n3ccccc3nc2n1CC[NH+]1CCOCC1 ZINC000008663648 526840958 /nfs/dbraw/zinc/84/09/58/526840958.db2.gz QKYVTGWKHHPHKN-MRXNPFEDSA-N 1 2 452.515 0.370 50 5 JCBALO Cc1cccn2c1nc1c(cc(C(=O)NC[C@@H]3CCCO3)c(=N)n1CC[NH+]1CCOCC1)c2=O ZINC000008680875 562951071 /nfs/dbraw/zinc/95/10/71/562951071.db2.gz ASTLCPKKUHKBTC-KRWDZBQOSA-N 1 2 466.542 0.678 50 5 JCBALO CCOCCCn1c(=N)c(C(=O)NCC[NH+]2CCOCC2)cc2c1nc1ccccn1c2=O ZINC000009134276 554931682 /nfs/dbraw/zinc/93/16/82/554931682.db2.gz ZGALZLGOUPFNDY-UHFFFAOYSA-N 1 2 454.531 0.617 50 5 JCBALO N=c1c(C(=O)NCC[NH+]2CCOCC2)cc2c(=O)n3ccccc3nc2n1C[C@H]1CCCO1 ZINC000009472430 555255348 /nfs/dbraw/zinc/25/53/48/555255348.db2.gz ULPHFNVFGLADDT-MRXNPFEDSA-N 1 2 452.515 0.370 50 5 JCBALO Cc1cccn2c1nc1c(cc(C(=O)NC[C@H]3CCCO3)c(=N)n1CC[NH+]1CCOCC1)c2=O ZINC000013153762 555360041 /nfs/dbraw/zinc/36/00/41/555360041.db2.gz ASTLCPKKUHKBTC-QGZVFWFLSA-N 1 2 466.542 0.678 50 5 JCBALO N=c1c(C(=O)NCC[NH+]2CCOCC2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1 ZINC000015228452 555888151 /nfs/dbraw/zinc/88/81/51/555888151.db2.gz AHDZUFCQSLLSDO-UHFFFAOYSA-N 1 2 459.510 0.634 50 5 JCBALO Cc1ccc2nc3c(cc(C(=O)NCC[NH+]4CCOCC4)c(=N)n3Cc3cccnc3)c(=O)n2c1 ZINC000015952801 556086802 /nfs/dbraw/zinc/08/68/02/556086802.db2.gz DPLMEXBQANOFRT-UHFFFAOYSA-N 1 2 473.537 0.942 50 5 JCBALO N=c1c(C(=O)NCC[NH+]2CCOCC2)cc2c(=O)n3ccccc3nc2n1C[C@@H]1CCCO1 ZINC000016732305 526841153 /nfs/dbraw/zinc/84/11/53/526841153.db2.gz ULPHFNVFGLADDT-INIZCTEOSA-N 1 2 452.515 0.370 50 5 JCBALO CC(=O)OCCn1c(=N)c(C(=O)NCC[NH+]2CCOCC2)cc2c1nc1c(C)cccn1c2=O ZINC000016741227 519756018 /nfs/dbraw/zinc/75/60/18/519756018.db2.gz SEJOSOVICJCHSB-UHFFFAOYSA-N 1 2 468.514 0.062 50 5 JCBALO COCCCn1c(=N)c(C(=O)NCC[NH+]2CCOCC2)cc2c1nc1ccc(C)cn1c2=O ZINC000016742243 523494837 /nfs/dbraw/zinc/49/48/37/523494837.db2.gz MNJKTVLGCNPEOX-UHFFFAOYSA-N 1 2 454.531 0.536 50 5 JCBALO Cc1ccc2nc3c(cc(C(=O)NC[C@@H]4CCCO4)c(=N)n3CC[NH+]3CCOCC3)c(=O)n2c1 ZINC000016742321 526256337 /nfs/dbraw/zinc/25/63/37/526256337.db2.gz QIOQUVCQLSXADL-KRWDZBQOSA-N 1 2 466.542 0.678 50 5 JCBALO Cc1ccc2nc3c(cc(C(=O)NC[C@H]4CCCO4)c(=N)n3CC[NH+]3CCOCC3)c(=O)n2c1 ZINC000016742322 526255751 /nfs/dbraw/zinc/25/57/51/526255751.db2.gz QIOQUVCQLSXADL-QGZVFWFLSA-N 1 2 466.542 0.678 50 5 JCBALO COCCCNC(=O)c1cc2c(nc3ccc(C)cn3c2=O)n(CC[NH+]2CCOCC2)c1=N ZINC000016742328 523365629 /nfs/dbraw/zinc/36/56/29/523365629.db2.gz DTYJLIONOGISAQ-UHFFFAOYSA-N 1 2 454.531 0.536 50 5 JCBALO CCOCCCn1c(=N)c(C(=O)NCC[NH+]2CCOCC2)cc2c1nc1ccc(C)cn1c2=O ZINC000016742640 519899658 /nfs/dbraw/zinc/89/96/58/519899658.db2.gz HNZNHRJJXHQTKJ-UHFFFAOYSA-N 1 2 468.558 0.926 50 5 JCBALO Cc1ccc2nc3c(cc(C(=O)NCC[NH+]4CCOCC4)c(=N)n3C[C@@H]3CCCO3)c(=O)n2c1 ZINC000016742641 526255721 /nfs/dbraw/zinc/25/57/21/526255721.db2.gz MSEQVXGVIQAYBF-KRWDZBQOSA-N 1 2 466.542 0.678 50 5 JCBALO Cc1ccc2nc3c(cc(C(=O)NCC[NH+]4CCOCC4)c(=N)n3C[C@H]3CCCO3)c(=O)n2c1 ZINC000016742642 526255895 /nfs/dbraw/zinc/25/58/95/526255895.db2.gz MSEQVXGVIQAYBF-QGZVFWFLSA-N 1 2 466.542 0.678 50 5 JCBALO O=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C(=O)N1 ZINC000016996516 556199465 /nfs/dbraw/zinc/19/94/65/556199465.db2.gz NQVBKBOZYNJYSB-LJQANCHMSA-N 1 2 479.449 0.923 50 5 JCBALO O=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C(=O)N1 ZINC000016996516 556199461 /nfs/dbraw/zinc/19/94/61/556199461.db2.gz NQVBKBOZYNJYSB-LJQANCHMSA-N 1 2 479.449 0.923 50 5 JCBALO COC(=O)c1ccc(N2C(=O)C[C@@H]([NH2+]CC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1 ZINC000018093513 556286589 /nfs/dbraw/zinc/28/65/89/556286589.db2.gz WTLKANULGBLPGX-HXUWFJFHSA-N 1 2 495.492 0.952 50 5 JCBALO CC(C)(C)C(=O)N(C[NH2+]Cc1cccc([N+](=O)[O-])c1)S(=O)(=O)C12CN3CN(CN(C3)C1)C2 ZINC000019321820 556341274 /nfs/dbraw/zinc/34/12/74/556341274.db2.gz XCAGDOYBTWVZES-UHFFFAOYSA-N 1 2 466.564 0.405 50 5 JCBALO O=c1c2c3nc4ccccc4nc3n(CC[NH+]3CCOCC3)c2ncn1CCN1CCOCC1 ZINC000020057347 555620325 /nfs/dbraw/zinc/62/03/25/555620325.db2.gz YTQRYJJOLNRKSS-UHFFFAOYSA-N 1 2 463.542 0.959 50 5 JCBALO O=[N+]([O-])c1cc(S(=O)(=O)NCCN2CCOCC2)ccc1N1CCN(c2cccc[nH+]2)CC1 ZINC000023425999 556053553 /nfs/dbraw/zinc/05/35/53/556053553.db2.gz GWTYNJBZVBEVSH-UHFFFAOYSA-N 1 2 476.559 0.927 50 5 JCBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3cccnc3)[C@H]2C1)N1CCOCC1 ZINC000035870424 569718329 /nfs/dbraw/zinc/71/83/29/569718329.db2.gz BRFTUGJXUXEXSH-FYYLOGMGSA-N 1 2 494.552 0.828 50 5 JCBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3cccnc3)[C@H]2C1)N1CCOCC1 ZINC000035870424 569718327 /nfs/dbraw/zinc/71/83/27/569718327.db2.gz BRFTUGJXUXEXSH-FYYLOGMGSA-N 1 2 494.552 0.828 50 5 JCBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3cccnc3)[C@H]2C1)N1CCOCC1 ZINC000035870425 569718291 /nfs/dbraw/zinc/71/82/91/569718291.db2.gz BRFTUGJXUXEXSH-JTHBVZDNSA-N 1 2 494.552 0.828 50 5 JCBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3cccnc3)[C@H]2C1)N1CCOCC1 ZINC000035870425 569718290 /nfs/dbraw/zinc/71/82/90/569718290.db2.gz BRFTUGJXUXEXSH-JTHBVZDNSA-N 1 2 494.552 0.828 50 5 JCBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)N3CCOCC3)[C@H]2C1)N1CCCC1 ZINC000035870836 569718498 /nfs/dbraw/zinc/71/84/98/569718498.db2.gz HBXGKLCOUCLBNI-PZJWPPBQSA-N 1 2 457.531 0.739 50 5 JCBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)N3CCOCC3)[C@H]2C1)N1CCCC1 ZINC000035870836 569718496 /nfs/dbraw/zinc/71/84/96/569718496.db2.gz HBXGKLCOUCLBNI-PZJWPPBQSA-N 1 2 457.531 0.739 50 5 JCBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)N3CCOCC3)[C@H]2C1)N1CCCC1 ZINC000035870837 569718529 /nfs/dbraw/zinc/71/85/29/569718529.db2.gz HBXGKLCOUCLBNI-TZIWHRDSSA-N 1 2 457.531 0.739 50 5 JCBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)N3CCOCC3)[C@H]2C1)N1CCCC1 ZINC000035870837 569718527 /nfs/dbraw/zinc/71/85/27/569718527.db2.gz HBXGKLCOUCLBNI-TZIWHRDSSA-N 1 2 457.531 0.739 50 5 JCBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)N3CCOCC3)[C@@H]2C1)N1CCCC1 ZINC000035870839 569718415 /nfs/dbraw/zinc/71/84/15/569718415.db2.gz HBXGKLCOUCLBNI-FPOVZHCZSA-N 1 2 457.531 0.739 50 5 JCBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)N3CCOCC3)[C@@H]2C1)N1CCCC1 ZINC000035870839 569718413 /nfs/dbraw/zinc/71/84/13/569718413.db2.gz HBXGKLCOUCLBNI-FPOVZHCZSA-N 1 2 457.531 0.739 50 5 JCBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)N3CCOCC3)[C@@H]2C1)N1CCCC1 ZINC000035870841 569718563 /nfs/dbraw/zinc/71/85/63/569718563.db2.gz HBXGKLCOUCLBNI-CTNGQTDRSA-N 1 2 457.531 0.739 50 5 JCBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)N3CCOCC3)[C@@H]2C1)N1CCCC1 ZINC000035870841 569718562 /nfs/dbraw/zinc/71/85/62/569718562.db2.gz HBXGKLCOUCLBNI-CTNGQTDRSA-N 1 2 457.531 0.739 50 5 JCBALO COC(=O)[C@@H]1CS[C@H](C(=O)OC)N1C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036043365 569754856 /nfs/dbraw/zinc/75/48/56/569754856.db2.gz ACCDHUQDBZGLCH-DOTOQJQBSA-N 1 2 452.489 0.333 50 5 JCBALO COC(=O)[C@H]1SC[C@H](C(=O)OC)N1C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036043367 569754766 /nfs/dbraw/zinc/75/47/66/569754766.db2.gz ACCDHUQDBZGLCH-NVXWUHKLSA-N 1 2 452.489 0.333 50 5 JCBALO COC(=O)[C@@H]1CS[C@@H](C(=O)OC)N1C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036043368 569754867 /nfs/dbraw/zinc/75/48/67/569754867.db2.gz ACCDHUQDBZGLCH-RDJZCZTQSA-N 1 2 452.489 0.333 50 5 JCBALO COC(=O)[C@H]1CS[C@@H](C(=O)OC)N1C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036043370 569754852 /nfs/dbraw/zinc/75/48/52/569754852.db2.gz ACCDHUQDBZGLCH-WBVHZDCISA-N 1 2 452.489 0.333 50 5 JCBALO O=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C(=O)N1 ZINC000036329036 569763481 /nfs/dbraw/zinc/76/34/81/569763481.db2.gz NQVBKBOZYNJYSB-IBGZPJMESA-N 1 2 479.449 0.923 50 5 JCBALO O=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C(=O)N1 ZINC000036329036 569763480 /nfs/dbraw/zinc/76/34/80/569763480.db2.gz NQVBKBOZYNJYSB-IBGZPJMESA-N 1 2 479.449 0.923 50 5 JCBALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCC(NS(C)(=O)=O)CC3)c([N+](=O)[O-])c2)CC1 ZINC000036394714 569774778 /nfs/dbraw/zinc/77/47/78/569774778.db2.gz MRAPGSBYFZWREY-UHFFFAOYSA-N 1 2 461.566 0.049 50 5 JCBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCCCn3nc4ccccn4c3=O)c([N+](=O)[O-])c2)CC1 ZINC000040156627 569821264 /nfs/dbraw/zinc/82/12/64/569821264.db2.gz XXKPXGDBFJDJQN-UHFFFAOYSA-N 1 2 475.531 0.843 50 5 JCBALO COC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]CC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1 ZINC000101195092 569786748 /nfs/dbraw/zinc/78/67/48/569786748.db2.gz WTLKANULGBLPGX-FQEVSTJZSA-N 1 2 495.492 0.952 50 5 JCBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3cccnc3)[C@@H]2C1)N1CCOCC1 ZINC000169677287 569868583 /nfs/dbraw/zinc/86/85/83/569868583.db2.gz BRFTUGJXUXEXSH-GGAORHGYSA-N 1 2 494.552 0.828 50 5 JCBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3cccnc3)[C@@H]2C1)N1CCOCC1 ZINC000169677287 569868582 /nfs/dbraw/zinc/86/85/82/569868582.db2.gz BRFTUGJXUXEXSH-GGAORHGYSA-N 1 2 494.552 0.828 50 5 JCBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3cccnc3)[C@@H]2C1)N1CCOCC1 ZINC000247347859 570068028 /nfs/dbraw/zinc/06/80/28/570068028.db2.gz BRFTUGJXUXEXSH-GMAHTHKFSA-N 1 2 494.552 0.828 50 5 JCBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3cccnc3)[C@@H]2C1)N1CCOCC1 ZINC000247347859 570068025 /nfs/dbraw/zinc/06/80/25/570068025.db2.gz BRFTUGJXUXEXSH-GMAHTHKFSA-N 1 2 494.552 0.828 50 5 JCBALO