smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-c2cc([C@H]3C[N@@H+]4CC[C@H]3C[C@@H]4CNC(=O)Nc3cccc(C#N)c3)n(C)n2)cc1OC ZINC000008635918 560210571 /nfs/dbraw/zinc/21/05/71/560210571.db2.gz VSFQFXQXICUZBI-PMOQBDJRSA-N 1 0 500.603 3.975 40 30 biogenic,in-vitro KHEBRO CC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)CCN(OC(=O)C(C)(C)C)CCC[NH2+]CC1 ZINC000012359279 553359263 /nfs/dbraw/zinc/35/92/63/553359263.db2.gz LOURULBYLLGQAW-UHFFFAOYSA-N 1 0 500.681 3.650 40 30 KHEBRO Cc1ccc(NC(=O)CSc2nn(CC(=O)Nc3ccc(C)cc3)c(-c3ccc(C)cc3)[n+]2N)cc1 ZINC000027299562 1066881612 /nfs/dbraw/zinc/88/16/12/1066881612.db2.gz BSUFMXHZICIQTE-UHFFFAOYSA-O 1 0 501.636 3.846 40 30 KHEBRO Cc1ccc(C)c(NC(=O)CSc2nnc(-c3cc[n+](CC(=O)Nc4cc(C)ccc4C)cc3)n2N)c1 ZINC000027752649 553836343 /nfs/dbraw/zinc/83/63/43/553836343.db2.gz YDBFUYIJPPPXDF-UHFFFAOYSA-O 1 0 516.651 3.550 40 30 KHEBRO C[N@H+](CCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]12)CCCNc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-] ZINC000076945656 553654616 /nfs/dbraw/zinc/65/46/16/553654616.db2.gz BRLRJZRHRJEWJY-DWLFOUALSA-N 1 0 533.659 3.503 40 30 in-vitro KHEBRO COc1cc(COC[C@H](S)C[NH+]2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc(OC)c1OC ZINC000104414241 571380871 /nfs/dbraw/zinc/38/08/71/571380871.db2.gz KDQBIHGEGISIRZ-HSZRJFAPSA-N 1 0 579.719 3.594 40 30 KHEBRO COc1cc(COC[C@@H](S)C[NH+]2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc(OC)c1OC ZINC000104414246 571380847 /nfs/dbraw/zinc/38/08/47/571380847.db2.gz KDQBIHGEGISIRZ-QHCPKHFHSA-N 1 0 579.719 3.594 40 30 KHEBRO C/C(=C\c1csc(C[NH3+])n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000113889953 1066886340 /nfs/dbraw/zinc/88/63/40/1066886340.db2.gz PFJFPBDHCFMQPN-DQLJQAOOSA-N 1 0 522.708 3.628 40 30 KHEBRO CCN(c1cc(C#CCN2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC([N@H+](C)CCOC)CC1 ZINC000207506284 571573212 /nfs/dbraw/zinc/57/32/12/571573212.db2.gz XQFINGFCBFHOPE-UHFFFAOYSA-N 1 0 605.824 3.630 40 30 in-vitro KHEBRO CC[C@@H]1[C@@H](O)[N@+]2(CC(=O)O[C@H]3CC[C@]4(C(=O)OC)[C@@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]2C[C@@H]1[C@@H]3[C@H]5O ZINC000257199171 572306186 /nfs/dbraw/zinc/30/61/86/572306186.db2.gz VTRDANCBYRZCRZ-CUMHRCOOSA-N 1 0 801.998 3.506 40 30 KHEBRO CC[C@@H]1[C@@H](O)[N@+]2(CC(=O)O[C@H]3CC[C@]4(C(=O)OC)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]2C[C@@H]1[C@@H]3[C@H]5O ZINC000257199174 572306198 /nfs/dbraw/zinc/30/61/98/572306198.db2.gz VTRDANCBYRZCRZ-YVVRNEQZSA-N 1 0 801.998 3.506 40 30 KHEBRO CCOC(=O)C1=C(C)NC(Sc2nc(C)cc(C[NH2+]C)c2C#N)=N[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000409337852 1066799306 /nfs/dbraw/zinc/79/93/06/1066799306.db2.gz XUDICCOQPDYJBG-JOCHJYFZSA-N 1 0 525.631 3.637 40 30 KHEBRO CCOC(=O)C1=C(C)NC(Sc2nc(C)cc(C[NH2+]C)c2C#N)=N[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000409337853 1066799157 /nfs/dbraw/zinc/79/91/57/1066799157.db2.gz XUDICCOQPDYJBG-QFIPXVFZSA-N 1 0 525.631 3.637 40 30 KHEBRO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@@H](CC(=O)NCCCN2CC[NH+](C)CC2)c2ccc(O)c(OC)c2)C(=O)C[C@H]1C ZINC001547138918 1066874734 /nfs/dbraw/zinc/87/47/34/1066874734.db2.gz ICEAEZLEALDWOD-OGAXGMFSSA-N 1 0 672.175 3.734 40 30 KHEBRO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@H](CC(=O)NCCCN2CC[NH+](C)CC2)c2ccc(O)c(OC)c2)C(=O)C[C@H]1C ZINC001547138921 1066874520 /nfs/dbraw/zinc/87/45/20/1066874520.db2.gz ICEAEZLEALDWOD-UDKGILMDSA-N 1 0 672.175 3.734 40 30 KHEBRO Cc1ncsc1-c1ccc(CNC(=O)C2=[N+](C(=O)C(NC(=O)C3(C#N)CC3)C(C)(C)C)CC(O)C2)cc1 ZINC001560403730 1066878385 /nfs/dbraw/zinc/87/83/85/1066878385.db2.gz JUGRLYSKYGUYSC-UHFFFAOYSA-O 1 0 521.643 3.690 40 30 KHEBRO COC1C[C@H](C)CC2=C(NCC[NH+](C)C)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](OC)C(OC(N)=O)C(C)C=C(C)C1=O)C2=O ZINC001560410011 1066878861 /nfs/dbraw/zinc/87/88/61/1066878861.db2.gz KBLYKCKUITYWNB-AOUJKTHWSA-N 1 0 613.732 3.531 40 30 KHEBRO CC(C)(C)NC(=O)C1=[N+](C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(CC(N)=O)=NC(O)c2ccc3ccccc3n2)CC2=C(CCCC2)C1 ZINC001560410235 1066879002 /nfs/dbraw/zinc/87/90/02/1066879002.db2.gz SVBRQQPZGPCLJI-BZKUTMRRSA-O 1 0 667.831 3.900 40 30 KHEBRO CC[N@@H+]1CCC[C@H]1CNC(=O)c1cc(CCCOS(=O)(=O)c2cccc(C)c2)cc(OC)c1OC ZINC001570009235 1066879646 /nfs/dbraw/zinc/87/96/46/1066879646.db2.gz OFJHSIJDXZCXRY-NRFANRHFSA-N 1 0 504.649 3.564 40 30 KHEBRO