smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c(c1)n(CC[N@@H+]1CCC[C@H]1CO)c1c2c2c(c3c4c(ccn4C)ccc13)C(=O)[N-]C2=O ZINC000013535076 562972573 /nfs/dbraw/zinc/97/25/73/562972573.db2.gz RJJJYNLCFWBFRI-KRWDZBQOSA-N 0 3 496.567 3.788 1 5 JHBFHN COc1ccc2c(c1)n(CC[N@H+]1CCC[C@H]1CO)c1c2c2c(c3c4c(ccn4C)ccc13)C(=O)[N-]C2=O ZINC000013535076 562972574 /nfs/dbraw/zinc/97/25/74/562972574.db2.gz RJJJYNLCFWBFRI-KRWDZBQOSA-N 0 3 496.567 3.788 1 5 JHBFHN COc1cc2c3cnc4cc5c(cc4c3c(=O)n(CCN3CCCCC3)c2cc1OC)OCO5 ZINC000028385552 563063202 /nfs/dbraw/zinc/06/32/02/563063202.db2.gz SGKTWXFRZASYMC-UHFFFAOYSA-N 0 3 461.518 3.935 1 5 JHBFHN COc1cc2c3cnc4cc5c(cc4c3n(CCN3CCCCC3)c(=O)c2cc1OC)OCO5 ZINC000028520870 563066221 /nfs/dbraw/zinc/06/62/21/563066221.db2.gz JYBQLDBWCGWHOV-UHFFFAOYSA-N 0 3 461.518 3.935 1 5 JHBFHN O=C1[N-]C(=O)c2c1c1c3ccc(C(F)(F)F)c(CO)c3[nH]c1c1c2c2cccc3c2n1CC[NH2+]C3 ZINC000014945563 563006664 /nfs/dbraw/zinc/00/66/64/563006664.db2.gz OBRAUYHLVJPPJU-UHFFFAOYSA-N 0 3 478.430 3.927 1 5 JHBFHN CCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1cccc(OC)c1OC ZINC000001551097 562921221 /nfs/dbraw/zinc/92/12/21/562921221.db2.gz ODBWMWPTKWDFGF-UHFFFAOYSA-N 0 3 455.511 3.900 1 5 JHBFHN CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3s2)c(=O)c2cc(F)c(N3CCNCC3)cc21 ZINC000043012274 563164173 /nfs/dbraw/zinc/16/41/73/563164173.db2.gz XFWZAFKIUTYVCP-UHFFFAOYSA-N 0 3 453.499 3.755 1 5 JHBFHN COc1ccc(CN(CCN(C)CCNc2ccc([N+](=O)[O-])c3nonc32)c2ccccn2)cc1 ZINC000013488712 562968334 /nfs/dbraw/zinc/96/83/34/562968334.db2.gz DMLAXLOYQGGDLU-UHFFFAOYSA-N 0 3 477.525 3.585 1 5 JHBFHN O=C1[N-]C(=O)c2c1c1c3ccc(CN4CC[NH2+]CC4)cc3[nH]c1c1c2c2cccc3c2n1CCC3 ZINC000023357938 563020107 /nfs/dbraw/zinc/02/01/07/563020107.db2.gz ISDMYEPLNBTHKS-UHFFFAOYSA-N 0 3 463.541 3.664 1 5 JHBFHN C[NH2+][C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)[N-]C4=O ZINC000027325026 563042977 /nfs/dbraw/zinc/04/29/77/563042977.db2.gz POTTVLREWUNNRO-XCXUBNKDSA-N 0 3 480.524 3.994 1 5 JHBFHN [NH3+][C@@H]1CCCC[C@H]1NC(=O)c1c2ncnc3c4ccccc4c([O-])c(c32)c2c1N[C@H]1CCCC[C@@H]1N=2 ZINC000027878329 563052651 /nfs/dbraw/zinc/05/26/51/563052651.db2.gz WZNQIZZZHGHTTJ-YRXWBPOGSA-N 0 3 482.588 3.717 1 5 JHBFHN O=[N+]([O-])c1cn2c(n1)OC[C@@H](NCc1ccc(OCc3ccc(OC(F)(F)F)cc3)cc1)C2 ZINC000040380229 563137643 /nfs/dbraw/zinc/13/76/43/563137643.db2.gz KGGDRDWVGSUXKG-INIZCTEOSA-N 0 3 464.400 3.820 1 5 JHBFHN COc1ccc(Cl)c2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2 ZINC000028949882 563086914 /nfs/dbraw/zinc/08/69/14/563086914.db2.gz YWEBUXXFZXCBMS-QZTZHPFYSA-N 0 3 499.011 3.641 1 5 JHBFHN COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2ccc([N+](=O)[O-])cc2Cl)n[nH]1 ZINC000058563888 563207417 /nfs/dbraw/zinc/20/74/17/563207417.db2.gz WZUZZJOQIBQWOW-KDOFPFPSSA-N 0 3 488.928 3.808 1 5 JHBFHN COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2ccc([N+](=O)[O-])cc2Cl)[nH]n1 ZINC000058563888 563207418 /nfs/dbraw/zinc/20/74/18/563207418.db2.gz WZUZZJOQIBQWOW-KDOFPFPSSA-N 0 3 488.928 3.808 1 5 JHBFHN Cn1ccc2ccc3c4[nH]c5c(cccc5CC[NH+]5CCC(O)CC5)c4c4c(c3c21)C(=O)[N-]C4=O ZINC000013535126 562972616 /nfs/dbraw/zinc/97/26/16/562972616.db2.gz APALQVMWCDGRJB-UHFFFAOYSA-N 0 3 466.541 3.849 1 5 JHBFHN COc1cc2c(cc1OC)C(=O)N([C@@H]1CCCN(CCCOc3ccc([N+](=O)[O-])cc3)C1)CC2 ZINC000013558926 562974562 /nfs/dbraw/zinc/97/45/62/562974562.db2.gz DINYFIDAEWWIIO-HXUWFJFHSA-N 0 3 469.538 3.544 1 5 JHBFHN O=C1C[C@H](c2cccc(Br)c2)C([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1ccc[n+]([O-])c1 ZINC000026503506 563029367 /nfs/dbraw/zinc/02/93/67/563029367.db2.gz PVKYXUTYJZDRCH-MZYLBHOOSA-N 0 3 498.333 3.691 1 5 JHBFHN COc1cc2c(cc1OC)c1nnc3cc4c(cc3c1n(CCN(C)Cc1ccccc1)c2=O)OCO4 ZINC000040979320 563162315 /nfs/dbraw/zinc/16/23/15/563162315.db2.gz CGWYTAZNRFDNIX-UHFFFAOYSA-N 0 3 498.539 3.976 1 5 JHBFHN COc1cc2c(cc1OC)C(=O)N([C@H]1CCCN(CCCOc3ccc([N+](=O)[O-])cc3)C1)CC2 ZINC000013558927 562974584 /nfs/dbraw/zinc/97/45/84/562974584.db2.gz DINYFIDAEWWIIO-FQEVSTJZSA-N 0 3 469.538 3.544 1 5 JHBFHN CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3o2)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21 ZINC000043069931 563166242 /nfs/dbraw/zinc/16/62/42/563166242.db2.gz KQVHOGMUVXIHNQ-GFCCVEGCSA-N 0 3 469.448 3.814 1 5 JHBFHN NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCCN2CCCC2)c([N+](=O)[O-])c1 ZINC000015937472 563012401 /nfs/dbraw/zinc/01/24/01/563012401.db2.gz DLEWAQNKEPSAIH-XMMPIXPASA-N 0 3 489.576 3.531 3 5 JHBFHN CN(C)CCNC(=O)c1cccc2c3ccccc3c(-c3ccc(NS(C)(=O)=O)cc3)nc12 ZINC000027873056 563052523 /nfs/dbraw/zinc/05/25/23/563052523.db2.gz SPPYTQZERLMWMH-UHFFFAOYSA-N 0 3 462.575 3.718 1 5 JHBFHN O=C1C[C@@H](c2cccc(Br)c2)C([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1ccc[n+]([O-])c1 ZINC000013521528 562970960 /nfs/dbraw/zinc/97/09/60/562970960.db2.gz PVKYXUTYJZDRCH-WWNPGLIZSA-N 0 3 498.333 3.691 1 5 JHBFHN Cn1ccc2ccc3c4[nH]c5c(cccc5CC[NH+]5CCC(C(N)=O)CC5)c4c4c(c3c21)C(=O)[N-]C4=O ZINC000013535117 562972578 /nfs/dbraw/zinc/97/25/78/562972578.db2.gz LEJHMQJABOLACY-UHFFFAOYSA-N 0 3 493.567 3.589 1 5 JHBFHN CCOCCC(=O)Oc1ccc2c(c1)c1cc3c(ccnc3C(=O)NCCN(C)C)c(C)c1n2C ZINC000026287109 563025656 /nfs/dbraw/zinc/02/56/56/563025656.db2.gz NMESGGYYRHOTQR-UHFFFAOYSA-N 0 3 476.577 3.812 1 5 JHBFHN COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)c4ccc(F)c([N+](=O)[O-])c4)C=C[C@@]31CCN(C)C2 ZINC000027656675 563049278 /nfs/dbraw/zinc/04/92/78/563049278.db2.gz QXHOGWWOIOOVFS-YFBXQHAESA-N 0 3 454.454 3.762 1 5 JHBFHN CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3o2)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21 ZINC000043069935 563166226 /nfs/dbraw/zinc/16/62/26/563166226.db2.gz KQVHOGMUVXIHNQ-LBPRGKRZSA-N 0 3 469.448 3.814 1 5 JHBFHN O=C(CN1CCCCC1)NCc1cccc2cc3cccc(CNC(=O)CN4CCCCC4)c3nc21 ZINC000045299730 563185371 /nfs/dbraw/zinc/18/53/71/563185371.db2.gz OCSNYSDZUHNRMN-UHFFFAOYSA-N 0 3 487.648 3.592 1 5 JHBFHN COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c5cc([N+](=O)[O-])ccc5sc4c3=O)C[C@@H]21 ZINC000013807875 562995471 /nfs/dbraw/zinc/99/54/71/562995471.db2.gz AWELRFDLBAVQSC-IFXJQAMLSA-N 0 3 492.557 3.895 1 5 JHBFHN COc1ccc2nccc(NC(=O)C3CCC(NCc4cnc(SC)c([N+](=O)[O-])c4)CC3)c2n1 ZINC000045192918 563176492 /nfs/dbraw/zinc/17/64/92/563176492.db2.gz QEDQWCAJAVTMHD-UHFFFAOYSA-N 0 3 482.566 3.951 1 5 JHBFHN COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)c2c1 ZINC000045322172 563188467 /nfs/dbraw/zinc/18/84/67/563188467.db2.gz ONRSMXZXXUYPCL-QHCPKHFHSA-N 0 3 484.940 3.733 1 5 JHBFHN Cn1ccc2ccc3c4[nH]c5c(cccc5CC[N@@H+]5CCC[C@H]5CO)c4c4c(c3c21)C(=O)[N-]C4=O ZINC000013535131 562972588 /nfs/dbraw/zinc/97/25/88/562972588.db2.gz WMUGNCAVDUVWIE-KRWDZBQOSA-N 0 3 466.541 3.849 1 5 JHBFHN Cn1ccc2ccc3c4[nH]c5c(cccc5CC[N@H+]5CCC[C@H]5CO)c4c4c(c3c21)C(=O)[N-]C4=O ZINC000013535131 562972590 /nfs/dbraw/zinc/97/25/90/562972590.db2.gz WMUGNCAVDUVWIE-KRWDZBQOSA-N 0 3 466.541 3.849 1 5 JHBFHN NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCCN2CCCC2)c([N+](=O)[O-])c1 ZINC000015937473 563012405 /nfs/dbraw/zinc/01/24/05/563012405.db2.gz DLEWAQNKEPSAIH-DEOSSOPVSA-N 0 3 489.576 3.531 3 5 JHBFHN CN(C)CCOc1cc(NC(=O)Nc2cccc([N+](=O)[O-])c2)ccc1I ZINC000045230160 563181090 /nfs/dbraw/zinc/18/10/90/563181090.db2.gz VPHXQYKZEWHKOD-UHFFFAOYSA-N 0 3 470.267 3.784 1 5 JHBFHN