smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](NC[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc21 ZINC000026163067 563022878 /nfs/dbraw/zinc/02/28/78/563022878.db2.gz QHNMWCWNYWVMDS-NFBKMPQASA-N 0 3 489.597 4.988 1 5 JJBFHN Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC(=O)Cc3ccccc3)ccc1n2C ZINC000026289973 563025676 /nfs/dbraw/zinc/02/56/76/563025676.db2.gz SONNJBMVVVOHQN-UHFFFAOYSA-N 0 3 494.595 4.628 1 5 JJBFHN CCN(CC)CCn1[nH]c2c3c1ccc([N+](=O)[O-])c3nc1ccc(OC(=O)C(C)(C)C)cc21 ZINC000027103082 563040047 /nfs/dbraw/zinc/04/00/47/563040047.db2.gz XHFFFWNPSNKZAM-UHFFFAOYSA-N 0 3 451.527 4.872 1 5 JJBFHN COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3ccccc3[N+](=O)[O-])cc1)CC2 ZINC000040898261 563154242 /nfs/dbraw/zinc/15/42/42/563154242.db2.gz SETUYMXOMAZAIL-UHFFFAOYSA-N 0 3 476.533 4.857 1 5 JJBFHN O=[N+]([O-])C1[C@@H](c2ccc(O)cc2)N(Cc2cccnc2)CC[C@H]1c1ccccc1Br ZINC000013521605 562971051 /nfs/dbraw/zinc/97/10/51/562971051.db2.gz INEZMESPIHIHHF-WWNPGLIZSA-N 0 3 468.351 4.926 1 5 JJBFHN O=[N+]([O-])C1[C@@H](c2ccccc2Br)CCN(Cc2cccnc2)[C@@H]1c1ccc(O)cc1 ZINC000013521592 562971060 /nfs/dbraw/zinc/97/10/60/562971060.db2.gz INEZMESPIHIHHF-MZYLBHOOSA-N 0 3 468.351 4.926 1 5 JJBFHN CCN(CCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1cccc(OC(=O)NC)c1 ZINC000013781335 562992120 /nfs/dbraw/zinc/99/21/20/562992120.db2.gz HXQCOCVRUGEICR-UHFFFAOYSA-N 0 3 460.530 4.955 1 5 JJBFHN C[C@@H](NC[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc21 ZINC000026163081 563022925 /nfs/dbraw/zinc/02/29/25/563022925.db2.gz QHNMWCWNYWVMDS-OFNKIYASSA-N 0 3 489.597 4.988 1 5 JJBFHN COc1ccc([C@@H]2C([N+](=O)[O-])[C@@H](c3ccccc3Br)CC(=O)N2Cc2cccnc2)cc1 ZINC000026492928 563028614 /nfs/dbraw/zinc/02/86/14/563028614.db2.gz SGISYNKRKGFZQU-HUVFLSCGSA-N 0 3 496.361 4.755 1 5 JJBFHN Nc1cc([C@@H]2C([N+](=O)[O-])[C@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1O ZINC000040767361 563148521 /nfs/dbraw/zinc/14/85/21/563148521.db2.gz PEOKHNHADIWRHF-NMNUPHIUSA-N 0 3 483.366 4.508 1 5 JJBFHN Cn1ccc2ccc3c4[nH]c5c(cccc5CC[NH+]5CCCCC5)c4c4c(c3c21)C(=O)[N-]C4=O ZINC000000594541 562918191 /nfs/dbraw/zinc/91/81/91/562918191.db2.gz GPNZOTCLQNMQIC-UHFFFAOYSA-N 0 3 450.542 4.878 1 5 JJBFHN Cn1cncc1CN1CC[C@@H](c2ccccc2Br)C([N+](=O)[O-])[C@H]1c1ccccc1 ZINC000028713120 563077250 /nfs/dbraw/zinc/07/72/50/563077250.db2.gz KIDWWVDWSSWKTP-NNWRFLSQSA-N 0 3 455.356 4.559 1 5 JJBFHN CC(C)c1ccc2nc3ccc(C(=O)NCCN4CCC(c5ccccc5)CC4)cn3c(=O)c2c1 ZINC000029395732 563102127 /nfs/dbraw/zinc/10/21/27/563102127.db2.gz USSJKMRJUDSCEH-UHFFFAOYSA-N 0 3 468.601 4.581 1 5 JJBFHN CN(C)[C@@H]1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)c2ccccc21 ZINC000013758044 562988932 /nfs/dbraw/zinc/98/89/32/562988932.db2.gz XZKOBCVRTHCGDQ-JOCHJYFZSA-N 0 3 458.518 4.890 1 5 JJBFHN Cc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)cc4)c31)NC2=N ZINC000013450236 562964651 /nfs/dbraw/zinc/96/46/51/562964651.db2.gz YJPAPVVHSXLXGH-UHFFFAOYSA-N 0 3 486.553 4.876 1 5 JJBFHN COc1cc(-n2cnc3cc(-c4ccc([N+](=O)[O-])cc4)sc3c2=O)ccc1OCCN1CCCC1 ZINC000040567115 563145954 /nfs/dbraw/zinc/14/59/54/563145954.db2.gz IBXJGIQBCPHCPS-UHFFFAOYSA-N 0 3 492.557 4.506 1 5 JJBFHN CN(C)[C@H]1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)c2ccccc21 ZINC000013758045 562988918 /nfs/dbraw/zinc/98/89/18/562988918.db2.gz XZKOBCVRTHCGDQ-QFIPXVFZSA-N 0 3 458.518 4.890 1 5 JJBFHN C[C@H](NC[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc21 ZINC000026163088 563022935 /nfs/dbraw/zinc/02/29/35/563022935.db2.gz QHNMWCWNYWVMDS-REWPJTCUSA-N 0 3 489.597 4.988 1 5 JJBFHN Cn1cnc(CN2CC[C@@H](c3ccccc3Br)C([N+](=O)[O-])[C@H]2c2ccccc2)c1 ZINC000028713119 563077247 /nfs/dbraw/zinc/07/72/47/563077247.db2.gz MHDZBYOWPSWLSX-NNWRFLSQSA-N 0 3 455.356 4.559 1 5 JJBFHN COc1cc([C@@H]2C([N+](=O)[O-])[C@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1O ZINC000040602054 563146876 /nfs/dbraw/zinc/14/68/76/563146876.db2.gz MRQDKVAFRFHRBV-IEXUWNMDSA-N 0 3 498.377 4.934 1 5 JJBFHN CN(C)CCNC(=O)c1cccc2c3ccccc3c(-c3ccc(I)cc3)nc12 ZINC000027873049 563052569 /nfs/dbraw/zinc/05/25/69/563052569.db2.gz OBLNVWJMLFMULX-UHFFFAOYSA-N 0 3 495.364 4.951 1 5 JJBFHN Cc1ccc([N+](=O)[O-])cc1O[C@H](CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(C)C ZINC000028340722 563060298 /nfs/dbraw/zinc/06/02/98/563060298.db2.gz JRFQTIHUIBASJA-HSZRJFAPSA-N 0 3 452.555 4.677 1 5 JJBFHN O=[N+]([O-])C1[C@@H](c2cccnc2)N(Cc2cccnc2)CC[C@H]1c1ccccc1Br ZINC000028713117 563077252 /nfs/dbraw/zinc/07/72/52/563077252.db2.gz OSNQDOFNTGZEMD-NNWRFLSQSA-N 0 3 453.340 4.615 1 5 JJBFHN O=C(CCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3)NCCN1CCCCC1 ZINC000026726354 563033988 /nfs/dbraw/zinc/03/39/88/563033988.db2.gz ZFNQOYBHHLGQDV-UHFFFAOYSA-N 0 3 493.611 4.665 1 5 JJBFHN Cc1ccc([N+](=O)[O-])c(O[C@H](CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 ZINC000028334052 563059798 /nfs/dbraw/zinc/05/97/98/563059798.db2.gz ZUZLFJYQRAAUJT-HSZRJFAPSA-N 0 3 452.555 4.677 1 5 JJBFHN O=C1[N-]C(=O)c2c1c1c3ccc(C[NH+]4CCSCC4)cc3[nH]c1c1c2c2cccc3c2n1CCC3 ZINC000014945591 563006693 /nfs/dbraw/zinc/00/66/93/563006693.db2.gz CYKPPNRVHKJXHI-UHFFFAOYSA-N 0 3 480.593 4.808 1 5 JJBFHN CC(C)c1ccc2nc3ccc(C(=O)NCCN4CCC(Cc5ccccc5)CC4)cn3c(=O)c2c1 ZINC000029396708 563102235 /nfs/dbraw/zinc/10/22/35/563102235.db2.gz AFVYWZFHAIJPEL-UHFFFAOYSA-N 0 3 482.628 4.656 1 5 JJBFHN COc1ccc([C@@H]2C([N+](=O)[O-])[C@H](c3ccccc3Br)CC(=O)N2Cc2cccnc2)cc1 ZINC000013521565 562971043 /nfs/dbraw/zinc/97/10/43/562971043.db2.gz SGISYNKRKGFZQU-ZTCOLXNVSA-N 0 3 496.361 4.755 1 5 JJBFHN COc1ccc2c(c1)n(CC[NH+]1CCCCC1)c1c2c2c(c3c4c(ccn4C)ccc13)C(=O)[N-]C2=O ZINC000013535079 562972547 /nfs/dbraw/zinc/97/25/47/562972547.db2.gz MXWSOFYDGPJSQA-UHFFFAOYSA-N 0 3 480.568 4.818 1 5 JJBFHN C[C@H](NC[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc21 ZINC000026163074 563022889 /nfs/dbraw/zinc/02/28/89/563022889.db2.gz QHNMWCWNYWVMDS-NZQKXSOJSA-N 0 3 489.597 4.988 1 5 JJBFHN Cc1ccc([N+](=O)[O-])c(O[C@@H](CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 ZINC000028334059 563059830 /nfs/dbraw/zinc/05/98/30/563059830.db2.gz ZUZLFJYQRAAUJT-QHCPKHFHSA-N 0 3 452.555 4.677 1 5 JJBFHN C[C@@H](N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1 ZINC000036476044 563130405 /nfs/dbraw/zinc/13/04/05/563130405.db2.gz KFPHFFIKCBRUCO-UOKFIYJESA-N 0 3 453.564 4.688 1 5 JJBFHN Cc1ccc([N+](=O)[O-])cc1O[C@@H](CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(C)C ZINC000028340728 563060307 /nfs/dbraw/zinc/06/03/07/563060307.db2.gz JRFQTIHUIBASJA-QHCPKHFHSA-N 0 3 452.555 4.677 1 5 JJBFHN O=[N+]([O-])C1[C@H](c2ccccn2)N(Cc2cccnc2)CC[C@H]1c1ccccc1Br ZINC000040605939 563146870 /nfs/dbraw/zinc/14/68/70/563146870.db2.gz PVCAQZRECZGBLR-NYVOZVTQSA-N 0 3 453.340 4.615 1 5 JJBFHN CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2c(C)ncc2[N+](=O)[O-])CC1 ZINC000026506131 563029441 /nfs/dbraw/zinc/02/94/41/563029441.db2.gz NFEXJIDMMMPCSF-UHFFFAOYSA-N 0 3 479.556 4.673 1 5 JJBFHN COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)/C=C/c3ccccc3[N+](=O)[O-])cc1)CC2 ZINC000040914800 563155309 /nfs/dbraw/zinc/15/53/09/563155309.db2.gz VFBAMLGLZJGKAV-FMIVXFBMSA-N 0 3 487.556 4.865 1 5 JJBFHN COc1cc2c3cnc4cc5c(cc4c3n(CCN(C)Cc3ccccc3)c(=O)c2cc1OC)OCO5 ZINC000028520528 563066218 /nfs/dbraw/zinc/06/62/18/563066218.db2.gz VSRFWSKODMQGLJ-UHFFFAOYSA-N 0 3 497.551 4.581 1 5 JJBFHN C[C@H](N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1 ZINC000036476043 563130426 /nfs/dbraw/zinc/13/04/26/563130426.db2.gz KFPHFFIKCBRUCO-PKKBDPGCSA-N 0 3 453.564 4.688 1 5 JJBFHN COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc1)CC2 ZINC000040913976 563155132 /nfs/dbraw/zinc/15/51/32/563155132.db2.gz GAVZNCJRMXEVRP-UHFFFAOYSA-N 0 3 476.533 4.857 1 5 JJBFHN COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3cccc([N+](=O)[O-])c3)cc1)CC2 ZINC000040913974 563155135 /nfs/dbraw/zinc/15/51/35/563155135.db2.gz FVRYHYDWSRRHJD-UHFFFAOYSA-N 0 3 476.533 4.857 1 5 JJBFHN