smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1[nH+]cnc2c1c(I)cn2[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H]1O ZINC000003827162 530072867 /nfs/dbraw/zinc/07/28/67/530072867.db2.gz NSXJHIFQIZKLGF-LWIVVEGESA-N 2 2 375.170 -0.388 50 0 investigational GBAALP C1COCC[NH+]2CCOCCOCC[NH+](CCO1)CCOCCOCC2 ZINC000003882229 570352960 /nfs/dbraw/zinc/35/29/60/570352960.db2.gz AUFVJZSDSXXFOI-UHFFFAOYSA-N 2 2 376.494 -0.283 50 0 GBAALP Cc1cc(C(=O)N2CC[NH+](C)CC2)nn1CC(=O)NCCC[NH+]1CCOCC1 ZINC000011928148 570449243 /nfs/dbraw/zinc/44/92/43/570449243.db2.gz NABZKLVYVOZSBT-UHFFFAOYSA-N 2 2 392.504 -0.582 50 0 GBAALP O[C@@H](COc1cccc(OC[C@@H](O)C[NH+]2CCOCC2)c1)C[NH+]1CCOCC1 ZINC000013118886 570746903 /nfs/dbraw/zinc/74/69/03/570746903.db2.gz HEKXJKVSWLBHQG-HDICACEKSA-N 2 2 396.484 -0.170 50 0 GBAALP O[C@@H](COc1ccc(OC[C@@H](O)C[NH+]2CCOCC2)cc1)C[NH+]1CCOCC1 ZINC000013477081 210062776 /nfs/dbraw/zinc/06/27/76/210062776.db2.gz ORVBSZZCPYVXGB-HDICACEKSA-N 2 2 396.484 -0.170 50 0 GBAALP O[C@H](COc1ccc(OC[C@@H](O)C[NH+]2CCOCC2)cc1)C[NH+]1CCOCC1 ZINC000019287393 207113478 /nfs/dbraw/zinc/11/34/78/207113478.db2.gz ORVBSZZCPYVXGB-ROUUACIJSA-N 2 2 396.484 -0.170 50 0 GBAALP O[C@@H](COc1ccc(OC[C@H](O)C[NH+]2CCOCC2)cc1)C[NH+]1CCOCC1 ZINC000019287399 570970118 /nfs/dbraw/zinc/97/01/18/570970118.db2.gz ORVBSZZCPYVXGB-QZTJIDSGSA-N 2 2 396.484 -0.170 50 0 GBAALP OCC[NH+]1CCN(Cc2cccc(OC[C@@H](O)C[NH+]3CCOCC3)c2)CC1 ZINC000019841848 570224885 /nfs/dbraw/zinc/22/48/85/570224885.db2.gz MRYMCOGUIUFJNQ-IBGZPJMESA-N 2 2 379.501 -0.132 50 0 GBAALP OCC[NH+]1CCN(Cc2cccc(OC[C@H](O)C[NH+]3CCOCC3)c2)CC1 ZINC000019841852 570224564 /nfs/dbraw/zinc/22/45/64/570224564.db2.gz MRYMCOGUIUFJNQ-LJQANCHMSA-N 2 2 379.501 -0.132 50 0 GBAALP O[C@H](COc1cccc(OC[C@@H](O)C[NH+]2CCOCC2)c1)C[NH+]1CCOCC1 ZINC000019882325 207167607 /nfs/dbraw/zinc/16/76/07/207167607.db2.gz HEKXJKVSWLBHQG-ROUUACIJSA-N 2 2 396.484 -0.170 50 0 GBAALP O[C@@H](COc1cccc(OC[C@H](O)C[NH+]2CCOCC2)c1)C[NH+]1CCOCC1 ZINC000019882328 210304176 /nfs/dbraw/zinc/30/41/76/210304176.db2.gz HEKXJKVSWLBHQG-QZTJIDSGSA-N 2 2 396.484 -0.170 50 0 GBAALP CC(C)NC(=O)C[NH+]1CCN(CN2C(=O)NC3(CC[NH+](C)CC3)C2=O)CC1 ZINC000022935281 570338332 /nfs/dbraw/zinc/33/83/32/570338332.db2.gz NFUFXEWRJINBHT-UHFFFAOYSA-N 2 2 380.493 -0.898 50 0 GBAALP CC1CC[NH+](Cc2nnnn2CCCC(=O)N2CC[NH+](CCO)CC2)CC1 ZINC000023339534 207275056 /nfs/dbraw/zinc/27/50/56/207275056.db2.gz UXIGKCYCWDHMSA-UHFFFAOYSA-N 2 2 379.509 -0.178 50 0 GBAALP CCS(=O)(=O)N(CCC[NH+]1CCOCC1)CCC(=O)N1CC[NH2+]CC1 ZINC000045944201 205100753 /nfs/dbraw/zinc/10/07/53/205100753.db2.gz IOHVFRVRXQGJSR-UHFFFAOYSA-N 2 2 376.523 -0.818 50 0 GBAALP O=C(C[NH+]1CCC(OCC[NH+]2CCOCC2)CC1)NCC(=O)N1CCCC1 ZINC000072309401 570531557 /nfs/dbraw/zinc/53/15/57/570531557.db2.gz VIHFTXXDRBGEFH-UHFFFAOYSA-N 2 2 382.505 -0.462 50 0 GBAALP CC(C)[NH+]1CCC([N@H+]2CCN(C(=O)c3cc(=O)[nH]c(=O)[nH]3)C[C@@H]2CCO)CC1 ZINC000072419832 211115911 /nfs/dbraw/zinc/11/59/11/211115911.db2.gz WKZLGQVSBFYZCU-HNNXBMFYSA-N 2 2 393.488 -0.143 50 0 GBAALP CC(C)[NH+]1CCC([N@@H+]2CCN(C(=O)c3cc(=O)[nH]c(=O)[nH]3)C[C@@H]2CCO)CC1 ZINC000072419832 211115908 /nfs/dbraw/zinc/11/59/08/211115908.db2.gz WKZLGQVSBFYZCU-HNNXBMFYSA-N 2 2 393.488 -0.143 50 0 GBAALP CC(C)[NH+]1CCC([N@H+]2CCN(C(=O)c3cc(=O)[nH]c(=O)[nH]3)C[C@H]2CCO)CC1 ZINC000072419833 222257205 /nfs/dbraw/zinc/25/72/05/222257205.db2.gz WKZLGQVSBFYZCU-OAHLLOKOSA-N 2 2 393.488 -0.143 50 0 GBAALP CC(C)[NH+]1CCC([N@@H+]2CCN(C(=O)c3cc(=O)[nH]c(=O)[nH]3)C[C@H]2CCO)CC1 ZINC000072419833 222257201 /nfs/dbraw/zinc/25/72/01/222257201.db2.gz WKZLGQVSBFYZCU-OAHLLOKOSA-N 2 2 393.488 -0.143 50 0 GBAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(S(=O)(=O)N(C)C)CC2)[nH+]1 ZINC000072433942 136170221 /nfs/dbraw/zinc/17/02/21/136170221.db2.gz XODURSGCBULNLA-UHFFFAOYSA-N 2 2 383.522 -0.535 50 0 GBAALP CN(Cc1cnccn1)c1nc(N2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)cc[nH+]1 ZINC000077286918 208036889 /nfs/dbraw/zinc/03/68/89/208036889.db2.gz DKIMLRCPFYQNGZ-UONOGXRCSA-N 2 2 375.458 -0.522 50 0 GBAALP Cc1cc(CN(C)c2nc(N3CC[NH2+][C@H]4CS(=O)(=O)C[C@H]43)cc[nH+]2)no1 ZINC000077298712 136171889 /nfs/dbraw/zinc/17/18/89/136171889.db2.gz WMFKVFJTIFUHTM-UONOGXRCSA-N 2 2 378.458 -0.015 50 0 GBAALP C[N@H+]1CCN(c2nccc(N3CC[NH2+][C@H]4CS(=O)(=O)C[C@H]43)n2)CC1(C)C ZINC000077298753 136171899 /nfs/dbraw/zinc/17/18/99/136171899.db2.gz SVUJCFALZFGVRE-UONOGXRCSA-N 2 2 380.518 -0.418 50 0 GBAALP C[N@@H+]1CCN(c2nccc(N3CC[NH2+][C@H]4CS(=O)(=O)C[C@H]43)n2)CC1(C)C ZINC000077298753 136171898 /nfs/dbraw/zinc/17/18/98/136171898.db2.gz SVUJCFALZFGVRE-UONOGXRCSA-N 2 2 380.518 -0.418 50 0 GBAALP CN(CC[NH+]1CCCC1)c1nccc(N2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)n1 ZINC000077323252 136171996 /nfs/dbraw/zinc/17/19/96/136171996.db2.gz NRIFDBYJPWQXFH-LSDHHAIUSA-N 2 2 380.518 -0.416 50 0 GBAALP CN(CCc1cn[nH]c1)c1nc(N2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)cc[nH+]1 ZINC000077341040 136171937 /nfs/dbraw/zinc/17/19/37/136171937.db2.gz ZIYJVNKLCOBCOM-UONOGXRCSA-N 2 2 377.474 -0.546 50 0 GBAALP O=S1(=O)C[C@@H]2[NH2+]CCN(c3cc[nH+]c(N4CCC(CCO)CC4)n3)[C@@H]2C1 ZINC000077343100 136171978 /nfs/dbraw/zinc/17/19/78/136171978.db2.gz CUUUKBMTSOWQJX-LSDHHAIUSA-N 2 2 381.502 -0.349 50 0 GBAALP Cc1noc(CN(C)c2nc(N3CC[NH2+][C@H]4CS(=O)(=O)C[C@H]43)cc[nH+]2)n1 ZINC000077378114 136172006 /nfs/dbraw/zinc/17/20/06/136172006.db2.gz DCWNLPWVVDJGKI-NWDGAFQWSA-N 2 2 379.446 -0.620 50 0 GBAALP CN(Cc1cnn(C)c1)c1nc(N2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)cc[nH+]1 ZINC000077390249 136172088 /nfs/dbraw/zinc/17/20/88/136172088.db2.gz WQPOGBCIWGSDII-UONOGXRCSA-N 2 2 377.474 -0.578 50 0 GBAALP Cc1nc(CN(C)c2nc(N3CC[NH2+][C@H]4CS(=O)(=O)C[C@H]43)cc[nH+]2)no1 ZINC000077407448 136172015 /nfs/dbraw/zinc/17/20/15/136172015.db2.gz FKFUYYSPJLBPJS-NWDGAFQWSA-N 2 2 379.446 -0.620 50 0 GBAALP CN(CCn1cccn1)c1nc(N2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)cc[nH+]1 ZINC000077426286 136172104 /nfs/dbraw/zinc/17/21/04/136172104.db2.gz VIJYTOIWSLXLGE-UONOGXRCSA-N 2 2 377.474 -0.615 50 0 GBAALP Cc1c[nH]c(CN(C)c2nc(N3CC[NH2+][C@H]4CS(=O)(=O)C[C@H]43)cc[nH+]2)n1 ZINC000077458835 136172166 /nfs/dbraw/zinc/17/21/66/136172166.db2.gz UNSCDTLWZFEWJG-QWHCGFSZSA-N 2 2 377.474 -0.280 50 0 GBAALP Cc1cc(CN(C)c2nc(N3CC[NH2+][C@H]4CS(=O)(=O)C[C@H]43)cc[nH+]2)on1 ZINC000077470073 136172182 /nfs/dbraw/zinc/17/21/82/136172182.db2.gz WKNAJDKUGMHGSM-UONOGXRCSA-N 2 2 378.458 -0.015 50 0 GBAALP CN(Cc1nccn1C)c1nc(N2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)cc[nH+]1 ZINC000077486964 136172277 /nfs/dbraw/zinc/17/22/77/136172277.db2.gz XJOVNMZNPQSUON-QWHCGFSZSA-N 2 2 377.474 -0.578 50 0 GBAALP CC(C)[NH+]1CCN(c2nccc(N3CC[NH2+][C@H]4CS(=O)(=O)C[C@H]43)n2)CC1 ZINC000077503648 136172175 /nfs/dbraw/zinc/17/21/75/136172175.db2.gz FUJRDLQXWBLAEO-LSDHHAIUSA-N 2 2 380.518 -0.418 50 0 GBAALP CC[N@H+]1CCCN(c2nccc(N3CC[NH2+][C@H]4CS(=O)(=O)C[C@H]43)n2)CC1 ZINC000077504746 136172391 /nfs/dbraw/zinc/17/23/91/136172391.db2.gz LZXQCWSPACLBEI-LSDHHAIUSA-N 2 2 380.518 -0.416 50 0 GBAALP CC[N@@H+]1CCCN(c2nccc(N3CC[NH2+][C@H]4CS(=O)(=O)C[C@H]43)n2)CC1 ZINC000077504746 136172390 /nfs/dbraw/zinc/17/23/90/136172390.db2.gz LZXQCWSPACLBEI-LSDHHAIUSA-N 2 2 380.518 -0.416 50 0 GBAALP COCC1CCN(c2nc(N3CC[NH2+][C@H]4CS(=O)(=O)C[C@H]43)cc[nH+]2)CC1 ZINC000077516151 136172328 /nfs/dbraw/zinc/17/23/28/136172328.db2.gz OZXAPMHVIISBMJ-LSDHHAIUSA-N 2 2 381.502 -0.085 50 0 GBAALP CC1(CO)CCN(c2nc(N3CC[NH2+][C@H]4CS(=O)(=O)C[C@H]43)cc[nH+]2)CC1 ZINC000077541909 136172407 /nfs/dbraw/zinc/17/24/07/136172407.db2.gz PUUFIJMBABEWGS-UONOGXRCSA-N 2 2 381.502 -0.349 50 0 GBAALP CN(C[C@H](O)CO)c1cc[nH+]c(N2CCC3(CC2)c2[nH]cnc2CC[N@@H+]3C)n1 ZINC000091381301 136176328 /nfs/dbraw/zinc/17/63/28/136176328.db2.gz NBYFIFVWAFBION-AWEZNQCLSA-N 2 2 387.488 -0.027 50 0 GBAALP CN(C[C@H](O)CO)c1cc[nH+]c(N2CCC3(CC2)c2[nH]cnc2CC[N@H+]3C)n1 ZINC000091381301 136176327 /nfs/dbraw/zinc/17/63/27/136176327.db2.gz NBYFIFVWAFBION-AWEZNQCLSA-N 2 2 387.488 -0.027 50 0 GBAALP CN(CCCc1[nH+]ccn1C)C(=O)[C@H]1C[NH2+]C[C@H](C(=O)N2CCOCC2)C1 ZINC000091417074 571007229 /nfs/dbraw/zinc/00/72/29/571007229.db2.gz WQHYCLQYWHVRTH-HZPDHXFCSA-N 2 2 377.489 -0.104 50 0 GBAALP CC[N@@H+](C)C[C@@H]1CN(C(=O)C[NH+]2CCN(c3ncccn3)CC2)C[C@@H]1CO ZINC000091650376 136176811 /nfs/dbraw/zinc/17/68/11/136176811.db2.gz NEIDCTRQWKHNEC-IAGOWNOFSA-N 2 2 376.505 -0.383 50 0 GBAALP CC[N@H+](C)C[C@@H]1CN(C(=O)C[NH+]2CCN(c3ncccn3)CC2)C[C@@H]1CO ZINC000091650376 136176810 /nfs/dbraw/zinc/17/68/10/136176810.db2.gz NEIDCTRQWKHNEC-IAGOWNOFSA-N 2 2 376.505 -0.383 50 0 GBAALP COCC[N@@H+](C)C[C@@H]1CN(c2cc(N3CCOCC3)[nH+]c(N)n2)C[C@@H]1CO ZINC000091664122 136176819 /nfs/dbraw/zinc/17/68/19/136176819.db2.gz BYDAFGPAEYBMCD-HUUCEWRRSA-N 2 2 380.493 -0.482 50 0 GBAALP COCC[N@H+](C)C[C@@H]1CN(c2cc(N3CCOCC3)[nH+]c(N)n2)C[C@@H]1CO ZINC000091664122 136176818 /nfs/dbraw/zinc/17/68/18/136176818.db2.gz BYDAFGPAEYBMCD-HUUCEWRRSA-N 2 2 380.493 -0.482 50 0 GBAALP COCC[N@@H+](C)C[C@@H]1CN(c2cc(N3CCOCC3)nc(N)[nH+]2)C[C@@H]1CO ZINC000091664122 136176817 /nfs/dbraw/zinc/17/68/17/136176817.db2.gz BYDAFGPAEYBMCD-HUUCEWRRSA-N 2 2 380.493 -0.482 50 0 GBAALP COCC[N@H+](C)C[C@@H]1CN(c2cc(N3CCOCC3)nc(N)[nH+]2)C[C@@H]1CO ZINC000091664122 136176816 /nfs/dbraw/zinc/17/68/16/136176816.db2.gz BYDAFGPAEYBMCD-HUUCEWRRSA-N 2 2 380.493 -0.482 50 0 GBAALP CN(CCCc1[nH+]ccn1C)C(=O)[C@H]1C[NH2+]C[C@@H](C(=O)N2CCOCC2)C1 ZINC000092099334 211217321 /nfs/dbraw/zinc/21/73/21/211217321.db2.gz WQHYCLQYWHVRTH-CVEARBPZSA-N 2 2 377.489 -0.104 50 0 GBAALP C[NH+](C)CCCn1cc[nH+]c1C1CCN(C(=O)CN2CCNC(=O)C2)CC1 ZINC000095354049 571050807 /nfs/dbraw/zinc/05/08/07/571050807.db2.gz FBZMWRDJTLQEQD-UHFFFAOYSA-N 2 2 376.505 -0.027 50 0 GBAALP COCC(=O)N1CC[N@@H+](C)C[C@H]1C(=O)N1CCN(c2[nH+]cccc2C)CC1 ZINC000095372098 136178609 /nfs/dbraw/zinc/17/86/09/136178609.db2.gz PBSKTLHOHBPGGM-INIZCTEOSA-N 2 2 375.473 -0.172 50 0 GBAALP COCC(=O)N1CC[N@H+](C)C[C@H]1C(=O)N1CCN(c2[nH+]cccc2C)CC1 ZINC000095372098 136178608 /nfs/dbraw/zinc/17/86/08/136178608.db2.gz PBSKTLHOHBPGGM-INIZCTEOSA-N 2 2 375.473 -0.172 50 0 GBAALP COCC(=O)N1CC[N@@H+](C)C[C@@H]1C(=O)N1CCN(c2[nH+]cccc2C)CC1 ZINC000095372099 136178467 /nfs/dbraw/zinc/17/84/67/136178467.db2.gz PBSKTLHOHBPGGM-MRXNPFEDSA-N 2 2 375.473 -0.172 50 0 GBAALP COCC(=O)N1CC[N@H+](C)C[C@@H]1C(=O)N1CCN(c2[nH+]cccc2C)CC1 ZINC000095372099 136178466 /nfs/dbraw/zinc/17/84/66/136178466.db2.gz PBSKTLHOHBPGGM-MRXNPFEDSA-N 2 2 375.473 -0.172 50 0 GBAALP CN1CC[NH+](C[C@@H]2CN(C(=O)C[N@@H+](C)Cc3ccncc3)C[C@@H]2CO)CC1 ZINC000095382383 571068137 /nfs/dbraw/zinc/06/81/37/571068137.db2.gz HVQVKWUJXNIQMO-RTBURBONSA-N 2 2 375.517 -0.172 50 0 GBAALP CN1CC[NH+](C[C@@H]2CN(C(=O)C[N@H+](C)Cc3ccncc3)C[C@@H]2CO)CC1 ZINC000095382383 571068135 /nfs/dbraw/zinc/06/81/35/571068135.db2.gz HVQVKWUJXNIQMO-RTBURBONSA-N 2 2 375.517 -0.172 50 0 GBAALP NC(=O)N1CC[NH+](Cc2cccc(OC[C@H](O)C[NH+]3CCOCC3)c2)CC1 ZINC000095505027 208208095 /nfs/dbraw/zinc/20/80/95/208208095.db2.gz VIGKOOJFQXPWJZ-QGZVFWFLSA-N 2 2 378.473 -0.045 50 0 GBAALP NC(=O)N1CC[NH+](Cc2cccc(OC[C@@H](O)C[NH+]3CCOCC3)c2)CC1 ZINC000095505028 222339305 /nfs/dbraw/zinc/33/93/05/222339305.db2.gz VIGKOOJFQXPWJZ-KRWDZBQOSA-N 2 2 378.473 -0.045 50 0 GBAALP COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)C[C@@H]1C[NH2+]CCO1)CC2 ZINC000095505764 208207153 /nfs/dbraw/zinc/20/71/53/208207153.db2.gz WLECVAYHTVLZPQ-CQSZACIVSA-N 2 2 391.472 -0.363 50 0 GBAALP COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)C[C@H]1C[NH2+]CCO1)CC2 ZINC000095505765 222338136 /nfs/dbraw/zinc/33/81/36/222338136.db2.gz WLECVAYHTVLZPQ-AWEZNQCLSA-N 2 2 391.472 -0.363 50 0 GBAALP CNC(=O)C[N@@H+](C)Cc1ccc(OC[C@H](O)C[NH+]2CCOCC2)c(OC)c1 ZINC000095507275 571079432 /nfs/dbraw/zinc/07/94/32/571079432.db2.gz JUUAIDCWBYHVTQ-MRXNPFEDSA-N 2 2 381.473 -0.055 50 0 GBAALP CNC(=O)C[N@H+](C)Cc1ccc(OC[C@H](O)C[NH+]2CCOCC2)c(OC)c1 ZINC000095507275 571079429 /nfs/dbraw/zinc/07/94/29/571079429.db2.gz JUUAIDCWBYHVTQ-MRXNPFEDSA-N 2 2 381.473 -0.055 50 0 GBAALP CNC(=O)C[N@@H+](C)Cc1ccc(OC[C@@H](O)C[NH+]2CCOCC2)c(OC)c1 ZINC000095507276 571079446 /nfs/dbraw/zinc/07/94/46/571079446.db2.gz JUUAIDCWBYHVTQ-INIZCTEOSA-N 2 2 381.473 -0.055 50 0 GBAALP CNC(=O)C[N@H+](C)Cc1ccc(OC[C@@H](O)C[NH+]2CCOCC2)c(OC)c1 ZINC000095507276 571079443 /nfs/dbraw/zinc/07/94/43/571079443.db2.gz JUUAIDCWBYHVTQ-INIZCTEOSA-N 2 2 381.473 -0.055 50 0 GBAALP CN1CC[NH+](C[C@H](O)COc2ccc(C[NH+]3CCC(O)(CO)CC3)cc2)CC1 ZINC000095522712 208224309 /nfs/dbraw/zinc/22/43/09/208224309.db2.gz CFAKGZVVJGOMCC-IBGZPJMESA-N 2 2 393.528 -0.007 50 0 GBAALP C[NH+]1CCN(C[C@H](O)COc2ccc(C[NH+]3CCC(O)(CO)CC3)cc2)CC1 ZINC000095522712 208224302 /nfs/dbraw/zinc/22/43/02/208224302.db2.gz CFAKGZVVJGOMCC-IBGZPJMESA-N 2 2 393.528 -0.007 50 0 GBAALP CN1CC[NH+](C[C@@H](O)COc2ccc(C[NH+]3CCC(O)(CO)CC3)cc2)CC1 ZINC000095522713 571088260 /nfs/dbraw/zinc/08/82/60/571088260.db2.gz CFAKGZVVJGOMCC-LJQANCHMSA-N 2 2 393.528 -0.007 50 0 GBAALP C[NH+]1CCN(C[C@@H](O)COc2ccc(C[NH+]3CCC(O)(CO)CC3)cc2)CC1 ZINC000095522713 571088256 /nfs/dbraw/zinc/08/82/56/571088256.db2.gz CFAKGZVVJGOMCC-LJQANCHMSA-N 2 2 393.528 -0.007 50 0 GBAALP C[NH+]1CCO[C@H](C(=O)NCc2ccnc(NC(=O)[C@@H]3C[N@@H+](C)CCO3)c2)C1 ZINC000096013651 211294884 /nfs/dbraw/zinc/29/48/84/211294884.db2.gz OXPHFVWONVJMRD-GJZGRUSLSA-N 2 2 377.445 -0.703 50 0 GBAALP C[NH+]1CCO[C@H](C(=O)NCc2ccnc(NC(=O)[C@@H]3C[N@H+](C)CCO3)c2)C1 ZINC000096013651 211294881 /nfs/dbraw/zinc/29/48/81/211294881.db2.gz OXPHFVWONVJMRD-GJZGRUSLSA-N 2 2 377.445 -0.703 50 0 GBAALP C[NH+]1CCO[C@H](C(=O)Nc2cc(CNC(=O)[C@@H]3C[N@@H+](C)CCO3)ccn2)C1 ZINC000096013651 211294877 /nfs/dbraw/zinc/29/48/77/211294877.db2.gz OXPHFVWONVJMRD-GJZGRUSLSA-N 2 2 377.445 -0.703 50 0 GBAALP C[NH+]1CCO[C@H](C(=O)Nc2cc(CNC(=O)[C@@H]3C[N@H+](C)CCO3)ccn2)C1 ZINC000096013651 211294875 /nfs/dbraw/zinc/29/48/75/211294875.db2.gz OXPHFVWONVJMRD-GJZGRUSLSA-N 2 2 377.445 -0.703 50 0 GBAALP C[NH+]1CCO[C@@H](C(=O)NCc2ccnc(NC(=O)[C@@H]3C[N@@H+](C)CCO3)c2)C1 ZINC000096013652 208253938 /nfs/dbraw/zinc/25/39/38/208253938.db2.gz OXPHFVWONVJMRD-CABCVRRESA-N 2 2 377.445 -0.703 50 0 GBAALP C[NH+]1CCO[C@@H](C(=O)NCc2ccnc(NC(=O)[C@@H]3C[N@H+](C)CCO3)c2)C1 ZINC000096013652 208253933 /nfs/dbraw/zinc/25/39/33/208253933.db2.gz OXPHFVWONVJMRD-CABCVRRESA-N 2 2 377.445 -0.703 50 0 GBAALP C[NH+]1CCO[C@H](C(=O)Nc2cc(CNC(=O)[C@H]3C[N@@H+](C)CCO3)ccn2)C1 ZINC000096013652 208253929 /nfs/dbraw/zinc/25/39/29/208253929.db2.gz OXPHFVWONVJMRD-CABCVRRESA-N 2 2 377.445 -0.703 50 0 GBAALP C[NH+]1CCO[C@H](C(=O)Nc2cc(CNC(=O)[C@H]3C[N@H+](C)CCO3)ccn2)C1 ZINC000096013652 208253924 /nfs/dbraw/zinc/25/39/24/208253924.db2.gz OXPHFVWONVJMRD-CABCVRRESA-N 2 2 377.445 -0.703 50 0 GBAALP Nc1nc(CCNc2nc(N3CC[NH2+][C@H]4CS(=O)(=O)C[C@H]43)cc[nH+]2)cs1 ZINC000097288798 136188388 /nfs/dbraw/zinc/18/83/88/136188388.db2.gz KNOBZVPPDOVWHB-NWDGAFQWSA-N 2 2 395.514 -0.255 50 0 GBAALP CCn1cnnc1CCNc1nc(N2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)cc[nH+]1 ZINC000097294633 136188367 /nfs/dbraw/zinc/18/83/67/136188367.db2.gz IYJLPROPINJJHL-QWHCGFSZSA-N 2 2 392.489 -0.682 50 0 GBAALP O=C1OCCCN1CCNc1nc(N2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)cc[nH+]1 ZINC000097527393 136188287 /nfs/dbraw/zinc/18/82/87/136188287.db2.gz YARLBYPTBGEWHW-QWHCGFSZSA-N 2 2 396.473 -0.694 50 0 GBAALP CCCn1cnnc1CNc1nc(N2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)cc[nH+]1 ZINC000097713716 136188686 /nfs/dbraw/zinc/18/86/86/136188686.db2.gz VXNHWFRWQNCICR-QWHCGFSZSA-N 2 2 392.489 -0.335 50 0 GBAALP CS(=O)(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)[C@H]1[C@@H]3C[NH2+]C[C@@H]31)CC2 ZINC000102545115 570289825 /nfs/dbraw/zinc/28/98/25/570289825.db2.gz AYHAIDICAXTFNH-IMRBUKKESA-N 2 2 379.486 -0.490 50 0 GBAALP O=S1(=O)C[C@@H]2[NH2+]CCN(c3cc[nH+]c(N4C[C@H]5CC[C@@H](C4)[C@H]5O)n3)[C@@H]2C1 ZINC000102573230 136190247 /nfs/dbraw/zinc/19/02/47/136190247.db2.gz RWIHXTRCYXESIC-OJKRMQCYSA-N 2 2 379.486 -0.741 50 0 GBAALP CN(C[C@@H](O)CO)c1cc[nH+]c(N2CCC3(CC2)c2[nH]cnc2CC[N@@H+]3C)n1 ZINC000107644752 136191811 /nfs/dbraw/zinc/19/18/11/136191811.db2.gz NBYFIFVWAFBION-CQSZACIVSA-N 2 2 387.488 -0.027 50 0 GBAALP CN(C[C@@H](O)CO)c1cc[nH+]c(N2CCC3(CC2)c2[nH]cnc2CC[N@H+]3C)n1 ZINC000107644752 136191810 /nfs/dbraw/zinc/19/18/10/136191810.db2.gz NBYFIFVWAFBION-CQSZACIVSA-N 2 2 387.488 -0.027 50 0 GBAALP C[NH+]1CCO[C@H](C(=O)NCc2ccnc(NC(=O)[C@H]3C[N@@H+](C)CCO3)c2)C1 ZINC000108393340 570988262 /nfs/dbraw/zinc/98/82/62/570988262.db2.gz OXPHFVWONVJMRD-LSDHHAIUSA-N 2 2 377.445 -0.703 50 0 GBAALP C[NH+]1CCO[C@H](C(=O)NCc2ccnc(NC(=O)[C@H]3C[N@H+](C)CCO3)c2)C1 ZINC000108393340 570988259 /nfs/dbraw/zinc/98/82/59/570988259.db2.gz OXPHFVWONVJMRD-LSDHHAIUSA-N 2 2 377.445 -0.703 50 0 GBAALP C[NH+]1CCO[C@@H](C(=O)Nc2cc(CNC(=O)[C@@H]3C[N@@H+](C)CCO3)ccn2)C1 ZINC000108393340 570988256 /nfs/dbraw/zinc/98/82/56/570988256.db2.gz OXPHFVWONVJMRD-LSDHHAIUSA-N 2 2 377.445 -0.703 50 0 GBAALP C[NH+]1CCO[C@@H](C(=O)Nc2cc(CNC(=O)[C@@H]3C[N@H+](C)CCO3)ccn2)C1 ZINC000108393340 570988254 /nfs/dbraw/zinc/98/82/54/570988254.db2.gz OXPHFVWONVJMRD-LSDHHAIUSA-N 2 2 377.445 -0.703 50 0 GBAALP C[NH+]1CCO[C@@H](C(=O)NCc2ccnc(NC(=O)[C@H]3C[N@@H+](C)CCO3)c2)C1 ZINC000108393342 570988527 /nfs/dbraw/zinc/98/85/27/570988527.db2.gz OXPHFVWONVJMRD-HUUCEWRRSA-N 2 2 377.445 -0.703 50 0 GBAALP C[NH+]1CCO[C@@H](C(=O)NCc2ccnc(NC(=O)[C@H]3C[N@H+](C)CCO3)c2)C1 ZINC000108393342 570988522 /nfs/dbraw/zinc/98/85/22/570988522.db2.gz OXPHFVWONVJMRD-HUUCEWRRSA-N 2 2 377.445 -0.703 50 0 GBAALP C[NH+]1CCO[C@@H](C(=O)Nc2cc(CNC(=O)[C@H]3C[N@@H+](C)CCO3)ccn2)C1 ZINC000108393342 570988517 /nfs/dbraw/zinc/98/85/17/570988517.db2.gz OXPHFVWONVJMRD-HUUCEWRRSA-N 2 2 377.445 -0.703 50 0 GBAALP C[NH+]1CCO[C@@H](C(=O)Nc2cc(CNC(=O)[C@H]3C[N@H+](C)CCO3)ccn2)C1 ZINC000108393342 570988513 /nfs/dbraw/zinc/98/85/13/570988513.db2.gz OXPHFVWONVJMRD-HUUCEWRRSA-N 2 2 377.445 -0.703 50 0 GBAALP Nc1nc(N2CCC(N3CC[NH+](CCO)CC3)CC2)cc(C2CC(O)C2)[nH+]1 ZINC000219843800 136204344 /nfs/dbraw/zinc/20/43/44/136204344.db2.gz MIDSTEVKUAEHNI-UHFFFAOYSA-N 2 2 376.505 -0.124 50 0 GBAALP COc1cccc(C(=O)N2C[C@H](O)[C@@H]([NH+]3CCOCC3)C2)c1OCCC[NH3+] ZINC000299765631 570892844 /nfs/dbraw/zinc/89/28/44/570892844.db2.gz OZISFLZUVVQOSA-HOTGVXAUSA-N 2 2 379.457 -0.060 50 0 GBAALP C[NH+](C)CCN1CCN(c2cc([C@H]3CCOC3)[nH+]c(N3CC(O)C3)n2)CC1 ZINC000426503569 231230920 /nfs/dbraw/zinc/23/09/20/231230920.db2.gz OLHCZFDTQNHWKS-HNNXBMFYSA-N 2 2 376.505 -0.155 50 0 GBAALP C[NH+](C)CCN1CCN(c2cc([C@@H]3CCOC3)[nH+]c(N3CC(O)C3)n2)CC1 ZINC000426503570 231231207 /nfs/dbraw/zinc/23/12/07/231231207.db2.gz OLHCZFDTQNHWKS-OAHLLOKOSA-N 2 2 376.505 -0.155 50 0 GBAALP Nc1nc(N2CCC([NH+]3CCN(CCO)CC3)CC2)cc([C@H]2CCOC2)[nH+]1 ZINC000426533801 1072978076 /nfs/dbraw/zinc/97/80/76/1072978076.db2.gz OOMZWMHZGRFPKO-HNNXBMFYSA-N 2 2 376.505 0.141 50 0 GBAALP Nc1nc(N2CCC([NH+]3CCN(CCO)CC3)CC2)cc([C@@H]2CCOC2)[nH+]1 ZINC000426533802 1072978101 /nfs/dbraw/zinc/97/81/01/1072978101.db2.gz OOMZWMHZGRFPKO-OAHLLOKOSA-N 2 2 376.505 0.141 50 0 GBAALP CC[C@@H](C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1)[N@@H+](C)CC ZINC000952977078 638351541 /nfs/dbraw/zinc/35/15/41/638351541.db2.gz JELJRJPLOPPOME-HNNXBMFYSA-N 2 2 375.539 -0.647 50 0 GBAALP CC[C@@H](C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1)[N@H+](C)CC ZINC000952977078 638351529 /nfs/dbraw/zinc/35/15/29/638351529.db2.gz JELJRJPLOPPOME-HNNXBMFYSA-N 2 2 375.539 -0.647 50 0 GBAALP CC[C@H](C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1)[N@@H+](C)CC ZINC000952977091 638351579 /nfs/dbraw/zinc/35/15/79/638351579.db2.gz JELJRJPLOPPOME-OAHLLOKOSA-N 2 2 375.539 -0.647 50 0 GBAALP CC[C@H](C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1)[N@H+](C)CC ZINC000952977091 638351573 /nfs/dbraw/zinc/35/15/73/638351573.db2.gz JELJRJPLOPPOME-OAHLLOKOSA-N 2 2 375.539 -0.647 50 0 GBAALP