smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(N(CCO)CCO)c([N+](=O)[O-])c2)ccc1N(CCO)CCO ZINC000004522840 552462679 /nfs/dbraw/zinc/46/26/79/552462679.db2.gz YGVZLUGOCAEMKY-UHFFFAOYSA-N 0 0 514.513 -0.082 40 5 KBBBRN CCS[C@@H]([C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](O)[C@H](O)[C@H](O)CO)n1cc(C)c(=O)[nH]c1=O ZINC000004822905 552487747 /nfs/dbraw/zinc/48/77/47/552487747.db2.gz BLSNYUKCDZAYKQ-JLOCXQCDSA-N 0 0 515.501 -0.531 40 5 KBBBRN CCS[C@H]([C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](O)[C@H](O)[C@H](O)CO)n1cc(C)c(=O)[nH]c1=O ZINC000004822906 552487739 /nfs/dbraw/zinc/48/77/39/552487739.db2.gz BLSNYUKCDZAYKQ-MAPUTHEBSA-N 0 0 515.501 -0.531 40 5 KBBBRN CCS[C@@H]([C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](O)[C@H](O)[C@H](O)CO)n1cc(C)c(=O)[nH]c1=O ZINC000004822909 552487743 /nfs/dbraw/zinc/48/77/43/552487743.db2.gz BLSNYUKCDZAYKQ-OCABDXPQSA-N 0 0 515.501 -0.531 40 5 KBBBRN CCS[C@H]([C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](O)[C@H](O)[C@H](O)CO)n1cc(C)c(=O)[nH]c1=O ZINC000004822910 552487846 /nfs/dbraw/zinc/48/78/46/552487846.db2.gz BLSNYUKCDZAYKQ-RIUYPTKQSA-N 0 0 515.501 -0.531 40 5 KBBBRN COC(=O)[C@@H](NC(=O)c1ccc(C)c2oc3c(C)c(=O)c(N)c(C(=O)N[C@H](C(=O)OC)[C@@H](C)O)c-3nc12)[C@@H](C)O ZINC000005742724 552508400 /nfs/dbraw/zinc/50/84/00/552508400.db2.gz ZWYJDRQJUUWDLW-UDVXPWBQSA-N 0 0 558.544 -0.204 40 5 KBBBRN COC(=O)[C@H](NC(=O)c1c(N)c(=O)c(C)c2oc3c(C)ccc(C(=O)N[C@H](C(=O)OC)[C@@H](C)O)c3nc1-2)[C@@H](C)O ZINC000005742725 552508380 /nfs/dbraw/zinc/50/83/80/552508380.db2.gz ZWYJDRQJUUWDLW-YQPCPPDFSA-N 0 0 558.544 -0.204 40 5 KBBBRN COC(=O)[C@@H](NC(=O)c1ccc(C)c2oc3c(C)c(=O)c(N)c(C(=O)N[C@H](C(=O)OC)[C@H](C)O)c-3nc12)[C@@H](C)O ZINC000005742726 552508625 /nfs/dbraw/zinc/50/86/25/552508625.db2.gz ZWYJDRQJUUWDLW-YIFBXAAPSA-N 0 0 558.544 -0.204 40 5 KBBBRN COC(=O)[C@H](NC(=O)c1c(N)c(=O)c(C)c2oc3c(C)ccc(C(=O)N[C@H](C(=O)OC)[C@@H](C)O)c3nc1-2)[C@H](C)O ZINC000005742727 552508653 /nfs/dbraw/zinc/50/86/53/552508653.db2.gz ZWYJDRQJUUWDLW-FCLUMBPUSA-N 0 0 558.544 -0.204 40 5 KBBBRN CNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)NC ZINC000006002325 552517829 /nfs/dbraw/zinc/51/78/29/552517829.db2.gz SJVUOGDIUJCWIF-IRXDYDNUSA-N 0 0 522.559 -0.096 40 5 KBBBRN CNC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)NC ZINC000006002328 552517832 /nfs/dbraw/zinc/51/78/32/552517832.db2.gz SJVUOGDIUJCWIF-SJORKVTESA-N 0 0 522.559 -0.096 40 5 KBBBRN CNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)NC ZINC000006002332 552517844 /nfs/dbraw/zinc/51/78/44/552517844.db2.gz SJVUOGDIUJCWIF-DLBZAZTESA-N 0 0 522.559 -0.096 40 5 KBBBRN CNC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)NC ZINC000006002337 552517827 /nfs/dbraw/zinc/51/78/27/552517827.db2.gz SJVUOGDIUJCWIF-IAGOWNOFSA-N 0 0 522.559 -0.096 40 5 KBBBRN CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](N[C@@H]2CC[C@H]([N+](=O)[O-])C[C@@H]2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000033714197 553969851 /nfs/dbraw/zinc/96/98/51/553969851.db2.gz UCPFDBPCKOQFIK-ZHHSRHCRSA-N 0 0 519.460 -0.498 40 5 KBBBRN CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](N[C@@H]2CC[C@H]([N+](=O)[O-])C[C@@H]2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000033714198 553969803 /nfs/dbraw/zinc/96/98/03/553969803.db2.gz UCPFDBPCKOQFIK-YSKUOOHISA-N 0 0 519.460 -0.498 40 5 KBBBRN CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](N[C@@H]2CC[C@H]([N+](=O)[O-])C[C@@H]2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000037246040 554231028 /nfs/dbraw/zinc/23/10/28/554231028.db2.gz UCPFDBPCKOQFIK-RWCSFIAYSA-N 0 0 519.460 -0.498 40 5 KBBBRN C[C@H](NC(=O)CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000071788475 553639305 /nfs/dbraw/zinc/63/93/05/553639305.db2.gz XHCDPNOVUNAIPA-FVCZOJIISA-N 0 0 633.663 -0.853 40 5 KBBBRN CC1=C(C(=O)Nc2cc(=O)n(C)c(=O)n2C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)Nc2cc(=O)n(C)c(=O)n2C)=C(C)N1 ZINC000073333675 553653415 /nfs/dbraw/zinc/65/34/15/553653415.db2.gz MVEUAEJCMOZTJY-UHFFFAOYSA-N 0 0 592.569 -0.098 40 5 KBBBRN CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000098052556 554176002 /nfs/dbraw/zinc/17/60/02/554176002.db2.gz MGCWUIJMQAZRNY-SJYYQWPBSA-N 0 0 713.749 -0.756 40 5 in-vitro KBBBRN O=[N+]([O-])N(CCN(CC(Br)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CC(Br)([N+](=O)[O-])[N+](=O)[O-] ZINC000100495021 554404007 /nfs/dbraw/zinc/40/40/07/554404007.db2.gz RIOYVMCZLHXDRJ-UHFFFAOYSA-N 0 0 543.982 -0.822 40 5 KBBBRN O=C(C(Cn1c2ccc([N+](=O)[O-])cc2nc1SC(C(=O)N1CCOCC1)C(=O)N1CCOCC1)C(=O)N1CCOCC1)N1CCOCC1 ZINC000150461402 571506386 /nfs/dbraw/zinc/50/63/86/571506386.db2.gz KTDRJQFENOQVGX-UHFFFAOYSA-N 0 0 689.748 -0.543 40 5 KBBBRN O=C(NC[C@H](O)CO)c1c(I)c(C(=O)NC[C@H](O)CO)c(I)c([N+](=O)[O-])c1I ZINC000160020256 571530732 /nfs/dbraw/zinc/53/07/32/571530732.db2.gz BXYMAXCDVMPJNS-WDSKDSINSA-N 0 0 735.007 -0.425 40 5 KBBBRN O=C(NC[C@@H](O)CO)c1c(I)c(C(=O)NC[C@H](O)CO)c(I)c([N+](=O)[O-])c1I ZINC000160020362 571530772 /nfs/dbraw/zinc/53/07/72/571530772.db2.gz BXYMAXCDVMPJNS-OLQVQODUSA-N 0 0 735.007 -0.425 40 5 KBBBRN O=C(NC[C@@H](O)CO)c1c(I)c(C(=O)NC[C@@H](O)CO)c(I)c([N+](=O)[O-])c1I ZINC000160020466 571530754 /nfs/dbraw/zinc/53/07/54/571530754.db2.gz BXYMAXCDVMPJNS-PHDIDXHHSA-N 0 0 735.007 -0.425 40 5 KBBBRN CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(O)NC(C)=O ZINC000169722639 571559412 /nfs/dbraw/zinc/55/94/12/571559412.db2.gz ZSBKSCRDXLNCNX-ICSONOSVSA-N 0 0 771.682 -0.941 40 5 KBBBRN