smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C(O)=C(C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(Cl)cc2[nH]c1=O ZINC000005724046 561697752 /nfs/dbraw/zinc/69/77/52/561697752.db2.gz OEAPCVFZOARRLB-CQSZACIVSA-N 0 0 517.794 1.426 1 5 KDBFRN CC(=O)O[C@@H]1CO[C@H](N2C(=O)C(=O)c3cc(Br)c([N+](=O)[O-])cc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005836557 561699068 /nfs/dbraw/zinc/69/90/68/561699068.db2.gz OBFSNKOCUGHSLT-MYZZLAAOSA-N 0 0 529.252 1.038 1 5 KDBFRN COC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCC(=O)OC)C(=O)OC ZINC000006002191 561700846 /nfs/dbraw/zinc/70/08/46/561700846.db2.gz BALNNQJLIWSZRW-UFYCRDLUSA-N 0 0 610.617 1.080 1 5 KDBFRN COC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCC(=O)OC)C(=O)OC ZINC000006002193 561700826 /nfs/dbraw/zinc/70/08/26/561700826.db2.gz BALNNQJLIWSZRW-SLFFLAALSA-N 0 0 610.617 1.080 1 5 KDBFRN COCC1=C2c3ccccc3[C@H](C[N+](=O)[O-])C(C(=O)OC)(C(=O)OC)C[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1 ZINC000008860391 561708790 /nfs/dbraw/zinc/70/87/90/561708790.db2.gz UFHQRZDLCGBKPJ-VXKWHMMOSA-N 0 0 564.551 1.552 1 5 KDBFRN O=C([O-])Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CN4CC[NH+](Cc5ccccc5)CC4)c3)cc21 ZINC000013445038 561713106 /nfs/dbraw/zinc/71/31/06/561713106.db2.gz UWBHJOVXAJRYJM-UHFFFAOYSA-N 0 0 518.530 1.791 1 5 KDBFRN C[N+]1(CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)COc4ccccc4)[C@H]3SC2)CCN(c2ccccc2)CC1 ZINC000013649314 561722822 /nfs/dbraw/zinc/72/28/22/561722822.db2.gz IROPSZRAXNDASN-ZEQKJWHPSA-O 0 0 523.635 1.771 1 5 KDBFRN C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NC1N=NC(=S)S1 ZINC000014948687 561745002 /nfs/dbraw/zinc/74/50/02/561745002.db2.gz WXEFGNPPQHTRDV-LRDDRELGSA-N 0 0 536.617 1.768 1 5 KDBFRN C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC1N=NC(=S)S1 ZINC000014948699 561745043 /nfs/dbraw/zinc/74/50/43/561745043.db2.gz CRCHRLLZPJQYMX-LRDDRELGSA-N 0 0 536.617 1.768 1 5 KDBFRN C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)NC1N=NC(=S)S1 ZINC000014948711 561745010 /nfs/dbraw/zinc/74/50/10/561745010.db2.gz LBXQNROQWCXYOR-JSGCOSHPSA-N 0 0 536.617 1.768 1 5 KDBFRN CCOC(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)N[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)OC)S1(=O)=O ZINC000017217063 561754394 /nfs/dbraw/zinc/75/43/94/561754394.db2.gz FVPWVBLGYHLKEH-VJANTYMQSA-N 0 0 507.477 1.777 1 5 KDBFRN COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C3=N1 ZINC000017654331 561757303 /nfs/dbraw/zinc/75/73/03/561757303.db2.gz AKVUDYUXLHRMNO-SZUKKWSHSA-N 0 0 570.536 1.275 1 5 KDBFRN COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C3=N1 ZINC000017654358 561757430 /nfs/dbraw/zinc/75/74/30/561757430.db2.gz NQIXOAATTTXTIP-JCWFFFCVSA-N 0 0 584.563 1.299 1 5 KDBFRN CCN1[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000025981102 561763951 /nfs/dbraw/zinc/76/39/51/561763951.db2.gz XDRPNNIYQDBGCD-IZZNHLLZSA-N 0 0 729.790 1.083 1 5 KDBFRN CCN1[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000025981110 561763972 /nfs/dbraw/zinc/76/39/72/561763972.db2.gz XDRPNNIYQDBGCD-UIOOFZCWSA-N 0 0 729.790 1.083 1 5 KDBFRN Cc1cn([C@H]2C[C@H](O)[C@@H](COC(=O)COc3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)O2)c(=O)[nH]c1=O ZINC000025992031 561764803 /nfs/dbraw/zinc/76/48/03/561764803.db2.gz FVTMPAMVVSGNDK-BHDDXSALSA-N 0 0 527.486 1.603 1 5 KDBFRN Cc1cn([C@@H]2C[C@@H](O)[C@@H](CNC(=O)COc3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)O2)c(=O)[nH]c1=O ZINC000025995339 561765088 /nfs/dbraw/zinc/76/50/88/561765088.db2.gz HQALGXJFGLCRHY-XPNTWCBSSA-N 0 0 526.502 1.176 1 5 KDBFRN Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)COc3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)O2)c(=O)[nH]c1=O ZINC000025995358 561765053 /nfs/dbraw/zinc/76/50/53/561765053.db2.gz HQALGXJFGLCRHY-XJUOHMSHSA-N 0 0 526.502 1.176 1 5 KDBFRN COC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OC ZINC000026188953 561773216 /nfs/dbraw/zinc/77/32/16/561773216.db2.gz YKDOHIYOLHSDCG-RTBURBONSA-N 0 0 635.608 1.617 1 5 KDBFRN COC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OC ZINC000026188957 561773219 /nfs/dbraw/zinc/77/32/19/561773219.db2.gz YKDOHIYOLHSDCG-MOPGFXCFSA-N 0 0 635.608 1.617 1 5 KDBFRN COC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC ZINC000026188959 561773198 /nfs/dbraw/zinc/77/31/98/561773198.db2.gz YKDOHIYOLHSDCG-RBUKOAKNSA-N 0 0 635.608 1.617 1 5 KDBFRN COC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC ZINC000026188963 561773194 /nfs/dbraw/zinc/77/31/94/561773194.db2.gz YKDOHIYOLHSDCG-OALUTQOASA-N 0 0 635.608 1.617 1 5 KDBFRN O=C([O-])Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CN4CC[NH+](CCc5ccccc5)CC4)c3)cc21 ZINC000026248722 561773695 /nfs/dbraw/zinc/77/36/95/561773695.db2.gz RIJIYYKFIMDTMK-UHFFFAOYSA-N 0 0 532.557 1.834 1 5 KDBFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)c(F)c2)C(=O)O1 ZINC000026390812 561785782 /nfs/dbraw/zinc/78/57/82/561785782.db2.gz QLFZWJCGPBPJJC-SFHVURJKSA-N 0 0 521.527 1.706 1 5 KDBFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1 ZINC000026398696 561787757 /nfs/dbraw/zinc/78/77/57/561787757.db2.gz MIAPMMQUFUDDBQ-KRWDZBQOSA-N 0 0 521.527 1.706 1 5 KDBFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)c(F)c2)C(=O)O1 ZINC000026398700 561787763 /nfs/dbraw/zinc/78/77/63/561787763.db2.gz YYBKXTFPTFYRNY-SFHVURJKSA-N 0 0 521.527 1.706 1 5 KDBFRN CCOC(=O)c1cccc(NC(=O)NC(=O)N2CCN(C(=O)CN3c4ccc([N+](=O)[O-])cc4C(=O)C3=O)CC2)c1 ZINC000026568209 561797553 /nfs/dbraw/zinc/79/75/53/561797553.db2.gz JUPAIAVKUFMZNR-UHFFFAOYSA-N 0 0 552.500 1.387 1 5 KDBFRN O=C([O-])C1=C(C[N+]23CN4CN(CN(C4)C2)C3)CS[C@@H]2[C@H](NC(=O)CSc3cc(Cl)ccc3Cl)C(=O)N12 ZINC000026663387 561810764 /nfs/dbraw/zinc/81/07/64/561810764.db2.gz NLGMZDKUBIWVBY-WIYYLYMNSA-O 0 0 572.520 1.333 1 5 KDBFRN O=C([O-])C1=C(C[N+]23CCN(CC2)CC3)CS[C@@H]2[C@H](NC(=O)CSc3cc(Cl)ccc3Cl)C(=O)N12 ZINC000026669047 561811858 /nfs/dbraw/zinc/81/18/58/561811858.db2.gz MGYBGCXEMDKCAV-WIYYLYMNSA-O 0 0 544.506 1.970 1 5 KDBFRN CCCOC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](N)C(=O)OCCC ZINC000026743611 561818356 /nfs/dbraw/zinc/81/83/56/561818356.db2.gz CNZONXYVGCXFKX-HZPDHXFCSA-N 0 0 557.582 1.210 1 5 KDBFRN CCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](N)C(=O)OCCC ZINC000026743617 561818364 /nfs/dbraw/zinc/81/83/64/561818364.db2.gz CNZONXYVGCXFKX-CVEARBPZSA-N 0 0 557.582 1.210 1 5 KDBFRN CCCOC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)OCCC ZINC000026743622 561818347 /nfs/dbraw/zinc/81/83/47/561818347.db2.gz CNZONXYVGCXFKX-JKSUJKDBSA-N 0 0 557.582 1.210 1 5 KDBFRN CCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)OCCC ZINC000026743627 561818383 /nfs/dbraw/zinc/81/83/83/561818383.db2.gz CNZONXYVGCXFKX-HOTGVXAUSA-N 0 0 557.582 1.210 1 5 KDBFRN CCCCOC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](N)C(=O)OCCCC ZINC000026743907 561818511 /nfs/dbraw/zinc/81/85/11/561818511.db2.gz WNYIJZVMMGPFJN-QZTJIDSGSA-N 0 0 585.636 1.990 1 5 KDBFRN CCCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](N)C(=O)OCCCC ZINC000026743911 561818522 /nfs/dbraw/zinc/81/85/22/561818522.db2.gz WNYIJZVMMGPFJN-MSOLQXFVSA-N 0 0 585.636 1.990 1 5 KDBFRN CCCCOC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)OCCCC ZINC000026743914 561818534 /nfs/dbraw/zinc/81/85/34/561818534.db2.gz WNYIJZVMMGPFJN-ZWKOTPCHSA-N 0 0 585.636 1.990 1 5 KDBFRN CCCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)OCCCC ZINC000026743919 561818513 /nfs/dbraw/zinc/81/85/13/561818513.db2.gz WNYIJZVMMGPFJN-ROUUACIJSA-N 0 0 585.636 1.990 1 5 KDBFRN COCCOC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCCOC ZINC000026748848 561819209 /nfs/dbraw/zinc/81/92/09/561819209.db2.gz CXIHBWBRVXMYGQ-DHIUTWEWSA-N 0 0 723.714 1.651 1 5 KDBFRN COCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCCOC ZINC000026748853 561819219 /nfs/dbraw/zinc/81/92/19/561819219.db2.gz CXIHBWBRVXMYGQ-PKTZIBPZSA-N 0 0 723.714 1.651 1 5 KDBFRN COCCOC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCCOC ZINC000026748858 561819360 /nfs/dbraw/zinc/81/93/60/561819360.db2.gz CXIHBWBRVXMYGQ-XZOQPEGZSA-N 0 0 723.714 1.651 1 5 KDBFRN COCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCCOC ZINC000026748863 561819384 /nfs/dbraw/zinc/81/93/84/561819384.db2.gz CXIHBWBRVXMYGQ-GOTSBHOMSA-N 0 0 723.714 1.651 1 5 KDBFRN COc1c(O)cc2cc1Oc1ccc(cc1[N+](=O)[O-])[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)OC(C)(C)C ZINC000026945864 561828431 /nfs/dbraw/zinc/82/84/31/561828431.db2.gz NSZNXDGNMIIXLT-FDUHJNRSSA-N 0 0 689.675 1.901 1 5 KDBFRN CC(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000027307076 561849758 /nfs/dbraw/zinc/84/97/58/561849758.db2.gz XZGCJQOGNCUSAN-VBVDBJQASA-N 0 0 566.615 1.281 1 5 KDBFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc([N+](=O)[O-])cc1 ZINC000027319687 561852469 /nfs/dbraw/zinc/85/24/69/561852469.db2.gz CTNBOLVZVDWZNM-SLZFQRLNSA-N 0 0 524.423 1.432 1 5 KDBFRN CC[NH+](CC)CCC[N+](CC)(CC)CCCCC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)([O-])[O-] ZINC000027888502 561889685 /nfs/dbraw/zinc/88/96/85/561889685.db2.gz JRIPKWFEFCSFOD-YTFSRNRJSA-O 0 0 591.663 1.912 1 5 KDBFRN O=[N+]([O-])c1ccc(Nc2nc(NCCCN3CCOCC3)nc(NCCCN3CCOCC3)n2)cc1 ZINC000028333699 561913097 /nfs/dbraw/zinc/91/30/97/561913097.db2.gz NWZCRXXWMPSVHV-UHFFFAOYSA-N 0 0 501.592 1.792 1 5 KDBFRN COc1c(O)cc2cc1Oc1ccc(cc1[N+](=O)[O-])C[C@@H](NC(=O)[C@H]([NH3+])CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]2[C@@H](NC(C)=O)C(=O)[O-] ZINC000028353663 561916028 /nfs/dbraw/zinc/91/60/28/561916028.db2.gz XFQXHVUZGVJWDV-ZVWKHFFDSA-N 0 0 734.763 1.990 1 5 KDBFRN COc1c(O)cc2cc1Oc1ccc(cc1[N+](=O)[O-])C[C@@H](NC(=O)[C@H]([NH3+])CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](NC(C)=O)C(=O)[O-] ZINC000028353670 561916097 /nfs/dbraw/zinc/91/60/97/561916097.db2.gz XFQXHVUZGVJWDV-OWNMZICASA-N 0 0 734.763 1.990 1 5 KDBFRN 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