smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2cccc3cccc(c32)[n+]2nc3c4cccc5cccc(c3cc12)c45 ZINC000000629051 206130155 /nfs/dbraw/zinc/13/01/55/206130155.db2.gz QKJDXTLKLNHCDP-UHFFFAOYSA-N 1 0 358.424 5.363 50 5 FKBARO Cn1c2cc3ccccc3cc2[n+]2nc3c(cc12)-c1cccc2cccc-3c12 ZINC000000629069 219306923 /nfs/dbraw/zinc/30/69/23/219306923.db2.gz HTLBAFGBDCSZTA-UHFFFAOYSA-N 1 0 358.424 5.363 50 5 FKBARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC000000753417 570454982 /nfs/dbraw/zinc/45/49/82/570454982.db2.gz HATUQCPEOIVRCN-NRFANRHFSA-N 1 0 374.528 5.073 50 5 FKBARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC000000753418 570454853 /nfs/dbraw/zinc/45/48/53/570454853.db2.gz HATUQCPEOIVRCN-OAQYLSRUSA-N 1 0 374.528 5.073 50 5 FKBARO Cn1c2ccc([N+](=O)[O-])cc2c(-c2ccccc2)c1C[NH2+]Cc1ccccc1 ZINC000000978741 219348605 /nfs/dbraw/zinc/34/86/05/219348605.db2.gz OYGOYFNHRVZRAS-UHFFFAOYSA-N 1 0 371.440 5.043 50 5 FKBARO O=[N+]([O-])c1ccccc1/C=C/C[N@H+](CCc1ccccc1)Cc1ccccc1 ZINC000001226089 571172498 /nfs/dbraw/zinc/17/24/98/571172498.db2.gz PMACTGAWUXNEAP-OQLLNIDSSA-N 1 0 372.468 5.353 50 5 FKBARO OCC[N@H+](Cc1ccccc1)Cc1ccc2ccc3cccc4ccc1c2c34 ZINC000001229246 570495235 /nfs/dbraw/zinc/49/52/35/570495235.db2.gz ZWXHJEZRZRLORM-UHFFFAOYSA-N 1 0 365.476 5.579 50 5 FKBARO CC1(C)CC(=O)c2cc3c4ccccc4ccc3[n+](-c3ccccc3)c2C1 ZINC000001233941 570495734 /nfs/dbraw/zinc/49/57/34/570495734.db2.gz MOMYZQWOCSSKPL-UHFFFAOYSA-N 1 0 352.457 5.425 50 5 FKBARO c1ccc(C[N+]23CCC(CC2)C(=C(c2ccccc2)c2ccccc2)C3)cc1 ZINC000001814105 571197455 /nfs/dbraw/zinc/19/74/55/571197455.db2.gz VZTZXAXVZOQWKG-UHFFFAOYSA-N 1 0 366.528 5.929 50 5 FKBARO CC[N+]1(CC)Cc2c(c(-c3ccccc3)c3cc(Cl)ccc3c2Cl)C1 ZINC000001834402 204020869 /nfs/dbraw/zinc/02/08/69/204020869.db2.gz OHPFTYGRMVQGML-UHFFFAOYSA-N 1 0 371.331 6.684 50 5 FKBARO CC[N+]1(CC)Cc2cc3ccccc3c(-c3cccc4ccccc43)c2C1 ZINC000001899977 210374300 /nfs/dbraw/zinc/37/43/00/210374300.db2.gz BFFPKJOOZRCQKG-UHFFFAOYSA-N 1 0 352.501 6.530 50 5 FKBARO CCCCOC[N+](C)(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000003095061 219486301 /nfs/dbraw/zinc/48/63/01/219486301.db2.gz YUKOXIKLYMRDAH-UHFFFAOYSA-O 1 0 350.567 5.338 50 5 FKBARO c1[nH]c2ccccc2c1CC[NH2+]Cc1c2ccccc2cc2ccccc21 ZINC000003771338 570567666 /nfs/dbraw/zinc/56/76/66/570567666.db2.gz GIQBITZEVPVPMO-UHFFFAOYSA-N 1 0 350.465 5.807 50 5 FKBARO CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC ZINC000003880972 204113186 /nfs/dbraw/zinc/11/31/86/204113186.db2.gz DTIFFPXSSXFQCJ-UHFFFAOYSA-N 1 0 354.687 8.124 50 5 in-vitro FKBARO CC(C)=CCCC1=CC[C@H]([C@@H]2OC[C@H](C[N+]3(C)CCCCC3)O2)[C@H](C)C1 ZINC000004025062 571354131 /nfs/dbraw/zinc/35/41/31/571354131.db2.gz FSCUZZBYWCMCOK-YPIGPJMWSA-N 1 0 362.578 5.077 50 5 FKBARO CC(C)=CCCC1=CC[C@H]([C@@H]2OC[C@H](C[N+]3(C)CCCCC3)O2)[C@@H](C)C1 ZINC000004025063 571354139 /nfs/dbraw/zinc/35/41/39/571354139.db2.gz FSCUZZBYWCMCOK-XXTHSBEZSA-N 1 0 362.578 5.077 50 5 FKBARO COC(=O)CCCCCCCCCC[N+]1(Cc2ccccc2)CCCCC1 ZINC000004184449 204125977 /nfs/dbraw/zinc/12/59/77/204125977.db2.gz UIYKQOAGTJNYOE-UHFFFAOYSA-N 1 0 374.589 5.871 50 5 FKBARO CCC[N+](CCC)(CCC)Cc1cc2c(cc1C)C(C)(C)CCC2(C)C ZINC000004530937 571131136 /nfs/dbraw/zinc/13/11/36/571131136.db2.gz DOBSZEAQRMOUBO-UHFFFAOYSA-N 1 0 358.634 6.891 50 5 FKBARO c1ccc2c(c1)cc1ccccc1c2C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000004536423 207026157 /nfs/dbraw/zinc/02/61/57/207026157.db2.gz KFGPXVCFTXQMLV-RUZDIDTESA-N 1 0 352.481 6.115 50 5 FKBARO c1ccc2c(c1)cc1ccccc1c2C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000004536426 570595470 /nfs/dbraw/zinc/59/54/70/570595470.db2.gz KFGPXVCFTXQMLV-VWLOTQADSA-N 1 0 352.481 6.115 50 5 FKBARO C[N+]1(CCOc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CCCCC1 ZINC000004566344 207029688 /nfs/dbraw/zinc/02/96/88/207029688.db2.gz LERVBFSJUFAUGV-UHFFFAOYSA-N 1 0 354.558 5.164 50 5 FKBARO C[n+]1c(/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)ccc2ccccc21 ZINC000004747295 571230476 /nfs/dbraw/zinc/23/04/76/571230476.db2.gz JFTXMRYTHCWIKJ-OUKQBFOZSA-N 1 0 357.389 5.003 50 5 FKBARO C[C@H](C[C@@H]1OC[C@H](C[N+]2(Cc3ccccc3)CCCCC2)O1)CC(C)(C)C ZINC000004812369 207049311 /nfs/dbraw/zinc/04/93/11/207049311.db2.gz ORHCJMDTXKANRH-AKIFATBCSA-N 1 0 374.589 5.391 50 5 FKBARO C[C@H](C[C@H]1OC[C@H](C[N+]2(Cc3ccccc3)CCCCC2)O1)CC(C)(C)C ZINC000004812371 207049882 /nfs/dbraw/zinc/04/98/82/207049882.db2.gz ORHCJMDTXKANRH-PUHATCMVSA-N 1 0 374.589 5.391 50 5 FKBARO CCOC(=O)C1CC[NH+](Cc2ccc3ccc4cccc5ccc2c3c45)CC1 ZINC000004987422 207069326 /nfs/dbraw/zinc/06/93/26/207069326.db2.gz QOMNWBXNURRXDA-UHFFFAOYSA-N 1 0 371.480 5.359 50 5 FKBARO CCOC(=O)[C@@H]1CCC[N@H+](Cc2ccc3ccc4cccc5ccc2c3c45)C1 ZINC000004988076 570616703 /nfs/dbraw/zinc/61/67/03/570616703.db2.gz NQWJAIPRAHGRDL-OAQYLSRUSA-N 1 0 371.480 5.359 50 5 FKBARO CCOC(=O)[C@H]1CCC[N@H+](Cc2ccc3ccc4cccc5ccc2c3c45)C1 ZINC000004988080 204183421 /nfs/dbraw/zinc/18/34/21/204183421.db2.gz NQWJAIPRAHGRDL-NRFANRHFSA-N 1 0 371.480 5.359 50 5 FKBARO CCOC(=O)[C@@H]1CCCC[N@@H+]1Cc1ccc2ccc3cccc4ccc1c2c34 ZINC000004988687 570616611 /nfs/dbraw/zinc/61/66/11/570616611.db2.gz WHDXTPVDUVYIAH-QFIPXVFZSA-N 1 0 371.480 5.502 50 5 FKBARO CCOC(=O)[C@H]1CCCC[N@@H+]1Cc1ccc2ccc3cccc4ccc1c2c34 ZINC000004988689 570616686 /nfs/dbraw/zinc/61/66/86/570616686.db2.gz WHDXTPVDUVYIAH-JOCHJYFZSA-N 1 0 371.480 5.502 50 5 FKBARO C[C@@H](CCc1ccccc1)[NH2+][C@@H]1CCCc2c3cc([N+](=O)[O-])ccc3[nH]c21 ZINC000005032149 570576620 /nfs/dbraw/zinc/57/66/20/570576620.db2.gz HHKCYPWQJKYAMI-YCRPNKLZSA-N 1 0 363.461 5.064 50 5 FKBARO C[C@H](CCc1ccccc1)[NH2+][C@@H]1CCCc2c3cc([N+](=O)[O-])ccc3[nH]c21 ZINC000005032153 207073279 /nfs/dbraw/zinc/07/32/79/207073279.db2.gz HHKCYPWQJKYAMI-QVKFZJNVSA-N 1 0 363.461 5.064 50 5 FKBARO C[C@@H](CCc1ccccc1)[NH2+][C@H]1CCCc2c3cc([N+](=O)[O-])ccc3[nH]c21 ZINC000005032156 207073382 /nfs/dbraw/zinc/07/33/82/207073382.db2.gz HHKCYPWQJKYAMI-BTYIYWSLSA-N 1 0 363.461 5.064 50 5 FKBARO C[C@H](CCc1ccccc1)[NH2+][C@H]1CCCc2c3cc([N+](=O)[O-])ccc3[nH]c21 ZINC000005032161 207074106 /nfs/dbraw/zinc/07/41/06/207074106.db2.gz HHKCYPWQJKYAMI-VFNWGFHPSA-N 1 0 363.461 5.064 50 5 FKBARO CC[n+]1c(/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)ccc2ccccc21 ZINC000005061783 570580657 /nfs/dbraw/zinc/58/06/57/570580657.db2.gz JAQZGJSFHVSGNA-BUHFOSPRSA-N 1 0 371.416 5.486 50 5 FKBARO Cc1cc(NCCNc2ccc(Cl)cc2)c2ccc3ccccc3c2[nH+]1 ZINC000005796819 207118218 /nfs/dbraw/zinc/11/82/18/207118218.db2.gz VRIVQXBYGZMVEE-UHFFFAOYSA-N 1 0 361.876 5.296 50 5 FKBARO Cc1ccc(NCCNc2cc(C)[nH+]c3c4ccccc4ccc23)c(C)c1 ZINC000005797169 207117735 /nfs/dbraw/zinc/11/77/35/207117735.db2.gz GLBAZZLQWDBECH-UHFFFAOYSA-N 1 0 355.485 5.259 50 5 FKBARO O=c1cc(C[NH2+][C@@H]2CCCc3ccccc32)c2c(ccc3ccccc32)o1 ZINC000008520431 207236337 /nfs/dbraw/zinc/23/63/37/207236337.db2.gz WBEWKOMNXLKCJX-OAQYLSRUSA-N 1 0 355.437 5.113 50 5 FKBARO O=c1cc(C[NH2+][C@H]2CCCc3ccccc32)c2c(ccc3ccccc32)o1 ZINC000008520435 204333814 /nfs/dbraw/zinc/33/38/14/204333814.db2.gz WBEWKOMNXLKCJX-NRFANRHFSA-N 1 0 355.437 5.113 50 5 FKBARO C[C@H](C[C@@H]1OC[C@@H](C[N+]2(Cc3ccccc3)CCCCC2)O1)CC(C)(C)C ZINC000012437275 570745262 /nfs/dbraw/zinc/74/52/62/570745262.db2.gz ORHCJMDTXKANRH-YMPZKCBVSA-N 1 0 374.589 5.391 50 5 FKBARO C[C@H](C[C@H]1OC[C@@H](C[N+]2(Cc3ccccc3)CCCCC2)O1)CC(C)(C)C ZINC000012437277 570745153 /nfs/dbraw/zinc/74/51/53/570745153.db2.gz ORHCJMDTXKANRH-MZYLBHOOSA-N 1 0 374.589 5.391 50 5 FKBARO CC(C)=CCCC1=CC[C@H]([C@@H]2OC[C@@H](C[N+]3(C)CCCCC3)O2)[C@H](C)C1 ZINC000012654830 220016944 /nfs/dbraw/zinc/01/69/44/220016944.db2.gz FSCUZZBYWCMCOK-XBYSBRQOSA-N 1 0 362.578 5.077 50 5 FKBARO CC(C)=CCCC1=CC[C@H]([C@@H]2OC[C@@H](C[N+]3(C)CCCCC3)O2)[C@@H](C)C1 ZINC000012654835 571322578 /nfs/dbraw/zinc/32/25/78/571322578.db2.gz FSCUZZBYWCMCOK-FCJDFRRUSA-N 1 0 362.578 5.077 50 5 FKBARO Fc1ccccc1N1CC[NH+](Cc2c3ccccc3cc3ccccc32)CC1 ZINC000019632857 570896206 /nfs/dbraw/zinc/89/62/06/570896206.db2.gz BNCAEYBIUCTOTA-UHFFFAOYSA-N 1 0 370.471 5.454 50 5 FKBARO Fc1ccc(N2CC[NH+](Cc3c4ccccc4cc4ccccc43)CC2)cc1 ZINC000019633283 570896394 /nfs/dbraw/zinc/89/63/94/570896394.db2.gz BNHGFXGAZROXCS-UHFFFAOYSA-N 1 0 370.471 5.454 50 5 FKBARO c1ccc(N2CC[NH+](Cc3c4ccccc4cc4ccccc43)CC2)cc1 ZINC000019634077 132889749 /nfs/dbraw/zinc/88/97/49/132889749.db2.gz ZGPOTQGSHUTKDB-UHFFFAOYSA-N 1 0 352.481 5.315 50 5 FKBARO c1ccc(CN2CC[NH+](Cc3c4ccccc4cc4ccccc43)CC2)cc1 ZINC000019634629 220279916 /nfs/dbraw/zinc/27/99/16/220279916.db2.gz JFHGGTHPUWXRPM-UHFFFAOYSA-N 1 0 366.508 5.311 50 5 FKBARO C[C@@H]1[C@@H]2CCC[N@@H+]2CCN1Cc1c2ccccc2c(Cl)c2ccccc21 ZINC000019771296 570902807 /nfs/dbraw/zinc/90/28/07/570902807.db2.gz QMVKJKBSFFRFFU-ZHRRBRCNSA-N 1 0 364.920 5.315 50 5 FKBARO C[C@H]1[C@@H]2CCC[N@@H+]2CCN1Cc1c2ccccc2c(Cl)c2ccccc21 ZINC000019771297 263375954 /nfs/dbraw/zinc/37/59/54/263375954.db2.gz QMVKJKBSFFRFFU-AOMKIAJQSA-N 1 0 364.920 5.315 50 5 FKBARO C[C@@H]1[C@H]2CCC[N@@H+]2CCN1Cc1c2ccccc2c(Cl)c2ccccc21 ZINC000019771298 263376157 /nfs/dbraw/zinc/37/61/57/263376157.db2.gz QMVKJKBSFFRFFU-OPAMFIHVSA-N 1 0 364.920 5.315 50 5 FKBARO C[C@H]1[C@H]2CCC[N@@H+]2CCN1Cc1c2ccccc2c(Cl)c2ccccc21 ZINC000019771299 263376946 /nfs/dbraw/zinc/37/69/46/263376946.db2.gz QMVKJKBSFFRFFU-KSFYIVLOSA-N 1 0 364.920 5.315 50 5 FKBARO O=c1cc(C[N@H+]2CC=C(c3ccccc3)CC2)c2c(ccc3ccccc32)o1 ZINC000058160520 205251712 /nfs/dbraw/zinc/25/17/12/205251712.db2.gz YNWHSVCAXPJBFT-UHFFFAOYSA-N 1 0 367.448 5.236 50 5 aggregator FKBARO C[N@H+](Cc1cccc(Cl)c1)Cc1cc(=O)oc2ccc3ccccc3c12 ZINC000058167075 571126624 /nfs/dbraw/zinc/12/66/24/571126624.db2.gz TVZKXSHRBIMPHP-UHFFFAOYSA-N 1 0 363.844 5.232 50 5 FKBARO O=[N+]([O-])c1cc(Cl)ccc1-c1ccc(C[NH2+][C@H]2CCc3ccccc32)o1 ZINC000084581888 571091119 /nfs/dbraw/zinc/09/11/19/571091119.db2.gz FZWQGLOSJRXHOS-SFHVURJKSA-N 1 0 368.820 5.285 50 5 FKBARO O=[N+]([O-])c1cc(Cl)ccc1-c1ccc(C[NH2+][C@@H]2CCc3ccccc32)o1 ZINC000084581889 571090972 /nfs/dbraw/zinc/09/09/72/571090972.db2.gz FZWQGLOSJRXHOS-GOSISDBHSA-N 1 0 368.820 5.285 50 5 FKBARO CCNc1cc2c(cc1C)nc1cc(C)c(NCC)cc1[n+]2-c1ccccc1 ZINC000095918027 570471747 /nfs/dbraw/zinc/47/17/47/570471747.db2.gz RBXPNOCGOPZPQL-UHFFFAOYSA-O 1 0 371.508 5.145 50 5 FKBARO Cc1cc(C)c(-c2c3ccccc3[n+](-c3ccccc3)c3ccccc32)c(C)c1 ZINC000207120973 570956554 /nfs/dbraw/zinc/95/65/54/570956554.db2.gz LPRVPPCEQXHJNY-UHFFFAOYSA-N 1 0 374.507 6.862 50 5 FKBARO Cc1ccc(C2=CN(c3ccc(Br)cc3)[C@H]3CCC[N@+]23C)cc1 ZINC000247640425 524230902 /nfs/dbraw/zinc/23/09/02/524230902.db2.gz GSZXOTBUXHKWBQ-NFBKMPQASA-N 1 0 370.314 5.143 50 5 FKBARO Cc1ccc(C2=CN(c3ccc(Br)cc3)[C@@H]3CCC[N@+]23C)cc1 ZINC000247640429 524230710 /nfs/dbraw/zinc/23/07/10/524230710.db2.gz GSZXOTBUXHKWBQ-NZQKXSOJSA-N 1 0 370.314 5.143 50 5 FKBARO Cc1ccc(C2=CN(c3ccc(Br)cc3)[C@H]3CCC[N@@+]23C)cc1 ZINC000247640433 524230929 /nfs/dbraw/zinc/23/09/29/524230929.db2.gz GSZXOTBUXHKWBQ-OFNKIYASSA-N 1 0 370.314 5.143 50 5 FKBARO Cc1ccc(C2=CN(c3ccc(Br)cc3)[C@@H]3CCC[N@@+]23C)cc1 ZINC000247640437 524231314 /nfs/dbraw/zinc/23/13/14/524231314.db2.gz GSZXOTBUXHKWBQ-REWPJTCUSA-N 1 0 370.314 5.143 50 5 FKBARO CC[C@H](C[N+](CC)(CC)CC)OC(=O)C(c1ccccc1)c1ccccc1 ZINC000670420456 571340890 /nfs/dbraw/zinc/34/08/90/571340890.db2.gz BQOURXDHZGTRQB-JOCHJYFZSA-N 1 0 368.541 5.017 50 5 FKBARO CC[C@@H](C[N+](CC)(CC)CC)OC(=O)C(c1ccccc1)c1ccccc1 ZINC000670420457 571340909 /nfs/dbraw/zinc/34/09/09/571340909.db2.gz BQOURXDHZGTRQB-QFIPXVFZSA-N 1 0 368.541 5.017 50 5 FKBARO