smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CC(=O)NCCNC(=O)C[N@H+](C)C1CCCCCC1)C1CCCCCC1 ZINC000009500475 204314231 /nfs/dbraw/zinc/31/42/31/204314231.db2.gz XWUIKBRUEXKAQR-UHFFFAOYSA-N 1 3 394.604 2.528 10 0 GFAEHO CN(CC(=O)NCCNC(=O)C[N@@H+](C)C1CCCCCC1)C1CCCCCC1 ZINC000009500475 204314232 /nfs/dbraw/zinc/31/42/32/204314232.db2.gz XWUIKBRUEXKAQR-UHFFFAOYSA-N 1 3 394.604 2.528 10 0 GFAEHO C[C@H](O)C[NH+]1CCC(CN(C)Cc2cnc3ccc(Br)cn23)CC1 ZINC000179515219 552194932 /nfs/dbraw/zinc/19/49/32/552194932.db2.gz YHDNFSRPZBEUJQ-AWEZNQCLSA-N 1 3 395.345 2.621 10 0 GFAEHO Cc1cc(Br)cc(C[N@@H+](C)CC2CC[NH+](C[C@@H](C)O)CC2)c1[O-] ZINC000180093827 655321850 /nfs/dbraw/zinc/32/18/50/655321850.db2.gz JUNKKXAGYUHMFK-CQSZACIVSA-N 1 3 385.346 2.988 10 0 GFAEHO Cc1cc(Br)cc(C[N@H+](C)CC2CC[NH+](C[C@@H](C)O)CC2)c1[O-] ZINC000180093827 655321851 /nfs/dbraw/zinc/32/18/51/655321851.db2.gz JUNKKXAGYUHMFK-CQSZACIVSA-N 1 3 385.346 2.988 10 0 GFAEHO CN(CCc1ccccc1)C1(C(=O)N2CCC(C[NH3+])CC2)Cc2ccccc2C1 ZINC000072169590 570877604 /nfs/dbraw/zinc/87/76/04/570877604.db2.gz IDNNDIXTDAFTRC-UHFFFAOYSA-N 1 3 391.559 2.896 10 0 GFAEHO C[C@@H](O)C[NH+]1CCC(CN(C)Cc2cnc3ccc(Br)cn23)CC1 ZINC000179515291 552195653 /nfs/dbraw/zinc/19/56/53/552195653.db2.gz YHDNFSRPZBEUJQ-CQSZACIVSA-N 1 3 395.345 2.621 10 0 GFAEHO CSCC[NH2+]Cc1ccc(OC[C@@H](O)CN2CCc3ccccc3C2)cc1 ZINC000023367757 207274465 /nfs/dbraw/zinc/27/44/65/207274465.db2.gz OTQYEJASITUZIB-NRFANRHFSA-N 1 3 386.561 2.937 10 0 GFAEHO CCCN1CCC([N@H+](C)C[C@H](O)COc2cccc(Br)c2)CC1 ZINC000171940584 551666942 /nfs/dbraw/zinc/66/69/42/551666942.db2.gz FFFTXIWXHLQHSU-KRWDZBQOSA-N 1 3 385.346 2.995 10 0 GFAEHO CCCN1CCC([N@@H+](C)C[C@H](O)COc2cccc(Br)c2)CC1 ZINC000171940584 551666945 /nfs/dbraw/zinc/66/69/45/551666945.db2.gz FFFTXIWXHLQHSU-KRWDZBQOSA-N 1 3 385.346 2.995 10 0 GFAEHO C[N@@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1ccccn1)CC3 ZINC000096087684 211300676 /nfs/dbraw/zinc/30/06/76/211300676.db2.gz UEMRNHPKWLYXRA-NZQKXSOJSA-N 1 3 382.552 2.628 10 0 GFAEHO C[N@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(Cc1ccccn1)CC3 ZINC000096087684 211300678 /nfs/dbraw/zinc/30/06/78/211300678.db2.gz UEMRNHPKWLYXRA-NZQKXSOJSA-N 1 3 382.552 2.628 10 0 GFAEHO COc1c(Br)cccc1CN(C)CC1CC[NH+](C[C@H](C)O)CC1 ZINC000186942741 552402184 /nfs/dbraw/zinc/40/21/84/552402184.db2.gz LRNUDPBKLOUTCH-AWEZNQCLSA-N 1 3 385.346 2.982 10 0 GFAEHO c1ccc(C[N@@H+]2CC[C@@H](Nc3nc(-c4ccccn4)nc4c3CCNC4)C2)cc1 ZINC000072128358 211070934 /nfs/dbraw/zinc/07/09/34/211070934.db2.gz YNIJMORJDXJLQQ-GOSISDBHSA-N 1 3 386.503 2.871 10 0 GFAEHO c1ccc(C[N@H+]2CC[C@@H](Nc3nc(-c4ccccn4)nc4c3CCNC4)C2)cc1 ZINC000072128358 211070938 /nfs/dbraw/zinc/07/09/38/211070938.db2.gz YNIJMORJDXJLQQ-GOSISDBHSA-N 1 3 386.503 2.871 10 0 GFAEHO COc1c(Br)cccc1CN(C)CC1CC[NH+](C[C@@H](C)O)CC1 ZINC000186942760 552402358 /nfs/dbraw/zinc/40/23/58/552402358.db2.gz LRNUDPBKLOUTCH-CQSZACIVSA-N 1 3 385.346 2.982 10 0 GFAEHO COCC[N@H+](C)Cc1ccc(OC[C@H](O)CN2CCc3ccccc3C2)cc1 ZINC000011844493 221132089 /nfs/dbraw/zinc/13/20/89/221132089.db2.gz BZQIZCOULPVEJG-JOCHJYFZSA-N 1 3 384.520 2.563 10 0 GFAEHO COCC[N@@H+](C)Cc1ccc(OC[C@H](O)CN2CCc3ccccc3C2)cc1 ZINC000011844493 221132091 /nfs/dbraw/zinc/13/20/91/221132091.db2.gz BZQIZCOULPVEJG-JOCHJYFZSA-N 1 3 384.520 2.563 10 0 GFAEHO c1ccc(CN2CCN3CCN(Cc4ccccc4)CCN(CC2)CC3)cc1 ZINC000019365735 212149477 /nfs/dbraw/zinc/14/94/77/212149477.db2.gz UCEDWWORPBBYIP-UHFFFAOYSA-N 1 3 378.564 2.622 10 0 GFAEHO c1ccc(CN2CCN3CCN(CC2)CC[NH+](Cc2ccccc2)CC3)cc1 ZINC000019365735 212149479 /nfs/dbraw/zinc/14/94/79/212149479.db2.gz UCEDWWORPBBYIP-UHFFFAOYSA-N 1 3 378.564 2.622 10 0 GFAEHO CSCC[NH2+]Cc1cccc(OC[C@H](O)CN2CCc3ccccc3C2)c1 ZINC000014958343 221321041 /nfs/dbraw/zinc/32/10/41/221321041.db2.gz HUNRWHZOGRFMOE-OAQYLSRUSA-N 1 3 386.561 2.937 10 0 GFAEHO c1ccc(C[N@@H+]2CC[C@H](Nc3nc(-c4ccccn4)nc4c3CCNC4)C2)cc1 ZINC000072128357 222209639 /nfs/dbraw/zinc/20/96/39/222209639.db2.gz YNIJMORJDXJLQQ-SFHVURJKSA-N 1 3 386.503 2.871 10 0 GFAEHO c1ccc(C[N@H+]2CC[C@H](Nc3nc(-c4ccccn4)nc4c3CCNC4)C2)cc1 ZINC000072128357 222209641 /nfs/dbraw/zinc/20/96/41/222209641.db2.gz YNIJMORJDXJLQQ-SFHVURJKSA-N 1 3 386.503 2.871 10 0 GFAEHO CN(C)CCNC(=O)CCC1CC[NH+](Cc2ccc(-n3cccn3)cc2)CC1 ZINC000012457391 221197975 /nfs/dbraw/zinc/19/79/75/221197975.db2.gz XWKRMLFYVJDHTJ-UHFFFAOYSA-N 1 3 383.540 2.542 10 0 GFAEHO CSCCC[NH+]1CCC(N2CCC[C@@H](C(=O)NCc3ccccn3)C2)CC1 ZINC000011843808 221132018 /nfs/dbraw/zinc/13/20/18/221132018.db2.gz KNGUHZSVEWZFAA-GOSISDBHSA-N 1 3 390.597 2.627 10 0 GFAEHO Cc1cc(Br)cc(C[N@@H+](C)CC2CC[NH+](C[C@H](C)O)CC2)c1[O-] ZINC000180093844 655321840 /nfs/dbraw/zinc/32/18/40/655321840.db2.gz JUNKKXAGYUHMFK-AWEZNQCLSA-N 1 3 385.346 2.988 10 0 GFAEHO Cc1cc(Br)cc(C[N@H+](C)CC2CC[NH+](C[C@H](C)O)CC2)c1[O-] ZINC000180093844 655321841 /nfs/dbraw/zinc/32/18/41/655321841.db2.gz JUNKKXAGYUHMFK-AWEZNQCLSA-N 1 3 385.346 2.988 10 0 GFAEHO C[N@H+](C[C@@H](O)COc1ccccc1CNCCc1c[nH]cn1)C1CCCCC1 ZINC000011935574 221138431 /nfs/dbraw/zinc/13/84/31/221138431.db2.gz GQEITRZCGSXUMW-OAQYLSRUSA-N 1 3 386.540 2.746 10 0 GFAEHO C[N@@H+](C[C@@H](O)COc1ccccc1CNCCc1c[nH]cn1)C1CCCCC1 ZINC000011935574 221138434 /nfs/dbraw/zinc/13/84/34/221138434.db2.gz GQEITRZCGSXUMW-OAQYLSRUSA-N 1 3 386.540 2.746 10 0 GFAEHO O[C@H](COc1cccc(CNCCOc2cccnc2)c1)C[NH+]1CCCCCC1 ZINC000012318426 204395251 /nfs/dbraw/zinc/39/52/51/204395251.db2.gz XTBCYYZGHYEEHG-NRFANRHFSA-N 1 3 399.535 2.866 10 0 GFAEHO [NH3+]CCc1cc(=O)[nH]c(-c2ccc(CN3CCC[C@@H](C(F)(F)F)C3)cc2)n1 ZINC000039489982 205042339 /nfs/dbraw/zinc/04/23/39/205042339.db2.gz DFKOXSIKDWDMKN-OAHLLOKOSA-N 1 3 380.414 2.712 10 0 GFAEHO O=C(NCCCN1CCc2ccccc2C1)C1CCN(c2cc[nH+]cc2)CC1 ZINC000046149868 570213376 /nfs/dbraw/zinc/21/33/76/570213376.db2.gz WOJGJRYLRWNOHI-UHFFFAOYSA-N 1 3 378.520 2.863 10 0 GFAEHO CN(Cc1ccccc1)C[C@H](O)COc1ccc(C[NH2+]C2CCOCC2)cc1 ZINC000020785569 207215743 /nfs/dbraw/zinc/21/57/43/207215743.db2.gz WOXNEAPNLCYWLM-QFIPXVFZSA-N 1 3 384.520 2.827 10 0 GFAEHO COc1cc(CNCc2cccc(F)c2)ccc1OC[C@H](O)C[NH+]1CCCC1 ZINC000012586688 206918584 /nfs/dbraw/zinc/91/85/84/206918584.db2.gz WFURRSYOLFMFSE-HXUWFJFHSA-N 1 3 388.483 2.960 10 0 GFAEHO C[C@H](O)C[NH+]1CCC(CN(C)Cc2cc(Br)cc3c2OCC3)CC1 ZINC000153868053 551462119 /nfs/dbraw/zinc/46/21/19/551462119.db2.gz SLVSOZXIOPNTGP-AWEZNQCLSA-N 1 3 397.357 2.909 10 0 GFAEHO CN(Cc1ccccc1)C[C@@H](O)COc1ccc(C[NH2+]C2CCOCC2)cc1 ZINC000020785565 207215120 /nfs/dbraw/zinc/21/51/20/207215120.db2.gz WOXNEAPNLCYWLM-JOCHJYFZSA-N 1 3 384.520 2.827 10 0 GFAEHO C[C@@H](O)C[NH+]1CCC(CN(C)Cc2nc3ccc(Br)cc3[nH]2)CC1 ZINC000184967695 552349648 /nfs/dbraw/zinc/34/96/48/552349648.db2.gz TZCTYYXVABCTAQ-CYBMUJFWSA-N 1 3 395.345 2.850 10 0 GFAEHO Cc1c([C@H]2[C@H](C[NH2+]C3CCN(C4CCCCC4)CC3)CC(=O)N2C)cnn1C ZINC000328630069 206234834 /nfs/dbraw/zinc/23/48/34/206234834.db2.gz PMBQCQFTMAHGRK-HTAPYJJXSA-N 1 3 387.572 2.635 10 0 GFAEHO Cc1c([C@H]2[C@H](CNC3CC[NH+](C4CCCCC4)CC3)CC(=O)N2C)cnn1C ZINC000328630069 206234838 /nfs/dbraw/zinc/23/48/38/206234838.db2.gz PMBQCQFTMAHGRK-HTAPYJJXSA-N 1 3 387.572 2.635 10 0 GFAEHO C[C@H](O)C[NH+]1CCC(CN(C)Cc2nc3ccc(Br)cc3[nH]2)CC1 ZINC000184967679 552349572 /nfs/dbraw/zinc/34/95/72/552349572.db2.gz TZCTYYXVABCTAQ-ZDUSSCGKSA-N 1 3 395.345 2.850 10 0 GFAEHO Cc1ccc(-n2ncc(C(=O)NCCN3CCCCC3)c2C2CC[NH2+]CC2)cc1 ZINC000006943289 570715562 /nfs/dbraw/zinc/71/55/62/570715562.db2.gz IOHCVFSWGQXKHY-UHFFFAOYSA-N 1 3 395.551 2.863 10 0 GFAEHO O=C(CCc1cc2n(n1)CCC[NH2+]C2)Nc1cccc(CN2CCCCC2)c1 ZINC000072421064 211115739 /nfs/dbraw/zinc/11/57/39/211115739.db2.gz LDTUTWFWUKRRAL-UHFFFAOYSA-N 1 3 381.524 2.934 10 0 GFAEHO COc1cc(C[NH2+]C2Cc3ccccc3C2)ccc1OC[C@@H](O)CN1CCCC1 ZINC000011838702 221131381 /nfs/dbraw/zinc/13/13/81/221131381.db2.gz YJGFOGAMXPXCEU-QFIPXVFZSA-N 1 3 396.531 2.788 10 0 GFAEHO CCCN1CCC([N@H+](C)C[C@@H](O)COc2cccc(Br)c2)CC1 ZINC000171940588 551666631 /nfs/dbraw/zinc/66/66/31/551666631.db2.gz FFFTXIWXHLQHSU-QGZVFWFLSA-N 1 3 385.346 2.995 10 0 GFAEHO CCCN1CCC([N@@H+](C)C[C@@H](O)COc2cccc(Br)c2)CC1 ZINC000171940588 551666632 /nfs/dbraw/zinc/66/66/32/551666632.db2.gz FFFTXIWXHLQHSU-QGZVFWFLSA-N 1 3 385.346 2.995 10 0 GFAEHO O[C@@H](COc1cccc(Br)c1)CN1CCC(C[NH+]2CCCC2)CC1 ZINC000047972304 551155317 /nfs/dbraw/zinc/15/53/17/551155317.db2.gz BNCJDFFCCDBNTR-GOSISDBHSA-N 1 3 397.357 2.997 10 0 GFAEHO COc1cc(Br)ccc1CN(C)CC1CC[NH+](C[C@@H](C)O)CC1 ZINC000182176268 552277671 /nfs/dbraw/zinc/27/76/71/552277671.db2.gz KNZMFMFKZDKGLG-CQSZACIVSA-N 1 3 385.346 2.982 10 0 GFAEHO C[C@@H](O)C[NH+]1CCC(CN(C)Cc2cc(Br)cc3c2OCC3)CC1 ZINC000153868150 551462267 /nfs/dbraw/zinc/46/22/67/551462267.db2.gz SLVSOZXIOPNTGP-CQSZACIVSA-N 1 3 397.357 2.909 10 0 GFAEHO COc1ccc(C[NH2+]CCCc2cccnc2)cc1OC[C@H](O)CN1CCCC1 ZINC000012318487 221181082 /nfs/dbraw/zinc/18/10/82/221181082.db2.gz YMLNCVYLNUTRNC-OAQYLSRUSA-N 1 3 399.535 2.648 10 0 GFAEHO O[C@H](COc1cccc(Br)c1)CN1CCC(C[NH+]2CCCC2)CC1 ZINC000047972307 551155356 /nfs/dbraw/zinc/15/53/56/551155356.db2.gz BNCJDFFCCDBNTR-SFHVURJKSA-N 1 3 397.357 2.997 10 0 GFAEHO COc1cc(Br)ccc1CN(C)CC1CC[NH+](C[C@H](C)O)CC1 ZINC000182176247 552277621 /nfs/dbraw/zinc/27/76/21/552277621.db2.gz KNZMFMFKZDKGLG-AWEZNQCLSA-N 1 3 385.346 2.982 10 0 GFAEHO CCOc1cccc([C@H]2N[C@](CO)(Cc3ccc(O)cc3)[C@H]3C[N@H+](C)C[C@H]32)c1 ZINC000065488816 222131818 /nfs/dbraw/zinc/13/18/18/222131818.db2.gz RYNOTAPGZXJFKC-ACESQOTJSA-N 1 3 382.504 2.587 10 0 GFAEHO CCOc1cccc([C@H]2N[C@](CO)(Cc3ccc(O)cc3)[C@H]3C[N@@H+](C)C[C@H]32)c1 ZINC000065488816 222131822 /nfs/dbraw/zinc/13/18/22/222131822.db2.gz RYNOTAPGZXJFKC-ACESQOTJSA-N 1 3 382.504 2.587 10 0 GFAEHO