smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCc1ccc(N2CCCCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000013669092 556549743 /nfs/dbraw/zinc/54/97/43/556549743.db2.gz QCIRJJPEXHTMGE-UHFFFAOYSA-N 0 3 439.603 5.165 40 10 IKCBHN CCN(CC)CC1=C(C)C(=NNc2ccc3ccc4cccc5ccc2c3c45)C(=O)C(C)=C1 ZINC000017120783 556668408 /nfs/dbraw/zinc/66/84/08/556668408.db2.gz BEOAEFJVTMETQC-KTMFPKCZSA-N 0 3 435.571 8.164 40 10 IKCBHN Cc1ccc(CN2CCC(C(=O)N[C@@H](C)c3ccc(N4CCC(C)CC4)cc3)CC2)cc1 ZINC000044853988 556671038 /nfs/dbraw/zinc/67/10/38/556671038.db2.gz VCKBACDXKDZVMK-QHCPKHFHSA-N 0 3 433.640 5.321 40 10 IKCBHN C[C@H](NC(=O)[C@@H]1CCCN(Cc2ccc(F)cc2)C1)c1ccc(N2CCC(C)CC2)cc1 ZINC000044853961 556671162 /nfs/dbraw/zinc/67/11/62/556671162.db2.gz YKPVUCYTANCXTD-XUZZJYLKSA-N 0 3 437.603 5.151 40 10 IKCBHN Cc1ccc(CN2CCC(C(=O)N[C@H](C)c3ccc(N4CCC(C)CC4)cc3)CC2)cc1 ZINC000044853990 556671168 /nfs/dbraw/zinc/67/11/68/556671168.db2.gz VCKBACDXKDZVMK-HSZRJFAPSA-N 0 3 433.640 5.321 40 10 IKCBHN C[C@@H](NC(=O)C1CCN(Cc2ccc(F)cc2)CC1)c1ccc(N2CCC(C)CC2)cc1 ZINC000044854028 556671191 /nfs/dbraw/zinc/67/11/91/556671191.db2.gz OJKBFKQKWGSODR-OAQYLSRUSA-N 0 3 437.603 5.151 40 10 IKCBHN CCN(CC)CC1=C(C)C(=NNc2ccc3c4c(cccc42)-c2ccccc2-3)C(=O)C(C)=C1 ZINC000104202401 557321862 /nfs/dbraw/zinc/32/18/62/557321862.db2.gz DNGJPICSACXGJQ-KTMFPKCZSA-N 0 3 435.571 8.067 40 10 IKCBHN CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2Cc2ccccc2Cl)cc1 ZINC000013758407 557388322 /nfs/dbraw/zinc/38/83/22/557388322.db2.gz FHTHNPSINGICMV-DMTNHVFBSA-N 0 3 427.032 6.055 40 10 IKCBHN Cc1ccc(CN2CCC(C(=O)N[C@H](C)c3ccc(N4CCC[C@H](C)C4)cc3)CC2)cc1 ZINC000044854945 569260372 /nfs/dbraw/zinc/26/03/72/569260372.db2.gz LUXDYRFUQGLUPX-XZOQPEGZSA-N 0 3 433.640 5.321 40 10 IKCBHN C[C@H](NC(=O)[C@@H]1CCCN(Cc2ccc(F)cc2)C1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000260511505 569281184 /nfs/dbraw/zinc/28/11/84/569281184.db2.gz QIQAOSIZJUZDNE-ZFGGDYGUSA-N 0 3 437.603 5.151 40 10 IKCBHN CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2Cc2ccccc2Cl)cc1 ZINC000057316913 569284457 /nfs/dbraw/zinc/28/44/57/569284457.db2.gz FHTHNPSINGICMV-RNXOBYDBSA-N 0 3 427.032 6.055 40 10 IKCBHN Cc1nn(-c2ccc(C)c(Cl)c2)c(C)c1[C@@H]1C=C[C@@H](NCc2ccc(N(C)C)cc2)C1 ZINC000008624009 291410055 /nfs/dbraw/zinc/41/00/55/291410055.db2.gz YHRLGJAHMJBNBH-FGZHOGPDSA-N 0 3 435.015 5.719 40 10 biogenic,in-vitro IKCBHN Nc1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc43)cc2)cc1 ZINC000005008936 556027743 /nfs/dbraw/zinc/02/77/43/556027743.db2.gz VJNNPHQBMGZVQG-UHFFFAOYSA-N 0 3 440.528 5.515 40 10 IKCBHN Cc1cccc(CN2CCC(C(=O)N[C@@H](C)c3ccc(N4CCC(C)CC4)cc3)CC2)c1 ZINC000044853984 556671043 /nfs/dbraw/zinc/67/10/43/556671043.db2.gz MJVYCLIGOHETBB-QHCPKHFHSA-N 0 3 433.640 5.321 40 10 IKCBHN C[C@@H](NC(=O)C1CCN(Cc2ccc(F)cc2)CC1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000044854964 556671300 /nfs/dbraw/zinc/67/13/00/556671300.db2.gz YPSJRFBGBPZYTA-NHCUHLMSSA-N 0 3 437.603 5.151 40 10 IKCBHN C[C@@H](NC(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000260511499 569281189 /nfs/dbraw/zinc/28/11/89/569281189.db2.gz QIQAOSIZJUZDNE-LGVFNWMJSA-N 0 3 437.603 5.151 40 10 IKCBHN CCN(CC)CC1=C(C)C(=NNc2ccc3c(c2)c2ccccc2n3CC)C(=O)C(C)=C1 ZINC000005390016 556049533 /nfs/dbraw/zinc/04/95/33/556049533.db2.gz JJSLUFHSPFTKPE-ZQHSETAFSA-N 0 3 428.580 7.394 40 10 IKCBHN C[C@@H](NC(=O)c1ccc(CN2CCC(C)CC2)cc1)c1ccc(N2CCC(C)CC2)cc1 ZINC000044854084 556671339 /nfs/dbraw/zinc/67/13/39/556671339.db2.gz HGXJKLWLECKGLW-HSZRJFAPSA-N 0 3 433.640 5.646 40 10 IKCBHN C[C@H](NC(=O)c1ccc(CN2CCC(C)CC2)cc1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000219235249 557232405 /nfs/dbraw/zinc/23/24/05/557232405.db2.gz SUSLUMYUGIEJDS-PKTZIBPZSA-N 0 3 433.640 5.646 40 10 IKCBHN CCN(CC)CC1=C(C)C(=NNc2ccc3c(c2)c2ccccc2n3CC)C(=O)C(C)=C1 ZINC000104202363 557322037 /nfs/dbraw/zinc/32/20/37/557322037.db2.gz JJSLUFHSPFTKPE-ZIADKAODSA-N 0 3 428.580 7.394 40 10 IKCBHN C[C@H](NC(=O)c1ccc(CN2CCC(C)CC2)cc1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000044854990 569260366 /nfs/dbraw/zinc/26/03/66/569260366.db2.gz SUSLUMYUGIEJDS-GOTSBHOMSA-N 0 3 433.640 5.646 40 10 IKCBHN CCN(CC)CC1=C(C)C(=NNc2ccc3c4c(cccc42)-c2ccccc2-3)C(=O)C(C)=C1 ZINC000005573690 556059797 /nfs/dbraw/zinc/05/97/97/556059797.db2.gz DNGJPICSACXGJQ-NVQSTNCTSA-N 0 3 435.571 8.067 40 10 IKCBHN Cc1cccc(CN2CCC(C(=O)N[C@H](C)c3ccc(N4CCC(C)CC4)cc3)CC2)c1 ZINC000044853986 556671030 /nfs/dbraw/zinc/67/10/30/556671030.db2.gz MJVYCLIGOHETBB-HSZRJFAPSA-N 0 3 433.640 5.321 40 10 IKCBHN C[C@@H](NC(=O)[C@@H]1CCCN(Cc2ccc(F)cc2)C1)c1ccc(N2CCC(C)CC2)cc1 ZINC000044853959 556671092 /nfs/dbraw/zinc/67/10/92/556671092.db2.gz YKPVUCYTANCXTD-ZJSXRUAMSA-N 0 3 437.603 5.151 40 10 IKCBHN C[C@H](NC(=O)C1CCN(Cc2ccc(F)cc2)CC1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000219425651 557244649 /nfs/dbraw/zinc/24/46/49/557244649.db2.gz YPSJRFBGBPZYTA-RTWAWAEBSA-N 0 3 437.603 5.151 40 10 IKCBHN COc1ccc(/C=C2\SC(=S)N(CN(C3CCCCC3)C3CCCCC3)C2=O)cc1 ZINC000059475378 557824662 /nfs/dbraw/zinc/82/46/62/557824662.db2.gz ZFZIHIWGEFJGMT-JWGURIENSA-N 0 3 444.666 5.821 40 10 IKCBHN C[C@H](NC(=O)C1CCN(Cc2ccc(F)cc2)CC1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260578987 569281410 /nfs/dbraw/zinc/28/14/10/569281410.db2.gz YPSJRFBGBPZYTA-SFTDATJTSA-N 0 3 437.603 5.151 40 10 IKCBHN COc1ccc(CN2CCCCC[C@H]2c2cc(-c3ccc(OC)c(OC)c3)on2)c(O)c1 ZINC000012185670 524025302 /nfs/dbraw/zinc/02/53/02/524025302.db2.gz CKIJEHLVGTZKTO-NRFANRHFSA-N 0 3 438.524 5.190 40 10 IKCBHN C[C@H](NC(=O)c1ccc(CN2CCC(C)CC2)cc1)c1ccc(N2CCC(C)CC2)cc1 ZINC000044854082 556671368 /nfs/dbraw/zinc/67/13/68/556671368.db2.gz HGXJKLWLECKGLW-QHCPKHFHSA-N 0 3 433.640 5.646 40 10 IKCBHN CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2Cc2ccccc2Cl)cc1 ZINC000013758404 557388333 /nfs/dbraw/zinc/38/83/33/557388333.db2.gz FHTHNPSINGICMV-AYRHNUGRSA-N 0 3 427.032 6.055 40 10 IKCBHN C[C@@H](NC(=O)c1ccc(CN2CCC(C)CC2)cc1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000044854991 569260377 /nfs/dbraw/zinc/26/03/77/569260377.db2.gz SUSLUMYUGIEJDS-XZOQPEGZSA-N 0 3 433.640 5.646 40 10 IKCBHN Cc1ccc(CN2CCC(C(=O)N[C@@H](C)c3ccc(N4CCC[C@H](C)C4)cc3)CC2)cc1 ZINC000044854944 569260406 /nfs/dbraw/zinc/26/04/06/569260406.db2.gz LUXDYRFUQGLUPX-GOTSBHOMSA-N 0 3 433.640 5.321 40 10 IKCBHN CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2Cc2ccccc2Cl)cc1 ZINC000057316917 569284420 /nfs/dbraw/zinc/28/44/20/569284420.db2.gz FHTHNPSINGICMV-AFESJLNVSA-N 0 3 427.032 6.055 40 10 IKCBHN CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)c(OC)c1 ZINC000004773063 556011261 /nfs/dbraw/zinc/01/12/61/556011261.db2.gz VIUFFRIXTDUOPP-UHFFFAOYSA-N 0 3 435.549 5.682 40 10 IKCBHN CCN(CC)CC1=C(C)C(=NNc2ccc3ccc4cccc5ccc2c3c45)C(=O)C(C)=C1 ZINC000005641758 556061431 /nfs/dbraw/zinc/06/14/31/556061431.db2.gz BEOAEFJVTMETQC-NVQSTNCTSA-N 0 3 435.571 8.164 40 10 IKCBHN Cc1ccc(CN2CCC(C(=O)N[C@H](C)c3ccc(N4CCC[C@@H](C)C4)cc3)CC2)cc1 ZINC000219408418 557243102 /nfs/dbraw/zinc/24/31/02/557243102.db2.gz LUXDYRFUQGLUPX-DHIUTWEWSA-N 0 3 433.640 5.321 40 10 IKCBHN CCN(CC)c1ccc(CN2CCC3(CC2)Nc2cc(OC)ccc2-n2cccc23)cc1 ZINC000057719967 568909119 /nfs/dbraw/zinc/90/91/19/568909119.db2.gz HROMLWMBWRQNBT-UHFFFAOYSA-N 0 3 430.596 5.249 40 10 IKCBHN C[C@@H](NC(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1)c1ccc(N2CCC(C)CC2)cc1 ZINC000044853963 569260325 /nfs/dbraw/zinc/26/03/25/569260325.db2.gz YKPVUCYTANCXTD-QPPBQGQZSA-N 0 3 437.603 5.151 40 10 IKCBHN Cc1cc(-c2cnc(C(C)(C)C)nc2C2CCN(Cc3ccc(N(C)C)cc3)CC2)on1 ZINC000257216908 569276039 /nfs/dbraw/zinc/27/60/39/569276039.db2.gz CWQHEKNSMPDYIL-UHFFFAOYSA-N 0 3 433.600 5.183 40 10 IKCBHN C[C@H](NC(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000260511486 569281141 /nfs/dbraw/zinc/28/11/41/569281141.db2.gz QIQAOSIZJUZDNE-DPLHUUCSSA-N 0 3 437.603 5.151 40 10 IKCBHN COc1ccc(CN2CCCCC[C@@H]2c2cc(-c3ccc(OC)c(OC)c3)on2)c(O)c1 ZINC000012185667 524025336 /nfs/dbraw/zinc/02/53/36/524025336.db2.gz CKIJEHLVGTZKTO-OAQYLSRUSA-N 0 3 438.524 5.190 40 10 IKCBHN C[C@H](NC(=O)C1CCN(Cc2ccc(F)cc2)CC1)c1ccc(N2CCC(C)CC2)cc1 ZINC000044854030 556671021 /nfs/dbraw/zinc/67/10/21/556671021.db2.gz OJKBFKQKWGSODR-NRFANRHFSA-N 0 3 437.603 5.151 40 10 IKCBHN C[C@@H](NC(=O)[C@@H]1CCCN(Cc2ccc(F)cc2)C1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000044854934 556671257 /nfs/dbraw/zinc/67/12/57/556671257.db2.gz QIQAOSIZJUZDNE-PQNGQFLHSA-N 0 3 437.603 5.151 40 10 IKCBHN Cc1cc(CN(CCCn2ccnc2)Cc2cccc(F)c2)c(C)n1-c1ccc(C)cn1 ZINC000019216204 556711850 /nfs/dbraw/zinc/71/18/50/556711850.db2.gz MCZJVDZHFKBCDE-UHFFFAOYSA-N 0 3 431.559 5.226 40 10 IKCBHN Cc1cc(CN(CCCn2ccnc2)Cc2cccc(F)c2)c(C)n1-c1ncccc1C ZINC000019237887 556722818 /nfs/dbraw/zinc/72/28/18/556722818.db2.gz RLFVUZRYLKTQIL-UHFFFAOYSA-N 0 3 431.559 5.226 40 10 IKCBHN C[C@@H](NC(=O)c1ccc(CN2CCC(C)CC2)cc1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000219235169 557232514 /nfs/dbraw/zinc/23/25/14/557232514.db2.gz SUSLUMYUGIEJDS-DHIUTWEWSA-N 0 3 433.640 5.646 40 10 IKCBHN Cc1ccc(CN2CCC(C(=O)N[C@@H](C)c3ccc(N4CCC[C@@H](C)C4)cc3)CC2)cc1 ZINC000219408333 557243122 /nfs/dbraw/zinc/24/31/22/557243122.db2.gz LUXDYRFUQGLUPX-PKTZIBPZSA-N 0 3 433.640 5.321 40 10 IKCBHN Cc1cccc(CN2CCC(C(=O)N[C@H](C)c3ccc(N4CCC[C@@H](C)C4)cc3)CC2)c1 ZINC000219406670 557243153 /nfs/dbraw/zinc/24/31/53/557243153.db2.gz VDXLHKJWRIYRCC-DHIUTWEWSA-N 0 3 433.640 5.321 40 10 IKCBHN CCN(CC)c1ccc(CNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1 ZINC000224036170 557549372 /nfs/dbraw/zinc/54/93/72/557549372.db2.gz WAHDZLVXTGNKNX-UHFFFAOYSA-N 0 3 427.592 5.021 40 10 IKCBHN O=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1CN(C1CCCCC1)C1CCCCC1 ZINC000059474355 557824272 /nfs/dbraw/zinc/82/42/72/557824272.db2.gz KKMZXCXQNCQKGV-QNGOZBTKSA-N 0 3 449.085 6.466 40 10 IKCBHN C[C@@H](NC(=O)C1CCN(Cc2ccc(F)cc2)CC1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000044854965 569260333 /nfs/dbraw/zinc/26/03/33/569260333.db2.gz YPSJRFBGBPZYTA-LEWJYISDSA-N 0 3 437.603 5.151 40 10 IKCBHN Cc1cccc(CN2CCC(C(=O)N[C@@H](C)c3ccc(N4CCC[C@H](C)C4)cc3)CC2)c1 ZINC000044854942 569260425 /nfs/dbraw/zinc/26/04/25/569260425.db2.gz VDXLHKJWRIYRCC-GOTSBHOMSA-N 0 3 433.640 5.321 40 10 IKCBHN CC/C(=C(\CC)c1ccc([O-])c(C[NH+](CC)CC)c1)c1ccc([O-])c(C[NH+](CC)CC)c1 ZINC000001666040 555708539 /nfs/dbraw/zinc/70/85/39/555708539.db2.gz QFNJFVBKASKGEU-QPLCGJKRSA-N 0 3 438.656 6.512 40 10 IKCBHN COc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]Cc4ccccc4[O-])C=C3C)nc2c1 ZINC000072320961 556709844 /nfs/dbraw/zinc/70/98/44/556709844.db2.gz NEKFVUNFQVQGOG-FUDKSRODSA-N 0 3 433.596 5.464 40 10 biogenic,in-vitro IKCBHN Cc1cccc(CN2CCC(C(=O)N[C@@H](C)c3ccc(N4CCC[C@@H](C)C4)cc3)CC2)c1 ZINC000219406590 557243064 /nfs/dbraw/zinc/24/30/64/557243064.db2.gz VDXLHKJWRIYRCC-PKTZIBPZSA-N 0 3 433.640 5.321 40 10 IKCBHN Cc1cccc(CN2CCC(C(=O)N[C@H](C)c3ccc(N4CCC[C@H](C)C4)cc3)CC2)c1 ZINC000044854943 569260341 /nfs/dbraw/zinc/26/03/41/569260341.db2.gz VDXLHKJWRIYRCC-XZOQPEGZSA-N 0 3 433.640 5.321 40 10 IKCBHN C[C@H](NC(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1)c1ccc(N2CCC(C)CC2)cc1 ZINC000044853965 569260347 /nfs/dbraw/zinc/26/03/47/569260347.db2.gz YKPVUCYTANCXTD-URXFXBBRSA-N 0 3 437.603 5.151 40 10 IKCBHN