smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC1(O)[C@@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]1C ZINC000001299189 560556693 /nfs/dbraw/zinc/55/66/93/560556693.db2.gz KSIZUTVDJYRPBL-KDTOMHBFSA-N 0 3 409.618 5.008 40 10 HKCBHN CC(C)(C)c1ccc([O-])c(C[N@@H+](Cc2cc(C(C)(C)C)ccc2O)C2CCCCC2)c1 ZINC000001679626 557280210 /nfs/dbraw/zinc/28/02/10/557280210.db2.gz KLGRWWNBLUHQPB-UHFFFAOYSA-N 0 3 423.641 7.028 40 10 in-vitro HKCBHN CC(C)(C)c1ccc([O-])c(C[N@H+](Cc2cc(C(C)(C)C)ccc2O)C2CCCCC2)c1 ZINC000001679626 557280212 /nfs/dbraw/zinc/28/02/12/557280212.db2.gz KLGRWWNBLUHQPB-UHFFFAOYSA-N 0 3 423.641 7.028 40 10 in-vitro HKCBHN CC(C)(C)c1ccc(O)c(C[N@H+](Cc2c([O-])ccc3ccccc32)C2CCCCC2)c1 ZINC000001681078 557280435 /nfs/dbraw/zinc/28/04/35/557280435.db2.gz DCXFQOGCYSVVMB-UHFFFAOYSA-N 0 3 417.593 6.883 40 10 in-vitro HKCBHN CC(C)(C)c1ccc(O)c(C[N@@H+](Cc2c([O-])ccc3ccccc32)C2CCCCC2)c1 ZINC000001681078 557280438 /nfs/dbraw/zinc/28/04/38/557280438.db2.gz DCXFQOGCYSVVMB-UHFFFAOYSA-N 0 3 417.593 6.883 40 10 in-vitro HKCBHN CCCC1(O)[C@H](C)[C@@H](c2ccc(N(C)C)cc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]1C ZINC000002303877 560559488 /nfs/dbraw/zinc/55/94/88/560559488.db2.gz KSIZUTVDJYRPBL-NWDWJUPMSA-N 0 3 409.618 5.008 40 10 HKCBHN CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2Cc2ccccc2F)cc1 ZINC000002426225 560559989 /nfs/dbraw/zinc/55/99/89/560559989.db2.gz DGFBEHNNOLINPG-RNXOBYDBSA-N 0 3 410.577 5.540 40 10 HKCBHN CCCC1(O)[C@@H](C)[C@@H](c2ccc(N(C)C)cc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]1C ZINC000004331777 568418344 /nfs/dbraw/zinc/41/83/44/568418344.db2.gz KSIZUTVDJYRPBL-CWGXUGAXSA-N 0 3 409.618 5.008 40 10 HKCBHN CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)c(OC)c1 ZINC000004773062 557596640 /nfs/dbraw/zinc/59/66/40/557596640.db2.gz BTBDLQXPXJJZGX-UHFFFAOYSA-N 0 3 421.522 5.292 40 10 HKCBHN COc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(C)c2nc2c(C)cccc21 ZINC000005008965 557625194 /nfs/dbraw/zinc/62/51/94/557625194.db2.gz KOEPPEZDOONMCQ-UHFFFAOYSA-N 0 3 421.522 5.129 40 10 HKCBHN CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2Cc2ccccc2F)cc1 ZINC000005219412 568442740 /nfs/dbraw/zinc/44/27/40/568442740.db2.gz DGFBEHNNOLINPG-AFESJLNVSA-N 0 3 410.577 5.540 40 10 HKCBHN CCN(CC)CC1=CC(N)=CC(=NNc2ccc3c(c2)c2ccccc2n3CC)C1=O ZINC000005390348 557650303 /nfs/dbraw/zinc/65/03/03/557650303.db2.gz BORCZSNPOIESBR-BYYHNAKLSA-N 0 3 415.541 6.359 40 10 HKCBHN CCN(CC)CC1=CC(=NNc2ccc([N+](=O)[O-])c(OC)c2)c2ccccc2C1=O ZINC000005572994 557662594 /nfs/dbraw/zinc/66/25/94/557662594.db2.gz IFMGYFMIGCMIIE-WCWDXBQESA-N 0 3 408.458 5.719 40 10 HKCBHN CCCC1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]1C ZINC000008836008 569390448 /nfs/dbraw/zinc/39/04/48/569390448.db2.gz KSIZUTVDJYRPBL-OTZYSICVSA-N 0 3 409.618 5.008 40 10 HKCBHN COc1ccc(-c2cc([C@@H]3CCCCC[N@@H+]3Cc3ccccc3[O-])no2)cc1OC ZINC000012185648 558344903 /nfs/dbraw/zinc/34/49/03/558344903.db2.gz NRUOHKKVUUNMGI-FQEVSTJZSA-N 0 3 408.498 5.182 40 10 HKCBHN COc1ccc(-c2cc([C@@H]3CCCCC[N@H+]3Cc3ccccc3[O-])no2)cc1OC ZINC000012185648 558344905 /nfs/dbraw/zinc/34/49/05/558344905.db2.gz NRUOHKKVUUNMGI-FQEVSTJZSA-N 0 3 408.498 5.182 40 10 HKCBHN COc1ccc(-c2cc([C@H]3CCCCC[N@@H+]3Cc3ccccc3[O-])no2)cc1OC ZINC000012185651 558344920 /nfs/dbraw/zinc/34/49/20/558344920.db2.gz NRUOHKKVUUNMGI-HXUWFJFHSA-N 0 3 408.498 5.182 40 10 HKCBHN COc1ccc(-c2cc([C@H]3CCCCC[N@H+]3Cc3ccccc3[O-])no2)cc1OC ZINC000012185651 558344923 /nfs/dbraw/zinc/34/49/23/558344923.db2.gz NRUOHKKVUUNMGI-HXUWFJFHSA-N 0 3 408.498 5.182 40 10 HKCBHN COc1ccc(C2(NCc3ccc(OC)c(Cc4c(C)noc4C)c3)CCCC2)cc1 ZINC000012293034 558365957 /nfs/dbraw/zinc/36/59/57/558365957.db2.gz OXIIFQQRVXIMFQ-UHFFFAOYSA-N 0 3 420.553 5.459 40 10 HKCBHN COc1ccc(C2(NCc3ccc(OC)c(Cn4nc(C)cc4C)c3)CCCC2)cc1 ZINC000012328312 558383528 /nfs/dbraw/zinc/38/35/28/558383528.db2.gz SCJCKJVXXNBBNE-UHFFFAOYSA-N 0 3 419.569 5.125 40 10 HKCBHN CCc1nccn1Cc1cc(CNC2(c3ccccc3OC)CCCC2)ccc1OC ZINC000019523667 558904943 /nfs/dbraw/zinc/90/49/43/558904943.db2.gz BGWIHIZDHSROOM-UHFFFAOYSA-N 0 3 419.569 5.070 40 10 HKCBHN COc1ccc(CNC2(c3ccccc3F)CCCC2)cc1Cn1nc(C)cc1C ZINC000019574436 558932063 /nfs/dbraw/zinc/93/20/63/558932063.db2.gz YMQRBZUPCAODKT-UHFFFAOYSA-N 0 3 407.533 5.255 40 10 HKCBHN COc1ccc(CNC2(c3ccccc3F)CCCC2)cc1Cc1c(C)noc1C ZINC000019581021 558936603 /nfs/dbraw/zinc/93/66/03/558936603.db2.gz SGAUJVZMYYXHRL-UHFFFAOYSA-N 0 3 408.517 5.589 40 10 HKCBHN Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 ZINC000022445591 568747646 /nfs/dbraw/zinc/74/76/46/568747646.db2.gz YWZIODCWLMCMMW-UHFFFAOYSA-N 0 3 414.380 5.507 40 10 HKCBHN Cc1cc(CN(CCCn2ccnc2)Cc2cccc(F)c2)ccc1N1CCCC1 ZINC000043277727 524668794 /nfs/dbraw/zinc/66/87/94/524668794.db2.gz TVJCRGCVBODKMC-UHFFFAOYSA-N 0 3 406.549 5.023 40 10 HKCBHN C[C@@H](NC(=O)C1CCN(Cc2ccccc2)CC1)c1ccc(N2CCC(C)CC2)cc1 ZINC000044853976 525068276 /nfs/dbraw/zinc/06/82/76/525068276.db2.gz YMXCQIXSBZJUDF-JOCHJYFZSA-N 0 3 419.613 5.012 40 10 HKCBHN C[C@H](NC(=O)C1CCN(Cc2ccccc2)CC1)c1ccc(N2CCC(C)CC2)cc1 ZINC000044853978 524910806 /nfs/dbraw/zinc/91/08/06/524910806.db2.gz YMXCQIXSBZJUDF-QFIPXVFZSA-N 0 3 419.613 5.012 40 10 HKCBHN C[C@@H](NC(=O)c1ccc(CN2CCCCC2)cc1)c1ccc(N2CCC(C)CC2)cc1 ZINC000044854070 525324421 /nfs/dbraw/zinc/32/44/21/525324421.db2.gz QLKRPEYUXPNZIT-JOCHJYFZSA-N 0 3 419.613 5.400 40 10 HKCBHN C[C@H](NC(=O)c1ccc(CN2CCCCC2)cc1)c1ccc(N2CCC(C)CC2)cc1 ZINC000044854072 525210871 /nfs/dbraw/zinc/21/08/71/525210871.db2.gz QLKRPEYUXPNZIT-QFIPXVFZSA-N 0 3 419.613 5.400 40 10 HKCBHN C[C@@H](NC(=O)C1CCN(Cc2ccccc2)CC1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000044854938 525068852 /nfs/dbraw/zinc/06/88/52/525068852.db2.gz KWCGUNFXMMHCHU-FGZHOGPDSA-N 0 3 419.613 5.012 40 10 HKCBHN C[C@@H](NC(=O)C1CCN(Cc2ccccc2)CC1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000044854939 569360767 /nfs/dbraw/zinc/36/07/67/569360767.db2.gz KWCGUNFXMMHCHU-FCHUYYIVSA-N 0 3 419.613 5.012 40 10 HKCBHN C[C@@H](NC(=O)c1ccc(CN2CCCCC2)cc1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000044854984 525323657 /nfs/dbraw/zinc/32/36/57/525323657.db2.gz DZNBYVSKCQXRNN-FGZHOGPDSA-N 0 3 419.613 5.400 40 10 HKCBHN C[C@@H](NC(=O)c1ccc(CN2CCCCC2)cc1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000044854985 569360825 /nfs/dbraw/zinc/36/08/25/569360825.db2.gz DZNBYVSKCQXRNN-FCHUYYIVSA-N 0 3 419.613 5.400 40 10 HKCBHN Cc1cccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]Cc4ccccc4[O-])C=C3C)nc21 ZINC000077262181 291290586 /nfs/dbraw/zinc/29/05/86/291290586.db2.gz KQRYMPYFRPEGEB-VABKMULXSA-N 0 3 417.597 5.764 40 10 biogenic,in-vitro HKCBHN Cc1cccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]Cc4ccccc4[O-])C=C3C)[nH]c21 ZINC000077262181 291290591 /nfs/dbraw/zinc/29/05/91/291290591.db2.gz KQRYMPYFRPEGEB-VABKMULXSA-N 0 3 417.597 5.764 40 10 biogenic,in-vitro HKCBHN CCN(CC)CC1=CC(=NNc2ccc([N+](=O)[O-])c(OC)c2)c2ccccc2C1=O ZINC000104201543 559158914 /nfs/dbraw/zinc/15/89/14/559158914.db2.gz IFMGYFMIGCMIIE-VHXPQNKSSA-N 0 3 408.458 5.719 40 10 HKCBHN CCN(CC)CC1=CC(N)=CC(=NNc2ccc3c(c2)c2ccccc2n3CC)C1=O ZINC000104208602 559159000 /nfs/dbraw/zinc/15/90/00/559159000.db2.gz BORCZSNPOIESBR-DQSJHHFOSA-N 0 3 415.541 6.359 40 10 HKCBHN C[C@H](NC(=O)c1ccc(CN2CCCCC2)cc1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000218612441 568482525 /nfs/dbraw/zinc/48/25/25/568482525.db2.gz DZNBYVSKCQXRNN-YADHBBJMSA-N 0 3 419.613 5.400 40 10 HKCBHN C[C@H](NC(=O)C1CCN(Cc2ccccc2)CC1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000219404125 568491302 /nfs/dbraw/zinc/49/13/02/568491302.db2.gz KWCGUNFXMMHCHU-YADHBBJMSA-N 0 3 419.613 5.012 40 10 HKCBHN C[C@H](NC(=O)c1ccc(CN2CCCCC2)cc1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260453116 569379440 /nfs/dbraw/zinc/37/94/40/569379440.db2.gz DZNBYVSKCQXRNN-VXKWHMMOSA-N 0 3 419.613 5.400 40 10 HKCBHN C[C@H](NC(=O)C1CCN(Cc2ccccc2)CC1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260577758 569379556 /nfs/dbraw/zinc/37/95/56/569379556.db2.gz KWCGUNFXMMHCHU-VXKWHMMOSA-N 0 3 419.613 5.012 40 10 HKCBHN