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([O-])NCc1ccc(C(=O)NNC(=O)CCc2ccco2)o1 ZINC000832701984 602780384 /nfs/dbraw/zinc/78/03/84/602780384.db2.gz JLFDBWXZCNQEFD-UHFFFAOYSA-N -1 2 321.289 1.034 20 50 DDGDLM CC[C@H](NC(=O)[O-])C(=O)NN=c1[nH]c(C(F)(F)F)cs1 ZINC000827525127 605159247 /nfs/dbraw/zinc/15/92/47/605159247.db2.gz XOXKJFZUJBREMC-BYPYZUCNSA-N -1 2 312.273 1.651 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)c2cccc(NC(=O)[O-])c2)o1 ZINC000830225905 603795359 /nfs/dbraw/zinc/79/53/59/603795359.db2.gz ZYJXNJDVBYOYTI-UHFFFAOYSA-N -1 2 303.274 1.753 20 50 DDGDLM CC(C)(NC(=O)[O-])C(=O)NN=c1[nH]c(C(F)(F)F)cs1 ZINC000824025514 603481821 /nfs/dbraw/zinc/48/18/21/603481821.db2.gz RZPJZVKDZWMLCT-UHFFFAOYSA-N -1 2 312.273 1.651 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)Cc2ccc(NC(=O)[O-])cc2)o1 ZINC000830225347 603795135 /nfs/dbraw/zinc/79/51/35/603795135.db2.gz LBOTVVBNXCRBJD-UHFFFAOYSA-N -1 2 317.301 1.682 20 50 DDGDLM Cc1cc(C(=O)NNC(=O)c2ccc(CNC(=O)[O-])o2)c(C)o1 ZINC000829961161 603221864 /nfs/dbraw/zinc/22/18/64/603221864.db2.gz ACGCXMYNHOGVEI-UHFFFAOYSA-N -1 2 321.289 1.332 20 50 DDGDLM CC(=NNC(=O)NCC(=O)[O-])c1ccc(Cl)c(Cl)c1O ZINC000833384217 605586162 /nfs/dbraw/zinc/58/61/62/605586162.db2.gz FOUYIHPNBNBWRT-UHFFFAOYSA-N -1 2 320.132 1.807 20 50 DDGDLM C[C@]1(NC(=O)[O-])CCCC[C@H]1C(=O)NNC(=O)c1ccccn1 ZINC000833831191 605997688 /nfs/dbraw/zinc/99/76/88/605997688.db2.gz PNVZHIKQWQKDNI-BONVTDFDSA-N -1 2 320.349 1.059 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)CN(C(=O)[O-])c2ccccc2)o1 ZINC000830225825 605393110 /nfs/dbraw/zinc/39/31/10/605393110.db2.gz YIPXTYUFCRRUIO-UHFFFAOYSA-N -1 2 317.301 1.534 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)NCC2(C(=O)[O-])CCCC2)o1 ZINC000832911624 601622433 /nfs/dbraw/zinc/62/24/33/601622433.db2.gz HWCSDJATNPUCEI-UHFFFAOYSA-N -1 2 309.322 1.177 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)CCc2ccc(C(=O)[O-])cc2)o1 ZINC000832911341 601680662 /nfs/dbraw/zinc/68/06/62/601680662.db2.gz CSPGZRGWPWIUTR-UHFFFAOYSA-N -1 2 316.313 1.680 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)NCCCN(C(=O)[O-])C2CC2)o1 ZINC000830225713 603844456 /nfs/dbraw/zinc/84/44/56/603844456.db2.gz VBIISZXSMYYJCQ-UHFFFAOYSA-N -1 2 324.337 1.065 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)c2[nH]c(C)c(C(=O)[O-])c2C)o1 ZINC000832911640 601755667 /nfs/dbraw/zinc/75/56/67/601755667.db2.gz IJNFUSHMPRNJLH-UHFFFAOYSA-N -1 2 305.290 1.306 20 50 DDGDLM O=C([O-])NCc1ccc(C(=O)NNC(=O)Cc2ccsc2)o1 ZINC000832702899 602944727 /nfs/dbraw/zinc/94/47/27/602944727.db2.gz ZOSICONNJYOTKA-UHFFFAOYSA-N -1 2 323.330 1.112 20 50 DDGDLM Cc1cc(C(=O)NNC(=O)c2ccccn2)ccc1NC(=O)[O-] ZINC000829962250 605804524 /nfs/dbraw/zinc/80/45/24/605804524.db2.gz YSQFEMCHQPGQCE-UHFFFAOYSA-N -1 2 314.301 1.555 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)C2CCC(NC(=O)[O-])CC2)o1 ZINC000830225426 603833756 /nfs/dbraw/zinc/83/37/56/603833756.db2.gz OCNIJGAQJOKCAY-UHFFFAOYSA-N -1 2 309.322 1.175 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)N[C@@H]2CCCCN(C(=O)[O-])C2)o1 ZINC000830225621 603855599 /nfs/dbraw/zinc/85/55/99/603855599.db2.gz RNRHCRTZKASYQK-SNVBAGLBSA-N -1 2 324.337 1.065 20 50 DDGDLM O=C([O-])NCCC(=O)NN=Cc1cc(Cl)cc(Cl)c1O ZINC000834227288 605749068 /nfs/dbraw/zinc/74/90/68/605749068.db2.gz BKZIBMMORJZUKM-UHFFFAOYSA-N -1 2 320.132 1.807 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)NCCCCCCC(=O)[O-])o1 ZINC000832911299 601767265 /nfs/dbraw/zinc/76/72/65/601767265.db2.gz CHUXOFUFAAVISO-UHFFFAOYSA-N -1 2 311.338 1.567 20 50 DDGDLM O=C([O-])N(CC(=O)NNC(=O)c1ccccn1)c1ccccc1 ZINC000831450506 605238152 /nfs/dbraw/zinc/23/81/52/605238152.db2.gz CCVBDSFPESNECZ-UHFFFAOYSA-N -1 2 314.301 1.027 20 50 DDGDLM CCc1[nH]c(C(=O)NNc2ncc(F)cn2)c(C)c1C(=O)[O-] ZINC000833667907 604925698 /nfs/dbraw/zinc/92/56/98/604925698.db2.gz LLLWMHVIJLVJSB-UHFFFAOYSA-N -1 2 307.285 1.270 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)NC[C@@H]2CCCCN2C(=O)[O-])o1 ZINC000830225573 603846407 /nfs/dbraw/zinc/84/64/07/603846407.db2.gz QWZTWZLJCZBASI-JTQLQIEISA-N -1 2 324.337 1.065 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)N[C@H]2CCCCN(C(=O)[O-])C2)o1 ZINC000830225620 603855804 /nfs/dbraw/zinc/85/58/04/603855804.db2.gz RNRHCRTZKASYQK-JTQLQIEISA-N -1 2 324.337 1.065 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)c2cccc(OCC(=O)[O-])c2)o1 ZINC000832911760 601680503 /nfs/dbraw/zinc/68/05/03/601680503.db2.gz MCFPKBJTZPWTST-UHFFFAOYSA-N -1 2 318.285 1.126 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)[C@@H]2CCC[C@H](NC(=O)[O-])C2)o1 ZINC000830225200 603795386 /nfs/dbraw/zinc/79/53/86/603795386.db2.gz IMUKHWZHHGAPHI-ZJUUUORDSA-N -1 2 309.322 1.175 20 50 DDGDLM O=C([O-])NCCCC(=O)NNC(=O)c1nc2ccccc2s1 ZINC000834231370 605395474 /nfs/dbraw/zinc/39/54/74/605395474.db2.gz GWWWZZNSHGSZPY-UHFFFAOYSA-N -1 2 322.346 1.105 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)c2ccccc2NC(=O)[O-])o1 ZINC000832911257 601755495 /nfs/dbraw/zinc/75/54/95/601755495.db2.gz BJXCAEYSWMQNCE-UHFFFAOYSA-N -1 2 303.274 1.753 20 50 DDGDLM O=C([O-])NCc1ccc(C(=O)NNC(=O)c2ccccc2F)o1 ZINC000832701664 603222684 /nfs/dbraw/zinc/22/26/84/603222684.db2.gz CYHIEQHCULLPDB-UHFFFAOYSA-N -1 2 321.264 1.261 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)NC2CCC(NC(=O)[O-])CC2)o1 ZINC000830225411 603749588 /nfs/dbraw/zinc/74/95/88/603749588.db2.gz MVEVDEYVWDEESJ-UHFFFAOYSA-N -1 2 324.337 1.111 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)CC2CCN(C(=O)[O-])CC2)o1 ZINC000830224847 603833036 /nfs/dbraw/zinc/83/30/36/603833036.db2.gz APOLCZZWEMFYHX-UHFFFAOYSA-N -1 2 309.322 1.129 20 50 DDGDLM O=C([O-])NCC(=O)NNC(=O)c1ccc(Oc2ccccc2)o1 ZINC000834203087 605452764 /nfs/dbraw/zinc/45/27/64/605452764.db2.gz HPRHVPDMNIRVNP-UHFFFAOYSA-N -1 2 319.273 1.101 20 50 DDGDLM CCCc1c(C(=O)NNc2ncc(F)cn2)[nH]c(C)c1C(=O)[O-] ZINC000833653165 604927242 /nfs/dbraw/zinc/92/72/42/604927242.db2.gz OIORILBRMXYXRW-UHFFFAOYSA-N -1 2 321.312 1.660 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)C2(NC(=O)[O-])CCCCC2)o1 ZINC000830225651 603833822 /nfs/dbraw/zinc/83/38/22/603833822.db2.gz SCAYNUPCRHIIDD-UHFFFAOYSA-N -1 2 309.322 1.320 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)c2c(C)[nH]c(C(=O)[O-])c2C)o1 ZINC000832912197 604334824 /nfs/dbraw/zinc/33/48/24/604334824.db2.gz XMBUTBXFGNJMRJ-UHFFFAOYSA-N -1 2 305.290 1.306 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)c2ccc(OCC(=O)[O-])cc2)o1 ZINC000832911591 601680624 /nfs/dbraw/zinc/68/06/24/601680624.db2.gz GWGVGXQOWZCKRE-UHFFFAOYSA-N -1 2 318.285 1.126 20 50 DDGDLM O=C([O-])NCCCC(=O)NNc1nc(C(F)(F)F)cs1 ZINC000832609339 603483096 /nfs/dbraw/zinc/48/30/96/603483096.db2.gz VMDVWRDSWMZMNU-UHFFFAOYSA-N -1 2 312.273 1.653 20 50 DDGDLM O=C([O-])NCCCC(=O)NN=c1[nH]c(C(F)(F)F)cs1 ZINC000832609339 603483100 /nfs/dbraw/zinc/48/31/00/603483100.db2.gz VMDVWRDSWMZMNU-UHFFFAOYSA-N -1 2 312.273 1.653 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)[C@@H]2CCC[C@@H](NC(=O)[O-])C2)o1 ZINC000830225197 603795543 /nfs/dbraw/zinc/79/55/43/603795543.db2.gz IMUKHWZHHGAPHI-NXEZZACHSA-N -1 2 309.322 1.175 20 50 DDGDLM O=C([O-])Nc1cccc(CC(=O)NNC(=O)c2ccccn2)c1 ZINC000834266494 605802422 /nfs/dbraw/zinc/80/24/22/605802422.db2.gz BFMRRFVYBNNTTA-UHFFFAOYSA-N -1 2 314.301 1.175 20 50 DDGDLM C[C@@H](CC(=O)[O-])C(=O)NNC(=O)c1cc(-c2ccccc2)on1 ZINC000827304090 602081912 /nfs/dbraw/zinc/08/19/12/602081912.db2.gz ORMWYKVUDDSCLN-VIFPVBQESA-N -1 2 317.301 1.213 20 50 DDGDLM Cc1ccccc1C(=O)NNC(=O)c1ccc(CNC(=O)[O-])o1 ZINC000830554660 603235825 /nfs/dbraw/zinc/23/58/25/603235825.db2.gz NXJJDBRSQJRIKM-UHFFFAOYSA-N -1 2 317.301 1.430 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)Nc2nc(CC(=O)[O-])cs2)o1 ZINC000832911413 601527742 /nfs/dbraw/zinc/52/77/42/601527742.db2.gz DYARVHYONFEZMM-UHFFFAOYSA-N -1 2 324.318 1.138 20 50 DDGDLM O=C([O-])Nc1ccc(C(=O)NNc2ncc(F)cn2)c(O)c1 ZINC000834257525 605613460 /nfs/dbraw/zinc/61/34/60/605613460.db2.gz NJGFQIJZHOIRDS-UHFFFAOYSA-N -1 2 307.241 1.168 20 50 DDGDLM O=C([O-])Nc1ccc(C(=O)NN=c2ncc(F)c[nH]2)c(O)c1 ZINC000834257525 605613464 /nfs/dbraw/zinc/61/34/64/605613464.db2.gz NJGFQIJZHOIRDS-UHFFFAOYSA-N -1 2 307.241 1.168 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)c2ccccn2)cc1NC(=O)[O-] ZINC000830225101 603210615 /nfs/dbraw/zinc/21/06/15/603210615.db2.gz FOPXLFHTFKIBJG-UHFFFAOYSA-N -1 2 314.301 1.555 20 50 DDGDLM Cc1ccccc1CC(=O)NNC(=O)c1cccc(C(=O)[O-])n1 ZINC000832980969 602056914 /nfs/dbraw/zinc/05/69/14/602056914.db2.gz SDQIPABKHUPHNS-UHFFFAOYSA-N -1 2 313.313 1.092 20 50 DDGDLM O=C([O-])NCc1ccc(C(=O)NNC(=O)CC2CCCC2)o1 ZINC000832701957 603541967 /nfs/dbraw/zinc/54/19/67/603541967.db2.gz IJWIAKHRPQAKLR-UHFFFAOYSA-N -1 2 309.322 1.389 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)[C@H]2CCC[C@H](NC(=O)[O-])C2)o1 ZINC000830225198 603795010 /nfs/dbraw/zinc/79/50/10/603795010.db2.gz IMUKHWZHHGAPHI-UWVGGRQHSA-N -1 2 309.322 1.175 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)[C@H](NC(=O)[O-])c2ccccc2)o1 ZINC000830225407 603835457 /nfs/dbraw/zinc/83/54/57/603835457.db2.gz MNMNBCDHMJSMKH-GFCCVEGCSA-N -1 2 317.301 1.358 20 50 DDGDLM CCc1[nH]c(C(=O)NNC(=O)c2ccc(C)o2)c(C)c1C(=O)[O-] ZINC000830196994 601755611 /nfs/dbraw/zinc/75/56/11/601755611.db2.gz PATCUEHSKSASHD-UHFFFAOYSA-N -1 2 319.317 1.560 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)c2ccc(C(=O)[O-])c(F)c2)o1 ZINC000832911248 604832025 /nfs/dbraw/zinc/83/20/25/604832025.db2.gz BEVFJWYMLCOYTD-UHFFFAOYSA-N -1 2 306.249 1.500 20 50 DDGDLM O=C([O-])Nc1ccccc1CC(=O)NNC(=O)c1ccccn1 ZINC000834274682 606041157 /nfs/dbraw/zinc/04/11/57/606041157.db2.gz PEKRPYGZQXVJBB-UHFFFAOYSA-N -1 2 314.301 1.175 20 50 DDGDLM O=C([O-])NNC(=O)c1nccnc1-c1nc2ccccc2s1 ZINC000832748923 605188058 /nfs/dbraw/zinc/18/80/58/605188058.db2.gz WLWJHMJLZLKAHX-UHFFFAOYSA-N -1 2 315.314 1.666 20 50 DDGDLM C[C@H](CC(=O)[O-])C(=O)NNC(=O)c1cc(-c2ccccc2)on1 ZINC000827304089 602081918 /nfs/dbraw/zinc/08/19/18/602081918.db2.gz ORMWYKVUDDSCLN-SECBINFHSA-N -1 2 317.301 1.213 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)c2ccc(NC(=O)[O-])cc2)o1 ZINC000830225720 603797806 /nfs/dbraw/zinc/79/78/06/603797806.db2.gz VHUUUSATJWDXCP-UHFFFAOYSA-N -1 2 303.274 1.753 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)[C@@H](NC(=O)[O-])c2ccccc2)o1 ZINC000830225408 603835631 /nfs/dbraw/zinc/83/56/31/603835631.db2.gz MNMNBCDHMJSMKH-LBPRGKRZSA-N -1 2 317.301 1.358 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)NC[C@H]2CCCCN2C(=O)[O-])o1 ZINC000830225575 603846208 /nfs/dbraw/zinc/84/62/08/603846208.db2.gz QWZTWZLJCZBASI-SNVBAGLBSA-N -1 2 324.337 1.065 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)[C@H]2CCC[C@@H](NC(=O)[O-])C2)o1 ZINC000830225199 603795002 /nfs/dbraw/zinc/79/50/02/603795002.db2.gz IMUKHWZHHGAPHI-VHSXEESVSA-N -1 2 309.322 1.175 20 50 DDGDLM O=C([O-])NCc1ccc(C(=O)NNc2ncc(F)cn2)cc1 ZINC000834248761 605610805 /nfs/dbraw/zinc/61/08/05/605610805.db2.gz IMCHVWFKRRRVJY-UHFFFAOYSA-N -1 2 305.269 1.140 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)c2ccc(NC(=O)[O-])cc2O)o1 ZINC000830225422 603841725 /nfs/dbraw/zinc/84/17/25/603841725.db2.gz NNXDIYOGDNNZDQ-UHFFFAOYSA-N -1 2 319.273 1.458 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)c2ccc(F)c(NC(=O)[O-])c2)o1 ZINC000830224913 603795036 /nfs/dbraw/zinc/79/50/36/603795036.db2.gz CXLPBCRMGKYCLM-UHFFFAOYSA-N -1 2 321.264 1.892 20 50 DDGDLM C[C@@]1(NC(=O)[O-])CCCC[C@H]1C(=O)NNC(=O)c1ccccn1 ZINC000833831194 605997821 /nfs/dbraw/zinc/99/78/21/605997821.db2.gz PNVZHIKQWQKDNI-ZUZCIYMTSA-N -1 2 320.349 1.059 20 50 DDGDLM C[C@]1(NC(=O)[O-])CCCC[C@@H]1C(=O)NNC(=O)c1ccccn1 ZINC000833831189 605997805 /nfs/dbraw/zinc/99/78/05/605997805.db2.gz PNVZHIKQWQKDNI-BMIGLBTASA-N -1 2 320.349 1.059 20 50 DDGDLM O=C([O-])N(CC(=O)NN=c1[nH]c(C(F)(F)F)cs1)C1CC1 ZINC000834001523 605989498 /nfs/dbraw/zinc/98/94/98/605989498.db2.gz MPNZVZROYMLNED-UHFFFAOYSA-N -1 2 324.284 1.747 20 50 DDGDLM O=C([O-])NCc1ccc(C(=O)NNC(=O)c2ccccc2)o1 ZINC000832702566 603215623 /nfs/dbraw/zinc/21/56/23/603215623.db2.gz SLTJHLNAACOCIU-UHFFFAOYSA-N -1 2 303.274 1.122 20 50 DDGDLM Cc1ccc(C(=O)NNC(=O)c2ccc(CNC(=O)[O-])cc2)o1 ZINC000830225565 603795051 /nfs/dbraw/zinc/79/50/51/603795051.db2.gz QUOASTYSGQBVRW-UHFFFAOYSA-N -1 2 317.301 1.430 20 50 DDGDLM O=C([O-])NCC(=O)NN=Cc1cc(Cl)cc(Cl)c1O ZINC000834199849 605386047 /nfs/dbraw/zinc/38/60/47/605386047.db2.gz PTEGMCSAVKDMRQ-UHFFFAOYSA-N -1 2 306.105 1.417 20 50 DDGDLM O=C([O-])NCc1ccc(C(=O)NNC(=O)NC2CCCCC2)o1 ZINC000832701660 603224710 /nfs/dbraw/zinc/22/47/10/603224710.db2.gz CTEJRBUQWXDHMV-UHFFFAOYSA-N -1 2 324.337 1.324 20 50 DDGDLM C[C@@]1(NC(=O)[O-])CCCC[C@@H]1C(=O)NNC(=O)c1ccccn1 ZINC000833831192 605997869 /nfs/dbraw/zinc/99/78/69/605997869.db2.gz PNVZHIKQWQKDNI-MEBBXXQBSA-N -1 2 320.349 1.059 20 50 DDGDLM