smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@@H]2C[C@H](C)N(C(=O)[C@H](N)CCSC)C2)cc1 ZINC000161315062 402382189 /nfs/dbraw/zinc/38/21/89/402382189.db2.gz ANWFZRYLZBRCOV-JGGQBBKZSA-N 0 3 322.474 2.480 50 70 DEIAHN O=C(c1ccc2nccn2c1)N1CCCC[C@H]1CN1CCCC1 ZINC000218758924 402296474 /nfs/dbraw/zinc/29/64/74/402296474.db2.gz ZKNLPVPCAYRQHL-INIZCTEOSA-N 0 3 312.417 2.425 50 70 DEIAHN O=C(NC[C@@H](O)c1c(Cl)cccc1Cl)[C@@H]1CCCCN1 ZINC000160683091 355965606 /nfs/dbraw/zinc/96/56/06/355965606.db2.gz QIMSYOLMLMQCGX-NWDGAFQWSA-N 0 3 317.216 2.285 50 70 DEIAHN Cc1cc([C@H](C)NC(=O)CNC[C@H]2CCCO2)cc(C)c1F ZINC000161298782 355967605 /nfs/dbraw/zinc/96/76/05/355967605.db2.gz LPMGGCSOSGFHJJ-DZGCQCFKSA-N 0 3 308.397 2.388 50 70 DEIAHN CN1CCN(C)[C@@H](CC(=O)NCc2ccc3sccc3c2)C1 ZINC000217146230 402291087 /nfs/dbraw/zinc/29/10/87/402291087.db2.gz CBFPYLVUPNFGOP-HNNXBMFYSA-N 0 3 317.458 2.153 50 70 DEIAHN CC(C)c1cc(C(=O)NCCN(C)C)n(-c2ccccc2)n1 ZINC000218353600 402295277 /nfs/dbraw/zinc/29/52/77/402295277.db2.gz AJEMLKFWJNBBLQ-UHFFFAOYSA-N 0 3 300.406 2.287 50 70 DEIAHN c1ccc2nc(N[C@H]3[C@H]4CCO[C@H]4[C@@H]3N3CCCC3)cnc2c1 ZINC000218008942 402294187 /nfs/dbraw/zinc/29/41/87/402294187.db2.gz NJIKJQIRBJECEJ-QRVDHSFSSA-N 0 3 310.401 2.293 50 70 DEIAHN Cc1cnc(C(=O)NCC2(c3ccccc3)CCN(C)CC2)cn1 ZINC000218077118 402294455 /nfs/dbraw/zinc/29/44/55/402294455.db2.gz ZPLKKJNLEYCVAU-UHFFFAOYSA-N 0 3 324.428 2.178 50 70 DEIAHN O=C(NC[C@H](O)c1c(Cl)cccc1Cl)[C@H]1CCCCN1 ZINC000160680382 197430816 /nfs/dbraw/zinc/43/08/16/197430816.db2.gz QIMSYOLMLMQCGX-NEPJUHHUSA-N 0 3 317.216 2.285 50 70 DEIAHN O[C@H]1CN(Cc2cc3ccccc3[nH]2)CCN(c2ccncc2)C1 ZINC000217195808 402291255 /nfs/dbraw/zinc/29/12/55/402291255.db2.gz GTYCTVBXEVRPQL-SFHVURJKSA-N 0 3 322.412 2.246 50 70 DEIAHN CN(C)Cc1cccc(CN(C)C(=O)C(=O)c2ccco2)c1 ZINC000218349201 201537331 /nfs/dbraw/zinc/53/73/31/201537331.db2.gz WUYJASWYCBCERA-UHFFFAOYSA-N 0 3 300.358 2.183 50 70 DEIAHN O=C(c1cnco1)N1C[C@@H]2CC[C@H]1CN(Cc1ccccc1)C2 ZINC000218371518 280232601 /nfs/dbraw/zinc/23/26/01/280232601.db2.gz AIRDLHOHRTXEKG-CVEARBPZSA-N 0 3 311.385 2.411 50 70 DEIAHN O=C(c1ccc2nccn2c1)N1CCCC[C@@H]1CN1CCCC1 ZINC000218758884 280202194 /nfs/dbraw/zinc/20/21/94/280202194.db2.gz ZKNLPVPCAYRQHL-MRXNPFEDSA-N 0 3 312.417 2.425 50 70 DEIAHN CC1CCN(C[C@H](O)CNc2nc(C(C)(C)C)ns2)CC1 ZINC000159406290 197351379 /nfs/dbraw/zinc/35/13/79/197351379.db2.gz WVGFYUUVWSYAJT-GFCCVEGCSA-N 0 3 312.483 2.340 50 70 DEIAHN O=C(c1ccsc1)N1CCCO[C@@H](CN2CCCCC2)C1 ZINC000217442859 402292309 /nfs/dbraw/zinc/29/23/09/402292309.db2.gz DZZIDTQDTXTVGE-HNNXBMFYSA-N 0 3 308.447 2.465 50 70 DEIAHN Cc1cc(C)n(-c2ccc(C(=O)N3CCCNCC3)cc2F)n1 ZINC000160880070 402364270 /nfs/dbraw/zinc/36/42/70/402364270.db2.gz XUFXAJKHHJDATO-UHFFFAOYSA-N 0 3 316.380 2.064 50 70 DEIAHN CN(C)c1ccc(CCC(=O)N2C[C@H]3CC[C@@H](C2)N(C)C3)cc1 ZINC000217910947 539727098 /nfs/dbraw/zinc/72/70/98/539727098.db2.gz SAJFCMVCNZMQRK-WMZOPIPTSA-N 0 3 315.461 2.238 50 70 DEIAHN CCN(CCN1CCCC1)Cc1cnc(N2CCCCC2)nc1 ZINC000218612661 257273879 /nfs/dbraw/zinc/27/38/79/257273879.db2.gz GJQAQVHLPBUQQW-UHFFFAOYSA-N 0 3 317.481 2.385 50 70 DEIAHN COc1cc2c(cc1CN1C[C@H]3CC[C@@H](C1)[C@H]3OC)OCCO2 ZINC000216998738 402290651 /nfs/dbraw/zinc/29/06/51/402290651.db2.gz BZCNCBQTGZFDPR-MCBXIFIFSA-N 0 3 319.401 2.323 50 70 DEIAHN O=C(Cc1c[nH]cn1)NC[C@@H](c1ccccc1)N1CCCCC1 ZINC000217590506 402292886 /nfs/dbraw/zinc/29/28/86/402292886.db2.gz ONWDORNKMMTQGE-KRWDZBQOSA-N 0 3 312.417 2.296 50 70 DEIAHN O=C(Cc1c[nH]cn1)NC[C@H](c1ccccc1)N1CCCCC1 ZINC000217590596 402292851 /nfs/dbraw/zinc/29/28/51/402292851.db2.gz ONWDORNKMMTQGE-QGZVFWFLSA-N 0 3 312.417 2.296 50 70 DEIAHN COc1ccc([C@@H]2C[C@@H](C)N(C(=O)[C@H](N)CCSC)C2)cc1 ZINC000161314937 402381898 /nfs/dbraw/zinc/38/18/98/402381898.db2.gz ANWFZRYLZBRCOV-XNRPHZJLSA-N 0 3 322.474 2.480 50 70 DEIAHN COc1ccc(CNC(=O)CN[C@H]2CC(C)(C)OC2(C)C)cc1 ZINC000161008062 524052581 /nfs/dbraw/zinc/05/25/81/524052581.db2.gz OGGXBHGYXQWXOQ-HNNXBMFYSA-N 0 3 320.433 2.247 50 70 DEIAHN Cc1cc([C@@H](C)NC(=O)CNC[C@@H]2CCCO2)cc(C)c1F ZINC000161298524 355967769 /nfs/dbraw/zinc/96/77/69/355967769.db2.gz LPMGGCSOSGFHJJ-HIFRSBDPSA-N 0 3 308.397 2.388 50 70 DEIAHN O[C@H]1C[C@@H]([C@@H](NC2CSCCSC2)c2ccccn2)C1 ZINC000218094992 296586122 /nfs/dbraw/zinc/58/61/22/296586122.db2.gz KOOTWHCJWSHFQG-UXIGCNINSA-N 0 3 310.488 2.332 50 70 DEIAHN O[C@H]1[C@@H]2CC[C@H]1CN(Cc1c[nH]nc1-c1cccc(F)c1)C2 ZINC000217178074 402291265 /nfs/dbraw/zinc/29/12/65/402291265.db2.gz STWOZRLEMQUZBM-LAQFHYBYSA-N 0 3 301.365 2.419 50 70 DEIAHN O=C(CN1CCCCCCC1)N1CCC[C@@H](Cn2ccnc2)C1 ZINC000218024873 402294315 /nfs/dbraw/zinc/29/43/15/402294315.db2.gz KEIDKQRZVISPSZ-KRWDZBQOSA-N 0 3 318.465 2.388 50 70 DEIAHN C[C@@H]1CCC[C@H](C)N1CC(=O)NCc1cn2ccccc2n1 ZINC000217169097 402291397 /nfs/dbraw/zinc/29/13/97/402291397.db2.gz REKLYCCBYAFXSD-OKILXGFUSA-N 0 3 300.406 2.213 50 70 DEIAHN CC(C)n1cccc1C(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N1CCCC1 ZINC000218317872 402295688 /nfs/dbraw/zinc/29/56/88/402295688.db2.gz LAWVGIVJBATBLQ-XLNGHYISSA-N 0 3 317.433 2.051 50 70 DEIAHN Cc1c[nH+]ccc1N1CCN(C(=O)c2ccc([O-])cc2C)CC1 ZINC000218760712 402296608 /nfs/dbraw/zinc/29/66/08/402296608.db2.gz CLHURKVMMHUEGL-UHFFFAOYSA-N 0 3 311.385 2.366 50 70 DEIAHN CO[C@H]1[C@@H]2CC[C@H]1CN(Cc1cnc(-c3ccccn3)nc1)C2 ZINC000217678899 402293497 /nfs/dbraw/zinc/29/34/97/402293497.db2.gz RVYIYZFXIOQGNR-QLPKVWCKSA-N 0 3 310.401 2.395 50 70 DEIAHN O=C(NC[C@H](c1ccccc1)N1CCCCC1)c1ccnnc1 ZINC000217113168 568416201 /nfs/dbraw/zinc/41/62/01/568416201.db2.gz MMUMWCQNCKVVNQ-QGZVFWFLSA-N 0 3 310.401 2.434 50 70 DEIAHN OCCn1nccc1C1CCN(Cc2cccc(F)c2)CC1 ZINC000160556806 355964939 /nfs/dbraw/zinc/96/49/39/355964939.db2.gz DVHRNRQZPXJLSZ-UHFFFAOYSA-N 0 3 303.381 2.394 50 70 DEIAHN CC1CCN(C[C@@H](O)CNc2nc(C(C)(C)C)ns2)CC1 ZINC000159406437 197351261 /nfs/dbraw/zinc/35/12/61/197351261.db2.gz WVGFYUUVWSYAJT-LBPRGKRZSA-N 0 3 312.483 2.340 50 70 DEIAHN Cc1cc(CNC(=O)[C@H]2CCCN(Cc3ccco3)C2)no1 ZINC000218250217 402295311 /nfs/dbraw/zinc/29/53/11/402295311.db2.gz XJXQMJOJOVLHMU-ZDUSSCGKSA-N 0 3 303.362 2.104 50 70 DEIAHN Cn1nc(-c2ccccc2)cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C)C2 ZINC000217012045 402290803 /nfs/dbraw/zinc/29/08/03/402290803.db2.gz PJJZQNIHBVKDST-GOEBONIOSA-N 0 3 324.428 2.253 50 70 DEIAHN O=C(NC[C@@H](c1ccccc1)N1CCCCC1)c1ccnnc1 ZINC000217113154 568416223 /nfs/dbraw/zinc/41/62/23/568416223.db2.gz MMUMWCQNCKVVNQ-KRWDZBQOSA-N 0 3 310.401 2.434 50 70 DEIAHN CN(CCN1CCO[C@H]([C@@H]2CCCO2)C1)Cc1ccc(F)cc1 ZINC000160128397 355964139 /nfs/dbraw/zinc/96/41/39/355964139.db2.gz UKVAQJNZHUUGGS-ROUUACIJSA-N 0 3 322.424 2.137 50 70 DEIAHN Cc1cc([C@H](C)NC(=O)CNC[C@@H]2CCCO2)cc(C)c1F ZINC000161298624 355967476 /nfs/dbraw/zinc/96/74/76/355967476.db2.gz LPMGGCSOSGFHJJ-ZFWWWQNUSA-N 0 3 308.397 2.388 50 70 DEIAHN O=C(NC[C@H](O)c1c(Cl)cccc1Cl)[C@@H]1CCCCN1 ZINC000160683249 355965174 /nfs/dbraw/zinc/96/51/74/355965174.db2.gz QIMSYOLMLMQCGX-RYUDHWBXSA-N 0 3 317.216 2.285 50 70 DEIAHN CN(C)c1ccccc1C(=O)N1CC[C@H](N2CCCCC2)C1 ZINC000217137644 201511107 /nfs/dbraw/zinc/51/11/07/201511107.db2.gz LNPILNXHQKJBCH-HNNXBMFYSA-N 0 3 301.434 2.453 50 70 DEIAHN C=Cc1ccc(N2CCN(Cc3ccccc3)C[C@@H](O)C2)nc1 ZINC000216978575 402290674 /nfs/dbraw/zinc/29/06/74/402290674.db2.gz YCGIXJYTACHRRL-GOSISDBHSA-N 0 3 309.413 2.408 50 70 DEIAHN O[C@H]1C[C@@H]([C@H](NC2CSCCSC2)c2ccccn2)C1 ZINC000218095075 402295083 /nfs/dbraw/zinc/29/50/83/402295083.db2.gz KOOTWHCJWSHFQG-WHOFXGATSA-N 0 3 310.488 2.332 50 70 DEIAHN COc1ccc(CNC(=O)CN[C@@H]2CC(C)(C)OC2(C)C)cc1 ZINC000161008187 524051976 /nfs/dbraw/zinc/05/19/76/524051976.db2.gz OGGXBHGYXQWXOQ-OAHLLOKOSA-N 0 3 320.433 2.247 50 70 DEIAHN O=C(c1ccsc1)N1CCCO[C@H](CN2CCCCC2)C1 ZINC000217442921 402292459 /nfs/dbraw/zinc/29/24/59/402292459.db2.gz DZZIDTQDTXTVGE-OAHLLOKOSA-N 0 3 308.447 2.465 50 70 DEIAHN Cc1cc([C@@H](C)NC(=O)CNC[C@H]2CCCO2)cc(C)c1F ZINC000161298694 355967619 /nfs/dbraw/zinc/96/76/19/355967619.db2.gz LPMGGCSOSGFHJJ-UKRRQHHQSA-N 0 3 308.397 2.388 50 70 DEIAHN O=C(NC[C@@H](O)c1c(Cl)cccc1Cl)[C@H]1CCCCN1 ZINC000160680293 402356751 /nfs/dbraw/zinc/35/67/51/402356751.db2.gz QIMSYOLMLMQCGX-VXGBXAGGSA-N 0 3 317.216 2.285 50 70 DEIAHN Cc1ccc(CCNC(=O)CC[C@H](C)N2CCN(C)CC2)s1 ZINC000218670286 402296317 /nfs/dbraw/zinc/29/63/17/402296317.db2.gz MDJTYEHSSFZMBX-AWEZNQCLSA-N 0 3 323.506 2.131 50 70 DEIAHN CN(C)c1ccccc1C(=O)N1CC[C@@H](N2CCCCC2)C1 ZINC000217137632 402291480 /nfs/dbraw/zinc/29/14/80/402291480.db2.gz LNPILNXHQKJBCH-OAHLLOKOSA-N 0 3 301.434 2.453 50 70 DEIAHN O=C(CN1CCCCCCC1)N1CCC[C@H](Cn2ccnc2)C1 ZINC000218024957 402294387 /nfs/dbraw/zinc/29/43/87/402294387.db2.gz KEIDKQRZVISPSZ-QGZVFWFLSA-N 0 3 318.465 2.388 50 70 DEIAHN CNCC(=O)Nc1nc2ccccc2n1-c1ccccc1OC ZINC000160633730 197427536 /nfs/dbraw/zinc/42/75/36/197427536.db2.gz HCCSNXSVZYZBDR-UHFFFAOYSA-N 0 3 310.357 2.192 50 70 DEIAHN Cc1ccc(CCNC(=O)CC[C@@H](C)N2CCN(C)CC2)s1 ZINC000218670220 402296235 /nfs/dbraw/zinc/29/62/35/402296235.db2.gz MDJTYEHSSFZMBX-CQSZACIVSA-N 0 3 323.506 2.131 50 70 DEIAHN Cc1cc(CNC(=O)[C@@H]2CCCN(Cc3ccco3)C2)no1 ZINC000218250167 402295543 /nfs/dbraw/zinc/29/55/43/402295543.db2.gz XJXQMJOJOVLHMU-CYBMUJFWSA-N 0 3 303.362 2.104 50 70 DEIAHN