smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc([C@H](CNC(=O)N2CCC[C@@](C)(O)C2)N(C)C)c1 ZINC000159863382 206267471 /nfs/dbraw/zinc/26/74/71/206267471.db2.gz HNGIRJSXQQLTDQ-FUHWJXTLSA-N 0 1 335.448 1.854 20 70 EDIDMN Cc1ccc(-c2n[nH]c(NC(=O)CC3(CS(C)(=O)=O)CC3)n2)o1 ZINC000160401676 206295692 /nfs/dbraw/zinc/29/56/92/206295692.db2.gz CVFVZHGYIBLLGD-UHFFFAOYSA-N 0 1 338.389 1.527 20 70 EDIDMN Cc1cc(C[C@@H](C)NC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)n[nH]1 ZINC000161076257 206325914 /nfs/dbraw/zinc/32/59/14/206325914.db2.gz ROOLRLRXNKOKSJ-ABAIWWIYSA-N 0 1 332.404 1.813 20 70 EDIDMN Cc1cc(C[C@H](C)NC(=O)c2ccccc2OCC(=O)N(C)C)n[nH]1 ZINC000161385747 206345325 /nfs/dbraw/zinc/34/53/25/206345325.db2.gz CAIJIIIWZWBSCY-LBPRGKRZSA-N 0 1 344.415 1.546 20 70 EDIDMN C[C@H](c1ccncc1)N1CCC(NC(=O)N2CCNC(=O)[C@H]2C)CC1 ZINC000161301158 278314767 /nfs/dbraw/zinc/31/47/67/278314767.db2.gz BOAXQDHPGCDDOY-ZIAGYGMSSA-N 0 1 345.447 1.137 20 70 EDIDMN Cc1cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)c[nH]c1=O ZINC000159373506 441808487 /nfs/dbraw/zinc/80/84/87/441808487.db2.gz DURBIUUDPRCIRT-UHFFFAOYSA-N 0 1 340.427 1.683 20 70 EDIDMN O=C(c1cccc(N2CCCNC2=O)c1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159406945 441810504 /nfs/dbraw/zinc/81/05/04/441810504.db2.gz KQPWIXZBRVLMCK-GASCZTMLSA-N 0 1 328.416 1.573 20 70 EDIDMN O=C(c1cccc(CN2CCOCC2)c1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159638628 441826098 /nfs/dbraw/zinc/82/60/98/441826098.db2.gz KCNBEBTZOUXJOS-HDICACEKSA-N 0 1 329.444 1.485 20 70 EDIDMN O=C(c1ccccc1)N1CCC[C@H](C(=O)N2C[C@H]3CCC[C@@H](C2)N3)C1 ZINC000160473509 441887299 /nfs/dbraw/zinc/88/72/99/441887299.db2.gz HNBZSTIAYOXVRZ-OKZBNKHCSA-N 0 1 341.455 1.892 20 70 EDIDMN COc1ccccc1-c1nnc(CN2C[C@@H](C(N)=O)CC[C@H]2C)o1 ZINC000160535322 441893465 /nfs/dbraw/zinc/89/34/65/441893465.db2.gz QEKLLLSEMSGZTM-NEPJUHHUSA-N 0 1 330.388 1.831 20 70 EDIDMN CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160563477 441897893 /nfs/dbraw/zinc/89/78/93/441897893.db2.gz SZCTWVZECCZOJG-ZIFCJYIRSA-N 0 1 343.471 1.723 20 70 EDIDMN Cc1cc(C[C@@H](C)NC(=O)C[C@@H](C)NC(=O)c2ccccc2)n[nH]1 ZINC000161373002 441992201 /nfs/dbraw/zinc/99/22/01/441992201.db2.gz KZJRLHWKDMGRCX-CHWSQXEVSA-N 0 1 328.416 1.974 20 70 EDIDMN Cc1ccc(-c2n[nH]c(NC(=O)CCSc3nnnn3C)c2C)o1 ZINC000161503083 442005991 /nfs/dbraw/zinc/00/59/91/442005991.db2.gz GYZWZINWRTXOHV-UHFFFAOYSA-N 0 1 347.404 1.931 20 70 EDIDMN C[C@@H](O)CN(C)[C@@H](C)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000159483347 296177404 /nfs/dbraw/zinc/17/74/04/296177404.db2.gz OZCZNBUEYINXRN-VXHVZIFVSA-N 0 1 337.464 1.482 20 70 EDIDMN CCC(=O)N1CC[C@@H](C(=O)Nc2nc(-c3ccccc3OC)n[nH]2)C1 ZINC000159602338 206254008 /nfs/dbraw/zinc/25/40/08/206254008.db2.gz WFEXEMMKHIABRR-LLVKDONJSA-N 0 1 343.387 1.677 20 70 EDIDMN CN(C)[C@H](CNC(=O)CS(=O)(=O)C(C)(C)C)C1CCCCC1 ZINC000160403603 206296379 /nfs/dbraw/zinc/29/63/79/206296379.db2.gz ZOXOKSFSNNTCGF-CQSZACIVSA-N 0 1 332.510 1.826 20 70 EDIDMN CC[C@@H](O)CCNC(=O)NCCN1CCN(Cc2ccccc2)CC1 ZINC000160745823 206311416 /nfs/dbraw/zinc/31/14/16/206311416.db2.gz HUWXLQUATKIMDY-GOSISDBHSA-N 0 1 348.491 1.264 20 70 EDIDMN Cc1ccc(NC(=O)C(=O)NCCN(C)Cc2ccccc2)cn1 ZINC000161268066 206339740 /nfs/dbraw/zinc/33/97/40/206339740.db2.gz ZQWWFDVQYUDKRI-UHFFFAOYSA-N 0 1 326.400 1.577 20 70 EDIDMN O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)[C@@H]1CCNC(=O)C1 ZINC000159556989 225239738 /nfs/dbraw/zinc/23/97/38/225239738.db2.gz HZALZYFRPNARJD-CQSZACIVSA-N 0 1 349.862 1.947 20 70 EDIDMN O=C(CCNC(=O)C1CCCCC1)NCCCCN1CCOCC1 ZINC000160294181 302921810 /nfs/dbraw/zinc/92/18/10/302921810.db2.gz QNVCFYPYRCKBEL-UHFFFAOYSA-N 0 1 339.480 1.302 20 70 EDIDMN COC[C@@H](NC(=O)NCc1nc(-c2ccc(OC)cc2)n[nH]1)C1CC1 ZINC000160300070 441870595 /nfs/dbraw/zinc/87/05/95/441870595.db2.gz PMDYELUEBOQOOR-CQSZACIVSA-N 0 1 345.403 1.705 20 70 EDIDMN COC[C@@H](NC(=O)NCc1n[nH]c(-c2ccc(OC)cc2)n1)C1CC1 ZINC000160300070 441870600 /nfs/dbraw/zinc/87/06/00/441870600.db2.gz PMDYELUEBOQOOR-CQSZACIVSA-N 0 1 345.403 1.705 20 70 EDIDMN Cn1cc(CNC(=O)N2CCN(CC3CC3)CC2)c(C(F)(F)F)n1 ZINC000160773420 441919680 /nfs/dbraw/zinc/91/96/80/441919680.db2.gz QOKLOKXCQGTKSK-UHFFFAOYSA-N 0 1 345.369 1.676 20 70 EDIDMN C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160571553 441897956 /nfs/dbraw/zinc/89/79/56/441897956.db2.gz LQPJKPRZUJUAFK-DFBGVHRSSA-N 0 1 335.835 1.811 20 70 EDIDMN CCN1CCN([C@H]2CCN(C(=O)NCC3(CCOC)CC3)C2)CC1 ZINC000160966833 441941316 /nfs/dbraw/zinc/94/13/16/441941316.db2.gz AVRRWWMDNWTNMC-INIZCTEOSA-N 0 1 338.496 1.225 20 70 EDIDMN OCC1(CN2C[C@H](O)C[C@@H]2c2cccc(C(F)(F)F)c2)COC1 ZINC000161048998 441949904 /nfs/dbraw/zinc/94/99/04/441949904.db2.gz LGHRWBSWNFDYCL-ZIAGYGMSSA-N 0 1 331.334 1.822 20 70 EDIDMN NC(=O)[C@@H]1COCCN1Cc1nc2ccc(Br)cc2[nH]1 ZINC000161374681 441992149 /nfs/dbraw/zinc/99/21/49/441992149.db2.gz SRWCXFCPAGEHAN-NSHDSACASA-N 0 1 339.193 1.012 20 70 EDIDMN Cc1cc(C[C@H](C)NC(=O)CNC(=O)c2ccc(C)c(C)c2)n[nH]1 ZINC000161469565 442002546 /nfs/dbraw/zinc/00/25/46/442002546.db2.gz ONKOMXRVOKJDNG-ZDUSSCGKSA-N 0 1 328.416 1.812 20 70 EDIDMN CCc1ccccc1NC(=O)CNC(=O)CN(C)C[C@H]1CCC[C@@H]1O ZINC000159844720 206266815 /nfs/dbraw/zinc/26/68/15/206266815.db2.gz NXRFJLWEBLDOIC-WBVHZDCISA-N 0 1 347.459 1.397 20 70 EDIDMN Cc1cc(C[C@H](C)NC(=O)c2cccc(N3CCCNC3=O)c2)n[nH]1 ZINC000161305139 206340867 /nfs/dbraw/zinc/34/08/67/206340867.db2.gz MZKCQEZRXZASHO-LBPRGKRZSA-N 0 1 341.415 1.999 20 70 EDIDMN Cn1cc(N2CCC[C@H](N3CCC[C@H](n4cccn4)C3)C2=O)cn1 ZINC000160256481 225370822 /nfs/dbraw/zinc/37/08/22/225370822.db2.gz ANCIWILMFZHRSD-HOCLYGCPSA-N 0 1 328.420 1.449 20 70 EDIDMN O=C(c1cn(-c2ccccc2Cl)nn1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159724795 267495151 /nfs/dbraw/zinc/49/51/51/267495151.db2.gz BMFHZHPMHXGHOW-TXEJJXNPSA-N 0 1 331.807 1.887 20 70 EDIDMN O=C([C@H](c1ccccc1F)N1CCOCC1)N1C[C@H]2CCC[C@@H](C1)N2 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EDIDMN CN(Cc1ccccc1)C(=O)NCCC(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159458470 441814948 /nfs/dbraw/zinc/81/49/48/441814948.db2.gz WOCDJTMOPQJNGF-CALCHBBNSA-N 0 1 344.459 1.571 20 70 EDIDMN O=C(CCn1cnc2ccccc2c1=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160321672 441872547 /nfs/dbraw/zinc/87/25/47/441872547.db2.gz QTANCZOSJXCOGS-OKILXGFUSA-N 0 1 326.400 1.140 20 70 EDIDMN CN1CCO[C@H]2CN(C(=O)c3cc(-c4ccc(F)cc4)[nH]n3)C[C@@H]21 ZINC000159696404 441829917 /nfs/dbraw/zinc/82/99/17/441829917.db2.gz DWTKQCWTSDVCSE-HOTGVXAUSA-N 0 1 330.363 1.371 20 70 EDIDMN Cc1cc(=O)c(C(=O)N2C[C@H]3CCC[C@@H](C2)N3)nn1-c1ccccc1 ZINC000159802520 441839331 /nfs/dbraw/zinc/83/93/31/441839331.db2.gz FCNIYLJMKODXDH-GASCZTMLSA-N 0 1 338.411 1.507 20 70 EDIDMN CS(=O)(=O)Nc1cc(C(=O)N2C[C@H]3CCC[C@@H](C2)N3)ccc1F ZINC000159980330 441853152 /nfs/dbraw/zinc/85/31/52/441853152.db2.gz PAYGRNNXIPLAKX-TXEJJXNPSA-N 0 1 341.408 1.164 20 70 EDIDMN Cc1cccc2nc(CNC(=O)CCS(=O)(=O)CC(C)C)[nH]c21 ZINC000160534118 441893694 /nfs/dbraw/zinc/89/36/94/441893694.db2.gz SISHOAQFNXHNOH-UHFFFAOYSA-N 0 1 337.445 1.948 20 70 EDIDMN COc1ccc(-c2cc(C(=O)N(C)[C@@H]3CCCCNC3=O)n[nH]2)cc1 ZINC000161026079 441947603 /nfs/dbraw/zinc/94/76/03/441947603.db2.gz NBWRPZXBECYQSO-MRXNPFEDSA-N 0 1 342.399 1.826 20 70 EDIDMN C[C@@H](c1ccncc1)N1CCC(NC(=O)N2CCC[C@@H]2CO)CC1 ZINC000161245784 206338259 /nfs/dbraw/zinc/33/82/59/206338259.db2.gz WZJSLZGNBGLYPY-WMLDXEAASA-N 0 1 332.448 1.773 20 70 EDIDMN CN1C(=O)COc2ccc(NC(=O)[C@H]3Cc4ccccc4CN3)cc21 ZINC000159571985 441821644 /nfs/dbraw/zinc/82/16/44/441821644.db2.gz GXHRZDKQNQLPOV-OAHLLOKOSA-N 0 1 337.379 1.695 20 70 EDIDMN CN(CC(=O)NCCc1nnc2n1CCCCC2)[C@H]1CCSC1 ZINC000159439124 441812671 /nfs/dbraw/zinc/81/26/71/441812671.db2.gz NUMHBIKOSRVHOH-ZDUSSCGKSA-N 0 1 337.493 1.101 20 70 EDIDMN Cc1noc(C)c1[C@@H](C)CNC(=O)N[C@H](C)CN1CCN(C)CC1 ZINC000159850446 441843295 /nfs/dbraw/zinc/84/32/95/441843295.db2.gz FLHPNPKRTCJKPP-QWHCGFSZSA-N 0 1 337.468 1.330 20 70 EDIDMN CCN(CC)CCN(C(=O)N(CC)C(C)C)[C@@H]1CCS(=O)(=O)C1 ZINC000160817567 441923816 /nfs/dbraw/zinc/92/38/16/441923816.db2.gz NCQHGPRITVQWAD-OAHLLOKOSA-N 0 1 347.525 1.668 20 70 EDIDMN CC(=O)N1CSC[C@H]1C(=O)NC1CCN(Cc2ccccn2)CC1 ZINC000160513661 441890969 /nfs/dbraw/zinc/89/09/69/441890969.db2.gz BMLLJHPOCRPDIW-INIZCTEOSA-N 0 1 348.472 1.084 20 70 EDIDMN Cc1ccc(-c2nnn(CC(=O)N3C[C@H]4CCC[C@@H](C3)N4)n2)cc1 ZINC000160533067 441893582 /nfs/dbraw/zinc/89/35/82/441893582.db2.gz QKWGPUPXHKRUDP-GASCZTMLSA-N 0 1 326.404 1.001 20 70 EDIDMN C[NH+](C)C[C@@](C)(O)C[N-]S(=O)(=O)c1cc(Cl)sc1Cl ZINC000161476559 442002482 /nfs/dbraw/zinc/00/24/82/442002482.db2.gz UAOLPQHIXNNDDH-JTQLQIEISA-N 0 1 347.289 1.646 20 70 EDIDMN O=C(NCCCCN1CCOCC1)c1ccc(C(=O)NC2CC2)cc1 ZINC000159496809 206248394 /nfs/dbraw/zinc/24/83/94/206248394.db2.gz UMBZLCGKNQXRJD-UHFFFAOYSA-N 0 1 345.443 1.421 20 70 EDIDMN CC[C@H](CO)N1CCN([C@H]2CCCN(c3ccccc3F)C2=O)CC1 ZINC000159741418 206261373 /nfs/dbraw/zinc/26/13/73/206261373.db2.gz GQYCNUVUKPCUTL-QAPCUYQASA-N 0 1 349.450 1.710 20 70 EDIDMN Cc1ccc(-c2n[nH]c(NC(=O)CS(=O)(=O)CC(C)C)n2)o1 ZINC000160303730 206289309 /nfs/dbraw/zinc/28/93/09/206289309.db2.gz KGYXQSCPVZLVOQ-UHFFFAOYSA-N 0 1 326.378 1.382 20 70 EDIDMN COc1ccc(-c2cc(C(=O)NCCN3CCN(C)CC3)[nH]n2)cc1 ZINC000160390928 206294327 /nfs/dbraw/zinc/29/43/27/206294327.db2.gz ZOSCNLHCWNTUFY-UHFFFAOYSA-N 0 1 343.431 1.063 20 70 EDIDMN CCc1nc(CN[C@@H](CO)c2cccc(Br)c2)n[nH]1 ZINC000160746242 206311320 /nfs/dbraw/zinc/31/13/20/206311320.db2.gz UPVSUFCUVRHLSF-NSHDSACASA-N 0 1 325.210 1.953 20 70 EDIDMN C[C@@H](NCC(=O)NCC(F)(F)F)c1cccc(N2CCOC2=O)c1 ZINC000160565809 206304539 /nfs/dbraw/zinc/30/45/39/206304539.db2.gz MESMLMINUIUXKM-SNVBAGLBSA-N 0 1 345.321 1.972 20 70 EDIDMN CCN(CC)CCN(C(=O)c1cc[nH]c1C)[C@H]1CCS(=O)(=O)C1 ZINC000161502643 206353089 /nfs/dbraw/zinc/35/30/89/206353089.db2.gz BDDQIVLJARJVPA-AWEZNQCLSA-N 0 1 341.477 1.294 20 70 EDIDMN C[C@@H](c1ccncc1)N1CCC(NC(=O)N2CCN(C)C(=O)C2)CC1 ZINC000161166071 287156936 /nfs/dbraw/zinc/15/69/36/287156936.db2.gz DTHSRBULPZEDAW-AWEZNQCLSA-N 0 1 345.447 1.091 20 70 EDIDMN Cc1ccccc1[C@H](C)N[C@H](C)C(=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000159410275 302917681 /nfs/dbraw/zinc/91/76/81/302917681.db2.gz URJUCBRXVOQZCO-ZNMIVQPWSA-N 0 1 338.473 1.585 20 70 EDIDMN COc1ccc(Cn2cc(C(=O)N3C[C@H]4CCC[C@@H](C3)N4)cn2)cc1 ZINC000159455850 441815382 /nfs/dbraw/zinc/81/53/82/441815382.db2.gz MMCBKFZGFBGBRY-CALCHBBNSA-N 0 1 340.427 1.907 20 70 EDIDMN CN1CCO[C@H]2CN(C(=O)c3cc(-c4ccc(Cl)cc4)[nH]n3)C[C@@H]21 ZINC000159654716 441827424 /nfs/dbraw/zinc/82/74/24/441827424.db2.gz QSPCLBHPEYOGNW-HOTGVXAUSA-N 0 1 346.818 1.885 20 70 EDIDMN Cc1ccc(-c2n[nH]c(NC(=O)c3ccc(OCC(N)=O)cc3)n2)o1 ZINC000160418173 441880384 /nfs/dbraw/zinc/88/03/84/441880384.db2.gz BURBZAZYEKVVCF-UHFFFAOYSA-N 0 1 341.327 1.490 20 70 EDIDMN C[C@@H](c1ccncc1)N1CCC(NC(=O)N2CCC[C@H](O)C2)CC1 ZINC000161182086 441968563 /nfs/dbraw/zinc/96/85/63/441968563.db2.gz OPGMCUYXQCQVNY-YOEHRIQHSA-N 0 1 332.448 1.773 20 70 EDIDMN 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