smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCc3c(Cl)cccc31)CC2 ZINC000028886359 204883200 /nfs/dbraw/zinc/88/32/00/204883200.db2.gz PHIUGKIKOMWSRX-OAQYLSRUSA-N 0 3 395.934 4.146 1 0 GIAFHN O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2)C(F)(F)F ZINC000036381539 205015336 /nfs/dbraw/zinc/01/53/36/205015336.db2.gz QACOGNLQPASLTK-UHFFFAOYSA-N 0 3 383.420 4.171 3 0 GIAFHN COc1ccc(N2CCc3c2nccc3-n2ccc(-c3nccs3)n2)c(C)c1 ZINC000040392940 205062282 /nfs/dbraw/zinc/06/22/82/205062282.db2.gz HMVLOWFVCNHGKR-UHFFFAOYSA-N 0 3 389.484 4.402 1 0 GIAFHN COc1ccc([C@@H](Cc2ccc(C(F)(F)F)cc2)c2cn(C)c(N)n2)cc1 ZINC000045261090 205093907 /nfs/dbraw/zinc/09/39/07/205093907.db2.gz DVSAFYDQSGWQHQ-QGZVFWFLSA-N 0 3 375.394 4.404 1 0 GIAFHN CC[C@@H](c1ccn2c(c1)nc(-c1ccc(F)cc1)c2-c1ccnc(N)n1)N(C)C ZINC000040973465 205076546 /nfs/dbraw/zinc/07/65/46/205076546.db2.gz PKWNHRGUHZKXHZ-SFHVURJKSA-N 0 3 390.466 4.192 1 0 GIAFHN COc1ccccc1-c1ccc([C@@H]2[C@@H]3CN(Cc4cccc(F)c4)C[C@H]2N3)cc1 ZINC000100109288 205604108 /nfs/dbraw/zinc/60/41/08/205604108.db2.gz KQECXYVMHINSBB-FVRPBGSPSA-N 0 3 388.486 4.441 1 0 GIAFHN O=C(Nc1ccc(N2CCNCC2)cc1)c1cccc(-c2ccc(Cl)cc2)n1 ZINC000084635929 136174967 /nfs/dbraw/zinc/17/49/67/136174967.db2.gz PDVROLFZQHGTNZ-UHFFFAOYSA-N 0 3 392.890 4.064 1 0 GIAFHN CCN1CCN(c2ccc(NC(=O)c3ccc(-c4ccncc4)cc3)cc2)CC1 ZINC000096273162 136185987 /nfs/dbraw/zinc/18/59/87/136185987.db2.gz RIFLCDPHPIHWOH-UHFFFAOYSA-N 0 3 386.499 4.143 1 0 GIAFHN Cn1cccc1C(=O)N1CCC2(CN(C(c3ccccc3)c3ccccc3)C2)CC1 ZINC000003955723 204022898 /nfs/dbraw/zinc/02/28/98/204022898.db2.gz SRYDGBDFOYHQSW-UHFFFAOYSA-N 0 3 399.538 4.353 1 0 GIAFHN c1c(-c2cccc3ccccc32)nnn1C[C@@H]1Cc2c3ccccc3[nH]c2CN1 ZINC000064526429 205190816 /nfs/dbraw/zinc/19/08/16/205190816.db2.gz OFZLBWHZZNDTJA-KRWDZBQOSA-N 0 3 379.467 4.294 1 0 GIAFHN Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CCN(C3CCC3)C2)cc1 ZINC000072122668 205307147 /nfs/dbraw/zinc/30/71/47/205307147.db2.gz DNXMXCCCVCPJES-OAQYLSRUSA-N 0 3 388.515 4.033 1 0 GIAFHN Nc1nc2c(c(-c3ccccc3)n1)C(=O)c1ccc(CN3C4CCC3CC4)cc1-2 ZINC000095556400 205496265 /nfs/dbraw/zinc/49/62/65/205496265.db2.gz CTSJRKVVECGHGZ-UHFFFAOYSA-N 0 3 382.467 4.064 1 0 GIAFHN c1[nH]c2ccccc2c1[C@@H]1CC[C@@H](CCN2CCN(c3ncccn3)CC2)CC1 ZINC000100788538 136189315 /nfs/dbraw/zinc/18/93/15/136189315.db2.gz NHQJFVWHLAYQQH-BGYRXZFFSA-N 0 3 389.547 4.444 1 0 GIAFHN Cc1cc(O)ccc1N1CCc2c1nccc2-n1ccc(-c2nccs2)n1 ZINC000040393489 205062838 /nfs/dbraw/zinc/06/28/38/205062838.db2.gz VPBAFPNBOIHJCC-UHFFFAOYSA-N 0 3 375.457 4.099 1 0 GIAFHN CCN(CC)Cc1ccn2c(c1)nc(-c1ccc(F)cc1)c2-c1ccnc(N)n1 ZINC000040431387 205065443 /nfs/dbraw/zinc/06/54/43/205065443.db2.gz COOFWQXXHSPUHN-UHFFFAOYSA-N 0 3 390.466 4.021 1 0 GIAFHN COc1ccc([C@H](Cc2ccc(C(F)(F)F)cc2)c2cn(C)c(N)n2)cc1 ZINC000045261087 205094416 /nfs/dbraw/zinc/09/44/16/205094416.db2.gz DVSAFYDQSGWQHQ-KRWDZBQOSA-N 0 3 375.394 4.404 1 0 GIAFHN CCN1CC(=Cc2ccc(C)cc2)C2=NC(=S)N[C@@H](c3ccc(C)cc3)C2C1 ZINC000064448649 205190727 /nfs/dbraw/zinc/19/07/27/205190727.db2.gz SQIIYCCGOMTDRN-IMEWXKHHSA-N 0 3 389.568 4.495 1 0 GIAFHN CCN1CCN(c2ccc(NC(=O)c3ccc(-c4cccnc4)cc3)cc2)CC1 ZINC000096273163 136186103 /nfs/dbraw/zinc/18/61/03/136186103.db2.gz JODWAKUMHSELQZ-UHFFFAOYSA-N 0 3 386.499 4.143 1 0 GIAFHN Brc1ccc2c(c1)CC=C(c1ccccc1)C(N1CCNCC1)=N2 ZINC000049918215 205130147 /nfs/dbraw/zinc/13/01/47/205130147.db2.gz UCWFTHFVWCMNCJ-UHFFFAOYSA-N 0 3 382.305 4.024 1 0 GIAFHN COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(Br)cc1)N2C/C=C/CF ZINC000058541423 205177326 /nfs/dbraw/zinc/17/73/26/205177326.db2.gz FXIKVFNIIRHKBX-MBHMRJJTSA-N 0 3 396.300 4.084 1 0 GIAFHN CCOc1cccc(C2(N3CCN(c4cccnc4)CC3)[C@@H]3CC(C)C[C@@H]32)c1 ZINC000096272394 136186024 /nfs/dbraw/zinc/18/60/24/136186024.db2.gz CUKMJOAAPROTTA-SYQRVOMBSA-N 0 3 377.532 4.174 1 0 GIAFHN CC(C)N(C)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 ZINC000011842088 204357197 /nfs/dbraw/zinc/35/71/97/204357197.db2.gz IQISZLIKPMWJRU-UHFFFAOYSA-N 0 3 380.532 4.253 3 0 GIAFHN O=C1c2ccccc2C(=O)N1CCCCN1[C@@H]2CC[C@H]1Cc1[nH]c3ccccc3c12 ZINC000012356341 204399903 /nfs/dbraw/zinc/39/99/03/204399903.db2.gz ZFVCOZSVRXMIIP-KSFYIVLOSA-N 0 3 399.494 4.306 1 0 GIAFHN COc1ccc(C(=O)NC2CCN(Cc3ccc4cc(F)ccc4c3)CC2)cc1 ZINC000029123156 204886376 /nfs/dbraw/zinc/88/63/76/204886376.db2.gz VWTJMAOQPMDKDB-UHFFFAOYSA-N 0 3 392.474 4.382 1 0 GIAFHN O=C(CCN1CCCCC1)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c31 ZINC000040866605 205074433 /nfs/dbraw/zinc/07/44/33/205074433.db2.gz ICIBQROZYPIRAW-UHFFFAOYSA-N 0 3 385.467 4.261 1 0 GIAFHN CCOC(=O)C[C@@H]1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1 ZINC000053226583 205134473 /nfs/dbraw/zinc/13/44/73/205134473.db2.gz BVOZTBCOMSOLRD-SFHVURJKSA-N 0 3 385.529 4.134 1 0 GIAFHN Fc1cnc(N2CCC(N[C@H](c3ccc(Cl)cc3)c3cccnc3)CC2)nc1 ZINC000072103017 205303448 /nfs/dbraw/zinc/30/34/48/205303448.db2.gz WSRCMDLYWFLWNE-HXUWFJFHSA-N 0 3 397.885 4.012 1 0 GIAFHN c1cnc2c(c1)cccc2-c1nnc(N2CCC(N3CCCCC3)CC2)s1 ZINC000084652323 205398025 /nfs/dbraw/zinc/39/80/25/205398025.db2.gz XZVMPANJGAEMPG-UHFFFAOYSA-N 0 3 379.533 4.208 1 0 GIAFHN O=c1[nH]c(CCCN2CC=C(c3ccc(F)cc3)CC2)nc2c(Cl)cccc12 ZINC000003820641 204019858 /nfs/dbraw/zinc/01/98/58/204019858.db2.gz ACCULLWIBRVLMN-UHFFFAOYSA-N 0 3 397.881 4.438 1 0 GIAFHN COc1cccc([C@@H](N)c2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1 ZINC000049089730 205126144 /nfs/dbraw/zinc/12/61/44/205126144.db2.gz LIRJSHARPOXCLR-LJQANCHMSA-N 0 3 376.485 4.306 1 0 GIAFHN CN(C)CCn1cc2c(n1)N(C)c1ccc(Cl)cc1N(c1ccccc1)C2=O ZINC000066252838 205241748 /nfs/dbraw/zinc/24/17/48/205241748.db2.gz KQKFPMCHVHBOJI-UHFFFAOYSA-N 0 3 395.894 4.158 1 0 GIAFHN NC(=[NH2+])c1cccc(-c2cccc([C@H](CCCNc3ccncc3)C(=O)[O-])c2)c1 ZINC000003815585 204019242 /nfs/dbraw/zinc/01/92/42/204019242.db2.gz FJEAIYBDDQAFGU-NRFANRHFSA-N 0 3 388.471 4.093 1 0 in-vitro GIAFHN Cc1cc2nc(C3CCN(C[C@H]4COc5ccccc5O4)CC3)[nH]c2cc1C ZINC000004967396 204097144 /nfs/dbraw/zinc/09/71/44/204097144.db2.gz AFVPSEWUXQUXPL-SFHVURJKSA-N 0 3 377.488 4.199 3 0 GIAFHN CCc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=O)Nc3ccccc3)cc2c1 ZINC000008582743 204280599 /nfs/dbraw/zinc/28/05/99/204280599.db2.gz JBOMHIUVLRMMRT-UHFFFAOYSA-N 0 3 392.503 4.099 3 0 GIAFHN COc1ccc2c(c1)CCN2c1cc(-n2ccc(-c3nccs3)n2)cc(C)n1 ZINC000040393172 205062901 /nfs/dbraw/zinc/06/29/01/205062901.db2.gz DFSWHVKCNMWGJB-UHFFFAOYSA-N 0 3 389.484 4.402 1 0 GIAFHN CN(C)CCN1C(=O)c2cccc3c(SCc4ccccc4)ccc(c32)C1=O ZINC000040891509 205073698 /nfs/dbraw/zinc/07/36/98/205073698.db2.gz RGIZPGILROHVQE-UHFFFAOYSA-N 0 3 390.508 4.290 1 0 GIAFHN C[C@@H]1CC[C@H](C)N1Cc1cccc2c1-c1nc(N)nc(-c3ccccc3)c1C2=O ZINC000049048562 205125679 /nfs/dbraw/zinc/12/56/79/205125679.db2.gz UMJOOJXWGPXRLE-GASCZTMLSA-N 0 3 384.483 4.310 1 0 GIAFHN COc1ccc(-c2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1 ZINC000084730158 205399105 /nfs/dbraw/zinc/39/91/05/205399105.db2.gz KQJLPEVBVSGABG-UHFFFAOYSA-N 0 3 379.456 4.250 1 0 GIAFHN c1nn2cc(-c3ccc(OCCN4CCCCC4)cc3)cnc2c1-c1cccnc1 ZINC000013819816 581093198 /nfs/dbraw/zinc/09/31/98/581093198.db2.gz CXMKJARIDJFGGI-UHFFFAOYSA-N 0 3 399.498 4.323 1 0 GIAFHN CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(OC(C)=O)cc3)ccc2n1 ZINC000036351716 205013174 /nfs/dbraw/zinc/01/31/74/205013174.db2.gz WWSIPZXUTDAWFG-KPKJPENVSA-N 0 3 389.455 4.347 1 0 GIAFHN CC(C)(C)[C@@H](CO)NCc1coc2cccc(OCC3CCCCC3)c2c1=O ZINC000053314088 205135008 /nfs/dbraw/zinc/13/50/08/205135008.db2.gz OEQMESOVIVPDBC-HXUWFJFHSA-N 0 3 387.520 4.249 1 0 GIAFHN O=C(Nc1ccc(N2CCNCC2)c(F)c1)c1ccc(-c2ccc(Cl)cc2)o1 ZINC000084636070 136174990 /nfs/dbraw/zinc/17/49/90/136174990.db2.gz IMZWHTLABIYNHC-UHFFFAOYSA-N 0 3 399.853 4.401 1 0 GIAFHN Cn1ccc(-c2ccc3c(c2)[C@H](N2CCN(C)CC2)Cc2ccccc2S3)n1 ZINC000064548985 222074199 /nfs/dbraw/zinc/07/41/99/222074199.db2.gz WASDQAJQWQDOQW-OAQYLSRUSA-N 0 3 390.556 4.083 1 0 GIAFHN NCc1ccoc1CN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21 ZINC000066101752 222137664 /nfs/dbraw/zinc/13/76/64/222137664.db2.gz WZCODHDIGWESMW-FQEVSTJZSA-N 0 3 387.487 4.089 1 0 GIAFHN O=C1NCCN1CCN1CCC[C@H](c2c3ccccc3[nH]c2-c2ccccc2)C1 ZINC000013862734 207002904 /nfs/dbraw/zinc/00/29/04/207002904.db2.gz XTOXNGQJKCDLHX-IBGZPJMESA-N 0 3 388.515 4.040 1 0 GIAFHN CCCN1CCN([C@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1 ZINC000022939509 207266536 /nfs/dbraw/zinc/26/65/36/207266536.db2.gz IQBKPSJJCJIRLC-XMMPIXPASA-N 0 3 393.575 4.286 1 0 GIAFHN O=C(c1ccco1)N(c1ccccn1)C1CCN(CCc2ccccc2)CC1 ZINC000027733241 207330775 /nfs/dbraw/zinc/33/07/75/207330775.db2.gz WEEGLWYPSROLFW-UHFFFAOYSA-N 0 3 375.472 4.029 1 0 GIAFHN CN(C)[C@@H]1Cc2ccccc2C[C@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1 ZINC000029548276 207364000 /nfs/dbraw/zinc/36/40/00/207364000.db2.gz NYTWGNMAJGEHGJ-RTBURBONSA-N 0 3 377.315 4.163 1 0 GIAFHN Cc1cc(O)c([C@H](c2ccccc2)N2CCCCC2)c(=O)n1Cc1ccco1 ZINC000020604670 207205972 /nfs/dbraw/zinc/20/59/72/207205972.db2.gz UPVZCAYDQHCRKE-QFIPXVFZSA-N 0 3 378.472 4.079 1 0 aggregator GIAFHN CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2cccc(Cl)c2)c2ccccc12 ZINC000028525877 207343738 /nfs/dbraw/zinc/34/37/38/207343738.db2.gz HGVTZDORLFUYHV-KRWDZBQOSA-N 0 3 388.920 4.168 1 0 GIAFHN Nc1nc2c(c(-c3ccccc3)n1)C(=O)c1cccc(CN3CCCCCC3)c1-2 ZINC000049053467 581093584 /nfs/dbraw/zinc/09/35/84/581093584.db2.gz PXTIQIKLYOQPFC-UHFFFAOYSA-N 0 3 384.483 4.313 1 0 GIAFHN COc1ccc(-c2c3nc(N)n(C)c3cc3cc(OC)c(OC)c(OC)c32)cc1 ZINC000103158980 206262973 /nfs/dbraw/zinc/26/29/73/206262973.db2.gz LFZBJMWIAAPZLM-UHFFFAOYSA-N 0 3 393.443 4.010 3 0 GIAFHN FC(F)(F)c1ccc2nc(N3CCNCC3)c(Sc3ccccc3)nc2c1 ZINC000025967429 207307508 /nfs/dbraw/zinc/30/75/08/207307508.db2.gz OBRJYVVLWMQMIE-UHFFFAOYSA-N 0 3 390.434 4.209 1 0 GIAFHN COc1ccc([C@@H]2CC=CCN([C@@H](CN3CCCC3)c3ccccc3)C2=O)cc1 ZINC000028383868 207340310 /nfs/dbraw/zinc/34/03/10/207340310.db2.gz UUZWUUSCTGUCEH-ZEQRLZLVSA-N 0 3 390.527 4.404 1 0 GIAFHN COc1ccc([C@H]2CC=CCN([C@@H](CN3CCCC3)c3ccccc3)C2=O)cc1 ZINC000028383873 207340604 /nfs/dbraw/zinc/34/06/04/207340604.db2.gz UUZWUUSCTGUCEH-RPWUZVMVSA-N 0 3 390.527 4.404 1 0 GIAFHN COc1ccc([C@H]2CC=CCN([C@H](CN3CCCC3)c3ccccc3)C2=O)cc1 ZINC000028383883 207340827 /nfs/dbraw/zinc/34/08/27/207340827.db2.gz UUZWUUSCTGUCEH-DNQXCXABSA-N 0 3 390.527 4.404 1 0 GIAFHN CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccc(Cl)s2)c2ccccc12 ZINC000028525792 207343664 /nfs/dbraw/zinc/34/36/64/207343664.db2.gz LAQSHBWWRPPHMF-AWEZNQCLSA-N 0 3 394.949 4.230 1 0 GIAFHN COc1ccc([C@@H](N)c2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)cc1 ZINC000049045247 207705983 /nfs/dbraw/zinc/70/59/83/207705983.db2.gz WOXPVFLBCQFWPE-LJQANCHMSA-N 0 3 376.485 4.306 1 0 GIAFHN OCCN1CCN([C@H]2C[C@H](c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1 ZINC000000596855 206308329 /nfs/dbraw/zinc/30/83/29/206308329.db2.gz KZIRWQDAAMOPNE-NQIIRXRSSA-N 0 3 391.342 4.180 1 0 GIAFHN O[C@@H](CN1CCC2(CCc3ccccc32)CC1)c1cccc(Br)c1 ZINC000013766746 207000151 /nfs/dbraw/zinc/00/01/51/207000151.db2.gz DXHPZDGAIGSHFQ-FQEVSTJZSA-N 0 3 386.333 4.463 1 0 GIAFHN O=C1NCCN1CCN1CCC(c2c3ccccc3[nH]c2-c2ccccc2)CC1 ZINC000026644338 207318142 /nfs/dbraw/zinc/31/81/42/207318142.db2.gz YPEDAOFPNYLNPM-UHFFFAOYSA-N 0 3 388.515 4.040 1 0 GIAFHN CN(CC[C@@H]1CN(C)C(=S)c2cccnc2O1)Cc1ccc(C(C)(C)C)cc1 ZINC000026279610 207312032 /nfs/dbraw/zinc/31/20/32/207312032.db2.gz XJBVHMJFSVNXIB-LJQANCHMSA-N 0 3 397.588 4.270 1 0 GIAFHN CN(C)CCN1C(=O)c2cccc3nc(-c4ccc5ccccc5c4)cc(c32)C1=O ZINC000026294695 207312170 /nfs/dbraw/zinc/31/21/70/207312170.db2.gz MQOXSMNNNPYKOX-UHFFFAOYSA-N 0 3 395.462 4.213 1 0 GIAFHN CN1CC=C(c2cn(S(=O)(=O)c3cccc(Cl)c3)c3ccccc23)CC1 ZINC000028130446 207334934 /nfs/dbraw/zinc/33/49/34/207334934.db2.gz FPRZVIQCJRSZQP-UHFFFAOYSA-N 0 3 386.904 4.251 1 0 GIAFHN CCC(=O)N(c1ccc(Cl)c(Cl)c1)[C@@H]1CCC[C@H]1N(C)CCN(C)C ZINC000028243563 207338054 /nfs/dbraw/zinc/33/80/54/207338054.db2.gz GQMCGDJMEUHAGU-QZTJIDSGSA-N 0 3 386.367 4.151 1 0 GIAFHN O=Cc1ccc(-c2ccc(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)cc2)cc1 ZINC000028389758 207340470 /nfs/dbraw/zinc/34/04/70/207340470.db2.gz BHDBAXKIQHUACJ-XMMPIXPASA-N 0 3 384.479 4.170 1 0 GIAFHN 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