smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CCN(C)C)c1cc(-c2ccccn2)nc2ccccc21 ZINC000005840838 181288163 /nfs/dbraw/zinc/28/81/63/181288163.db2.gz MOQINZPSCFDGAK-UHFFFAOYSA-N 0 3 320.440 3.685 1 0 DHAFHN CC[C@@H](C)CN1CCc2c3c(c(OC)c(OC)c2C1)CCC3 ZINC000006411715 181338770 /nfs/dbraw/zinc/33/87/70/181338770.db2.gz DRBYCRJHXINHED-CYBMUJFWSA-N 0 3 303.446 3.597 1 0 DHAFHN CCCCCC(=O)N[C@@H]1CCCc2nc3ccccc3c(N)c21 ZINC000003802304 181046142 /nfs/dbraw/zinc/04/61/42/181046142.db2.gz JUTRHMRTBXPPIH-MRXNPFEDSA-N 0 3 311.429 3.891 1 0 DHAFHN CCCCCN1CCC2(CC1)O[C@H](OC)Cc1sccc12 ZINC000040954634 183151461 /nfs/dbraw/zinc/15/14/61/183151461.db2.gz JVKKJHIXRIZNIE-INIZCTEOSA-N 0 3 309.475 3.775 1 0 DHAFHN CCN(CCN(C)C)c1cc(-c2cccnc2)nc2ccccc21 ZINC000005840851 181288120 /nfs/dbraw/zinc/28/81/20/181288120.db2.gz MLHSFWKDWVSUMO-UHFFFAOYSA-N 0 3 320.440 3.685 1 0 DHAFHN Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)cc(F)c1 ZINC000043063381 183333379 /nfs/dbraw/zinc/33/33/79/183333379.db2.gz YOLACCQKPJWLBG-DOMZBBRYSA-N 0 3 323.362 3.654 1 0 DHAFHN CC(C)NC(=O)[C@@]1(C)CCCN1Cc1csc2ccccc12 ZINC000061908983 184194533 /nfs/dbraw/zinc/19/45/33/184194533.db2.gz WXLJBQVCCUSCLT-GOSISDBHSA-N 0 3 316.470 3.780 3 0 DHAFHN CC1(C)[C@@H]2C[C@H]1C(CN1CCN(Cc3ccccc3)CC1)=CC2 ZINC000019633310 563416024 /nfs/dbraw/zinc/41/60/24/563416024.db2.gz VYDSERDQKGBGPN-PMACEKPBSA-N 0 3 310.485 3.797 1 0 DHAFHN Cc1ccc(Cn2c3ccccc3nc2[C@H]2CNCCS2)cc1 ZINC000073225038 191295513 /nfs/dbraw/zinc/29/55/13/191295513.db2.gz MCVGJQYUOLRXOM-GOSISDBHSA-N 0 3 323.465 3.771 1 0 DHAFHN N[C@@H](Cc1ccc(F)cc1)c1csc(Nc2ccccn2)n1 ZINC000061897643 184193711 /nfs/dbraw/zinc/19/37/11/184193711.db2.gz ZOERAANOXICVOO-ZDUSSCGKSA-N 0 3 314.389 3.663 3 0 DHAFHN Cc1cn2c(cn1)nc(-c1ccccc1)c2CN1CCCCC1 ZINC000064447744 184297613 /nfs/dbraw/zinc/29/76/13/184297613.db2.gz OPAHUGQNUZLLLW-UHFFFAOYSA-N 0 3 306.413 3.691 1 0 DHAFHN CCC(=O)N(c1ccccc1)[C@@H]1CCN(CCc2ccccc2)C1 ZINC000003619633 181042094 /nfs/dbraw/zinc/04/20/94/181042094.db2.gz HTOGMSKHUWQFKF-HXUWFJFHSA-N 0 3 322.452 3.747 1 0 DHAFHN COc1c2occc2c(CN2CCCCC2)c2ccc(=O)oc21 ZINC000005998700 181304057 /nfs/dbraw/zinc/30/40/57/181304057.db2.gz NWJNQBNBSFUILJ-UHFFFAOYSA-N 0 3 313.353 3.534 1 0 DHAFHN CCC(=O)N(c1ccc(F)c(Cl)c1)[C@@H]1CCC[C@@H]1N(C)C ZINC000028235088 182515230 /nfs/dbraw/zinc/51/52/30/182515230.db2.gz YHLQCBXKRNEPGX-LSDHHAIUSA-N 0 3 312.816 3.705 1 0 DHAFHN C[C@H](NC1CCCCC1)C(=O)Nc1nsc2ccccc21 ZINC000040405071 183062172 /nfs/dbraw/zinc/06/21/72/183062172.db2.gz UKEINSQNPPOCRC-NSHDSACASA-N 0 3 303.431 3.546 1 0 DHAFHN CO[C@@H]1Cc2sccc2C2(CCN(CC=C(C)C)CC2)O1 ZINC000040956141 183151544 /nfs/dbraw/zinc/15/15/44/183151544.db2.gz AOCHGAMNUIJVHV-INIZCTEOSA-N 0 3 307.459 3.551 1 0 DHAFHN Cc1ccccc1[C@]1([C@H](O)[C@H]2CN3CCC2CC3)C=CC=C[C@H]1C ZINC000306121535 231081511 /nfs/dbraw/zinc/08/15/11/231081511.db2.gz HTPJXSWMZMSOOU-YKWDRNOUSA-N 0 3 323.480 3.698 2 0 DHAFHN COc1cc2c(cc1OC)[C@H]1[C@H]3CCCC[C@@H]3CCN1CC2 ZINC000005955846 181300817 /nfs/dbraw/zinc/30/08/17/181300817.db2.gz JOBJVIZEZUJEBB-FRIZHTMISA-N 0 3 301.430 3.813 1 0 DHAFHN CC(C)[C@@H](N)c1csc(Nc2ccc(C(F)(F)F)cn2)n1 ZINC000061929120 184196192 /nfs/dbraw/zinc/19/61/92/184196192.db2.gz ITRXDIKPGHWWJZ-LLVKDONJSA-N 0 3 316.352 3.956 3 0 DHAFHN COc1cc2c(cc1OC)[C@H](CC1=CCC=C(OC)C1)NCC2 ZINC000005848732 181289174 /nfs/dbraw/zinc/28/91/74/181289174.db2.gz HULDQPCWZJKPAY-KRWDZBQOSA-N 0 3 315.413 3.531 1 0 DHAFHN CN(C)CCC(=O)c1cc2c(c(C(C)(C)C)c1)OCC2(C)C ZINC000040465755 183072394 /nfs/dbraw/zinc/07/23/94/183072394.db2.gz DFFUXVKQCYVCGB-UHFFFAOYSA-N 0 3 303.446 3.789 1 0 DHAFHN Cc1nnc(C)n1-c1ccc(Cl)cc1[C@H](N)c1ccccc1 ZINC000148890462 186046200 /nfs/dbraw/zinc/04/62/00/186046200.db2.gz HXJJTFUVZQIEFZ-QGZVFWFLSA-N 0 3 312.804 3.586 1 0 DHAFHN C[C@@H]1CN(Cc2ccc(-c3ccc(CN(C)C)cc3)cc2)C(=O)O1 ZINC000040938493 183149708 /nfs/dbraw/zinc/14/97/08/183149708.db2.gz RJMDBPXEXJQOLC-OAHLLOKOSA-N 0 3 324.424 3.756 1 0 DHAFHN Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(C)c1-c1ccc(F)c(F)c1 ZINC000043025366 183331232 /nfs/dbraw/zinc/33/12/32/183331232.db2.gz WNFYOZDXOXMVKJ-OLZOCXBDSA-N 0 3 323.362 3.654 1 0 DHAFHN C[C@@H]1CCC[C@H](NCc2coc(-c3ccc(O)cc3)n2)[C@@H]1C ZINC000072183258 191071817 /nfs/dbraw/zinc/07/18/17/191071817.db2.gz GSXNBIHHVGTEKJ-XNJGSVPQSA-N 0 3 300.402 3.962 1 0 DHAFHN COc1cc(OC)c(-c2ccc(O)cc2)c2c1CNC(C)(C)C2 ZINC000003962822 181059770 /nfs/dbraw/zinc/05/97/70/181059770.db2.gz RJXFBXNLLZLXGV-UHFFFAOYSA-N 0 3 313.397 3.501 1 0 DHAFHN CCN(CCN(C)C)c1cc(-c2ccncc2)nc2ccccc21 ZINC000005840857 181288179 /nfs/dbraw/zinc/28/81/79/181288179.db2.gz OOOFPXGKMQROHI-UHFFFAOYSA-N 0 3 320.440 3.685 1 0 DHAFHN Cc1ccc2snc(NC(=O)[C@H](C)NC3CCCCC3)c2c1 ZINC000040977246 183154174 /nfs/dbraw/zinc/15/41/74/183154174.db2.gz ILCFOPIURCNHCV-LBPRGKRZSA-N 0 3 317.458 3.854 1 0 DHAFHN COC[C@]12C[C@@]1(c1ccc(Cl)c(Cl)c1)CCN(C)C2 ZINC000096901219 185390436 /nfs/dbraw/zinc/39/04/36/185390436.db2.gz LNWGBLPMTUFHJM-HUUCEWRRSA-N 0 3 300.229 3.603 1 0 DHAFHN O=C1CCc2cc3c(c4c5c(cccc5Cl)n1c42)CCNC3 ZINC000013558704 181861776 /nfs/dbraw/zinc/86/17/76/181861776.db2.gz VETMSBQYQCVNTI-UHFFFAOYSA-N 0 3 310.784 3.680 1 0 DHAFHN CC(C)NC(=O)[C@]1(C)CCCN1Cc1csc2ccccc12 ZINC000061908982 184194595 /nfs/dbraw/zinc/19/45/95/184194595.db2.gz WXLJBQVCCUSCLT-SFHVURJKSA-N 0 3 316.470 3.780 3 0 DHAFHN CC(C)[C@@H](c1nnnn1C1CCCC1)N(C)C1CCCCC1 ZINC000004190514 181083958 /nfs/dbraw/zinc/08/39/58/181083958.db2.gz VZBFECGBKIHSLU-INIZCTEOSA-N 0 3 305.470 3.750 3 0 DHAFHN CCCN1Cc2cccc3[nH]c(=O)n(c32)[C@H](c2ccccc2)C1 ZINC000006380282 181335908 /nfs/dbraw/zinc/33/59/08/181335908.db2.gz KNWKLRLXJUXIEP-KRWDZBQOSA-N 0 3 307.397 3.557 1 0 DHAFHN Cc1cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1 ZINC000058602813 184124498 /nfs/dbraw/zinc/12/44/98/184124498.db2.gz FJEDEPBFKRNUAO-UHFFFAOYSA-N 0 3 321.211 3.779 1 0 DHAFHN CCn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O ZINC000072105383 191036827 /nfs/dbraw/zinc/03/68/27/191036827.db2.gz RUISLPRFZCDNNT-UHFFFAOYSA-N 0 3 312.800 3.801 1 0 DHAFHN c1ccc2c(c1)Cc1ccccc1N1O[C@@H](CN3CCCC3)C[C@H]21 ZINC000013436934 181849657 /nfs/dbraw/zinc/84/96/57/181849657.db2.gz SHNQYDFOONPSKV-WIYYLYMNSA-N 0 3 320.436 3.938 1 0 DHAFHN CC(C)[C@@H]1N2CCCC[C@@H]2[C@@H]2c3[nH]c4ccccc4c3CCN21 ZINC000019328390 182115552 /nfs/dbraw/zinc/11/55/52/182115552.db2.gz KAPLWYIKWWQMQW-MISYRCLQSA-N 0 3 309.457 3.917 1 0 DHAFHN c1csc(CN2CCC[C@@H](Nc3ccc4n[nH]cc4c3)C2)c1 ZINC000028640368 581092376 /nfs/dbraw/zinc/09/23/76/581092376.db2.gz BTFXRESVGZYZQN-OAHLLOKOSA-N 0 3 312.442 3.701 1 0 DHAFHN CO[C@H]1O[C@@]2(CCN(CCc3ccccc3)C2)c2ccccc21 ZINC000084730038 192462487 /nfs/dbraw/zinc/46/24/87/192462487.db2.gz NFJZXOGXNFLZDN-VQTJNVASSA-N 0 3 309.409 3.506 1 0 DHAFHN CCCCCCOc1ccc(C(=O)CCN(C)C)c(N(C)C)c1 ZINC000042989101 183326380 /nfs/dbraw/zinc/32/63/80/183326380.db2.gz YJUFQRISAJWTSK-UHFFFAOYSA-N 0 3 320.477 3.846 1 0 DHAFHN Cc1ccc(Oc2cc(OCCF)ccc2CN(C)C)c(N)c1 ZINC000045336242 183498134 /nfs/dbraw/zinc/49/81/34/183498134.db2.gz ICYDUOWTRYFBOY-UHFFFAOYSA-N 0 3 318.392 3.779 1 0 DHAFHN CCN(CC)CC(=O)N[C@H]1c2ccccc2Oc2c(C)cccc21 ZINC000005722580 181277043 /nfs/dbraw/zinc/27/70/43/181277043.db2.gz MUWUAXSKRJVAGF-IBGZPJMESA-N 0 3 324.424 3.648 1 0 DHAFHN CC(C)CN1CCC[C@@H]1c1ccc(C(=O)N2CCCC2)s1 ZINC000023479078 182361274 /nfs/dbraw/zinc/36/12/74/182361274.db2.gz WDELSTYPHASMKA-CQSZACIVSA-N 0 3 306.475 3.777 1 0 DHAFHN CC1(C)[C@H]2C[C@@H]1C(CN1CCN(Cc3ccccc3)CC1)=CC2 ZINC000019633314 563416340 /nfs/dbraw/zinc/41/63/40/563416340.db2.gz VYDSERDQKGBGPN-WOJBJXKFSA-N 0 3 310.485 3.797 1 0 DHAFHN CO[C@H]1Cc2sccc2C2(CCN(CC=C(C)C)CC2)O1 ZINC000040956138 183151568 /nfs/dbraw/zinc/15/15/68/183151568.db2.gz AOCHGAMNUIJVHV-MRXNPFEDSA-N 0 3 307.459 3.551 1 0 DHAFHN CCCCCCOc1ccc(C(=O)CCN(C)C)cc1OC ZINC000042920139 183318664 /nfs/dbraw/zinc/31/86/64/183318664.db2.gz HMTHCZRAGBOZBV-UHFFFAOYSA-N 0 3 307.434 3.789 1 0 DHAFHN Cc1cccc(Cl)c1Oc1cccc(F)c1OC1CNC1 ZINC000066262208 184399785 /nfs/dbraw/zinc/39/97/85/184399785.db2.gz VHKIHYNCEPOAKX-UHFFFAOYSA-N 0 3 307.752 3.930 1 0 DHAFHN COCCN1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1 ZINC000095584141 185381810 /nfs/dbraw/zinc/38/18/10/185381810.db2.gz RZPGXWQFZWSYES-ZDUSSCGKSA-N 0 3 300.229 3.985 1 0 DHAFHN COc1cccc(Cn2c3ccccc3nc2[C@@H](N)C(C)C)c1 ZINC000072116826 191039537 /nfs/dbraw/zinc/03/95/37/191039537.db2.gz POIJIJWTBJAPET-SFHVURJKSA-N 0 3 309.413 3.749 1 0 DHAFHN CCC[C@H](N)c1nc2ccccc2n1Cc1cccc(OC)c1 ZINC000072119736 191040998 /nfs/dbraw/zinc/04/09/98/191040998.db2.gz PZQXZXVBKKWTBW-INIZCTEOSA-N 0 3 309.413 3.893 1 0 DHAFHN CC(C)Cn1c(CN)c(-c2ccccc2)c2ccccc2c1=O ZINC000040975772 183153388 /nfs/dbraw/zinc/15/33/88/183153388.db2.gz ACLHQUPQJWHLFP-UHFFFAOYSA-N 0 3 306.409 3.783 1 0 DHAFHN CN(C)c1cc(N)c2c3c(n(Cc4ccccc4)c2n1)CCCC3 ZINC000043073216 183334551 /nfs/dbraw/zinc/33/45/51/183334551.db2.gz GNHCVIJSWBFLGB-UHFFFAOYSA-N 0 3 320.440 3.612 1 0 DHAFHN Cc1cc(CN(C)c2ccc3c4c(ccc(C)c42)C(=N)N3)ccn1 ZINC000013741458 581093195 /nfs/dbraw/zinc/09/31/95/581093195.db2.gz CQYKHBZGISRXRV-UHFFFAOYSA-N 0 3 316.408 3.838 1 0 DHAFHN COc1cc(C)ccc1Sc1ccccc1N1CCNCC1 ZINC000095563090 185379957 /nfs/dbraw/zinc/37/99/57/185379957.db2.gz QNJWNYDKHQYCPI-UHFFFAOYSA-N 0 3 314.454 3.564 1 0 DHAFHN CCCCCCOc1ccc2c(c1)CC[C@H](CN(C)C)C2=O ZINC000043060661 183332491 /nfs/dbraw/zinc/33/24/91/183332491.db2.gz MXQBWNIPLBKLFS-MRXNPFEDSA-N 0 3 303.446 3.952 1 0 DHAFHN CC(C)=CCN1CCC(N2c3ccccc3C(C)(C)C2=O)CC1 ZINC000095591642 185381902 /nfs/dbraw/zinc/38/19/02/185381902.db2.gz YNUUTMCPKXMDLU-UHFFFAOYSA-N 0 3 312.457 3.741 1 0 DHAFHN C[C@@]1(c2cccc(-c3cccc(Cl)c3)c2)NC(=N)CCO1 ZINC000096906015 185390666 /nfs/dbraw/zinc/39/06/66/185390666.db2.gz DAWFJSNCVYTRMO-QGZVFWFLSA-N 0 3 300.789 3.957 1 0 DHAFHN CN1CC[C@@]2(CCCc3ccccc3)c3cc(O)ccc3O[C@H]2C1 ZINC000096927287 185391900 /nfs/dbraw/zinc/39/19/00/185391900.db2.gz GIVDJBBSPVWSPW-SFTDATJTSA-N 0 3 323.436 3.749 1 0 DHAFHN COc1cccc(-c2nc(CN3C[C@@H](C)C[C@H](C)C3)co2)c1 ZINC000072100839 191037083 /nfs/dbraw/zinc/03/70/83/191037083.db2.gz RBIJPYOAZZHNSJ-KBPBESRZSA-N 0 3 300.402 3.828 1 0 DHAFHN C[C@@H]1[C@@H](C)CCC[C@@H]1NCc1coc(-c2ccc(O)cc2)n1 ZINC000072183259 191071807 /nfs/dbraw/zinc/07/18/07/191071807.db2.gz GSXNBIHHVGTEKJ-AHIWAGSCSA-N 0 3 300.402 3.962 1 0 DHAFHN Oc1ccc2nc(CN3CCC(Cc4ccccc4)CC3)[nH]c2c1 ZINC000003820050 181047140 /nfs/dbraw/zinc/04/71/40/181047140.db2.gz NPFKLNZJQFUMPY-UHFFFAOYSA-N 0 3 321.424 3.723 1 0 DHAFHN Cc1ccc(Cn2c3ccccc3nc2[C@@H]2CNCCS2)cc1 ZINC000073225037 191295926 /nfs/dbraw/zinc/29/59/26/191295926.db2.gz MCVGJQYUOLRXOM-SFHVURJKSA-N 0 3 323.465 3.771 1 0 DHAFHN c1ccc(CN2CCN(C[C@H]3CCc4ccccc4C3)CC2)cc1 ZINC000022933149 182342108 /nfs/dbraw/zinc/34/21/08/182342108.db2.gz XBTOAGKXNKAIIR-FQEVSTJZSA-N 0 3 320.480 3.609 1 0 DHAFHN c1cc(CN2CCC[C@@H](Nc3ccc4n[nH]cc4c3)C2)cs1 ZINC000028640644 581092358 /nfs/dbraw/zinc/09/23/58/581092358.db2.gz MBEYXNMHPBPYSU-MRXNPFEDSA-N 0 3 312.442 3.701 1 0 DHAFHN CC(C)[C@H](c1nnnn1C1CCCC1)N(C)C1CCCCC1 ZINC000004190516 181084002 /nfs/dbraw/zinc/08/40/02/181084002.db2.gz VZBFECGBKIHSLU-MRXNPFEDSA-N 0 3 305.470 3.750 3 0 DHAFHN CCCN1Cc2cccc3[nH]c(=O)n(c32)[C@@H](c2ccccc2)C1 ZINC000006380288 181335827 /nfs/dbraw/zinc/33/58/27/181335827.db2.gz KNWKLRLXJUXIEP-QGZVFWFLSA-N 0 3 307.397 3.557 1 0 DHAFHN CN1CCN(C)[C@@H](c2c3ccccc3[nH]c2-c2ccccc2)C1 ZINC000022941785 182343707 /nfs/dbraw/zinc/34/37/07/182343707.db2.gz SLAYQEHIFVRKNL-GOSISDBHSA-N 0 3 305.425 3.753 1 0 DHAFHN c1ccc(CN2CCN(C[C@@H]3CCc4ccccc4C3)CC2)cc1 ZINC000022933146 182342567 /nfs/dbraw/zinc/34/25/67/182342567.db2.gz XBTOAGKXNKAIIR-HXUWFJFHSA-N 0 3 320.480 3.609 1 0 DHAFHN CN1CCC2(CC1)NCc1cc(C(C)(C)C)cc(Cl)c1O2 ZINC000027654797 182486070 /nfs/dbraw/zinc/48/60/70/182486070.db2.gz RBUGWZBSEOLLLR-UHFFFAOYSA-N 0 3 308.853 3.541 1 0 DHAFHN CC(C)CN1CCC[C@H]1c1ccc(C(=O)N2CCCC2)s1 ZINC000023479080 182361304 /nfs/dbraw/zinc/36/13/04/182361304.db2.gz WDELSTYPHASMKA-AWEZNQCLSA-N 0 3 306.475 3.777 1 0 DHAFHN CN[C@@H](CC1CCCCC1)C(=O)Nc1ccc2cnccc2c1 ZINC000059241034 184135788 /nfs/dbraw/zinc/13/57/88/184135788.db2.gz LTUVKSFVINYKHZ-SFHVURJKSA-N 0 3 311.429 3.732 1 0 investigational DHAFHN c1cc(CN2CCC[C@H](Nc3ccc4n[nH]cc4c3)C2)cs1 ZINC000028640647 581092310 /nfs/dbraw/zinc/09/23/10/581092310.db2.gz MBEYXNMHPBPYSU-INIZCTEOSA-N 0 3 312.442 3.701 1 0 DHAFHN Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CNc1ccncc1)O2 ZINC000013651343 181873876 /nfs/dbraw/zinc/87/38/76/181873876.db2.gz MUBFRCIIZQBVMC-LJQANCHMSA-N 0 3 312.413 3.908 1 0 DHAFHN O=C(N[C@H]1CCCCN1)[C@@H](c1ccccc1)C1CCCCC1 ZINC000026381368 182439053 /nfs/dbraw/zinc/43/90/53/182439053.db2.gz IAIMPMXPYTZESB-ROUUACIJSA-N 0 3 300.446 3.566 1 0 DHAFHN COc1ccc([C@H]2Cc3ccccc3N=C(C)N2C)cc1OC ZINC000100891153 193805379 /nfs/dbraw/zinc/80/53/79/193805379.db2.gz UUHIRELCTVZCJR-QGZVFWFLSA-N 0 3 310.397 3.983 1 0 DHAFHN O=C(Nc1ccccc1[O-])c1ccc(CNc2cc[nH+]cc2)cc1 ZINC000040404854 183062254 /nfs/dbraw/zinc/06/22/54/183062254.db2.gz WHZJZWJIYKIART-UHFFFAOYSA-N 0 3 319.364 3.652 1 0 DHAFHN O=C(Nc1ccccc1O)c1ccc(CNc2ccncc2)cc1 ZINC000040404854 183062256 /nfs/dbraw/zinc/06/22/56/183062256.db2.gz WHZJZWJIYKIART-UHFFFAOYSA-N 0 3 319.364 3.652 1 0 DHAFHN Cc1ccc2snc(NC(=O)[C@@H](C)NC3CCCCC3)c2c1 ZINC000040977244 183154380 /nfs/dbraw/zinc/15/43/80/183154380.db2.gz ILCFOPIURCNHCV-GFCCVEGCSA-N 0 3 317.458 3.854 1 0 DHAFHN CN(C)C[C@]1(Cc2ccccc2)CC[C@H](Cc2ccccc2)C1=O ZINC000001625974 180881041 /nfs/dbraw/zinc/88/10/41/180881041.db2.gz NVUZYMYMQSYKHA-IFMALSPDSA-N 0 3 321.464 3.999 1 0 DHAFHN COc1ccc2cc(C3=[N+]([O-])c4ccccc4C3=O)ccc2c1 ZINC000059181424 184135431 /nfs/dbraw/zinc/13/54/31/184135431.db2.gz PSUPOVNNVAJHAT-UHFFFAOYSA-N 0 3 303.317 3.676 1 0 DHAFHN COc1ccc2cc(C3=C([O-])c4ccccc4[N+]3=O)ccc2c1 ZINC000059181424 184135434 /nfs/dbraw/zinc/13/54/34/184135434.db2.gz PSUPOVNNVAJHAT-UHFFFAOYSA-N 0 3 303.317 3.676 1 0 DHAFHN Cc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c32)cc1 ZINC000049111358 581093204 /nfs/dbraw/zinc/09/32/04/581093204.db2.gz IMNBYLUXBBXZIY-UHFFFAOYSA-N 0 3 321.409 3.735 1 0 DHAFHN O=C(CNC1CCCC1)Nc1ccc(N2CCCCCC2)cc1 ZINC000004896036 181169534 /nfs/dbraw/zinc/16/95/34/181169534.db2.gz HOUDRYSMHLHWLB-UHFFFAOYSA-N 0 3 315.461 3.538 3 0 DHAFHN CC(C)[C@H]1N2CCCC[C@@H]2[C@@H]2c3[nH]c4ccccc4c3CCN21 ZINC000019328393 182115598 /nfs/dbraw/zinc/11/55/98/182115598.db2.gz KAPLWYIKWWQMQW-RLLQIKCJSA-N 0 3 309.457 3.917 1 0 DHAFHN CCn1c2ccncc2c2cc(NC(=O)c3cccnc3)ccc21 ZINC000040878143 183145430 /nfs/dbraw/zinc/14/54/30/183145430.db2.gz LDQRRBGOACYFDM-UHFFFAOYSA-N 0 3 316.364 3.857 1 0 DHAFHN Fc1cccc(-c2noc3c2CN(C2CCSCC2)CC3)c1 ZINC000019794792 182149772 /nfs/dbraw/zinc/14/97/72/182149772.db2.gz AVHNPTJKWSRFRI-UHFFFAOYSA-N 0 3 318.417 3.734 1 0 DHAFHN CCCCCCOc1ccc(C(=O)CCN(C)C)c(OC)c1 ZINC000043066226 183333950 /nfs/dbraw/zinc/33/39/50/183333950.db2.gz DFSUFPSHAGYTDU-UHFFFAOYSA-N 0 3 307.434 3.789 1 0 DHAFHN c1csc(CN2CCC[C@H](Nc3ccc4n[nH]cc4c3)C2)c1 ZINC000028640371 581092323 /nfs/dbraw/zinc/09/23/23/581092323.db2.gz BTFXRESVGZYZQN-HNNXBMFYSA-N 0 3 312.442 3.701 1 0 DHAFHN CN1CCC(NC(=O)N2c3ccccc3Oc3ccccc32)CC1 ZINC000095572216 185380383 /nfs/dbraw/zinc/38/03/83/185380383.db2.gz HVOXEQDYNHMCDT-UHFFFAOYSA-N 0 3 323.396 3.734 1 0 DHAFHN COc1cccc(-c2nc(CN3C[C@H](C)C[C@H](C)C3)co2)c1 ZINC000072100838 191037022 /nfs/dbraw/zinc/03/70/22/191037022.db2.gz RBIJPYOAZZHNSJ-OKILXGFUSA-N 0 3 300.402 3.828 1 0 DHAFHN C[C@@H](NC1CCCCC1)C(=O)Nc1nsc2ccccc21 ZINC000040405074 183062488 /nfs/dbraw/zinc/06/24/88/183062488.db2.gz UKEINSQNPPOCRC-LLVKDONJSA-N 0 3 303.431 3.546 1 0 DHAFHN CCCCCCOc1ccc2c(c1)CC[C@@H](CN(C)C)C2=O ZINC000043060664 183332521 /nfs/dbraw/zinc/33/25/21/183332521.db2.gz MXQBWNIPLBKLFS-INIZCTEOSA-N 0 3 303.446 3.952 1 0 DHAFHN CC(C)[C@H](N)c1csc(Nc2ccc(C(F)(F)F)cn2)n1 ZINC000061929118 184196369 /nfs/dbraw/zinc/19/63/69/184196369.db2.gz ITRXDIKPGHWWJZ-NSHDSACASA-N 0 3 316.352 3.956 3 0 DHAFHN Cc1ccccc1[C@]1([C@H](O)[C@H]2CN3CCC2CC3)C=CC=C[C@@H]1C ZINC000306121534 231081674 /nfs/dbraw/zinc/08/16/74/231081674.db2.gz HTPJXSWMZMSOOU-BZNRXQDOSA-N 0 3 323.480 3.698 2 0 DHAFHN CN(C)C/C=C(/c1ccc([Si](C)(C)C)cc1)c1cccnc1 ZINC000169974796 197763927 /nfs/dbraw/zinc/76/39/27/197763927.db2.gz YNGDDYXCAGZASF-UNOMPAQXSA-N 0 3 310.517 3.620 1 0 DHAFHN Cc1cc(N)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2n1 ZINC000103236352 185440163 /nfs/dbraw/zinc/44/01/63/185440163.db2.gz PCHQUGVDOUEULT-UHFFFAOYSA-N 0 3 310.332 3.909 1 0 DHAFHN c1[nH]c2cccc3c2c1C[C@H]1CN(CC2CCCCC2)CCN31 ZINC000072315819 191120407 /nfs/dbraw/zinc/12/04/07/191120407.db2.gz FKYWQYRHUAFYJR-KRWDZBQOSA-N 0 3 309.457 3.795 1 0 DHAFHN C[C@H]1[C@H](NCc2coc(-c3ccc(O)cc3)n2)CCC[C@@H]1C ZINC000072183261 191072128 /nfs/dbraw/zinc/07/21/28/191072128.db2.gz GSXNBIHHVGTEKJ-OGHNNQOOSA-N 0 3 300.402 3.962 1 0 DHAFHN CN(C)C[C@]1(Cc2ccccc2)CC[C@@H](Cc2ccccc2)C1=O ZINC000001625972 180880591 /nfs/dbraw/zinc/88/05/91/180880591.db2.gz NVUZYMYMQSYKHA-RBBKRZOGSA-N 0 3 321.464 3.999 1 0 DHAFHN O=C1c2ccccc2C[C@@H]1CN1CCC(Cc2ccccc2)CC1 ZINC000013607229 181868083 /nfs/dbraw/zinc/86/80/83/181868083.db2.gz QTBRJSBDQGWTQD-HXUWFJFHSA-N 0 3 319.448 3.996 1 0 DHAFHN COc1ccccc1CN[C@@H]1C2CCN(CC2)[C@H]1c1ccccc1 ZINC000022443816 182321363 /nfs/dbraw/zinc/32/13/63/182321363.db2.gz JUQHUETWINQXRD-RTWAWAEBSA-N 0 3 322.452 3.620 1 0 DHAFHN O=C(N[C@@H]1CCCCN1)[C@@H](c1ccccc1)C1CCCCC1 ZINC000026381364 182439171 /nfs/dbraw/zinc/43/91/71/182439171.db2.gz IAIMPMXPYTZESB-MSOLQXFVSA-N 0 3 300.446 3.566 1 0 DHAFHN CCC(=O)N(c1ccc(F)c(Cl)c1)[C@H]1CCC[C@H]1N(C)C ZINC000028235101 182515043 /nfs/dbraw/zinc/51/50/43/182515043.db2.gz YHLQCBXKRNEPGX-CABCVRRESA-N 0 3 312.816 3.705 1 0 DHAFHN c1ccc([C@H]2CC[C@@H](N3CCN(c4ccccn4)CC3)CC2)cc1 ZINC000100085679 193794364 /nfs/dbraw/zinc/79/43/64/193794364.db2.gz FSAWWDNTYVTGLO-MXVIHJGJSA-N 0 3 321.468 3.930 1 0 DHAFHN CN[C@H](CC1CCCCC1)C(=O)Nc1ccc2cnccc2c1 ZINC000059241036 184135972 /nfs/dbraw/zinc/13/59/72/184135972.db2.gz LTUVKSFVINYKHZ-GOSISDBHSA-N 0 3 311.429 3.732 1 0 investigational DHAFHN NCc1csc(Nc2ccc(C(=O)c3ccccc3)cc2)n1 ZINC000061907997 184194672 /nfs/dbraw/zinc/19/46/72/184194672.db2.gz QVOJLVYFDZOPIG-UHFFFAOYSA-N 0 3 309.394 3.576 3 0 DHAFHN COc1cccc(Nc2nc([C@H](N)C3CCCCC3)cs2)n1 ZINC000061896723 184193178 /nfs/dbraw/zinc/19/31/78/184193178.db2.gz QHRCDNPYSJPDGJ-OAHLLOKOSA-N 0 3 318.446 3.870 3 0 DHAFHN COc1cccc(-c2nc(CN3C[C@H](C)C[C@@H](C)C3)co2)c1 ZINC000072100840 191036886 /nfs/dbraw/zinc/03/68/86/191036886.db2.gz RBIJPYOAZZHNSJ-ZIAGYGMSSA-N 0 3 300.402 3.828 1 0 DHAFHN NC(=O)c1cnc(NC2CCCCC2)c2c3ccccc3[nH]c21 ZINC000072124955 191042220 /nfs/dbraw/zinc/04/22/20/191042220.db2.gz HQMGUKDCWLDRDK-UHFFFAOYSA-N 0 3 308.385 3.560 1 0 DHAFHN NC(=O)c1c[nH]c(NC2CCCCC2)c2c3ccccc3nc1-2 ZINC000072124955 191042221 /nfs/dbraw/zinc/04/22/21/191042221.db2.gz HQMGUKDCWLDRDK-UHFFFAOYSA-N 0 3 308.385 3.560 1 0 DHAFHN C(/C=C/N1CCCC1)=C\c1nc2ccccc2c(N2CCCC2)n1 ZINC000073314055 191304121 /nfs/dbraw/zinc/30/41/21/191304121.db2.gz NWASADKCGNUUNY-HMMKTVFPSA-N 0 3 320.440 3.853 1 0 DHAFHN CCN1CC[C@@H](c2ccccc2)[C@@H](C(=O)OC2CCCCC2)C1 ZINC000013782845 181895880 /nfs/dbraw/zinc/89/58/80/181895880.db2.gz WCEJBLSHLNKAQO-OALUTQOASA-N 0 3 315.457 3.988 1 0 DHAFHN OC[C@H]1c2ccccc2-c2ccc(OCCN3CCCCC3)cc21 ZINC000026577807 182446350 /nfs/dbraw/zinc/44/63/50/182446350.db2.gz SRZJMUGCWFNKMD-NRFANRHFSA-N 0 3 323.436 3.656 1 0 DHAFHN CCCCCN1CCC2(CC1)O[C@@H](OC)Cc1sccc12 ZINC000040954632 183151519 /nfs/dbraw/zinc/15/15/19/183151519.db2.gz JVKKJHIXRIZNIE-MRXNPFEDSA-N 0 3 309.475 3.775 1 0 DHAFHN N[C@H](Cc1ccc(F)cc1)c1csc(Nc2ccccn2)n1 ZINC000061897641 184193508 /nfs/dbraw/zinc/19/35/08/184193508.db2.gz ZOERAANOXICVOO-CYBMUJFWSA-N 0 3 314.389 3.663 3 0 DHAFHN Cc1nnc(C)n1-c1ccc(Cl)cc1[C@@H](N)c1ccccc1 ZINC000148890670 186046114 /nfs/dbraw/zinc/04/61/14/186046114.db2.gz HXJJTFUVZQIEFZ-KRWDZBQOSA-N 0 3 312.804 3.586 1 0 DHAFHN Cc1ccc2c(c1)Cc1ccccc1N1O[C@@H](CN(C)C)C[C@@H]21 ZINC000013437059 181849896 /nfs/dbraw/zinc/84/98/96/181849896.db2.gz LDUDMYAXGOQOGO-XLIONFOSSA-N 0 3 308.425 3.712 1 0 DHAFHN C[C@@H]1CCC[C@@H](NCc2coc(-c3ccc(O)cc3)n2)[C@@H]1C ZINC000072183260 191072443 /nfs/dbraw/zinc/07/24/43/191072443.db2.gz GSXNBIHHVGTEKJ-PBFPGSCMSA-N 0 3 300.402 3.962 1 0 DHAFHN Nc1c2ccccc2nc2c1[C@@H](NCc1ccccc1)CCC2 ZINC000003802295 181046074 /nfs/dbraw/zinc/04/60/74/181046074.db2.gz XDBVTWLIACMBHW-KRWDZBQOSA-N 0 3 303.409 3.984 1 0 DHAFHN Cc1ccccc1-c1nc(NCCN(C)C)nc2ccsc21 ZINC000061905641 184194345 /nfs/dbraw/zinc/19/43/45/184194345.db2.gz AKHAUQFTVHZDDA-UHFFFAOYSA-N 0 3 312.442 3.640 3 0 DHAFHN CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1 ZINC000066076635 184387143 /nfs/dbraw/zinc/38/71/43/184387143.db2.gz GMUZURIIVQVTEK-UHFFFAOYSA-N 0 3 310.397 3.996 1 0 DHAFHN