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(c1ccc2c(c1)CCO2)N1CCC[C@@H]1c1nc2ccc(F)cc2[nH]1 ZINC000217374990 206362382 /nfs/dbraw/zinc/36/23/82/206362382.db2.gz NVJJOAOVYNAJAI-QGZVFWFLSA-N 0 1 351.381 3.614 50 70 FHIAMN OC1(c2ccccc2)CCN(Cc2cnc(NCc3ccccc3)nc2)CC1 ZINC000218271505 527513567 /nfs/dbraw/zinc/51/35/67/527513567.db2.gz LHBCOYIAQSASLF-UHFFFAOYSA-N 0 1 374.488 3.572 50 70 FHIAMN O=C(CSc1ccncc1)NC[C@H](c1ccccc1)N1CCCCC1 ZINC000217429165 527046646 /nfs/dbraw/zinc/04/66/46/527046646.db2.gz SGZKORKGVMBXLZ-LJQANCHMSA-N 0 1 355.507 3.517 50 70 FHIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@H]2C1CCCCC1 ZINC000218034133 571352151 /nfs/dbraw/zinc/35/21/51/571352151.db2.gz COAPQCPAGSXLDS-ZDUSSCGKSA-N 0 1 370.401 3.983 50 70 FHIAMN COc1ccc2c(c1)[nH]cc(C(=O)N1CCC(c3ccccc3)CC1)c2=O ZINC000218131940 206367098 /nfs/dbraw/zinc/36/70/98/206367098.db2.gz ZRHCMUDPHRUNRQ-UHFFFAOYSA-N 0 1 362.429 3.969 50 70 FHIAMN COc1ccccc1-c1ccc(C(=O)N2CC(N3CCCCC3)C2)cc1 ZINC000218457625 206370669 /nfs/dbraw/zinc/37/06/69/206370669.db2.gz CGYRDCUVNGJKDB-UHFFFAOYSA-N 0 1 350.462 3.673 50 70 FHIAMN CC[C@@H](O)c1cc2n(n1)CCCN(Cc1cccc3c(C)c(C)[nH]c31)C2 ZINC000217186354 206362322 /nfs/dbraw/zinc/36/23/22/206362322.db2.gz SPRGGCIRCWYXGS-HXUWFJFHSA-N 0 1 352.482 3.831 50 70 FHIAMN c1ccc(CCN2CCN(Cc3cnc(C4CCCCC4)nc3)CC2)cc1 ZINC000218751489 206373658 /nfs/dbraw/zinc/37/36/58/206373658.db2.gz LKHNSDFGZGDSQY-UHFFFAOYSA-N 0 1 364.537 3.885 50 70 FHIAMN Cn1cc(C2CCN([C@H](C(=O)Nc3ccccc3)c3ccccc3)CC2)cn1 ZINC000160443363 571160346 /nfs/dbraw/zinc/16/03/46/571160346.db2.gz NJGXMDUFRPFSSM-QFIPXVFZSA-N 0 1 374.488 3.980 50 70 FHIAMN Cc1nc([C@H]2CCCN2C(=O)c2c(C)onc2-c2ccccc2Cl)n[nH]1 ZINC000218392093 206369935 /nfs/dbraw/zinc/36/99/35/206369935.db2.gz XWJIEESWOJZDSY-CQSZACIVSA-N 0 1 371.828 3.707 50 70 FHIAMN Cc1ccc2nc(CCC(=O)NC[C@@H]3OCCc4ccccc43)[nH]c2c1C ZINC000217140298 568151209 /nfs/dbraw/zinc/15/12/09/568151209.db2.gz GDZYIJVHWJHDDR-IBGZPJMESA-N 0 1 363.461 3.543 50 70 FHIAMN COc1cccc(-c2ccc(C(=O)N(C)Cc3n[nH]c4c3CCC4)cc2)c1 ZINC000218286369 525713332 /nfs/dbraw/zinc/71/33/32/525713332.db2.gz NBZWHWPXGYOBKY-UHFFFAOYSA-N 0 1 361.445 3.846 50 70 FHIAMN O=C(C[C@@H](Cn1cccc1)c1ccc(Cl)cc1)Nc1nc(C2CC2)n[nH]1 ZINC000218279345 527097223 /nfs/dbraw/zinc/09/72/23/527097223.db2.gz CJNHXXWPQPZYMT-HNNXBMFYSA-N 0 1 369.856 3.950 50 70 FHIAMN O=C(C[C@@H](Cn1cccc1)c1ccc(Cl)cc1)Nc1n[nH]c(C2CC2)n1 ZINC000218279345 527097224 /nfs/dbraw/zinc/09/72/24/527097224.db2.gz CJNHXXWPQPZYMT-HNNXBMFYSA-N 0 1 369.856 3.950 50 70 FHIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@H]2c1ccsc1 ZINC000218063701 203878941 /nfs/dbraw/zinc/87/89/41/203878941.db2.gz PZEKLHFAEQMXPG-NSHDSACASA-N 0 1 370.382 3.512 50 70 FHIAMN CC(C)(C)c1cc(CNC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)n[nH]1 ZINC000218609801 206371298 /nfs/dbraw/zinc/37/12/98/206371298.db2.gz DBUHXFSINTVGBC-UHFFFAOYSA-N 0 1 357.845 3.681 50 70 FHIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@@H]2c1ccsc1 ZINC000218063773 206760168 /nfs/dbraw/zinc/76/01/68/206760168.db2.gz PZEKLHFAEQMXPG-LLVKDONJSA-N 0 1 370.382 3.512 50 70 FHIAMN CC(C)[C@H](NC(=O)c1[nH]nc2c1CCCCC2)c1nc2ccccc2n1C ZINC000218249225 568224474 /nfs/dbraw/zinc/22/44/74/568224474.db2.gz ZHLPXKKWVNAQDI-SFHVURJKSA-N 0 1 365.481 3.692 50 70 FHIAMN O=C(CCCc1c[nH]c2ccccc12)NCc1n[nH]c(-c2ccccc2)n1 ZINC000216931462 526454091 /nfs/dbraw/zinc/45/40/91/526454091.db2.gz YJBPHPWTOHDZJI-UHFFFAOYSA-N 0 1 359.433 3.592 50 70 FHIAMN O=C(CCCc1c[nH]c2ccccc12)NCc1nc(-c2ccccc2)n[nH]1 ZINC000216931462 526454095 /nfs/dbraw/zinc/45/40/95/526454095.db2.gz YJBPHPWTOHDZJI-UHFFFAOYSA-N 0 1 359.433 3.592 50 70 FHIAMN Cc1cccc2nc(COCC(=O)N3CCC[C@@H]3c3ccc(F)cc3)[nH]c21 ZINC000217164096 568155044 /nfs/dbraw/zinc/15/50/44/568155044.db2.gz NWIQIKPGFDRAPF-GOSISDBHSA-N 0 1 367.424 3.891 50 70 FHIAMN O=C(c1nc2ccc(F)cc2[nH]1)N1CCC(Oc2ccccc2F)CC1 ZINC000216926846 568155359 /nfs/dbraw/zinc/15/53/59/568155359.db2.gz ZFPSTGXMEPIQIZ-UHFFFAOYSA-N 0 1 357.360 3.525 50 70 FHIAMN Cc1ccc2nc(CCC(=O)NC[C@H]3OCCc4ccccc43)[nH]c2c1C ZINC000217140310 568151216 /nfs/dbraw/zinc/15/12/16/568151216.db2.gz GDZYIJVHWJHDDR-LJQANCHMSA-N 0 1 363.461 3.543 50 70 FHIAMN CC(C)c1noc(C2CCN(C(=O)c3cc(-c4ccsc4)[nH]n3)CC2)n1 ZINC000218261389 568225141 /nfs/dbraw/zinc/22/51/41/568225141.db2.gz OICVFHJRURKODD-UHFFFAOYSA-N 0 1 371.466 3.664 50 70 FHIAMN CC[C@H](O)c1cc2n(n1)CCCN(Cc1cccc3c(C)c(C)[nH]c31)C2 ZINC000217186360 568158446 /nfs/dbraw/zinc/15/84/46/568158446.db2.gz SPRGGCIRCWYXGS-FQEVSTJZSA-N 0 1 352.482 3.831 50 70 FHIAMN O=C(c1cc(-c2ccc3c(c2)CCO3)[nH]n1)N1CCCC[C@H]1c1cccnc1 ZINC000218061999 571173573 /nfs/dbraw/zinc/17/35/73/571173573.db2.gz YIYKIDDOLDGLTA-FQEVSTJZSA-N 0 1 374.444 3.774 50 70 FHIAMN O=C(c1ccc2c(c1)CCO2)N1CCC[C@H]1c1nc2ccc(F)cc2[nH]1 ZINC000217375063 568180445 /nfs/dbraw/zinc/18/04/45/568180445.db2.gz NVJJOAOVYNAJAI-KRWDZBQOSA-N 0 1 351.381 3.614 50 70 FHIAMN CC(C)[C@H](NC(=O)c1[nH]nc2c1CCC2)c1nc2ccccc2n1C(C)C ZINC000218162440 568219540 /nfs/dbraw/zinc/21/95/40/568219540.db2.gz LWDNGAZLGROGOY-SFHVURJKSA-N 0 1 365.481 3.956 50 70 FHIAMN Cc1ncsc1CCN(C)C(=O)CCc1nc2ccc(C)c(C)c2[nH]1 ZINC000217357447 527485349 /nfs/dbraw/zinc/48/53/49/527485349.db2.gz VTXCMBXSZHZBKY-UHFFFAOYSA-N 0 1 356.495 3.578 50 70 FHIAMN O=C(C[C@H](Cn1cccc1)c1ccc(Cl)cc1)Nc1nc(C2CC2)n[nH]1 ZINC000218279285 527149019 /nfs/dbraw/zinc/14/90/19/527149019.db2.gz CJNHXXWPQPZYMT-OAHLLOKOSA-N 0 1 369.856 3.950 50 70 FHIAMN O=C(C[C@H](Cn1cccc1)c1ccc(Cl)cc1)Nc1n[nH]c(C2CC2)n1 ZINC000218279285 527149021 /nfs/dbraw/zinc/14/90/21/527149021.db2.gz CJNHXXWPQPZYMT-OAHLLOKOSA-N 0 1 369.856 3.950 50 70 FHIAMN Cc1cccc2nc(COCC(=O)N3CCC[C@H]3c3ccc(F)cc3)[nH]c21 ZINC000217164106 568155041 /nfs/dbraw/zinc/15/50/41/568155041.db2.gz NWIQIKPGFDRAPF-SFHVURJKSA-N 0 1 367.424 3.891 50 70 FHIAMN COc1ccc(-c2cc(C(=O)N3CCCC[C@H]3c3cccnc3)n[nH]2)cc1 ZINC000218105093 523093629 /nfs/dbraw/zinc/09/36/29/523093629.db2.gz UHYSZIDAWVCOLR-FQEVSTJZSA-N 0 1 362.433 3.848 50 70 FHIAMN Cc1ccccc1-c1cccc(C(=O)NCCCCCN2CCOCC2)c1 ZINC000218310239 525006550 /nfs/dbraw/zinc/00/65/50/525006550.db2.gz HFHPVRRTLMJQEO-UHFFFAOYSA-N 0 1 366.505 3.894 50 70 FHIAMN CC1CCN(Cc2ccc(C(=O)NCc3ccc4ccccc4n3)o2)CC1 ZINC000217747373 568201538 /nfs/dbraw/zinc/20/15/38/568201538.db2.gz AOGDMTMWOVIUQB-UHFFFAOYSA-N 0 1 363.461 3.990 50 70 FHIAMN Cc1nc([C@@H]2CCCN2C(=O)c2c(C)onc2-c2ccccc2Cl)n[nH]1 ZINC000218392043 568231699 /nfs/dbraw/zinc/23/16/99/568231699.db2.gz XWJIEESWOJZDSY-AWEZNQCLSA-N 0 1 371.828 3.707 50 70 FHIAMN O=C(CSc1ccncc1)NC[C@@H](c1ccccc1)N1CCCCC1 ZINC000217429093 527045971 /nfs/dbraw/zinc/04/59/71/527045971.db2.gz SGZKORKGVMBXLZ-IBGZPJMESA-N 0 1 355.507 3.517 50 70 FHIAMN Cc1nc(-c2cccc(F)c2)sc1C(=O)Nc1nc(CC(C)C)n[nH]1 ZINC000218563026 568240077 /nfs/dbraw/zinc/24/00/77/568240077.db2.gz QDBRNTKVXJXTFO-UHFFFAOYSA-N 0 1 359.430 3.827 50 70 FHIAMN Cc1nc(-c2cccc(F)c2)sc1C(=O)Nc1n[nH]c(CC(C)C)n1 ZINC000218563026 568240078 /nfs/dbraw/zinc/24/00/78/568240078.db2.gz QDBRNTKVXJXTFO-UHFFFAOYSA-N 0 1 359.430 3.827 50 70 FHIAMN Cn1nc(CN2CCC[N@@H+](Cc3cccs3)CC2)c2c1cccc2Cl ZINC000218637306 568243462 /nfs/dbraw/zinc/24/34/62/568243462.db2.gz AWJCSIFQHNRSDF-UHFFFAOYSA-N 0 1 374.941 3.996 50 70 FHIAMN Cn1cc(C2CCN([C@@H](C(=O)Nc3ccccc3)c3ccccc3)CC2)cn1 ZINC000160443493 571160304 /nfs/dbraw/zinc/16/03/04/571160304.db2.gz NJGXMDUFRPFSSM-JOCHJYFZSA-N 0 1 374.488 3.980 50 70 FHIAMN COc1ccc(N(C)C(=O)c2[nH]c(-c3cccc(Cl)c3)nc2C)cn1 ZINC000160443784 571160295 /nfs/dbraw/zinc/16/02/95/571160295.db2.gz JHJPYOMXPXHMDT-UHFFFAOYSA-N 0 1 356.813 3.719 50 70 FHIAMN Cc1ccc2nc(CCCNC(=O)Cc3ccc(N(C)C)cc3)[nH]c2c1C ZINC000218012006 526097624 /nfs/dbraw/zinc/09/76/24/526097624.db2.gz GLONWXIPBCPHII-UHFFFAOYSA-N 0 1 364.493 3.537 50 70 FHIAMN CC1CCN(Cc2ccc(C(=O)NCc3nc4ccccc4o3)o2)CC1 ZINC000218042740 222676248 /nfs/dbraw/zinc/67/62/48/222676248.db2.gz CPUFIIAQLZDPNS-UHFFFAOYSA-N 0 1 353.422 3.583 50 70 FHIAMN CCCCSc1ncc(CN2CCN(C)[C@@H](c3ccccc3)C2)cn1 ZINC000217032599 520978427 /nfs/dbraw/zinc/97/84/27/520978427.db2.gz OGHKZBBEYCMKJA-LJQANCHMSA-N 0 1 356.539 3.858 50 70 FHIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@@H]2C1CCCCC1 ZINC000218034229 571352167 /nfs/dbraw/zinc/35/21/67/571352167.db2.gz COAPQCPAGSXLDS-CYBMUJFWSA-N 0 1 370.401 3.983 50 70 FHIAMN