smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(CNC(=O)NCCCN2CCC(C(N)=O)CC2)cc1 ZINC000040120994 205057977 /nfs/dbraw/zinc/05/79/77/205057977.db2.gz FGZLZQSWEIPNLJ-UHFFFAOYSA-N 0 3 361.490 1.139 50 10 FDCAHN CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC2CCCCC2)N(C)C)cc1 ZINC000010188274 518529779 /nfs/dbraw/zinc/52/97/79/518529779.db2.gz MYKNVZYAETXDCH-GOSISDBHSA-N 0 3 360.502 1.920 50 10 FDCAHN O=C(NCCc1nnc2n1CC[N@@H+](Cc1ccccc1[O-])CC2)C1CCC1 ZINC000020451457 526464691 /nfs/dbraw/zinc/46/46/91/526464691.db2.gz NVHAXBJXCQGLQV-UHFFFAOYSA-N 0 3 369.469 1.501 50 10 FDCAHN O=C(NCCc1nnc2n1CC[N@H+](Cc1ccccc1[O-])CC2)C1CCC1 ZINC000020451457 526464696 /nfs/dbraw/zinc/46/46/96/526464696.db2.gz NVHAXBJXCQGLQV-UHFFFAOYSA-N 0 3 369.469 1.501 50 10 FDCAHN CN(C)[C@H](CNC(=O)C(=O)NC1CCCCC1)c1ccc2c(c1)CCN2C ZINC000008963867 206219089 /nfs/dbraw/zinc/21/90/89/206219089.db2.gz GOZBZVHRGBAEGQ-LJQANCHMSA-N 0 3 372.513 1.847 50 10 FDCAHN COc1ccc(N2CCN([C@H]3CCCN(C(=O)C(C)(C)N)C3)CC2)cc1 ZINC000072158525 136143048 /nfs/dbraw/zinc/14/30/48/136143048.db2.gz LUWFCAITWYLFQG-KRWDZBQOSA-N 0 3 360.502 1.546 50 10 FDCAHN CN(C)CCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000010435037 204019103 /nfs/dbraw/zinc/01/91/03/204019103.db2.gz YNVYLCBDDHRDFG-UHFFFAOYSA-N 0 3 372.446 1.692 50 10 FDCAHN CN1C[C@@]2(CCN(C3CCN(c4ccc5c(c4)OCO5)CC3)C2)OC1=O ZINC000072422310 136146015 /nfs/dbraw/zinc/14/60/15/136146015.db2.gz HWTSITCWZRZBQL-LJQANCHMSA-N 0 3 359.426 1.911 50 10 FDCAHN COc1ccc(N2C(=O)C[C@H](NCCc3ccc(O)c(O)c3)C2=O)cc1 ZINC000022027994 518890844 /nfs/dbraw/zinc/89/08/44/518890844.db2.gz SQTMDMRMCYPQLU-HNNXBMFYSA-N 0 3 356.378 1.571 50 10 FDCAHN CN1CCN2C[C@@H](NC(=O)[C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)C[C@H]2C1 ZINC000216331824 537449135 /nfs/dbraw/zinc/44/91/35/537449135.db2.gz UJUYKSWURYAYCF-QPZGHMISSA-N 0 3 352.482 1.645 50 10 FDCAHN O=S(=O)(NCc1ccc(N2CCNCC2)c(F)c1)c1cccnc1 ZINC000237705039 132248600 /nfs/dbraw/zinc/24/86/00/132248600.db2.gz FKYPUBIRYQTOBP-UHFFFAOYSA-N 0 3 350.419 1.109 50 10 FDCAHN CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCc2ccccc2)N(C)C)cc1 ZINC000005340176 518340922 /nfs/dbraw/zinc/34/09/22/518340922.db2.gz UUQWCQYRQHAIJO-LJQANCHMSA-N 0 3 368.481 1.788 50 10 FDCAHN c1ncn(-c2ncccc2CNCc2ccc(N3CCOCC3)cc2)n1 ZINC000048713073 136123780 /nfs/dbraw/zinc/12/37/80/136123780.db2.gz MKPPLPPBIVNLLA-UHFFFAOYSA-N 0 3 350.426 1.789 50 10 FDCAHN CC(C(=O)NCc1ccc(N(C)C)cc1)S(=O)(=O)C1CCOCC1 ZINC000089478777 524208922 /nfs/dbraw/zinc/20/89/22/524208922.db2.gz ZEQYBROKDRGJLH-ZDUSSCGKSA-N 0 3 354.472 1.351 50 10 FDCAHN CC(C(=O)NCc1ccc(N(C)C)cc1)S(=O)(=O)C1CCOCC1 ZINC000089478778 526080671 /nfs/dbraw/zinc/08/06/71/526080671.db2.gz ZEQYBROKDRGJLH-CYBMUJFWSA-N 0 3 354.472 1.351 50 10 FDCAHN COc1ccc(N2CCN([C@@H]3CCCN(C(=O)C(C)(C)N)C3)CC2)cc1 ZINC000072158526 136143181 /nfs/dbraw/zinc/14/31/81/136143181.db2.gz LUWFCAITWYLFQG-QGZVFWFLSA-N 0 3 360.502 1.546 50 10 FDCAHN CN(C)CCOC(=O)CN1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000006001134 518360254 /nfs/dbraw/zinc/36/02/54/518360254.db2.gz LIXFXYSULPYSMV-JLHYYAGUSA-N 0 3 350.465 1.993 50 10 FDCAHN CN(C)[C@@H](CNC(=O)C(=O)NC1CCCC1)c1ccc2c(c1)CCCN2C ZINC000013008516 518647194 /nfs/dbraw/zinc/64/71/94/518647194.db2.gz KECMPKLFUVSTLV-IBGZPJMESA-N 0 3 372.513 1.847 50 10 FDCAHN CN(C)[C@H](CNC(=O)C(=O)Nc1ccon1)c1ccc2c(c1)CCCN2C ZINC000013008585 518648523 /nfs/dbraw/zinc/64/85/23/518648523.db2.gz SXWOCEVZGQVWCO-MRXNPFEDSA-N 0 3 371.441 1.415 50 10 FDCAHN Cc1cc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N(C)C)no1 ZINC000008963859 518493690 /nfs/dbraw/zinc/49/36/90/518493690.db2.gz AEEGSHVNHAPXCN-INIZCTEOSA-N 0 3 371.441 1.333 50 10 FDCAHN CN(C)[C@H](CNC(=O)C(=O)NC1CCCC1)c1ccc2c(c1)CCN2C ZINC000008963839 518493949 /nfs/dbraw/zinc/49/39/49/518493949.db2.gz NLXJQLLVKCUVPL-GOSISDBHSA-N 0 3 358.486 1.457 50 10 FDCAHN COCCC(=O)N[C@H](C)c1nnc2n1CC[N@@H+](Cc1ccccc1[O-])CC2 ZINC000012281016 877677065 /nfs/dbraw/zinc/67/70/65/877677065.db2.gz CWFGSLTXHSDEDZ-CQSZACIVSA-N 0 3 373.457 1.256 50 10 FDCAHN COCCC(=O)N[C@H](C)c1nnc2n1CC[N@H+](Cc1ccccc1[O-])CC2 ZINC000012281016 877677069 /nfs/dbraw/zinc/67/70/69/877677069.db2.gz CWFGSLTXHSDEDZ-CQSZACIVSA-N 0 3 373.457 1.256 50 10 FDCAHN CCN1CCN(C[C@H](C)CNC(=O)NCc2ccc(N(C)C)cc2)CC1 ZINC000040149994 519641172 /nfs/dbraw/zinc/64/11/72/519641172.db2.gz ZIUJTHPWCZVMLS-QGZVFWFLSA-N 0 3 361.534 1.825 50 10 FDCAHN COc1ccc(N2CCN(C[C@@]3(O)CCCN(CC4CC4)C3=O)CC2)cc1 ZINC000019839368 524427100 /nfs/dbraw/zinc/42/71/00/524427100.db2.gz KCFIXTNHXPVHFF-NRFANRHFSA-N 0 3 373.497 1.581 50 10 FDCAHN CC(C)CNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N(C)C ZINC000009135420 535146622 /nfs/dbraw/zinc/14/66/22/535146622.db2.gz UQBYQVSSNVJCKB-SFHVURJKSA-N 0 3 360.502 1.560 50 10 FDCAHN COc1ccc(N2C(=O)C[C@@H](NCCc3ccc(O)c(O)c3)C2=O)cc1 ZINC000003901170 518281044 /nfs/dbraw/zinc/28/10/44/518281044.db2.gz SQTMDMRMCYPQLU-OAHLLOKOSA-N 0 3 356.378 1.571 50 10 FDCAHN Cc1cc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N(C)C)no1 ZINC000008963860 518493728 /nfs/dbraw/zinc/49/37/28/518493728.db2.gz AEEGSHVNHAPXCN-MRXNPFEDSA-N 0 3 371.441 1.333 50 10 FDCAHN COc1ccc(N2CCN(C[C@]3(O)CCCN(CC4CC4)C3=O)CC2)cc1 ZINC000019839370 524425654 /nfs/dbraw/zinc/42/56/54/524425654.db2.gz KCFIXTNHXPVHFF-OAQYLSRUSA-N 0 3 373.497 1.581 50 10 FDCAHN COc1ccc(N2CCC(N3C[C@H](O)[C@@H](N4CCOCC4)C3)CC2)cc1 ZINC000584898377 551566920 /nfs/dbraw/zinc/56/69/20/551566920.db2.gz OGFKJMJFBOCXQK-PMACEKPBSA-N 0 3 361.486 1.041 50 10 FDCAHN CN1C(=O)C(=CC=C(N2CCCCC2)N2CCCCC2)C(=O)N(C)C1=O ZINC000006661501 518380926 /nfs/dbraw/zinc/38/09/26/518380926.db2.gz PRHNZGWDNSBWDB-UHFFFAOYSA-N 0 3 360.458 1.776 50 10 FDCAHN CN(C)CCOC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000001237646 219392635 /nfs/dbraw/zinc/39/26/35/219392635.db2.gz LIXFXYSULPYSMV-RAXLEYEMSA-N 0 3 350.465 1.993 50 10 FDCAHN Nc1ccc(N2CCN(CCCCN3C(=O)[C@H]4CCCN4C3=O)CC2)cc1 ZINC000004649702 518306657 /nfs/dbraw/zinc/30/66/57/518306657.db2.gz MNAHGJOBTNOEQJ-GOSISDBHSA-N 0 3 371.485 1.598 50 10 FDCAHN CCN1CCN(C[C@@H](C)CNC(=O)NCc2ccc(N(C)C)cc2)CC1 ZINC000040149993 519641250 /nfs/dbraw/zinc/64/12/50/519641250.db2.gz ZIUJTHPWCZVMLS-KRWDZBQOSA-N 0 3 361.534 1.825 50 10 FDCAHN O=C(CNC[C@@H]1CCCO1)NCc1ccc(N2CCC(O)CC2)c(F)c1 ZINC000238154281 132249028 /nfs/dbraw/zinc/24/90/28/132249028.db2.gz WGWDJCIQUIOZAU-INIZCTEOSA-N 0 3 365.449 1.172 50 10 FDCAHN CCN1CCN(c2ccccc2C=C2C(=O)N(C)C(=O)N(C)C2=O)CC1 ZINC000005345386 518340684 /nfs/dbraw/zinc/34/06/84/518340684.db2.gz PUYGPQKYRHBLEI-UHFFFAOYSA-N 0 3 356.426 1.262 50 10 FDCAHN CN(C)c1ccc([C@H](CNC(=O)C(=O)NCc2ccccc2)N(C)C)cc1 ZINC000005340180 518341362 /nfs/dbraw/zinc/34/13/62/518341362.db2.gz UUQWCQYRQHAIJO-IBGZPJMESA-N 0 3 368.481 1.788 50 10 FDCAHN CN1C(=O)C(=CNCCN2CCCCC2)C(=O)N(c2ccccc2)C1=S ZINC000020025324 518842431 /nfs/dbraw/zinc/84/24/31/518842431.db2.gz WOEYSPZJNJTKGH-JQIJEIRASA-N 0 3 372.494 1.736 50 10 FDCAHN CN1CCN2C[C@@H](NC(=O)[C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)C[C@H]2C1 ZINC000244840254 523932076 /nfs/dbraw/zinc/93/20/76/523932076.db2.gz UJUYKSWURYAYCF-AVFIKVKVSA-N 0 3 352.482 1.645 50 10 FDCAHN CN(C)[C@H](CNC(=O)C(=O)Nc1nccs1)c1ccc2c(c1)CCN2C ZINC000008964007 518493966 /nfs/dbraw/zinc/49/39/66/518493966.db2.gz BTIYWFCEWUWRMA-OAHLLOKOSA-N 0 3 373.482 1.493 50 10 FDCAHN CN(Cc1ccc(N2CCCCC2)cc1)Cc1cn(C)c(=O)n(C)c1=O ZINC000095430343 132211132 /nfs/dbraw/zinc/21/11/32/132211132.db2.gz VIKNHMITPVMPCD-UHFFFAOYSA-N 0 3 356.470 1.706 50 10 FDCAHN CNC(=O)NC(=O)[C@@H](C)N[C@H](C)c1ccc(N2CCN(C)CC2)c(F)c1 ZINC000058309217 136131637 /nfs/dbraw/zinc/13/16/37/136131637.db2.gz HVSCJBSPQUTHHU-CHWSQXEVSA-N 0 3 365.453 1.072 50 10 FDCAHN COc1ccc(N2CCC(N3CCO[C@]4(C3)CNCCOC4)CC2)cc1 ZINC000072162748 536670559 /nfs/dbraw/zinc/67/05/59/536670559.db2.gz AWILWACLXDZOQU-FQEVSTJZSA-N 0 3 361.486 1.355 50 10 FDCAHN COc1ccc(N2CCN(C(=O)c3n[nH]c4c3CN(C)CC4)[C@H](C)C2)cc1 ZINC000072408797 136145301 /nfs/dbraw/zinc/14/53/01/136145301.db2.gz NPPWDKIGYNHWCV-CQSZACIVSA-N 0 3 369.469 1.757 50 10 FDCAHN CN1CCN2C[C@@H](NC(=O)[C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)C[C@H]2C1 ZINC000106724895 206243649 /nfs/dbraw/zinc/24/36/49/206243649.db2.gz UJUYKSWURYAYCF-KFYUBCHVSA-N 0 3 352.482 1.645 50 10 FDCAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1nccs1)c1ccc2c(c1)CCN2C ZINC000008964008 206219686 /nfs/dbraw/zinc/21/96/86/206219686.db2.gz BTIYWFCEWUWRMA-HNNXBMFYSA-N 0 3 373.482 1.493 50 10 FDCAHN Nc1ccc(N2CCN(CCCCN3C(=O)[C@@H]4CCCN4C3=O)CC2)cc1 ZINC000004649701 132823733 /nfs/dbraw/zinc/82/37/33/132823733.db2.gz MNAHGJOBTNOEQJ-SFHVURJKSA-N 0 3 371.485 1.598 50 10 FDCAHN CN(C)c1ccc([C@H](N)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000170615005 525643361 /nfs/dbraw/zinc/64/33/61/525643361.db2.gz FMKBJWBPSQPRPH-MRXNPFEDSA-N 0 3 364.427 1.639 50 10 FDCAHN CNC(=O)NC(=O)[C@H](C)N[C@H](C)c1ccc(N2CCN(C)CC2)c(F)c1 ZINC000058309209 536326865 /nfs/dbraw/zinc/32/68/65/536326865.db2.gz HVSCJBSPQUTHHU-OLZOCXBDSA-N 0 3 365.453 1.072 50 10 FDCAHN CN1C(=O)C(=CNC2CCN(Cc3ccccc3)CC2)C(=O)N(C)C1=O ZINC000001322069 518228908 /nfs/dbraw/zinc/22/89/08/518228908.db2.gz NTCIUNUUWOJGEH-UHFFFAOYSA-N 0 3 356.426 1.175 50 10 FDCAHN O=C(NCc1ccc(N2CCNCC2)c(F)c1)c1ccc2nncn2c1 ZINC000237839631 132248565 /nfs/dbraw/zinc/24/85/65/132248565.db2.gz SCRPSIQUEDYMLQ-UHFFFAOYSA-N 0 3 354.389 1.208 50 10 FDCAHN COc1ccc(N2CCN(C(=O)c3n[nH]c4c3CN(C)CC4)[C@@H](C)C2)cc1 ZINC000072408798 136145297 /nfs/dbraw/zinc/14/52/97/136145297.db2.gz NPPWDKIGYNHWCV-AWEZNQCLSA-N 0 3 369.469 1.757 50 10 FDCAHN O=C1N(CC2CC2)CCC[C@@]1(O)CNCc1ccc(N2CCOCC2)cc1 ZINC000039400589 136118975 /nfs/dbraw/zinc/11/89/75/136118975.db2.gz XTYJIXCGJMVJKJ-OAQYLSRUSA-N 0 3 373.497 1.376 50 10 FDCAHN Cc1nn2cccnc2c1C(=O)NCc1ccc(N2CCNCC2)c(F)c1 ZINC000237627661 132248345 /nfs/dbraw/zinc/24/83/45/132248345.db2.gz FIQOGWLRPNFKRT-UHFFFAOYSA-N 0 3 368.416 1.516 50 10 FDCAHN CN(C)[C@H](CNC(=O)C(=O)NC1CCCC1)c1ccc2c(c1)CCCN2C ZINC000013008518 518647398 /nfs/dbraw/zinc/64/73/98/518647398.db2.gz KECMPKLFUVSTLV-LJQANCHMSA-N 0 3 372.513 1.847 50 10 FDCAHN Cc1cc(N2CCN(C(=O)N[C@@H](C)c3ccccc3O)CC2)nc(N)n1 ZINC000534658717 540395751 /nfs/dbraw/zinc/39/57/51/540395751.db2.gz UWVAEWQVXMBVDL-ZDUSSCGKSA-N 0 3 356.430 1.666 50 10 FDCAHN CN(C)c1ccc([C@@H](N)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000170615006 525643878 /nfs/dbraw/zinc/64/38/78/525643878.db2.gz FMKBJWBPSQPRPH-INIZCTEOSA-N 0 3 364.427 1.639 50 10 FDCAHN CNC(=O)NC(=O)[C@H](C)N[C@@H](C)c1ccc(N2CCN(C)CC2)c(F)c1 ZINC000058309207 536326414 /nfs/dbraw/zinc/32/64/14/536326414.db2.gz HVSCJBSPQUTHHU-STQMWFEESA-N 0 3 365.453 1.072 50 10 FDCAHN CN(C)c1ccc([C@H](CNC(=O)C(=O)NCc2cccs2)N(C)C)cc1 ZINC000005340329 518341426 /nfs/dbraw/zinc/34/14/26/518341426.db2.gz YSOLMNMRKHEDOV-KRWDZBQOSA-N 0 3 374.510 1.849 50 10 FDCAHN O=C1N(CC2CC2)CCC[C@]1(O)CNCc1ccc(N2CCOCC2)cc1 ZINC000039400591 136118928 /nfs/dbraw/zinc/11/89/28/136118928.db2.gz XTYJIXCGJMVJKJ-NRFANRHFSA-N 0 3 373.497 1.376 50 10 FDCAHN CN(C)[C@@H](CNC(=O)C(=O)NC1CCCC1)c1ccc2c(c1)CCN2C ZINC000008963840 209477127 /nfs/dbraw/zinc/47/71/27/209477127.db2.gz NLXJQLLVKCUVPL-SFHVURJKSA-N 0 3 358.486 1.457 50 10 FDCAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1ccon1)c1ccc2c(c1)CCCN2C ZINC000013008583 518648942 /nfs/dbraw/zinc/64/89/42/518648942.db2.gz SXWOCEVZGQVWCO-INIZCTEOSA-N 0 3 371.441 1.415 50 10 FDCAHN COc1ccc(N2CCN(C(=O)C3(N)Cc4ccccc4C3)CC2)cc1F ZINC000097019915 536676748 /nfs/dbraw/zinc/67/67/48/536676748.db2.gz RXNOFWDZUQHWKZ-UHFFFAOYSA-N 0 3 369.440 1.979 50 10 FDCAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1ccon1)c1ccc2c(c1)CCN2C ZINC000008963882 518493318 /nfs/dbraw/zinc/49/33/18/518493318.db2.gz YQSUHKCVWBHZQF-HNNXBMFYSA-N 0 3 357.414 1.025 50 10 FDCAHN CN1CCN2C[C@@H](NC(=O)[C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)C[C@H]2C1 ZINC000230145328 537579393 /nfs/dbraw/zinc/57/93/93/537579393.db2.gz UJUYKSWURYAYCF-ZMHQTACCSA-N 0 3 352.482 1.645 50 10 FDCAHN O=C(CNC[C@H]1CCCO1)NCc1ccc(N2CCC(O)CC2)c(F)c1 ZINC000238154309 132248748 /nfs/dbraw/zinc/24/87/48/132248748.db2.gz WGWDJCIQUIOZAU-MRXNPFEDSA-N 0 3 365.449 1.172 50 10 FDCAHN 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