smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cccc(CN2CCc3nnc([C@@H](NC(=O)CC)C(C)C)n3CC2)c1O ZINC000011911065 558296919 /nfs/dbraw/zinc/29/69/19/558296919.db2.gz VSDUJVNTOUBEJE-FQEVSTJZSA-N 0 3 415.538 2.664 50 10 HFCAHN CCOc1cccc(C[NH+]2CCC3(CC[C@@H](CNC(=O)[C@@H]4CCCO4)O3)CC2)c1[O-] ZINC000014879915 558675782 /nfs/dbraw/zinc/67/57/82/558675782.db2.gz NVRDWFZHKXBRBK-ICSRJNTNSA-N 0 3 418.534 2.600 50 10 HFCAHN COc1ccc(N2CCN([C@H]3CCCN(C(=O)CN4CCCCCC4)C3)CC2)cc1 ZINC000055245571 558877340 /nfs/dbraw/zinc/87/73/40/558877340.db2.gz DWMVYBVUQBKSTF-QFIPXVFZSA-N 0 3 414.594 2.684 50 10 HFCAHN CCc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)cc1 ZINC000013008681 569406958 /nfs/dbraw/zinc/40/69/58/569406958.db2.gz CLLSGVNYTPZZDL-JOCHJYFZSA-N 0 3 408.546 2.989 50 10 HFCAHN COc1ccc(C)cc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N(C)C ZINC000013008567 569407001 /nfs/dbraw/zinc/40/70/01/569407001.db2.gz PUYHTUUHHXMYOP-NRFANRHFSA-N 0 3 424.545 2.744 50 10 HFCAHN Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N(C)C ZINC000008963973 571190517 /nfs/dbraw/zinc/19/05/17/571190517.db2.gz ZFVZZBOBWBNEBV-FQEVSTJZSA-N 0 3 414.937 2.998 50 10 HFCAHN CN(C)[C@H](CNC(=O)C(=O)Nc1ccc(F)cc1F)c1ccc2c(c1)CCCN2C ZINC000013008623 569406961 /nfs/dbraw/zinc/40/69/61/569406961.db2.gz LTYOGFZHNFKTGT-HXUWFJFHSA-N 0 3 416.472 2.705 50 10 HFCAHN CSc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N(C)C)c1 ZINC000008963884 571190586 /nfs/dbraw/zinc/19/05/86/571190586.db2.gz YAKOQWZXMCQHPS-FQEVSTJZSA-N 0 3 412.559 2.758 50 10 HFCAHN Cc1ccccc1N1C(=O)C(=CNCCN(C)C)C(=O)N(c2ccccc2)C1=S ZINC000020390833 558359135 /nfs/dbraw/zinc/35/91/35/558359135.db2.gz RQNASZPTOCHSSO-OBGWFSINSA-N 0 3 408.527 2.695 50 10 HFCAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1ccc(F)c(Cl)c1)c1ccc2c(c1)CCN2C ZINC000008963912 571190399 /nfs/dbraw/zinc/19/03/99/571190399.db2.gz QIGCLSMSYKAVAK-IBGZPJMESA-N 0 3 418.900 2.829 50 10 HFCAHN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N(C)C)cc1F ZINC000013008651 569407042 /nfs/dbraw/zinc/40/70/42/569407042.db2.gz YFTAOWDRLAOWQK-NRFANRHFSA-N 0 3 412.509 2.874 50 10 HFCAHN COc1ccc(N2CCN(CCCNc3[nH]c(=S)nc4ccccc43)CC2)cc1 ZINC000575615408 571309086 /nfs/dbraw/zinc/30/90/86/571309086.db2.gz HFAWRFWUZGNBAF-UHFFFAOYSA-N 0 3 409.559 3.551 50 10 HFCAHN CS(=O)(=O)NC1CC[NH+](Cc2c([O-])ccc3cc(Br)ccc32)CC1 ZINC000012942972 569028689 /nfs/dbraw/zinc/02/86/89/569028689.db2.gz FNGVTHWZQJJJJJ-UHFFFAOYSA-N 0 3 413.337 2.822 50 10 HFCAHN CN(C)[C@H](CNC(=O)C(=O)Nc1ccc(F)c(Cl)c1)c1ccc2c(c1)CCN2C ZINC000008963911 571190366 /nfs/dbraw/zinc/19/03/66/571190366.db2.gz QIGCLSMSYKAVAK-LJQANCHMSA-N 0 3 418.900 2.829 50 10 HFCAHN Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N(C)C ZINC000008963974 571190439 /nfs/dbraw/zinc/19/04/39/571190439.db2.gz ZFVZZBOBWBNEBV-HXUWFJFHSA-N 0 3 414.937 2.998 50 10 HFCAHN CCOc1cccc(C[NH+]2CCC3(CC[C@H](CNC(=O)[C@@H]4CCCO4)O3)CC2)c1[O-] ZINC000014879916 558675690 /nfs/dbraw/zinc/67/56/90/558675690.db2.gz NVRDWFZHKXBRBK-QUCCMNQESA-N 0 3 418.534 2.600 50 10 HFCAHN CCOc1cccc(CN2CCc3nnc([C@@H](CC(C)C)NC(C)=O)n3CC2)c1O ZINC000014968010 558686410 /nfs/dbraw/zinc/68/64/10/558686410.db2.gz XBYCILXGEYLACN-GOSISDBHSA-N 0 3 415.538 2.664 50 10 HFCAHN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)cc1F ZINC000013008652 569406937 /nfs/dbraw/zinc/40/69/37/569406937.db2.gz YFTAOWDRLAOWQK-OAQYLSRUSA-N 0 3 412.509 2.874 50 10 HFCAHN CCc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N(C)C)cc1 ZINC000013008683 569407007 /nfs/dbraw/zinc/40/70/07/569407007.db2.gz CLLSGVNYTPZZDL-QFIPXVFZSA-N 0 3 408.546 2.989 50 10 HFCAHN Cc1cc(C(=O)NCCCN2CCC(C(N)=O)CC2)c(C)n1-c1ccc(F)cc1 ZINC000040121316 571177214 /nfs/dbraw/zinc/17/72/14/571177214.db2.gz UFCBRXMCRSAGSO-UHFFFAOYSA-N 0 3 400.498 2.550 50 10 HFCAHN COC(=O)Cc1c(C)c2ccc([O-])c(CNC3CC(C)(C)[NH2+]C(C)(C)C3)c2oc1=O ZINC000009305580 571246560 /nfs/dbraw/zinc/24/65/60/571246560.db2.gz SANUAVIPBDZNIR-UHFFFAOYSA-N 0 3 416.518 2.921 50 10 HFCAHN COC(=O)Cc1c(C)c2ccc([O-])c(C[NH2+]C3CC(C)(C)NC(C)(C)C3)c2oc1=O ZINC000009305580 571246561 /nfs/dbraw/zinc/24/65/61/571246561.db2.gz SANUAVIPBDZNIR-UHFFFAOYSA-N 0 3 416.518 2.921 50 10 HFCAHN COc1ccc(N2CCN(C(=O)CCN3CCN(c4ccccc4)CC3)CC2)cc1 ZINC000012540595 536679179 /nfs/dbraw/zinc/67/91/79/536679179.db2.gz GSGCAKRKTHOBQA-UHFFFAOYSA-N 0 3 408.546 2.556 50 10 HFCAHN CN(C)CCOC(=O)CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000002986501 557436862 /nfs/dbraw/zinc/43/68/62/557436862.db2.gz SRRSAFVDSYPURU-WJDWOHSUSA-N 0 3 422.528 2.502 50 10 HFCAHN [O-]c1ccccc1C[N@@H+]1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020998525 558427552 /nfs/dbraw/zinc/42/75/52/558427552.db2.gz RDZWGTGTUFYKHN-OAQYLSRUSA-N 0 3 409.530 2.903 50 10 HFCAHN [O-]c1ccccc1C[N@H+]1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020998525 558427554 /nfs/dbraw/zinc/42/75/54/558427554.db2.gz RDZWGTGTUFYKHN-OAQYLSRUSA-N 0 3 409.530 2.903 50 10 HFCAHN COc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)cc(OC)c1OC ZINC000005097661 559245168 /nfs/dbraw/zinc/24/51/68/559245168.db2.gz WABKJVWBERCTGS-GOSISDBHSA-N 0 3 401.507 2.811 50 10 HFCAHN COc1ccc(CN2CCN(Cc3ccc(OC)c(C)c3)[C@H](CCO)C2)c(O)c1 ZINC000104338823 569008331 /nfs/dbraw/zinc/00/83/31/569008331.db2.gz QPERDCNLGPZKSO-HXUWFJFHSA-N 0 3 400.519 2.787 50 10 HFCAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1ccc(F)cc1F)c1ccc2c(c1)CCCN2C ZINC000013008621 569406954 /nfs/dbraw/zinc/40/69/54/569406954.db2.gz LTYOGFZHNFKTGT-FQEVSTJZSA-N 0 3 416.472 2.705 50 10 HFCAHN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc(F)c(Cl)c2)N(C)C)cc1 ZINC000004330443 558262331 /nfs/dbraw/zinc/26/23/31/558262331.db2.gz DEWJYTXVLOEOOO-SFHVURJKSA-N 0 3 406.889 2.903 50 10 HFCAHN COc1cccc(C[NH+]2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)c1[O-] ZINC000004700314 557583569 /nfs/dbraw/zinc/58/35/69/557583569.db2.gz RRWWNRKYMHCQGL-UHFFFAOYSA-N 0 3 423.557 2.957 50 10 HFCAHN COc1ccc(N2CCN([C@@H]3CCCN(C(=O)CN4CCCCCC4)C3)CC2)cc1 ZINC000055245569 558877350 /nfs/dbraw/zinc/87/73/50/558877350.db2.gz DWMVYBVUQBKSTF-JOCHJYFZSA-N 0 3 414.594 2.684 50 10 HFCAHN CN(C)[C@H](CNC(=O)C(=O)Nc1cc(F)ccc1F)c1ccc2c(c1)CCCN2C ZINC000013008627 569406940 /nfs/dbraw/zinc/40/69/40/569406940.db2.gz ILXMLBLPWBOPIJ-HXUWFJFHSA-N 0 3 416.472 2.705 50 10 HFCAHN CN(C)[C@H](CNC(=O)C(=O)Nc1ccc(F)c(F)c1)c1ccc2c(c1)CCCN2C ZINC000013008648 569406983 /nfs/dbraw/zinc/40/69/83/569406983.db2.gz ZFRGVBPGRUEEIA-HXUWFJFHSA-N 0 3 416.472 2.705 50 10 HFCAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1cc(F)ccc1F)c1ccc2c(c1)CCCN2C ZINC000013008625 569407038 /nfs/dbraw/zinc/40/70/38/569407038.db2.gz ILXMLBLPWBOPIJ-FQEVSTJZSA-N 0 3 416.472 2.705 50 10 HFCAHN COc1cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)c([N+](=O)[O-])cc1OC ZINC000005097732 559245165 /nfs/dbraw/zinc/24/51/65/559245165.db2.gz IFSKBIHRBZFVPA-SFHVURJKSA-N 0 3 416.478 2.711 50 10 HFCAHN COc1cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)cc(OC)c1OC ZINC000005097662 559245175 /nfs/dbraw/zinc/24/51/75/559245175.db2.gz WABKJVWBERCTGS-SFHVURJKSA-N 0 3 401.507 2.811 50 10 HFCAHN CCOc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)cc1 ZINC000013008580 569407045 /nfs/dbraw/zinc/40/70/45/569407045.db2.gz MHPFXJQQDLTWSA-JOCHJYFZSA-N 0 3 424.545 2.825 50 10 HFCAHN COc1cc(Br)cc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1O ZINC000005010363 557625119 /nfs/dbraw/zinc/62/51/19/557625119.db2.gz LNYMBHWYRVTNPE-OLZOCXBDSA-N 0 3 405.292 2.944 50 10 HFCAHN CCOc1cccc(C[NH+]2CCC3(CC[C@@H](CNC(=O)[C@H]4CCCO4)O3)CC2)c1[O-] ZINC000014879917 558675679 /nfs/dbraw/zinc/67/56/79/558675679.db2.gz NVRDWFZHKXBRBK-AZUAARDMSA-N 0 3 418.534 2.600 50 10 HFCAHN CN(C)[C@@H](CNC(=O)C(=O)NC1CCCCCC1)c1ccc2c(c1)CCCN2C ZINC000013008676 569406991 /nfs/dbraw/zinc/40/69/91/569406991.db2.gz UIDKPROYHUNCCR-NRFANRHFSA-N 0 3 400.567 2.627 50 10 HFCAHN CSc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N(C)C)c1 ZINC000008963883 571190477 /nfs/dbraw/zinc/19/04/77/571190477.db2.gz YAKOQWZXMCQHPS-HXUWFJFHSA-N 0 3 412.559 2.758 50 10 HFCAHN CCOc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N(C)C ZINC000009135441 535516337 /nfs/dbraw/zinc/51/63/37/535516337.db2.gz ZKKPJJKJKBTNQC-OAQYLSRUSA-N 0 3 424.545 2.825 50 10 HFCAHN Cc1cc(C)c(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N(C)C)c(C)c1 ZINC000008963978 571190557 /nfs/dbraw/zinc/19/05/57/571190557.db2.gz LTAJMLMFAQRWOI-OAQYLSRUSA-N 0 3 408.546 2.962 50 10 HFCAHN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N(C)C)cc1Cl ZINC000008964002 571190839 /nfs/dbraw/zinc/19/08/39/571190839.db2.gz VCXPLLIARHAJPB-HXUWFJFHSA-N 0 3 414.937 2.998 50 10 HFCAHN CCOc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N(C)C ZINC000009135440 132228558 /nfs/dbraw/zinc/22/85/58/132228558.db2.gz ZKKPJJKJKBTNQC-NRFANRHFSA-N 0 3 424.545 2.825 50 10 HFCAHN CCOc1cccc(CN2CCc3nnc([C@H](NC(=O)CC)C(C)C)n3CC2)c1O ZINC000011911066 558296928 /nfs/dbraw/zinc/29/69/28/558296928.db2.gz VSDUJVNTOUBEJE-HXUWFJFHSA-N 0 3 415.538 2.664 50 10 HFCAHN CCOc1cccc(CN2CCc3nnc([C@H](CC(C)C)NC(C)=O)n3CC2)c1O ZINC000014968014 558686336 /nfs/dbraw/zinc/68/63/36/558686336.db2.gz XBYCILXGEYLACN-SFHVURJKSA-N 0 3 415.538 2.664 50 10 HFCAHN CC(C)NC(=O)CN1CCN(Cc2c(O)ccc3cc(Br)ccc32)CC1 ZINC000022804231 558513587 /nfs/dbraw/zinc/51/35/87/558513587.db2.gz JUZDBEGGCDUTQV-UHFFFAOYSA-N 0 3 420.351 2.950 50 10 HFCAHN CCOc1cccc(C[NH+]2CCC3(CC[C@H](CNC(=O)[C@H]4CCCO4)O3)CC2)c1[O-] ZINC000014879918 558675798 /nfs/dbraw/zinc/67/57/98/558675798.db2.gz NVRDWFZHKXBRBK-UYAOXDASSA-N 0 3 418.534 2.600 50 10 HFCAHN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)OCCN(C)C)C2=O)cc1 ZINC000002973745 568832120 /nfs/dbraw/zinc/83/21/20/568832120.db2.gz ZFJANJXGVHAPFC-SSZFMOIBSA-N 0 3 408.545 2.781 50 10 HFCAHN COc1ccc(CN2CCN(Cc3ccc(OC)c(C)c3)[C@@H](CCO)C2)c(O)c1 ZINC000020202839 558346063 /nfs/dbraw/zinc/34/60/63/558346063.db2.gz QPERDCNLGPZKSO-FQEVSTJZSA-N 0 3 400.519 2.787 50 10 HFCAHN COc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)c([N+](=O)[O-])cc1OC ZINC000005097731 559245199 /nfs/dbraw/zinc/24/51/99/559245199.db2.gz IFSKBIHRBZFVPA-GOSISDBHSA-N 0 3 416.478 2.711 50 10 HFCAHN COc1ccc(/C=C2/SC(=S)N(CCCC(=O)OCCN(C)C)C2=O)cc1 ZINC000016134119 558773166 /nfs/dbraw/zinc/77/31/66/558773166.db2.gz ZFJANJXGVHAPFC-DTQAZKPQSA-N 0 3 408.545 2.781 50 10 HFCAHN CN(C)Cc1c(C(=O)N(C)C)c2c(cc(-c3cccnc3)c([O-])c2C[NH+](C)C)n1C ZINC000085393721 568984776 /nfs/dbraw/zinc/98/47/76/568984776.db2.gz XASPAGNFRZBSJJ-UHFFFAOYSA-N 0 3 409.534 2.771 50 10 HFCAHN CSc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N(C)C ZINC000008963904 571190416 /nfs/dbraw/zinc/19/04/16/571190416.db2.gz KLXIWJVXPZNIJN-IBGZPJMESA-N 0 3 412.559 2.758 50 10 HFCAHN CN(C)[C@H](CNC(=O)C(=O)NC1CCCCCC1)c1ccc2c(c1)CCCN2C ZINC000013008678 132451990 /nfs/dbraw/zinc/45/19/90/132451990.db2.gz UIDKPROYHUNCCR-OAQYLSRUSA-N 0 3 400.567 2.627 50 10 HFCAHN O=c1cc(CN2CC[NH+](Cc3c([O-])ccc4ccccc43)CC2)nc2sccn21 ZINC000022772627 558509111 /nfs/dbraw/zinc/50/91/11/558509111.db2.gz SJARLDJYLJANLX-UHFFFAOYSA-N 0 3 406.511 2.933 50 10 HFCAHN CSc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N(C)C ZINC000008963903 571190344 /nfs/dbraw/zinc/19/03/44/571190344.db2.gz KLXIWJVXPZNIJN-LJQANCHMSA-N 0 3 412.559 2.758 50 10 HFCAHN CCN(CC)S(=O)(=O)c1ccc(CNCc2ccc(N3CCOCC3)cc2)cc1 ZINC000008429088 569002580 /nfs/dbraw/zinc/00/25/80/569002580.db2.gz NLJICDXPDDNUPT-UHFFFAOYSA-N 0 3 417.575 2.844 50 10 HFCAHN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(F)c(Cl)c2)N(C)C)cc1 ZINC000004330440 558262088 /nfs/dbraw/zinc/26/20/88/558262088.db2.gz DEWJYTXVLOEOOO-GOSISDBHSA-N 0 3 406.889 2.903 50 10 HFCAHN [O-]c1ccccc1C[N@@H+]1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020998527 558427358 /nfs/dbraw/zinc/42/73/58/558427358.db2.gz RDZWGTGTUFYKHN-NRFANRHFSA-N 0 3 409.530 2.903 50 10 HFCAHN [O-]c1ccccc1C[N@H+]1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020998527 558427360 /nfs/dbraw/zinc/42/73/60/558427360.db2.gz RDZWGTGTUFYKHN-NRFANRHFSA-N 0 3 409.530 2.903 50 10 HFCAHN COc1ccc(C)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N(C)C ZINC000013008564 569406965 /nfs/dbraw/zinc/40/69/65/569406965.db2.gz PUYHTUUHHXMYOP-OAQYLSRUSA-N 0 3 424.545 2.744 50 10 HFCAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1ccc(F)c(F)c1)c1ccc2c(c1)CCCN2C ZINC000013008643 569406919 /nfs/dbraw/zinc/40/69/19/569406919.db2.gz ZFRGVBPGRUEEIA-FQEVSTJZSA-N 0 3 416.472 2.705 50 10 HFCAHN O=C(CN1CCN(Cc2c(O)ccc3cc(Br)ccc32)CC1)NC1CC1 ZINC000022775237 558509407 /nfs/dbraw/zinc/50/94/07/558509407.db2.gz FGKIYHCOAGOCAZ-UHFFFAOYSA-N 0 3 418.335 2.704 50 10 HFCAHN CS(=O)(=O)N[C@H]1CCC[N@H+](Cc2c([O-])ccc3cc(Br)ccc32)C1 ZINC000054468714 569284217 /nfs/dbraw/zinc/28/42/17/569284217.db2.gz AKALRTLDXCABNJ-AWEZNQCLSA-N 0 3 413.337 2.822 50 10 HFCAHN CS(=O)(=O)N[C@H]1CCC[N@@H+](Cc2c([O-])ccc3cc(Br)ccc32)C1 ZINC000054468714 569284218 /nfs/dbraw/zinc/28/42/18/569284218.db2.gz AKALRTLDXCABNJ-AWEZNQCLSA-N 0 3 413.337 2.822 50 10 HFCAHN Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N(C)C ZINC000008964006 571190828 /nfs/dbraw/zinc/19/08/28/571190828.db2.gz ZSMBASLHKQMUEW-HXUWFJFHSA-N 0 3 414.937 2.998 50 10 HFCAHN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N(C)C)cc1Cl 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