smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](O)C[NH+]1CCC(C[N@@H+](C)CCCN2C(=O)CNC2=O)CC1 ZINC000105862656 377369497 /nfs/dbraw/zinc/36/94/97/377369497.db2.gz QBBJZLAIULSQNI-ZDUSSCGKSA-N 2 1 326.441 -0.047 10 0 EBAEMP C[N@@H+](CC(=O)N1CCNC1=O)C1CCN(CCn2cccn2)CC1 ZINC000105863128 381249631 /nfs/dbraw/zinc/24/96/31/381249631.db2.gz YAJNRISYDFFKMA-UHFFFAOYSA-N 2 1 334.424 -0.169 10 0 EBAEMP O=C(C[C@@H]1C[N@H+](Cc2ccccc2)CCO1)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000262400548 154230703 /nfs/dbraw/zinc/23/07/03/154230703.db2.gz YOQPQMDAWDHHRR-BBWFWOEESA-N 2 1 333.432 -0.026 10 0 EBAEMP O=C(C[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000262400548 154230705 /nfs/dbraw/zinc/23/07/05/154230705.db2.gz YOQPQMDAWDHHRR-BBWFWOEESA-N 2 1 333.432 -0.026 10 0 EBAEMP CC(C)[N@H+]1CCO[C@@H](CN2CCN(C(=O)N[C@@H]3CC[NH2+]C3)CC2)C1 ZINC000333752610 418999186 /nfs/dbraw/zinc/99/91/86/418999186.db2.gz ZGMCTKQXEQKNBL-CVEARBPZSA-N 2 1 339.484 -0.215 10 0 EBAEMP C[N@H+](Cc1cc(=O)[nH]c(N)n1)[C@@H]1CCN(C(=O)[C@H]2CCC[NH+]2C)C1 ZINC000333009300 420634766 /nfs/dbraw/zinc/63/47/66/420634766.db2.gz FLGUOJFJLBVTIY-CHWSQXEVSA-N 2 1 334.424 -0.109 10 0 EBAEMP C[N@@H+](Cc1cc(=O)[nH]c(N)n1)[C@@H]1CCN(C(=O)[C@H]2CCC[NH+]2C)C1 ZINC000333009300 420634771 /nfs/dbraw/zinc/63/47/71/420634771.db2.gz FLGUOJFJLBVTIY-CHWSQXEVSA-N 2 1 334.424 -0.109 10 0 EBAEMP C[NH+](Cc1cc(=O)[nH]c(N)n1)[C@@H]1CCN(C(=O)[C@H]2CCC[N@@H+]2C)C1 ZINC000333009300 420634776 /nfs/dbraw/zinc/63/47/76/420634776.db2.gz FLGUOJFJLBVTIY-CHWSQXEVSA-N 2 1 334.424 -0.109 10 0 EBAEMP C[NH+](Cc1cc(=O)[nH]c(N)n1)[C@@H]1CCN(C(=O)[C@H]2CCC[N@H+]2C)C1 ZINC000333009300 420634783 /nfs/dbraw/zinc/63/47/83/420634783.db2.gz FLGUOJFJLBVTIY-CHWSQXEVSA-N 2 1 334.424 -0.109 10 0 EBAEMP C[N@@H+]1CCN(Cc2ccccc2)[C@H](CNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)C1 ZINC000662939362 421112553 /nfs/dbraw/zinc/11/25/53/421112553.db2.gz FECZXCKPWYXNOF-BRWVUGGUSA-N 2 1 332.448 -0.358 10 0 EBAEMP C[N@H+]1CCN(Cc2ccccc2)[C@H](CNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)C1 ZINC000662939362 421112555 /nfs/dbraw/zinc/11/25/55/421112555.db2.gz FECZXCKPWYXNOF-BRWVUGGUSA-N 2 1 332.448 -0.358 10 0 EBAEMP Cc1nc2c(c(N3CC[NH+](CCC(N)=O)CC3)n1)CC[N@@H+](C)CC2 ZINC000065468394 279111974 /nfs/dbraw/zinc/11/19/74/279111974.db2.gz UZCAZWUEACTALQ-UHFFFAOYSA-N 2 1 332.452 -0.187 10 0 EBAEMP CC[N@@H+]1CCC[C@H](NC(=O)NCCC(=O)N2CC[NH+](C)CC2)C1 ZINC000194144878 285267097 /nfs/dbraw/zinc/26/70/97/285267097.db2.gz WKDGKLAQESHXSX-AWEZNQCLSA-N 2 1 325.457 -0.066 10 0 EBAEMP CC[N@H+]1CCC[C@H](NC(=O)NCCC(=O)N2CC[NH+](C)CC2)C1 ZINC000194144878 285267102 /nfs/dbraw/zinc/26/71/02/285267102.db2.gz WKDGKLAQESHXSX-AWEZNQCLSA-N 2 1 325.457 -0.066 10 0 EBAEMP CC(C)[N@H+]1CCO[C@H](CN2CCN(C(=O)[C@@H]3COCCN3)CC2)C1 ZINC000178884295 419777734 /nfs/dbraw/zinc/77/77/34/419777734.db2.gz DQXKXJRGVBTRFC-CVEARBPZSA-N 2 1 340.468 -0.772 10 0 EBAEMP CC(C)N1CCO[C@H](CN2CCN(C(=O)[C@@H]3COCCN3)CC2)C1 ZINC000178884295 419777745 /nfs/dbraw/zinc/77/77/45/419777745.db2.gz DQXKXJRGVBTRFC-CVEARBPZSA-N 2 1 340.468 -0.772 10 0 EBAEMP CN(C)CC[NH+]1CCC(NC(=O)N2CCO[C@H](C[NH+](C)C)C2)CC1 ZINC000117030104 419808420 /nfs/dbraw/zinc/80/84/20/419808420.db2.gz OHSKHJPHUWXTFH-MRXNPFEDSA-N 2 1 341.500 -0.016 10 0 EBAEMP CC(C)[N@H+]1CCO[C@H](CN2CCN(C(=O)[C@@]3(F)CC[NH2+]C3)CC2)C1 ZINC000246172083 719409138 /nfs/dbraw/zinc/40/91/38/719409138.db2.gz BGNHTTXPIPKTEI-NVXWUHKLSA-N 2 1 342.459 -0.059 10 0 EBAEMP CC[N@H+]1CCC[C@@H](NC(=O)C(=O)Nc2ccn(CC[NH+](C)C)n2)C1 ZINC000151869144 376998368 /nfs/dbraw/zinc/99/83/68/376998368.db2.gz QBPXTEFGBYSRGS-CYBMUJFWSA-N 2 1 336.440 -0.016 10 0 EBAEMP C[NH+](C)C[C@H]1CN(Cc2cnc(N3CC[NH+](C)CC3)nc2)CCO1 ZINC000128092951 381294498 /nfs/dbraw/zinc/29/44/98/381294498.db2.gz GEFPMOSZEKYFNY-INIZCTEOSA-N 2 1 334.468 -0.009 10 0 EBAEMP C[NH+](C)CCn1ccc(NC(=O)C(=O)N2CC[N@H+]3CCC[C@@H]3C2)n1 ZINC000178881322 154121048 /nfs/dbraw/zinc/12/10/48/154121048.db2.gz WXADKFXGHCCSCP-CYBMUJFWSA-N 2 1 334.424 -0.310 10 0 EBAEMP CC(C)C[N@H+]1CCO[C@H](CNC(=O)CN2C[C@@H]3C[NH+](C)C[C@@H]3C2)C1 ZINC000193626223 154160652 /nfs/dbraw/zinc/16/06/52/154160652.db2.gz CHCOQQIYTOKWGG-IXDOHACOSA-N 2 1 338.496 -0.047 10 0 EBAEMP CC(C)C[NH+]1CCO[C@H](CNC(=O)CN2C[C@@H]3C[N@@H+](C)C[C@@H]3C2)C1 ZINC000193626223 154160657 /nfs/dbraw/zinc/16/06/57/154160657.db2.gz CHCOQQIYTOKWGG-IXDOHACOSA-N 2 1 338.496 -0.047 10 0 EBAEMP CC(C)C[NH+]1CCO[C@H](CNC(=O)CN2C[C@@H]3C[N@H+](C)C[C@@H]3C2)C1 ZINC000193626223 154160661 /nfs/dbraw/zinc/16/06/61/154160661.db2.gz CHCOQQIYTOKWGG-IXDOHACOSA-N 2 1 338.496 -0.047 10 0 EBAEMP C[NH+]1CCN(C(=O)Cc2ccc(NC(=O)[C@@H]3C[C@@H](O)C[NH2+]3)cc2)CC1 ZINC000237194223 154171552 /nfs/dbraw/zinc/17/15/52/154171552.db2.gz CKNKWQNCUTZIDM-CVEARBPZSA-N 2 1 346.431 -0.336 10 0 EBAEMP CN1CC[NH+](Cc2ccc(C(=O)NC[C@@H]3C[NH2+]C[C@@H]3O)cc2)CC1 ZINC000262066834 154210913 /nfs/dbraw/zinc/21/09/13/154210913.db2.gz BGPMMZQBJIQEDR-IRXDYDNUSA-N 2 1 332.448 -0.256 10 0 EBAEMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)C[C@@H](O)CN2CCCC2=O)CC1 ZINC000246691070 154183188 /nfs/dbraw/zinc/18/31/88/154183188.db2.gz AGKDYTJAXWPMGY-GDBMZVCRSA-N 2 1 327.469 -0.006 10 0 EBAEMP Cn1c2ncn(CC[N@@H+]3CC[C@H]([NH3+])C(C)(C)C3)c2c(=O)n(C)c1=O ZINC000261626901 154193937 /nfs/dbraw/zinc/19/39/37/154193937.db2.gz DYPNLVOSHBLLEC-NSHDSACASA-N 2 1 334.424 -0.507 10 0 EBAEMP Cn1c2ncn(CC[N@H+]3CC[C@H]([NH3+])C(C)(C)C3)c2c(=O)n(C)c1=O ZINC000261626901 154193940 /nfs/dbraw/zinc/19/39/40/154193940.db2.gz DYPNLVOSHBLLEC-NSHDSACASA-N 2 1 334.424 -0.507 10 0 EBAEMP C[N@H+](Cc1cc(=O)[nH]c(N)n1)[C@@H]1CCN(C(=O)[C@@H]2CCC[NH+]2C)C1 ZINC000333009303 420635151 /nfs/dbraw/zinc/63/51/51/420635151.db2.gz FLGUOJFJLBVTIY-OLZOCXBDSA-N 2 1 334.424 -0.109 10 0 EBAEMP C[N@@H+](Cc1cc(=O)[nH]c(N)n1)[C@@H]1CCN(C(=O)[C@@H]2CCC[NH+]2C)C1 ZINC000333009303 420635154 /nfs/dbraw/zinc/63/51/54/420635154.db2.gz FLGUOJFJLBVTIY-OLZOCXBDSA-N 2 1 334.424 -0.109 10 0 EBAEMP C[NH+](Cc1cc(=O)[nH]c(N)n1)[C@@H]1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)C1 ZINC000333009303 420635158 /nfs/dbraw/zinc/63/51/58/420635158.db2.gz FLGUOJFJLBVTIY-OLZOCXBDSA-N 2 1 334.424 -0.109 10 0 EBAEMP C[NH+](Cc1cc(=O)[nH]c(N)n1)[C@@H]1CCN(C(=O)[C@@H]2CCC[N@H+]2C)C1 ZINC000333009303 420635161 /nfs/dbraw/zinc/63/51/61/420635161.db2.gz FLGUOJFJLBVTIY-OLZOCXBDSA-N 2 1 334.424 -0.109 10 0 EBAEMP Cn1nc(CO)c2c1CCN(C(=O)[C@H]1CC3(C[N@H+]1C)CC[NH2+]CC3)C2 ZINC000072418242 545685369 /nfs/dbraw/zinc/68/53/69/545685369.db2.gz AJVZVFAKABDMEH-MRXNPFEDSA-N 2 1 347.463 -0.129 10 0 EBAEMP C[NH+]1CCN([C@H](C(=O)NC[C@@H]2C[NH2+]C[C@@H]2O)c2ccccc2)CC1 ZINC000262062114 545968427 /nfs/dbraw/zinc/96/84/27/545968427.db2.gz AXPKYMVTYWCRCY-ULQDDVLXSA-N 2 1 332.448 -0.328 10 0 EBAEMP CC[N@@H+]1CCC[C@@H](NC(=O)NCCC(=O)N2CC[NH+](C)CC2)C1 ZINC000194144895 285230945 /nfs/dbraw/zinc/23/09/45/285230945.db2.gz WKDGKLAQESHXSX-CQSZACIVSA-N 2 1 325.457 -0.066 10 0 EBAEMP CC[N@H+]1CCC[C@@H](NC(=O)NCCC(=O)N2CC[NH+](C)CC2)C1 ZINC000194144895 285230951 /nfs/dbraw/zinc/23/09/51/285230951.db2.gz WKDGKLAQESHXSX-CQSZACIVSA-N 2 1 325.457 -0.066 10 0 EBAEMP CCNC(=O)COc1ccc(C[NH2+]C[C@H]2C[NH2+]C[C@H]2O)cc1OC ZINC000263194668 154254287 /nfs/dbraw/zinc/25/42/87/154254287.db2.gz IHDCNPSCKLSJAH-UONOGXRCSA-N 2 1 337.420 -0.120 10 0 EBAEMP CC[C@H](O)C[NH+]1CCN(C(=O)NC[C@H](C)N2CCOCC2)CC1 ZINC000184829721 546413529 /nfs/dbraw/zinc/41/35/29/546413529.db2.gz QWHRXMODAZWJHJ-GJZGRUSLSA-N 2 1 328.457 -0.195 10 0 EBAEMP Cc1nc2c(c(N3CCC[N@H+](C)CC3)n1)CC[NH+](C[C@@H](O)CO)CC2 ZINC000106979006 376580645 /nfs/dbraw/zinc/58/06/45/376580645.db2.gz WFPDGBRGFFRANR-OAHLLOKOSA-N 2 1 349.479 -0.319 10 0 EBAEMP Cc1nc2c(c(N3CCC[NH+](C)CC3)n1)CC[N@H+](C[C@@H](O)CO)CC2 ZINC000106979006 376580653 /nfs/dbraw/zinc/58/06/53/376580653.db2.gz WFPDGBRGFFRANR-OAHLLOKOSA-N 2 1 349.479 -0.319 10 0 EBAEMP Cc1nc2c(c(N3CCC[NH+](C)CC3)n1)CC[N@@H+](C[C@@H](O)CO)CC2 ZINC000106979006 376580663 /nfs/dbraw/zinc/58/06/63/376580663.db2.gz WFPDGBRGFFRANR-OAHLLOKOSA-N 2 1 349.479 -0.319 10 0 EBAEMP CC(C)C[N@H+]1CCO[C@@H](CNC(=O)CN2CCCNC(=O)[C@H]2C)C1 ZINC000249027915 154192102 /nfs/dbraw/zinc/19/21/02/154192102.db2.gz LDQOQSQKKSEMMC-CABCVRRESA-N 2 1 340.468 -0.330 10 0 EBAEMP CC(C)CN1CCO[C@@H](CNC(=O)CN2CCCNC(=O)[C@H]2C)C1 ZINC000249027915 154192106 /nfs/dbraw/zinc/19/21/06/154192106.db2.gz LDQOQSQKKSEMMC-CABCVRRESA-N 2 1 340.468 -0.330 10 0 EBAEMP COc1cc(C[NH2+]C[C@@H]2C[NH2+]C[C@@H]2O)cc(Cl)c1OCC(N)=O ZINC000262145320 154215413 /nfs/dbraw/zinc/21/54/13/154215413.db2.gz QFTORPUUSYULSX-PWSUYJOCSA-N 2 1 343.811 -0.117 10 0 EBAEMP CCCNC(=O)C[NH+]1CCC(NC(=O)[C@@H]2CC[C@H](C[NH3+])O2)CC1 ZINC000262187491 154217307 /nfs/dbraw/zinc/21/73/07/154217307.db2.gz ZMTICCJLPNPUDI-KGLIPLIRSA-N 2 1 326.441 -0.401 10 0 EBAEMP C[NH+]1CCN(C(=O)Cc2cccc(NC(=O)[C@H]3C[C@@H](O)C[NH2+]3)c2)CC1 ZINC000262566909 154238538 /nfs/dbraw/zinc/23/85/38/154238538.db2.gz YCZKCWLCZMBRQA-HZPDHXFCSA-N 2 1 346.431 -0.336 10 0 EBAEMP NC(=O)C[C@H]([NH3+])C(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCCO1 ZINC000390851526 419016573 /nfs/dbraw/zinc/01/65/73/419016573.db2.gz DQSQPHLHENGYDG-CABCVRRESA-N 2 1 334.420 -0.404 10 0 EBAEMP NC(=O)C[C@H]([NH3+])C(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCCO1 ZINC000390851526 419016575 /nfs/dbraw/zinc/01/65/75/419016575.db2.gz DQSQPHLHENGYDG-CABCVRRESA-N 2 1 334.420 -0.404 10 0 EBAEMP C[C@@H]1C[N@@H+](CC(C)(C)O)CCN1C(=O)NC[C@@H]1CN(C)CCO1 ZINC000188540154 419792954 /nfs/dbraw/zinc/79/29/54/419792954.db2.gz YWTTUCZEZXKHQI-ZIAGYGMSSA-N 2 1 328.457 -0.196 10 0 EBAEMP C[C@@H]1CN(CC(C)(C)O)CCN1C(=O)NC[C@@H]1CN(C)CCO1 ZINC000188540154 419792965 /nfs/dbraw/zinc/79/29/65/419792965.db2.gz YWTTUCZEZXKHQI-ZIAGYGMSSA-N 2 1 328.457 -0.196 10 0 EBAEMP Cn1cc([C@H]2C[NH2+]CCN2C(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)cn1 ZINC000181381165 289157415 /nfs/dbraw/zinc/15/74/15/289157415.db2.gz BWYHVYREZQWXDJ-DZGCQCFKSA-N 2 1 348.451 -0.697 10 0 EBAEMP CC[C@@H](O)C[NH+]1CCN(C(=O)NC[C@@H](C)N2CCOCC2)CC1 ZINC000184829705 546413051 /nfs/dbraw/zinc/41/30/51/546413051.db2.gz QWHRXMODAZWJHJ-HUUCEWRRSA-N 2 1 328.457 -0.195 10 0 EBAEMP C[NH+]1CCN(C(=O)Cn2cc(NC(=O)CC[C@H]3CC[NH2+]C3)cn2)CC1 ZINC000261936673 154206169 /nfs/dbraw/zinc/20/61/69/154206169.db2.gz ZQNOLWJBHGKPOV-AWEZNQCLSA-N 2 1 348.451 -0.015 10 0 EBAEMP C[C@H](O)C[N@@H+]1CCN(C(=O)[C@H]2C[NH2+]C[C@@H]2c2cnn(C)c2)C[C@@H]1C ZINC000262099947 154213759 /nfs/dbraw/zinc/21/37/59/154213759.db2.gz DPFKTVALUKXEHG-UGQVUOCMSA-N 2 1 335.452 -0.363 10 0 EBAEMP C[C@H](O)C[N@H+]1CCN(C(=O)[C@H]2C[NH2+]C[C@@H]2c2cnn(C)c2)C[C@@H]1C ZINC000262099947 154213761 /nfs/dbraw/zinc/21/37/61/154213761.db2.gz DPFKTVALUKXEHG-UGQVUOCMSA-N 2 1 335.452 -0.363 10 0 EBAEMP CC[N@H+]1CCC[C@@H]1CN1C[C@H](C(=O)NC[C@@H]2C[NH2+]C[C@@H]2O)CC1=O ZINC000262229253 154218920 /nfs/dbraw/zinc/21/89/20/154218920.db2.gz KEFDKEWSJYAYNW-BARDWOONSA-N 2 1 338.452 -0.984 10 0 EBAEMP CNC(=O)NC(=O)CC[N@H+]1CCN(C2CC[NH+](C)CC2)[C@@H](C)C1 ZINC000408079956 419191593 /nfs/dbraw/zinc/19/15/93/419191593.db2.gz ITGPLZQEHLZGHX-ZDUSSCGKSA-N 2 1 325.457 -0.068 10 0 EBAEMP CC(C)[N@H+]1CCO[C@@H](CN2CCN(C(=O)[C@]3(F)CC[NH2+]C3)CC2)C1 ZINC000178885784 649980187 /nfs/dbraw/zinc/98/01/87/649980187.db2.gz BGNHTTXPIPKTEI-RDJZCZTQSA-N 2 1 342.459 -0.059 10 0 EBAEMP CC[N@H+]1CCC[C@@H]1CN1C[C@H](C(=O)NC[C@H]2C[NH2+]C[C@@H]2O)CC1=O ZINC000262230363 154220326 /nfs/dbraw/zinc/22/03/26/154220326.db2.gz KEFDKEWSJYAYNW-TUVASFSCSA-N 2 1 338.452 -0.984 10 0 EBAEMP C[NH+]1CCN(C(=O)Cc2cccc(NC(=O)[C@@H]3C[C@@H](O)C[NH2+]3)c2)CC1 ZINC000262566907 154238302 /nfs/dbraw/zinc/23/83/02/154238302.db2.gz YCZKCWLCZMBRQA-CVEARBPZSA-N 2 1 346.431 -0.336 10 0 EBAEMP NC(=O)C[C@H]([NH3+])C(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCCO1 ZINC000390851544 419015656 /nfs/dbraw/zinc/01/56/56/419015656.db2.gz DQSQPHLHENGYDG-GJZGRUSLSA-N 2 1 334.420 -0.404 10 0 EBAEMP NC(=O)C[C@H]([NH3+])C(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCCO1 ZINC000390851544 419015657 /nfs/dbraw/zinc/01/56/57/419015657.db2.gz DQSQPHLHENGYDG-GJZGRUSLSA-N 2 1 334.420 -0.404 10 0 EBAEMP CNC(=O)NC(=O)CC[N@H+]1CCN(C2CC[NH+](C)CC2)[C@H](C)C1 ZINC000408079955 419191326 /nfs/dbraw/zinc/19/13/26/419191326.db2.gz ITGPLZQEHLZGHX-CYBMUJFWSA-N 2 1 325.457 -0.068 10 0 EBAEMP O=C(NCCC[NH+]1CCOCC1)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000192804316 420718214 /nfs/dbraw/zinc/71/82/14/420718214.db2.gz VCSNVVPIGSPPOK-OAHLLOKOSA-N 2 1 328.457 -0.145 10 0 EBAEMP CC[C@@H](O)C[NH+]1CCN(C(=O)NC[C@H](C)N2CCOCC2)CC1 ZINC000184829738 546413495 /nfs/dbraw/zinc/41/34/95/546413495.db2.gz QWHRXMODAZWJHJ-LSDHHAIUSA-N 2 1 328.457 -0.195 10 0 EBAEMP NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]cn1 ZINC000071788308 376538035 /nfs/dbraw/zinc/53/80/35/376538035.db2.gz JJTHCGQIARDBDB-ZFWWWQNUSA-N 2 1 340.387 -0.026 10 0 EBAEMP C[C@H]1C[NH+](C(C)(C)CNC(=O)N(C)[C@H]2C[NH2+]C[C@@H]2O)C[C@H](C)O1 ZINC000333361289 381912408 /nfs/dbraw/zinc/91/24/08/381912408.db2.gz LCLIHCIOUOHJOV-XUXIUFHCSA-N 2 1 328.457 -0.152 10 0 EBAEMP CN1CC[NH+](Cc2ccc(C(=O)NC[C@H]3C[NH2+]C[C@H]3O)cc2)CC1 ZINC000262066829 154210741 /nfs/dbraw/zinc/21/07/41/154210741.db2.gz BGPMMZQBJIQEDR-IAGOWNOFSA-N 2 1 332.448 -0.256 10 0 EBAEMP COc1cc(C[NH2+]C[C@H]2C[NH2+]C[C@@H]2O)cc(Cl)c1OCC(N)=O ZINC000262145319 154215139 /nfs/dbraw/zinc/21/51/39/154215139.db2.gz QFTORPUUSYULSX-JQWIXIFHSA-N 2 1 343.811 -0.117 10 0 EBAEMP C[C@@H](O)C[N@@H+]1CCN(C(=O)[C@H]2C[NH2+]C[C@@H]2c2cnn(C)c2)C[C@@H]1C ZINC000262099949 287093465 /nfs/dbraw/zinc/09/34/65/287093465.db2.gz DPFKTVALUKXEHG-XNISGKROSA-N 2 1 335.452 -0.363 10 0 EBAEMP C[C@@H](O)C[N@H+]1CCN(C(=O)[C@H]2C[NH2+]C[C@@H]2c2cnn(C)c2)C[C@@H]1C ZINC000262099949 287093466 /nfs/dbraw/zinc/09/34/66/287093466.db2.gz DPFKTVALUKXEHG-XNISGKROSA-N 2 1 335.452 -0.363 10 0 EBAEMP CN(C(=O)NCC1([NH+]2CCOCC2)CCCCC1)[C@H]1C[NH2+]C[C@@H]1O ZINC000333911033 419594109 /nfs/dbraw/zinc/59/41/09/419594109.db2.gz LKEQQXMIXVTVFZ-GJZGRUSLSA-N 2 1 340.468 -0.004 10 0 EBAEMP C[C@H](O)C[N@@H+](C)C1CCN(C(=O)C2CN(C)CC[NH+](C)C2)CC1 ZINC000907575028 650086885 /nfs/dbraw/zinc/08/68/85/650086885.db2.gz NLKCDYHRRZRQLU-AWEZNQCLSA-N 2 1 326.485 -0.217 10 0 EBAEMP C[C@H](O)C[NH+](C)C1CCN(C(=O)C2CN(C)CC[N@H+](C)C2)CC1 ZINC000907575028 650086888 /nfs/dbraw/zinc/08/68/88/650086888.db2.gz NLKCDYHRRZRQLU-AWEZNQCLSA-N 2 1 326.485 -0.217 10 0 EBAEMP C[C@H](O)C[NH+](C)C1CCN(C(=O)C2CN(C)CC[N@@H+](C)C2)CC1 ZINC000907575028 650086892 /nfs/dbraw/zinc/08/68/92/650086892.db2.gz NLKCDYHRRZRQLU-AWEZNQCLSA-N 2 1 326.485 -0.217 10 0 EBAEMP C[C@H]1[NH2+]CCC[C@@H]1NC(=O)N1CC[NH+](CCC(=O)N(C)C)CC1 ZINC000333900796 291189910 /nfs/dbraw/zinc/18/99/10/291189910.db2.gz ZUTKYCYRBXHHKW-KGLIPLIRSA-N 2 1 325.457 -0.068 10 0 EBAEMP CC[N@H+]1CCC[C@H](NC(=O)C(=O)Nc2ccn(CC[NH+](C)C)n2)C1 ZINC000151869062 376998458 /nfs/dbraw/zinc/99/84/58/376998458.db2.gz QBPXTEFGBYSRGS-ZDUSSCGKSA-N 2 1 336.440 -0.016 10 0 EBAEMP C[C@@H]1[NH2+]CCC[C@H]1NC(=O)N1CC[NH+](CCC(=O)N(C)C)CC1 ZINC000333900797 545874016 /nfs/dbraw/zinc/87/40/16/545874016.db2.gz ZUTKYCYRBXHHKW-UONOGXRCSA-N 2 1 325.457 -0.068 10 0 EBAEMP CO[C@@H]1C[NH2+][C@H](C(=O)N2CCN(c3cc[nH+]c(N(C)C)n3)CC2)C1 ZINC000583618127 419148670 /nfs/dbraw/zinc/14/86/70/419148670.db2.gz FCIJZSPFAMVOTJ-STQMWFEESA-N 2 1 334.424 -0.432 10 0 EBAEMP C[C@@H]1[NH2+]CCC[C@@H]1NC(=O)N1CC[NH+](CCC(=O)N(C)C)CC1 ZINC000333900790 545874264 /nfs/dbraw/zinc/87/42/64/545874264.db2.gz ZUTKYCYRBXHHKW-KBPBESRZSA-N 2 1 325.457 -0.068 10 0 EBAEMP CC(C)[N@H+]1CCO[C@@H](CN2CCN(C(=O)[C@@]3(F)CC[NH2+]C3)CC2)C1 ZINC000246172078 719409285 /nfs/dbraw/zinc/40/92/85/719409285.db2.gz BGNHTTXPIPKTEI-DOTOQJQBSA-N 2 1 342.459 -0.059 10 0 EBAEMP Cn1cc(O[C@@H]2C[N@H+](CCC(=O)N3CC[NH+](C)CC3)C[C@H]2O)cn1 ZINC000625629138 376324591 /nfs/dbraw/zinc/32/45/91/376324591.db2.gz RVLPUGSKEGLPNP-HUUCEWRRSA-N 2 1 337.424 -0.992 10 0 EBAEMP Cn1cc(O[C@@H]2C[N@@H+](CCC(=O)N3CC[NH+](C)CC3)C[C@H]2O)cn1 ZINC000625629138 376324600 /nfs/dbraw/zinc/32/46/00/376324600.db2.gz RVLPUGSKEGLPNP-HUUCEWRRSA-N 2 1 337.424 -0.992 10 0 EBAEMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2cn(C)c(=O)n(C)c2=O)CC1 ZINC000179517433 380899206 /nfs/dbraw/zinc/89/92/06/380899206.db2.gz LMKFXVLHDKAQAN-ZDUSSCGKSA-N 2 1 338.452 -0.391 10 0 EBAEMP C[N@H+]1CCC[C@H]1C(=O)N1CCN(C(=O)c2[nH]nc3c2C[NH2+]CC3)CC1 ZINC000188955201 381111279 /nfs/dbraw/zinc/11/12/79/381111279.db2.gz LMJQSWVXIRIHCO-AWEZNQCLSA-N 2 1 346.435 -0.566 10 0 EBAEMP CN(CCN(C)C1CC[NH+](C)CC1)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000105279301 381249674 /nfs/dbraw/zinc/24/96/74/381249674.db2.gz NNYVWRHZWBDCTF-MRXNPFEDSA-N 3 1 341.500 -0.016 10 0 EBAEMP CC[N@H+]1CCC[C@@H]1CN1C[C@H](C(=O)NC[C@H]2C[NH2+]C[C@H]2O)CC1=O ZINC000262230359 154220067 /nfs/dbraw/zinc/22/00/67/154220067.db2.gz KEFDKEWSJYAYNW-KBUPBQIOSA-N 2 1 338.452 -0.984 10 0 EBAEMP C[C@H]1[NH2+]CCC[C@H]1NC(=O)N1CC[NH+](CCC(=O)N(C)C)CC1 ZINC000333900798 545874280 /nfs/dbraw/zinc/87/42/80/545874280.db2.gz ZUTKYCYRBXHHKW-ZIAGYGMSSA-N 2 1 325.457 -0.068 10 0 EBAEMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)C[C@H](O)CN2CCOCC2)CC1 ZINC000105903233 377371181 /nfs/dbraw/zinc/37/11/81/377371181.db2.gz XRZLMAHKLWSZQV-RDJZCZTQSA-N 2 1 329.485 -0.296 10 0 EBAEMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)C[C@H](O)CN2CCOCC2)CC1 ZINC000105903236 377371201 /nfs/dbraw/zinc/37/12/01/377371201.db2.gz XRZLMAHKLWSZQV-WBVHZDCISA-N 2 1 329.485 -0.296 10 0 EBAEMP C[NH+]1CCC[C@H]1CNC(=O)COCC(=O)NC[C@H]1CCC[N@@H+]1C ZINC000112924211 378896269 /nfs/dbraw/zinc/89/62/69/378896269.db2.gz QOWUUXVUKXCWMM-OKILXGFUSA-N 2 1 326.441 -0.576 10 0 EBAEMP C[NH+]1CCC[C@@H]1CNC(=O)COCC(=O)NC[C@@H]1CCC[N@@H+]1C ZINC000112924211 378896273 /nfs/dbraw/zinc/89/62/73/378896273.db2.gz QOWUUXVUKXCWMM-OKILXGFUSA-N 2 1 326.441 -0.576 10 0 EBAEMP C[NH+]1CCC[C@@H]1CNC(=O)COCC(=O)NC[C@@H]1CCC[N@H+]1C ZINC000112924211 378896278 /nfs/dbraw/zinc/89/62/78/378896278.db2.gz QOWUUXVUKXCWMM-OKILXGFUSA-N 2 1 326.441 -0.576 10 0 EBAEMP C[NH+]1CCN([C@H](C(=O)NC[C@H]2C[NH2+]C[C@@H]2O)c2ccccc2)CC1 ZINC000262062113 154210349 /nfs/dbraw/zinc/21/03/49/154210349.db2.gz AXPKYMVTYWCRCY-IKGGRYGDSA-N 2 1 332.448 -0.328 10 0 EBAEMP COCC[N@H+]1CCC[C@H]1CNC(=O)[C@H]1C[NH2+]C[C@@H]1c1cnn(C)c1 ZINC000262207439 154218427 /nfs/dbraw/zinc/21/84/27/154218427.db2.gz IOTXBVJUHUGSJO-XHSDSOJGSA-N 2 1 335.452 -0.050 10 0 EBAEMP COCC[N@@H+]1CCN(C(=O)[C@H]2C[NH2+]C[C@@H]2c2cnn(C)c2)C[C@H]1C ZINC000262273345 154222005 /nfs/dbraw/zinc/22/20/05/154222005.db2.gz NGILZNUZCNAQPO-BMFZPTHFSA-N 2 1 335.452 -0.098 10 0 EBAEMP COCC[N@H+]1CCN(C(=O)[C@H]2C[NH2+]C[C@@H]2c2cnn(C)c2)C[C@H]1C ZINC000262273345 154222006 /nfs/dbraw/zinc/22/20/06/154222006.db2.gz NGILZNUZCNAQPO-BMFZPTHFSA-N 2 1 335.452 -0.098 10 0 EBAEMP C[N@@H+](CCN1CCN(C(=O)[C@@H]2C[C@@H](O)C[NH2+]2)CC1)Cc1ccccc1 ZINC000262368631 154228521 /nfs/dbraw/zinc/22/85/21/154228521.db2.gz JTJXTCPNEPBLQT-MSOLQXFVSA-N 2 1 346.475 -0.015 10 0 EBAEMP C[N@H+](Cc1cc(=O)[nH]c(N)n1)[C@H]1CCN(C(=O)[C@H]2CCC[NH+]2C)C1 ZINC000333009304 420635006 /nfs/dbraw/zinc/63/50/06/420635006.db2.gz FLGUOJFJLBVTIY-QWHCGFSZSA-N 2 1 334.424 -0.109 10 0 EBAEMP C[N@@H+](Cc1cc(=O)[nH]c(N)n1)[C@H]1CCN(C(=O)[C@H]2CCC[NH+]2C)C1 ZINC000333009304 420635010 /nfs/dbraw/zinc/63/50/10/420635010.db2.gz FLGUOJFJLBVTIY-QWHCGFSZSA-N 2 1 334.424 -0.109 10 0 EBAEMP C[NH+](Cc1cc(=O)[nH]c(N)n1)[C@H]1CCN(C(=O)[C@H]2CCC[N@@H+]2C)C1 ZINC000333009304 420635014 /nfs/dbraw/zinc/63/50/14/420635014.db2.gz FLGUOJFJLBVTIY-QWHCGFSZSA-N 2 1 334.424 -0.109 10 0 EBAEMP C[NH+](Cc1cc(=O)[nH]c(N)n1)[C@H]1CCN(C(=O)[C@H]2CCC[N@H+]2C)C1 ZINC000333009304 420635017 /nfs/dbraw/zinc/63/50/17/420635017.db2.gz FLGUOJFJLBVTIY-QWHCGFSZSA-N 2 1 334.424 -0.109 10 0 EBAEMP CN1CCN(c2cc(C(=O)NC[C@H]3CN(C)CCO3)ccn2)CC1 ZINC000112280431 378712359 /nfs/dbraw/zinc/71/23/59/378712359.db2.gz DKRRPCOZYYSGBB-HNNXBMFYSA-N 2 1 333.436 -0.106 10 0 EBAEMP C[C@@H]1C[N@H+](C(C)(C)CNC(=O)N(C)[C@H]2C[NH2+]C[C@@H]2O)C[C@H](C)O1 ZINC000333361287 381911956 /nfs/dbraw/zinc/91/19/56/381911956.db2.gz LCLIHCIOUOHJOV-CRWXNKLISA-N 2 1 328.457 -0.152 10 0 EBAEMP C[C@@H]1C[N@@H+](C(C)(C)CNC(=O)N(C)[C@H]2C[NH2+]C[C@@H]2O)C[C@H](C)O1 ZINC000333361287 381911967 /nfs/dbraw/zinc/91/19/67/381911967.db2.gz LCLIHCIOUOHJOV-CRWXNKLISA-N 2 1 328.457 -0.152 10 0 EBAEMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)C[C@@H](O)CN2CCCC2=O)CC1 ZINC000246691080 154182799 /nfs/dbraw/zinc/18/27/99/154182799.db2.gz AGKDYTJAXWPMGY-GOEBONIOSA-N 2 1 327.469 -0.006 10 0 EBAEMP O=C(C[C@@H]1C[N@H+](Cc2ccccc2)CCO1)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000262400551 154229803 /nfs/dbraw/zinc/22/98/03/154229803.db2.gz YOQPQMDAWDHHRR-ZACQAIPSSA-N 2 1 333.432 -0.026 10 0 EBAEMP O=C(C[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000262400551 154229805 /nfs/dbraw/zinc/22/98/05/154229805.db2.gz YOQPQMDAWDHHRR-ZACQAIPSSA-N 2 1 333.432 -0.026 10 0 EBAEMP O=C(C[C@@H]1C[N@H+](Cc2ccccc2)CCO1)NC[C@H]1C[NH2+]C[C@H]1O ZINC000262400549 154230671 /nfs/dbraw/zinc/23/06/71/154230671.db2.gz YOQPQMDAWDHHRR-BRWVUGGUSA-N 2 1 333.432 -0.026 10 0 EBAEMP O=C(C[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)NC[C@H]1C[NH2+]C[C@H]1O ZINC000262400549 154230672 /nfs/dbraw/zinc/23/06/72/154230672.db2.gz YOQPQMDAWDHHRR-BRWVUGGUSA-N 2 1 333.432 -0.026 10 0 EBAEMP C[NH+]1CCN(C(=O)Cc2cccc(NC(=O)[C@@H]3C[C@H](O)C[NH2+]3)c2)CC1 ZINC000262566908 154238391 /nfs/dbraw/zinc/23/83/91/154238391.db2.gz YCZKCWLCZMBRQA-HOTGVXAUSA-N 2 1 346.431 -0.336 10 0 EBAEMP C[C@@H](O)C[N@@H+]1CCN(C(=O)[C@H]2C[NH2+]C[C@@H]2c2cnn(C)c2)C[C@H]1C ZINC000262099950 287093532 /nfs/dbraw/zinc/09/35/32/287093532.db2.gz DPFKTVALUKXEHG-XOUADPBQSA-N 2 1 335.452 -0.363 10 0 EBAEMP C[C@@H](O)C[N@H+]1CCN(C(=O)[C@H]2C[NH2+]C[C@@H]2c2cnn(C)c2)C[C@H]1C ZINC000262099950 287093533 /nfs/dbraw/zinc/09/35/33/287093533.db2.gz DPFKTVALUKXEHG-XOUADPBQSA-N 2 1 335.452 -0.363 10 0 EBAEMP C[NH+]1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]Cc3ccccc3)[C@@H]2O)CC1 ZINC000022922130 290056666 /nfs/dbraw/zinc/05/66/66/290056666.db2.gz JFDGWXIOUINGMK-HSFUPAIVSA-N 2 1 333.432 -0.123 10 0 EBAEMP Cn1nc(CO)c2c1CCN(C(=O)[C@@H]1CC3(C[N@H+]1C)CC[NH2+]CC3)C2 ZINC000072418241 545685541 /nfs/dbraw/zinc/68/55/41/545685541.db2.gz AJVZVFAKABDMEH-INIZCTEOSA-N 2 1 347.463 -0.129 10 0 EBAEMP CNC(=O)C1([N@H+]2CCC[C@H]2C(=O)NCC[NH+](C)C)CCOCC1 ZINC000096113119 379531444 /nfs/dbraw/zinc/53/14/44/379531444.db2.gz YALFPNFXPALKIL-ZDUSSCGKSA-N 2 1 326.441 -0.576 10 0 biogenic EBAEMP C[N@H+]1CCC[C@@H]1C(=O)N1CCN(C(=O)c2[nH]nc3c2C[NH2+]CC3)CC1 ZINC000188955182 381113029 /nfs/dbraw/zinc/11/30/29/381113029.db2.gz LMJQSWVXIRIHCO-CQSZACIVSA-N 2 1 346.435 -0.566 10 0 EBAEMP CC(C)[N@H+]1CCO[C@H](CN2CCN(C(=O)N[C@@H]3CC[NH2+]C3)CC2)C1 ZINC000333752612 418999368 /nfs/dbraw/zinc/99/93/68/418999368.db2.gz ZGMCTKQXEQKNBL-HZPDHXFCSA-N 2 1 339.484 -0.215 10 0 EBAEMP Cn1cc([C@@H]2C[NH2+]CCN2C(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2)cn1 ZINC000181381109 289159103 /nfs/dbraw/zinc/15/91/03/289159103.db2.gz BWYHVYREZQWXDJ-HIFRSBDPSA-N 2 1 348.451 -0.697 10 0 EBAEMP C[NH+](C)CCn1ccc(NC(=O)C(=O)N2CC[N@H+]3CCC[C@H]3C2)n1 ZINC000178881334 154121144 /nfs/dbraw/zinc/12/11/44/154121144.db2.gz WXADKFXGHCCSCP-ZDUSSCGKSA-N 2 1 334.424 -0.310 10 0 EBAEMP C[NH+]1CCN(C(=O)Cc2ccc(NC(=O)[C@@H]3C[C@H](O)C[NH2+]3)cc2)CC1 ZINC000237194254 154171718 /nfs/dbraw/zinc/17/17/18/154171718.db2.gz CKNKWQNCUTZIDM-HOTGVXAUSA-N 2 1 346.431 -0.336 10 0 EBAEMP O=C(NCCC[NH+]1CCOCC1)NC[C@H](O)C[NH+]1CCCCC1 ZINC000192804330 420716824 /nfs/dbraw/zinc/71/68/24/420716824.db2.gz VCSNVVPIGSPPOK-HNNXBMFYSA-N 2 1 328.457 -0.145 10 0 EBAEMP CC(C)[N@H+]1CCO[C@H](CN2CCN(C(=O)[C@]3(F)CC[NH2+]C3)CC2)C1 ZINC000178885771 649980068 /nfs/dbraw/zinc/98/00/68/649980068.db2.gz BGNHTTXPIPKTEI-WBVHZDCISA-N 2 1 342.459 -0.059 10 0 EBAEMP CN1CCN(c2cc(C(=O)NC[C@@H]3CN(C)CCO3)ccn2)CC1 ZINC000112280429 378713784 /nfs/dbraw/zinc/71/37/84/378713784.db2.gz DKRRPCOZYYSGBB-OAHLLOKOSA-N 2 1 333.436 -0.106 10 0 EBAEMP C[N@@H+]1CCCN(S(=O)(=O)c2cccc(NC(=O)C[NH3+])c2)CC1 ZINC000237111722 154169321 /nfs/dbraw/zinc/16/93/21/154169321.db2.gz PREFXYYOQITUSE-UHFFFAOYSA-N 2 1 326.422 -0.090 10 0 EBAEMP C[N@H+]1CCCN(S(=O)(=O)c2cccc(NC(=O)C[NH3+])c2)CC1 ZINC000237111722 154169322 /nfs/dbraw/zinc/16/93/22/154169322.db2.gz PREFXYYOQITUSE-UHFFFAOYSA-N 2 1 326.422 -0.090 10 0 EBAEMP CO[C@H]1C[C@@H](C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)[N@@H+](C)C1 ZINC000408046494 376296272 /nfs/dbraw/zinc/29/62/72/376296272.db2.gz WTZHYADKCFYMHM-GJZGRUSLSA-N 2 1 341.452 -0.609 10 0 EBAEMP CN(C)C(=O)C[NH+]1CCC(NC(=O)N2CC[C@H]([NH+](C)C)C2)CC1 ZINC000109406913 377412178 /nfs/dbraw/zinc/41/21/78/377412178.db2.gz XYBJFOKDTQACEM-AWEZNQCLSA-N 2 1 325.457 -0.116 10 0 EBAEMP CCOCC[NH+]1CCN(C(=O)[C@H]2C[NH2+]C[C@@H]2c2cnn(C)c2)CC1 ZINC000262146446 154215419 /nfs/dbraw/zinc/21/54/19/154215419.db2.gz HNGCEEHWLHFNEZ-CVEARBPZSA-N 2 1 335.452 -0.096 10 0 EBAEMP NC(=O)C[C@@H]([NH3+])C(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCCO1 ZINC000390851546 419015353 /nfs/dbraw/zinc/01/53/53/419015353.db2.gz DQSQPHLHENGYDG-HUUCEWRRSA-N 2 1 334.420 -0.404 10 0 EBAEMP NC(=O)C[C@@H]([NH3+])C(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCCO1 ZINC000390851546 419015356 /nfs/dbraw/zinc/01/53/56/419015356.db2.gz DQSQPHLHENGYDG-HUUCEWRRSA-N 2 1 334.420 -0.404 10 0 EBAEMP Cn1cc([C@H]2C[NH2+]C[C@@H]2C(=O)NCCC(=O)N2CC[NH+](C)CC2)cn1 ZINC000262069881 154210767 /nfs/dbraw/zinc/21/07/67/154210767.db2.gz BMKDLIDCESARLD-CABCVRRESA-N 2 1 348.451 -0.997 10 0 EBAEMP O=C(C[C@@H]1C[N@H+](Cc2ccccc2)CCO1)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000262400550 154229719 /nfs/dbraw/zinc/22/97/19/154229719.db2.gz YOQPQMDAWDHHRR-GVDBMIGSSA-N 2 1 333.432 -0.026 10 0 EBAEMP O=C(C[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000262400550 154229723 /nfs/dbraw/zinc/22/97/23/154229723.db2.gz YOQPQMDAWDHHRR-GVDBMIGSSA-N 2 1 333.432 -0.026 10 0 EBAEMP O=C(CN1CC[NH+](Cc2ccccc2)CC1)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000262415921 154230319 /nfs/dbraw/zinc/23/03/19/154230319.db2.gz ZPPKBAHIWIOJOX-SJORKVTESA-N 2 1 332.448 -0.499 10 0 EBAEMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)C[C@@H](O)CN2CCOCC2)CC1 ZINC000247395601 154186630 /nfs/dbraw/zinc/18/66/30/154186630.db2.gz XRZLMAHKLWSZQV-DOTOQJQBSA-N 2 1 329.485 -0.296 10 0 EBAEMP C[NH+]1CCN([C@H](C(=O)NC[C@@H]2C[NH2+]C[C@H]2O)c2ccccc2)CC1 ZINC000262062112 154210839 /nfs/dbraw/zinc/21/08/39/154210839.db2.gz AXPKYMVTYWCRCY-BBWFWOEESA-N 2 1 332.448 -0.328 10 0 EBAEMP CC(C)[C@H]([NH3+])C(=O)NCC(=O)N1CCC([N@H+]2CCO[C@@H](C)C2)CC1 ZINC000263257461 154256006 /nfs/dbraw/zinc/25/60/06/154256006.db2.gz RDYMCKYFKLYYFI-BBRMVZONSA-N 2 1 340.468 -0.202 10 0 EBAEMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)CCCN2C(=O)CNC2=O)CC1 ZINC000105862657 278395104 /nfs/dbraw/zinc/39/51/04/278395104.db2.gz QBBJZLAIULSQNI-CYBMUJFWSA-N 2 1 326.441 -0.047 10 0 EBAEMP C[C@@H]1C[NH+](C(C)(C)CNC(=O)N(C)[C@H]2C[NH2+]C[C@@H]2O)C[C@@H](C)O1 ZINC000333361288 381911341 /nfs/dbraw/zinc/91/13/41/381911341.db2.gz LCLIHCIOUOHJOV-MQYQWHSLSA-N 2 1 328.457 -0.152 10 0 EBAEMP Cn1c2ncn(CC[N@@H+]3CC[C@@H]([NH3+])C(C)(C)C3)c2c(=O)n(C)c1=O ZINC000261626895 154193738 /nfs/dbraw/zinc/19/37/38/154193738.db2.gz DYPNLVOSHBLLEC-LLVKDONJSA-N 2 1 334.424 -0.507 10 0 EBAEMP Cn1c2ncn(CC[N@H+]3CC[C@@H]([NH3+])C(C)(C)C3)c2c(=O)n(C)c1=O ZINC000261626895 154193741 /nfs/dbraw/zinc/19/37/41/154193741.db2.gz DYPNLVOSHBLLEC-LLVKDONJSA-N 2 1 334.424 -0.507 10 0 EBAEMP O=C(CN1CC[NH+](Cc2ccccc2)CC1)NC[C@H]1C[NH2+]C[C@H]1O ZINC000262415916 154230478 /nfs/dbraw/zinc/23/04/78/154230478.db2.gz ZPPKBAHIWIOJOX-IAGOWNOFSA-N 2 1 332.448 -0.499 10 0 EBAEMP CCNC(=O)COc1ccc(C[NH2+]C[C@@H]2C[NH2+]C[C@H]2O)cc1OC ZINC000263194670 154254329 /nfs/dbraw/zinc/25/43/29/154254329.db2.gz IHDCNPSCKLSJAH-ZIAGYGMSSA-N 2 1 337.420 -0.120 10 0 EBAEMP C[C@H](O)C[N@@H+]1CCN(C(=O)[C@H]2C[NH2+]C[C@@H]2c2cnn(C)c2)C[C@H]1C ZINC000262099944 419861667 /nfs/dbraw/zinc/86/16/67/419861667.db2.gz DPFKTVALUKXEHG-CLWVCHIJSA-N 2 1 335.452 -0.363 10 0 EBAEMP C[C@H](O)C[N@H+]1CCN(C(=O)[C@H]2C[NH2+]C[C@@H]2c2cnn(C)c2)C[C@H]1C ZINC000262099944 419861678 /nfs/dbraw/zinc/86/16/78/419861678.db2.gz DPFKTVALUKXEHG-CLWVCHIJSA-N 2 1 335.452 -0.363 10 0 EBAEMP Cc1nc2c(c(N3CCC[N@H+](C)CC3)n1)CC[NH+](C[C@H](O)CO)CC2 ZINC000072435382 545685481 /nfs/dbraw/zinc/68/54/81/545685481.db2.gz WFPDGBRGFFRANR-HNNXBMFYSA-N 2 1 349.479 -0.319 10 0 EBAEMP Cc1nc2c(c(N3CCC[NH+](C)CC3)n1)CC[N@H+](C[C@H](O)CO)CC2 ZINC000072435382 545685483 /nfs/dbraw/zinc/68/54/83/545685483.db2.gz WFPDGBRGFFRANR-HNNXBMFYSA-N 2 1 349.479 -0.319 10 0 EBAEMP Cc1nc2c(c(N3CCC[NH+](C)CC3)n1)CC[N@@H+](C[C@H](O)CO)CC2 ZINC000072435382 545685488 /nfs/dbraw/zinc/68/54/88/545685488.db2.gz WFPDGBRGFFRANR-HNNXBMFYSA-N 2 1 349.479 -0.319 10 0 EBAEMP CNC(=O)[C@H]([NH2+]CC(=O)NC[C@@H]1C[N@@H+](CC(C)C)CCO1)C(C)C ZINC000246031314 545746724 /nfs/dbraw/zinc/74/67/24/545746724.db2.gz LYUYXLAWQXXFHY-GDBMZVCRSA-N 2 1 342.484 -0.180 10 0 EBAEMP C[N@@H+](C1CCN(C(=O)C2([NH3+])CCCC2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000643586291 375912518 /nfs/dbraw/zinc/91/25/18/375912518.db2.gz VKQNPMNFAVHIQM-KFWWJZLASA-N 2 1 341.452 -0.699 10 0 EBAEMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2cc(=O)n(C)c(=O)n2C)CC1 ZINC000171588617 154094267 /nfs/dbraw/zinc/09/42/67/154094267.db2.gz TTXNHMSTHFLNDN-ZDUSSCGKSA-N 2 1 338.452 -0.391 10 0 EBAEMP CNC(=O)[C@H]([NH2+]CC(=O)NC[C@H]1C[N@@H+](CC(C)C)CCO1)C(C)C ZINC000246031319 545746576 /nfs/dbraw/zinc/74/65/76/545746576.db2.gz LYUYXLAWQXXFHY-GOEBONIOSA-N 2 1 342.484 -0.180 10 0 EBAEMP O=C(CNC(=O)[C@H]1C[N@H+]2CCC[C@H]2CO1)NCC[NH+]1CCCCC1 ZINC000909315309 719425567 /nfs/dbraw/zinc/42/55/67/719425567.db2.gz IILRDDADHXODLN-LSDHHAIUSA-N 2 1 338.452 -0.432 10 0 EBAEMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)C[C@H](O)CN2CCCC2=O)CC1 ZINC000111690437 378484750 /nfs/dbraw/zinc/48/47/50/378484750.db2.gz AGKDYTJAXWPMGY-HOCLYGCPSA-N 2 1 327.469 -0.006 10 0 EBAEMP CN(CCN(C)C1CC[NH+](C)CC1)C(=O)NC[C@H]1CN(C)CCO1 ZINC000105279307 381248167 /nfs/dbraw/zinc/24/81/67/381248167.db2.gz NNYVWRHZWBDCTF-INIZCTEOSA-N 3 1 341.500 -0.016 10 0 EBAEMP CC(C)[C@@H](CNC(=O)NC[C@@H]1CN(C)CCO1)[NH+]1CCOCC1 ZINC000104780768 381249533 /nfs/dbraw/zinc/24/95/33/381249533.db2.gz PQUBQXJHNBUAHW-HUUCEWRRSA-N 2 1 328.457 -0.027 10 0 EBAEMP CN(C)C(=O)CC[NH+]1CCN(C(=O)N[C@H]2CCCC[NH2+]C2)CC1 ZINC000333859212 381963259 /nfs/dbraw/zinc/96/32/59/381963259.db2.gz RPWHGQCZIXQJED-AWEZNQCLSA-N 2 1 325.457 -0.066 10 0 EBAEMP COc1cc(C[NH2+]C[C@@H]2C[NH2+]C[C@H]2O)cc(Cl)c1OCC(N)=O ZINC000262145321 154215148 /nfs/dbraw/zinc/21/51/48/154215148.db2.gz QFTORPUUSYULSX-ZYHUDNBSSA-N 2 1 343.811 -0.117 10 0 EBAEMP CCNC(=O)COc1ccc(C[NH2+]C[C@H]2C[NH2+]C[C@@H]2O)cc1OC ZINC000263194665 154254402 /nfs/dbraw/zinc/25/44/02/154254402.db2.gz IHDCNPSCKLSJAH-KBPBESRZSA-N 2 1 337.420 -0.120 10 0 EBAEMP CCNC(=O)COc1ccc(C[NH2+]C[C@@H]2C[NH2+]C[C@@H]2O)cc1OC ZINC000263194666 154254639 /nfs/dbraw/zinc/25/46/39/154254639.db2.gz IHDCNPSCKLSJAH-KGLIPLIRSA-N 2 1 337.420 -0.120 10 0 EBAEMP C[N@H+](Cc1cc(=O)[nH]c(N)n1)[C@H]1CCN(C(=O)[C@@H]2CCC[NH+]2C)C1 ZINC000333009307 420635836 /nfs/dbraw/zinc/63/58/36/420635836.db2.gz FLGUOJFJLBVTIY-STQMWFEESA-N 2 1 334.424 -0.109 10 0 EBAEMP C[N@@H+](Cc1cc(=O)[nH]c(N)n1)[C@H]1CCN(C(=O)[C@@H]2CCC[NH+]2C)C1 ZINC000333009307 420635843 /nfs/dbraw/zinc/63/58/43/420635843.db2.gz FLGUOJFJLBVTIY-STQMWFEESA-N 2 1 334.424 -0.109 10 0 EBAEMP C[NH+](Cc1cc(=O)[nH]c(N)n1)[C@H]1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)C1 ZINC000333009307 420635847 /nfs/dbraw/zinc/63/58/47/420635847.db2.gz FLGUOJFJLBVTIY-STQMWFEESA-N 2 1 334.424 -0.109 10 0 EBAEMP C[NH+](Cc1cc(=O)[nH]c(N)n1)[C@H]1CCN(C(=O)[C@@H]2CCC[N@H+]2C)C1 ZINC000333009307 420635850 /nfs/dbraw/zinc/63/58/50/420635850.db2.gz FLGUOJFJLBVTIY-STQMWFEESA-N 2 1 334.424 -0.109 10 0 EBAEMP CNC(=O)[C@H](NCC(=O)NCC(C)(C)N1CCOCC1)C(C)C ZINC000183650867 546413719 /nfs/dbraw/zinc/41/37/19/546413719.db2.gz VIALMZXVUFAKCY-CQSZACIVSA-N 2 1 328.457 -0.426 10 0 EBAEMP O=C(CNC(=O)[C@@H]1C[N@H+]2CCC[C@@H]2CO1)NCC[NH+]1CCCCC1 ZINC000909315306 719425553 /nfs/dbraw/zinc/42/55/53/719425553.db2.gz IILRDDADHXODLN-CABCVRRESA-N 2 1 338.452 -0.432 10 0 EBAEMP CN(C)C(=O)C[NH+]1CCC(NC(=O)N2CC[C@@H]([NH+](C)C)C2)CC1 ZINC000109406910 377412637 /nfs/dbraw/zinc/41/26/37/377412637.db2.gz XYBJFOKDTQACEM-CQSZACIVSA-N 2 1 325.457 -0.116 10 0 EBAEMP CN(CC[N@@H+](C)C[C@H](O)CN1CCCC1=O)C1CC[NH+](C)CC1 ZINC000119316188 380609823 /nfs/dbraw/zinc/60/98/23/380609823.db2.gz FIKIOPVOWXPQLB-INIZCTEOSA-N 2 1 326.485 -0.073 10 0 EBAEMP Cn1cc([C@@H]2C[NH2+]CCN2C(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)cn1 ZINC000181381147 154129572 /nfs/dbraw/zinc/12/95/72/154129572.db2.gz BWYHVYREZQWXDJ-ZFWWWQNUSA-N 2 1 348.451 -0.697 10 0 EBAEMP COc1cc(C[NH2+]C[C@H]2C[NH2+]C[C@H]2O)cc(Cl)c1OCC(N)=O ZINC000262145318 154215327 /nfs/dbraw/zinc/21/53/27/154215327.db2.gz QFTORPUUSYULSX-CMPLNLGQSA-N 2 1 343.811 -0.117 10 0 EBAEMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2cn(C)c(=O)n(C)c2=O)CC1 ZINC000179517441 380899467 /nfs/dbraw/zinc/89/94/67/380899467.db2.gz LMKFXVLHDKAQAN-CYBMUJFWSA-N 2 1 338.452 -0.391 10 0 EBAEMP CC(C)[N@H+]1CCO[C@@H](CN2CCN(C(=O)N[C@H]3CC[NH2+]C3)CC2)C1 ZINC000333752611 381955236 /nfs/dbraw/zinc/95/52/36/381955236.db2.gz ZGMCTKQXEQKNBL-HOTGVXAUSA-N 2 1 339.484 -0.215 10 0 EBAEMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2cc(=O)n(C)c(=O)n2C)CC1 ZINC000171588623 154095385 /nfs/dbraw/zinc/09/53/85/154095385.db2.gz TTXNHMSTHFLNDN-CYBMUJFWSA-N 2 1 338.452 -0.391 10 0 EBAEMP Cn1cnc2c1c(=O)n(CCC[N@H+]1C[C@H]3C[NH+](C)C[C@H]3C1)c(=O)n2C ZINC000193644856 154161459 /nfs/dbraw/zinc/16/14/59/154161459.db2.gz VTOQXYQJTFEVQK-BETUJISGSA-N 2 1 346.435 -0.683 10 0 EBAEMP Cn1cnc2c1c(=O)n(CCC[N@@H+]1C[C@H]3C[NH+](C)C[C@H]3C1)c(=O)n2C ZINC000193644856 154161464 /nfs/dbraw/zinc/16/14/64/154161464.db2.gz VTOQXYQJTFEVQK-BETUJISGSA-N 2 1 346.435 -0.683 10 0 EBAEMP Cn1cnc2c1c(=O)n(CCC[NH+]1C[C@H]3C[N@@H+](C)C[C@H]3C1)c(=O)n2C ZINC000193644856 154161471 /nfs/dbraw/zinc/16/14/71/154161471.db2.gz VTOQXYQJTFEVQK-BETUJISGSA-N 2 1 346.435 -0.683 10 0 EBAEMP Cn1cnc2c1c(=O)n(CCC[NH+]1C[C@H]3C[N@H+](C)C[C@H]3C1)c(=O)n2C ZINC000193644856 154161475 /nfs/dbraw/zinc/16/14/75/154161475.db2.gz VTOQXYQJTFEVQK-BETUJISGSA-N 2 1 346.435 -0.683 10 0 EBAEMP COCC[N@H+]1CCC[C@@H]1CNC(=O)[C@H]1C[NH2+]C[C@@H]1c1cnn(C)c1 ZINC000262207438 154218304 /nfs/dbraw/zinc/21/83/04/154218304.db2.gz IOTXBVJUHUGSJO-OAGGEKHMSA-N 2 1 335.452 -0.050 10 0 EBAEMP COCC[N@@H+]1CCN(C(=O)[C@H]2C[NH2+]C[C@@H]2c2cnn(C)c2)C[C@@H]1C ZINC000262273347 154221010 /nfs/dbraw/zinc/22/10/10/154221010.db2.gz NGILZNUZCNAQPO-IMJJTQAJSA-N 2 1 335.452 -0.098 10 0 EBAEMP COCC[N@H+]1CCN(C(=O)[C@H]2C[NH2+]C[C@@H]2c2cnn(C)c2)C[C@@H]1C ZINC000262273347 154221014 /nfs/dbraw/zinc/22/10/14/154221014.db2.gz NGILZNUZCNAQPO-IMJJTQAJSA-N 2 1 335.452 -0.098 10 0 EBAEMP O=C(CN1CC[NH+](Cc2ccccc2)CC1)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000262415918 154230142 /nfs/dbraw/zinc/23/01/42/154230142.db2.gz ZPPKBAHIWIOJOX-IRXDYDNUSA-N 2 1 332.448 -0.499 10 0 EBAEMP O=C(CN1CC[NH+](Cc2ccccc2)CC1)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000262415912 154230417 /nfs/dbraw/zinc/23/04/17/154230417.db2.gz ZPPKBAHIWIOJOX-DLBZAZTESA-N 2 1 332.448 -0.499 10 0 EBAEMP 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10 0 EBAEMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)C[C@H](O)CN2CCCC2=O)CC1 ZINC000111690439 278395453 /nfs/dbraw/zinc/39/54/53/278395453.db2.gz AGKDYTJAXWPMGY-ZBFHGGJFSA-N 2 1 327.469 -0.006 10 0 EBAEMP CC(C)C[N@H+]1CCO[C@@H](CNC(=O)CN2C[C@@H]3C[NH+](C)C[C@@H]3C2)C1 ZINC000193626237 154160605 /nfs/dbraw/zinc/16/06/05/154160605.db2.gz CHCOQQIYTOKWGG-BBWFWOEESA-N 2 1 338.496 -0.047 10 0 EBAEMP CC(C)C[NH+]1CCO[C@@H](CNC(=O)CN2C[C@@H]3C[N@@H+](C)C[C@@H]3C2)C1 ZINC000193626237 154160609 /nfs/dbraw/zinc/16/06/09/154160609.db2.gz CHCOQQIYTOKWGG-BBWFWOEESA-N 2 1 338.496 -0.047 10 0 EBAEMP CC(C)C[NH+]1CCO[C@@H](CNC(=O)CN2C[C@@H]3C[N@H+](C)C[C@@H]3C2)C1 ZINC000193626237 154160611 /nfs/dbraw/zinc/16/06/11/154160611.db2.gz CHCOQQIYTOKWGG-BBWFWOEESA-N 2 1 338.496 -0.047 10 0 EBAEMP O=C(CNC(=O)[C@H]1C[N@H+]2CCC[C@@H]2CO1)NCC[NH+]1CCCCC1 ZINC000909315308 719425478 /nfs/dbraw/zinc/42/54/78/719425478.db2.gz IILRDDADHXODLN-HUUCEWRRSA-N 2 1 338.452 -0.432 10 0 EBAEMP 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