smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CC[N@@H+](C2CCCCC2)C1 ZINC000013918408 563004729 /nfs/dbraw/zinc/00/47/29/563004729.db2.gz AWUXTDJRFYRVQW-GJZUVCINSA-N 1 1 458.647 3.239 1 30 JGEFMO N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CC[N@H+](C2CCCCC2)C1 ZINC000013918408 563004731 /nfs/dbraw/zinc/00/47/31/563004731.db2.gz AWUXTDJRFYRVQW-GJZUVCINSA-N 1 1 458.647 3.239 1 30 JGEFMO C[NH+]1CCN(CC(=O)N2c3ccccc3C(=O)N(CCCCCCC#N)c3cccnc32)CC1 ZINC000022940140 563019590 /nfs/dbraw/zinc/01/95/90/563019590.db2.gz QNBPAVPSCMXZFV-UHFFFAOYSA-N 1 1 460.582 3.428 1 30 JGEFMO Cc1[nH+]c(N)ccc1CNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2ccccn2)c1F ZINC000029043457 563091999 /nfs/dbraw/zinc/09/19/99/563091999.db2.gz ALYXMRRZVWCFAK-UHFFFAOYSA-N 1 1 454.456 3.441 1 30 JGEFMO COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)C#Cc5ccccc5)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000045300760 563185690 /nfs/dbraw/zinc/18/56/90/563185690.db2.gz WPTDDCGSFHIWLR-QVDUQQMDSA-N 1 1 482.580 3.004 1 30 JGEFMO COc1cccc(CON=C2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 ZINC000049067040 563200753 /nfs/dbraw/zinc/20/07/53/563200753.db2.gz PBAQILLEWKKRSE-XMMPIXPASA-N 1 1 471.508 3.121 1 30 JGEFMO Cc1cccc(CON=C2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 ZINC000049067497 563200847 /nfs/dbraw/zinc/20/08/47/563200847.db2.gz WVWAVILEGGTKAP-DEOSSOPVSA-N 1 1 455.509 3.421 1 30 JGEFMO CC(=O)OC[C@@H]1O[C@H](C/C=N\O[C@@H](C)CN2CCCc3[nH+]c(C)c(C)cc32)C=C[C@@H]1OC(C)=O ZINC000008035655 562938787 /nfs/dbraw/zinc/93/87/87/562938787.db2.gz SUMUWTTWAFQUAT-QXOFHYGHSA-N 1 1 473.570 3.050 1 30 JGEFMO CCC[C@H](C(=O)NO)[C@@]1([NH3+])CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O ZINC000013490353 562969243 /nfs/dbraw/zinc/96/92/43/562969243.db2.gz JTEKRZIXTMGGJR-GJZUVCINSA-N 1 1 462.550 3.478 1 30 JGEFMO CC(C)([C@H]([NH3+])C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1csc2ccc(Cl)cc12 ZINC000028566268 563069695 /nfs/dbraw/zinc/06/96/95/563069695.db2.gz GUBNROKMFNBDBZ-GRDNDAEWSA-N 1 1 457.980 3.038 1 30 JGEFMO CC(C)CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CC[NH+](C[C@H]4CCCO4)CC3)O2)nn1 ZINC000040934396 563157462 /nfs/dbraw/zinc/15/74/62/563157462.db2.gz CUXQBMFIORELQC-BWIKSPBFSA-N 1 1 485.673 3.134 1 30 JGEFMO CC[N+](C)(CC)CCNC(C)=C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)[C@]2(C)C1=O ZINC000082052569 717135359 /nfs/dbraw/zinc/13/53/59/717135359.db2.gz IUBNOJWEVRHLGJ-RUZDIDTESA-O 1 1 457.547 3.485 1 30 JGEFMO CN(C)Cc1ccc(CSCCN=C(NC#N)NCCSCc2ccc(C[NH+](C)C)o2)o1 ZINC000013452527 562964841 /nfs/dbraw/zinc/96/48/41/562964841.db2.gz LPWXASFIPNYFQP-UHFFFAOYSA-N 1 1 478.688 3.179 1 30 JGEFMO CN(C)Cc1ccc(CSCCNC(=NCCSCc2ccc(C[NH+](C)C)o2)NC#N)o1 ZINC000013452527 562964842 /nfs/dbraw/zinc/96/48/42/562964842.db2.gz LPWXASFIPNYFQP-UHFFFAOYSA-N 1 1 478.688 3.179 1 30 JGEFMO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(Cc4noc(-c5cccc(C#N)c5)n4)CC3)ccc2s1 ZINC000028390770 563063593 /nfs/dbraw/zinc/06/35/93/563063593.db2.gz MHCJLGAMVALBOM-HXUWFJFHSA-N 1 1 490.589 3.084 1 30 JGEFMO COc1ccccc1C=C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H](O5)C1=O ZINC000040492026 563144639 /nfs/dbraw/zinc/14/46/39/563144639.db2.gz NCHVMDDVVOFMIE-FCBWLTFESA-N 1 1 459.542 3.228 1 30 JGEFMO COc1cccc(-n2ncc3c2ncnc3N=NCc2ccc(C[N@H+](C)CCN(C)C)cc2)c1 ZINC000045168916 563173898 /nfs/dbraw/zinc/17/38/98/563173898.db2.gz KKMISKJNIGRBBR-RWPZCVJISA-N 1 1 458.570 3.264 1 30 JGEFMO COc1cccc(-n2ncc3c2ncnc3N=NCc2ccc(C[N@@H+](C)CCN(C)C)cc2)c1 ZINC000045168916 563173899 /nfs/dbraw/zinc/17/38/99/563173899.db2.gz KKMISKJNIGRBBR-RWPZCVJISA-N 1 1 458.570 3.264 1 30 JGEFMO O[C@@](Cn1cncn1)(C[NH+]1CCC(=NOCc2cccc(F)c2)CC1)c1ccc(F)cc1F ZINC000049048495 563199596 /nfs/dbraw/zinc/19/95/96/563199596.db2.gz YZWRBNVONOGYIN-HSZRJFAPSA-N 1 1 459.472 3.252 1 30 JGEFMO O=C(NO)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000049942465 563204741 /nfs/dbraw/zinc/20/47/41/563204741.db2.gz PEONHTXHDRTZBX-VWLOTQADSA-N 1 1 459.546 3.487 1 30 JGEFMO CC[N+](C)(CC)CCNC(C)=C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O ZINC000082052568 717135469 /nfs/dbraw/zinc/13/54/69/717135469.db2.gz IUBNOJWEVRHLGJ-VWLOTQADSA-O 1 1 457.547 3.485 1 30 JGEFMO CN(C(=O)N1CC[C@H](N(C)C(=O)c2ccc(-c3ccc(C#N)cc3)s2)C1)[C@@H]1CC[N@@H+](C)C1 ZINC000028461059 563064471 /nfs/dbraw/zinc/06/44/71/563064471.db2.gz CILHEDDGPZVBOR-UXHICEINSA-N 1 1 451.596 3.189 1 30 JGEFMO CC(=O)N1CC[NH+](CCCCOc2ccc3c(c2)-c2n[nH]c(-c4ccc(C#N)nc4)c2C3)CC1 ZINC000028951625 563087280 /nfs/dbraw/zinc/08/72/80/563087280.db2.gz UZJVEEAWICHLNX-UHFFFAOYSA-N 1 1 456.550 3.238 1 30 JGEFMO CN(C(=O)N1CC[NH+](C)CC1)c1ccc(NC(=O)c2ccc(C#N)o2)c(N2CCCCC2)c1 ZINC000029039439 563091228 /nfs/dbraw/zinc/09/12/28/563091228.db2.gz NRVCJJDVPMSERN-UHFFFAOYSA-N 1 1 450.543 3.197 1 30 JGEFMO CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C(O)NC(=[NH2+])NC[C@@H](O)CO)cc1 ZINC000029129186 563096721 /nfs/dbraw/zinc/09/67/21/563096721.db2.gz SDMVYEVXSWLCQD-GOSISDBHSA-N 1 1 484.984 3.048 1 30 JGEFMO CC(C)CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CC[NH+](C[C@@H]4CCCO4)CC3)O2)nn1 ZINC000040934394 563157429 /nfs/dbraw/zinc/15/74/29/563157429.db2.gz CUXQBMFIORELQC-AAGWSKCTSA-N 1 1 485.673 3.134 1 30 JGEFMO C=CC[N@H+](Cc1ccc(C(=O)OCC)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043122756 563167741 /nfs/dbraw/zinc/16/77/41/563167741.db2.gz SXCNLVJCKODIFV-DEOSSOPVSA-N 1 1 456.493 3.309 1 30 JGEFMO O[C@@](Cn1cncn1)(C[NH+]1CCC(=NOCc2ccccc2F)CC1)c1ccc(F)cc1F ZINC000049048503 563199598 /nfs/dbraw/zinc/19/95/98/563199598.db2.gz NIAMFPKPPDIRKC-HSZRJFAPSA-N 1 1 459.472 3.252 1 30 JGEFMO Cc1ccc(CON=C2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000049050000 563199868 /nfs/dbraw/zinc/19/98/68/563199868.db2.gz WRCVMAZJZCBVCX-XMMPIXPASA-N 1 1 455.509 3.421 1 30 JGEFMO O=[N+]([O-])c1cccc(CON=C2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 ZINC000049066630 563200694 /nfs/dbraw/zinc/20/06/94/563200694.db2.gz DLYBWXVABNKMDV-HSZRJFAPSA-N 1 1 486.479 3.021 1 30 JGEFMO CC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCN2CCCc3[nH+]c(C)c(C)cc32)C=C[C@@H]1OC(C)=O ZINC000008035673 562938851 /nfs/dbraw/zinc/93/88/51/562938851.db2.gz ZSWYUYOKOAKQBR-URAXNLJOSA-N 1 1 487.597 3.442 1 30 JGEFMO CC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)CCN2CCCc3[nH+]c(C)c(C)cc32)C=C[C@@H]1OC(C)=O ZINC000008688076 562953682 /nfs/dbraw/zinc/95/36/82/562953682.db2.gz ZSWYUYOKOAKQBR-PKPSOTRXSA-N 1 1 487.597 3.442 3 30 JGEFMO N#C[C@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CC[N@H+](CC2CCCCC2)C1 ZINC000028817770 563079909 /nfs/dbraw/zinc/07/99/09/563079909.db2.gz MJTTZIIDZSNHRQ-SHQCIBLASA-N 1 1 472.674 3.486 1 30 JGEFMO N#C[C@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CC[N@@H+](CC2CCCCC2)C1 ZINC000028817770 563079911 /nfs/dbraw/zinc/07/99/11/563079911.db2.gz MJTTZIIDZSNHRQ-SHQCIBLASA-N 1 1 472.674 3.486 1 30 JGEFMO Cc1cc(Cc2ccc(C(=O)N[C@@H]3C[N@H+](CC(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000028821950 563080824 /nfs/dbraw/zinc/08/08/24/563080824.db2.gz VMWZNZVYBAZMKQ-UKILVPOCSA-N 1 1 460.578 3.326 1 30 JGEFMO COc1ccc(C=C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@H+]4CC3CC3)[C@@H](O6)C2=O)cc1 ZINC000040492343 563144608 /nfs/dbraw/zinc/14/46/08/563144608.db2.gz VZAMOSHZVIQLPK-FCBWLTFESA-N 1 1 459.542 3.228 1 30 JGEFMO O=C1C(=Cc2cccc([N+](=O)[O-])c2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000040492192 563144651 /nfs/dbraw/zinc/14/46/51/563144651.db2.gz UIGKXADMQUPCEY-IBTVHQIVSA-N 1 1 474.513 3.127 1 30 JGEFMO Cc1ccccc1CON=C1CC[NH+](C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000049067776 563200831 /nfs/dbraw/zinc/20/08/31/563200831.db2.gz OHLZYJOYJWDZPK-DEOSSOPVSA-N 1 1 455.509 3.421 1 30 JGEFMO O[C@@](Cn1cncn1)(C[NH+]1CCC(=NOCc2ccc(F)cc2)CC1)c1ccc(F)cc1F ZINC000049112942 563202605 /nfs/dbraw/zinc/20/26/05/563202605.db2.gz HLEBKNOAIBBXRJ-HSZRJFAPSA-N 1 1 459.472 3.252 1 30 JGEFMO Cc1cc(COc2ccc(C(=O)N[C@@H]3C[N@H+](CC(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000029130242 563097004 /nfs/dbraw/zinc/09/70/04/563097004.db2.gz QFAVBCHJZGCQGB-UKILVPOCSA-N 1 1 476.577 3.314 1 30 JGEFMO O=C1C(=Cc2ccc([N+](=O)[O-])cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000040712609 563147540 /nfs/dbraw/zinc/14/75/40/563147540.db2.gz MHPPKJPNPJCWCH-XSFLKHCWSA-N 1 1 474.513 3.127 1 30 JGEFMO CC(C)NC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CC[N@@H+](C)CCc3ccccc3)nn2)O1 ZINC000040894720 563153728 /nfs/dbraw/zinc/15/37/28/563153728.db2.gz DQLWXKIYXVPAMJ-ULDOEVFSSA-N 1 1 465.642 3.464 1 30 JGEFMO COc1ccc2ncc(C#N)c(CC[NH+]3CCC(NCc4ccc5c(c4)NC(=O)CO5)CC3)c2c1 ZINC000045188213 563174672 /nfs/dbraw/zinc/17/46/72/563174672.db2.gz OFXZGYSPNZTBNC-UHFFFAOYSA-N 1 1 471.561 3.243 1 30 JGEFMO COc1ccc(CON=C2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000049054235 563200394 /nfs/dbraw/zinc/20/03/94/563200394.db2.gz DPAGDDFHNXCUKE-XMMPIXPASA-N 1 1 471.508 3.121 1 30 JGEFMO COc1cccc(CON=C2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 ZINC000049067042 563200748 /nfs/dbraw/zinc/20/07/48/563200748.db2.gz PBAQILLEWKKRSE-DEOSSOPVSA-N 1 1 471.508 3.121 1 30 JGEFMO CC(=O)OC[C@@H]1O[C@H](C/C=N\O[C@@H](C)CN2CCCCc3[nH+]c(C)c(C)cc32)C=C[C@@H]1OC(C)=O ZINC000008035654 562938803 /nfs/dbraw/zinc/93/88/03/562938803.db2.gz OHJIRAJPMLYMQP-PAFBPONTSA-N 1 1 487.597 3.441 1 30 JGEFMO COC(=O)c1ccc(C=C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@H+]4CC3CC3)[C@@H](O6)C2=O)cc1 ZINC000027422151 563043773 /nfs/dbraw/zinc/04/37/73/563043773.db2.gz UFCDZUFNTREHLX-GVFLKXDKSA-N 1 1 487.552 3.006 1 30 JGEFMO Cc1cc(COc2ccc(C(=O)N[C@@H]3C[N@H+](C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000029129139 563096650 /nfs/dbraw/zinc/09/66/50/563096650.db2.gz GIYCAHCPFIZYMQ-LADGPHEKSA-N 1 1 462.550 3.066 1 30 JGEFMO C=C(C)C[N@H+]1C[C@@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1 ZINC000029130186 563096880 /nfs/dbraw/zinc/09/68/80/563096880.db2.gz JJARNQDLIPGYKD-UKILVPOCSA-N 1 1 474.561 3.234 1 30 JGEFMO CCN1CC[NH+](Cc2ccc(Nc3nccc(-c4ccc(C(=O)NCC#N)cc4)n3)cc2)CC1 ZINC000049014773 563197246 /nfs/dbraw/zinc/19/72/46/563197246.db2.gz HBTCPVXXBIMFAT-UHFFFAOYSA-N 1 1 455.566 3.278 1 30 JGEFMO O[C@](Cn1cncn1)(C[NH+]1CCC(=NOCc2cccc(F)c2)CC1)c1ccc(F)cc1F ZINC000049048499 563199603 /nfs/dbraw/zinc/19/96/03/563199603.db2.gz YZWRBNVONOGYIN-QHCPKHFHSA-N 1 1 459.472 3.252 1 30 JGEFMO O=[N+]([O-])c1ccc(CON=C2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000049067203 563200770 /nfs/dbraw/zinc/20/07/70/563200770.db2.gz GIMNXLIPMNGZQL-QHCPKHFHSA-N 1 1 486.479 3.021 1 30 JGEFMO C=CC[N@H+](Cc1ccc(C(=O)OCC)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043122753 563167692 /nfs/dbraw/zinc/16/76/92/563167692.db2.gz SXCNLVJCKODIFV-XMMPIXPASA-N 1 1 456.493 3.309 1 30 JGEFMO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4nc5c(cccc5C#N)[nH]4)CC3)c2c1 ZINC000045323337 563188752 /nfs/dbraw/zinc/18/87/52/563188752.db2.gz MESSAEOJIKQZQD-DEOSSOPVSA-N 1 1 456.550 3.279 1 30 JGEFMO CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3[nH+]ccc(N4C[C@H]5CC[C@@H](C4)O5)c13)O2 ZINC000049070420 563201184 /nfs/dbraw/zinc/20/11/84/563201184.db2.gz SWAWWPBWXKGURA-RGTCOBQKSA-N 1 1 459.506 3.308 1 30 JGEFMO C[NH+](C)CC(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2 ZINC000014958301 563008040 /nfs/dbraw/zinc/00/80/40/563008040.db2.gz LQSRLSAEUXMZII-UHFFFAOYSA-N 1 1 473.921 3.087 1 30 JGEFMO CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C(O)NC(=[NH2+])NC[C@H](O)CO)cc1 ZINC000029129187 563096696 /nfs/dbraw/zinc/09/66/96/563096696.db2.gz SDMVYEVXSWLCQD-SFHVURJKSA-N 1 1 484.984 3.048 1 30 JGEFMO Cc1cc(COc2ccc(C(=O)N[C@@H]3C[N@H+](C4CCC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000029130114 563096919 /nfs/dbraw/zinc/09/69/19/563096919.db2.gz NTFMFANVPWIUGQ-UKILVPOCSA-N 1 1 474.561 3.210 1 30 JGEFMO O=[N+]([O-])c1ccc(CON=C2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000049067201 563200745 /nfs/dbraw/zinc/20/07/45/563200745.db2.gz GIMNXLIPMNGZQL-HSZRJFAPSA-N 1 1 486.479 3.021 1 30 JGEFMO CCC[C@@H](C(=O)NO)[C@@]1([NH3+])CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O ZINC000013490355 562969269 /nfs/dbraw/zinc/96/92/69/562969269.db2.gz JTEKRZIXTMGGJR-NVQXNPDNSA-N 1 1 462.550 3.478 1 30 JGEFMO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc(F)c4C#N)CC3)C[N@@H+](C)[C@@H]1C2 ZINC000028950392 563086980 /nfs/dbraw/zinc/08/69/80/563086980.db2.gz MNXNPMZAXBEFRJ-UMEGOILYSA-N 1 1 462.569 3.090 1 30 JGEFMO COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(C4(C[NH+]5CCOCC5)CC4)cc2)CC3)cc1 ZINC000040846574 563149266 /nfs/dbraw/zinc/14/92/66/563149266.db2.gz MQGZRCWHRHRCSR-UHFFFAOYSA-N 1 1 483.572 3.319 1 30 JGEFMO O=[N+]([O-])c1cccc(CON=C2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 ZINC000049066632 563200640 /nfs/dbraw/zinc/20/06/40/563200640.db2.gz DLYBWXVABNKMDV-QHCPKHFHSA-N 1 1 486.479 3.021 1 30 JGEFMO CC1CCC(C[C@H](CC(=O)N2CCOCC2)C(=O)N[C@]2(C#N)CC[N@@H+](C3CCCCC3)C2)CC1 ZINC000013918418 563004760 /nfs/dbraw/zinc/00/47/60/563004760.db2.gz OIKYVJJCWDKIHH-JKWBAYBHSA-N 1 1 472.674 3.485 1 30 JGEFMO CC1CCC(C[C@H](CC(=O)N2CCOCC2)C(=O)N[C@]2(C#N)CC[N@H+](C3CCCCC3)C2)CC1 ZINC000013918418 563004761 /nfs/dbraw/zinc/00/47/61/563004761.db2.gz OIKYVJJCWDKIHH-JKWBAYBHSA-N 1 1 472.674 3.485 1 30 JGEFMO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(Cc4noc(-c5ccc(C#N)cc5)n4)CC3)ccc2s1 ZINC000028386511 563063269 /nfs/dbraw/zinc/06/32/69/563063269.db2.gz AWVFXNHALITFRV-HXUWFJFHSA-N 1 1 490.589 3.084 1 30 JGEFMO N#Cc1ncc2nc1OCCCCCOc1ccc(OCCC[NH+]3CCOCC3)cc1NC(=O)N2 ZINC000028826228 563082420 /nfs/dbraw/zinc/08/24/20/563082420.db2.gz KOARMKUGIALYHO-UHFFFAOYSA-N 1 1 482.541 3.035 1 30 JGEFMO COc1cccc(C=C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@H+]4CC3CC3)[C@@H](O6)C2=O)c1 ZINC000040492201 563144604 /nfs/dbraw/zinc/14/46/04/563144604.db2.gz QZWCPFULJFGPRT-PLPNIZNOSA-N 1 1 459.542 3.228 1 30 JGEFMO C#CC[N@@H+](CC)CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4 ZINC000040943618 563159130 /nfs/dbraw/zinc/15/91/30/563159130.db2.gz ISJINKDMRWQIDV-UHFFFAOYSA-N 1 1 459.502 3.404 1 30 JGEFMO Cc1ccc(CON=C2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000049050004 563199938 /nfs/dbraw/zinc/19/99/38/563199938.db2.gz WRCVMAZJZCBVCX-DEOSSOPVSA-N 1 1 455.509 3.421 1 30 JGEFMO Cc1ccccc1CON=C1CC[NH+](C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000049067774 563200858 /nfs/dbraw/zinc/20/08/58/563200858.db2.gz OHLZYJOYJWDZPK-XMMPIXPASA-N 1 1 455.509 3.421 1 30 JGEFMO CONC(=O)c1ccc(C)c(Nc2nc(N3CCC[N@@H+](C)CC3)nc(N(C)CC(C)(C)C)c2C#N)c1 ZINC000013674000 562982938 /nfs/dbraw/zinc/98/29/38/562982938.db2.gz UONISFJXHMSTQN-UHFFFAOYSA-N 1 1 494.644 3.316 1 30 JGEFMO C=CCC[N@H+]1CC[C@@H](N2CC(=O)N3[C@H](Cc4c5ccccc5[nH]c4[C@H]3c3ccc4c(c3)OCO4)C2=O)C1 ZINC000029221215 563098841 /nfs/dbraw/zinc/09/88/41/563098841.db2.gz FQCMVPNEBBMUQB-RRBBIIPZSA-N 1 1 498.583 3.232 1 30 JGEFMO O[C@](Cn1cncn1)(C[NH+]1CCC(=NOCc2ccccc2F)CC1)c1ccc(F)cc1F ZINC000049048507 563199701 /nfs/dbraw/zinc/19/97/01/563199701.db2.gz NIAMFPKPPDIRKC-QHCPKHFHSA-N 1 1 459.472 3.252 1 30 JGEFMO O[C@](Cn1cncn1)(C[NH+]1CCC(=NOCc2ccc(F)cc2)CC1)c1ccc(F)cc1F ZINC000049112943 563202579 /nfs/dbraw/zinc/20/25/79/563202579.db2.gz HLEBKNOAIBBXRJ-QHCPKHFHSA-N 1 1 459.472 3.252 1 30 JGEFMO CC[NH+]1CCN(C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H](/C(C)=N/OCC3CCCCC3)[C@@H]2OC)CC1 ZINC000028008841 563054658 /nfs/dbraw/zinc/05/46/58/563054658.db2.gz UXFTWWWBYPYRPI-BGQPIGFOSA-N 1 1 451.608 3.296 1 30 JGEFMO C[N@@H+](Cc1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O)C1CCCCC1 ZINC000040422942 563142099 /nfs/dbraw/zinc/14/20/99/563142099.db2.gz KJXHELNXUCUFTC-UHFFFAOYSA-N 1 1 458.566 3.800 1 30 JGEFMO C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(NC(=O)/C=C/c1ccc(Cl)cc1)C=CC(=O)[C@@H]3O5 ZINC000040762536 563147807 /nfs/dbraw/zinc/14/78/07/563147807.db2.gz WWQXWJAQVHUPMG-IAYRCESESA-N 1 1 462.933 3.012 1 30 JGEFMO Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@H+]4CC3CC3)[C@H]2O6)cc1 ZINC000058602772 563208395 /nfs/dbraw/zinc/20/83/95/563208395.db2.gz YJFFCVFRQOXTKL-KYJCGIAXSA-N 1 1 497.613 3.039 1 30 JGEFMO N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2Cc3ccccc3C2)CC[N@@H+](C2CCCCC2)C1 ZINC000028817781 563079882 /nfs/dbraw/zinc/07/98/82/563079882.db2.gz UIJMNNMGHYJPDW-IRPSRAIASA-N 1 1 492.664 3.074 1 30 JGEFMO N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2Cc3ccccc3C2)CC[N@H+](C2CCCCC2)C1 ZINC000028817781 563079883 /nfs/dbraw/zinc/07/98/83/563079883.db2.gz UIJMNNMGHYJPDW-IRPSRAIASA-N 1 1 492.664 3.074 1 30 JGEFMO CC(C)[NH2+][C@@H](CN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O)C(=O)NO ZINC000029039703 563091204 /nfs/dbraw/zinc/09/12/04/563091204.db2.gz AJNIYVYCXZKNMP-SFHVURJKSA-N 1 1 475.489 3.136 1 30 JGEFMO Cc1cc(NC(=O)CN2CC[NH+](C)CC2)c2cc(NC(=O)Nc3cccc(C#N)c3)ccc2n1 ZINC000040893176 563153453 /nfs/dbraw/zinc/15/34/53/563153453.db2.gz CUILCXIFVWRIRS-UHFFFAOYSA-N 1 1 457.538 3.245 1 30 JGEFMO COc1ccc(CON=C2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000049054238 563200368 /nfs/dbraw/zinc/20/03/68/563200368.db2.gz DPAGDDFHNXCUKE-DEOSSOPVSA-N 1 1 471.508 3.121 1 30 JGEFMO Cc1cccc(CON=C2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 ZINC000049067495 563200818 /nfs/dbraw/zinc/20/08/18/563200818.db2.gz WVWAVILEGGTKAP-XMMPIXPASA-N 1 1 455.509 3.421 1 30 JGEFMO