smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NC(=NC(=O)c2cccc(F)c2)NCC[NH+]2CCOCC2)cc1 ZINC000046134106 570212599 /nfs/dbraw/zinc/21/25/99/570212599.db2.gz YCPLNDYZMODTGG-UHFFFAOYSA-N 1 2 384.455 2.664 50 30 GFEALO N#Cc1ccc(N2CC[NH+](Cc3nc(-c4ccc(Cl)cc4)no3)CC2)nc1 ZINC000012813643 570228928 /nfs/dbraw/zinc/22/89/28/570228928.db2.gz BSCHCBCMIAVUEG-UHFFFAOYSA-N 1 2 380.839 2.979 50 30 GFEALO CCOc1ccccc1NC(=O)CO[NH+]=C(N)c1ccnc(N2CCCCC2)c1 ZINC000048341595 570239532 /nfs/dbraw/zinc/23/95/32/570239532.db2.gz KEOWKWMZRSCGLY-UHFFFAOYSA-N 1 2 397.479 2.746 50 30 GFEALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)C1 ZINC000015981271 570304448 /nfs/dbraw/zinc/30/44/48/570304448.db2.gz HIUVQLZUVGDGJU-KBPBESRZSA-N 1 2 389.521 2.958 50 30 GFEALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)C1 ZINC000015981271 570304449 /nfs/dbraw/zinc/30/44/49/570304449.db2.gz HIUVQLZUVGDGJU-KBPBESRZSA-N 1 2 389.521 2.958 50 30 GFEALO COc1cc(C#N)ccc1OCC(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000018260288 570812187 /nfs/dbraw/zinc/81/21/87/570812187.db2.gz VJDCRNXABKVXAF-UHFFFAOYSA-N 1 2 399.878 2.943 50 30 GFEALO N#CC1C(=O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=[NH+]C12CCCCC2 ZINC000006672944 204191928 /nfs/dbraw/zinc/19/19/28/204191928.db2.gz RSFDCLXPJAMAHM-KRWDZBQOSA-N 1 2 385.899 2.790 50 30 GFEALO COc1ccc(OCC[NH+]2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)cc1 ZINC000030988360 204901918 /nfs/dbraw/zinc/90/19/18/204901918.db2.gz HKWPOXRVTQXHPR-UHFFFAOYSA-N 1 2 380.448 2.795 50 30 GFEALO Cc1ccc(N(CCC#N)C(=O)C[NH+]2CCN(c3nccs3)CC2)cc1C ZINC000036408737 524895733 /nfs/dbraw/zinc/89/57/33/524895733.db2.gz QLOIXSWAUVWCHY-UHFFFAOYSA-N 1 2 383.521 2.829 50 30 GFEALO CCc1ccccc1NC(=NC(=O)c1cccc(F)c1)NCC[NH+]1CCOCC1 ZINC000046134435 570212615 /nfs/dbraw/zinc/21/26/15/570212615.db2.gz CWYWFNSLZGLFKI-UHFFFAOYSA-N 1 2 398.482 2.918 50 30 GFEALO Cc1oc(NC(=O)C[NH+]2CCC(C(=O)Nc3ccccc3O)CC2)c(C#N)c1C ZINC000012925567 570296515 /nfs/dbraw/zinc/29/65/15/570296515.db2.gz KBZPUIPBISRDAL-UHFFFAOYSA-N 1 2 396.447 2.763 50 30 GFEALO CC[N@H+](CC(=O)Nc1ccc(OC)cc1)[C@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000015351425 570898921 /nfs/dbraw/zinc/89/89/21/570898921.db2.gz OXRRAHVDHVOGHA-OAHLLOKOSA-N 1 2 380.448 2.854 50 30 GFEALO CC[N@@H+](CC(=O)Nc1ccc(OC)cc1)[C@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000015351425 570898924 /nfs/dbraw/zinc/89/89/24/570898924.db2.gz OXRRAHVDHVOGHA-OAHLLOKOSA-N 1 2 380.448 2.854 50 30 GFEALO CCC[N@H+](CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000011463346 204346471 /nfs/dbraw/zinc/34/64/71/204346471.db2.gz DIFJJUDWSHRUHS-IBGZPJMESA-N 1 2 396.413 2.563 50 30 GFEALO CCC[N@@H+](CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000011463346 204346475 /nfs/dbraw/zinc/34/64/75/204346475.db2.gz DIFJJUDWSHRUHS-IBGZPJMESA-N 1 2 396.413 2.563 50 30 GFEALO C=C(C)CNC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000012051120 518606437 /nfs/dbraw/zinc/60/64/37/518606437.db2.gz ZPBRYLPZBICZCR-OAQYLSRUSA-N 1 2 377.488 2.736 50 30 GFEALO C=C(C)CNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000012051120 518606443 /nfs/dbraw/zinc/60/64/43/518606443.db2.gz ZPBRYLPZBICZCR-OAQYLSRUSA-N 1 2 377.488 2.736 50 30 GFEALO C=CCN1C(=O)c2ccc(C(=O)OCc3cn4cccc(C)c4[nH+]3)cc2C1=O ZINC000016281240 518850744 /nfs/dbraw/zinc/85/07/44/518850744.db2.gz XTNAXPLJELWEFW-UHFFFAOYSA-N 1 2 375.384 2.782 50 30 GFEALO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH+]1CCN(CC)CC1)C2 ZINC000023214948 519286306 /nfs/dbraw/zinc/28/63/06/519286306.db2.gz SUXSMAXWYSFQQG-IBGZPJMESA-N 1 2 399.583 2.580 50 30 GFEALO CCCCCCCn1c(O)c([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)c(=O)[nH]c1=O ZINC000070692086 520071793 /nfs/dbraw/zinc/07/17/93/520071793.db2.gz DKFYTHCNOOWZEK-LJQANCHMSA-N 1 2 396.491 2.929 50 30 GFEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccn1)c1ccccc1 ZINC000102804726 526951489 /nfs/dbraw/zinc/95/14/89/526951489.db2.gz MJJDQJSDCTVEEK-WOOAAIBNSA-N 1 2 388.427 2.790 50 30 GFEALO Cc1cc(OCC(=O)ONC(=[NH2+])c2ccncc2)cc(C)c1Br ZINC000004845455 551094909 /nfs/dbraw/zinc/09/49/09/551094909.db2.gz CUNBCBIDYZIZHZ-UHFFFAOYSA-N 1 2 378.226 2.703 50 30 GFEALO OCCC#Cc1ccc(CN2CC[N@H+](Cc3ccccc3F)[C@@H](CCO)C2)cc1 ZINC000020600204 570283760 /nfs/dbraw/zinc/28/37/60/570283760.db2.gz ODKXDQBWEVHJEP-QHCPKHFHSA-N 1 2 396.506 2.628 50 30 GFEALO OCCC#Cc1ccc(CN2CC[N@@H+](Cc3ccccc3F)[C@@H](CCO)C2)cc1 ZINC000020600204 570283762 /nfs/dbraw/zinc/28/37/62/570283762.db2.gz ODKXDQBWEVHJEP-QHCPKHFHSA-N 1 2 396.506 2.628 50 30 GFEALO Cc1ccc(S(=O)(=O)N=C2C(=O)C([n+]3ccccc3)C(=O)C(C)=C2C)cc1 ZINC000006814686 204212004 /nfs/dbraw/zinc/21/20/04/204212004.db2.gz SICOPILFSSELKR-FXBPSFAMSA-O 1 2 383.449 2.758 50 30 GFEALO CCOc1cc(C#N)ccc1OCC(=O)N1CC[NH+](Cc2ccsc2)CC1 ZINC000036686536 205020725 /nfs/dbraw/zinc/02/07/25/205020725.db2.gz VEOBDASTQIAYDL-UHFFFAOYSA-N 1 2 385.489 2.742 50 30 GFEALO C[NH+]=C(Nc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000101626765 518570368 /nfs/dbraw/zinc/57/03/68/518570368.db2.gz OSDYIWFZKNEIDO-MRXNPFEDSA-N 1 2 383.429 2.878 50 30 GFEALO CC(=O)NC(C)(C)C(N)=[NH+]OCc1cc(Br)cc2cccnc21 ZINC000124170256 551311549 /nfs/dbraw/zinc/31/15/49/551311549.db2.gz AROXOKCCWMFXPI-UHFFFAOYSA-N 1 2 379.258 2.701 50 30 GFEALO CCc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccccc2)cc1 ZINC000046133473 570212315 /nfs/dbraw/zinc/21/23/15/570212315.db2.gz AMYJJDYGOMDTEC-UHFFFAOYSA-N 1 2 380.492 2.779 50 30 GFEALO Cc1cccc(NC(=NC(=O)c2cccc(C)c2)NCC[NH+]2CCOCC2)c1 ZINC000046134162 570212437 /nfs/dbraw/zinc/21/24/37/570212437.db2.gz IZTDURPTCGZWQU-UHFFFAOYSA-N 1 2 380.492 2.834 50 30 GFEALO C=C(C)CN(CC)C(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc2ccccc2c1 ZINC000015077161 570246244 /nfs/dbraw/zinc/24/62/44/570246244.db2.gz YPCLPQLVZMGKOR-OAQYLSRUSA-N 1 2 379.504 2.955 50 30 GFEALO C=C(C)CN(CC)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc2ccccc2c1 ZINC000015077161 570246248 /nfs/dbraw/zinc/24/62/48/570246248.db2.gz YPCLPQLVZMGKOR-OAQYLSRUSA-N 1 2 379.504 2.955 50 30 GFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)C[C@H]3OC(=O)c4ccccc43)CC2)cc1 ZINC000024631587 570253202 /nfs/dbraw/zinc/25/32/02/570253202.db2.gz IQZHNHQFEJPBLO-HXUWFJFHSA-N 1 2 375.428 2.504 50 30 GFEALO OCCC#Cc1ccc(CN2CC[N@H+](Cc3ccccc3F)[C@H](CCO)C2)cc1 ZINC000104371855 570257980 /nfs/dbraw/zinc/25/79/80/570257980.db2.gz ODKXDQBWEVHJEP-HSZRJFAPSA-N 1 2 396.506 2.628 50 30 GFEALO OCCC#Cc1ccc(CN2CC[N@@H+](Cc3ccccc3F)[C@H](CCO)C2)cc1 ZINC000104371855 570257982 /nfs/dbraw/zinc/25/79/82/570257982.db2.gz ODKXDQBWEVHJEP-HSZRJFAPSA-N 1 2 396.506 2.628 50 30 GFEALO N#Cc1cc(N2CCC([C@@H](O)c3[nH]cc[nH+]3)CC2)nc2ccc([N+](=O)[O-])cc12 ZINC000170606527 570865101 /nfs/dbraw/zinc/86/51/01/570865101.db2.gz HNOZTPYWOYNRLR-GOSISDBHSA-N 1 2 378.392 2.688 50 30 GFEALO CC[N@H+](CC(=O)Nc1ccc(OC)cc1)CC(=O)N(C)C1(C#N)CCCCC1 ZINC000007290865 204239261 /nfs/dbraw/zinc/23/92/61/204239261.db2.gz ICCVLSLFNOMOIH-UHFFFAOYSA-N 1 2 386.496 2.640 50 30 GFEALO CC[N@@H+](CC(=O)Nc1ccc(OC)cc1)CC(=O)N(C)C1(C#N)CCCCC1 ZINC000007290865 204239265 /nfs/dbraw/zinc/23/92/65/204239265.db2.gz ICCVLSLFNOMOIH-UHFFFAOYSA-N 1 2 386.496 2.640 50 30 GFEALO N#Cc1ccc(N2CC[N@@H+](CCC(=O)NCc3ccc(Cl)cc3)CC2=O)cc1 ZINC000077505056 136172366 /nfs/dbraw/zinc/17/23/66/136172366.db2.gz PROFDNMBGPZJFL-UHFFFAOYSA-N 1 2 396.878 2.567 50 30 GFEALO N#Cc1ccc(N2CC[N@H+](CCC(=O)NCc3ccc(Cl)cc3)CC2=O)cc1 ZINC000077505056 136172367 /nfs/dbraw/zinc/17/23/67/136172367.db2.gz PROFDNMBGPZJFL-UHFFFAOYSA-N 1 2 396.878 2.567 50 30 GFEALO C=CCNC(=O)N1CC[NH+]([C@@H](C(=O)NCc2cccc(C)c2)C2CCCC2)CC1 ZINC000036310615 518905238 /nfs/dbraw/zinc/90/52/38/518905238.db2.gz GAWOHRBNFXDVKP-OAQYLSRUSA-N 1 2 398.551 2.683 50 30 GFEALO O=C1COc2c(Cl)cc(-n3cc[nH+]c3-c3ccc(C#CCO)cc3)cc2N1 ZINC000077428325 527014462 /nfs/dbraw/zinc/01/44/62/527014462.db2.gz UBBLMDMWNZHIBX-UHFFFAOYSA-N 1 2 379.803 2.867 50 30 GFEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccncc1)c1ccccc1 ZINC000005593765 527672397 /nfs/dbraw/zinc/67/23/97/527672397.db2.gz BREFTWZJXHHXMI-IBGZPJMESA-N 1 2 388.427 2.947 50 30 GFEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccnc1)c1ccccc1 ZINC000013161475 527672453 /nfs/dbraw/zinc/67/24/53/527672453.db2.gz CASFAWHMFGSPEU-LJQANCHMSA-N 1 2 388.427 2.947 50 30 GFEALO COc1ccc(NC(=NC(=O)c2ccc(C)cc2)NCC[NH+]2CCOCC2)cc1 ZINC000046134354 570212454 /nfs/dbraw/zinc/21/24/54/570212454.db2.gz NGTDRIOMHWTDFE-UHFFFAOYSA-N 1 2 396.491 2.534 50 30 GFEALO C=C(C)CNC(=O)c1coc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)n1 ZINC000020166922 570283411 /nfs/dbraw/zinc/28/34/11/570283411.db2.gz GADVKAVEJMVOHT-RMKNXTFCSA-N 1 2 380.492 2.812 50 30 GFEALO CC1(C)Cc2c(C#N)c(NCC[NH+]3CCOCC3)nc(-c3ccco3)c2CO1 ZINC000022861911 570557929 /nfs/dbraw/zinc/55/79/29/570557929.db2.gz FLVITRMBYLJIPL-UHFFFAOYSA-N 1 2 382.464 2.809 50 30 GFEALO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012547216 570848233 /nfs/dbraw/zinc/84/82/33/570848233.db2.gz LFYVXRCOQIMEKP-OAHLLOKOSA-N 1 2 389.459 2.859 50 30 GFEALO CC[N@H+](CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1ccc(C#N)cc1F ZINC000009118898 204299444 /nfs/dbraw/zinc/29/94/44/204299444.db2.gz GBCSPLGXBJLRCK-UHFFFAOYSA-N 1 2 396.466 2.995 50 30 GFEALO CC[N@@H+](CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1ccc(C#N)cc1F ZINC000009118898 204299448 /nfs/dbraw/zinc/29/94/48/204299448.db2.gz GBCSPLGXBJLRCK-UHFFFAOYSA-N 1 2 396.466 2.995 50 30 GFEALO CCc1cc(C#N)ccc1NC(=O)c1cccc(C[N@@H+]2CCOC[C@H]2CO)c1 ZINC000067643555 205252395 /nfs/dbraw/zinc/25/23/95/205252395.db2.gz PBSHDIAQMXTORW-HXUWFJFHSA-N 1 2 379.460 2.566 50 30 GFEALO CCc1cc(C#N)ccc1NC(=O)c1cccc(C[N@H+]2CCOC[C@H]2CO)c1 ZINC000067643555 205252400 /nfs/dbraw/zinc/25/24/00/205252400.db2.gz PBSHDIAQMXTORW-HXUWFJFHSA-N 1 2 379.460 2.566 50 30 GFEALO C=CCNC(=O)c1cccc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000034684305 518938377 /nfs/dbraw/zinc/93/83/77/518938377.db2.gz JLZXTFHDPQIYBV-UHFFFAOYSA-N 1 2 393.487 2.649 50 30 GFEALO C=CCNC(=O)c1cccc(C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000034684305 518938382 /nfs/dbraw/zinc/93/83/82/518938382.db2.gz JLZXTFHDPQIYBV-UHFFFAOYSA-N 1 2 393.487 2.649 50 30 GFEALO N#CC1(NC(=O)C[NH2+][C@@H](C(=O)Nc2ccccc2)c2ccccc2)CCCC1 ZINC000058264479 526435940 /nfs/dbraw/zinc/43/59/40/526435940.db2.gz UGMKARNDELMXBZ-HXUWFJFHSA-N 1 2 376.460 2.909 50 30 GFEALO COCC[NH+]=C1Nc2ccccc2N[C@@]12CCCN(C(=O)c1ccc(C)nc1)C2 ZINC000097138505 570898701 /nfs/dbraw/zinc/89/87/01/570898701.db2.gz SXNHXKRYTXJMKM-JOCHJYFZSA-N 1 2 393.491 2.947 50 30 GFEALO CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](CC)CC)cc1 ZINC000005307393 204124907 /nfs/dbraw/zinc/12/49/07/204124907.db2.gz SYSXBCANWANNKZ-LHANULRTSA-N 1 2 395.550 2.544 50 30 GFEALO Cc1nnsc1C(=O)ONC(=[NH2+])COc1ccc(C2SCCS2)cc1 ZINC000004394478 526446526 /nfs/dbraw/zinc/44/65/26/526446526.db2.gz JLYDOVHVLXVZBV-UHFFFAOYSA-N 1 2 396.519 2.833 50 30 GFEALO Cc1ccc(S(=O)(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)s1 ZINC000024713299 551119647 /nfs/dbraw/zinc/11/96/47/551119647.db2.gz NNFHCUOFIIQMLX-UHFFFAOYSA-N 1 2 375.519 2.825 50 30 GFEALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)s1 ZINC000024713299 551119651 /nfs/dbraw/zinc/11/96/51/551119651.db2.gz NNFHCUOFIIQMLX-UHFFFAOYSA-N 1 2 375.519 2.825 50 30 GFEALO Cc1cc(C)cc(NC(=NC(=O)c2ccc(F)cc2)NCC[NH+]2CCOCC2)c1 ZINC000046134557 570212588 /nfs/dbraw/zinc/21/25/88/570212588.db2.gz MVTRGCPJKCGGPS-UHFFFAOYSA-N 1 2 398.482 2.973 50 30 GFEALO CCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000005206202 570507640 /nfs/dbraw/zinc/50/76/40/570507640.db2.gz RJKGYQQLAYFKFC-IEAPLQLESA-N 1 2 395.550 2.544 50 30 GFEALO C#CCNC(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccccc1 ZINC000011220342 570798569 /nfs/dbraw/zinc/79/85/69/570798569.db2.gz UBVVPFHRDSTMDZ-MRXNPFEDSA-N 1 2 383.521 2.656 50 30 GFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccnc1 ZINC000095481559 571073981 /nfs/dbraw/zinc/07/39/81/571073981.db2.gz TXWPIJQKYSXLSG-KRWDZBQOSA-N 1 2 378.388 2.540 50 30 GFEALO N#Cc1cccnc1N1CC[NH+](Cc2cnc3c(-c4ccccc4)cnn3c2)CC1 ZINC000067852303 205264650 /nfs/dbraw/zinc/26/46/50/205264650.db2.gz JKTBDDTZNWRSBE-UHFFFAOYSA-N 1 2 395.470 2.985 50 30 GFEALO C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1cccs1 ZINC000055271309 518690190 /nfs/dbraw/zinc/69/01/90/518690190.db2.gz SOXZIBUFJWGFNE-GOSISDBHSA-N 1 2 387.549 2.952 50 30 GFEALO C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1cccs1 ZINC000055271309 518690196 /nfs/dbraw/zinc/69/01/96/518690196.db2.gz SOXZIBUFJWGFNE-GOSISDBHSA-N 1 2 387.549 2.952 50 30 GFEALO C=CCn1c2ccccc2nc1SCC(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000022090370 519267706 /nfs/dbraw/zinc/26/77/06/519267706.db2.gz JYLIBYHRZHBMGO-UHFFFAOYSA-N 1 2 388.537 2.541 50 30 GFEALO C[NH+]1CCN(C2=C(Nc3ccc(F)c(F)c3)C(=O)c3ccccc3C2=O)CC1 ZINC000020060324 523889577 /nfs/dbraw/zinc/88/95/77/523889577.db2.gz UNHXGPRWIAUMOT-UHFFFAOYSA-N 1 2 383.398 2.915 50 30 GFEALO C[C@@H](CC#N)Sc1ccccc1NC(=O)C[NH+]1CCC2(CC1)OCCO2 ZINC000095953641 524341311 /nfs/dbraw/zinc/34/13/11/524341311.db2.gz DZTFNYXWDXOFLV-HNNXBMFYSA-N 1 2 375.494 2.858 50 30 GFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccncc1 ZINC000085396761 526824551 /nfs/dbraw/zinc/82/45/51/526824551.db2.gz ZJFAFZRLJSZJIN-QGZVFWFLSA-N 1 2 378.388 2.540 50 30 GFEALO C[NH+](C)C1(C#N)CCN(C(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000170598951 570857361 /nfs/dbraw/zinc/85/73/61/570857361.db2.gz RLNVTSQIWHIISR-UHFFFAOYSA-N 1 2 384.524 2.550 50 30 GFEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccnc1)c1ccccc1 ZINC000104189186 570897036 /nfs/dbraw/zinc/89/70/36/570897036.db2.gz YMYHXLPRNGVXEV-WOOAAIBNSA-N 1 2 388.427 2.790 50 30 GFEALO CCCCCCCCn1c(C[NH+]2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000001854740 206393610 /nfs/dbraw/zinc/39/36/10/206393610.db2.gz NUGFLLDNXAETSY-UHFFFAOYSA-N 1 2 389.544 2.780 50 30 GFEALO N#Cc1ccc(OCC(=O)N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)cc1 ZINC000025608281 207304639 /nfs/dbraw/zinc/30/46/39/207304639.db2.gz RVVXTZLJXJIASU-UHFFFAOYSA-N 1 2 399.878 2.814 50 30 GFEALO Cc1ccccc1CNC(=O)C[N@@H+]1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000039935293 207334369 /nfs/dbraw/zinc/33/43/69/207334369.db2.gz AIWMYLZJCVRAIO-UHFFFAOYSA-N 1 2 376.504 2.691 50 30 GFEALO Cc1ccccc1CNC(=O)C[N@H+]1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000039935293 207334374 /nfs/dbraw/zinc/33/43/74/207334374.db2.gz AIWMYLZJCVRAIO-UHFFFAOYSA-N 1 2 376.504 2.691 50 30 GFEALO C[C@H](Oc1ccccc1C#N)C(=O)N1CCN(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000089420173 208104052 /nfs/dbraw/zinc/10/40/52/208104052.db2.gz SJAQWNZXOMSIIB-HNNXBMFYSA-N 1 2 375.432 2.551 50 30 GFEALO C[C@@H](Oc1ccccc1C#N)C(=O)N1CCN(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000089420174 208105643 /nfs/dbraw/zinc/10/56/43/208105643.db2.gz SJAQWNZXOMSIIB-OAHLLOKOSA-N 1 2 375.432 2.551 50 30 GFEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(C(C)C)cc1 ZINC000019904606 519368503 /nfs/dbraw/zinc/36/85/03/519368503.db2.gz OWQCMWIYXLZCHO-FQEVSTJZSA-N 1 2 386.492 2.817 50 30 GFEALO Cc1cccc(NC(=NC(=O)c2cccc(F)c2)NCC[NH+]2CCOCC2)c1 ZINC000046134178 570212509 /nfs/dbraw/zinc/21/25/09/570212509.db2.gz SDXDGPWLHYMGSA-UHFFFAOYSA-N 1 2 384.455 2.664 50 30 GFEALO NC(=[NH+]OCC(=O)Nc1ccc(F)c(F)c1)c1ccnc(N2CCCCC2)c1 ZINC000048324609 570235719 /nfs/dbraw/zinc/23/57/19/570235719.db2.gz HPUIKLLRKCBMJZ-UHFFFAOYSA-N 1 2 389.406 2.626 50 30 GFEALO Cc1cc(N2CCN([C@@H](C)C(=O)Nc3cccc(C#N)c3)CC2)nc(C(C)C)[nH+]1 ZINC000012874106 570274495 /nfs/dbraw/zinc/27/44/95/570274495.db2.gz AIQHDBRKUHORGC-KRWDZBQOSA-N 1 2 392.507 2.929 50 30 GFEALO CN(c1ncc(C(F)(F)F)cc1Cl)n1cnc(=O)c(C#N)c1/C=C/[NH+](C)C ZINC000049772147 570308812 /nfs/dbraw/zinc/30/88/12/570308812.db2.gz HZXSQGIHCCFMDC-SNAWJCMRSA-N 1 2 398.776 2.614 50 30 GFEALO C[C@@H](C(=O)NC1(C#N)CCCCC1)[N@H+](C)CC(=O)Nc1ccc(Cl)cc1 ZINC000012936799 570312162 /nfs/dbraw/zinc/31/21/62/570312162.db2.gz JVAKXVSQMRSYON-AWEZNQCLSA-N 1 2 376.888 2.941 50 30 GFEALO C[C@@H](C(=O)NC1(C#N)CCCCC1)[N@@H+](C)CC(=O)Nc1ccc(Cl)cc1 ZINC000012936799 570312163 /nfs/dbraw/zinc/31/21/63/570312163.db2.gz JVAKXVSQMRSYON-AWEZNQCLSA-N 1 2 376.888 2.941 50 30 GFEALO CNC(=O)N(O)[C@H]1N(/[NH+]=C/c2ccc(N(C)C)cc2)C(=S)SC1(C)C ZINC000013138742 570749050 /nfs/dbraw/zinc/74/90/50/570749050.db2.gz NTWIGNCOACPQAH-HVOBPNNYSA-N 1 2 381.527 2.556 50 30 GFEALO C[NH+]1CCN(c2oc(COc3ccc(Br)cc3)nc2C#N)CC1 ZINC000000934570 206334224 /nfs/dbraw/zinc/33/42/24/206334224.db2.gz KMJQBEPGEIHTMT-UHFFFAOYSA-N 1 2 377.242 2.640 50 30 GFEALO COc1ccc(/C=C/c2nc(C#N)c(NCCC[NH+]3CCOCC3)o2)cc1OC ZINC000020513250 207199165 /nfs/dbraw/zinc/19/91/65/207199165.db2.gz INKLEEQYEVEBDB-FNORWQNLSA-N 1 2 398.463 2.868 50 30 GFEALO C=CCn1ccc(-c2cccc(-c3cncc(C(=O)N4CC[NH+](C)CC4)n3)c2)n1 ZINC000019811976 519283332 /nfs/dbraw/zinc/28/33/32/519283332.db2.gz DCDUZPFVKQDNBZ-UHFFFAOYSA-N 1 2 388.475 2.581 50 30 GFEALO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCN(Cc3ccccc3)[C@H](CCO)C2)s1 ZINC000036385679 519330597 /nfs/dbraw/zinc/33/05/97/519330597.db2.gz AYNGNJFNQIPUBU-HXUWFJFHSA-N 1 2 398.572 2.939 50 30 GFEALO CC(C)(O)C#Cc1ccc(C[N@H+]2CCN(Cc3ccccc3)[C@H](CCO)C2)s1 ZINC000036385679 519330602 /nfs/dbraw/zinc/33/06/02/519330602.db2.gz AYNGNJFNQIPUBU-HXUWFJFHSA-N 1 2 398.572 2.939 50 30 GFEALO C#CC[N@@H+](CC(=O)Nc1cccc(C(=O)NCC)c1)[C@@H]1CCc2ccccc21 ZINC000052845838 570950875 /nfs/dbraw/zinc/95/08/75/570950875.db2.gz RVKXPMMGCXRPLG-OAQYLSRUSA-N 1 2 375.472 2.998 50 30 GFEALO C#CC[N@H+](CC(=O)Nc1cccc(C(=O)NCC)c1)[C@@H]1CCc2ccccc21 ZINC000052845838 570950876 /nfs/dbraw/zinc/95/08/76/570950876.db2.gz RVKXPMMGCXRPLG-OAQYLSRUSA-N 1 2 375.472 2.998 50 30 GFEALO N#Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3cccc4cccnc43)CC2)cc1 ZINC000024193353 207289711 /nfs/dbraw/zinc/28/97/11/207289711.db2.gz CWQPNBBAVPIIFN-UHFFFAOYSA-N 1 2 392.484 2.613 50 30 GFEALO C[C@@H](CCNC(=O)c1cccc(-c2cc(C#N)ccc2O)c1)[NH+]1CCOCC1 ZINC000426515522 533607273 /nfs/dbraw/zinc/60/72/73/533607273.db2.gz LMAXBNVKPOHELE-INIZCTEOSA-N 1 2 379.460 2.771 50 30 GFEALO Cc1ccc(C#N)c(N2CCC[C@@H](c3cc(N4CCOCC4)nc(C)[nH+]3)C2)n1 ZINC000072425543 136169857 /nfs/dbraw/zinc/16/98/57/136169857.db2.gz HHGKGKMBZZAGRC-GOSISDBHSA-N 1 2 378.480 2.581 50 30 GFEALO C=CCNC(=O)N1CC[NH+]([C@H](C(=O)NCc2cccc(C)c2)C2CCCC2)CC1 ZINC000036310617 518904784 /nfs/dbraw/zinc/90/47/84/518904784.db2.gz GAWOHRBNFXDVKP-NRFANRHFSA-N 1 2 398.551 2.683 50 30 GFEALO C=CCNC(=O)c1cn(C2CC2)c2cc(N3CC[NH+](CC)CC3)c(F)cc2c1=O ZINC000051364380 570232344 /nfs/dbraw/zinc/23/23/44/570232344.db2.gz CTNKZFOXDJDPGE-UHFFFAOYSA-N 1 2 398.482 2.533 50 30 GFEALO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCN(Cc3cccs3)[C@@H](CCO)C2)cc1 ZINC000019770654 519330029 /nfs/dbraw/zinc/33/00/29/519330029.db2.gz BIEUQUIBKMKDGQ-NRFANRHFSA-N 1 2 398.572 2.939 50 30 GFEALO CC(C)(O)C#Cc1ccc(C[N@H+]2CCN(Cc3cccs3)[C@@H](CCO)C2)cc1 ZINC000019770654 519330034 /nfs/dbraw/zinc/33/00/34/519330034.db2.gz BIEUQUIBKMKDGQ-NRFANRHFSA-N 1 2 398.572 2.939 50 30 GFEALO C[NH+](C)CCN1C(=O)C(=O)C(=C(O)c2c[nH]c3ccccc23)[C@H]1c1cccnc1 ZINC000102741388 521754191 /nfs/dbraw/zinc/75/41/91/521754191.db2.gz IAQKXXNUCPAOIT-LFVOPCPISA-N 1 2 390.443 2.546 50 30 GFEALO Cc1cc(C)cc(NC(=NC(=O)c2ccccc2)NCC[NH+]2CCOCC2)c1 ZINC000046134565 570212636 /nfs/dbraw/zinc/21/26/36/570212636.db2.gz HPEGUQHOSYCILL-UHFFFAOYSA-N 1 2 380.492 2.834 50 30 GFEALO Cc1cc(N2CCN(C(=O)[C@H](C)Oc3ccc(C#N)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000011010077 570426319 /nfs/dbraw/zinc/42/63/19/570426319.db2.gz QHZVJSIMSTVMPZ-KRWDZBQOSA-N 1 2 393.491 2.896 50 30 GFEALO N#Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000026757960 570436882 /nfs/dbraw/zinc/43/68/82/570436882.db2.gz JHPSXLMOTWCBQW-UHFFFAOYSA-N 1 2 380.404 2.560 50 30 GFEALO CC1(C)Cc2c(C#N)c(OCC[NH+]3CCOCC3)nc(-c3ccco3)c2CO1 ZINC000020714091 207210308 /nfs/dbraw/zinc/21/03/08/207210308.db2.gz DAACDEBYRFNUKP-UHFFFAOYSA-N 1 2 383.448 2.776 50 30 GFEALO COc1ccc(C[N@H+](C)[C@H](C)C(=O)NC2(C#N)CCCCC2)c(OC)c1OC ZINC000021917420 207242493 /nfs/dbraw/zinc/24/24/93/207242493.db2.gz ZCRNQASKFFXRSL-OAHLLOKOSA-N 1 2 389.496 2.875 50 30 GFEALO COc1ccc(C[N@@H+](C)[C@H](C)C(=O)NC2(C#N)CCCCC2)c(OC)c1OC ZINC000021917420 207242495 /nfs/dbraw/zinc/24/24/95/207242495.db2.gz ZCRNQASKFFXRSL-OAHLLOKOSA-N 1 2 389.496 2.875 50 30 GFEALO Cc1cc(C)nc(NC(=NC(=O)c2ccccc2Cl)NCCc2c[nH]c[nH+]2)n1 ZINC000095405717 524578282 /nfs/dbraw/zinc/57/82/82/524578282.db2.gz UGQVLVCKDCQTSP-UHFFFAOYSA-N 1 2 397.870 2.911 50 30 GFEALO Cc1cc(C)nc(NC(=NC(=O)c2ccccc2Cl)NCCc2c[nH+]c[nH]2)n1 ZINC000095405717 524578290 /nfs/dbraw/zinc/57/82/90/524578290.db2.gz UGQVLVCKDCQTSP-UHFFFAOYSA-N 1 2 397.870 2.911 50 30 GFEALO COc1cccc(NC2=C(N3CC[NH+](C)CC3)C(=O)c3ccccc3C2=O)c1 ZINC000020060310 526205517 /nfs/dbraw/zinc/20/55/17/526205517.db2.gz BRYNBEMCVAOKCU-UHFFFAOYSA-N 1 2 377.444 2.645 50 30 GFEALO N#CC1(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(F)cc2)CCCC1 ZINC000013295593 526436981 /nfs/dbraw/zinc/43/69/81/526436981.db2.gz LFQCHEBWGMASPW-UHFFFAOYSA-N 1 2 396.451 2.999 50 30 GFEALO C#CC[N@H+]1CCCC[C@H]1C(=O)N[C@H]1CCOc2ccc(Br)cc21 ZINC000230174885 553064452 /nfs/dbraw/zinc/06/44/52/553064452.db2.gz MHVPASJNLKFXTQ-HOTGVXAUSA-N 1 2 377.282 2.877 50 30 GFEALO C#CC[N@@H+]1CCCC[C@H]1C(=O)N[C@H]1CCOc2ccc(Br)cc21 ZINC000230174885 553064461 /nfs/dbraw/zinc/06/44/61/553064461.db2.gz MHVPASJNLKFXTQ-HOTGVXAUSA-N 1 2 377.282 2.877 50 30 GFEALO COc1ccc(N2CCN(C3=[NH+]C4(CCCCC4)C(C#N)C(=O)N3)CC2)cc1 ZINC000008997366 570545817 /nfs/dbraw/zinc/54/58/17/570545817.db2.gz ZIISMODHKSYFGB-GOSISDBHSA-N 1 2 381.480 2.986 50 30 GFEALO NC(Cc1ccccc1Cl)=[NH+]OCC(=O)Nc1ccc2c(c1)OCCCO2 ZINC000065552728 570833947 /nfs/dbraw/zinc/83/39/47/570833947.db2.gz DNYGKQGBXUREMZ-UHFFFAOYSA-N 1 2 389.839 2.971 50 30 GFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3N3CCCC3=O)CC2)cc1 ZINC000024602312 207292890 /nfs/dbraw/zinc/29/28/90/207292890.db2.gz YYBSWQMRDSHSTF-UHFFFAOYSA-N 1 2 388.471 2.643 50 30 GFEALO CCCCCCCn1c(O)c([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)c(=O)[nH]c1=O ZINC000070692087 520072756 /nfs/dbraw/zinc/07/27/56/520072756.db2.gz DKFYTHCNOOWZEK-IBGZPJMESA-N 1 2 396.491 2.929 50 30 GFEALO COC(=O)c1ccc(NC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000048006833 570216776 /nfs/dbraw/zinc/21/67/76/570216776.db2.gz LNYJRHRKJSFMJA-UHFFFAOYSA-N 1 2 378.432 2.695 50 30 GFEALO Cc1cc(C)nc(N=C(NCCc2c[nH]c[nH+]2)NC(=O)Nc2ccccc2)n1 ZINC000014729857 570856992 /nfs/dbraw/zinc/85/69/92/570856992.db2.gz DFSFQNQMKZOAMJ-UHFFFAOYSA-N 1 2 378.440 2.649 50 30 GFEALO Cc1cc(C)nc(NC(=NC(=O)Nc2ccccc2)NCCc2c[nH]c[nH+]2)n1 ZINC000014729857 570856995 /nfs/dbraw/zinc/85/69/95/570856995.db2.gz DFSFQNQMKZOAMJ-UHFFFAOYSA-N 1 2 378.440 2.649 50 30 GFEALO N#Cc1ccc(C[NH+]2CCN(Cc3nc(N)c4ccccc4n3)CC2)c(F)c1 ZINC000022821473 207263336 /nfs/dbraw/zinc/26/33/36/207263336.db2.gz UQUYSNWTWHWBQY-UHFFFAOYSA-N 1 2 376.439 2.541 50 30 GFEALO Cc1cc(NN=Cc2cc(Br)ccc2O)nc(N2CCOCC2)[nH+]1 ZINC000004837593 525044949 /nfs/dbraw/zinc/04/49/49/525044949.db2.gz HULGLDWHJAXGOC-VCHYOVAHSA-N 1 2 392.257 2.536 50 30 GFEALO CC(C)(C)OC(=O)NCC(=[NH2+])NOC(=O)c1cc(F)ccc1C(F)(F)F ZINC000096179333 570218835 /nfs/dbraw/zinc/21/88/35/570218835.db2.gz YOPGASYXAPSNFT-UHFFFAOYSA-N 1 2 379.310 2.798 50 30 GFEALO C=CCNC(=O)N1CCc2[nH+]c(N3CCCCC3)nc(N3CCC(C)CC3)c2C1 ZINC000034679136 570295190 /nfs/dbraw/zinc/29/51/90/570295190.db2.gz IOUWEKRGVNUESY-UHFFFAOYSA-N 1 2 398.555 2.957 50 30 GFEALO Cc1c(C[N@@H+]2CCn3nc([C@@H](O)Cc4ccccc4)cc3C2)cc(C#N)n1C ZINC000221260521 570342513 /nfs/dbraw/zinc/34/25/13/570342513.db2.gz CLYZKVDNYFVNCA-QFIPXVFZSA-N 1 2 375.476 2.694 50 30 GFEALO Cc1c(C[N@H+]2CCn3nc([C@@H](O)Cc4ccccc4)cc3C2)cc(C#N)n1C ZINC000221260521 570342514 /nfs/dbraw/zinc/34/25/14/570342514.db2.gz CLYZKVDNYFVNCA-QFIPXVFZSA-N 1 2 375.476 2.694 50 30 GFEALO CC[C@@H]1CCc2c(C#N)c(NC(=O)C[NH+]3CCC4(CC3)OCCO4)sc2C1 ZINC000006726186 570549601 /nfs/dbraw/zinc/54/96/01/570549601.db2.gz VFMNGODKPYBFBJ-CQSZACIVSA-N 1 2 389.521 2.912 50 30 GFEALO C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000032665113 570731273 /nfs/dbraw/zinc/73/12/73/570731273.db2.gz MUCGHWCMDIGKJB-MRXNPFEDSA-N 1 2 393.447 2.611 50 30 GFEALO N#Cc1cc(N2CCC([C@H](O)c3[nH]cc[nH+]3)CC2)nc2ccc([N+](=O)[O-])cc12 ZINC000170606526 570865008 /nfs/dbraw/zinc/86/50/08/570865008.db2.gz HNOZTPYWOYNRLR-SFHVURJKSA-N 1 2 378.392 2.688 50 30 GFEALO C=CCNC(=O)[C@@H](C)[N@@H+]1CCOc2c(O)cc(-c3ccc(Cl)cn3)cc2C1 ZINC000067908715 518912533 /nfs/dbraw/zinc/91/25/33/518912533.db2.gz QJLXQAGULSKGIM-CYBMUJFWSA-N 1 2 387.867 2.993 50 30 GFEALO C=CCNC(=O)[C@@H](C)[N@H+]1CCOc2c(O)cc(-c3ccc(Cl)cn3)cc2C1 ZINC000067908715 518912543 /nfs/dbraw/zinc/91/25/43/518912543.db2.gz QJLXQAGULSKGIM-CYBMUJFWSA-N 1 2 387.867 2.993 50 30 GFEALO N#CC1(NC(=O)C[NH2+][C@H](C(=O)Nc2ccccc2)c2ccccc2)CCCC1 ZINC000058264478 526435993 /nfs/dbraw/zinc/43/59/93/526435993.db2.gz UGMKARNDELMXBZ-FQEVSTJZSA-N 1 2 376.460 2.909 50 30 GFEALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)NCCC#N)CC2 ZINC000027353189 570433339 /nfs/dbraw/zinc/43/33/39/570433339.db2.gz HWBNWLAZTFLOST-HXUWFJFHSA-N 1 2 385.489 2.743 50 30 GFEALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)NCCC#N)CC2 ZINC000027353189 570433340 /nfs/dbraw/zinc/43/33/40/570433340.db2.gz HWBNWLAZTFLOST-HXUWFJFHSA-N 1 2 385.489 2.743 50 30 GFEALO N#Cc1c2c(c3nncn3c1NC[C@@H]1CCCO1)C[N@@H+](Cc1ccccc1)CC2 ZINC000020677670 210355707 /nfs/dbraw/zinc/35/57/07/210355707.db2.gz WRJGEWGVOIGVNY-KRWDZBQOSA-N 1 2 388.475 2.750 50 30 GFEALO N#Cc1c2c(c3nncn3c1NC[C@@H]1CCCO1)C[N@H+](Cc1ccccc1)CC2 ZINC000020677670 210355712 /nfs/dbraw/zinc/35/57/12/210355712.db2.gz WRJGEWGVOIGVNY-KRWDZBQOSA-N 1 2 388.475 2.750 50 30 GFEALO COc1ccc(CC[NH+]=C(Nc2ccccc2)S[C@H]2CC(=O)NC2=O)cc1 ZINC000100566056 523942125 /nfs/dbraw/zinc/94/21/25/523942125.db2.gz FXTFNCIKBFEENC-KRWDZBQOSA-N 1 2 383.473 2.663 50 30 GFEALO [NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOS(=O)(=O)c1ccc2ccccc2c1 ZINC000005949344 526814167 /nfs/dbraw/zinc/81/41/67/526814167.db2.gz VUASAVITCIUGAX-UHFFFAOYSA-N 1 2 385.401 2.968 50 30 GFEALO Cc1cccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccccc2C)c1 ZINC000046133623 570212227 /nfs/dbraw/zinc/21/22/27/570212227.db2.gz QWGWTLSRVBHYOT-UHFFFAOYSA-N 1 2 380.492 2.834 50 30 GFEALO Cc1cccc(NC(=NC(=O)c2ccccc2)NCC[NH+]2CCOCC2)c1C ZINC000046134632 570212464 /nfs/dbraw/zinc/21/24/64/570212464.db2.gz NQCVQQGYOIQWFB-UHFFFAOYSA-N 1 2 380.492 2.834 50 30 GFEALO CCCCCCCn1c(C[N@@H+]2CCCC[C@@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000096021410 211294515 /nfs/dbraw/zinc/29/45/15/211294515.db2.gz SLQFQMJCRXCPGP-INIZCTEOSA-N 1 2 389.544 2.779 50 30 GFEALO CCCCCCCn1c(C[N@H+]2CCCC[C@@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000096021410 211294520 /nfs/dbraw/zinc/29/45/20/211294520.db2.gz SLQFQMJCRXCPGP-INIZCTEOSA-N 1 2 389.544 2.779 50 30 GFEALO C[NH+](C)CCN1C(=O)C(=O)C(=C(O)c2c[nH]c3ccccc23)[C@@H]1c1ccncc1 ZINC000102742765 521756275 /nfs/dbraw/zinc/75/62/75/521756275.db2.gz NSUBOTXXJVULLT-WOOAAIBNSA-N 1 2 390.443 2.546 50 30 GFEALO O=C1C[C@H](SC(Nc2ccccc2)=[NH+]CCCO)C(=O)N1c1ccccc1 ZINC000018168947 527030630 /nfs/dbraw/zinc/03/06/30/527030630.db2.gz PNPXHMCSHUOFHK-KRWDZBQOSA-N 1 2 383.473 2.711 50 30 GFEALO CCc1cccc(NC(=NC(=O)c2ccccc2)NCC[NH+]2CCOCC2)c1 ZINC000046134304 570212577 /nfs/dbraw/zinc/21/25/77/570212577.db2.gz BSWDLXXNQWODJX-UHFFFAOYSA-N 1 2 380.492 2.779 50 30 GFEALO Cc1ccc(NC(=NC(=O)c2cccc(C)c2)NCC[NH+]2CCOCC2)cc1 ZINC000046134090 570212687 /nfs/dbraw/zinc/21/26/87/570212687.db2.gz ZZSKIVROLHPFAP-UHFFFAOYSA-N 1 2 380.492 2.834 50 30 GFEALO CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](CC)CC)cc1 ZINC000005307395 570551380 /nfs/dbraw/zinc/55/13/80/570551380.db2.gz SYSXBCANWANNKZ-IEAPLQLESA-N 1 2 395.550 2.544 50 30 GFEALO N#Cc1c(NC(=O)C[NH+]2CCC3(CC2)OCCO3)sc2c1CCCCC2 ZINC000006700166 209670123 /nfs/dbraw/zinc/67/01/23/209670123.db2.gz WYWOUGDMGHXJQR-UHFFFAOYSA-N 1 2 375.494 2.666 50 30 GFEALO CCCCCCCn1c(C[N@@H+]2CCC[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C ZINC000096021412 211294364 /nfs/dbraw/zinc/29/43/64/211294364.db2.gz KRFFPLIJQXJNPV-INIZCTEOSA-N 1 2 389.544 2.636 50 30 GFEALO CCCCCCCn1c(C[N@H+]2CCC[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C ZINC000096021412 211294367 /nfs/dbraw/zinc/29/43/67/211294367.db2.gz KRFFPLIJQXJNPV-INIZCTEOSA-N 1 2 389.544 2.636 50 30 GFEALO Cc1ccc(C#N)c(NCc2cccnc2N2CCN(c3cccc[nH+]3)CC2)n1 ZINC000067855388 211025008 /nfs/dbraw/zinc/02/50/08/211025008.db2.gz UALFEJOHODGPKG-UHFFFAOYSA-N 1 2 385.475 2.990 50 30 GFEALO C=C(C)C[N@@H+](CC)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@H]1CCCO1 ZINC000055343659 518599836 /nfs/dbraw/zinc/59/98/36/518599836.db2.gz XNTJBIULLQALOE-GOSISDBHSA-N 1 2 381.542 2.644 50 30 GFEALO C=C(C)C[N@H+](CC)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@H]1CCCO1 ZINC000055343659 518599841 /nfs/dbraw/zinc/59/98/41/518599841.db2.gz XNTJBIULLQALOE-GOSISDBHSA-N 1 2 381.542 2.644 50 30 GFEALO CC(C)[C@@](C)(C#N)NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000057480026 519807573 /nfs/dbraw/zinc/80/75/73/519807573.db2.gz KYJBDBCZUVTNBR-GOSISDBHSA-N 1 2 382.430 2.882 50 30 GFEALO Cc1cc(C)cc(N(CCC#N)C(=O)C[NH+]2CCN(c3nccs3)CC2)c1 ZINC000035269011 524407653 /nfs/dbraw/zinc/40/76/53/524407653.db2.gz XPLCXONGKXUXLT-UHFFFAOYSA-N 1 2 383.521 2.829 50 30 GFEALO COc1cccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccccc2C)c1 ZINC000046133639 570212043 /nfs/dbraw/zinc/21/20/43/570212043.db2.gz OVDIPQIIIPKANE-UHFFFAOYSA-N 1 2 396.491 2.534 50 30 GFEALO Cc1ccc(NC(=NC(=O)c2ccccc2)NCC[NH+]2CCOCC2)c(C)c1 ZINC000046133986 570212447 /nfs/dbraw/zinc/21/24/47/570212447.db2.gz ZOZWCHUETQBSFO-UHFFFAOYSA-N 1 2 380.492 2.834 50 30 GFEALO N#Cc1ccccc1NC(=O)C[NH+]1CCC(C(=O)NCc2ccccc2)CC1 ZINC000012847289 210017262 /nfs/dbraw/zinc/01/72/62/210017262.db2.gz HJSIQLBFEIMZOP-UHFFFAOYSA-N 1 2 376.460 2.525 50 30 GFEALO N#Cc1ccc(C(=O)N2CCC[C@@H](c3[nH+]ccn3Cc3cscn3)C2)cn1 ZINC000095529157 211274609 /nfs/dbraw/zinc/27/46/09/211274609.db2.gz NRWJNVVCPKMFOZ-OAHLLOKOSA-N 1 2 378.461 2.674 50 30 GFEALO Cc1ccc(-c2csc(C3=C(N)N(CCCn4cc[nH+]c4)CC3=O)n2)cc1 ZINC000003281737 525779933 /nfs/dbraw/zinc/77/99/33/525779933.db2.gz CEVACXUMXZRCFP-UHFFFAOYSA-N 1 2 379.489 2.917 50 30 GFEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccn1)c1ccccc1 ZINC000013161474 527672078 /nfs/dbraw/zinc/67/20/78/527672078.db2.gz XILHZLOMUXNNPF-LJQANCHMSA-N 1 2 388.427 2.947 50 30 GFEALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)C1 ZINC000006049459 570224619 /nfs/dbraw/zinc/22/46/19/570224619.db2.gz HIUVQLZUVGDGJU-ZIAGYGMSSA-N 1 2 389.521 2.958 50 30 GFEALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)C1 ZINC000006049459 570224621 /nfs/dbraw/zinc/22/46/21/570224621.db2.gz HIUVQLZUVGDGJU-ZIAGYGMSSA-N 1 2 389.521 2.958 50 30 GFEALO [NH2+]=C(NOS(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@H]1CSCCS1 ZINC000004324063 570367920 /nfs/dbraw/zinc/36/79/20/570367920.db2.gz JUZNYKUVVBXULG-SNVBAGLBSA-N 1 2 386.442 2.532 50 30 GFEALO COc1ccc(F)cc1C[NH+]1CCN(CC(=O)Nc2sccc2C#N)CC1 ZINC000022787628 570547321 /nfs/dbraw/zinc/54/73/21/570547321.db2.gz IGGDGYISSVQGPJ-UHFFFAOYSA-N 1 2 388.468 2.524 50 30 GFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3cc4c(c(Cl)c3)OCO4)CC2)cc1 ZINC000017843518 570717060 /nfs/dbraw/zinc/71/70/60/570717060.db2.gz CQXMHNHEMPKYFB-UHFFFAOYSA-N 1 2 383.835 2.898 50 30 GFEALO COc1cc(OC)cc([C@@H](NC(=O)c2ccc(C#N)cc2)c2[nH+]ccn2C)c1 ZINC000012507188 570822655 /nfs/dbraw/zinc/82/26/55/570822655.db2.gz VJWMUYQAIQTEFK-LJQANCHMSA-N 1 2 376.416 2.828 50 30 GFEALO C[N@@H+]1CCc2c(C#N)c(SCC(=O)N3CCCCC3)nc(N3CCCC3)c2C1 ZINC000013731179 210086668 /nfs/dbraw/zinc/08/66/68/210086668.db2.gz FPQYYNWTJJMISJ-UHFFFAOYSA-N 1 2 399.564 2.646 50 30 GFEALO C[N@H+]1CCc2c(C#N)c(SCC(=O)N3CCCCC3)nc(N3CCCC3)c2C1 ZINC000013731179 210086672 /nfs/dbraw/zinc/08/66/72/210086672.db2.gz FPQYYNWTJJMISJ-UHFFFAOYSA-N 1 2 399.564 2.646 50 30 GFEALO C=CCNC(=O)N1CC[NH+]([C@H](C(=O)N[C@@H](C)c2ccccc2)C2CCCC2)CC1 ZINC000036310460 518905030 /nfs/dbraw/zinc/90/50/30/518905030.db2.gz FQVQILUGTSCFMD-RXVVDRJESA-N 1 2 398.551 2.936 50 30 GFEALO C=CCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036254697 518926628 /nfs/dbraw/zinc/92/66/28/518926628.db2.gz ZDNBPRAJCACWEX-IBGZPJMESA-N 1 2 389.927 2.959 50 30 GFEALO C[C@@](C#N)(NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)C1CC1 ZINC000057480031 525737913 /nfs/dbraw/zinc/73/79/13/525737913.db2.gz PMCFJGVKYVFJHI-SFHVURJKSA-N 1 2 380.414 2.636 50 30 GFEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccn1)c1ccccc1 ZINC000013161471 527672039 /nfs/dbraw/zinc/67/20/39/527672039.db2.gz XILHZLOMUXNNPF-IBGZPJMESA-N 1 2 388.427 2.947 50 30 GFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)C[C@@H]3OC(=O)c4ccccc43)CC2)cc1 ZINC000024631580 570253122 /nfs/dbraw/zinc/25/31/22/570253122.db2.gz IQZHNHQFEJPBLO-FQEVSTJZSA-N 1 2 375.428 2.504 50 30 GFEALO Cc1ccc(C(=O)N=C(NCCc2c[nH]c[nH+]2)Nc2nc(C)cc(C)n2)cc1 ZINC000014730373 570857096 /nfs/dbraw/zinc/85/70/96/570857096.db2.gz IORXXXNFQQZYOU-UHFFFAOYSA-N 1 2 377.452 2.566 50 30 GFEALO Cc1ccc(C(=O)N=C(NCCc2c[nH+]c[nH]2)Nc2nc(C)cc(C)n2)cc1 ZINC000014730373 570857098 /nfs/dbraw/zinc/85/70/98/570857098.db2.gz IORXXXNFQQZYOU-UHFFFAOYSA-N 1 2 377.452 2.566 50 30 GFEALO COCC[NH+]=C1Nc2ccccc2N[C@]12CCCN(C(=O)c1ccc(C)nc1)C2 ZINC000097138508 570898796 /nfs/dbraw/zinc/89/87/96/570898796.db2.gz SXNHXKRYTXJMKM-QFIPXVFZSA-N 1 2 393.491 2.947 50 30 GFEALO N#Cc1cccc(C[NH+]2CCN(Cc3cc(=O)c4cccc(F)c4[nH]3)CC2)c1 ZINC000092062172 211213758 /nfs/dbraw/zinc/21/37/58/211213758.db2.gz CREJCVVIZSJFKS-UHFFFAOYSA-N 1 2 376.435 2.857 50 30 GFEALO N#Cc1cccc(CN2CC[NH+](Cc3cc(=O)c4cccc(F)c4[nH]3)CC2)c1 ZINC000092062172 211213762 /nfs/dbraw/zinc/21/37/62/211213762.db2.gz CREJCVVIZSJFKS-UHFFFAOYSA-N 1 2 376.435 2.857 50 30 GFEALO Cc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4cccc(C#N)c4)CC3)[nH]n2)o1 ZINC000091380840 211189235 /nfs/dbraw/zinc/18/92/35/211189235.db2.gz WRHPQWMOZDOXBT-UHFFFAOYSA-N 1 2 375.432 2.808 50 30 GFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)Cc3ccc(-n4cccn4)cc3)CC2)cc1 ZINC000040108590 210774255 /nfs/dbraw/zinc/77/42/55/210774255.db2.gz CKGCETWLZVGCQH-UHFFFAOYSA-N 1 2 385.471 2.631 50 30 GFEALO C=C(C)CNC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1cccc(Oc2ccccc2)c1 ZINC000011661129 570233852 /nfs/dbraw/zinc/23/38/52/570233852.db2.gz PJFUWQOZNUGAFG-OAQYLSRUSA-N 1 2 393.487 2.862 50 30 GFEALO C=C(C)CNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1cccc(Oc2ccccc2)c1 ZINC000011661129 570233853 /nfs/dbraw/zinc/23/38/53/570233853.db2.gz PJFUWQOZNUGAFG-OAQYLSRUSA-N 1 2 393.487 2.862 50 30 GFEALO CC(=O)NCc1ccc(C(=O)N/C(NC[C@H]2CCCO2)=[NH+]/c2ccccc2)cc1 ZINC000015828111 570268291 /nfs/dbraw/zinc/26/82/91/570268291.db2.gz IFWVPZCGFDOICP-HXUWFJFHSA-N 1 2 394.475 2.509 50 30 GFEALO CC(C)=CCN1CC[N@H+](Cc2ccc(C#CC(C)(C)O)s2)C[C@H]1CCO ZINC000036385764 519425878 /nfs/dbraw/zinc/42/58/78/519425878.db2.gz YRFKHNNDIGRURH-GOSISDBHSA-N 1 2 376.566 2.705 50 30 GFEALO CC(C)=CCN1CC[N@@H+](Cc2ccc(C#CC(C)(C)O)s2)C[C@H]1CCO ZINC000036385764 519425887 /nfs/dbraw/zinc/42/58/87/519425887.db2.gz YRFKHNNDIGRURH-GOSISDBHSA-N 1 2 376.566 2.705 50 30 GFEALO COc1ccc(C2CC(=O)C(=C(C)NCCc3c[nH]c[nH+]3)C(=O)C2)cc1OC ZINC000100432845 523882844 /nfs/dbraw/zinc/88/28/44/523882844.db2.gz OOGFBZBSCAPXIC-UHFFFAOYSA-N 1 2 383.448 2.549 50 30 GFEALO COc1ccc(C2CC(=O)C(=C(C)NCCc3c[nH+]c[nH]3)C(=O)C2)cc1OC ZINC000100432845 523882850 /nfs/dbraw/zinc/88/28/50/523882850.db2.gz OOGFBZBSCAPXIC-UHFFFAOYSA-N 1 2 383.448 2.549 50 30 GFEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccco1)c1ccccc1 ZINC000102877745 526950593 /nfs/dbraw/zinc/95/05/93/526950593.db2.gz BDMBZAHGGWKHPV-GHNGSUTGSA-N 1 2 377.400 2.988 50 30 GFEALO Cc1ccccc1NC(=NC(=O)c1cccc(F)c1)NCC[NH+]1CCOCC1 ZINC000046133627 570212212 /nfs/dbraw/zinc/21/22/12/570212212.db2.gz GSXBROMLJALGMZ-UHFFFAOYSA-N 1 2 384.455 2.664 50 30 GFEALO COc1cccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc(C)cc2)c1 ZINC000046134111 570212672 /nfs/dbraw/zinc/21/26/72/570212672.db2.gz FLUQUZSLUSFMNQ-UHFFFAOYSA-N 1 2 396.491 2.534 50 30 GFEALO C[N@@H+]1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)[C@H](c2ccccc2)C1 ZINC000071906056 570475375 /nfs/dbraw/zinc/47/53/75/570475375.db2.gz IJHQGNRNAFCRQP-SFHVURJKSA-N 1 2 375.881 2.889 50 30 GFEALO C[N@H+]1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)[C@H](c2ccccc2)C1 ZINC000071906056 570475379 /nfs/dbraw/zinc/47/53/79/570475379.db2.gz IJHQGNRNAFCRQP-SFHVURJKSA-N 1 2 375.881 2.889 50 30 GFEALO CN(C)c1ccc(C=[NH+]Nc2nn3cnnc3c3ccccc32)cc1[N+](=O)[O-] ZINC000006830337 570628760 /nfs/dbraw/zinc/62/87/60/570628760.db2.gz KDXQZHDFMNPDFN-VXLYETTFSA-N 1 2 376.380 2.698 50 30 GFEALO COC(=O)c1oc(CO[NH+]=C(N)c2ccc(OC(F)F)c(OC)c2)cc1C ZINC000059852724 522407908 /nfs/dbraw/zinc/40/79/08/522407908.db2.gz XHQCQBOXYIYYCR-UHFFFAOYSA-N 1 2 384.335 2.822 50 30 GFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccnc1 ZINC000095545589 526825101 /nfs/dbraw/zinc/82/51/01/526825101.db2.gz TXWPIJQKYSXLSG-QGZVFWFLSA-N 1 2 378.388 2.540 50 30 GFEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccnc1 ZINC000102528989 526950694 /nfs/dbraw/zinc/95/06/94/526950694.db2.gz JBFAFONVOREOOZ-GROYHEBESA-N 1 2 394.456 2.852 50 30 GFEALO Cc1ccc(NC(=NC(=O)c2ccc(F)cc2)NCC[NH+]2CCOCC2)cc1 ZINC000046134102 570212557 /nfs/dbraw/zinc/21/25/57/570212557.db2.gz SWYDOUFCSGQDTJ-UHFFFAOYSA-N 1 2 384.455 2.664 50 30 GFEALO COc1ccccc1OCC#CCNC(=O)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000090610330 570386204 /nfs/dbraw/zinc/38/62/04/570386204.db2.gz BLCMLIPKBATCCG-UHFFFAOYSA-N 1 2 375.428 2.752 50 30 GFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)/C=C/c3cnc4ccccc4n3)CC2)cc1 ZINC000012987292 221252984 /nfs/dbraw/zinc/25/29/84/221252984.db2.gz ZFDDMSHBOKVMPM-MDZDMXLPSA-N 1 2 383.455 2.859 50 30 GFEALO C#CC[N@H+]1CCCC[C@@H]1C(=O)N[C@@H]1CCOc2ccc(Br)cc21 ZINC000056209044 518272201 /nfs/dbraw/zinc/27/22/01/518272201.db2.gz MHVPASJNLKFXTQ-HZPDHXFCSA-N 1 2 377.282 2.877 50 30 GFEALO C#CC[N@@H+]1CCCC[C@@H]1C(=O)N[C@@H]1CCOc2ccc(Br)cc21 ZINC000056209044 518272206 /nfs/dbraw/zinc/27/22/06/518272206.db2.gz MHVPASJNLKFXTQ-HZPDHXFCSA-N 1 2 377.282 2.877 50 30 GFEALO C=CC[NH+]1CCN(C(=O)c2csc(-c3ccccc3OCCOC)n2)CC1 ZINC000034723278 518865158 /nfs/dbraw/zinc/86/51/58/518865158.db2.gz BGFCTRGKKBSBDC-UHFFFAOYSA-N 1 2 387.505 2.779 50 30 GFEALO COC(=O)c1cccc(C#Cc2cccc(NC(=O)NCCn3cc[nH+]c3)c2)c1 ZINC000048374927 570248732 /nfs/dbraw/zinc/24/87/32/570248732.db2.gz YAUQRIWHWGCQNH-UHFFFAOYSA-N 1 2 388.427 2.891 50 30 GFEALO N#CC1C(=O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=[NH+]C12CCCCC2 ZINC000006672946 570487591 /nfs/dbraw/zinc/48/75/91/570487591.db2.gz RSFDCLXPJAMAHM-QGZVFWFLSA-N 1 2 385.899 2.790 50 30 GFEALO N#Cc1ccc(S(=O)(=O)NCc2ccc(Cn3cc[nH+]c3)cc2)cc1Cl ZINC000069350202 222173002 /nfs/dbraw/zinc/17/30/02/222173002.db2.gz KEWBCQNHDLCZGK-UHFFFAOYSA-N 1 2 386.864 2.935 50 30 GFEALO OCCC#Cc1ccc(C[N@@H+]2CCN(Cc3cccs3)[C@@H](CCO)C2)cc1 ZINC000020539267 570283629 /nfs/dbraw/zinc/28/36/29/570283629.db2.gz WUSIPVTULJQXGU-NRFANRHFSA-N 1 2 384.545 2.551 50 30 GFEALO OCCC#Cc1ccc(C[N@H+]2CCN(Cc3cccs3)[C@@H](CCO)C2)cc1 ZINC000020539267 570283632 /nfs/dbraw/zinc/28/36/32/570283632.db2.gz WUSIPVTULJQXGU-NRFANRHFSA-N 1 2 384.545 2.551 50 30 GFEALO [NH2+]=C(NOS(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@@H]1CSCCS1 ZINC000004324062 220706295 /nfs/dbraw/zinc/70/62/95/220706295.db2.gz JUZNYKUVVBXULG-JTQLQIEISA-N 1 2 386.442 2.532 50 30 GFEALO CC[N@@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1)CC(=O)NC(C)C ZINC000008708667 221050988 /nfs/dbraw/zinc/05/09/88/221050988.db2.gz QLCSLDZZCIJQJB-UHFFFAOYSA-N 1 2 387.528 2.877 50 30 GFEALO CC[N@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1)CC(=O)NC(C)C ZINC000008708667 221050991 /nfs/dbraw/zinc/05/09/91/221050991.db2.gz QLCSLDZZCIJQJB-UHFFFAOYSA-N 1 2 387.528 2.877 50 30 GFEALO Cn1ncc2c1nc[nH+]c2SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000011677899 221120511 /nfs/dbraw/zinc/12/05/11/221120511.db2.gz WAWDQECQCOUHKI-UHFFFAOYSA-N 1 2 384.490 2.906 50 30 GFEALO Cc1cc(N2CCN([C@H](C)C(=O)Nc3ccc(C#N)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000012768568 221229038 /nfs/dbraw/zinc/22/90/38/221229038.db2.gz QSMJLPCXTIZYJD-QGZVFWFLSA-N 1 2 392.507 2.929 50 30 GFEALO CC(C)[C@](C)(C#N)NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000057480028 519828946 /nfs/dbraw/zinc/82/89/46/519828946.db2.gz KYJBDBCZUVTNBR-SFHVURJKSA-N 1 2 382.430 2.882 50 30 GFEALO COc1ccc(C[NH+]=C(Nc2ccccc2)S[C@@H]2CC(=O)N(C)C2=O)cc1 ZINC000100295661 524016937 /nfs/dbraw/zinc/01/69/37/524016937.db2.gz CLBLLAARXLHBNN-QGZVFWFLSA-N 1 2 383.473 2.963 50 30 GFEALO [NH2+]=C(NOC(=O)COc1ccc(Br)cc1Cl)c1cccnc1 ZINC000004682068 526809008 /nfs/dbraw/zinc/80/90/08/526809008.db2.gz GSNIOOJEJXLUAP-UHFFFAOYSA-N 1 2 384.617 2.740 50 30 GFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1 ZINC000019898733 526822874 /nfs/dbraw/zinc/82/28/74/526822874.db2.gz SCPDOKPHDWAKEY-LJQANCHMSA-N 1 2 396.443 2.580 50 30 GFEALO Cc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccccc2C)cc1 ZINC000046133635 570212173 /nfs/dbraw/zinc/21/21/73/570212173.db2.gz KMVWYCIUXCOTAF-UHFFFAOYSA-N 1 2 380.492 2.834 50 30 GFEALO COc1cc(OC)cc([C@@H](NC(=O)c2cccc(C#N)c2)c2[nH+]ccn2C)c1 ZINC000024022025 570342201 /nfs/dbraw/zinc/34/22/01/570342201.db2.gz KEGUSSUKVZFMFC-LJQANCHMSA-N 1 2 376.416 2.828 50 30 GFEALO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](Cc1[nH]cc[nH+]1)c1ccccc1 ZINC000012507532 221200352 /nfs/dbraw/zinc/20/03/52/221200352.db2.gz JDOLAZWJQGYRMG-IBGZPJMESA-N 1 2 389.459 2.619 50 30 GFEALO C[C@H](C(=O)Nc1cccc(C#N)c1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000016515465 136202022 /nfs/dbraw/zinc/20/20/22/136202022.db2.gz AWLWFRHRNPGOEN-OAHLLOKOSA-N 1 2 379.420 2.616 50 30 GFEALO C=C(C)CNC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000012051116 518606762 /nfs/dbraw/zinc/60/67/62/518606762.db2.gz ZPBRYLPZBICZCR-NRFANRHFSA-N 1 2 377.488 2.736 50 30 GFEALO C=C(C)CNC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000012051116 518606767 /nfs/dbraw/zinc/60/67/67/518606767.db2.gz ZPBRYLPZBICZCR-NRFANRHFSA-N 1 2 377.488 2.736 50 30 GFEALO Cc1cc(OCC(=O)ONC(=[NH2+])c2cccnc2)c(C)cc1Br ZINC000004833361 525367623 /nfs/dbraw/zinc/36/76/23/525367623.db2.gz LOHXBRBNOZLVEL-UHFFFAOYSA-N 1 2 378.226 2.703 50 30 GFEALO Cc1cc(OCCCC(=O)N(CCC#N)CC[NH+]2CCOCC2)ccc1Cl ZINC000058226903 525369196 /nfs/dbraw/zinc/36/91/96/525369196.db2.gz YKINIKXCFGIDEA-UHFFFAOYSA-N 1 2 393.915 2.882 50 30 GFEALO O=C1C[C@@H](SC(Nc2ccccc2)=[NH+]CCCO)C(=O)N1c1ccccc1 ZINC000005680868 527021152 /nfs/dbraw/zinc/02/11/52/527021152.db2.gz PNPXHMCSHUOFHK-QGZVFWFLSA-N 1 2 383.473 2.711 50 30 GFEALO Cc1ccc(C)c(NC(=NC(=O)c2ccccc2)NCC[NH+]2CCOCC2)c1 ZINC000046134045 570212608 /nfs/dbraw/zinc/21/26/08/570212608.db2.gz AWPKCTNZLPBZJV-UHFFFAOYSA-N 1 2 380.492 2.834 50 30 GFEALO C=CCN1CC[NH+](Cc2ccc(-c3nc(-c4ccncc4)cc(=O)[nH]3)cc2)CC1 ZINC000048501578 570964406 /nfs/dbraw/zinc/96/44/06/570964406.db2.gz HEUGZROVYOQVBT-UHFFFAOYSA-N 1 2 387.487 2.803 50 30 GFEALO C=CC[NH+]1CCN(Cc2ccc(-c3nc(-c4ccncc4)cc(=O)[nH]3)cc2)CC1 ZINC000048501578 570964410 /nfs/dbraw/zinc/96/44/10/570964410.db2.gz HEUGZROVYOQVBT-UHFFFAOYSA-N 1 2 387.487 2.803 50 30 GFEALO COc1cc(OC)cc([C@H](NC(=O)c2ccc(C#N)cc2)c2[nH+]ccn2C)c1 ZINC000012507189 221199596 /nfs/dbraw/zinc/19/95/96/221199596.db2.gz VJWMUYQAIQTEFK-IBGZPJMESA-N 1 2 376.416 2.828 50 30 GFEALO CCc1cc(C#N)ccc1NC(=O)c1cccc(C[N@@H+]2CCOC[C@@H]2CO)c1 ZINC000067643554 222151794 /nfs/dbraw/zinc/15/17/94/222151794.db2.gz PBSHDIAQMXTORW-FQEVSTJZSA-N 1 2 379.460 2.566 50 30 GFEALO CCc1cc(C#N)ccc1NC(=O)c1cccc(C[N@H+]2CCOC[C@@H]2CO)c1 ZINC000067643554 222151795 /nfs/dbraw/zinc/15/17/95/222151795.db2.gz PBSHDIAQMXTORW-FQEVSTJZSA-N 1 2 379.460 2.566 50 30 GFEALO COc1ccc(Br)cc1C[N@H+](C)CC(=O)N[C@](C)(C#N)C1CC1 ZINC000006609926 523497494 /nfs/dbraw/zinc/49/74/94/523497494.db2.gz QJSSTPYNCLEONO-QGZVFWFLSA-N 1 2 380.286 2.698 50 30 GFEALO COc1ccc(Br)cc1C[N@@H+](C)CC(=O)N[C@](C)(C#N)C1CC1 ZINC000006609926 523497503 /nfs/dbraw/zinc/49/75/03/523497503.db2.gz QJSSTPYNCLEONO-QGZVFWFLSA-N 1 2 380.286 2.698 50 30 GFEALO C=CCNC(=O)C[NH+]1CCN(c2nc(-c3ccccc3)nc3ccccc32)CC1 ZINC000008878929 526540785 /nfs/dbraw/zinc/54/07/85/526540785.db2.gz XLFNUFRBMIJUSP-UHFFFAOYSA-N 1 2 387.487 2.721 50 30 GFEALO O=C1/C(=N\NC(=S)Nc2ccc(F)cc2)c2ccccc2N1C[NH+]1CCCC1 ZINC000095471736 526947757 /nfs/dbraw/zinc/94/77/57/526947757.db2.gz UPIYVBCHFJRYRP-NKFKGCMQSA-N 1 2 397.479 2.916 50 30 GFEALO O=C1/C(=N/NC(=S)Nc2ccc(F)cc2)c2ccccc2N1C[NH+]1CCCC1 ZINC000020390484 526948463 /nfs/dbraw/zinc/94/84/63/526948463.db2.gz UPIYVBCHFJRYRP-PTGBLXJZSA-N 1 2 397.479 2.916 50 30 GFEALO COc1ccc(C[N@H+](C)CC(=O)Nc2oc(C)c(C)c2C#N)c(OC)c1OC ZINC000024870337 570320542 /nfs/dbraw/zinc/32/05/42/570320542.db2.gz YIMCBYCHNZEZAC-UHFFFAOYSA-N 1 2 387.436 2.864 50 30 GFEALO COc1ccc(C[N@@H+](C)CC(=O)Nc2oc(C)c(C)c2C#N)c(OC)c1OC ZINC000024870337 570320544 /nfs/dbraw/zinc/32/05/44/570320544.db2.gz YIMCBYCHNZEZAC-UHFFFAOYSA-N 1 2 387.436 2.864 50 30 GFEALO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](Cc1[nH]cc[nH+]1)c1ccccc1 ZINC000012507534 221199738 /nfs/dbraw/zinc/19/97/38/221199738.db2.gz JDOLAZWJQGYRMG-LJQANCHMSA-N 1 2 389.459 2.619 50 30 GFEALO C[C@@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)c1cccc(-c2[nH]cc[nH+]2)c1 ZINC000082092882 136173466 /nfs/dbraw/zinc/17/34/66/136173466.db2.gz DRSZZZWWOQDPFM-OAHLLOKOSA-N 1 2 385.427 2.826 50 30 GFEALO C[C@@H](C(=O)Nc1cccc(C#N)c1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000016515469 136202126 /nfs/dbraw/zinc/20/21/26/136202126.db2.gz AWLWFRHRNPGOEN-HNNXBMFYSA-N 1 2 379.420 2.616 50 30 GFEALO Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC[C@H](c2[nH+]ccn2CC2CCC2)C1 ZINC000095497224 222331501 /nfs/dbraw/zinc/33/15/01/222331501.db2.gz PHRQOGODXVXCAB-INIZCTEOSA-N 1 2 379.464 2.984 50 30 GFEALO COc1ccc(Br)cc1C[N@H+](C)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000006609930 523495913 /nfs/dbraw/zinc/49/59/13/523495913.db2.gz QJSSTPYNCLEONO-KRWDZBQOSA-N 1 2 380.286 2.698 50 30 GFEALO COc1ccc(Br)cc1C[N@@H+](C)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000006609930 523495923 /nfs/dbraw/zinc/49/59/23/523495923.db2.gz QJSSTPYNCLEONO-KRWDZBQOSA-N 1 2 380.286 2.698 50 30 GFEALO COc1ccc(N2C(=O)C[C@H]([NH+]3CCC(C#N)(c4ccccc4)CC3)C2=O)cc1 ZINC000100637712 524392389 /nfs/dbraw/zinc/39/23/89/524392389.db2.gz BEYDHXVAAIMSLW-FQEVSTJZSA-N 1 2 389.455 2.884 50 30 GFEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccnc1)c1ccccc1 ZINC000018210222 527671699 /nfs/dbraw/zinc/67/16/99/527671699.db2.gz CASFAWHMFGSPEU-IBGZPJMESA-N 1 2 388.427 2.947 50 30 GFEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccncc1)c1ccccc1 ZINC000005593804 527672069 /nfs/dbraw/zinc/67/20/69/527672069.db2.gz BREFTWZJXHHXMI-LJQANCHMSA-N 1 2 388.427 2.947 50 30 GFEALO CCNC(=S)[NH+]=C(NCCc1ccc(OC)cc1)Nc1nc(C)cc(C)n1 ZINC000002860425 570311044 /nfs/dbraw/zinc/31/10/44/570311044.db2.gz 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C[C@H](CNc1oc(-c2ccc(Br)o2)nc1C#N)[NH+]1CCOCC1 ZINC000032594182 570678651 /nfs/dbraw/zinc/67/86/51/570678651.db2.gz YCINYHISSWEIDM-SNVBAGLBSA-N 1 2 381.230 2.701 50 30 GFEALO C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000032665115 570731094 /nfs/dbraw/zinc/73/10/94/570731094.db2.gz MUCGHWCMDIGKJB-INIZCTEOSA-N 1 2 393.447 2.611 50 30 GFEALO C=CCN1CC[C@]2(C[N@@H+](Cc3ccc4ccccc4n3)CCN2C)CCC1=O ZINC000091626363 570984129 /nfs/dbraw/zinc/98/41/29/570984129.db2.gz CNHJWELNFPEPDZ-QHCPKHFHSA-N 1 2 378.520 2.920 50 30 GFEALO C=CCN1CC[C@]2(C[N@H+](Cc3ccc4ccccc4n3)CCN2C)CCC1=O ZINC000091626363 570984131 /nfs/dbraw/zinc/98/41/31/570984131.db2.gz CNHJWELNFPEPDZ-QHCPKHFHSA-N 1 2 378.520 2.920 50 30 GFEALO CCC[N@H+](CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)N[C@](C)(C#N)C1CC1 ZINC000011463354 221116216 /nfs/dbraw/zinc/11/62/16/221116216.db2.gz DIFJJUDWSHRUHS-LJQANCHMSA-N 1 2 396.413 2.563 50 30 GFEALO CCC[N@@H+](CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)N[C@](C)(C#N)C1CC1 ZINC000011463354 221116220 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206013356 /nfs/dbraw/zinc/01/33/56/206013356.db2.gz DCOMOIWMVGCIAI-UHFFFAOYSA-N 1 2 398.438 2.740 50 30 GFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccncc1 ZINC000085396762 526823918 /nfs/dbraw/zinc/82/39/18/526823918.db2.gz ZJFAFZRLJSZJIN-KRWDZBQOSA-N 1 2 378.388 2.540 50 30 GFEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccco1)c1ccccc1 ZINC000102877749 526951727 /nfs/dbraw/zinc/95/17/27/526951727.db2.gz BDMBZAHGGWKHPV-SELCWUDQSA-N 1 2 377.400 2.988 50 30 GFEALO C=CCNc1nc(N2CCN(c3nc(C)cc(C)n3)CC2)[nH+]c2ccccc21 ZINC000041150817 570922286 /nfs/dbraw/zinc/92/22/86/570922286.db2.gz MMXKSMPAOJCODR-UHFFFAOYSA-N 1 2 375.480 2.961 50 30 GFEALO C=CCN1CC[NH+](Cc2ccc(-c3nc(-c4cccnc4)cc(=O)[nH]3)cc2)CC1 ZINC000048156054 570964757 /nfs/dbraw/zinc/96/47/57/570964757.db2.gz SOEGFDSMYNATMV-UHFFFAOYSA-N 1 2 387.487 2.803 50 30 GFEALO CC(C)CC(=O)N1CC[NH+](CCC(=O)Nc2sc3c(c2C#N)CCC3)CC1 ZINC000012779427 571032674 /nfs/dbraw/zinc/03/26/74/571032674.db2.gz VGKJRTHOWHGOSC-UHFFFAOYSA-N 1 2 388.537 2.627 50 30 GFEALO C[C@H](C(=O)Nc1cccc2ncccc21)[NH+]1CCN(c2cc(C#N)ccn2)CC1 ZINC000012972597 204470695 /nfs/dbraw/zinc/47/06/95/204470695.db2.gz PJPREOJWUOKGQO-MRXNPFEDSA-N 1 2 386.459 2.651 50 30 GFEALO Cc1cc(N2CCN(C(=O)COc3ccc(C#N)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000012753553 136200598 /nfs/dbraw/zinc/20/05/98/136200598.db2.gz RUSQUADWDXLSPQ-UHFFFAOYSA-N 1 2 379.464 2.508 50 30 GFEALO COC(=O)CCC(=O)C1=C(NCCc2[nH]c3ccccc3[nH+]2)CC(C)(C)CC1=O ZINC000100168091 522939008 /nfs/dbraw/zinc/93/90/08/522939008.db2.gz ZNRQRYCEHHEWKV-UHFFFAOYSA-N 1 2 397.475 2.861 50 30 GFEALO Cc1cc(=N)n(C(Nc2ccc(F)c(Cl)c2)=[NH+]CCN2CCOCC2)s1 ZINC000020343922 526097566 /nfs/dbraw/zinc/09/75/66/526097566.db2.gz PELJTBRTZLSLST-UHFFFAOYSA-N 1 2 397.907 2.778 50 30 GFEALO N#CC1(NC(=O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)CCCC1 ZINC000057449376 526433635 /nfs/dbraw/zinc/43/36/35/526433635.db2.gz RCROXZGYXLBAGQ-UHFFFAOYSA-N 1 2 380.414 2.780 50 30 GFEALO C[N@@H+]1CCc2c(sc3ncn4nc(CO/N=C/c5ccccc5)nc4c23)C1 ZINC000020548331 570267649 /nfs/dbraw/zinc/26/76/49/570267649.db2.gz MDAOEDSDIPSUDZ-ZVBGSRNCSA-N 1 2 378.461 2.878 50 30 GFEALO C[N@H+]1CCc2c(sc3ncn4nc(CO/N=C/c5ccccc5)nc4c23)C1 ZINC000020548331 570267650 /nfs/dbraw/zinc/26/76/50/570267650.db2.gz MDAOEDSDIPSUDZ-ZVBGSRNCSA-N 1 2 378.461 2.878 50 30 GFEALO COc1ccc(OC)c(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)c1 ZINC000012526705 570831296 /nfs/dbraw/zinc/83/12/96/570831296.db2.gz PTKJLADPWXDJNO-UHFFFAOYSA-N 1 2 382.420 2.806 50 30 GFEALO CN(C(=O)C[N@@H+]1CCCN(C(=O)c2ccsc2)CC1)C1(C#N)CCCCC1 ZINC000054362109 523818240 /nfs/dbraw/zinc/81/82/40/523818240.db2.gz RKUDBYXHLLKMLP-UHFFFAOYSA-N 1 2 388.537 2.581 50 30 GFEALO CN(C(=O)C[N@H+]1CCCN(C(=O)c2ccsc2)CC1)C1(C#N)CCCCC1 ZINC000054362109 523818243 /nfs/dbraw/zinc/81/82/43/523818243.db2.gz RKUDBYXHLLKMLP-UHFFFAOYSA-N 1 2 388.537 2.581 50 30 GFEALO NC(=[NH+]OCC(=O)N1CCc2sccc2C1)c1cccc(C(F)(F)F)c1 ZINC000054181981 526805557 /nfs/dbraw/zinc/80/55/57/526805557.db2.gz NFSOKURWBCFWKQ-UHFFFAOYSA-N 1 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ZINC000036310462 518904418 /nfs/dbraw/zinc/90/44/18/518904418.db2.gz FQVQILUGTSCFMD-NQIIRXRSSA-N 1 2 398.551 2.936 50 30 GFEALO CCc1ccc(NC(=NC(=O)c2ccccc2)NCC[NH+]2CCOCC2)cc1 ZINC000046140742 570212954 /nfs/dbraw/zinc/21/29/54/570212954.db2.gz IYIIELRPJPACBZ-UHFFFAOYSA-N 1 2 380.492 2.779 50 30 GFEALO CCc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc(F)cc2)cc1 ZINC000046134888 570213072 /nfs/dbraw/zinc/21/30/72/570213072.db2.gz OKURQOIMLBLVCF-UHFFFAOYSA-N 1 2 398.482 2.918 50 30 GFEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CC[NH+](C)CC3)C2=O)cc1 ZINC000023078070 570902027 /nfs/dbraw/zinc/90/20/27/570902027.db2.gz WEOVGIMYDOAKFM-MOSHPQCFSA-N 1 2 380.444 2.764 50 30 GFEALO CC[C@H]1CCc2c(C#N)c(NC(=O)C[NH+]3CCC4(CC3)OCCO4)sc2C1 ZINC000006726187 204195339 /nfs/dbraw/zinc/19/53/39/204195339.db2.gz VFMNGODKPYBFBJ-AWEZNQCLSA-N 1 2 389.521 2.912 50 30 GFEALO C[C@H](CC#N)Sc1ccccc1NC(=O)C[NH+]1CCC2(CC1)OCCO2 ZINC000095953642 526218929 /nfs/dbraw/zinc/21/89/29/526218929.db2.gz DZTFNYXWDXOFLV-OAHLLOKOSA-N 1 2 375.494 2.858 50 30 GFEALO [NH2+]=C(NOC(=O)COc1ccc(Cl)cc1Br)c1ccncc1 ZINC000004672969 526803482 /nfs/dbraw/zinc/80/34/82/526803482.db2.gz PXRBMNDZTTZAKG-UHFFFAOYSA-N 1 2 384.617 2.740 50 30 GFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1 ZINC000019898735 526824796 /nfs/dbraw/zinc/82/47/96/526824796.db2.gz SCPDOKPHDWAKEY-IBGZPJMESA-N 1 2 396.443 2.580 50 30 GFEALO CC[N@H+](CC(=O)Nc1ccc(OC)cc1)[C@@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000015351423 570899523 /nfs/dbraw/zinc/89/95/23/570899523.db2.gz OXRRAHVDHVOGHA-HNNXBMFYSA-N 1 2 380.448 2.854 50 30 GFEALO CC[N@@H+](CC(=O)Nc1ccc(OC)cc1)[C@@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000015351423 570899527 /nfs/dbraw/zinc/89/95/27/570899527.db2.gz OXRRAHVDHVOGHA-HNNXBMFYSA-N 1 2 380.448 2.854 50 30 GFEALO Cc1cc(C)c(C#N)c(N2CCC(c3nnc(C[NH+]4CCCC4)n3C)CC2)n1 ZINC000077385792 136172038 /nfs/dbraw/zinc/17/20/38/136172038.db2.gz NLQILHFDCGOLNK-UHFFFAOYSA-N 1 2 379.512 2.678 50 30 GFEALO C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(C[NH+]2CCOCC2)c1=O ZINC000014951680 518652857 /nfs/dbraw/zinc/65/28/57/518652857.db2.gz FVOVOGWHRAQLRA-UHFFFAOYSA-N 1 2 378.856 2.603 50 30 GFEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccnc1 ZINC000102528997 526951095 /nfs/dbraw/zinc/95/10/95/526951095.db2.gz JBFAFONVOREOOZ-HVESIFNPSA-N 1 2 394.456 2.852 50 30 GFEALO CC(C)c1nc(N2CC[NH+](CC(=O)N3CCCCC3)CC2)c(C#N)c2c1CCC2 ZINC000006760048 204201124 /nfs/dbraw/zinc/20/11/24/204201124.db2.gz PWJXLWVEMKHROW-UHFFFAOYSA-N 1 2 395.551 2.700 50 30 GFEALO Cc1noc(-c2ccc(C(=O)N3CC[NH+](Cc4ccc(C#N)cc4)CC3)cc2)n1 ZINC000040050191 205047835 /nfs/dbraw/zinc/04/78/35/205047835.db2.gz LWFZLZZZNVQJLL-UHFFFAOYSA-N 1 2 387.443 2.875 50 30 GFEALO COC(=O)c1cc(C#N)c(=O)n(Cc2cn3cc(Cl)cc(Cl)c3[nH+]2)c1 ZINC000058202000 205169204 /nfs/dbraw/zinc/16/92/04/205169204.db2.gz RAGQOGAIATYMRO-UHFFFAOYSA-N 1 2 377.187 2.509 50 30 GFEALO CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=[NH+]CCCn1cc[nH+]c1 ZINC000002742020 521325326 /nfs/dbraw/zinc/32/53/26/521325326.db2.gz XPBFJGBHYCRICO-DEDYPNTBSA-N 1 2 382.424 2.732 50 30 GFEALO Cc1cc(OCC(=O)ONC(=[NH2+])c2cccnc2)cc(C)c1Br ZINC000004200252 525368113 /nfs/dbraw/zinc/36/81/13/525368113.db2.gz AWKSEEUNJXTSBU-UHFFFAOYSA-N 1 2 378.226 2.703 50 30 GFEALO N#CCCN(C(=O)CN1CC[NH+](Cc2ccco2)CC1)c1cccc(Cl)c1 ZINC000022810793 526449191 /nfs/dbraw/zinc/44/91/91/526449191.db2.gz NNDJBEKNAAQBFB-UHFFFAOYSA-N 1 2 386.883 2.997 50 30 GFEALO Cc1cccc(NC(=NC(=O)c2ccc(F)cc2)NCC[NH+]2CCOCC2)c1 ZINC000046134174 570212735 /nfs/dbraw/zinc/21/27/35/570212735.db2.gz NXAIGGTZQZEDSH-UHFFFAOYSA-N 1 2 384.455 2.664 50 30 GFEALO C[C@@H](CNc1oc(-c2ccc(Br)o2)nc1C#N)[NH+]1CCOCC1 ZINC000032594181 570678626 /nfs/dbraw/zinc/67/86/26/570678626.db2.gz YCINYHISSWEIDM-JTQLQIEISA-N 1 2 381.230 2.701 50 30 GFEALO N#Cc1cccc(-n2cc[nH+]c2-c2ccc(OCC(=O)N3CCOCC3)cc2)c1 ZINC000082138984 205388241 /nfs/dbraw/zinc/38/82/41/205388241.db2.gz ZJFXIGGZQCJPOK-UHFFFAOYSA-N 1 2 388.427 2.649 50 30 GFEALO N#Cc1ccccc1S(=O)(=O)N1CC[NH+](Cc2cccc3cccnc32)CC1 ZINC000024333740 570511407 /nfs/dbraw/zinc/51/14/07/570511407.db2.gz UFNDISZYFFVCMC-UHFFFAOYSA-N 1 2 392.484 2.613 50 30 GFEALO CCOC(=O)c1c(C)oc2c1/C(=C/NN1CC[NH+](C)CC1)C(=O)c1ccccc1-2 ZINC000000956789 570738378 /nfs/dbraw/zinc/73/83/78/570738378.db2.gz NILJWOFUNCAIEK-LGMDPLHJSA-N 1 2 395.459 2.721 50 30 GFEALO COc1cc(C)ccc1OCC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000023436895 207277848 /nfs/dbraw/zinc/27/78/48/207277848.db2.gz RWEGVQCGYOERLX-UHFFFAOYSA-N 1 2 379.460 2.599 50 30 GFEALO N#Cc1ccc(C[NH+]2CCC(NS(=O)(=O)c3cccs3)CC2)c(F)c1 ZINC000025067133 207300409 /nfs/dbraw/zinc/30/04/09/207300409.db2.gz WHCKQZWWCSZOCY-UHFFFAOYSA-N 1 2 379.482 2.702 50 30 GFEALO C[C@H](CCNC(=O)c1cccc(-c2cc(C#N)ccc2O)c1)[NH+]1CCOCC1 ZINC000426515523 533938349 /nfs/dbraw/zinc/93/83/49/533938349.db2.gz LMAXBNVKPOHELE-MRXNPFEDSA-N 1 2 379.460 2.771 50 30 GFEALO [NH2+]=C(NOC(=O)COc1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000005092944 526809437 /nfs/dbraw/zinc/80/94/37/526809437.db2.gz UWFKNJPDQFDVCE-UHFFFAOYSA-N 1 2 394.181 2.600 50 30 GFEALO CCc1cccc(NC(=NC(=O)c2cccc(F)c2)NCC[NH+]2CCOCC2)c1 ZINC000046134300 570212442 /nfs/dbraw/zinc/21/24/42/570212442.db2.gz YKBXYHYNCZSWRJ-UHFFFAOYSA-N 1 2 398.482 2.918 50 30 GFEALO Cc1c(C[N@@H+]2CCn3nc([C@H](O)Cc4ccccc4)cc3C2)cc(C#N)n1C ZINC000221260461 570342631 /nfs/dbraw/zinc/34/26/31/570342631.db2.gz CLYZKVDNYFVNCA-JOCHJYFZSA-N 1 2 375.476 2.694 50 30 GFEALO Cc1c(C[N@H+]2CCn3nc([C@H](O)Cc4ccccc4)cc3C2)cc(C#N)n1C ZINC000221260461 570342635 /nfs/dbraw/zinc/34/26/35/570342635.db2.gz CLYZKVDNYFVNCA-JOCHJYFZSA-N 1 2 375.476 2.694 50 30 GFEALO N#Cc1ccc(NCC(=O)NCc2cn3cc(Br)ccc3[nH+]2)cc1 ZINC000064737694 570529561 /nfs/dbraw/zinc/52/95/61/570529561.db2.gz LYOWCCUZFHBMIP-UHFFFAOYSA-N 1 2 384.237 2.697 50 30 GFEALO C=C(C)COc1ccc2c(C)c(CC(=O)N3CCc4[nH]c[nH+]c4C3)c(=O)oc2c1 ZINC000013551681 518614891 /nfs/dbraw/zinc/61/48/91/518614891.db2.gz IFUKRSQCCVFBKL-UHFFFAOYSA-N 1 2 393.443 2.907 50 30 GFEALO C=C(C)COc1ccc2c(C)c(CC(=O)N3CCc4[nH+]c[nH]c4C3)c(=O)oc2c1 ZINC000013551681 518614898 /nfs/dbraw/zinc/61/48/98/518614898.db2.gz IFUKRSQCCVFBKL-UHFFFAOYSA-N 1 2 393.443 2.907 50 30 GFEALO C=CCNC(=O)N1CC[NH+]([C@@H](C(=O)N[C@H](C)c2ccccc2)C2CCCC2)CC1 ZINC000036310458 518905341 /nfs/dbraw/zinc/90/53/41/518905341.db2.gz FQVQILUGTSCFMD-WIYYLYMNSA-N 1 2 398.551 2.936 50 30 GFEALO CCc1ccccc1NC(=NC(=O)c1ccccc1)NCC[NH+]1CCOCC1 ZINC000046134438 521850588 /nfs/dbraw/zinc/85/05/88/521850588.db2.gz SYRYMGXFRCAZGP-UHFFFAOYSA-N 1 2 380.492 2.779 50 30 GFEALO C[NH+]=C(Nc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000017136179 523671155 /nfs/dbraw/zinc/67/11/55/523671155.db2.gz OSDYIWFZKNEIDO-INIZCTEOSA-N 1 2 383.429 2.688 50 30 GFEALO CCc1ccc(OCC(=O)ONC(=[NH2+])c2cccnc2)c(Br)c1 ZINC000004178313 570361154 /nfs/dbraw/zinc/36/11/54/570361154.db2.gz JVWRDBJGOSVPHZ-UHFFFAOYSA-N 1 2 378.226 2.649 50 30 GFEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccnc1)c1ccccc1 ZINC000104189189 570897044 /nfs/dbraw/zinc/89/70/44/570897044.db2.gz YMYHXLPRNGVXEV-LFVOPCPISA-N 1 2 388.427 2.790 50 30 GFEALO C#CC[N@@H+](CC(=O)Nc1cccc(C(=O)NCC)c1)[C@H]1CCc2ccccc21 ZINC000052845839 570950855 /nfs/dbraw/zinc/95/08/55/570950855.db2.gz RVKXPMMGCXRPLG-NRFANRHFSA-N 1 2 375.472 2.998 50 30 GFEALO C#CC[N@H+](CC(=O)Nc1cccc(C(=O)NCC)c1)[C@H]1CCc2ccccc21 ZINC000052845839 570950856 /nfs/dbraw/zinc/95/08/56/570950856.db2.gz RVKXPMMGCXRPLG-NRFANRHFSA-N 1 2 375.472 2.998 50 30 GFEALO C=CCOc1cccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000020652965 519053283 /nfs/dbraw/zinc/05/32/83/519053283.db2.gz VIIBZRZNHCOKNC-UHFFFAOYSA-N 1 2 380.444 2.938 50 30 GFEALO COc1ccc(C[N@H+](C)CC(=O)N(C)C2(C#N)CCCCC2)c(OC)c1OC ZINC000014920162 524002229 /nfs/dbraw/zinc/00/22/29/524002229.db2.gz PFIDIZSJTNQWCR-UHFFFAOYSA-N 1 2 389.496 2.829 50 30 GFEALO COc1ccc(C[N@@H+](C)CC(=O)N(C)C2(C#N)CCCCC2)c(OC)c1OC ZINC000014920162 524002232 /nfs/dbraw/zinc/00/22/32/524002232.db2.gz PFIDIZSJTNQWCR-UHFFFAOYSA-N 1 2 389.496 2.829 50 30 GFEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccn1)c1ccccc1 ZINC000102804730 526951218 /nfs/dbraw/zinc/95/12/18/526951218.db2.gz MJJDQJSDCTVEEK-LFVOPCPISA-N 1 2 388.427 2.790 50 30 GFEALO NC(=[NH2+])NS(=O)(=O)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 ZINC000005513194 551097750 /nfs/dbraw/zinc/09/77/50/551097750.db2.gz OLWLDZPNUDXNPP-FBCYGCLPSA-N 1 2 387.248 2.621 50 30 GFEALO COc1ccc(N2CCN(C3=[NH+]C4(CCCCC4)C(C#N)C(=O)N3)CC2)cc1 ZINC000018222637 207096339 /nfs/dbraw/zinc/09/63/39/207096339.db2.gz ZIISMODHKSYFGB-SFHVURJKSA-N 1 2 381.480 2.986 50 30 GFEALO C=CCNC(=O)[C@H](C)[N@@H+]1CCOc2c(O)cc(-c3ccc(Cl)cn3)cc2C1 ZINC000067908714 518923560 /nfs/dbraw/zinc/92/35/60/518923560.db2.gz QJLXQAGULSKGIM-ZDUSSCGKSA-N 1 2 387.867 2.993 50 30 GFEALO C=CCNC(=O)[C@H](C)[N@H+]1CCOc2c(O)cc(-c3ccc(Cl)cn3)cc2C1 ZINC000067908714 518923565 /nfs/dbraw/zinc/92/35/65/518923565.db2.gz QJLXQAGULSKGIM-ZDUSSCGKSA-N 1 2 387.867 2.993 50 30 GFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1 ZINC000102728348 526951146 /nfs/dbraw/zinc/95/11/46/526951146.db2.gz JPCUPNHEFWDPNB-GHNGSUTGSA-N 1 2 377.400 2.988 50 30 GFEALO CCOc1ccc(NC(=NC(=O)c2ccccc2)NCC[NH+]2CCOCC2)cc1 ZINC000046133522 570212083 /nfs/dbraw/zinc/21/20/83/570212083.db2.gz LJCIXSLSVGZYHO-UHFFFAOYSA-N 1 2 396.491 2.615 50 30 GFEALO CCCCOc1ccc(NC(=S)N(CCC#N)N2CC[NH+](C)CC2)cc1 ZINC000071767063 570652397 /nfs/dbraw/zinc/65/23/97/570652397.db2.gz NGLNFZBTMMESSE-UHFFFAOYSA-N 1 2 375.542 2.940 50 30 GFEALO N#Cc1ccccc1C[NH+]1CCC2(CC1)c1[nH]cnc1CCN2C(=O)C1CCC1 ZINC000095520774 208218735 /nfs/dbraw/zinc/21/87/35/208218735.db2.gz VYXIAGACVPDULQ-UHFFFAOYSA-N 1 2 389.503 2.957 50 30 GFEALO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCN(Cc3cccs3)[C@H](CCO)C2)cc1 ZINC000039466582 209093562 /nfs/dbraw/zinc/09/35/62/209093562.db2.gz BIEUQUIBKMKDGQ-OAQYLSRUSA-N 1 2 398.572 2.939 50 30 GFEALO CC(C)(O)C#Cc1ccc(C[N@H+]2CCN(Cc3cccs3)[C@H](CCO)C2)cc1 ZINC000039466582 209093565 /nfs/dbraw/zinc/09/35/65/209093565.db2.gz BIEUQUIBKMKDGQ-OAQYLSRUSA-N 1 2 398.572 2.939 50 30 GFEALO Cc1cc(C)nc(NC(=NC(=O)c2cccc(Cl)c2)NCCc2c[nH]c[nH+]2)n1 ZINC000013284149 524576676 /nfs/dbraw/zinc/57/66/76/524576676.db2.gz RYDDSRVSJUCIEH-UHFFFAOYSA-N 1 2 397.870 2.911 50 30 GFEALO Cc1cc(C)nc(NC(=NC(=O)c2cccc(Cl)c2)NCCc2c[nH+]c[nH]2)n1 ZINC000013284149 524576688 /nfs/dbraw/zinc/57/66/88/524576688.db2.gz RYDDSRVSJUCIEH-UHFFFAOYSA-N 1 2 397.870 2.911 50 30 GFEALO O=C(C1=C(O)C(=O)N(CCc2c[nH+]c[nH]2)[C@@H]1c1ccccn1)c1ccc(F)cc1 ZINC000004626069 526268463 /nfs/dbraw/zinc/26/84/63/526268463.db2.gz KQJDYICZPVIYSL-GOSISDBHSA-N 1 2 392.390 2.765 50 30 GFEALO O=C(C1=C(O)C(=O)N(CCc2c[nH]c[nH+]2)[C@@H]1c1ccccn1)c1ccc(F)cc1 ZINC000004626069 526268467 /nfs/dbraw/zinc/26/84/67/526268467.db2.gz KQJDYICZPVIYSL-GOSISDBHSA-N 1 2 392.390 2.765 50 30 GFEALO C[C@H](C(=O)NC1(C#N)CCCCC1)[N@H+](C)CC(=O)Nc1ccc(Cl)cc1 ZINC000012936792 570312172 /nfs/dbraw/zinc/31/21/72/570312172.db2.gz JVAKXVSQMRSYON-CQSZACIVSA-N 1 2 376.888 2.941 50 30 GFEALO C[C@H](C(=O)NC1(C#N)CCCCC1)[N@@H+](C)CC(=O)Nc1ccc(Cl)cc1 ZINC000012936792 570312173 /nfs/dbraw/zinc/31/21/73/570312173.db2.gz JVAKXVSQMRSYON-CQSZACIVSA-N 1 2 376.888 2.941 50 30 GFEALO C[C@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)c1cccc(-c2[nH]cc[nH+]2)c1 ZINC000082092884 136173487 /nfs/dbraw/zinc/17/34/87/136173487.db2.gz DRSZZZWWOQDPFM-HNNXBMFYSA-N 1 2 385.427 2.826 50 30 GFEALO C=CCN(CC=C)C(=O)C[NH+]1CCN(Cc2ccc(Br)s2)CC1 ZINC000022781819 518763633 /nfs/dbraw/zinc/76/36/33/518763633.db2.gz GLDYVHKYSWUXIU-UHFFFAOYSA-N 1 2 398.370 2.829 50 30 GFEALO C=CCc1cccc2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)oc21 ZINC000000860509 519142468 /nfs/dbraw/zinc/14/24/68/519142468.db2.gz UIVRJPVTBWVQPA-UHFFFAOYSA-N 1 2 375.428 2.879 50 30 GFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccco1)c1ccccc1 ZINC000000905022 527671312 /nfs/dbraw/zinc/67/13/12/527671312.db2.gz RTPFMMFHIGQNRY-LJQANCHMSA-N 1 2 396.443 2.580 50 30 GFEALO Cc1cc(C)cc(NC(=NC(=O)c2cccc(F)c2)NCC[NH+]2CCOCC2)c1 ZINC000046134561 570212515 /nfs/dbraw/zinc/21/25/15/570212515.db2.gz FSOBFXJHXBRBEF-UHFFFAOYSA-N 1 2 398.482 2.973 50 30 GFEALO Cc1cccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc(F)cc2)c1 ZINC000046134860 570213046 /nfs/dbraw/zinc/21/30/46/570213046.db2.gz AZHCHLINAMVNPW-UHFFFAOYSA-N 1 2 384.455 2.664 50 30 GFEALO C=C(C)CN(CC)C(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccc2ccccc2c1 ZINC000015077160 570246855 /nfs/dbraw/zinc/24/68/55/570246855.db2.gz YPCLPQLVZMGKOR-NRFANRHFSA-N 1 2 379.504 2.955 50 30 GFEALO C=C(C)CN(CC)C(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc2ccccc2c1 ZINC000015077160 570246856 /nfs/dbraw/zinc/24/68/56/570246856.db2.gz YPCLPQLVZMGKOR-NRFANRHFSA-N 1 2 379.504 2.955 50 30 GFEALO CC(=O)C(C(C)=O)=C(N)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019787613 207160416 /nfs/dbraw/zinc/16/04/16/207160416.db2.gz QMVZIYAOAUYUEW-UHFFFAOYSA-N 1 2 377.488 2.742 50 30 GFEALO N#Cc1ccc(C[NH+]2CCN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2)cc1 ZINC000023763663 207282587 /nfs/dbraw/zinc/28/25/87/207282587.db2.gz WXTNVRILWCCCAU-UHFFFAOYSA-N 1 2 393.512 2.993 50 30 GFEALO C=CCc1ccc(OC[C@@H](O)C[NH+]2CCN(Cc3ccccc3)CC2)c(OC)c1 ZINC000019790701 519139853 /nfs/dbraw/zinc/13/98/53/519139853.db2.gz IQVQDYRAPICAQE-QFIPXVFZSA-N 1 2 396.531 2.981 50 30 GFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccco1)c1ccccc1 ZINC000000905016 527670740 /nfs/dbraw/zinc/67/07/40/527670740.db2.gz RTPFMMFHIGQNRY-IBGZPJMESA-N 1 2 396.443 2.580 50 30 GFEALO CCc1cccc(NC(=NC(=O)c2ccc(F)cc2)NCC[NH+]2CCOCC2)c1 ZINC000046134296 570212550 /nfs/dbraw/zinc/21/25/50/570212550.db2.gz QKNYDVZYZXJXNI-UHFFFAOYSA-N 1 2 398.482 2.918 50 30 GFEALO N#Cc1nc(-c2cccnc2)oc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000035672284 570411581 /nfs/dbraw/zinc/41/15/81/570411581.db2.gz ANYGUWMYJHXFPW-UHFFFAOYSA-N 1 2 389.415 2.659 50 30 GFEALO C=CC[NH+]1C[C@@H]2C[N@@H+](Cc3cc(OC)c(OCC)cc3Cl)C[C@]2(C(=O)[O-])C1 ZINC000096149397 570998941 /nfs/dbraw/zinc/99/89/41/570998941.db2.gz IIFZVLXCIBABHF-FOIQADDNSA-N 1 2 394.899 2.752 50 30 GFEALO C=CC[NH+]1C[C@@H]2C[N@H+](Cc3cc(OC)c(OCC)cc3Cl)C[C@]2(C(=O)[O-])C1 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384.455 2.764 50 30 GFEALO C=CCn1cc(C[N@H+]2C[C@H]3OC(=O)N(CCc4ccc(F)cc4)[C@H]3C2)c(C)n1 ZINC000015071861 570246869 /nfs/dbraw/zinc/24/68/69/570246869.db2.gz PRQJUFAUKLZVQB-VQTJNVASSA-N 1 2 384.455 2.764 50 30 GFEALO COc1ccccc1/C=C1\Oc2c(ccc(O)c2CN2CC[NH+](C)CC2)C1=O ZINC000023078062 570902154 /nfs/dbraw/zinc/90/21/54/570902154.db2.gz OPFCSEVCGOLGMO-MOSHPQCFSA-N 1 2 380.444 2.764 50 30 GFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3ccc(Cn4cccn4)cc3)CC2)cc1 ZINC000014043588 210101307 /nfs/dbraw/zinc/10/13/07/210101307.db2.gz KIFGPTBGOWXHHN-UHFFFAOYSA-N 1 2 385.471 2.761 50 30 GFEALO N#Cc1ccc(C(=O)N2CCC[C@H](c3[nH+]ccn3Cc3cscn3)C2)cn1 ZINC000095529156 211274823 /nfs/dbraw/zinc/27/48/23/211274823.db2.gz NRWJNVVCPKMFOZ-HNNXBMFYSA-N 1 2 378.461 2.674 50 30 GFEALO CCOc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccccc2)cc1 ZINC000046133497 570212054 /nfs/dbraw/zinc/21/20/54/570212054.db2.gz MTAXTBCYYLIYFO-UHFFFAOYSA-N 1 2 396.491 2.615 50 30 GFEALO Cc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc(F)cc2)cc1C ZINC000046134852 570213054 /nfs/dbraw/zinc/21/30/54/570213054.db2.gz VZEPUJJGGCPIQE-UHFFFAOYSA-N 1 2 398.482 2.973 50 30 GFEALO CC(=O)c1cccc(S(=O)(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)c1 ZINC000053701998 570336541 /nfs/dbraw/zinc/33/65/41/570336541.db2.gz UCJXIYIPFQSHHT-UHFFFAOYSA-N 1 2 397.500 2.657 50 30 GFEALO CC(=O)c1cccc(S(=O)(=O)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)c1 ZINC000053701998 570336545 /nfs/dbraw/zinc/33/65/45/570336545.db2.gz UCJXIYIPFQSHHT-UHFFFAOYSA-N 1 2 397.500 2.657 50 30 GFEALO CCCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000005206195 570507736 /nfs/dbraw/zinc/50/77/36/570507736.db2.gz RJKGYQQLAYFKFC-CSIMIJJJSA-N 1 2 395.550 2.544 50 30 GFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 ZINC000017843536 210211764 /nfs/dbraw/zinc/21/17/64/210211764.db2.gz IJESIAGGWSZWPD-UHFFFAOYSA-N 1 2 377.444 2.678 50 30 GFEALO Cc1cc(N2CCN([C@H](C)C(=O)Nc3cccc(C#N)c3)CC2)nc(C(C)C)[nH+]1 ZINC000012874119 210019917 /nfs/dbraw/zinc/01/99/17/210019917.db2.gz 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CCc1ccccc1NC(=NC(=O)c1ccc(F)cc1)NCC[NH+]1CCOCC1 ZINC000046134431 570212739 /nfs/dbraw/zinc/21/27/39/570212739.db2.gz LRPQJZQCRQSPKE-UHFFFAOYSA-N 1 2 398.482 2.918 50 30 GFEALO CC(=O)NCc1ccc(C(=O)N/C(NC[C@@H]2CCCO2)=[NH+]/c2ccccc2)cc1 ZINC000015828109 570268275 /nfs/dbraw/zinc/26/82/75/570268275.db2.gz IFWVPZCGFDOICP-FQEVSTJZSA-N 1 2 394.475 2.509 50 30 GFEALO N#Cc1ccc(C[N@H+]2CCCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1 ZINC000053702060 570336474 /nfs/dbraw/zinc/33/64/74/570336474.db2.gz SOWJCDJQHAGGRB-UHFFFAOYSA-N 1 2 395.528 2.944 50 30 GFEALO N#Cc1ccc(C[N@@H+]2CCCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1 ZINC000053702060 570336477 /nfs/dbraw/zinc/33/64/77/570336477.db2.gz SOWJCDJQHAGGRB-UHFFFAOYSA-N 1 2 395.528 2.944 50 30 GFEALO C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1cccs1 ZINC000055271312 518690418 /nfs/dbraw/zinc/69/04/18/518690418.db2.gz SOXZIBUFJWGFNE-SFHVURJKSA-N 1 2 387.549 2.952 50 30 GFEALO C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1cccs1 ZINC000055271312 518690425 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Cc1ccccc1CN1CC[N@@H+](Cc2ccc(C#CCCO)cc2)C[C@@H]1CCO ZINC000023358885 570300217 /nfs/dbraw/zinc/30/02/17/570300217.db2.gz ICCAGKUWRSEODX-VWLOTQADSA-N 1 2 392.543 2.798 50 30 GFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3cccnc3N3CCCC3)CC2)cc1 ZINC000023732256 570330587 /nfs/dbraw/zinc/33/05/87/570330587.db2.gz SQXNPHOPSJYDJB-UHFFFAOYSA-N 1 2 375.476 2.511 50 30 GFEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccncc1)c1ccccc1 ZINC000104249422 570898733 /nfs/dbraw/zinc/89/87/33/570898733.db2.gz UDFVIAOHEZILBD-WOOAAIBNSA-N 1 2 388.427 2.790 50 30 GFEALO Cc1cc(N2CCN([C@@H](C)C(=O)Nc3ccc(C#N)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000012768563 210005449 /nfs/dbraw/zinc/00/54/49/210005449.db2.gz QSMJLPCXTIZYJD-KRWDZBQOSA-N 1 2 392.507 2.929 50 30 GFEALO C=CCOc1ccccc1C[N@@H+]1C[C@@H]2C[C@H]1C(=O)N2c1ccc2c(c1)OCO2 ZINC000015000250 519071292 /nfs/dbraw/zinc/07/12/92/519071292.db2.gz BXZPZUTUWPLYIM-ROUUACIJSA-N 1 2 378.428 2.970 50 30 GFEALO C=CCOc1ccccc1C[N@H+]1C[C@@H]2C[C@H]1C(=O)N2c1ccc2c(c1)OCO2 ZINC000015000250 519071300 /nfs/dbraw/zinc/07/13/00/519071300.db2.gz BXZPZUTUWPLYIM-ROUUACIJSA-N 1 2 378.428 2.970 50 30 GFEALO Cc1ccc(NC(=NC(=O)c2ccccc2)NCC[NH+]2CCOCC2)cc1C ZINC000046133820 570212566 /nfs/dbraw/zinc/21/25/66/570212566.db2.gz DRVOCSRKZDFUPS-UHFFFAOYSA-N 1 2 380.492 2.834 50 30 GFEALO [NH2+]=C(NOC(=O)COc1ccc(Br)cc1Cl)c1ccncc1 ZINC000004689964 570393554 /nfs/dbraw/zinc/39/35/54/570393554.db2.gz PZAODWFSPUCPHP-UHFFFAOYSA-N 1 2 384.617 2.740 50 30 GFEALO CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](CC)CC)cc1 ZINC000005307387 570551414 /nfs/dbraw/zinc/55/14/14/570551414.db2.gz SYSXBCANWANNKZ-CSIMIJJJSA-N 1 2 395.550 2.544 50 30 GFEALO CC(C)Oc1ccc(CNc2c(C#N)c3c(c4nncn42)C[N@H+](C)CC3)cc1 ZINC000013689227 210080255 /nfs/dbraw/zinc/08/02/55/210080255.db2.gz ORKUTTAQDUQJFB-UHFFFAOYSA-N 1 2 376.464 2.988 50 30 GFEALO CC(C)Oc1ccc(CNc2c(C#N)c3c(c4nncn42)C[N@@H+](C)CC3)cc1 ZINC000013689227 210080258 /nfs/dbraw/zinc/08/02/58/210080258.db2.gz ORKUTTAQDUQJFB-UHFFFAOYSA-N 1 2 376.464 2.988 50 30 GFEALO Cc1ccc(C#N)c(N2CCC[C@H](c3cc(N4CCOCC4)nc(C)[nH+]3)C2)n1 ZINC000072425542 136169789 /nfs/dbraw/zinc/16/97/89/136169789.db2.gz HHGKGKMBZZAGRC-SFHVURJKSA-N 1 2 378.480 2.581 50 30 GFEALO Cc1ccc(C#N)c(N2CCC3(CCC(=O)N(CCCn4cc[nH+]c4)C3)CC2)n1 ZINC000091635698 136176873 /nfs/dbraw/zinc/17/68/73/136176873.db2.gz BNGSMRIKLKQYGU-UHFFFAOYSA-N 1 2 392.507 2.758 50 30 GFEALO CC(C)(O)C#C[C@@H](c1ccccc1-c1ccccc1)[NH+]1CCN(CCO)CC1 ZINC000096137949 519329448 /nfs/dbraw/zinc/32/94/48/519329448.db2.gz CONUCAOFTWTMAW-QHCPKHFHSA-N 1 2 378.516 2.779 50 30 GFEALO CCc1ccc(OCC(=O)ONC(=[NH2+])c2ccncc2)c(Br)c1 ZINC000004178316 570361152 /nfs/dbraw/zinc/36/11/52/570361152.db2.gz HTLGCDPBBBTAMF-UHFFFAOYSA-N 1 2 378.226 2.649 50 30 GFEALO Cc1cc2c(c(SCC(=[NH2+])NOC(=O)c3ccc(Cl)cc3)n1)C(=O)OC2 ZINC000004698435 570842274 /nfs/dbraw/zinc/84/22/74/570842274.db2.gz BDGGTPWIIPGOFO-UHFFFAOYSA-N 1 2 391.836 2.935 50 30 GFEALO C#CC[N@H+]1CCCC[C@H]1C(=O)N[C@@H]1CCOc2ccc(Br)cc21 ZINC000056209045 518271591 /nfs/dbraw/zinc/27/15/91/518271591.db2.gz MHVPASJNLKFXTQ-CVEARBPZSA-N 1 2 377.282 2.877 50 30 GFEALO C#CC[N@@H+]1CCCC[C@H]1C(=O)N[C@@H]1CCOc2ccc(Br)cc21 ZINC000056209045 518271598 /nfs/dbraw/zinc/27/15/98/518271598.db2.gz MHVPASJNLKFXTQ-CVEARBPZSA-N 1 2 377.282 2.877 50 30 GFEALO C=CC[NH+]1CCN(C(=O)c2csc(NC(=O)c3ccc(F)c(F)c3)n2)CC1 ZINC000040355664 518866405 /nfs/dbraw/zinc/86/64/05/518866405.db2.gz ZPNCHHYLYHQZSU-UHFFFAOYSA-N 1 2 392.431 2.617 50 30 GFEALO Cc1cccc(C(=O)N=C(NCCc2c[nH]c[nH+]2)Nc2nc(C)cc(C)n2)c1 ZINC000004818553 524159040 /nfs/dbraw/zinc/15/90/40/524159040.db2.gz XXWXZRHTVOJJPG-UHFFFAOYSA-N 1 2 377.452 2.566 50 30 GFEALO Cc1cccc(C(=O)N=C(NCCc2c[nH+]c[nH]2)Nc2nc(C)cc(C)n2)c1 ZINC000004818553 524159049 /nfs/dbraw/zinc/15/90/49/524159049.db2.gz XXWXZRHTVOJJPG-UHFFFAOYSA-N 1 2 377.452 2.566 50 30 GFEALO NC(=[NH+]OCC(=O)Nc1ccc2c(c1)OCCCO2)c1ccc(Cl)cc1 ZINC000029465528 570474177 /nfs/dbraw/zinc/47/41/77/570474177.db2.gz XSKWFCFFRLJLJI-UHFFFAOYSA-N 1 2 375.812 2.777 50 30 GFEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000000870893 209274661 /nfs/dbraw/zinc/27/46/61/209274661.db2.gz OWQCMWIYXLZCHO-HXUWFJFHSA-N 1 2 386.492 2.817 50 30 GFEALO COc1ccc(C[N@H+](C)[C@@H](C)C(=O)NC2(C#N)CCCCC2)c(OC)c1OC ZINC000021917414 524009773 /nfs/dbraw/zinc/00/97/73/524009773.db2.gz ZCRNQASKFFXRSL-HNNXBMFYSA-N 1 2 389.496 2.875 50 30 GFEALO COc1ccc(C[N@@H+](C)[C@@H](C)C(=O)NC2(C#N)CCCCC2)c(OC)c1OC ZINC000021917414 524009778 /nfs/dbraw/zinc/00/97/78/524009778.db2.gz ZCRNQASKFFXRSL-HNNXBMFYSA-N 1 2 389.496 2.875 50 30 GFEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccncc1)c1ccccc1 ZINC000104249427 570898854 /nfs/dbraw/zinc/89/88/54/570898854.db2.gz UDFVIAOHEZILBD-LFVOPCPISA-N 1 2 388.427 2.790 50 30 GFEALO C=CCNC(=O)CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1 ZINC000012136036 570959801 /nfs/dbraw/zinc/95/98/01/570959801.db2.gz VVLOMQNXSWEVPF-UHFFFAOYSA-N 1 2 385.537 2.707 50 30 GFEALO O=S(=O)(NCC#CC[N@@H+]1CCc2ccccc2C1)c1ccc(Cl)s1 ZINC000077197670 655004338 /nfs/dbraw/zinc/00/43/38/655004338.db2.gz ANCJSOCJVHGPFM-UHFFFAOYSA-N 1 2 380.922 2.742 50 30 GFEALO O=S(=O)(NCC#CC[N@H+]1CCc2ccccc2C1)c1ccc(Cl)s1 ZINC000077197670 655004344 /nfs/dbraw/zinc/00/43/44/655004344.db2.gz ANCJSOCJVHGPFM-UHFFFAOYSA-N 1 2 380.922 2.742 50 30 GFEALO C[NH+](C)CCN1C(=O)C(=O)C(=C(O)c2c[nH]c3ccccc23)[C@H]1c1ccncc1 ZINC000102742760 521756406 /nfs/dbraw/zinc/75/64/06/521756406.db2.gz NSUBOTXXJVULLT-LFVOPCPISA-N 1 2 390.443 2.546 50 30 GFEALO COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1C[NH+]1CCOCC1 ZINC000019907197 523443860 /nfs/dbraw/zinc/44/38/60/523443860.db2.gz OQPGTEHMZCILJQ-KGENOOAVSA-N 1 2 384.505 2.848 50 30 GFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1 ZINC000102728346 526951550 /nfs/dbraw/zinc/95/15/50/526951550.db2.gz JPCUPNHEFWDPNB-SELCWUDQSA-N 1 2 377.400 2.988 50 30 GFEALO Cc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc(F)cc2)cc1 ZINC000046134880 570212982 /nfs/dbraw/zinc/21/29/82/570212982.db2.gz VFDCVTCJYYQOSD-UHFFFAOYSA-N 1 2 384.455 2.664 50 30 GFEALO COc1ccc(OCC[NH+]2CCN(C(=O)/C=C/c3ccc(C#N)cc3)CC2)cc1 ZINC000023717470 570330088 /nfs/dbraw/zinc/33/00/88/570330088.db2.gz VNAZJVCLKPEPAZ-IZZDOVSWSA-N 1 2 391.471 2.803 50 30 GFEALO Cc1cc(N2CCN(C(=O)[C@@H](C)Oc3ccc(C#N)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000011010072 221110482 /nfs/dbraw/zinc/11/04/82/221110482.db2.gz QHZVJSIMSTVMPZ-QGZVFWFLSA-N 1 2 393.491 2.896 50 30 GFEALO CCc1cccc(/[NH+]=C(/NC(=O)c2ccccc2)N2CCN(C(C)=O)CC2)c1 ZINC000015729149 221341831 /nfs/dbraw/zinc/34/18/31/221341831.db2.gz QBZQMQZNBCIIJJ-UHFFFAOYSA-N 1 2 378.476 2.831 50 30 GFEALO CC(=O)c1ccccc1NC(=O)C[N@@H+]1CCCN(c2ccccc2C#N)CC1 ZINC000052801004 222008351 /nfs/dbraw/zinc/00/83/51/222008351.db2.gz ZGQJDFPXUBZCJR-UHFFFAOYSA-N 1 2 376.460 2.912 50 30 GFEALO CC(=O)c1ccccc1NC(=O)C[N@H+]1CCCN(c2ccccc2C#N)CC1 ZINC000052801004 222008355 /nfs/dbraw/zinc/00/83/55/222008355.db2.gz ZGQJDFPXUBZCJR-UHFFFAOYSA-N 1 2 376.460 2.912 50 30 GFEALO CCCCCCCn1c(C[N@@H+]2CCCC[C@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000096021411 222373035 /nfs/dbraw/zinc/37/30/35/222373035.db2.gz SLQFQMJCRXCPGP-MRXNPFEDSA-N 1 2 389.544 2.779 50 30 GFEALO CCCCCCCn1c(C[N@H+]2CCCC[C@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000096021411 222373040 /nfs/dbraw/zinc/37/30/40/222373040.db2.gz SLQFQMJCRXCPGP-MRXNPFEDSA-N 1 2 389.544 2.779 50 30 GFEALO CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](CC)CC)cc1 ZINC000005307389 517527951 /nfs/dbraw/zinc/52/79/51/517527951.db2.gz SYSXBCANWANNKZ-MKRGEVTBSA-N 1 2 395.550 2.544 50 30 GFEALO C=CC[NH+]1CCN(C(=O)c2csc(NC(=O)c3cc(F)cc(F)c3)n2)CC1 ZINC000040355896 518866101 /nfs/dbraw/zinc/86/61/01/518866101.db2.gz WTTHFLSZSXGIBR-UHFFFAOYSA-N 1 2 392.431 2.617 50 30 GFEALO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH+]1CCN(CC)CC1)C2 ZINC000023214946 519286717 /nfs/dbraw/zinc/28/67/17/519286717.db2.gz SUXSMAXWYSFQQG-LJQANCHMSA-N 1 2 399.583 2.580 50 30 GFEALO CCCCCCCC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000100168569 519965456 /nfs/dbraw/zinc/96/54/56/519965456.db2.gz MMILXDIDBWEGHL-UHFFFAOYSA-N 1 2 381.542 2.922 50 30 GFEALO COc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(C#N)(c4ccccc4)CC3)C2=O)cc1 ZINC000019556270 524389740 /nfs/dbraw/zinc/38/97/40/524389740.db2.gz BEYDHXVAAIMSLW-HXUWFJFHSA-N 1 2 389.455 2.884 50 30 GFEALO Cc1cc(OCC(=O)ONC(=[NH2+])c2ccncc2)c(C)cc1Br ZINC000004831964 525367849 /nfs/dbraw/zinc/36/78/49/525367849.db2.gz SJNZSDRADSAPFU-UHFFFAOYSA-N 1 2 378.226 2.703 50 30 GFEALO C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CC[NH+](C)CC1 ZINC000019944153 526207581 /nfs/dbraw/zinc/20/75/81/526207581.db2.gz VVVOIIIJGJLWHT-MRXNPFEDSA-N 1 2 396.535 2.724 50 30 GFEALO C#CC[N@H+]1CCCC[C@@H]1C(=O)N[C@H]1CCOc2ccc(Br)cc21 ZINC000230174893 553064560 /nfs/dbraw/zinc/06/45/60/553064560.db2.gz MHVPASJNLKFXTQ-JKSUJKDBSA-N 1 2 377.282 2.877 50 30 GFEALO C#CC[N@@H+]1CCCC[C@@H]1C(=O)N[C@H]1CCOc2ccc(Br)cc21 ZINC000230174893 553064562 /nfs/dbraw/zinc/06/45/62/553064562.db2.gz MHVPASJNLKFXTQ-JKSUJKDBSA-N 1 2 377.282 2.877 50 30 GFEALO N#Cc1cccc([C@@H]2Nc3ccccc3C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000022815416 570552081 /nfs/dbraw/zinc/55/20/81/570552081.db2.gz DGFIUPKPXWXHHB-OAQYLSRUSA-N 1 2 376.460 2.847 50 30 GFEALO NC(=[NH+]OCC(=O)Nc1cccc(I)c1)c1ccccc1 ZINC000005295768 654446903 /nfs/dbraw/zinc/44/69/03/654446903.db2.gz QPMZJCDQILAHNG-UHFFFAOYSA-N 1 2 395.200 2.567 50 30 GFEALO Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC[C@@H](c2[nH+]ccn2CC2CCC2)C1 ZINC000095497225 222331759 /nfs/dbraw/zinc/33/17/59/222331759.db2.gz PHRQOGODXVXCAB-MRXNPFEDSA-N 1 2 379.464 2.984 50 30 GFEALO C=CC[N@H+](CC(=O)NC(=O)Nc1ccc2c(c1)OCCO2)Cc1cccs1 ZINC000019540538 518755911 /nfs/dbraw/zinc/75/59/11/518755911.db2.gz ZNDJTNILVXKOEN-UHFFFAOYSA-N 1 2 387.461 2.856 50 30 GFEALO C=CC[N@@H+](CC(=O)NC(=O)Nc1ccc2c(c1)OCCO2)Cc1cccs1 ZINC000019540538 518755916 /nfs/dbraw/zinc/75/59/16/518755916.db2.gz ZNDJTNILVXKOEN-UHFFFAOYSA-N 1 2 387.461 2.856 50 30 GFEALO C[C@H](O[NH+]=C(N)c1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1 ZINC000021702321 525877719 /nfs/dbraw/zinc/87/77/19/525877719.db2.gz JSZGTASASBASRT-HNNXBMFYSA-N 1 2 386.883 2.714 50 30 GFEALO N#CCCN(C(=O)C[NH+]1CCN(c2ccccc2O)CC1)c1ccc(F)cc1 ZINC000035421581 526449142 /nfs/dbraw/zinc/44/91/42/526449142.db2.gz LWIDGVOUYCJUQU-UHFFFAOYSA-N 1 2 382.439 2.600 50 30 GFEALO Cc1ccc(NC(=NC(=O)c2ccc(F)cc2)NCC[NH+]2CCOCC2)cc1C ZINC000046133812 570212158 /nfs/dbraw/zinc/21/21/58/570212158.db2.gz JOYFQTTWTZKCED-UHFFFAOYSA-N 1 2 398.482 2.973 50 30 GFEALO COc1cc(OC)cc([C@H](NC(=O)c2cccc(C#N)c2)c2[nH+]ccn2C)c1 ZINC000024022028 570342190 /nfs/dbraw/zinc/34/21/90/570342190.db2.gz KEGUSSUKVZFMFC-IBGZPJMESA-N 1 2 376.416 2.828 50 30 GFEALO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012547217 570848366 /nfs/dbraw/zinc/84/83/66/570848366.db2.gz LFYVXRCOQIMEKP-HNNXBMFYSA-N 1 2 389.459 2.859 50 30 GFEALO C=CCc1ccc(OC[C@H](O)C[NH+]2CCN(Cc3ccccc3)CC2)c(OC)c1 ZINC000019790702 212106906 /nfs/dbraw/zinc/10/69/06/212106906.db2.gz IQVQDYRAPICAQE-JOCHJYFZSA-N 1 2 396.531 2.981 50 30 GFEALO C=CCC[C@@H](O)C[N@@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156832 527453534 /nfs/dbraw/zinc/45/35/34/527453534.db2.gz MVIAZKXNLRONPG-CQSZACIVSA-N 1 2 391.537 2.639 50 30 GFEALO C=CCC[C@@H](O)C[N@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156832 527453537 /nfs/dbraw/zinc/45/35/37/527453537.db2.gz MVIAZKXNLRONPG-CQSZACIVSA-N 1 2 391.537 2.639 50 30 GFEALO C=CCC[C@H](O)C[N@@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156834 570554198 /nfs/dbraw/zinc/55/41/98/570554198.db2.gz MVIAZKXNLRONPG-AWEZNQCLSA-N 1 2 391.537 2.639 50 30 GFEALO C=CCC[C@H](O)C[N@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156834 570554199 /nfs/dbraw/zinc/55/41/99/570554199.db2.gz MVIAZKXNLRONPG-AWEZNQCLSA-N 1 2 391.537 2.639 50 30 GFEALO N#Cc1cc2n(n1)CC[N@@H+](C1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2 ZINC000584901810 570892953 /nfs/dbraw/zinc/89/29/53/570892953.db2.gz CFKAYLHVNDZQHU-UHFFFAOYSA-N 1 2 376.386 2.653 50 30 GFEALO N#Cc1cc2n(n1)CC[N@H+](C1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2 ZINC000584901810 570892956 /nfs/dbraw/zinc/89/29/56/570892956.db2.gz CFKAYLHVNDZQHU-UHFFFAOYSA-N 1 2 376.386 2.653 50 30 GFEALO C=CCNC(=O)C[NH+]1CCN(c2ncnc3scc(-c4ccccc4)c32)CC1 ZINC000014018477 212098669 /nfs/dbraw/zinc/09/86/69/212098669.db2.gz IAZHCMAZDHIOHV-UHFFFAOYSA-N 1 2 393.516 2.783 50 30 GFEALO C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000020271183 518941280 /nfs/dbraw/zinc/94/12/80/518941280.db2.gz RZHJRNOWGVGJFC-UHFFFAOYSA-N 1 2 379.460 2.687 50 30 GFEALO C[C@](C#N)(NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)C1CC1 ZINC000057480029 525134116 /nfs/dbraw/zinc/13/41/16/525134116.db2.gz PMCFJGVKYVFJHI-GOSISDBHSA-N 1 2 380.414 2.636 50 30 GFEALO CCc1ccc(NC(=NC(=O)c2ccc(F)cc2)NCC[NH+]2CCOCC2)cc1 ZINC000046140741 570213121 /nfs/dbraw/zinc/21/31/21/570213121.db2.gz QQZCJQQHNHZWLC-UHFFFAOYSA-N 1 2 398.482 2.918 50 30 GFEALO OCCC#Cc1ccc(C[N@@H+]2CCN(Cc3cccs3)[C@H](CCO)C2)cc1 ZINC000104521527 570260164 /nfs/dbraw/zinc/26/01/64/570260164.db2.gz WUSIPVTULJQXGU-OAQYLSRUSA-N 1 2 384.545 2.551 50 30 GFEALO OCCC#Cc1ccc(C[N@H+]2CCN(Cc3cccs3)[C@H](CCO)C2)cc1 ZINC000104521527 570260166 /nfs/dbraw/zinc/26/01/66/570260166.db2.gz WUSIPVTULJQXGU-OAQYLSRUSA-N 1 2 384.545 2.551 50 30 GFEALO CCOC(=O)c1c2c(sc1NC(=O)C[NH+]1CCCCC1)/C(=N\O)CCC2 ZINC000004866116 570351353 /nfs/dbraw/zinc/35/13/53/570351353.db2.gz OJDYZPFJDKLRFZ-MOSHPQCFSA-N 1 2 379.482 2.864 50 30 GFEALO CCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000005206200 570507651 /nfs/dbraw/zinc/50/76/51/570507651.db2.gz RJKGYQQLAYFKFC-LHANULRTSA-N 1 2 395.550 2.544 50 30 GFEALO N#Cc1cccc([C@H]2Nc3ccccc3C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000022815410 570552040 /nfs/dbraw/zinc/55/20/40/570552040.db2.gz DGFIUPKPXWXHHB-NRFANRHFSA-N 1 2 376.460 2.847 50 30 GFEALO N#Cc1ccc(F)c(C[NH+]2CCC(NS(=O)(=O)c3cccs3)CC2)c1 ZINC000032865331 570862529 /nfs/dbraw/zinc/86/25/29/570862529.db2.gz WRGQUOXPEISXMB-UHFFFAOYSA-N 1 2 379.482 2.702 50 30 GFEALO C=CCn1c2nncn2c2sc3c(c2c1=O)CC[N@@H+](Cc1ccccc1)C3 ZINC000020389785 212106354 /nfs/dbraw/zinc/10/63/54/212106354.db2.gz VPPQRUUNVNTWLY-UHFFFAOYSA-N 1 2 377.473 2.850 50 30 GFEALO C=CCn1c2nncn2c2sc3c(c2c1=O)CC[N@H+](Cc1ccccc1)C3 ZINC000020389785 212106356 /nfs/dbraw/zinc/10/63/56/212106356.db2.gz VPPQRUUNVNTWLY-UHFFFAOYSA-N 1 2 377.473 2.850 50 30 GFEALO C=CC[NH+]1CCN(C(=O)c2csc(-c3ccc(OCCOC)cc3)n2)CC1 ZINC000034717262 518865080 /nfs/dbraw/zinc/86/50/80/518865080.db2.gz CSDUKWWNUNQRQS-UHFFFAOYSA-N 1 2 387.505 2.779 50 30 GFEALO CC(C)(O)C#C[C@H](c1ccccc1-c1ccccc1)[NH+]1CCN(CCO)CC1 ZINC000096137950 519330350 /nfs/dbraw/zinc/33/03/50/519330350.db2.gz CONUCAOFTWTMAW-HSZRJFAPSA-N 1 2 378.516 2.779 50 30 GFEALO CC(C)=CCN1CC[N@H+](Cc2ccc(C#CC(C)(C)O)s2)C[C@@H]1CCO ZINC000020271622 519428307 /nfs/dbraw/zinc/42/83/07/519428307.db2.gz YRFKHNNDIGRURH-SFHVURJKSA-N 1 2 376.566 2.705 50 30 GFEALO CC(C)=CCN1CC[N@@H+](Cc2ccc(C#CC(C)(C)O)s2)C[C@@H]1CCO ZINC000020271622 519428309 /nfs/dbraw/zinc/42/83/09/519428309.db2.gz YRFKHNNDIGRURH-SFHVURJKSA-N 1 2 376.566 2.705 50 30 GFEALO C[NH+](C)CCN1C(=O)C(=O)C(=C(O)c2c[nH]c3ccccc23)[C@@H]1c1cccnc1 ZINC000102741391 521756422 /nfs/dbraw/zinc/75/64/22/521756422.db2.gz IAQKXXNUCPAOIT-WOOAAIBNSA-N 1 2 390.443 2.546 50 30 GFEALO O=C(C1=C(O)C(=O)N(CCc2c[nH+]c[nH]2)[C@H]1c1ccccn1)c1ccc(F)cc1 ZINC000004626070 526268540 /nfs/dbraw/zinc/26/85/40/526268540.db2.gz KQJDYICZPVIYSL-SFHVURJKSA-N 1 2 392.390 2.765 50 30 GFEALO O=C(C1=C(O)C(=O)N(CCc2c[nH]c[nH+]2)[C@H]1c1ccccn1)c1ccc(F)cc1 ZINC000004626070 526268545 /nfs/dbraw/zinc/26/85/45/526268545.db2.gz KQJDYICZPVIYSL-SFHVURJKSA-N 1 2 392.390 2.765 50 30 GFEALO CCCc1nc(N2CC[NH+](CC(=O)N3CCCCC3)CC2)c(C#N)c2c1CCC2 ZINC000006759643 570574036 /nfs/dbraw/zinc/57/40/36/570574036.db2.gz XWFRNBAICSVILM-UHFFFAOYSA-N 1 2 395.551 2.529 50 30 GFEALO C#CCNC(=O)CSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccccc1 ZINC000011220329 570798121 /nfs/dbraw/zinc/79/81/21/570798121.db2.gz UBVVPFHRDSTMDZ-INIZCTEOSA-N 1 2 383.521 2.656 50 30 GFEALO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCN(Cc3ccccc3)[C@@H](CCO)C2)s1 ZINC000020208498 212105911 /nfs/dbraw/zinc/10/59/11/212105911.db2.gz AYNGNJFNQIPUBU-FQEVSTJZSA-N 1 2 398.572 2.939 50 30 GFEALO CC(C)(O)C#Cc1ccc(C[N@H+]2CCN(Cc3ccccc3)[C@@H](CCO)C2)s1 ZINC000020208498 212105914 /nfs/dbraw/zinc/10/59/14/212105914.db2.gz AYNGNJFNQIPUBU-FQEVSTJZSA-N 1 2 398.572 2.939 50 30 GFEALO Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)C[NH+]2CCC(O)CC2)c1C#N ZINC000013023759 221259169 /nfs/dbraw/zinc/25/91/69/221259169.db2.gz IGRMLOMJNVBBOF-UHFFFAOYSA-N 1 2 384.455 2.559 50 30 GFEALO CNC(=O)N(O)[C@@H]1N(/[NH+]=C/c2ccc(N(C)C)cc2)C(=S)SC1(C)C ZINC000013138740 221262863 /nfs/dbraw/zinc/26/28/63/221262863.db2.gz NTWIGNCOACPQAH-SGPNVBEDSA-N 1 2 381.527 2.556 50 30 GFEALO N#Cc1cccnc1OC1CCN(C(=O)c2ccc(Cn3cc[nH+]c3)cc2)CC1 ZINC000096119259 222383911 /nfs/dbraw/zinc/38/39/11/222383911.db2.gz QMCICESBTCWRAP-UHFFFAOYSA-N 1 2 387.443 2.882 50 30 GFEALO C=CCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036254695 518916339 /nfs/dbraw/zinc/91/63/39/518916339.db2.gz ZDNBPRAJCACWEX-LJQANCHMSA-N 1 2 389.927 2.959 50 30 GFEALO COCC[NH+](CCOC)Cc1c2c(c(C)cc1O)C(=O)/C(=C\c1ccncc1)O2 ZINC000037857521 523715928 /nfs/dbraw/zinc/71/59/28/523715928.db2.gz SDJXELKCCNQWBC-CPNJWEJPSA-N 1 2 398.459 2.807 50 30 GFEALO Cc1cc(C)nc(NC(=NC(=O)c2ccc(Cl)cc2)NCCc2c[nH]c[nH+]2)n1 ZINC000004818548 524577458 /nfs/dbraw/zinc/57/74/58/524577458.db2.gz KXGKKLDWXOVWOB-UHFFFAOYSA-N 1 2 397.870 2.911 50 30 GFEALO Cc1cc(C)nc(NC(=NC(=O)c2ccc(Cl)cc2)NCCc2c[nH+]c[nH]2)n1 ZINC000004818548 524577466 /nfs/dbraw/zinc/57/74/66/524577466.db2.gz KXGKKLDWXOVWOB-UHFFFAOYSA-N 1 2 397.870 2.911 50 30 GFEALO COc1ccc(NC(=NC(=O)c2cccc(C)c2)NCC[NH+]2CCOCC2)cc1 ZINC000046134340 570212645 /nfs/dbraw/zinc/21/26/45/570212645.db2.gz RYSBVHQXDNNAQS-UHFFFAOYSA-N 1 2 396.491 2.534 50 30 GFEALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)NCCC#N)CC2 ZINC000027353193 570433581 /nfs/dbraw/zinc/43/35/81/570433581.db2.gz HWBNWLAZTFLOST-FQEVSTJZSA-N 1 2 385.489 2.743 50 30 GFEALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)NCCC#N)CC2 ZINC000027353193 570433582 /nfs/dbraw/zinc/43/35/82/570433582.db2.gz HWBNWLAZTFLOST-FQEVSTJZSA-N 1 2 385.489 2.743 50 30 GFEALO N#Cc1ccc(C[NH+]2CCN(CC(=O)Nc3ccnn3C3CCCC3)CC2)cc1 ZINC000022803802 570550454 /nfs/dbraw/zinc/55/04/54/570550454.db2.gz RBHYHHMMSVNWSJ-UHFFFAOYSA-N 1 2 392.507 2.626 50 30 GFEALO COc1cccc(/C=C2\Oc3c(ccc(O)c3CN3CC[NH+](C)CC3)C2=O)c1 ZINC000023078071 570902146 /nfs/dbraw/zinc/90/21/46/570902146.db2.gz AFDBINWOZFXCMV-MOSHPQCFSA-N 1 2 380.444 2.764 50 30 GFEALO COc1cc(C#N)ccc1OCC(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000012886761 221241404 /nfs/dbraw/zinc/24/14/04/221241404.db2.gz BAOXPDFARFLDNK-UHFFFAOYSA-N 1 2 399.878 2.943 50 30 GFEALO CC[NH+]1CCN(Cc2c3c(c(C)cc2O)C(=O)/C(=C/c2cccnc2)O3)CC1 ZINC000022883079 521686849 /nfs/dbraw/zinc/68/68/49/521686849.db2.gz AOAIJQMCYAJVQM-UNOMPAQXSA-N 1 2 379.460 2.849 50 30 GFEALO O=C1C[C@@H](SC(Nc2ccccc2)=[NH+]Cc2ccc3c(c2)OCO3)C(=O)N1 ZINC000017749123 527021234 /nfs/dbraw/zinc/02/12/34/527021234.db2.gz SWLBSNVVVQQSSL-MRXNPFEDSA-N 1 2 383.429 2.532 50 30 GFEALO C=CCN1CC[C@@]2(C[N@@H+](Cc3ccc4ccccc4n3)CCN2C)CCC1=O ZINC000107408701 570233329 /nfs/dbraw/zinc/23/33/29/570233329.db2.gz CNHJWELNFPEPDZ-HSZRJFAPSA-N 1 2 378.520 2.920 50 30 GFEALO C=CCN1CC[C@@]2(C[N@H+](Cc3ccc4ccccc4n3)CCN2C)CCC1=O ZINC000107408701 570233335 /nfs/dbraw/zinc/23/33/35/570233335.db2.gz CNHJWELNFPEPDZ-HSZRJFAPSA-N 1 2 378.520 2.920 50 30 GFEALO CCCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000005206198 570507625 /nfs/dbraw/zinc/50/76/25/570507625.db2.gz RJKGYQQLAYFKFC-MKRGEVTBSA-N 1 2 395.550 2.544 50 30 GFEALO