smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(CSc2nc3c(c(-c4cccs4)c2C#N)C[N@@H+](C)CC3)cc1 ZINC000020083729 207177041 /nfs/dbraw/zinc/17/70/41/207177041.db2.gz LCNDFZZQJKCFEU-UHFFFAOYSA-N 1 1 391.565 5.270 50 30 GKEAMO C(=N/N1CC[NH+](Cc2ccccc2)CC1)\c1c2ccccc2cc2ccccc21 ZINC000019833044 518375450 /nfs/dbraw/zinc/37/54/50/518375450.db2.gz ZJNUROJTMAOEDO-ZXVVBBHZSA-N 1 1 379.507 5.145 50 30 GKEAMO C=C(C)C(O)(C(=C)C)c1ccc(C[N@@H+](Cc2ccccc2OC)[C@H](C)CC)o1 ZINC000036167798 518587056 /nfs/dbraw/zinc/58/70/56/518587056.db2.gz XMSXBDNJFMGMHA-LJQANCHMSA-N 1 1 383.532 5.429 50 30 GKEAMO C=C(C)C(O)(C(=C)C)c1ccc(C[N@H+](Cc2cc(OC)cc(OC)c2)C(C)C)o1 ZINC000036203688 518587844 /nfs/dbraw/zinc/58/78/44/518587844.db2.gz CEKIRSPBTMMZDI-UHFFFAOYSA-N 1 1 399.531 5.047 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](CCC)Cc2cccc(F)c2)o1 ZINC000036203137 518695963 /nfs/dbraw/zinc/69/59/63/518695963.db2.gz AJRMBFMASILHQA-UHFFFAOYSA-N 1 1 385.523 5.951 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](CCC)Cc2ccc(OC)cc2)o1 ZINC000036167693 518696060 /nfs/dbraw/zinc/69/60/60/518696060.db2.gz YKQZJGLYLSOZGZ-UHFFFAOYSA-N 1 1 397.559 5.820 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2cccs2)[C@@H](C)CC)o1 ZINC000036157172 518698631 /nfs/dbraw/zinc/69/86/31/518698631.db2.gz CHWQCSQCXZAEEF-IBGZPJMESA-N 1 1 387.589 6.262 50 30 GKEAMO C=CCC[C@H](O)C[N@H+](Cc1cccn1Cc1ccc(F)cc1)CC1CCCCC1 ZINC000035840590 518725108 /nfs/dbraw/zinc/72/51/08/518725108.db2.gz QOBOXFRWYBHPJF-VWLOTQADSA-N 1 1 398.566 5.385 50 30 GKEAMO COc1ccc(/C=[NH+]/CC[C@@]2(c3ccccc3)CCOC(C)(C)C2)cc1OC ZINC000096448096 523438387 /nfs/dbraw/zinc/43/83/87/523438387.db2.gz KTHVRAMBASNPCB-MQHZAWOVSA-N 1 1 381.516 5.040 50 30 biogenic GKEAMO COc1ccccc1OCC[N@@H+](C)CCC[C@](C#N)(c1ccccc1C)C(C)C ZINC000005712028 524671437 /nfs/dbraw/zinc/67/14/37/524671437.db2.gz BEIFDTVIOMJWGH-RUZDIDTESA-N 1 1 394.559 5.212 50 30 GKEAMO O=C(Oc1ccc(/C=[NH+]/C23CC4CC(CC(C4)C2)C3)cc1)c1ccccc1F ZINC000004304819 526438158 /nfs/dbraw/zinc/43/81/58/526438158.db2.gz JVKFAKSJDLRDIX-CVKSISIWSA-N 1 1 377.459 5.433 50 30 GKEAMO C=CC[C@@H]1CC=C[C@@H](C)[N@@H+]1Cc1nc(-c2cc3c(cc2Cl)OCO3)oc1C ZINC000011839485 570234261 /nfs/dbraw/zinc/23/42/61/570234261.db2.gz QCAYUTYWIQWABM-UKRRQHHQSA-N 1 1 386.879 5.127 50 30 GKEAMO [NH2+]=C(NOC(=O)N1c2ccccc2Sc2ccccc21)c1ccc(Cl)cc1 ZINC000004682075 570392986 /nfs/dbraw/zinc/39/29/86/570392986.db2.gz KOTLXHFSNBXSHS-UHFFFAOYSA-N 1 1 395.871 5.400 50 30 GKEAMO CC(C)CC[N@@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1cccc(C#N)c1 ZINC000035841007 570463273 /nfs/dbraw/zinc/46/32/73/570463273.db2.gz UQFRZBNIGCXMTI-UHFFFAOYSA-N 1 1 389.518 5.595 50 30 GKEAMO Cc1ccc(N/C(=[NH+]/c2ccc(C)cc2)C(c2ccccc2)c2ccccc2)cc1 ZINC000001590084 570642669 /nfs/dbraw/zinc/64/26/69/570642669.db2.gz FLPFFMDDHHZJOP-UHFFFAOYSA-N 1 1 390.530 7.278 50 30 GKEAMO O=C(ON=C1C[C@H]2CCC[C@@H](C1)[N@@H+]2Cc1cccs1)c1ccc(Cl)cc1 ZINC000063598822 570750361 /nfs/dbraw/zinc/75/03/61/570750361.db2.gz PXSDMWHAUNLEMV-HDICACEKSA-N 1 1 388.920 5.131 50 30 GKEAMO CCCCN(CC)c1ccc(/C=[NH+]\NC(=S)Nc2cc(C)ccc2C)cc1 ZINC000033096930 570809763 /nfs/dbraw/zinc/80/97/63/570809763.db2.gz XLIUSWCSIMEHJJ-KQWNVCNZSA-N 1 1 382.577 5.250 50 30 GKEAMO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@@H+]1CCC[C@H]1c1cccs1 ZINC000251524797 570905632 /nfs/dbraw/zinc/90/56/32/570905632.db2.gz BZHDWIGTAULBAA-YOEHRIQHSA-N 1 1 399.585 5.114 50 30 GKEAMO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@H+]1CCC[C@H]1c1cccs1 ZINC000251524797 570905637 /nfs/dbraw/zinc/90/56/37/570905637.db2.gz BZHDWIGTAULBAA-YOEHRIQHSA-N 1 1 399.585 5.114 50 30 GKEAMO C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@@H+]1CCC[C@H]1c1cccs1 ZINC000251524786 570905654 /nfs/dbraw/zinc/90/56/54/570905654.db2.gz BZHDWIGTAULBAA-PBHICJAKSA-N 1 1 399.585 5.114 50 30 GKEAMO C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@H+]1CCC[C@H]1c1cccs1 ZINC000251524786 570905657 /nfs/dbraw/zinc/90/56/57/570905657.db2.gz BZHDWIGTAULBAA-PBHICJAKSA-N 1 1 399.585 5.114 50 30 GKEAMO CC[NH+](CC)c1ccc(Nc2c3c(c(C#N)c4nc5ccccc5n42)CCC3)cc1 ZINC000003876900 204021478 /nfs/dbraw/zinc/02/14/78/204021478.db2.gz PTMROWAVFRKDFR-UHFFFAOYSA-N 1 1 395.510 5.438 50 30 GKEAMO Cc1ccc(Cn2cccc2C[N@@H+](CCC(C)C)Cc2ccccc2C#N)cc1 ZINC000096299912 208304432 /nfs/dbraw/zinc/30/44/32/208304432.db2.gz WHSGZMMXZVVYEK-UHFFFAOYSA-N 1 1 385.555 5.765 50 30 GKEAMO Cc1ccc(Cn2cccc2C[N@H+](CCC(C)C)Cc2ccccc2C#N)cc1 ZINC000096299912 208304437 /nfs/dbraw/zinc/30/44/37/208304437.db2.gz WHSGZMMXZVVYEK-UHFFFAOYSA-N 1 1 385.555 5.765 50 30 GKEAMO Cc1cccc(CSc2nc3c(c(-c4cccs4)c2C#N)C[N@@H+](C)CC3)c1 ZINC000019852719 210303077 /nfs/dbraw/zinc/30/30/77/210303077.db2.gz QCENJIAYKQQEPC-UHFFFAOYSA-N 1 1 391.565 5.270 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](CCC)Cc2cccc(OC)c2)o1 ZINC000036203419 518696275 /nfs/dbraw/zinc/69/62/75/518696275.db2.gz QVGXMTNBRSAZIX-UHFFFAOYSA-N 1 1 397.559 5.820 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccc(C)cc2)C(C)C)o1 ZINC000036202800 518696356 /nfs/dbraw/zinc/69/63/56/518696356.db2.gz AJDLRAPKWLTLQR-UHFFFAOYSA-N 1 1 381.560 6.119 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccccc2F)C(C)C)o1 ZINC000036202180 518698760 /nfs/dbraw/zinc/69/87/60/518698760.db2.gz LQVFCRCGOKCKDQ-UHFFFAOYSA-N 1 1 385.523 5.949 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccccc2F)C(C)C)o1 ZINC000036202180 518698767 /nfs/dbraw/zinc/69/87/67/518698767.db2.gz LQVFCRCGOKCKDQ-UHFFFAOYSA-N 1 1 385.523 5.949 50 30 GKEAMO C=CC[N@@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1ccc(C(C)(C)C)cc1 ZINC000035843746 518787658 /nfs/dbraw/zinc/78/76/58/518787658.db2.gz JYAMZDQEEBCAOP-UHFFFAOYSA-N 1 1 390.546 6.161 50 30 GKEAMO CCC1([C@](O)(C#CC[N@@H+](Cc2ccccc2)C(C)C)c2ccccc2)CCCC1 ZINC000057234781 519847622 /nfs/dbraw/zinc/84/76/22/519847622.db2.gz MSKSHBGXNMDJDX-MHZLTWQESA-N 1 1 389.583 5.759 50 30 GKEAMO CN(C)c1ccc(C=[NH+]NC(=Nc2ccccc2)c2ccc3ccccc3n2)cc1 ZINC000006393195 522132679 /nfs/dbraw/zinc/13/26/79/522132679.db2.gz DRUNSDQZZMOASP-NLRVBDNBSA-N 1 1 393.494 5.194 50 30 GKEAMO C[N@H+](CC(=O)NC1(C#N)CCCCC1)[C@@H](c1ccccc1)c1ccc(F)cc1 ZINC000023238227 522403528 /nfs/dbraw/zinc/40/35/28/522403528.db2.gz WHFJSQBRDZYRDD-QFIPXVFZSA-N 1 1 379.479 5.030 50 30 GKEAMO C[N@@H+](CC(=O)NC1(C#N)CCCCC1)[C@@H](c1ccccc1)c1ccc(F)cc1 ZINC000023238227 522403541 /nfs/dbraw/zinc/40/35/41/522403541.db2.gz WHFJSQBRDZYRDD-QFIPXVFZSA-N 1 1 379.479 5.030 50 30 GKEAMO COc1ccc(/C=[NH+]/CC[C@@H](c2ccccc2)[C@@H]2CCOC(C)(C)C2)cc1OC ZINC000004027129 523437519 /nfs/dbraw/zinc/43/75/19/523437519.db2.gz NATKEWUCHCEYAD-WDTPLJCLSA-N 1 1 395.543 5.502 50 30 biogenic GKEAMO COc1ccc(/C=[NH+]/CC[C@H](c2ccccc2)[C@@H]2CCOC(C)(C)C2)cc1OC ZINC000004027131 523438229 /nfs/dbraw/zinc/43/82/29/523438229.db2.gz NATKEWUCHCEYAD-PLSKTMPKSA-N 1 1 395.543 5.502 50 30 biogenic GKEAMO N#Cc1c2c(sc1/[NH+]=C/N(Cc1ccccc1)Cc1ccccc1)CCCCC2 ZINC000002228175 526532577 /nfs/dbraw/zinc/53/25/77/526532577.db2.gz ZKYCUXHBJUVCNS-ZXVVBBHZSA-N 1 1 399.563 6.251 50 30 GKEAMO CCCCCCCCCCCCCC(=O)Nc1c2c([nH+]c3c1CCC3)CCC2 ZINC000008453863 570532051 /nfs/dbraw/zinc/53/20/51/570532051.db2.gz CMBUDWKGIJEWTK-UHFFFAOYSA-N 1 1 384.608 6.699 50 30 GKEAMO C=CCC(O)(CC=C)c1ccc(C[N@H+](CCCOC)Cc2ccc(C)s2)o1 ZINC000036154592 570553184 /nfs/dbraw/zinc/55/31/84/570553184.db2.gz GCLZJCXWCAEDIW-UHFFFAOYSA-N 1 1 389.561 5.028 50 30 GKEAMO C=C(C)C(O)(C(=C)C)c1ccc(C[N@H+](CCC)Cc2ccc(OC)c(OC)c2)o1 ZINC000036156217 570553515 /nfs/dbraw/zinc/55/35/15/570553515.db2.gz LCCDPJLGHFTFHV-UHFFFAOYSA-N 1 1 399.531 5.049 50 30 GKEAMO CCOc1ccccc1O[C@H]1CCCC[C@@H]1[N@H+](CCC#N)Cc1ccccc1 ZINC000044125523 570632038 /nfs/dbraw/zinc/63/20/38/570632038.db2.gz RRUIMUSBHYCRSA-VXKWHMMOSA-N 1 1 378.516 5.191 50 30 GKEAMO CCOc1ccccc1O[C@H]1CCCC[C@@H]1[N@@H+](CCC#N)Cc1ccccc1 ZINC000044125523 570632041 /nfs/dbraw/zinc/63/20/41/570632041.db2.gz RRUIMUSBHYCRSA-VXKWHMMOSA-N 1 1 378.516 5.191 50 30 GKEAMO O=C1C=CC(=[NH+]Nc2ccc(Cl)cc2)C=C1C=Nc1cccc2ccccc21 ZINC000004615566 570672150 /nfs/dbraw/zinc/67/21/50/570672150.db2.gz QZJGUQMMXHNPSY-RVTFTXCGSA-N 1 1 385.854 7.365 50 30 GKEAMO CCCCN(CC)c1ccc(/C=[NH+]\NC(=S)Nc2c(C)cc(C)cc2C)cc1 ZINC000033096937 570809677 /nfs/dbraw/zinc/80/96/77/570809677.db2.gz USRSSIFPWFCXMP-JLPGSUDCSA-N 1 1 396.604 5.559 50 30 GKEAMO CCCc1cc(Nc2ccc([NH+](CC)CC)cc2)n2c3ccccc3nc2c1C#N ZINC000016945806 570918217 /nfs/dbraw/zinc/91/82/17/570918217.db2.gz KFARGXIXVBQTDQ-UHFFFAOYSA-N 1 1 397.526 5.901 50 30 GKEAMO Cc1cccc(Cn2cccc2C[N@H+](CCC(C)C)Cc2ccc(C#N)cc2)c1 ZINC000004798907 570994160 /nfs/dbraw/zinc/99/41/60/570994160.db2.gz YVPYFGQJJWQSCF-UHFFFAOYSA-N 1 1 385.555 5.765 50 30 GKEAMO N#Cc1nc(-c2cccc3ccccc32)oc1NC[C@H]1CCC[N@H+]2CCCC[C@@H]12 ZINC000032624757 206090312 /nfs/dbraw/zinc/09/03/12/206090312.db2.gz INGZDDJORYCRCL-GCJKJVERSA-N 1 1 386.499 5.043 50 30 GKEAMO C=CCC(O)(CC=C)c1ccc(C[N@H+](CCC)Cc2cc(OC)cc(OC)c2)o1 ZINC000036167631 518687228 /nfs/dbraw/zinc/68/72/28/518687228.db2.gz RUQYUAFVJOKXEB-UHFFFAOYSA-N 1 1 399.531 5.049 50 30 GKEAMO C=CCC[C@H](O)C[N@H+](CC=C)Cc1cccn1Cc1ccc(C(C)(C)C)cc1 ZINC000035840742 518722991 /nfs/dbraw/zinc/72/29/91/518722991.db2.gz MJBOLSJCYUVEPZ-DEOSSOPVSA-N 1 1 380.576 5.149 50 30 GKEAMO C[N@@H+](CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)[C@@H]1CCCc2ccccc21 ZINC000082068214 522403495 /nfs/dbraw/zinc/40/34/95/522403495.db2.gz XQHREBADPHVERH-GOSISDBHSA-N 1 1 396.840 5.956 50 30 GKEAMO C[N@@H+](CC#C[C@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000012658984 522417609 /nfs/dbraw/zinc/41/76/09/522417609.db2.gz VSJACZVSLVSJHV-KTIWRFAQSA-N 1 1 389.539 5.219 50 30 biogenic GKEAMO Cc1ccccc1[C@](C#N)(CCCN1CC[NH+](Cc2ccccc2)CC1)C(C)C ZINC000022862077 525448858 /nfs/dbraw/zinc/44/88/58/525448858.db2.gz BRHRMMVVOGSIJY-SANMLTNESA-N 1 1 389.587 5.010 50 30 GKEAMO O=C1C=C2CC[N@@H+](C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2S1 ZINC000071186566 526959711 /nfs/dbraw/zinc/95/97/11/526959711.db2.gz KIURFOBHIAJEED-DEOSSOPVSA-N 1 1 397.543 5.253 50 30 GKEAMO O=C1C=C2CC[N@H+](C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H]2S1 ZINC000071186566 526959718 /nfs/dbraw/zinc/95/97/18/526959718.db2.gz KIURFOBHIAJEED-DEOSSOPVSA-N 1 1 397.543 5.253 50 30 GKEAMO O=C1C=C2CC[N@@H+](C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H]2S1 ZINC000071186566 526959725 /nfs/dbraw/zinc/95/97/25/526959725.db2.gz KIURFOBHIAJEED-DEOSSOPVSA-N 1 1 397.543 5.253 50 30 GKEAMO C[C@H](C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)[N@H+](C)Cc1ccccc1 ZINC000049595346 570270701 /nfs/dbraw/zinc/27/07/01/570270701.db2.gz XPWFVXPFZHLKHB-CYBMUJFWSA-N 1 1 387.455 5.197 50 30 GKEAMO C[C@H](C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)[N@@H+](C)Cc1ccccc1 ZINC000049595346 570270705 /nfs/dbraw/zinc/27/07/05/570270705.db2.gz XPWFVXPFZHLKHB-CYBMUJFWSA-N 1 1 387.455 5.197 50 30 GKEAMO Cc1ccccc1CSc1nc2c(c(-c3ccsc3)c1C#N)C[N@@H+](C)CC2 ZINC000035238029 570276801 /nfs/dbraw/zinc/27/68/01/570276801.db2.gz GBHJUVUFYFHBOQ-UHFFFAOYSA-N 1 1 391.565 5.270 50 30 GKEAMO O=C1C=C2C[N@@H+](C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2S1 ZINC000022066873 570304348 /nfs/dbraw/zinc/30/43/48/570304348.db2.gz QWWKINCXTMBNIV-XMMPIXPASA-N 1 1 397.543 5.253 50 30 in-vitro GKEAMO O=C1C=C2C[N@H+](C(c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@H]2S1 ZINC000022066873 570304351 /nfs/dbraw/zinc/30/43/51/570304351.db2.gz QWWKINCXTMBNIV-XMMPIXPASA-N 1 1 397.543 5.253 50 30 in-vitro GKEAMO O=C1C=C2C[N@@H+](C(c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@H]2S1 ZINC000022066873 570304352 /nfs/dbraw/zinc/30/43/52/570304352.db2.gz QWWKINCXTMBNIV-XMMPIXPASA-N 1 1 397.543 5.253 50 30 in-vitro GKEAMO C/C(=N\N1CC[NH+](Cc2ccc(C)cc2)CC1)c1ccc(-c2ccccc2)cc1 ZINC000025575277 570415971 /nfs/dbraw/zinc/41/59/71/570415971.db2.gz FYJJOOIMWWIEJC-HPNDGRJYSA-N 1 1 383.539 5.204 50 30 GKEAMO CC(C)C[N@@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1cccc(C#N)c1 ZINC000035840990 570463327 /nfs/dbraw/zinc/46/33/27/570463327.db2.gz BCRZSWWFIXIQCI-UHFFFAOYSA-N 1 1 375.491 5.205 50 30 GKEAMO CC(C)[C@@H](C)[N@@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1cccc(C#N)c1 ZINC000035841013 570463397 /nfs/dbraw/zinc/46/33/97/570463397.db2.gz QRGGGHZEKCHDIU-HXUWFJFHSA-N 1 1 389.518 5.594 50 30 GKEAMO Cc1cc(Cl)ccc1N=CN(C)SN(C)C=[NH+]c1ccc(Cl)cc1C ZINC000257358521 570720115 /nfs/dbraw/zinc/72/01/15/570720115.db2.gz UYJZGLGFNRHHFM-UHFFFAOYSA-N 1 1 395.359 6.057 50 30 GKEAMO CCCN(CC)c1ccc(/C=[NH+]\NC(=S)Nc2ccc(C(C)C)cc2)cc1 ZINC000033096928 570809738 /nfs/dbraw/zinc/80/97/38/570809738.db2.gz XTNUWTPYFUQXSP-KQWNVCNZSA-N 1 1 382.577 5.367 50 30 GKEAMO O=C1C=CC(=[NH+]Nc2cccc(Cl)c2)C=C1C=Nc1cccc2ccccc21 ZINC000004548473 570859852 /nfs/dbraw/zinc/85/98/52/570859852.db2.gz PFCASCOSTZVEME-RVTFTXCGSA-N 1 1 385.854 7.365 50 30 GKEAMO N#CC1CC[NH+](Cc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)CC1 ZINC000072476571 570882389 /nfs/dbraw/zinc/88/23/89/570882389.db2.gz DBNVFZVAJRCJFC-UHFFFAOYSA-N 1 1 394.881 5.067 50 30 GKEAMO C[N@@H+](CC#C[C@]1(C)CC[C@@H]2[C@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000004027752 570907454 /nfs/dbraw/zinc/90/74/54/570907454.db2.gz VSJACZVSLVSJHV-QIGHUWCUSA-N 1 1 389.539 5.219 50 30 biogenic GKEAMO C=CC[N@@H+]1CC[C@H](Cn2cnc(-c3ccccc3)c2-c2ccccc2OCC)C1 ZINC000065374764 571000245 /nfs/dbraw/zinc/00/02/45/571000245.db2.gz XPEOKIAFGFWFCO-FQEVSTJZSA-N 1 1 387.527 5.124 50 30 GKEAMO C=CC[N@@H+](Cc1cccn1Cc1cccc(C(F)(F)F)c1)Cc1ccccc1C ZINC000004794315 212080276 /nfs/dbraw/zinc/08/02/76/212080276.db2.gz BJBYYKWAEBDHMM-UHFFFAOYSA-N 1 1 398.472 6.052 50 30 GKEAMO Cc1c2c(c(C)n1N=CC1=CC(=[NH+]Nc3ccccc3)C=CC1=O)c(C)nnc2C ZINC000004811779 204077719 /nfs/dbraw/zinc/07/77/19/204077719.db2.gz ULYVTNIUEFRVMK-AHTYHGOYSA-N 1 1 398.470 5.668 50 30 GKEAMO C#CCOc1ccccc1C[NH2+][C@H](c1ccccc1)c1ccc(OC(F)F)cc1 ZINC000007988735 209160970 /nfs/dbraw/zinc/16/09/70/209160970.db2.gz ZGFJRYLZAHOKSZ-HSZRJFAPSA-N 1 1 393.433 5.179 50 30 GKEAMO C=CCOc1cccc([C@@H](Nc2cccc(C)[nH+]2)c2ccc3cccnc3c2O)c1 ZINC000015015711 206247116 /nfs/dbraw/zinc/24/71/16/206247116.db2.gz PUKGHUXPNZRMAT-HSZRJFAPSA-N 1 1 397.478 5.410 50 30 GKEAMO CSC[C@H](C(=O)NC[C@@H]1CCCC[N@@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000328593771 533764286 /nfs/dbraw/zinc/76/42/86/533764286.db2.gz GZXJBBXFVZOULG-GMAHTHKFSA-N 1 1 396.600 5.392 50 30 GKEAMO C=C(C)C(O)(C(=C)C)c1ccc(C[N@H+](Cc2ccccc2C)C[C@H]2CCCO2)o1 ZINC000036203232 518587500 /nfs/dbraw/zinc/58/75/00/518587500.db2.gz DQUIIVKBPMEPCK-JOCHJYFZSA-N 1 1 395.543 5.109 50 30 GKEAMO C=C(C)C(O)(C(=C)C)c1ccc(C[N@@H+](Cc2ccccc2OC)[C@@H](C)CC)o1 ZINC000036167801 518587633 /nfs/dbraw/zinc/58/76/33/518587633.db2.gz XMSXBDNJFMGMHA-IBGZPJMESA-N 1 1 383.532 5.429 50 30 GKEAMO C=CCC(O)(CC=C)c1ccc(C[N@@H+](Cc2ccccc2OC)CC(C)C)o1 ZINC000036167820 518688997 /nfs/dbraw/zinc/68/89/97/518688997.db2.gz XVGLBSHPWXLOLW-UHFFFAOYSA-N 1 1 383.532 5.286 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccc(C)cc2)C2CC2)o1 ZINC000036202819 518696127 /nfs/dbraw/zinc/69/61/27/518696127.db2.gz DZULZRCCYLWJPV-UHFFFAOYSA-N 1 1 379.544 5.873 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](CCC)Cc2ccc(C)cc2)o1 ZINC000036202861 518696374 /nfs/dbraw/zinc/69/63/74/518696374.db2.gz QHEMMKCYACDHHD-UHFFFAOYSA-N 1 1 381.560 6.120 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](CCC)Cc2ccccc2OC)o1 ZINC000036167853 518697189 /nfs/dbraw/zinc/69/71/89/518697189.db2.gz AKSIZAMLXZQYPP-UHFFFAOYSA-N 1 1 397.559 5.820 50 30 GKEAMO C=CCC[C@@H](O)C[N@H+](Cc1cccn1Cc1ccc(F)cc1)CC1CCCCC1 ZINC000035840591 518717498 /nfs/dbraw/zinc/71/74/98/518717498.db2.gz QOBOXFRWYBHPJF-RUZDIDTESA-N 1 1 398.566 5.385 50 30 GKEAMO CC(C)[N@@H+](CC#CCC(O)(c1ccccc1)c1ccccc1)Cc1ccccc1 ZINC000055468439 519635109 /nfs/dbraw/zinc/63/51/09/519635109.db2.gz NXYBZHKOCPVJPI-UHFFFAOYSA-N 1 1 383.535 5.227 50 30 GKEAMO CCCCCCCCCCCCCCCCCC[N@H+]1CCC[C@@H](C(N)=O)C1 ZINC000101014534 519994593 /nfs/dbraw/zinc/99/45/93/519994593.db2.gz LDWKQNZRXXFKDS-HSZRJFAPSA-N 1 1 380.661 6.445 50 30 GKEAMO COc1ccc(/C=[NH+]/CC[C@@H](c2ccccc2)[C@H]2CCOC(C)(C)C2)cc1OC ZINC000004027130 523439073 /nfs/dbraw/zinc/43/90/73/523439073.db2.gz NATKEWUCHCEYAD-QPFNJAHXSA-N 1 1 395.543 5.502 50 30 biogenic GKEAMO COc1ccc(CC[NH+]=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1OC ZINC000006170740 523952221 /nfs/dbraw/zinc/95/22/21/523952221.db2.gz FMFWMFHPZSJNHF-UHFFFAOYSA-N 1 1 381.422 5.062 50 30 GKEAMO Cc1ccc(C[NH+]2CCN(/N=C/c3c4ccccc4cc4ccccc43)CC2)cc1 ZINC000020101745 524453469 /nfs/dbraw/zinc/45/34/69/524453469.db2.gz PGIXTEXPTDLBHA-TURZUDJPSA-N 1 1 393.534 5.453 50 30 GKEAMO Cc1ccc(C[NH+]2CCN(/N=C\c3c4ccccc4cc4ccccc43)CC2)cc1 ZINC000019826036 524455110 /nfs/dbraw/zinc/45/51/10/524455110.db2.gz PGIXTEXPTDLBHA-USHMODERSA-N 1 1 393.534 5.453 50 30 GKEAMO Cc1ccccc1[C@](C#N)(CCC[N@@H+](C)Cc1ccc(N(C)C)cc1)C(C)C ZINC000005571334 525448320 /nfs/dbraw/zinc/44/83/20/525448320.db2.gz MLLGTCLDZBGQAZ-VWLOTQADSA-N 1 1 377.576 5.391 50 30 GKEAMO O=C1/C(=N\c2ccc3ccccc3c2)c2ccccc2N1C[NH+]1CCCCCC1 ZINC000016545730 526949259 /nfs/dbraw/zinc/94/92/59/526949259.db2.gz VNIYKAPZBCZFHA-LCUIJRPUSA-N 1 1 383.495 5.141 50 30 GKEAMO O=C1C=C2CC[N@@H+](C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2S1 ZINC000071186565 526960259 /nfs/dbraw/zinc/96/02/59/526960259.db2.gz KIURFOBHIAJEED-XMMPIXPASA-N 1 1 397.543 5.253 50 30 GKEAMO O=C1C=C2CC[N@H+](C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H]2S1 ZINC000071186565 526960263 /nfs/dbraw/zinc/96/02/63/526960263.db2.gz KIURFOBHIAJEED-XMMPIXPASA-N 1 1 397.543 5.253 50 30 GKEAMO O=C1C=C2CC[N@@H+](C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H]2S1 ZINC000071186565 526960268 /nfs/dbraw/zinc/96/02/68/526960268.db2.gz KIURFOBHIAJEED-XMMPIXPASA-N 1 1 397.543 5.253 50 30 GKEAMO O=C(Nc1ccc(Cl)cc1)ON=C1C[C@H]2CCC[C@@H](C1)[N@@H+]2Cc1ccccc1 ZINC000004363450 527180948 /nfs/dbraw/zinc/18/09/48/527180948.db2.gz XCHWNTBTPUAJKD-OYRHEFFESA-N 1 1 397.906 5.462 50 30 GKEAMO C[NH+]=C(Nc1ccc(Cl)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049772142 570272127 /nfs/dbraw/zinc/27/21/27/570272127.db2.gz SADFJJGSEJGTAG-UHFFFAOYSA-N 1 1 380.719 5.675 50 30 GKEAMO CC(C)(C)/N=C1\[C@H]([NH+]2CCCC2)C(C)(C)C(=S)N1c1ccccc1Cl ZINC000015861650 570278139 /nfs/dbraw/zinc/27/81/39/570278139.db2.gz KPOIIIAZYYLYRA-MXVUGKIDSA-N 1 1 377.985 5.175 50 30 GKEAMO Cc1cccc(C(=[NH2+])NOC(=O)N2c3ccccc3Sc3ccccc32)c1 ZINC000004675803 570392635 /nfs/dbraw/zinc/39/26/35/570392635.db2.gz SBYRWVNUDAYZTF-UHFFFAOYSA-N 1 1 375.453 5.055 50 30 GKEAMO CCOc1ccccc1O[C@@H]1CCCC[C@H]1[N@H+](CCC#N)Cc1ccccc1 ZINC000044125527 570632008 /nfs/dbraw/zinc/63/20/08/570632008.db2.gz RRUIMUSBHYCRSA-FGZHOGPDSA-N 1 1 378.516 5.191 50 30 GKEAMO CCOc1ccccc1O[C@@H]1CCCC[C@H]1[N@@H+](CCC#N)Cc1ccccc1 ZINC000044125527 570632009 /nfs/dbraw/zinc/63/20/09/570632009.db2.gz RRUIMUSBHYCRSA-FGZHOGPDSA-N 1 1 378.516 5.191 50 30 GKEAMO C=CCOc1ccc([C@H](Nc2cccc(C)[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000005799001 571043886 /nfs/dbraw/zinc/04/38/86/571043886.db2.gz VWEBPVNAMWIUPI-QHCPKHFHSA-N 1 1 397.478 5.410 50 30 GKEAMO Cc1ccc(C(=[NH2+])NOC(=O)N2c3ccccc3Sc3ccccc32)cc1 ZINC000004819864 204079323 /nfs/dbraw/zinc/07/93/23/204079323.db2.gz LMGYGBZEKDERAB-UHFFFAOYSA-N 1 1 375.453 5.055 50 30 GKEAMO N#Cc1nc(-c2cccc3ccccc32)oc1NC[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000032124526 206088447 /nfs/dbraw/zinc/08/84/47/206088447.db2.gz INGZDDJORYCRCL-PGRDOPGGSA-N 1 1 386.499 5.043 50 30 biogenic GKEAMO C[N@H+]1CCc2nc(SCc3ccc(F)cc3)c(C#N)c(-c3cccs3)c2C1 ZINC000020073727 210314644 /nfs/dbraw/zinc/31/46/44/210314644.db2.gz LKPKNXACCIFVPX-UHFFFAOYSA-N 1 1 395.528 5.101 50 30 GKEAMO C/C(=[NH+]/OCc1ccccc1[N+](=O)[O-])c1cccc(N2Cc3ccccc3C2)c1 ZINC000004051095 518457514 /nfs/dbraw/zinc/45/75/14/518457514.db2.gz VFETZAQHXWAIRR-ULJHMMPZSA-N 1 1 387.439 5.056 50 30 GKEAMO C=C(C)C(O)(C(=C)C)c1ccc(C[N@H+](Cc2ccccc2C)C[C@@H]2CCCO2)o1 ZINC000036203228 518587192 /nfs/dbraw/zinc/58/71/92/518587192.db2.gz DQUIIVKBPMEPCK-QFIPXVFZSA-N 1 1 395.543 5.109 50 30 GKEAMO CC(C)(C)[N@@H+](CC#CCC1(O)c2ccccc2-c2ccccc21)Cc1ccccc1 ZINC000057234779 518699412 /nfs/dbraw/zinc/69/94/12/518699412.db2.gz UNBHKGYTWCLBLW-UHFFFAOYSA-N 1 1 395.546 5.597 50 30 GKEAMO CC(C)(C)[N@@H+](CC#CCC(O)(c1ccccc1)c1ccccc1)Cc1ccccc1 ZINC000057234778 518700654 /nfs/dbraw/zinc/70/06/54/518700654.db2.gz UPCKYCMGVDRUJI-UHFFFAOYSA-N 1 1 397.562 5.617 50 30 GKEAMO CC(C)[N@@H+](CC#CC[C@@](O)(c1ccccc1)C1CCCC1)Cc1ccccc1 ZINC000057284714 519635616 /nfs/dbraw/zinc/63/56/16/519635616.db2.gz KKXBTQQZUDEKSQ-AREMUKBSSA-N 1 1 375.556 5.369 50 30 GKEAMO CCOc1ccc(NC=C(C=[NH+]c2ccc(OCC)cc2)c2ccccc2)cc1 ZINC000005327609 520858821 /nfs/dbraw/zinc/85/88/21/520858821.db2.gz HDVGMQXYNJZWAK-ZFTLBGMFSA-N 1 1 386.495 6.340 50 30 GKEAMO C[N@@H+](CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)[C@H]1CCCc2ccccc21 ZINC000082068215 522404739 /nfs/dbraw/zinc/40/47/39/522404739.db2.gz XQHREBADPHVERH-SFHVURJKSA-N 1 1 396.840 5.956 50 30 GKEAMO Cc1ccccc1[C@@](C#N)(CCC[N@@H+](C)Cc1ccc(N(C)C)cc1)C(C)C ZINC000005571335 525396098 /nfs/dbraw/zinc/39/60/98/525396098.db2.gz MLLGTCLDZBGQAZ-RUZDIDTESA-N 1 1 377.576 5.391 50 30 GKEAMO Cc1ccccc1[C@@](C#N)(CCCN1CC[NH+](Cc2ccccc2)CC1)C(C)C ZINC000022862083 525397278 /nfs/dbraw/zinc/39/72/78/525397278.db2.gz BRHRMMVVOGSIJY-AREMUKBSSA-N 1 1 389.587 5.010 50 30 GKEAMO Clc1cccc(/C=N/N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000019771434 526974697 /nfs/dbraw/zinc/97/46/97/526974697.db2.gz URCVMOMVYOGAMN-LGUFXXKBSA-N 1 1 389.930 5.081 50 30 GKEAMO CCCN(CC)c1ccc(/C=[NH+]\NC(=S)Nc2c(C)cc(C)cc2C)cc1 ZINC000033096952 528005404 /nfs/dbraw/zinc/00/54/04/528005404.db2.gz XWPNQVCGPYBFQM-HAHDFKILSA-N 1 1 382.577 5.169 50 30 GKEAMO C[C@@H](C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)[N@H+](C)Cc1ccccc1 ZINC000049595344 570270752 /nfs/dbraw/zinc/27/07/52/570270752.db2.gz XPWFVXPFZHLKHB-ZDUSSCGKSA-N 1 1 387.455 5.197 50 30 GKEAMO C[C@@H](C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)[N@@H+](C)Cc1ccccc1 ZINC000049595344 570270755 /nfs/dbraw/zinc/27/07/55/570270755.db2.gz XPWFVXPFZHLKHB-ZDUSSCGKSA-N 1 1 387.455 5.197 50 30 GKEAMO CN(C)c1ccc(C(NN=Cc2ccc(Cl)cc2)=[NH+]c2ccccc2)cc1 ZINC000034870453 570342270 /nfs/dbraw/zinc/34/22/70/570342270.db2.gz BMZPQDHSBSKONL-UHFFFAOYSA-N 1 1 376.891 5.299 50 30 GKEAMO CC(C)CN(CC(C)C)C(=[NH+]c1ccccc1)C(c1ccccc1)c1ccccc1 ZINC000006364465 570401715 /nfs/dbraw/zinc/40/17/15/570401715.db2.gz PVVFUCUKJAOPFD-UHFFFAOYSA-N 1 1 398.594 7.163 50 30 GKEAMO CCCCN(CC)c1ccc(/C=[NH+]\NC(=S)Nc2ccc(C)cc2C)cc1 ZINC000033096939 570809777 /nfs/dbraw/zinc/80/97/77/570809777.db2.gz DFAQIMVKTVJBOS-KQWNVCNZSA-N 1 1 382.577 5.250 50 30 GKEAMO CCCCOc1ccc(C(=O)C=CNc2ccc([NH+](CC)CC)cc2C)cc1 ZINC000044842993 570979789 /nfs/dbraw/zinc/97/97/89/570979789.db2.gz GQZSMMLUJKWMKN-FOCLMDBBSA-N 1 1 380.532 5.829 50 30 GKEAMO Cc1cc(-c2nn(-c3ccccc3F)cc2C[NH+]2CCC(C#N)CC2)c(C)s1 ZINC000072426640 230952210 /nfs/dbraw/zinc/95/22/10/230952210.db2.gz NLGKIFFARBFDFO-UHFFFAOYSA-N 1 1 394.519 5.092 50 30 GKEAMO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@@H+]1CCC[C@@H]1c1cccs1 ZINC000009578852 204317034 /nfs/dbraw/zinc/31/70/34/204317034.db2.gz BZHDWIGTAULBAA-WMLDXEAASA-N 1 1 399.585 5.114 50 30 GKEAMO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@H+]1CCC[C@@H]1c1cccs1 ZINC000009578852 204317036 /nfs/dbraw/zinc/31/70/36/204317036.db2.gz BZHDWIGTAULBAA-WMLDXEAASA-N 1 1 399.585 5.114 50 30 GKEAMO C=CCNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(C(F)(F)F)c1 ZINC000002974806 206033774 /nfs/dbraw/zinc/03/37/74/206033774.db2.gz VVUDMWIXXLBNNL-UHFFFAOYSA-N 1 1 394.400 5.704 50 30 GKEAMO CSC[C@H](C(=O)NC[C@H]1CCCC[N@@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000328593770 533764681 /nfs/dbraw/zinc/76/46/81/533764681.db2.gz GZXJBBXFVZOULG-GGAORHGYSA-N 1 1 396.600 5.392 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](CCC)Cc2ccccc2F)o1 ZINC000036202256 518697056 /nfs/dbraw/zinc/69/70/56/518697056.db2.gz JAAYJZTWLAPKAW-UHFFFAOYSA-N 1 1 385.523 5.951 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](CCC)Cc2ccccc2F)o1 ZINC000036202256 518697063 /nfs/dbraw/zinc/69/70/63/518697063.db2.gz JAAYJZTWLAPKAW-UHFFFAOYSA-N 1 1 385.523 5.951 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccccc2C)C2CC2)o1 ZINC000036203291 518697755 /nfs/dbraw/zinc/69/77/55/518697755.db2.gz WUWVEDSEXSSEER-UHFFFAOYSA-N 1 1 379.544 5.873 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccc(F)cc2)CC(C)C)o1 ZINC000036167728 518698410 /nfs/dbraw/zinc/69/84/10/518698410.db2.gz CAIMNGHAQNLZGM-UHFFFAOYSA-N 1 1 399.550 6.197 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccccc2C)C(C)C)o1 ZINC000036203262 518698468 /nfs/dbraw/zinc/69/84/68/518698468.db2.gz GXHMUVXNSHIIKN-UHFFFAOYSA-N 1 1 381.560 6.119 50 30 GKEAMO CCCCC(=O)NC(Nc1ccc(OC)cc1)=[NH+]CCc1c[nH]c2ccccc12 ZINC000032943184 519887199 /nfs/dbraw/zinc/88/71/99/519887199.db2.gz SMYCAGDEOPYXQW-UHFFFAOYSA-N 1 1 392.503 5.143 50 30 GKEAMO CCCCCCCCCCCCCCCc1cc(=O)n(CC[NH+](CC)CC)[nH]1 ZINC000100854427 519990801 /nfs/dbraw/zinc/99/08/01/519990801.db2.gz XXDFFKVMSXTAPC-UHFFFAOYSA-N 1 1 393.660 6.398 50 30 GKEAMO C[N@H+](CC(=O)NC1(C#N)CCCCC1)[C@H](c1ccccc1)c1ccc(F)cc1 ZINC000023238229 522403747 /nfs/dbraw/zinc/40/37/47/522403747.db2.gz WHFJSQBRDZYRDD-JOCHJYFZSA-N 1 1 379.479 5.030 50 30 GKEAMO C[N@@H+](CC(=O)NC1(C#N)CCCCC1)[C@H](c1ccccc1)c1ccc(F)cc1 ZINC000023238229 522403755 /nfs/dbraw/zinc/40/37/55/522403755.db2.gz WHFJSQBRDZYRDD-JOCHJYFZSA-N 1 1 379.479 5.030 50 30 GKEAMO CC(C)(C)[N@@H+](CC#CC[C@@](O)(c1ccccc1)C1CCCC1)Cc1ccccc1 ZINC000096194478 526277421 /nfs/dbraw/zinc/27/74/21/526277421.db2.gz GNVIQKGQOCQHKI-HHHXNRCGSA-N 1 1 389.583 5.759 50 30 GKEAMO CCCCN(CC)c1ccc(/C=[NH+]\NC(=S)Nc2ccccc2CC)cc1 ZINC000033096935 528395973 /nfs/dbraw/zinc/39/59/73/528395973.db2.gz FYDBSRMJETXMPE-QJOMJCCJSA-N 1 1 382.577 5.196 50 30 GKEAMO Cc1cccc(Cn2cccc2C[N@@H+](Cc2ccc(C#N)cc2)[C@@H](C)C(C)C)c1 ZINC000004914430 570363817 /nfs/dbraw/zinc/36/38/17/570363817.db2.gz ALKCCOWAEMXNTG-QFIPXVFZSA-N 1 1 385.555 5.763 50 30 GKEAMO O=C(CC[N@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1cccc2ccccc21 ZINC000028887755 570466057 /nfs/dbraw/zinc/46/60/57/570466057.db2.gz RLZNTLMRNBDOMS-IBGZPJMESA-N 1 1 394.540 5.561 50 30 GKEAMO CCCCCCCCCCCCCC(=O)Nc1c2c([nH+]c3c1CCCC3)CCC2 ZINC000008397405 570531144 /nfs/dbraw/zinc/53/11/44/570531144.db2.gz BCWBDPOIAMHLRD-UHFFFAOYSA-N 1 1 398.635 7.089 50 30 GKEAMO CCOc1ccccc1O[C@@H]1CCCC[C@@H]1[N@H+](CCC#N)Cc1ccccc1 ZINC000044125519 570632004 /nfs/dbraw/zinc/63/20/04/570632004.db2.gz RRUIMUSBHYCRSA-FCHUYYIVSA-N 1 1 378.516 5.191 50 30 GKEAMO CCOc1ccccc1O[C@@H]1CCCC[C@@H]1[N@@H+](CCC#N)Cc1ccccc1 ZINC000044125519 570632005 /nfs/dbraw/zinc/63/20/05/570632005.db2.gz RRUIMUSBHYCRSA-FCHUYYIVSA-N 1 1 378.516 5.191 50 30 GKEAMO CCCCN(CC)c1ccc(/C=[NH+]\NC(=S)Nc2c(C)cccc2C)cc1 ZINC000033096934 570809790 /nfs/dbraw/zinc/80/97/90/570809790.db2.gz ZVHIFJAECDPDCW-KQWNVCNZSA-N 1 1 382.577 5.250 50 30 GKEAMO C=CC[N@@H+]1CC[C@@H](Cn2cnc(-c3ccccc3)c2-c2ccccc2OCC)C1 ZINC000065374762 571000306 /nfs/dbraw/zinc/00/03/06/571000306.db2.gz XPEOKIAFGFWFCO-HXUWFJFHSA-N 1 1 387.527 5.124 50 30 GKEAMO CC(C)(C)/N=C1\[C@@H]([NH+]2CCCC2)C(C)(C)C(=S)N1c1ccccc1Cl ZINC000015861649 210174146 /nfs/dbraw/zinc/17/41/46/210174146.db2.gz KPOIIIAZYYLYRA-VBUUPXLYSA-N 1 1 377.985 5.175 50 30 GKEAMO Cc1ccccc1Cn1cccc1C[N@@H+](CCC(C)C)Cc1ccccc1C#N ZINC000096299918 208304772 /nfs/dbraw/zinc/30/47/72/208304772.db2.gz OADOQMOAVGBDRH-UHFFFAOYSA-N 1 1 385.555 5.765 50 30 GKEAMO Cc1ccccc1Cn1cccc1C[N@H+](CCC(C)C)Cc1ccccc1C#N ZINC000096299918 208304779 /nfs/dbraw/zinc/30/47/79/208304779.db2.gz OADOQMOAVGBDRH-UHFFFAOYSA-N 1 1 385.555 5.765 50 30 GKEAMO CCC[N@H+](Cc1nnc(-c2ccco2)o1)Cc1ccc(-c2ccccc2C#N)cc1 ZINC000012974848 221251026 /nfs/dbraw/zinc/25/10/26/221251026.db2.gz KWPOLHRLYNAHBB-UHFFFAOYSA-N 1 1 398.466 5.280 50 30 GKEAMO CCC[N@@H+](Cc1nnc(-c2ccco2)o1)Cc1ccc(-c2ccccc2C#N)cc1 ZINC000012974848 221251030 /nfs/dbraw/zinc/25/10/30/221251030.db2.gz KWPOLHRLYNAHBB-UHFFFAOYSA-N 1 1 398.466 5.280 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](CCOC)Cc2ccc(C)cc2)o1 ZINC000036157182 518695721 /nfs/dbraw/zinc/69/57/21/518695721.db2.gz URLASOZACPNYRD-UHFFFAOYSA-N 1 1 397.559 5.357 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccc(C)o2)CC(C)C)o1 ZINC000036202562 518697852 /nfs/dbraw/zinc/69/78/52/518697852.db2.gz NDGACOMIAAHAKP-UHFFFAOYSA-N 1 1 385.548 5.959 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccc(C)s2)C(C)C)o1 ZINC000036203617 518698573 /nfs/dbraw/zinc/69/85/73/518698573.db2.gz ONFIHXMXXZQONL-UHFFFAOYSA-N 1 1 387.589 6.180 50 30 GKEAMO CCCCCCCCCC(=O)Nc1ccc2[nH]cc(CC[NH+]3CCOCC3)c2c1 ZINC000102998532 519977090 /nfs/dbraw/zinc/97/70/90/519977090.db2.gz VNKBSLMRJKDVAJ-UHFFFAOYSA-N 1 1 399.579 5.122 50 30 GKEAMO CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1cc[nH+]c1C ZINC000050860233 520047710 /nfs/dbraw/zinc/04/77/10/520047710.db2.gz VRHUPEKLAIZPJT-UHFFFAOYSA-N 1 1 399.542 6.065 50 30 GKEAMO CCCCN(C)c1ccc(/C=[NH+]/NC(=S)Nc2c(C)cc(C)cc2C)cc1 ZINC000003049635 520433085 /nfs/dbraw/zinc/43/30/85/520433085.db2.gz VDUQKVAPNWAPOP-HZHRSRAPSA-N 1 1 382.577 5.169 50 30 GKEAMO COc1ccc(/C=[NH+]/CC[C@]2(c3ccccc3)CCOC(C)(C)C2)cc1OC ZINC000096448094 523436874 /nfs/dbraw/zinc/43/68/74/523436874.db2.gz KTHVRAMBASNPCB-IOCYEQIYSA-N 1 1 381.516 5.040 50 30 biogenic GKEAMO Cc1ccccc1C(=[NH2+])NOC(=O)N1c2ccccc2Sc2ccccc21 ZINC000005065161 525037190 /nfs/dbraw/zinc/03/71/90/525037190.db2.gz QBRJYEBDYOZYDN-UHFFFAOYSA-N 1 1 375.453 5.055 50 30 GKEAMO CSc1ccccc1NC(=O)C[N@H+](C)C(c1ccccc1)c1ccccc1 ZINC000082087962 526144707 /nfs/dbraw/zinc/14/47/07/526144707.db2.gz LWQYMMWRVUULIV-UHFFFAOYSA-N 1 1 376.525 5.718 50 30 GKEAMO CSc1ccccc1NC(=O)C[N@@H+](C)C(c1ccccc1)c1ccccc1 ZINC000082087962 526144715 /nfs/dbraw/zinc/14/47/15/526144715.db2.gz LWQYMMWRVUULIV-UHFFFAOYSA-N 1 1 376.525 5.718 50 30 GKEAMO C=CCOc1cccc([C@H](Nc2cc(C)cc[nH+]2)c2ccc3cccnc3c2O)c1 ZINC000015016644 570246820 /nfs/dbraw/zinc/24/68/20/570246820.db2.gz PHPTWPMNDLTACF-QHCPKHFHSA-N 1 1 397.478 5.410 50 30 GKEAMO N#Cc1cccc(C[N@H+]2CCc3c4c(sc3[C@H]2c2ccccc2)CCCC4)c1 ZINC000015864846 570280146 /nfs/dbraw/zinc/28/01/46/570280146.db2.gz ZOUUWIFOGNYIFF-XMMPIXPASA-N 1 1 384.548 5.646 50 30 GKEAMO N#Cc1nc(-c2cccc3ccccc32)oc1NC[C@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000035633423 570404909 /nfs/dbraw/zinc/40/49/09/570404909.db2.gz INGZDDJORYCRCL-XMSQKQJNSA-N 1 1 386.499 5.043 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccc(OC)cc2)C2CC2)o1 ZINC000036156182 570553756 /nfs/dbraw/zinc/55/37/56/570553756.db2.gz MHARIMHAGCPMNJ-UHFFFAOYSA-N 1 1 395.543 5.573 50 30 GKEAMO N#Cc1nc(-c2cccc3ccccc32)oc1NC[C@@H]1CCC[N@H+]2CCCC[C@@H]12 ZINC000032624756 570709229 /nfs/dbraw/zinc/70/92/29/570709229.db2.gz INGZDDJORYCRCL-AVRDEDQJSA-N 1 1 386.499 5.043 50 30 GKEAMO CCCCN(C)c1ccc(/C=[NH+]\NC(=S)Nc2ccc(C(C)C)cc2)cc1 ZINC000033096919 570809666 /nfs/dbraw/zinc/80/96/66/570809666.db2.gz KROIYKKWSGCVHV-KQWNVCNZSA-N 1 1 382.577 5.367 50 30 GKEAMO CCCCN(CC)c1ccc(/C=[NH+]\NC(=S)Nc2ccc(C(C)C)cc2)cc1 ZINC000033096933 570809795 /nfs/dbraw/zinc/80/97/95/570809795.db2.gz VCAQAWZSGOQFMG-ULJHMMPZSA-N 1 1 396.604 5.757 50 30 GKEAMO C[N@@H+](CC#C[C@]1(C)CC[C@H]2[C@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000004027753 570907498 /nfs/dbraw/zinc/90/74/98/570907498.db2.gz VSJACZVSLVSJHV-GGBSJPMNSA-N 1 1 389.539 5.219 50 30 biogenic GKEAMO C=CCOc1ccc([C@@H](Nc2cccc(C)[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000005799005 571043871 /nfs/dbraw/zinc/04/38/71/571043871.db2.gz VWEBPVNAMWIUPI-HSZRJFAPSA-N 1 1 397.478 5.410 50 30 GKEAMO N#Cc1cccc(C[N@H+]2CCc3c4c(sc3[C@@H]2c2ccccc2)CCCC4)c1 ZINC000015864845 210176104 /nfs/dbraw/zinc/17/61/04/210176104.db2.gz ZOUUWIFOGNYIFF-DEOSSOPVSA-N 1 1 384.548 5.646 50 30 GKEAMO Cc1cccc(Cn2cccc2C[N@@H+](Cc2ccc(C#N)cc2)[C@H](C)C(C)C)c1 ZINC000004914440 204090937 /nfs/dbraw/zinc/09/09/37/204090937.db2.gz ALKCCOWAEMXNTG-JOCHJYFZSA-N 1 1 385.555 5.763 50 30 GKEAMO C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@@H+]1CCC[C@@H]1c1cccs1 ZINC000009578853 204316717 /nfs/dbraw/zinc/31/67/17/204316717.db2.gz BZHDWIGTAULBAA-RHSMWYFYSA-N 1 1 399.585 5.114 50 30 GKEAMO C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@H+]1CCC[C@@H]1c1cccs1 ZINC000009578853 204316720 /nfs/dbraw/zinc/31/67/20/204316720.db2.gz BZHDWIGTAULBAA-RHSMWYFYSA-N 1 1 399.585 5.114 50 30 GKEAMO Cc1ccccc1Cn1cccc1C[N@@H+](Cc1ccccc1C#N)C1CCCCC1 ZINC000096299921 208305334 /nfs/dbraw/zinc/30/53/34/208305334.db2.gz NSRDLLOPCUXFRL-UHFFFAOYSA-N 1 1 397.566 6.051 50 30 GKEAMO Brc1ccc(NC=CC=[NH+]c2ccc(Br)cc2)cc1 ZINC000100470221 518209534 /nfs/dbraw/zinc/20/95/34/518209534.db2.gz GYJFZOJMRGIYGJ-PBDUKYKTSA-N 1 1 380.083 5.540 50 30 GKEAMO C=C(C)C(O)(C(=C)C)c1ccc(C[N@@H+](Cc2cccc(OC)c2OC)C(C)C)o1 ZINC000036202358 518587247 /nfs/dbraw/zinc/58/72/47/518587247.db2.gz ZRQHYHVJBRNGMM-UHFFFAOYSA-N 1 1 399.531 5.047 50 30 GKEAMO C=C(C)C(O)(C(=C)C)c1ccc(C[N@H+](Cc2cccc(OC)c2OC)C(C)C)o1 ZINC000036202358 518587254 /nfs/dbraw/zinc/58/72/54/518587254.db2.gz ZRQHYHVJBRNGMM-UHFFFAOYSA-N 1 1 399.531 5.047 50 30 GKEAMO C=C(C)C(O)(C(=C)C)c1ccc(C[N@H+](CCC)Cc2cc(OC)cc(OC)c2)o1 ZINC000036167635 518587797 /nfs/dbraw/zinc/58/77/97/518587797.db2.gz WNAUWYNXLOHMJO-UHFFFAOYSA-N 1 1 399.531 5.049 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](CCC)Cc2cccc(C)c2)o1 ZINC000036203496 518695740 /nfs/dbraw/zinc/69/57/40/518695740.db2.gz RYIAXQZGPJVMBM-UHFFFAOYSA-N 1 1 381.560 6.120 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](CCOC)Cc2ccsc2)o1 ZINC000036202696 518696152 /nfs/dbraw/zinc/69/61/52/518696152.db2.gz CJBLIZHKBLEJDJ-UHFFFAOYSA-N 1 1 389.561 5.110 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](CCOC)Cc2ccsc2)o1 ZINC000036202696 518696161 /nfs/dbraw/zinc/69/61/61/518696161.db2.gz CJBLIZHKBLEJDJ-UHFFFAOYSA-N 1 1 389.561 5.110 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2cccc(F)c2)C(C)C)o1 ZINC000036203073 518697382 /nfs/dbraw/zinc/69/73/82/518697382.db2.gz YBNQZAPQVDZDFW-UHFFFAOYSA-N 1 1 385.523 5.949 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccc(F)cc2)C(C)C)o1 ZINC000036167737 518697983 /nfs/dbraw/zinc/69/79/83/518697983.db2.gz GECHHYHCZWLZOJ-UHFFFAOYSA-N 1 1 385.523 5.949 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2cccs2)[C@H](C)CC)o1 ZINC000036157169 518698736 /nfs/dbraw/zinc/69/87/36/518698736.db2.gz CHWQCSQCXZAEEF-LJQANCHMSA-N 1 1 387.589 6.262 50 30 GKEAMO C=CCC[C@@H](O)C[N@H+](CC=C)Cc1cccn1Cc1ccc(C(C)(C)C)cc1 ZINC000035840740 518712963 /nfs/dbraw/zinc/71/29/63/518712963.db2.gz MJBOLSJCYUVEPZ-XMMPIXPASA-N 1 1 380.576 5.149 50 30 GKEAMO C=CC[N@H+](Cc1cccn1Cc1cccc(C(F)(F)F)c1)Cc1ccccc1 ZINC000035841166 518787727 /nfs/dbraw/zinc/78/77/27/518787727.db2.gz PGYWBDMSBHHKKE-UHFFFAOYSA-N 1 1 384.445 5.743 50 30 GKEAMO CC(C)[N@@H+](CC#CC[C@](O)(c1ccccc1)C1CCCC1)Cc1ccccc1 ZINC000057284716 519635558 /nfs/dbraw/zinc/63/55/58/519635558.db2.gz KKXBTQQZUDEKSQ-SANMLTNESA-N 1 1 375.556 5.369 50 30 GKEAMO CCC1([C@@](O)(C#CC[N@@H+](Cc2ccccc2)C(C)C)c2ccccc2)CCCC1 ZINC000057234780 519847804 /nfs/dbraw/zinc/84/78/04/519847804.db2.gz MSKSHBGXNMDJDX-HHHXNRCGSA-N 1 1 389.583 5.759 50 30 GKEAMO CCCCCCCCCCCCCCCCCC[N@H+]1CCC[C@H](C(N)=O)C1 ZINC000101014529 519993998 /nfs/dbraw/zinc/99/39/98/519993998.db2.gz LDWKQNZRXXFKDS-QHCPKHFHSA-N 1 1 380.661 6.445 50 30 GKEAMO COc1ccc(/C=[NH+]/CC[C@H](c2ccccc2)[C@H]2CCOC(C)(C)C2)cc1OC ZINC000004027132 523438838 /nfs/dbraw/zinc/43/88/38/523438838.db2.gz NATKEWUCHCEYAD-GGIRWFOVSA-N 1 1 395.543 5.502 50 30 biogenic GKEAMO COc1ccccc1OCC[N@@H+](C)CCC[C@@](C#N)(c1ccccc1C)C(C)C ZINC000005711989 524670089 /nfs/dbraw/zinc/67/00/89/524670089.db2.gz BEIFDTVIOMJWGH-VWLOTQADSA-N 1 1 394.559 5.212 50 30 GKEAMO CC(C)(C)[N@@H+](CC#CC[C@](O)(c1ccccc1)C1CCCC1)Cc1ccccc1 ZINC000096194479 526277207 /nfs/dbraw/zinc/27/72/07/526277207.db2.gz GNVIQKGQOCQHKI-MHZLTWQESA-N 1 1 389.583 5.759 50 30 GKEAMO O=C1C=C2C[N@@H+](C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2S1 ZINC000022066876 570304335 /nfs/dbraw/zinc/30/43/35/570304335.db2.gz QWWKINCXTMBNIV-DEOSSOPVSA-N 1 1 397.543 5.253 50 30 in-vitro GKEAMO O=C1C=C2C[N@H+](C(c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@@H]2S1 ZINC000022066876 570304338 /nfs/dbraw/zinc/30/43/38/570304338.db2.gz QWWKINCXTMBNIV-DEOSSOPVSA-N 1 1 397.543 5.253 50 30 in-vitro GKEAMO O=C1C=C2C[N@@H+](C(c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@@H]2S1 ZINC000022066876 570304339 /nfs/dbraw/zinc/30/43/39/570304339.db2.gz QWWKINCXTMBNIV-DEOSSOPVSA-N 1 1 397.543 5.253 50 30 in-vitro GKEAMO CC(C)[C@H](C)[N@@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1cccc(C#N)c1 ZINC000035841015 570463492 /nfs/dbraw/zinc/46/34/92/570463492.db2.gz QRGGGHZEKCHDIU-FQEVSTJZSA-N 1 1 389.518 5.594 50 30 GKEAMO O=C(CC[N@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1cccc2ccccc21 ZINC000028887760 570465792 /nfs/dbraw/zinc/46/57/92/570465792.db2.gz RLZNTLMRNBDOMS-LJQANCHMSA-N 1 1 394.540 5.561 50 30 GKEAMO Cc1[nH]c2ccccc2c1C1=CC[N@H+](Cc2ncc(-c3ccc(C#N)cc3)o2)CC1 ZINC000072308178 570526678 /nfs/dbraw/zinc/52/66/78/570526678.db2.gz RUQUQXZKRCTUGK-UHFFFAOYSA-N 1 1 394.478 5.292 50 30 GKEAMO Cc1[nH]c2ccccc2c1C1=CC[N@@H+](Cc2ncc(-c3ccc(C#N)cc3)o2)CC1 ZINC000072308178 570526681 /nfs/dbraw/zinc/52/66/81/570526681.db2.gz RUQUQXZKRCTUGK-UHFFFAOYSA-N 1 1 394.478 5.292 50 30 GKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](CCC)Cc2ccc(C)s2)o1 ZINC000036154607 570553154 /nfs/dbraw/zinc/55/31/54/570553154.db2.gz DUPPPOMBXMBAMY-UHFFFAOYSA-N 1 1 387.589 6.182 50 30 GKEAMO CCOc1ccccc1O[C@H]1CCCC[C@H]1[N@H+](CCC#N)Cc1ccccc1 ZINC000044125531 570632068 /nfs/dbraw/zinc/63/20/68/570632068.db2.gz RRUIMUSBHYCRSA-YADHBBJMSA-N 1 1 378.516 5.191 50 30 GKEAMO CCOc1ccccc1O[C@H]1CCCC[C@H]1[N@@H+](CCC#N)Cc1ccccc1 ZINC000044125531 570632070 /nfs/dbraw/zinc/63/20/70/570632070.db2.gz RRUIMUSBHYCRSA-YADHBBJMSA-N 1 1 378.516 5.191 50 30 GKEAMO Cc1cccc(Cn2cccc2C[N@@H+](Cc2ccc(C#N)cc2)C2CCCCC2)c1 ZINC000004375711 570721614 /nfs/dbraw/zinc/72/16/14/570721614.db2.gz YYRZSWZNSMIHSX-UHFFFAOYSA-N 1 1 397.566 6.051 50 30 GKEAMO CCOc1ccc(NC=C(C=[NH+]c2ccc(OCC)cc2)c2ccccc2)cc1 ZINC000103286770 570880519 /nfs/dbraw/zinc/88/05/19/570880519.db2.gz HDVGMQXYNJZWAK-FYLJGWAWSA-N 1 1 386.495 6.340 50 30 GKEAMO CC[NH+](CC)c1ccc(NC=CC(=O)c2ccc(Br)cc2)c(C)c1 ZINC000044843408 570980271 /nfs/dbraw/zinc/98/02/71/570980271.db2.gz HNXJGGIIQKGEJP-OUKQBFOZSA-N 1 1 387.321 5.412 50 30 GKEAMO