smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)[C@H]1CCC[N@H+](CC(=O)Nc2cc(OC)c(OC)cc2C#N)C1 ZINC000004694225 204065050 /nfs/dbraw/zinc/06/50/50/204065050.db2.gz ILOZKOVGGIFDAM-ZDUSSCGKSA-N 1 2 375.425 1.789 50 30 GDEALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)Nc2cc(OC)c(OC)cc2C#N)C1 ZINC000004694225 204065056 /nfs/dbraw/zinc/06/50/56/204065056.db2.gz ILOZKOVGGIFDAM-ZDUSSCGKSA-N 1 2 375.425 1.789 50 30 GDEALO CCOC(=O)C1CC[NH+](CC(=O)Nc2cc(OC)c(OC)cc2C#N)CC1 ZINC000004689201 204064212 /nfs/dbraw/zinc/06/42/12/204064212.db2.gz NCGRCGLVLIQWSK-UHFFFAOYSA-N 1 2 375.425 1.789 50 30 GDEALO COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000101300159 522713004 /nfs/dbraw/zinc/71/30/04/522713004.db2.gz JJZADZFAYVHOKE-FZJVYVCZSA-N 1 2 383.495 1.000 50 30 GDEALO COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000101300155 522714732 /nfs/dbraw/zinc/71/47/32/522714732.db2.gz JJZADZFAYVHOKE-QLXQBBHQSA-N 1 2 383.495 1.000 50 30 GDEALO NC(=O)c1ccc(NC(=O)CO[NH+]=C(N)c2ccc(N3CCCCC3)nc2)cc1 ZINC000058159925 527060755 /nfs/dbraw/zinc/06/07/55/527060755.db2.gz HUFGMKWSPJFLPN-UHFFFAOYSA-N 1 2 396.451 1.446 50 30 GDEALO C#CC[N@@H+](CC)CC(=O)Nc1sc2c(c1C(=O)NCCOC)CCCC2 ZINC000072308245 570527580 /nfs/dbraw/zinc/52/75/80/570527580.db2.gz SWUNBHAGCDPQLR-UHFFFAOYSA-N 1 2 377.510 1.897 50 30 GDEALO C#CC[N@H+](CC)CC(=O)Nc1sc2c(c1C(=O)NCCOC)CCCC2 ZINC000072308245 570527582 /nfs/dbraw/zinc/52/75/82/570527582.db2.gz SWUNBHAGCDPQLR-UHFFFAOYSA-N 1 2 377.510 1.897 50 30 GDEALO C=CC[NH+]1CCN(CC2=C(C(=O)OC)[C@H](c3ccc(C)cc3)NC(=O)N2)CC1 ZINC000051318432 570910581 /nfs/dbraw/zinc/91/05/81/570910581.db2.gz QPZINZZQITXQPI-IBGZPJMESA-N 1 2 384.480 1.580 50 30 GDEALO C=CCC[C@@H](C[NH+]1CCOCC1)Oc1cc(CC)nc(N2CCOCC2)n1 ZINC000067676654 518710206 /nfs/dbraw/zinc/71/02/06/518710206.db2.gz BDJMLPFTKHBSHN-SFHVURJKSA-N 1 2 376.501 1.921 50 30 GDEALO CC(C)(O)C#Cc1ccc(C(=O)N2CCC(c3[nH+]ccn3CC(N)=O)CC2)o1 ZINC000096132854 519329139 /nfs/dbraw/zinc/32/91/39/519329139.db2.gz IYFJRNUQLVXYJL-UHFFFAOYSA-N 1 2 384.436 1.104 50 30 GDEALO CCC#CC[N@H+]1C[C@@H](NC(=O)c2c(F)cccc2OC)C[C@H]1C(=O)NCC ZINC000096137003 521057923 /nfs/dbraw/zinc/05/79/23/521057923.db2.gz ZGIRQRJMWDLDGY-HOCLYGCPSA-N 1 2 375.444 1.557 50 30 GDEALO CCC#CC[N@@H+]1C[C@@H](NC(=O)c2c(F)cccc2OC)C[C@H]1C(=O)NCC ZINC000096137003 521057933 /nfs/dbraw/zinc/05/79/33/521057933.db2.gz ZGIRQRJMWDLDGY-HOCLYGCPSA-N 1 2 375.444 1.557 50 30 GDEALO C[C@@H](CC#N)N(C)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000072307691 524338605 /nfs/dbraw/zinc/33/86/05/524338605.db2.gz OWILEYAJFARSLE-ZDUSSCGKSA-N 1 2 381.458 1.269 50 30 GDEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc2c(c1)OCO2 ZINC000000870904 570227762 /nfs/dbraw/zinc/22/77/62/570227762.db2.gz VEAKSCPELCXKSI-SFHVURJKSA-N 1 2 388.420 1.422 50 30 GDEALO CSCC[C@@H](C(=O)ONC(=[NH2+])c1ccncc1)N1C(=O)c2ccccc2C1=O ZINC000253412236 570419978 /nfs/dbraw/zinc/41/99/78/570419978.db2.gz QHMYCCQINDEALY-HNNXBMFYSA-N 1 2 398.444 1.663 50 30 GDEALO COC(=O)c1cccc([N+](=O)[O-])c1C[N@@H+]1CCC[C@@H](C(=O)/N=C/N(C)C)C1 ZINC000020367044 522250929 /nfs/dbraw/zinc/25/09/29/522250929.db2.gz ZWJCZSQARLJHFE-KZKLBEMASA-N 1 2 376.413 1.710 50 30 GDEALO COC(=O)c1cccc([N+](=O)[O-])c1C[N@H+]1CCC[C@@H](C(=O)/N=C/N(C)C)C1 ZINC000020367044 522250936 /nfs/dbraw/zinc/25/09/36/522250936.db2.gz ZWJCZSQARLJHFE-KZKLBEMASA-N 1 2 376.413 1.710 50 30 GDEALO C=CCNC(=O)CN1CC[NH+](Cc2c(O)c(CC)cc3c(C)cc(=O)oc32)CC1 ZINC000022934467 570296849 /nfs/dbraw/zinc/29/68/49/570296849.db2.gz FIQIHVWGGZICJG-UHFFFAOYSA-N 1 2 399.491 1.789 50 30 GDEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000017147425 570942171 /nfs/dbraw/zinc/94/21/71/570942171.db2.gz OAWLXTYKSAIQSK-QGZVFWFLSA-N 1 2 389.408 1.602 50 30 GDEALO CC(=O)Nc1ccc(S(=O)(=O)NCC#CC[N@@H+]2CCc3ccccc3C2)cc1 ZINC000077197664 205034944 /nfs/dbraw/zinc/03/49/44/205034944.db2.gz PJCQEDGXUPABLG-UHFFFAOYSA-N 1 2 397.500 1.985 50 30 GDEALO CC(=O)Nc1ccc(S(=O)(=O)NCC#CC[N@H+]2CCc3ccccc3C2)cc1 ZINC000077197664 205034946 /nfs/dbraw/zinc/03/49/46/205034946.db2.gz PJCQEDGXUPABLG-UHFFFAOYSA-N 1 2 397.500 1.985 50 30 GDEALO COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000101300157 522714774 /nfs/dbraw/zinc/71/47/74/522714774.db2.gz JJZADZFAYVHOKE-BKJYESAMSA-N 1 2 383.495 1.000 50 30 GDEALO CCCc1nc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)c(C#N)c2c1CCC2 ZINC000095481179 136179589 /nfs/dbraw/zinc/17/95/89/136179589.db2.gz AXOWUNOPHZZELX-UHFFFAOYSA-N 1 2 397.523 1.375 50 30 GDEALO C=CCC[C@H](C[NH+]1CCOCC1)Oc1cc(CC)nc(N2CCOCC2)n1 ZINC000067676655 518720547 /nfs/dbraw/zinc/72/05/47/518720547.db2.gz BDJMLPFTKHBSHN-GOSISDBHSA-N 1 2 376.501 1.921 50 30 GDEALO C=CCn1c(N2CC[NH+](Cc3ccccc3F)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000055562708 519195648 /nfs/dbraw/zinc/19/56/48/519195648.db2.gz UCXMVPTVFNLCQJ-UHFFFAOYSA-N 1 2 398.442 1.071 50 30 GDEALO C[N@@H+]1CCc2n[nH]c(C(=O)N[C@@H]3COCC[C@H]3Oc3ccc(C#N)cc3)c2C1 ZINC000220172031 570903988 /nfs/dbraw/zinc/90/39/88/570903988.db2.gz ZRGXAYBUMBDTNY-QZTJIDSGSA-N 1 2 381.436 1.236 50 30 GDEALO C[N@H+]1CCc2n[nH]c(C(=O)N[C@@H]3COCC[C@H]3Oc3ccc(C#N)cc3)c2C1 ZINC000220172031 570903993 /nfs/dbraw/zinc/90/39/93/570903993.db2.gz ZRGXAYBUMBDTNY-QZTJIDSGSA-N 1 2 381.436 1.236 50 30 GDEALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Oc3cccc(C#N)c3)c2)CC1 ZINC000012849461 570265813 /nfs/dbraw/zinc/26/58/13/570265813.db2.gz YFNKLRJNZYTVGU-UHFFFAOYSA-N 1 2 385.445 1.714 50 30 GDEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccnc1 ZINC000005043453 526823692 /nfs/dbraw/zinc/82/36/92/526823692.db2.gz UQICMZYOPFBSGA-SFHVURJKSA-N 1 2 397.431 1.975 50 30 GDEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccco1)c1ccncc1 ZINC000020219570 527671042 /nfs/dbraw/zinc/67/10/42/527671042.db2.gz RESMTKKLORNXOQ-GOSISDBHSA-N 1 2 397.431 1.975 50 30 GDEALO C=CCc1ccc(OC[C@@H](O)C[NH+]2CCN(C(=O)C(C)C)CC2)c(OC)c1 ZINC000012916944 570292626 /nfs/dbraw/zinc/29/26/26/570292626.db2.gz IJFFLNIPOKJIKX-SFHVURJKSA-N 1 2 376.497 1.964 50 30 GDEALO CS(=O)(=O)N1CC[NH+](CCC(=O)Nc2sc3c(c2C#N)CCC3)CC1 ZINC000012787118 530557766 /nfs/dbraw/zinc/55/77/66/530557766.db2.gz VIWDSWSLQKMJGA-UHFFFAOYSA-N 1 2 382.511 1.014 50 30 GDEALO COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(c1nc(C)c(C)cc1C#N)CC2 ZINC000095506009 136180243 /nfs/dbraw/zinc/18/02/43/136180243.db2.gz PZAKNNSNNWPTDT-UHFFFAOYSA-N 1 2 394.479 1.820 50 30 GDEALO N#Cc1ccc(C[NH+]2CCN(C(=O)CN3C(=O)NC4(CCCC4)C3=O)CC2)cc1 ZINC000023436974 570323641 /nfs/dbraw/zinc/32/36/41/570323641.db2.gz TXZQKVMDWDXRIQ-UHFFFAOYSA-N 1 2 395.463 1.067 50 30 GDEALO C[N@H+](CC(=O)N[C@@H]1COCC[C@H]1Oc1ccc(C#N)cc1)Cc1cccnc1 ZINC000220733741 570325756 /nfs/dbraw/zinc/32/57/56/570325756.db2.gz OBJUHNDYIXLPCC-WOJBJXKFSA-N 1 2 380.448 1.738 50 30 GDEALO C[N@@H+](CC(=O)N[C@@H]1COCC[C@H]1Oc1ccc(C#N)cc1)Cc1cccnc1 ZINC000220733741 570325757 /nfs/dbraw/zinc/32/57/57/570325757.db2.gz OBJUHNDYIXLPCC-WOJBJXKFSA-N 1 2 380.448 1.738 50 30 GDEALO C[NH+](C)c1ccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005246047 204122389 /nfs/dbraw/zinc/12/23/89/204122389.db2.gz QSADCGWPCDQLAR-QDASYUEBSA-N 1 2 379.507 1.764 50 30 GDEALO CC(C)n1cc[nH+]c1CNC(=O)C[C@@H]1COCCN1C(=O)c1ccc(C#N)nc1 ZINC000072172565 205317758 /nfs/dbraw/zinc/31/77/58/205317758.db2.gz DYLDBQSCUIAXAR-QGZVFWFLSA-N 1 2 396.451 1.278 50 30 GDEALO COC(=O)c1cccc([N+](=O)[O-])c1C[N@@H+]1CCC[C@H](C(=O)/N=C/N(C)C)C1 ZINC000020367048 522250479 /nfs/dbraw/zinc/25/04/79/522250479.db2.gz ZWJCZSQARLJHFE-HCZVKUGISA-N 1 2 376.413 1.710 50 30 GDEALO COC(=O)c1cccc([N+](=O)[O-])c1C[N@H+]1CCC[C@H](C(=O)/N=C/N(C)C)C1 ZINC000020367048 522250491 /nfs/dbraw/zinc/25/04/91/522250491.db2.gz ZWJCZSQARLJHFE-HCZVKUGISA-N 1 2 376.413 1.710 50 30 GDEALO NC(=[NH2+])NS(=O)(=O)c1ccc(NC=CC(=O)c2ccc3c(c2)OCO3)cc1 ZINC000005061467 526818281 /nfs/dbraw/zinc/81/82/81/526818281.db2.gz WQOUZYLGDNNEFW-FPLPWBNLSA-N 1 2 388.405 1.396 50 30 GDEALO C#CC[NH+]1CCN(C(=O)CNc2ccc(NC(C)=O)cc2C(F)(F)F)CC1 ZINC000079020986 570448434 /nfs/dbraw/zinc/44/84/34/570448434.db2.gz AKJOFPJREAZHJW-UHFFFAOYSA-N 1 2 382.386 1.853 50 30 GDEALO N#Cc1ccc(C[NH+]2CCN(CC(=O)NC(=O)NC3CCCCC3)CC2)cc1 ZINC000022804818 570550300 /nfs/dbraw/zinc/55/03/00/570550300.db2.gz FLDSTPKVGCLIPF-UHFFFAOYSA-N 1 2 383.496 1.834 50 30 GDEALO C=CC[NH+]1CCN(CC2=C(C(=O)OC)[C@@H](c3ccc(C)cc3)NC(=O)N2)CC1 ZINC000051318431 570910589 /nfs/dbraw/zinc/91/05/89/570910589.db2.gz QPZINZZQITXQPI-LJQANCHMSA-N 1 2 384.480 1.580 50 30 GDEALO COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000005206578 530538967 /nfs/dbraw/zinc/53/89/67/530538967.db2.gz JJZADZFAYVHOKE-XJFZTKQQSA-N 1 2 383.495 1.000 50 30 GDEALO CC(C)(C[NH+]1CCN(CCC#N)CC1)NS(=O)(=O)c1ccc(Cl)cc1 ZINC000019771149 519232866 /nfs/dbraw/zinc/23/28/66/519232866.db2.gz BXBCLODNNAZBPM-UHFFFAOYSA-N 1 2 384.933 1.928 50 30 GDEALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCC#N)cn3C2CC2)CC1 ZINC000013692253 521696304 /nfs/dbraw/zinc/69/63/04/521696304.db2.gz NOJLZVDROWEAKP-UHFFFAOYSA-N 1 2 397.454 1.871 50 30 GDEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)c(O)c1 ZINC000020309613 523557803 /nfs/dbraw/zinc/55/78/03/523557803.db2.gz AYUMTTXJQPMBSP-GOSISDBHSA-N 1 2 397.431 1.936 50 30 GDEALO C=C(C)C[NH+]1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1 ZINC000089914130 530808867 /nfs/dbraw/zinc/80/88/67/530808867.db2.gz ILMNEVREDKIRNF-UHFFFAOYSA-N 1 2 385.873 1.553 50 30 GDEALO C=CCNC(=O)COc1coc(C[NH+]2CCN(c3ccccc3)CC2)cc1=O ZINC000056949939 518896107 /nfs/dbraw/zinc/89/61/07/518896107.db2.gz OJRVCEIRNSJBLQ-UHFFFAOYSA-N 1 2 383.448 1.643 50 30 GDEALO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1nc2sc(C)c(C)c2c(=O)[nH]1 ZINC000036206990 518986629 /nfs/dbraw/zinc/98/66/29/518986629.db2.gz LCNRDJZHDCTFLV-AWEZNQCLSA-N 1 2 381.498 1.613 50 30 GDEALO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1nc2sc(C)c(C)c2c(=O)[nH]1 ZINC000036206990 518986640 /nfs/dbraw/zinc/98/66/40/518986640.db2.gz LCNRDJZHDCTFLV-AWEZNQCLSA-N 1 2 381.498 1.613 50 30 GDEALO C=CCc1cc(OC)ccc1OC[C@H](O)C[NH+]1CCN(C(=O)OCC)CC1 ZINC000019867584 519134042 /nfs/dbraw/zinc/13/40/42/519134042.db2.gz JZJPAFXYIZNZMS-QGZVFWFLSA-N 1 2 378.469 1.938 50 30 GDEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccncc1 ZINC000102881735 526951618 /nfs/dbraw/zinc/95/16/18/526951618.db2.gz WYEABCVDCVHWKY-SELCWUDQSA-N 1 2 397.431 1.819 50 30 GDEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccn1 ZINC000008915043 526951854 /nfs/dbraw/zinc/95/18/54/526951854.db2.gz MOTCSTAYJRHYAZ-GHNGSUTGSA-N 1 2 397.431 1.819 50 30 GDEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000004909420 204089384 /nfs/dbraw/zinc/08/93/84/204089384.db2.gz RFUANOBSAOKUSS-LJQANCHMSA-N 1 2 387.480 1.759 50 30 GDEALO N#Cc1ccc(-n2cnc(NC(=O)[C@@H]3C[N@H+](Cc4ccccc4)CCO3)n2)cc1 ZINC000089834952 570916783 /nfs/dbraw/zinc/91/67/83/570916783.db2.gz JDILCJKHPNHLDO-IBGZPJMESA-N 1 2 388.431 1.978 50 30 GDEALO N#Cc1ccc(-n2cnc(NC(=O)[C@@H]3C[N@@H+](Cc4ccccc4)CCO3)n2)cc1 ZINC000089834952 570916785 /nfs/dbraw/zinc/91/67/85/570916785.db2.gz JDILCJKHPNHLDO-IBGZPJMESA-N 1 2 388.431 1.978 50 30 GDEALO N#Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2cc(=O)n3ccsc3n2)CC1 ZINC000045513487 570991920 /nfs/dbraw/zinc/99/19/20/570991920.db2.gz DBXHDXGJUBFUSW-UHFFFAOYSA-N 1 2 396.432 1.858 50 30 GDEALO N#Cc1ccc(C[NH+]2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)cc1 ZINC000017843092 204614071 /nfs/dbraw/zinc/61/40/71/204614071.db2.gz IAXVNVLHHDOVCH-UHFFFAOYSA-N 1 2 376.416 1.811 50 30 GDEALO N#CCC(=O)Nc1ccc(C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)cc1 ZINC000011117175 526441634 /nfs/dbraw/zinc/44/16/34/526441634.db2.gz PQKCFGVGRIZINS-UHFFFAOYSA-N 1 2 379.420 1.700 50 30 GDEALO CN(C)S(=O)(=O)c1cccc(NC(=O)CO[NH+]=C(N)c2ccccc2)c1 ZINC000005295568 570252482 /nfs/dbraw/zinc/25/24/82/570252482.db2.gz DHFYEQMNZOFGFV-UHFFFAOYSA-N 1 2 376.438 1.213 50 30 GDEALO [NH2+]=C(NOC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000005060104 526806673 /nfs/dbraw/zinc/80/66/73/526806673.db2.gz KELXLODNCANBRK-UHFFFAOYSA-N 1 2 396.359 1.835 50 30 GDEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccn1 ZINC000008915042 526950938 /nfs/dbraw/zinc/95/09/38/526950938.db2.gz MOTCSTAYJRHYAZ-SELCWUDQSA-N 1 2 397.431 1.819 50 30 GDEALO C#CCC[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N3CCCC3)c2)CC1 ZINC000048274415 570229535 /nfs/dbraw/zinc/22/95/35/570229535.db2.gz LSZCYLGVHFGNKW-UHFFFAOYSA-N 1 2 375.494 1.252 50 30 GDEALO COC(=O)c1ccc(S(=O)(=O)NCC#CC[N@@H+]2CCc3ccccc3C2)cc1 ZINC000077197686 205034502 /nfs/dbraw/zinc/03/45/02/205034502.db2.gz CTIYAKXGIRXKBN-UHFFFAOYSA-N 1 2 398.484 1.813 50 30 GDEALO COC(=O)c1ccc(S(=O)(=O)NCC#CC[N@H+]2CCc3ccccc3C2)cc1 ZINC000077197686 205034506 /nfs/dbraw/zinc/03/45/06/205034506.db2.gz CTIYAKXGIRXKBN-UHFFFAOYSA-N 1 2 398.484 1.813 50 30 GDEALO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH+]1CCN(C=O)CC1)C2 ZINC000014732997 570246006 /nfs/dbraw/zinc/24/60/06/570246006.db2.gz ZTQYPTDVSHNLBN-SFHVURJKSA-N 1 2 399.539 1.717 50 30 GDEALO C=CCc1ccc(OC[C@H](O)C[NH+]2CCN(C(=O)C(C)C)CC2)c(OC)c1 ZINC000012916949 206246606 /nfs/dbraw/zinc/24/66/06/206246606.db2.gz IJFFLNIPOKJIKX-GOSISDBHSA-N 1 2 376.497 1.964 50 30 GDEALO Cn1c(Cn2cc[nH+]c2)nnc1[C@H]1CCCN(C(=O)c2ccc(C#N)nc2)C1 ZINC000095375311 208168362 /nfs/dbraw/zinc/16/83/62/208168362.db2.gz NSEGHMFLTOJPEV-HNNXBMFYSA-N 1 2 376.424 1.346 50 30 GDEALO N#C[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NCCn3cc[nH+]c3)c2)C1 ZINC000097674410 231003114 /nfs/dbraw/zinc/00/31/14/231003114.db2.gz IUBPULCLECONBW-OAHLLOKOSA-N 1 2 387.465 1.237 50 30 GDEALO CCCCn1nc(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)ccc1=O ZINC000023437241 207277908 /nfs/dbraw/zinc/27/79/08/207277908.db2.gz JSKJEBJBXMRMQC-UHFFFAOYSA-N 1 2 379.464 1.873 50 30 GDEALO COc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1O ZINC000017918674 522918118 /nfs/dbraw/zinc/91/81/18/522918118.db2.gz SQGCZGRKPBUETE-GOSISDBHSA-N 1 2 390.436 1.408 50 30 GDEALO C#CCN(CC=C)C(=O)C[C@@H]1C(=O)NCC[N@H+]1C/C=C/c1ccccc1OC ZINC000015077563 570246662 /nfs/dbraw/zinc/24/66/62/570246662.db2.gz NVIICDGTTLDVSX-LHUXKHBRSA-N 1 2 381.476 1.547 50 30 GDEALO C#CCN(CC=C)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1C/C=C/c1ccccc1OC ZINC000015077563 570246669 /nfs/dbraw/zinc/24/66/69/570246669.db2.gz NVIICDGTTLDVSX-LHUXKHBRSA-N 1 2 381.476 1.547 50 30 GDEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)c(O)c1 ZINC000020309595 523559553 /nfs/dbraw/zinc/55/95/53/523559553.db2.gz IUKWTMLESFQSLC-SFHVURJKSA-N 1 2 397.431 1.936 50 30 GDEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccnc1 ZINC000102516158 526951178 /nfs/dbraw/zinc/95/11/78/526951178.db2.gz SFLUHZLFHLBWOG-GHNGSUTGSA-N 1 2 397.431 1.819 50 30 GDEALO CC(C)n1cc[nH+]c1CNC(=O)C[C@H]1COCCN1C(=O)c1ccc(C#N)nc1 ZINC000072172566 570312761 /nfs/dbraw/zinc/31/27/61/570312761.db2.gz DYLDBQSCUIAXAR-KRWDZBQOSA-N 1 2 396.451 1.278 50 30 GDEALO CC(C)c1nc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)c(C#N)c2c1CCC2 ZINC000006758090 570573653 /nfs/dbraw/zinc/57/36/53/570573653.db2.gz FAAQPPSWTFPUGJ-UHFFFAOYSA-N 1 2 397.523 1.546 50 30 GDEALO C[N@H+](CC(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C#N)cc1)Cc1ccccn1 ZINC000222315303 570723800 /nfs/dbraw/zinc/72/38/00/570723800.db2.gz RIFMCVUKVTYOGA-WOJBJXKFSA-N 1 2 380.448 1.738 50 30 GDEALO C[N@@H+](CC(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C#N)cc1)Cc1ccccn1 ZINC000222315303 570723801 /nfs/dbraw/zinc/72/38/01/570723801.db2.gz RIFMCVUKVTYOGA-WOJBJXKFSA-N 1 2 380.448 1.738 50 30 GDEALO O=S1(=O)C[C@H]2[C@@H](C1)[N@@H+](CC1CC1)CCN2Cc1ccc(C#CCCO)cc1 ZINC000072475107 570971940 /nfs/dbraw/zinc/97/19/40/570971940.db2.gz NTODWMZWSBRHOX-LEWJYISDSA-N 1 2 388.533 1.114 50 30 GDEALO O=S1(=O)C[C@H]2[C@@H](C1)[N@H+](CC1CC1)CCN2Cc1ccc(C#CCCO)cc1 ZINC000072475107 570971943 /nfs/dbraw/zinc/97/19/43/570971943.db2.gz NTODWMZWSBRHOX-LEWJYISDSA-N 1 2 388.533 1.114 50 30 GDEALO C[C@@H](C#N)CNS(=O)(=O)c1ccc(S(=O)(=O)Nc2cc[nH+]cc2)cc1 ZINC000095944811 530817743 /nfs/dbraw/zinc/81/77/43/530817743.db2.gz MCKGKHDJURBCIV-LBPRGKRZSA-N 1 2 380.451 1.320 50 30 GDEALO C=CCNC(=O)CN1CC[NH+](CC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)CC1 ZINC000023265542 518888297 /nfs/dbraw/zinc/88/82/97/518888297.db2.gz OAKRLBIGOLSMLG-IBGZPJMESA-N 1 2 398.551 1.734 50 30 GDEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccncc1 ZINC000102881733 526951041 /nfs/dbraw/zinc/95/10/41/526951041.db2.gz WYEABCVDCVHWKY-GHNGSUTGSA-N 1 2 397.431 1.819 50 30 GDEALO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH+]1CCN(C=O)CC1)C2 ZINC000014732998 206246741 /nfs/dbraw/zinc/24/67/41/206246741.db2.gz ZTQYPTDVSHNLBN-GOSISDBHSA-N 1 2 399.539 1.717 50 30 GDEALO N#Cc1cnc(SCC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)nc1N ZINC000019799363 207162628 /nfs/dbraw/zinc/16/26/28/207162628.db2.gz RXLQSWRLWOGGNO-UHFFFAOYSA-N 1 2 384.465 1.493 50 30 GDEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccnc1 ZINC000102516153 526951657 /nfs/dbraw/zinc/95/16/57/526951657.db2.gz SFLUHZLFHLBWOG-SELCWUDQSA-N 1 2 397.431 1.819 50 30 GDEALO N#Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2cc(=O)n3ccccc3n2)CC1 ZINC000012538035 570837195 /nfs/dbraw/zinc/83/71/95/570837195.db2.gz WYMZAUZKCZRSET-UHFFFAOYSA-N 1 2 390.403 1.797 50 30 GDEALO N#Cc1ccc(C[NH+]2CCN(C(=O)C3CCN(C(=O)C4CC4)CC3)CC2)cc1 ZINC000017843171 207090811 /nfs/dbraw/zinc/09/08/11/207090811.db2.gz OLTLKXAOXZXGPH-UHFFFAOYSA-N 1 2 380.492 1.851 50 30 GDEALO C=CCNC(=O)CN1CC[NH+](C[C@@H](O)COc2ccc3ccccc3c2)CC1 ZINC000022474596 518889591 /nfs/dbraw/zinc/88/95/91/518889591.db2.gz NWNMVLRKNLOZKP-HXUWFJFHSA-N 1 2 383.492 1.499 50 30 GDEALO C=CCOc1ccc(-c2nnn(CC(=O)N3CCCn4c[nH+]cc4C3)n2)cc1 ZINC000072150110 519008377 /nfs/dbraw/zinc/00/83/77/519008377.db2.gz DUAMOGCMOIIPNE-UHFFFAOYSA-N 1 2 379.424 1.534 50 30 GDEALO CCn1cc(C[NH+]2CCn3nc(CN4C[C@@H]5C[C@H]4C[N@@H+]5C)cc3C2)cc1C#N ZINC000072148714 570312193 /nfs/dbraw/zinc/31/21/93/570312193.db2.gz HWIRQWGNLRIDKP-PMACEKPBSA-N 1 2 379.512 1.480 50 30 GDEALO CCn1cc(C[NH+]2CCn3nc(CN4C[C@@H]5C[C@H]4C[N@H+]5C)cc3C2)cc1C#N ZINC000072148714 570312195 /nfs/dbraw/zinc/31/21/95/570312195.db2.gz HWIRQWGNLRIDKP-PMACEKPBSA-N 1 2 379.512 1.480 50 30 GDEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3cnc4sccn4c3=O)CC2)cc1 ZINC000017843710 207091034 /nfs/dbraw/zinc/09/10/34/207091034.db2.gz YISGTRJKOMEDKJ-UHFFFAOYSA-N 1 2 379.445 1.586 50 30 GDEALO N#Cc1ccc(C[NH+]2CCN(C(=O)Cc3n[nH]c(=O)c4ccccc34)CC2)cc1 ZINC000023437004 207277574 /nfs/dbraw/zinc/27/75/74/207277574.db2.gz OORONFOSHRWPCN-UHFFFAOYSA-N 1 2 387.443 1.682 50 30 GDEALO COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000101300154 522715693 /nfs/dbraw/zinc/71/56/93/522715693.db2.gz JJZADZFAYVHOKE-OVZRNVPMSA-N 1 2 383.495 1.000 50 30 GDEALO COc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1O ZINC000019904621 522957114 /nfs/dbraw/zinc/95/71/14/522957114.db2.gz SQGCZGRKPBUETE-SFHVURJKSA-N 1 2 390.436 1.408 50 30 GDEALO C[C@H](CC#N)N(C)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000072307692 526218450 /nfs/dbraw/zinc/21/84/50/526218450.db2.gz OWILEYAJFARSLE-CYBMUJFWSA-N 1 2 381.458 1.269 50 30 GDEALO N#Cc1ccc(C[NH+]2CCN(CC(=O)NC(=O)NCc3ccccc3)CC2)cc1 ZINC000022804745 570549986 /nfs/dbraw/zinc/54/99/86/570549986.db2.gz WCZKEOSNGXVVGA-UHFFFAOYSA-N 1 2 391.475 1.702 50 30 GDEALO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000012224883 570967953 /nfs/dbraw/zinc/96/79/53/570967953.db2.gz VDVXBSDCBYIXCS-UHFFFAOYSA-N 1 2 395.463 1.344 50 30 GDEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000001165819 206362557 /nfs/dbraw/zinc/36/25/57/206362557.db2.gz ZKIGVGLGVWTRIG-QGZVFWFLSA-N 1 2 389.408 1.602 50 30 GDEALO Cc1cc(C)c2nc(NC3=NCN(CC[NH+]4CCOCC4)CN3)nc(C)c2c1 ZINC000019320375 207114163 /nfs/dbraw/zinc/11/41/63/207114163.db2.gz IMHDKZAJXPRCBN-UHFFFAOYSA-N 1 2 383.500 1.285 50 30 GDEALO N#Cc1ccc(N2CC[N@@H+](CCCOc3ccc(C(N)=O)cc3)CC2=O)cc1 ZINC000091808322 136177198 /nfs/dbraw/zinc/17/71/98/136177198.db2.gz XSOSBSJSVNTJBH-UHFFFAOYSA-N 1 2 378.432 1.775 50 30 GDEALO N#Cc1ccc(N2CC[N@H+](CCCOc3ccc(C(N)=O)cc3)CC2=O)cc1 ZINC000091808322 136177199 /nfs/dbraw/zinc/17/71/99/136177199.db2.gz XSOSBSJSVNTJBH-UHFFFAOYSA-N 1 2 378.432 1.775 50 30 GDEALO C=CCc1cc(OC)ccc1OC[C@@H](O)C[NH+]1CCN(C(=O)OCC)CC1 ZINC000019867587 519133033 /nfs/dbraw/zinc/13/30/33/519133033.db2.gz JZJPAFXYIZNZMS-KRWDZBQOSA-N 1 2 378.469 1.938 50 30 GDEALO COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)c1ccccc1C#N)CC2 ZINC000091434090 208116215 /nfs/dbraw/zinc/11/62/15/208116215.db2.gz MHYOVCUYQWTJBO-UHFFFAOYSA-N 1 2 393.447 1.444 50 30 GDEALO CC[N@@H+]1CCc2nc[nH]c2C12CCN(C(=O)c1cc(C#N)c(=O)[nH]c1C)CC2 ZINC000091526488 208121917 /nfs/dbraw/zinc/12/19/17/208121917.db2.gz PFJQYSGKZMMRLF-UHFFFAOYSA-N 1 2 380.452 1.700 50 30 GDEALO CC[N@H+]1CCc2nc[nH]c2C12CCN(C(=O)c1cc(C#N)c(=O)[nH]c1C)CC2 ZINC000091526488 208121923 /nfs/dbraw/zinc/12/19/23/208121923.db2.gz PFJQYSGKZMMRLF-UHFFFAOYSA-N 1 2 380.452 1.700 50 30 GDEALO C=CCCOc1ccc(-c2nnc(CCC(=O)N3CC[NH+](C)CC3)c(=O)[nH]2)cc1 ZINC000034764290 518708848 /nfs/dbraw/zinc/70/88/48/518708848.db2.gz IFBBIMZBHNWOGC-UHFFFAOYSA-N 1 2 397.479 1.906 50 30 GDEALO C=CCNC(=O)CN1CC[NH+](C[C@H](O)COc2ccc3ccccc3c2)CC1 ZINC000022474598 518889658 /nfs/dbraw/zinc/88/96/58/518889658.db2.gz NWNMVLRKNLOZKP-FQEVSTJZSA-N 1 2 383.492 1.499 50 30 GDEALO Nc1nc(N)c(C(=O)NC(=[NH2+])NCc2ccc(Cl)c(Cl)c2)nc1Cl ZINC000009226184 526800690 /nfs/dbraw/zinc/80/06/90/526800690.db2.gz OSHKWEFWXCCNJR-UHFFFAOYSA-N 1 2 388.646 1.846 50 30 aggregator,in-vitro GDEALO Cn1c2ccccc2n(CC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)c1=O ZINC000012930336 570301050 /nfs/dbraw/zinc/30/10/50/570301050.db2.gz PWCSRKIMPCLSEM-UHFFFAOYSA-N 1 2 389.459 1.556 50 30 GDEALO C=CC[NH+](CC=C)CC(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OCCOC ZINC000005938526 206228716 /nfs/dbraw/zinc/22/87/16/206228716.db2.gz PZMNWYIUYUOMEA-UHFFFAOYSA-N 1 2 395.481 1.571 50 30 GDEALO N#Cc1cnc(N2CC[NH+](Cc3cnn(-c4ccccc4F)c3)CC2)nc1N ZINC000065423136 136163880 /nfs/dbraw/zinc/16/38/80/136163880.db2.gz AGPNXFWYFBCDHP-UHFFFAOYSA-N 1 2 378.415 1.577 50 30 GDEALO C[C@@](C#N)(NC(=O)C[NH+]1CCC(NC(=O)NC2CCCCC2)CC1)C1CC1 ZINC000055027551 525737065 /nfs/dbraw/zinc/73/70/65/525737065.db2.gz MMWRVRMCKDHMHS-FQEVSTJZSA-N 1 2 375.517 1.891 50 30 GDEALO N#CCN(C(=O)NCCC(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccccc1 ZINC000170656023 571000648 /nfs/dbraw/zinc/00/06/48/571000648.db2.gz MRRUBAMNNNJAIT-UHFFFAOYSA-N 1 2 392.463 1.860 50 30 GDEALO C[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CC[NH+](CC(=O)NC2CC2)CC1 ZINC000023248857 207272061 /nfs/dbraw/zinc/27/20/61/207272061.db2.gz TWUHRQSJWFCXRN-ZDUSSCGKSA-N 1 2 389.887 1.435 50 30 GDEALO C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(OC)c(OC)c1 ZINC000012302350 518764974 /nfs/dbraw/zinc/76/49/74/518764974.db2.gz IHPRUMHMKAIXRE-QGZVFWFLSA-N 1 2 387.480 1.595 50 30 GDEALO C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(OC)c(OC)c1 ZINC000012302350 518764979 /nfs/dbraw/zinc/76/49/79/518764979.db2.gz IHPRUMHMKAIXRE-QGZVFWFLSA-N 1 2 387.480 1.595 50 30 GDEALO CC(C)c1ccc2c(c1)C(=NNC(=S)NCC[NH+]1CCOCC1)C(=O)N2 ZINC000022287037 519840477 /nfs/dbraw/zinc/84/04/77/519840477.db2.gz DKSRWNQQQFKJHR-UHFFFAOYSA-N 1 2 375.498 1.912 50 30 GDEALO C[NH+](C)c1ccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005246050 530539114 /nfs/dbraw/zinc/53/91/14/530539114.db2.gz QSADCGWPCDQLAR-PLDZJGDPSA-N 1 2 379.507 1.764 50 30 GDEALO CCOc1ccc(NC(=O)N2CCN(CC[NH+]3CCOCC3)CC2)cc1C#N ZINC000097370294 208354692 /nfs/dbraw/zinc/35/46/92/208354692.db2.gz UMUGOAURDZMMSE-UHFFFAOYSA-N 1 2 387.484 1.439 50 30 GDEALO CCOc1ccc(NC(=O)N2CC[NH+](CCN3CCOCC3)CC2)cc1C#N ZINC000097370294 208354699 /nfs/dbraw/zinc/35/46/99/208354699.db2.gz UMUGOAURDZMMSE-UHFFFAOYSA-N 1 2 387.484 1.439 50 30 GDEALO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1nc2sc(C)c(C)c2c(=O)[nH]1 ZINC000036206991 518992224 /nfs/dbraw/zinc/99/22/24/518992224.db2.gz LCNRDJZHDCTFLV-CQSZACIVSA-N 1 2 381.498 1.613 50 30 GDEALO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1nc2sc(C)c(C)c2c(=O)[nH]1 ZINC000036206991 518992227 /nfs/dbraw/zinc/99/22/27/518992227.db2.gz LCNRDJZHDCTFLV-CQSZACIVSA-N 1 2 381.498 1.613 50 30 GDEALO 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/nfs/dbraw/zinc/24/45/16/570244516.db2.gz KSSNPCNWRPHBJP-UHFFFAOYSA-N 1 2 387.436 1.364 50 30 GDEALO CCCCCCNC(=O)C1C(=O)N(CCCCCC)C(=O)C1=NNC(N)=[NH2+] ZINC000005502213 570443156 /nfs/dbraw/zinc/44/31/56/570443156.db2.gz UPFBRNJBIUDZQJ-TZIWFACNSA-N 1 2 380.493 1.087 50 30 GDEALO CCCCCCNC(=O)[C@@H]1C(=O)N(CCCCCC)C(=O)C1=NNC(N)=[NH2+] ZINC000005502213 570443158 /nfs/dbraw/zinc/44/31/58/570443158.db2.gz UPFBRNJBIUDZQJ-TZIWFACNSA-N 1 2 380.493 1.087 50 30 GDEALO CCCCCCCN1C(=O)NC(=O)C(=CNCCC[NH+]2CCOCC2)C1=O ZINC000101236953 211396500 /nfs/dbraw/zinc/39/65/00/211396500.db2.gz BWMLSXBIIVTIIZ-NXVVXOECSA-N 1 2 380.489 1.231 50 30 GDEALO C=CCNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945140 518880279 /nfs/dbraw/zinc/88/02/79/518880279.db2.gz ZPPOBPABXPSSRL-SFHVURJKSA-N 1 2 382.464 1.561 50 30 GDEALO C[NH+](C)c1ccc(N2C(=NC(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000006659893 530541911 /nfs/dbraw/zinc/54/19/11/530541911.db2.gz JHKSNUWOZWBOQU-IAOFPLEJSA-N 1 2 378.479 1.268 50 30 GDEALO C#CCC[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2Br)CC1 ZINC000058007069 530730147 /nfs/dbraw/zinc/73/01/47/530730147.db2.gz JFHHETCPZHPICR-UHFFFAOYSA-N 1 2 375.263 1.918 50 30 GDEALO C=CCN1C(=O)[C@H](C)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2 ZINC000040399763 518846055 /nfs/dbraw/zinc/84/60/55/518846055.db2.gz ONODWBGKKDYPCN-ZDUSSCGKSA-N 1 2 383.901 1.827 50 30 GDEALO O=C(N=C(NCC[NH+]1CCOCC1)Nc1ccccc1)c1ccc2c(c1)OCO2 ZINC000046133441 570212270 /nfs/dbraw/zinc/21/22/70/570212270.db2.gz NZHUXQSMIBUOJG-UHFFFAOYSA-N 1 2 396.447 1.945 50 30 GDEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(N(C)C)cc1 ZINC000004909427 570362129 /nfs/dbraw/zinc/36/21/29/570362129.db2.gz RFUANOBSAOKUSS-IBGZPJMESA-N 1 2 387.480 1.759 50 30 GDEALO CCNC(=S)[NH+]=C(NCCCN1CCCC1=O)Nc1nc(C)cc(C)n1 ZINC000004741346 570400848 /nfs/dbraw/zinc/40/08/48/570400848.db2.gz ZHVMIVQRUHZPQA-UHFFFAOYSA-N 1 2 377.518 1.358 50 30 GDEALO Cn1c(NC[C@@H](c2c(F)cccc2Cl)[NH+](C)C)c(C#N)c(=O)n(C)c1=O ZINC000012800490 210010771 /nfs/dbraw/zinc/01/07/71/210010771.db2.gz WHSPKFBFLVGANB-ZDUSSCGKSA-N 1 2 379.823 1.463 50 30 GDEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000000870905 209274377 /nfs/dbraw/zinc/27/43/77/209274377.db2.gz VEAKSCPELCXKSI-GOSISDBHSA-N 1 2 388.420 1.422 50 30 GDEALO N#Cc1ccc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3c[nH+]c[nH]3)C2)cc1 ZINC000072454750 211122470 /nfs/dbraw/zinc/12/24/70/211122470.db2.gz ZJKGLNFSLTYPFI-PKOBYXMFSA-N 1 2 377.448 1.977 50 30 GDEALO N#Cc1ccc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3c[nH]c[nH+]3)C2)cc1 ZINC000072454750 211122472 /nfs/dbraw/zinc/12/24/72/211122472.db2.gz ZJKGLNFSLTYPFI-PKOBYXMFSA-N 1 2 377.448 1.977 50 30 GDEALO C#CCOC[C@H](O)C[N@@H+](CC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036160982 518309033 /nfs/dbraw/zinc/30/90/33/518309033.db2.gz FOOJTVDENSKPBN-CYBMUJFWSA-N 1 2 375.494 1.696 50 30 GDEALO C#CCOC[C@H](O)C[N@H+](CC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036160982 518309040 /nfs/dbraw/zinc/30/90/40/518309040.db2.gz FOOJTVDENSKPBN-CYBMUJFWSA-N 1 2 375.494 1.696 50 30 GDEALO COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)[C@H]1C[N+](C)=O ZINC000100277074 522867236 /nfs/dbraw/zinc/86/72/36/522867236.db2.gz KYCLTSDYQIAOSW-HXJASHHUSA-N 1 2 376.409 1.363 50 30 GDEALO CCCCn1c(N[NH+]=Cc2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004816251 570408274 /nfs/dbraw/zinc/40/82/74/570408274.db2.gz RTDWCNKOUYFZDO-UDWIEESQSA-N 1 2 383.456 1.735 50 30 biogenic GDEALO CCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC[N@@H+](C)C2 ZINC000016361552 210188621 /nfs/dbraw/zinc/18/86/21/210188621.db2.gz ROMXGBAGXPTOID-UHFFFAOYSA-N 1 2 376.482 1.433 50 30 GDEALO CCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC[N@H+](C)C2 ZINC000016361552 210188626 /nfs/dbraw/zinc/18/86/26/210188626.db2.gz ROMXGBAGXPTOID-UHFFFAOYSA-N 1 2 376.482 1.433 50 30 GDEALO CCCCCCNC(=O)C1C(=O)N(CCCCCC)C(=O)C1=NNC(N)=[NH2+] ZINC000102300084 520091734 /nfs/dbraw/zinc/09/17/34/520091734.db2.gz UPFBRNJBIUDZQJ-QIHSLCJDSA-N 1 2 380.493 1.087 50 30 GDEALO CCCCCCNC(=O)[C@H]1C(=O)N(CCCCCC)C(=O)C1=NNC(N)=[NH2+] ZINC000102300084 520091747 /nfs/dbraw/zinc/09/17/47/520091747.db2.gz UPFBRNJBIUDZQJ-QIHSLCJDSA-N 1 2 380.493 1.087 50 30 GDEALO C[C@@H](c1ccc(S(N)(=O)=O)cc1)[N@H+](C)CC(=O)Nc1sccc1C#N ZINC000032542290 530607641 /nfs/dbraw/zinc/60/76/41/530607641.db2.gz RIDTYYAUZMJRAQ-NSHDSACASA-N 1 2 378.479 1.899 50 30 GDEALO C[C@@H](c1ccc(S(N)(=O)=O)cc1)[N@@H+](C)CC(=O)Nc1sccc1C#N ZINC000032542290 530607642 /nfs/dbraw/zinc/60/76/42/530607642.db2.gz RIDTYYAUZMJRAQ-NSHDSACASA-N 1 2 378.479 1.899 50 30 GDEALO C[NH+](C)c1ccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005246049 209583555 /nfs/dbraw/zinc/58/35/55/209583555.db2.gz QSADCGWPCDQLAR-WTIYMYMHSA-N 1 2 379.507 1.764 50 30 GDEALO CCC1(CC)NC(=O)N(CC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)C1=O ZINC000013109352 210050655 /nfs/dbraw/zinc/05/06/55/210050655.db2.gz SYSRMBCDPQYFNA-UHFFFAOYSA-N 1 2 397.479 1.313 50 30 GDEALO C=CCC(O)(CC=C)CNC(=O)C[C@@H]1C(=O)NCC[N@H+]1C/C=C/c1ccccc1 ZINC000055341850 518685578 /nfs/dbraw/zinc/68/55/78/518685578.db2.gz AWKTUOIPBDMQOC-OJLWIZQOSA-N 1 2 397.519 1.890 50 30 GDEALO C=CCC(O)(CC=C)CNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1C/C=C/c1ccccc1 ZINC000055341850 518685584 /nfs/dbraw/zinc/68/55/84/518685584.db2.gz AWKTUOIPBDMQOC-OJLWIZQOSA-N 1 2 397.519 1.890 50 30 GDEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccnc2)c(O)c1 ZINC000020309593 523556068 /nfs/dbraw/zinc/55/60/68/523556068.db2.gz IUKWTMLESFQSLC-GOSISDBHSA-N 1 2 397.431 1.936 50 30 GDEALO COCCOC(=NC(=O)c1ccc(OC)cc1)NCCC[NH+]1CCOCC1 ZINC000035817783 570458098 /nfs/dbraw/zinc/45/80/98/570458098.db2.gz RCPJRWUDHAMBGF-UHFFFAOYSA-N 1 2 379.457 1.166 50 30 GDEALO N#Cc1cccc(NC(=O)c2ccc3c(c2)nnn3CC[NH+]2CCOCC2)c1 ZINC000065255175 570753255 /nfs/dbraw/zinc/75/32/55/570753255.db2.gz KXBYTMKFHFCONU-UHFFFAOYSA-N 1 2 376.420 1.887 50 30 GDEALO C=C(C)COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NC)cc1OCC ZINC000055100338 518613838 /nfs/dbraw/zinc/61/38/38/518613838.db2.gz NNFMQQPVARARDN-MRXNPFEDSA-N 1 2 375.469 1.477 50 30 GDEALO C=C(C)COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)NC)cc1OCC ZINC000055100338 518613845 /nfs/dbraw/zinc/61/38/45/518613845.db2.gz NNFMQQPVARARDN-MRXNPFEDSA-N 1 2 375.469 1.477 50 30 GDEALO C=CC[NH+]1CCN(C(=O)CN2C(=O)C[C@H](c3ccc(Cl)cc3)NC2=O)CC1 ZINC000034730275 518861435 /nfs/dbraw/zinc/86/14/35/518861435.db2.gz OQFKGCVGTQEZQD-MRXNPFEDSA-N 1 2 390.871 1.653 50 30 GDEALO C#CCN(CC=C)C(=O)C[C@H]1C(=O)NCC[N@H+]1C/C=C/c1ccccc1OC ZINC000015077561 570246812 /nfs/dbraw/zinc/24/68/12/570246812.db2.gz NVIICDGTTLDVSX-RQMBKDMJSA-N 1 2 381.476 1.547 50 30 GDEALO C#CCN(CC=C)C(=O)C[C@H]1C(=O)NCC[N@@H+]1C/C=C/c1ccccc1OC ZINC000015077561 570246814 /nfs/dbraw/zinc/24/68/14/570246814.db2.gz NVIICDGTTLDVSX-RQMBKDMJSA-N 1 2 381.476 1.547 50 30 GDEALO NC(=O)c1ccccc1OCC#CCNC(=O)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000090743685 570414628 /nfs/dbraw/zinc/41/46/28/570414628.db2.gz PNLMRNHNBXXTHG-UHFFFAOYSA-N 1 2 388.427 1.843 50 30 GDEALO N#Cc1ccc(-n2cnc(NC(=O)[C@H]3C[N@H+](Cc4ccccc4)CCO3)n2)cc1 ZINC000089834953 211186095 /nfs/dbraw/zinc/18/60/95/211186095.db2.gz JDILCJKHPNHLDO-LJQANCHMSA-N 1 2 388.431 1.978 50 30 GDEALO N#Cc1ccc(-n2cnc(NC(=O)[C@H]3C[N@@H+](Cc4ccccc4)CCO3)n2)cc1 ZINC000089834953 211186099 /nfs/dbraw/zinc/18/60/99/211186099.db2.gz JDILCJKHPNHLDO-LJQANCHMSA-N 1 2 388.431 1.978 50 30 GDEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)c(O)c1 ZINC000020309614 523559397 /nfs/dbraw/zinc/55/93/97/523559397.db2.gz AYUMTTXJQPMBSP-SFHVURJKSA-N 1 2 397.431 1.936 50 30 GDEALO CCOCCOC(=NC(=O)c1ccccc1F)NCCC[NH+]1CCOCC1 ZINC000035817176 570458078 /nfs/dbraw/zinc/45/80/78/570458078.db2.gz GRWKKNRFHYVCJB-UHFFFAOYSA-N 1 2 381.448 1.687 50 30 GDEALO Cn1c(NC[C@H](c2c(F)cccc2Cl)[NH+](C)C)c(C#N)c(=O)n(C)c1=O ZINC000012800493 210011089 /nfs/dbraw/zinc/01/10/89/210011089.db2.gz WHSPKFBFLVGANB-CYBMUJFWSA-N 1 2 379.823 1.463 50 30 GDEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000001165818 209309080 /nfs/dbraw/zinc/30/90/80/209309080.db2.gz ZKIGVGLGVWTRIG-KRWDZBQOSA-N 1 2 389.408 1.602 50 30 GDEALO Cn1cc(C#N)cc1C(=O)N1CCC2(CCC(=O)N(CCc3c[nH+]c[nH]3)C2)CC1 ZINC000091951102 211213124 /nfs/dbraw/zinc/21/31/24/211213124.db2.gz JKHNFIJCKMASAG-UHFFFAOYSA-N 1 2 394.479 1.707 50 30 GDEALO Cn1cc(C#N)cc1C(=O)N1CCC2(CCC(=O)N(CCc3c[nH]c[nH+]3)C2)CC1 ZINC000091951102 211213126 /nfs/dbraw/zinc/21/31/26/211213126.db2.gz JKHNFIJCKMASAG-UHFFFAOYSA-N 1 2 394.479 1.707 50 30 GDEALO C[N@@H+]1C[C@@H](NC(=O)c2ccc(C#N)cc2)C[C@H]1C(=O)NCc1ccccc1F ZINC000067878597 211027562 /nfs/dbraw/zinc/02/75/62/211027562.db2.gz LOYUDUVVKFUKRQ-HKUYNNGSSA-N 1 2 380.423 1.816 50 30 GDEALO C[N@H+]1C[C@@H](NC(=O)c2ccc(C#N)cc2)C[C@H]1C(=O)NCc1ccccc1F ZINC000067878597 211027565 /nfs/dbraw/zinc/02/75/65/211027565.db2.gz LOYUDUVVKFUKRQ-HKUYNNGSSA-N 1 2 380.423 1.816 50 30 GDEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccco1)c1ccncc1 ZINC000006565626 526951537 /nfs/dbraw/zinc/95/15/37/526951537.db2.gz RVQVJKZULPYRMM-GHNGSUTGSA-N 1 2 397.431 1.819 50 30 GDEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101152813 570814893 /nfs/dbraw/zinc/81/48/93/570814893.db2.gz LFKUAMCPBIJGQJ-NOCRFKNCSA-N 1 2 389.408 1.602 50 30 GDEALO N#C[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NCCn3cc[nH+]c3)c2)C1 ZINC000097674411 231002911 /nfs/dbraw/zinc/00/29/11/231002911.db2.gz IUBPULCLECONBW-HNNXBMFYSA-N 1 2 387.465 1.237 50 30 GDEALO C=CCC(O)(CC=C)CNC(=O)C[C@H]1C(=O)NCC[N@H+]1C/C=C/c1ccccc1 ZINC000055341854 518685743 /nfs/dbraw/zinc/68/57/43/518685743.db2.gz AWKTUOIPBDMQOC-ZBWUASRJSA-N 1 2 397.519 1.890 50 30 GDEALO C=CCC(O)(CC=C)CNC(=O)C[C@H]1C(=O)NCC[N@@H+]1C/C=C/c1ccccc1 ZINC000055341854 518685750 /nfs/dbraw/zinc/68/57/50/518685750.db2.gz AWKTUOIPBDMQOC-ZBWUASRJSA-N 1 2 397.519 1.890 50 30 GDEALO N#CCCNC(=O)C[N@H+]1CCCN(C(=O)c2ccccc2C(F)(F)F)CC1 ZINC000036396724 526460224 /nfs/dbraw/zinc/46/02/24/526460224.db2.gz KIRKWBCIBPKKKQ-UHFFFAOYSA-N 1 2 382.386 1.883 50 30 GDEALO N#CCCNC(=O)C[N@@H+]1CCCN(C(=O)c2ccccc2C(F)(F)F)CC1 ZINC000036396724 526460230 /nfs/dbraw/zinc/46/02/30/526460230.db2.gz KIRKWBCIBPKKKQ-UHFFFAOYSA-N 1 2 382.386 1.883 50 30 GDEALO CN(CC(=O)ONC(=[NH2+])c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000006574660 570483773 /nfs/dbraw/zinc/48/37/73/570483773.db2.gz VTXTWAVFVWJARD-UHFFFAOYSA-N 1 2 392.393 1.079 50 30 GDEALO Cc1nc(N2CC[NH+](CC(=O)N3CCCC3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000006662592 570523921 /nfs/dbraw/zinc/52/39/21/570523921.db2.gz LRXJNMPUWRLMAK-UHFFFAOYSA-N 1 2 397.523 1.857 50 30 GDEALO COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000005206576 530538954 /nfs/dbraw/zinc/53/89/54/530538954.db2.gz JJZADZFAYVHOKE-QPRSIOOTSA-N 1 2 383.495 1.000 50 30 GDEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccncc1 ZINC000018066370 526824065 /nfs/dbraw/zinc/82/40/65/526824065.db2.gz HFEWDGJGZWYEBF-SFHVURJKSA-N 1 2 397.431 1.975 50 30 GDEALO CCOC(=O)N[C@@](O[NH+]=C(N)c1ccccc1)(C(=O)OCC)C(F)(F)F ZINC000006206485 570342434 /nfs/dbraw/zinc/34/24/34/570342434.db2.gz NGFQHOYWCRUQNM-CQSZACIVSA-N 1 2 377.319 1.891 50 30 GDEALO N#Cc1cc2n(n1)CC[N@@H+](C[C@@]1(O)CCCN(CCc3ccccc3)C1=O)C2 ZINC000067654372 211014327 /nfs/dbraw/zinc/01/43/27/211014327.db2.gz JIXYZKNSVNQLOD-NRFANRHFSA-N 1 2 379.464 1.167 50 30 GDEALO N#Cc1cc2n(n1)CC[N@H+](C[C@@]1(O)CCCN(CCc3ccccc3)C1=O)C2 ZINC000067654372 211014332 /nfs/dbraw/zinc/01/43/32/211014332.db2.gz JIXYZKNSVNQLOD-NRFANRHFSA-N 1 2 379.464 1.167 50 30 GDEALO COc1ccc(OC)c(-c2cc(C(=O)NCC#CC[NH+]3CCOCC3)[nH]n2)c1 ZINC000077100532 524789785 /nfs/dbraw/zinc/78/97/85/524789785.db2.gz CWMNKNYUNVZVHI-UHFFFAOYSA-N 1 2 384.436 1.159 50 30 GDEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccco1)c1ccncc1 ZINC000102883785 526950861 /nfs/dbraw/zinc/95/08/61/526950861.db2.gz RVQVJKZULPYRMM-SELCWUDQSA-N 1 2 397.431 1.819 50 30 GDEALO N#Cc1ccc(NC(=O)COCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000004742779 570956915 /nfs/dbraw/zinc/95/69/15/570956915.db2.gz QEGMDABPFCUPPD-UHFFFAOYSA-N 1 2 379.420 1.257 50 30 GDEALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)Nc2cc(OC)c(OC)cc2C#N)C1 ZINC000004694224 220748306 /nfs/dbraw/zinc/74/83/06/220748306.db2.gz ILOZKOVGGIFDAM-CYBMUJFWSA-N 1 2 375.425 1.789 50 30 GDEALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)Nc2cc(OC)c(OC)cc2C#N)C1 ZINC000004694224 220748309 /nfs/dbraw/zinc/74/83/09/220748309.db2.gz ILOZKOVGGIFDAM-CYBMUJFWSA-N 1 2 375.425 1.789 50 30 GDEALO C[C@H](Oc1cccc(C#N)c1)C(=O)NC[C@]1([NH+]2CCOCC2)CCSC1 ZINC000058203243 222045278 /nfs/dbraw/zinc/04/52/78/222045278.db2.gz WQMPKIXMMXSYMX-HNAYVOBHSA-N 1 2 375.494 1.650 50 30 GDEALO N#Cc1cc2n(n1)CC[N@@H+](C[C@]1(O)CCCN(CCc3ccccc3)C1=O)C2 ZINC000067654373 222152007 /nfs/dbraw/zinc/15/20/07/222152007.db2.gz JIXYZKNSVNQLOD-OAQYLSRUSA-N 1 2 379.464 1.167 50 30 GDEALO N#Cc1cc2n(n1)CC[N@H+](C[C@]1(O)CCCN(CCc3ccccc3)C1=O)C2 ZINC000067654373 222152010 /nfs/dbraw/zinc/15/20/10/222152010.db2.gz JIXYZKNSVNQLOD-OAQYLSRUSA-N 1 2 379.464 1.167 50 30 GDEALO Cc1cc(C)c(C#N)c(N2C[C@H]3OC(=O)N(CCC[NH+]4CCOCC4)[C@H]3C2)n1 ZINC000067788665 222159405 /nfs/dbraw/zinc/15/94/05/222159405.db2.gz ANNCZVHDRNEYHN-ZWKOTPCHSA-N 1 2 385.468 1.302 50 30 GDEALO COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)c1ccc(C#N)cc1)CC2 ZINC000095510448 222342056 /nfs/dbraw/zinc/34/20/56/222342056.db2.gz PDQGNUBPIIQUOB-UHFFFAOYSA-N 1 2 393.447 1.444 50 30 GDEALO C=CCN1C(=O)[C@@H](C)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2 ZINC000040399761 518843260 /nfs/dbraw/zinc/84/32/60/518843260.db2.gz ONODWBGKKDYPCN-CYBMUJFWSA-N 1 2 383.901 1.827 50 30 GDEALO C=CCNC(=O)CN1CC[NH+](CC(=O)N(Cc2ccccc2)[C@H](C)C2CC2)CC1 ZINC000023265546 518887729 /nfs/dbraw/zinc/88/77/29/518887729.db2.gz OAKRLBIGOLSMLG-LJQANCHMSA-N 1 2 398.551 1.734 50 30 GDEALO C=C[C@](C)(CO)[N@H+]1CCO[C@H](CN(CCOC)C(=O)c2ccccc2F)C1 ZINC000034691564 519302791 /nfs/dbraw/zinc/30/27/91/519302791.db2.gz KPUDRHYOAWGFPQ-OXQOHEQNSA-N 1 2 380.460 1.552 50 30 GDEALO C=C[C@](C)(CO)[N@@H+]1CCO[C@H](CN(CCOC)C(=O)c2ccccc2F)C1 ZINC000034691564 519302795 /nfs/dbraw/zinc/30/27/95/519302795.db2.gz KPUDRHYOAWGFPQ-OXQOHEQNSA-N 1 2 380.460 1.552 50 30 GDEALO O=C(Cn1cc[nH+]c1)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000010809601 527392659 /nfs/dbraw/zinc/39/26/59/527392659.db2.gz HXPROVAMDLZCIX-UHFFFAOYSA-N 1 2 375.454 1.773 50 30 GDEALO N#Cc1ccc(OCC[NH+]2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 ZINC000024244843 570482359 /nfs/dbraw/zinc/48/23/59/570482359.db2.gz ZIAMSLONPHBNIO-UHFFFAOYSA-N 1 2 392.525 1.675 50 30 GDEALO C[NH+](C)c1ccc(N2C(=NC(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000006659892 530541820 /nfs/dbraw/zinc/54/18/20/530541820.db2.gz JHKSNUWOZWBOQU-OFXSGMSSSA-N 1 2 378.479 1.268 50 30 GDEALO C#CCNS(=O)(=O)c1cccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000017358082 212104689 /nfs/dbraw/zinc/10/46/89/212104689.db2.gz KGSVIUJETYIOSA-UHFFFAOYSA-N 1 2 397.500 1.556 50 30 GDEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccnc1 ZINC000005043451 526824562 /nfs/dbraw/zinc/82/45/62/526824562.db2.gz UQICMZYOPFBSGA-GOSISDBHSA-N 1 2 397.431 1.975 50 30 GDEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000004755730 570403280 /nfs/dbraw/zinc/40/32/80/570403280.db2.gz OVCSPJPFHXZMFL-QGZVFWFLSA-N 1 2 389.408 1.602 50 30 GDEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccncc1 ZINC000006813605 570494840 /nfs/dbraw/zinc/49/48/40/570494840.db2.gz HFEWDGJGZWYEBF-GOSISDBHSA-N 1 2 397.431 1.975 50 30 GDEALO C[NH+](C)c1ccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005246045 530538847 /nfs/dbraw/zinc/53/88/47/530538847.db2.gz QSADCGWPCDQLAR-MPOGACDISA-N 1 2 379.507 1.764 50 30 GDEALO Cn1c(C[NH+]2CCC(O)CC2)nnc1C1CCN(c2ncccc2C#N)CC1 ZINC000096163285 136184795 /nfs/dbraw/zinc/18/47/95/136184795.db2.gz AZLYMTPIMUPYLP-UHFFFAOYSA-N 1 2 381.484 1.422 50 30 GDEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000017147428 221379227 /nfs/dbraw/zinc/37/92/27/221379227.db2.gz OAWLXTYKSAIQSK-KRWDZBQOSA-N 1 2 389.408 1.602 50 30 GDEALO C[C@](C#N)(NC(=O)C[NH+]1CCC(NC(=O)NC2CCCCC2)CC1)C1CC1 ZINC000055027549 525136052 /nfs/dbraw/zinc/13/60/52/525136052.db2.gz MMWRVRMCKDHMHS-HXUWFJFHSA-N 1 2 375.517 1.891 50 30 GDEALO COc1cc(OC)nc(NC(=O)CN2CC[NH+](Cc3ccc(C#N)cc3)CC2)n1 ZINC000022834510 570555454 /nfs/dbraw/zinc/55/54/54/570555454.db2.gz BBVUNMKCYCQTIX-UHFFFAOYSA-N 1 2 396.451 1.122 50 30 GDEALO C=CCn1c(=O)c2c(nc3n2CC(C)=[NH+]N3Cc2ccccc2F)n(C)c1=O ZINC000008725101 212095652 /nfs/dbraw/zinc/09/56/52/212095652.db2.gz VGBUJHMHKWGQPS-UHFFFAOYSA-N 1 2 382.399 1.618 50 30 GDEALO C[C@H](C(=O)Nc1cccc(C#N)c1)[NH+]1CCN(c2ncnc3c2cnn3C)CC1 ZINC000012933727 221247858 /nfs/dbraw/zinc/24/78/58/221247858.db2.gz NEGLKUKJRPCMIA-CQSZACIVSA-N 1 2 390.451 1.384 50 30 GDEALO N#Cc1ccsc1NC(=O)CN1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000022787768 221569974 /nfs/dbraw/zinc/56/99/74/221569974.db2.gz XWFBEWVYTFZMQX-UHFFFAOYSA-N 1 2 389.525 1.578 50 30 GDEALO C=CCNC(=O)Cn1cc(OC)c(=O)cc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000022698694 518902806 /nfs/dbraw/zinc/90/28/06/518902806.db2.gz HLQLNVNSXAQORJ-UHFFFAOYSA-N 1 2 396.491 1.481 50 30 GDEALO N#Cc1ccc(C[NH+]2CCN(C(=O)CNC(=O)Cc3ccccc3)CC2)cc1 ZINC000023702400 570330213 /nfs/dbraw/zinc/33/02/13/570330213.db2.gz UTXRLHIFTKUUNA-UHFFFAOYSA-N 1 2 376.460 1.561 50 30 GDEALO CCCn1c(N[NH+]=Cc2ccc(N(C)C)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004816202 570408326 /nfs/dbraw/zinc/40/83/26/570408326.db2.gz IBZWIQMBAZSACN-UDWIEESQSA-N 1 2 383.456 1.356 50 30 GDEALO C=C(C)COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NC)cc1OCC ZINC000055100336 518613301 /nfs/dbraw/zinc/61/33/01/518613301.db2.gz NNFMQQPVARARDN-INIZCTEOSA-N 1 2 375.469 1.477 50 30 GDEALO C=C(C)COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NC)cc1OCC ZINC000055100336 518613308 /nfs/dbraw/zinc/61/33/08/518613308.db2.gz NNFMQQPVARARDN-INIZCTEOSA-N 1 2 375.469 1.477 50 30 GDEALO CC1(C)NC(=O)N(CCC[NH+]2CCN(c3oc(C4CC4)nc3C#N)CC2)C1=O ZINC000048250120 570226485 /nfs/dbraw/zinc/22/64/85/570226485.db2.gz KFDCYADBOWEXNJ-UHFFFAOYSA-N 1 2 386.456 1.266 50 30 GDEALO O=C(CNC(=O)N1CCN(c2cccc[nH+]2)CC1)Nc1nnc(C2CC2)s1 ZINC000049547990 570269439 /nfs/dbraw/zinc/26/94/39/570269439.db2.gz GHGHGCMHDVIUAQ-UHFFFAOYSA-N 1 2 387.469 1.930 50 30 GDEALO C=CCNC(=O)C[NH+]1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1 ZINC000054389647 518890168 /nfs/dbraw/zinc/89/01/68/518890168.db2.gz BATFVARYEIIAIX-UHFFFAOYSA-N 1 2 377.452 1.216 50 30 GDEALO Cc1c(C#N)c2[nH]c3ccccc3n2c(=O)c1CCC(=O)NCCc1c[nH+]c[nH]1 ZINC000101509730 570825958 /nfs/dbraw/zinc/82/59/58/570825958.db2.gz RVZRBLRQFVPQHC-UHFFFAOYSA-N 1 2 388.431 1.976 50 30 GDEALO Cc1c(C#N)c2[nH]c3ccccc3n2c(=O)c1CCC(=O)NCCc1c[nH]c[nH+]1 ZINC000101509730 570825961 /nfs/dbraw/zinc/82/59/61/570825961.db2.gz RVZRBLRQFVPQHC-UHFFFAOYSA-N 1 2 388.431 1.976 50 30 GDEALO CCN(CC)c1ccc(C=[NH+]Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 ZINC000004811997 570999290 /nfs/dbraw/zinc/99/92/90/570999290.db2.gz JXHDKKINCOBOBJ-UDWIEESQSA-N 1 2 383.456 1.263 50 30 GDEALO C=CCn1c(N)c(C(=O)NCC[NH+]2CCOCC2)c2nc3ccccc3nc21 ZINC000019939284 519193697 /nfs/dbraw/zinc/19/36/97/519193697.db2.gz LCGRIAFGQZICCB-UHFFFAOYSA-N 1 2 380.452 1.415 50 30 GDEALO CCN(CC)c1ccc(C=[NH+]Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 ZINC000029650812 570477168 /nfs/dbraw/zinc/47/71/68/570477168.db2.gz JXHDKKINCOBOBJ-NDENLUEZSA-N 1 2 383.456 1.263 50 30 GDEALO N#Cc1ccc(C(=O)N2CCC3(CC2)c2[nH+]c[nH]c2CCN3C(=O)C2CC2)cn1 ZINC000095519975 222345566 /nfs/dbraw/zinc/34/55/66/222345566.db2.gz AFVOUPVXBTYILN-UHFFFAOYSA-N 1 2 390.447 1.603 50 30 GDEALO C=CCNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945142 518881455 /nfs/dbraw/zinc/88/14/55/518881455.db2.gz ZPPOBPABXPSSRL-GOSISDBHSA-N 1 2 382.464 1.561 50 30 GDEALO Cc1cc(C)cc(N(CCC#N)C(=O)C[NH+]2CCC(NS(C)(=O)=O)CC2)c1 ZINC000012763384 524406751 /nfs/dbraw/zinc/40/67/51/524406751.db2.gz DZAKZKNMIQOTTC-UHFFFAOYSA-N 1 2 392.525 1.564 50 30 GDEALO Cc1oc2nc[nH]c(=O)c2c1C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000048237307 570222523 /nfs/dbraw/zinc/22/25/23/570222523.db2.gz VYKKAKPBGLIYEO-UHFFFAOYSA-N 1 2 377.404 1.654 50 30 GDEALO COC(=O)C(C(=O)CSc1[nH+]cnc2c1cnn2C)=C1Nc2ccccc2N1 ZINC000011679173 570322375 /nfs/dbraw/zinc/32/23/75/570322375.db2.gz MOMTZTWCCWIANZ-UHFFFAOYSA-N 1 2 396.432 1.947 50 30 GDEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000004755731 570403324 /nfs/dbraw/zinc/40/33/24/570403324.db2.gz OVCSPJPFHXZMFL-KRWDZBQOSA-N 1 2 389.408 1.602 50 30 GDEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101152815 570814849 /nfs/dbraw/zinc/81/48/49/570814849.db2.gz LFKUAMCPBIJGQJ-VZVUQDNOSA-N 1 2 389.408 1.602 50 30 GDEALO N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2cn3ccccc3[nH+]2)CC1 ZINC000007285746 570825022 /nfs/dbraw/zinc/82/50/22/570825022.db2.gz FQLDORXEQXGCAQ-UHFFFAOYSA-N 1 2 381.461 1.712 50 30 GDEALO C=CCOc1cccnc1C(=O)N1CC[NH+](Cc2ccc(C(N)=O)cc2)CC1 ZINC000170591666 570850401 /nfs/dbraw/zinc/85/04/01/570850401.db2.gz KOLZVWLWOJVKBP-UHFFFAOYSA-N 1 2 380.448 1.703 50 30 GDEALO Cn1c(C[NH+]2CCCC2)nnc1C1CCN(C(=O)c2ccc(C#N)nc2)CC1 ZINC000096153804 222391908 /nfs/dbraw/zinc/39/19/08/222391908.db2.gz DMNGUROPXKQHPX-UHFFFAOYSA-N 1 2 379.468 1.697 50 30 GDEALO C=CC[NH+]1CCN(C(=O)CN2C(=O)C[C@@H](c3ccc(Cl)cc3)NC2=O)CC1 ZINC000034730277 518861356 /nfs/dbraw/zinc/86/13/56/518861356.db2.gz OQFKGCVGTQEZQD-INIZCTEOSA-N 1 2 390.871 1.653 50 30 GDEALO Cc1cc(C)c(C#N)c(N2CC[NH+](Cc3cc(=O)n4ccsc4n3)CC2)n1 ZINC000015143811 570773640 /nfs/dbraw/zinc/77/36/40/570773640.db2.gz DJUZDBCNJDFFHJ-UHFFFAOYSA-N 1 2 380.477 1.962 50 30 GDEALO C=CCN(CC=C)C(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(OC)c(OC)c1 ZINC000012302348 518764363 /nfs/dbraw/zinc/76/43/63/518764363.db2.gz IHPRUMHMKAIXRE-KRWDZBQOSA-N 1 2 387.480 1.595 50 30 GDEALO C=CCN(CC=C)C(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(OC)c(OC)c1 ZINC000012302348 518764371 /nfs/dbraw/zinc/76/43/71/518764371.db2.gz IHPRUMHMKAIXRE-KRWDZBQOSA-N 1 2 387.480 1.595 50 30 GDEALO C=CCNC(=O)C[NH+]1CCN([C@@H](C)C(=O)Nc2cc(Cl)ccc2OC)CC1 ZINC000022358840 518889543 /nfs/dbraw/zinc/88/95/43/518889543.db2.gz NQOHOCQCZIEGLO-AWEZNQCLSA-N 1 2 394.903 1.595 50 30 GDEALO CN(CC(=O)ONC(=[NH2+])c1ccncc1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000005077754 522529866 /nfs/dbraw/zinc/52/98/66/522529866.db2.gz QKFRBSBNRBAPGG-UHFFFAOYSA-N 1 2 398.444 1.719 50 30 GDEALO COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000005206573 530539173 /nfs/dbraw/zinc/53/91/73/530539173.db2.gz JJZADZFAYVHOKE-HJPHCXOUSA-N 1 2 383.495 1.000 50 30 GDEALO C[NH+](C)c1ccc(N2C(=NC(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000006659895 220948771 /nfs/dbraw/zinc/94/87/71/220948771.db2.gz JHKSNUWOZWBOQU-AYGAQVIVSA-N 1 2 378.479 1.268 50 30 GDEALO COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)c1cccc(C#N)c1)CC2 ZINC000095518760 222345125 /nfs/dbraw/zinc/34/51/25/222345125.db2.gz RNQQFKCHPRNVMU-UHFFFAOYSA-N 1 2 393.447 1.444 50 30 GDEALO COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)[C@@H]1C[N+](C)=O ZINC000005523416 570444479 /nfs/dbraw/zinc/44/44/79/570444479.db2.gz KYCLTSDYQIAOSW-XLTHYULKSA-N 1 2 376.409 1.363 50 30 GDEALO CNS(=O)(=O)c1ccc(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000015021468 570872324 /nfs/dbraw/zinc/87/23/24/570872324.db2.gz CLANRWGJYUIDTA-UHFFFAOYSA-N 1 2 398.488 1.424 50 30 GDEALO C[C@H](c1ccc(S(N)(=O)=O)cc1)[N@H+](C)CC(=O)Nc1sccc1C#N ZINC000032542289 530607826 /nfs/dbraw/zinc/60/78/26/530607826.db2.gz RIDTYYAUZMJRAQ-LLVKDONJSA-N 1 2 378.479 1.899 50 30 GDEALO C[C@H](c1ccc(S(N)(=O)=O)cc1)[N@@H+](C)CC(=O)Nc1sccc1C#N ZINC000032542289 530607829 /nfs/dbraw/zinc/60/78/29/530607829.db2.gz RIDTYYAUZMJRAQ-LLVKDONJSA-N 1 2 378.479 1.899 50 30 GDEALO C[C@@H](C(=O)Nc1cccc(C#N)c1)[NH+]1CCN(c2ncnc3c2cnn3C)CC1 ZINC000012933733 221247867 /nfs/dbraw/zinc/24/78/67/221247867.db2.gz NEGLKUKJRPCMIA-AWEZNQCLSA-N 1 2 390.451 1.384 50 30 GDEALO C#CC[NH+]1CCN(C(=O)CCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000095396533 518270596 /nfs/dbraw/zinc/27/05/96/518270596.db2.gz SKMDGGXTTCUMPL-UHFFFAOYSA-N 1 2 391.537 1.430 50 30 GDEALO C=C[C@@](C)(CO)[N@H+]1CCO[C@H](CN(CCOC)C(=O)c2ccccc2F)C1 ZINC000034691563 519297663 /nfs/dbraw/zinc/29/76/63/519297663.db2.gz KPUDRHYOAWGFPQ-UZLBHIALSA-N 1 2 380.460 1.552 50 30 GDEALO C=C[C@@](C)(CO)[N@@H+]1CCO[C@H](CN(CCOC)C(=O)c2ccccc2F)C1 ZINC000034691563 519297671 /nfs/dbraw/zinc/29/76/71/519297671.db2.gz KPUDRHYOAWGFPQ-UZLBHIALSA-N 1 2 380.460 1.552 50 30 GDEALO Cn1c(C[NH+](C)C)nnc1[C@H]1C[C@@H](NC(=O)c2ccc(C#CC(C)(C)O)o2)C1 ZINC000244763993 570458148 /nfs/dbraw/zinc/45/81/48/570458148.db2.gz OZINURGWZLXUMP-OKILXGFUSA-N 1 2 385.468 1.268 50 30 GDEALO N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)CC2=CSC3=[NH+]CCN23)cc1 ZINC000222615546 570747657 /nfs/dbraw/zinc/74/76/57/570747657.db2.gz KXJNDTXFKVMAJS-IAGOWNOFSA-N 1 2 384.461 1.861 50 30 GDEALO