smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCCCO)[C@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000071759458 205294128 /nfs/dbraw/zinc/29/41/28/205294128.db2.gz RYBZKDHKUAIISI-FQEVSTJZSA-N 1 3 385.552 1.829 50 0 GDAAHO CCN1C(=O)N(CCN(C)C)C(=O)C12CC[NH+](C1Cc3ccccc3C1)CC2 ZINC000020351391 570252479 /nfs/dbraw/zinc/25/24/79/570252479.db2.gz LGUTUQCLUIAMIV-UHFFFAOYSA-N 1 3 384.524 1.834 50 0 GDAAHO CN1CCCCC[C@H]1C(=O)N1CCC([NH+]2CCC(C(=O)NC3CC3)CC2)CC1 ZINC000012582749 570684558 /nfs/dbraw/zinc/68/45/58/570684558.db2.gz NRHRTQXQDGYVOV-FQEVSTJZSA-N 1 3 390.572 1.842 50 0 GDAAHO CCN1CCN(C[C@@H]2C[N@H+](Cc3cc4c(cc3OC)CCC4)C[C@@H]2CO)CC1 ZINC000095377335 571065281 /nfs/dbraw/zinc/06/52/81/571065281.db2.gz CDELORSDIAJUNH-FGZHOGPDSA-N 1 3 387.568 1.862 50 0 GDAAHO CCN1CCN(C[C@@H]2C[N@@H+](Cc3cc4c(cc3OC)CCC4)C[C@@H]2CO)CC1 ZINC000095377335 571065282 /nfs/dbraw/zinc/06/52/82/571065282.db2.gz CDELORSDIAJUNH-FGZHOGPDSA-N 1 3 387.568 1.862 50 0 GDAAHO Cc1nncn1CC[N@H+]1CCC[C@@H](CCC(=O)N(C)C2CCN(C)CC2)C1 ZINC000095509478 571080738 /nfs/dbraw/zinc/08/07/38/571080738.db2.gz WRKYTTLJWHKTNK-SFHVURJKSA-N 1 3 376.549 1.631 50 0 GDAAHO Cc1nncn1CC[N@@H+]1CCC[C@@H](CCC(=O)N(C)C2CCN(C)CC2)C1 ZINC000095509478 571080739 /nfs/dbraw/zinc/08/07/39/571080739.db2.gz WRKYTTLJWHKTNK-SFHVURJKSA-N 1 3 376.549 1.631 50 0 GDAAHO Cc1c(CN2CC[C@@H]([NH+]3CCN(CCc4ccccc4)CC3)[C@H](O)C2)cnn1C ZINC000067803933 205260398 /nfs/dbraw/zinc/26/03/98/205260398.db2.gz VRYRVASNBLVEHA-DHIUTWEWSA-N 1 3 397.567 1.524 50 0 GDAAHO CN1CCC[N@H+](C[C@@H]2CN(Cc3c[nH]nc3-c3ccccc3)C[C@@H]2CO)CC1 ZINC000091965923 571038059 /nfs/dbraw/zinc/03/80/59/571038059.db2.gz QWPMJTRAHNRZDP-NHCUHLMSSA-N 1 3 383.540 1.755 50 0 GDAAHO CN1CCC[N@@H+](C[C@@H]2CN(Cc3c[nH]nc3-c3ccccc3)C[C@@H]2CO)CC1 ZINC000091965923 571038061 /nfs/dbraw/zinc/03/80/61/571038061.db2.gz QWPMJTRAHNRZDP-NHCUHLMSSA-N 1 3 383.540 1.755 50 0 GDAAHO O=C(NCCN1CCCC1)[C@@H]1CCC[N@@H+](C2CCN(Cc3ccncc3)CC2)C1 ZINC000071775822 205297808 /nfs/dbraw/zinc/29/78/08/205297808.db2.gz RATDREQBQAAOLM-OAQYLSRUSA-N 1 3 399.583 1.970 50 0 GDAAHO O=C(NCCN1CCCC1)[C@@H]1CCC[N@H+](C2CCN(Cc3ccncc3)CC2)C1 ZINC000071775822 205297812 /nfs/dbraw/zinc/29/78/12/205297812.db2.gz RATDREQBQAAOLM-OAQYLSRUSA-N 1 3 399.583 1.970 50 0 GDAAHO CCN1CCN(CCN2CC3(CC[NH+](CCCSC)CC3)OC2=O)CC1 ZINC000072432202 205351121 /nfs/dbraw/zinc/35/11/21/205351121.db2.gz JSQKQPXTCRWTJX-UHFFFAOYSA-N 1 3 384.590 1.664 50 0 GDAAHO CC(C)N1CCN(CCN2CC3(CC[NH+]([C@H]4CCCOC4)CC3)OC2=O)CC1 ZINC000072407313 205346134 /nfs/dbraw/zinc/34/61/34/205346134.db2.gz SIZYTKDMYZANQJ-IBGZPJMESA-N 1 3 394.560 1.478 50 0 GDAAHO [NH3+][C@H]1C[C@H](c2nnc(CN3CCN(C4CCSCC4)CC3)n2C2CC2)C1 ZINC000243892534 206128991 /nfs/dbraw/zinc/12/89/91/206128991.db2.gz AIJFNQPUJFBYDT-SHTZXODSSA-N 1 3 376.574 1.831 50 0 GDAAHO O=C1NCCN1CCNCc1ccc(OC[C@H](O)C[NH+]2CCCCC2)cc1 ZINC000012057718 570603094 /nfs/dbraw/zinc/60/30/94/570603094.db2.gz ILZVJYCGOYSWCX-GOSISDBHSA-N 1 3 376.501 1.027 50 0 GDAAHO CNC(=O)CCN(C)Cc1cccc(OC[C@H](O)C[NH+]2CCCCCC2)c1 ZINC000095517697 571084713 /nfs/dbraw/zinc/08/47/13/571084713.db2.gz QCKKCOUZFGSLLA-LJQANCHMSA-N 1 3 377.529 1.870 50 0 GDAAHO COc1cc(CNCCn2cccn2)ccc1OC[C@@H](O)C[N@H+](C)C(C)C ZINC000012049972 204368914 /nfs/dbraw/zinc/36/89/14/204368914.db2.gz IXHJOKXVOWUYOK-SFHVURJKSA-N 1 3 376.501 1.761 50 0 GDAAHO COc1cc(CNCCn2cccn2)ccc1OC[C@@H](O)C[N@@H+](C)C(C)C ZINC000012049972 204368917 /nfs/dbraw/zinc/36/89/17/204368917.db2.gz IXHJOKXVOWUYOK-SFHVURJKSA-N 1 3 376.501 1.761 50 0 GDAAHO O=C([C@H]1CCC[N@@H+](C2CCN(Cc3ccncc3)CC2)C1)N1CCCNCC1 ZINC000071707871 205286698 /nfs/dbraw/zinc/28/66/98/205286698.db2.gz JVSGMXRMWGINDR-FQEVSTJZSA-N 1 3 385.556 1.580 50 0 GDAAHO O=C([C@H]1CCC[N@H+](C2CCN(Cc3ccncc3)CC2)C1)N1CCCNCC1 ZINC000071707871 205286701 /nfs/dbraw/zinc/28/67/01/205286701.db2.gz JVSGMXRMWGINDR-FQEVSTJZSA-N 1 3 385.556 1.580 50 0 GDAAHO NC1(C(=O)N2CCC([N@@H+]3CCC[C@@H](C(=O)NCc4ccccn4)C3)CC2)CCC1 ZINC000071751900 205291004 /nfs/dbraw/zinc/29/10/04/205291004.db2.gz WWVSYKZKXKGCOJ-QGZVFWFLSA-N 1 3 399.539 1.282 50 0 GDAAHO NC1(C(=O)N2CCC([N@H+]3CCC[C@@H](C(=O)NCc4ccccn4)C3)CC2)CCC1 ZINC000071751900 205291009 /nfs/dbraw/zinc/29/10/09/205291009.db2.gz WWVSYKZKXKGCOJ-QGZVFWFLSA-N 1 3 399.539 1.282 50 0 GDAAHO Cc1sc2nc(CC[NH3+])nc(N(C)CC3CCN(CCO)CC3)c2c1C ZINC000065462757 222129685 /nfs/dbraw/zinc/12/96/85/222129685.db2.gz YNZNJAQXVHFBEW-UHFFFAOYSA-N 1 3 377.558 1.950 50 0 GDAAHO O=C(C[C@H]1C[NH2+]CCO1)N1CCC(N2CCN(Cc3ccccc3)CC2)CC1 ZINC000215680552 570290801 /nfs/dbraw/zinc/29/08/01/570290801.db2.gz ALTVQXPCGFSUBM-NRFANRHFSA-N 1 3 386.540 1.174 50 0 GDAAHO CC(C)OCCC[NH2+]Cc1cccc(OC[C@H](O)CN2CCC(O)CC2)c1 ZINC000012301525 204390388 /nfs/dbraw/zinc/39/03/88/204390388.db2.gz ZURCDZNFBAJTMT-HXUWFJFHSA-N 1 3 380.529 1.788 50 0 GDAAHO CCN1CCC[C@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)c1nonc1C ZINC000012315184 204396031 /nfs/dbraw/zinc/39/60/31/204396031.db2.gz XQJFAJODEOGKNQ-SFHVURJKSA-N 1 3 393.532 1.663 50 0 GDAAHO NC1(C(=O)N2CCC([N@@H+]3CCC[C@@H](C(=O)NCCc4ccccc4)C3)CC2)CC1 ZINC000071439514 205283922 /nfs/dbraw/zinc/28/39/22/205283922.db2.gz GGNKRMRJJXKTFF-LJQANCHMSA-N 1 3 398.551 1.540 50 0 GDAAHO NC1(C(=O)N2CCC([N@H+]3CCC[C@@H](C(=O)NCCc4ccccc4)C3)CC2)CC1 ZINC000071439514 205283926 /nfs/dbraw/zinc/28/39/26/205283926.db2.gz GGNKRMRJJXKTFF-LJQANCHMSA-N 1 3 398.551 1.540 50 0 GDAAHO CN(C)CCC[NH+]1CCC(N2C[C@H](COc3ccc(F)cc3)OCC2=O)CC1 ZINC000299767671 206186787 /nfs/dbraw/zinc/18/67/87/206186787.db2.gz JGWPNYRSEWQDLB-HXUWFJFHSA-N 1 3 393.503 1.848 50 0 GDAAHO CC(=O)NCC(=O)N(CC[NH+](C)C)C[C@H]1CCCN(Cc2ccccc2F)C1 ZINC000012091617 570607799 /nfs/dbraw/zinc/60/77/99/570607799.db2.gz IWPLDTNKYLKQEB-SFHVURJKSA-N 1 3 392.519 1.564 50 0 GDAAHO C[N@H+](Cc1ccccc1)C1CCN(C(=O)NCCN2CCC[C@H](CO)C2)CC1 ZINC000426477137 529998578 /nfs/dbraw/zinc/99/85/78/529998578.db2.gz ALRMOTYALVXULW-FQEVSTJZSA-N 1 3 388.556 1.997 50 0 GDAAHO C[N@@H+](Cc1ccccc1)C1CCN(C(=O)NCCN2CCC[C@H](CO)C2)CC1 ZINC000426477137 529998580 /nfs/dbraw/zinc/99/85/80/529998580.db2.gz ALRMOTYALVXULW-FQEVSTJZSA-N 1 3 388.556 1.997 50 0 GDAAHO NCc1cn(C[C@@H]2CCC[N@H+](Cc3cc(=O)n4c5c(cccc35)CCC4)C2)nn1 ZINC000023581252 570365901 /nfs/dbraw/zinc/36/59/01/570365901.db2.gz YKHUXDFNEHPBGV-MRXNPFEDSA-N 1 3 392.507 1.910 50 0 GDAAHO NCc1cn(C[C@@H]2CCC[N@@H+](Cc3cc(=O)n4c5c(cccc35)CCC4)C2)nn1 ZINC000023581252 570365902 /nfs/dbraw/zinc/36/59/02/570365902.db2.gz YKHUXDFNEHPBGV-MRXNPFEDSA-N 1 3 392.507 1.910 50 0 GDAAHO O=C1NCCN1CCNCc1ccc(OC[C@@H](O)C[NH+]2CCCCC2)cc1 ZINC000012057721 570603029 /nfs/dbraw/zinc/60/30/29/570603029.db2.gz ILZVJYCGOYSWCX-SFHVURJKSA-N 1 3 376.501 1.027 50 0 GDAAHO Cn1nc(C(=O)NCCN2CCCCC2)c2c1CC[C@H]([NH2+]Cc1ccco1)C2 ZINC000019143579 570959049 /nfs/dbraw/zinc/95/90/49/570959049.db2.gz MSPNZYKILWMDKK-INIZCTEOSA-N 1 3 385.512 1.876 50 0 GDAAHO COc1c(C)cc(C)cc1CN1C[C@H](CO)[C@H](C[N@@H+]2CCCN(C)CC2)C1 ZINC000091665090 571024836 /nfs/dbraw/zinc/02/48/36/571024836.db2.gz XXJCYPGURFXYKY-NHCUHLMSSA-N 1 3 375.557 1.990 50 0 GDAAHO COc1c(C)cc(C)cc1CN1C[C@H](CO)[C@H](C[N@H+]2CCCN(C)CC2)C1 ZINC000091665090 571024838 /nfs/dbraw/zinc/02/48/38/571024838.db2.gz XXJCYPGURFXYKY-NHCUHLMSSA-N 1 3 375.557 1.990 50 0 GDAAHO O=C([C@@H]1C[NH+]2CCC1CC2)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1 ZINC000084610243 571026880 /nfs/dbraw/zinc/02/68/80/571026880.db2.gz KJHKPPIMRRBXGB-TZIWHRDSSA-N 1 3 397.567 1.784 50 0 GDAAHO CCN(Cc1cc(OC)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1)C1CC1 ZINC000095508152 571079919 /nfs/dbraw/zinc/07/99/19/571079919.db2.gz JQKPCRBZEOCMOU-LJQANCHMSA-N 1 3 378.513 1.876 50 0 GDAAHO CCN1CCN(CCN2CC3(CC[NH+]([C@@H]4CCCOC4)CC3)OC2=O)CC1 ZINC000072424109 205348122 /nfs/dbraw/zinc/34/81/22/205348122.db2.gz KZGYQACMMLYSEA-GOSISDBHSA-N 1 3 380.533 1.090 50 0 GDAAHO COc1ccc(OC[C@H](O)C[NH+]2CCC(O)CC2)c(CNCCOC(C)C)c1 ZINC000015074900 570878366 /nfs/dbraw/zinc/87/83/66/570878366.db2.gz MMHZRTHNSRJSQT-LJQANCHMSA-N 1 3 396.528 1.406 50 0 GDAAHO C[NH2+]CC(=O)N1CCC(Oc2ccc(C(=O)NCCN(C)C)cc2Cl)CC1 ZINC000095497872 571074881 /nfs/dbraw/zinc/07/48/81/571074881.db2.gz RSJOPWVBQDEOSO-UHFFFAOYSA-N 1 3 396.919 1.221 50 0 GDAAHO NC(=O)[C@@H]1CCC[N@H+](CCCNC(=O)c2ccc(-c3cnccc3N)cc2)C1 ZINC000426641294 231248502 /nfs/dbraw/zinc/24/85/02/231248502.db2.gz AHJXAVBSNPKEIM-QGZVFWFLSA-N 1 3 381.480 1.478 50 0 GDAAHO NC(=O)[C@@H]1CCC[N@@H+](CCCNC(=O)c2ccc(-c3cnccc3N)cc2)C1 ZINC000426641294 231248506 /nfs/dbraw/zinc/24/85/06/231248506.db2.gz AHJXAVBSNPKEIM-QGZVFWFLSA-N 1 3 381.480 1.478 50 0 GDAAHO CN1CC2(C[C@@H]1C(=O)NCc1ccc(C(=O)N3CCCC3)cc1)CC[NH2+]CC2 ZINC000072425145 205348589 /nfs/dbraw/zinc/34/85/89/205348589.db2.gz QSEOYUOADNKBPT-LJQANCHMSA-N 1 3 384.524 1.613 50 0 GDAAHO Cc1cc(N2CCN(C(=O)[C@H]3CCC[N@H+](Cc4ccco4)C3)CC2)nc(N)n1 ZINC000095528462 136181633 /nfs/dbraw/zinc/18/16/33/136181633.db2.gz ZDHVBNUWGQJRGL-INIZCTEOSA-N 1 3 384.484 1.521 50 0 GDAAHO Cc1cc(N2CCN(C(=O)[C@H]3CCC[N@@H+](Cc4ccco4)C3)CC2)nc(N)n1 ZINC000095528462 136181634 /nfs/dbraw/zinc/18/16/34/136181634.db2.gz ZDHVBNUWGQJRGL-INIZCTEOSA-N 1 3 384.484 1.521 50 0 GDAAHO CN1CCOC[C@H](CNC(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)C1 ZINC000096130970 570210658 /nfs/dbraw/zinc/21/06/58/570210658.db2.gz WBYUEZDECVHNHP-MRXNPFEDSA-N 1 3 376.501 1.859 50 0 GDAAHO O[C@H](COc1ccccc1CNCCN1CCOCC1)C[NH+]1CCCCC1 ZINC000020206303 570248116 /nfs/dbraw/zinc/24/81/16/570248116.db2.gz OJOWZSRCUIWLDN-FQEVSTJZSA-N 1 3 377.529 1.334 50 0 GDAAHO COc1ccc(CNCCNC(C)=O)cc1OC[C@H](O)C[NH+]1CCCCC1 ZINC000011839806 204354998 /nfs/dbraw/zinc/35/49/98/204354998.db2.gz GLINAASDEPVORN-GOSISDBHSA-N 1 3 379.501 1.147 50 0 GDAAHO O=C(c1ccc2c(c1)CN(CCN1CCCCC1)C2=O)N1C[C@@H]2CC[NH2+][C@@H]2C1 ZINC000072419867 205347994 /nfs/dbraw/zinc/34/79/94/205347994.db2.gz CALMEYKNNQVEOI-FXAWDEMLSA-N 1 3 382.508 1.562 50 0 GDAAHO Cc1cccnc1CC[NH2+]Cc1cccc(OC[C@H](O)CN2CCC(O)CC2)c1 ZINC000012308369 204392699 /nfs/dbraw/zinc/39/26/99/204392699.db2.gz UWVHQMMDWFTVHK-OAQYLSRUSA-N 1 3 399.535 1.919 50 0 GDAAHO CN1CCC(N2C(=O)N[C@](Cc3ccc(F)cc3)(C3CC[NH2+]CC3)C2=O)CC1 ZINC000067542009 205248379 /nfs/dbraw/zinc/24/83/79/205248379.db2.gz CIBWJKJYIGHMJT-OAQYLSRUSA-N 1 3 388.487 1.753 50 0 GDAAHO CN1CCC(NC(=O)[C@H]2CCC[N@@H+](C3CCN(Cc4ccncc4)CC3)C2)CC1 ZINC000071762699 205294932 /nfs/dbraw/zinc/29/49/32/205294932.db2.gz HLNMZRFUCHNTFN-FQEVSTJZSA-N 1 3 399.583 1.968 50 0 GDAAHO CN1CCC(NC(=O)[C@H]2CCC[N@H+](C3CCN(Cc4ccncc4)CC3)C2)CC1 ZINC000071762699 205294936 /nfs/dbraw/zinc/29/49/36/205294936.db2.gz HLNMZRFUCHNTFN-FQEVSTJZSA-N 1 3 399.583 1.968 50 0 GDAAHO N[C@@H](CCCC[NH3+])C(=O)N1CCN(c2ccccc2-c2ccccc2)C(=O)C1 ZINC000426504459 534607490 /nfs/dbraw/zinc/60/74/90/534607490.db2.gz HHPGRHYXYPQINQ-IBGZPJMESA-N 1 3 380.492 1.985 50 0 GDAAHO O[C@@H](COc1ccccc1CNCCSc1nc[nH]n1)C[NH+]1CCCCC1 ZINC000039394208 205043028 /nfs/dbraw/zinc/04/30/28/205043028.db2.gz VRIMMRCKTVBKRN-QGZVFWFLSA-N 1 3 391.541 1.912 50 0 GDAAHO NC(=O)C1(N2CCCCC2)CC[NH+](C[C@]2(O)CCCN3CCCC[C@@H]32)CC1 ZINC000063857432 205187401 /nfs/dbraw/zinc/18/74/01/205187401.db2.gz AQIQQJAVCWGTMB-WIYYLYMNSA-N 1 3 378.561 1.172 50 0 GDAAHO O=C([C@H]1CCCN(C2CC[NH+](CCCn3ccnc3)CC2)C1)N1CCOCC1 ZINC000071738633 205288054 /nfs/dbraw/zinc/28/80/54/205288054.db2.gz GPMVGMDTQWVGBK-IBGZPJMESA-N 1 3 389.544 1.308 50 0 GDAAHO NCc1cn(C[C@H]2CCC[N@H+](Cc3cc(=O)n4c5c(cccc35)CCC4)C2)nn1 ZINC000023581254 570365919 /nfs/dbraw/zinc/36/59/19/570365919.db2.gz YKHUXDFNEHPBGV-INIZCTEOSA-N 1 3 392.507 1.910 50 0 GDAAHO NCc1cn(C[C@H]2CCC[N@@H+](Cc3cc(=O)n4c5c(cccc35)CCC4)C2)nn1 ZINC000023581254 570365921 /nfs/dbraw/zinc/36/59/21/570365921.db2.gz YKHUXDFNEHPBGV-INIZCTEOSA-N 1 3 392.507 1.910 50 0 GDAAHO CN1CCCCC[C@@H]1C(=O)N1CCC([NH+]2CCC(C(=O)NC3CC3)CC2)CC1 ZINC000012582740 570684464 /nfs/dbraw/zinc/68/44/64/570684464.db2.gz NRHRTQXQDGYVOV-HXUWFJFHSA-N 1 3 390.572 1.842 50 0 GDAAHO CCN1C(=O)N(CC[NH+](C)C)C(=O)C12CCN(Cc1ccc(OC)cc1)CC2 ZINC000014538098 570848634 /nfs/dbraw/zinc/84/86/34/570848634.db2.gz VKVUTSCVGUAOKE-UHFFFAOYSA-N 1 3 388.512 1.876 50 0 GDAAHO COc1ccc(CN2CCC(C(N)=O)CC2)cc1OC[C@@H](O)C[NH+]1CCCC1 ZINC000095516626 571084279 /nfs/dbraw/zinc/08/42/79/571084279.db2.gz AKTOPHSXLPZGDL-SFHVURJKSA-N 1 3 391.512 1.228 50 0 GDAAHO CCN1CCN(CCCN2CC3(CCN([C@H]4CCC[NH2+]C4)CC3)OC2=O)CC1 ZINC000072426814 205349921 /nfs/dbraw/zinc/34/99/21/205349921.db2.gz ZGSZYCFYWDNSLX-IBGZPJMESA-N 1 3 393.576 1.053 50 0 GDAAHO CCN1CCN(Cc2cc(C)cc(C[N@@H+]3CC[C@](C)(O)[C@@H](O)C3)c2C)CC1 ZINC000096166284 570218264 /nfs/dbraw/zinc/21/82/64/570218264.db2.gz UATTUWUIFHPSEJ-VXKWHMMOSA-N 1 3 375.557 1.759 50 0 GDAAHO CCN1CCN(Cc2cc(C)cc(C[N@H+]3CC[C@](C)(O)[C@@H](O)C3)c2C)CC1 ZINC000096166284 570218270 /nfs/dbraw/zinc/21/82/70/570218270.db2.gz UATTUWUIFHPSEJ-VXKWHMMOSA-N 1 3 375.557 1.759 50 0 GDAAHO O[C@@H](COc1cccc(C[NH+]2CCC3(CCO3)CC2)c1)CN1CCC(O)CC1 ZINC000095528864 571092014 /nfs/dbraw/zinc/09/20/14/571092014.db2.gz ZTLVSHUFDQNQNA-HXUWFJFHSA-N 1 3 390.524 1.638 50 0 GDAAHO CC(C)N1CCN(CCN2CC3(CC[NH+](C[C@@H]4CCOC4)CC3)OC2=O)CC1 ZINC000072422007 205349603 /nfs/dbraw/zinc/34/96/03/205349603.db2.gz DPRJUHKNBCQJKZ-IBGZPJMESA-N 1 3 394.560 1.336 50 0 GDAAHO COc1ccc(C(=O)N2CCC(N3CCSCC3)CC2)cc1OCC[NH3+] ZINC000426548715 533291273 /nfs/dbraw/zinc/29/12/73/533291273.db2.gz BFHXOKYWWWCCOY-UHFFFAOYSA-N 1 3 379.526 1.686 50 0 GDAAHO CS(=O)(=O)c1cnc(N2CCC(N3CCCC3)CC2)nc1[C@@H]1CCC[NH2+]C1 ZINC000072429824 136170101 /nfs/dbraw/zinc/17/01/01/136170101.db2.gz RGLANQOSMFQHTQ-OAHLLOKOSA-N 1 3 393.557 1.412 50 0 GDAAHO CS(=O)(=O)c1cnc(N2CCC(N3CCCC3)CC2)nc1[C@H]1CCC[NH2+]C1 ZINC000072429825 136170054 /nfs/dbraw/zinc/17/00/54/136170054.db2.gz RGLANQOSMFQHTQ-HNNXBMFYSA-N 1 3 393.557 1.412 50 0 GDAAHO CC(C)CCN1C(=O)N(CCN(C)C)C(=O)C12CC[NH+](C1CCOCC1)CC2 ZINC000014754700 570859458 /nfs/dbraw/zinc/85/94/58/570859458.db2.gz QMIDASLTGIFVKE-UHFFFAOYSA-N 1 3 394.560 1.872 50 0 GDAAHO [NH3+]CCSc1nn2c(nc3c(c2=O)CN(CCc2ccccc2)CC3)s1 ZINC000015414176 570893579 /nfs/dbraw/zinc/89/35/79/570893579.db2.gz KAFRBMOQFBEJOQ-UHFFFAOYSA-N 1 3 387.534 1.803 50 0 GDAAHO C[N@H+](CCC(N)=O)Cc1ccccc1OC[C@H](O)CN1CCc2ccccc2C1 ZINC000095531112 571093323 /nfs/dbraw/zinc/09/33/23/571093323.db2.gz ZGYOFQHCZACFMM-OAQYLSRUSA-N 1 3 397.519 1.792 50 0 GDAAHO C[N@@H+](CCC(N)=O)Cc1ccccc1OC[C@H](O)CN1CCc2ccccc2C1 ZINC000095531112 571093326 /nfs/dbraw/zinc/09/33/26/571093326.db2.gz ZGYOFQHCZACFMM-OAQYLSRUSA-N 1 3 397.519 1.792 50 0 GDAAHO NC(=O)CCNC(=O)[C@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000071756929 205293615 /nfs/dbraw/zinc/29/36/15/205293615.db2.gz PATMMYLUHJHWSP-IBGZPJMESA-N 1 3 398.551 1.322 50 0 GDAAHO CC(C)(N)C(=O)N1CCC([N@@H+]2CCC[C@H](C(=O)NCc3cccnc3)C2)CC1 ZINC000071767862 205295206 /nfs/dbraw/zinc/29/52/06/205295206.db2.gz RFJPXNCRIVHCCX-KRWDZBQOSA-N 1 3 387.528 1.138 50 0 GDAAHO CC(C)(N)C(=O)N1CCC([N@H+]2CCC[C@H](C(=O)NCc3cccnc3)C2)CC1 ZINC000071767862 205295210 /nfs/dbraw/zinc/29/52/10/205295210.db2.gz RFJPXNCRIVHCCX-KRWDZBQOSA-N 1 3 387.528 1.138 50 0 GDAAHO CCN1CCN(C[C@@H](O)COc2cccc(C[NH+]3CCC(F)CC3)c2)CC1 ZINC000095522417 571088170 /nfs/dbraw/zinc/08/81/70/571088170.db2.gz DZANOCVLAGCARU-HXUWFJFHSA-N 1 3 379.520 1.998 50 0 GDAAHO CCN1CCN(CCN2CC3(CC[NH+]([C@H]4CCSC4)CC3)OC2=O)CC1 ZINC000072432729 205350736 /nfs/dbraw/zinc/35/07/36/205350736.db2.gz RXYAAELYHTYMQD-KRWDZBQOSA-N 1 3 382.574 1.416 50 0 GDAAHO CCN1CCN(Cc2ccc(OC)c(OC[C@@H](O)C[N@H+](C)C(C)C)c2)CC1 ZINC000095506164 571078985 /nfs/dbraw/zinc/07/89/85/571078985.db2.gz GCIAOFIAOPSEJD-IBGZPJMESA-N 1 3 379.545 1.913 50 0 GDAAHO CCN1CCN(Cc2ccc(OC)c(OC[C@@H](O)C[N@@H+](C)C(C)C)c2)CC1 ZINC000095506164 571078987 /nfs/dbraw/zinc/07/89/87/571078987.db2.gz GCIAOFIAOPSEJD-IBGZPJMESA-N 1 3 379.545 1.913 50 0 GDAAHO CCc1cc(N2CCC([NH2+]CC3CC(F)CN3)CC2)nc(N2CCCC2)n1 ZINC000095529910 136182005 /nfs/dbraw/zinc/18/20/05/136182005.db2.gz YNFPCSRUHUQWSZ-YJBOKZPZSA-N 1 3 376.524 1.898 50 0 GDAAHO CN1CCC(N2C(=O)N[C@@](Cc3ccc(F)cc3)(C3CC[NH2+]CC3)C2=O)CC1 ZINC000067542010 570781567 /nfs/dbraw/zinc/78/15/67/570781567.db2.gz CIBWJKJYIGHMJT-NRFANRHFSA-N 1 3 388.487 1.753 50 0 GDAAHO CN(CCO)C(=O)[C@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000071552265 570840291 /nfs/dbraw/zinc/84/02/91/570840291.db2.gz KUSLWECFDCDGTC-FQEVSTJZSA-N 1 3 385.552 1.781 50 0 GDAAHO CN1CCC(NC(=O)[C@@H]2CCC[N@@H+](C3CCN(Cc4ccncc4)CC3)C2)CC1 ZINC000071762698 570850217 /nfs/dbraw/zinc/85/02/17/570850217.db2.gz HLNMZRFUCHNTFN-HXUWFJFHSA-N 1 3 399.583 1.968 50 0 GDAAHO CN1CCC(NC(=O)[C@@H]2CCC[N@H+](C3CCN(Cc4ccncc4)CC3)C2)CC1 ZINC000071762698 570850221 /nfs/dbraw/zinc/85/02/21/570850221.db2.gz HLNMZRFUCHNTFN-HXUWFJFHSA-N 1 3 399.583 1.968 50 0 GDAAHO O=C([C@H]1C[NH+]2CCC1CC2)N1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1 ZINC000084610246 571026890 /nfs/dbraw/zinc/02/68/90/571026890.db2.gz KJHKPPIMRRBXGB-FPOVZHCZSA-N 1 3 397.567 1.784 50 0 GDAAHO CC[N@H+](Cc1ccc(OC[C@@H](O)CN2CCC(O)CC2)c(OC)c1)C1CC1 ZINC000095523384 571088775 /nfs/dbraw/zinc/08/87/75/571088775.db2.gz RUCOPOVWGCGLSR-IBGZPJMESA-N 1 3 378.513 1.876 50 0 GDAAHO CC[N@@H+](Cc1ccc(OC[C@@H](O)CN2CCC(O)CC2)c(OC)c1)C1CC1 ZINC000095523384 571088778 /nfs/dbraw/zinc/08/87/78/571088778.db2.gz RUCOPOVWGCGLSR-IBGZPJMESA-N 1 3 378.513 1.876 50 0 GDAAHO COCCN1CCC[C@H](CNC(=O)N2CCN(c3cc[nH+]cc3C)CC2)C1 ZINC000426500046 231230524 /nfs/dbraw/zinc/23/05/24/231230524.db2.gz DUOZVGAEBUIBIS-GOSISDBHSA-N 1 3 375.517 1.580 50 0 GDAAHO CCN(Cc1cc(OC)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1)C1CC1 ZINC000095508153 208211698 /nfs/dbraw/zinc/21/16/98/208211698.db2.gz JQKPCRBZEOCMOU-IBGZPJMESA-N 1 3 378.513 1.876 50 0 GDAAHO CCN1CCN(C[C@H](O)COc2cccc(C[NH+]3CCC(F)CC3)c2)CC1 ZINC000095522416 208219050 /nfs/dbraw/zinc/21/90/50/208219050.db2.gz DZANOCVLAGCARU-FQEVSTJZSA-N 1 3 379.520 1.998 50 0 GDAAHO CCn1c(CN2CCN(C3Cc4ccccc4C3)CC2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000244873542 209024203 /nfs/dbraw/zinc/02/42/03/209024203.db2.gz WRXJBJZCPVQQNE-WGSAOQKQSA-N 1 3 380.540 1.788 50 0 GDAAHO [NH3+]CCO[C@H]1C[C@@H](O)C12CCN(Cc1cccc(N3CCOCC3)c1)CC2 ZINC000091952229 136177447 /nfs/dbraw/zinc/17/74/47/136177447.db2.gz UGGJGXPFAUCTEP-UXHICEINSA-N 1 3 375.513 1.214 50 0 GDAAHO CN(CCc1ccccc1)C1(C(=O)N2CCO[C@@H](C[NH3+])C2)Cc2ccccc2C1 ZINC000072146224 570871571 /nfs/dbraw/zinc/87/15/71/570871571.db2.gz WAPMMXPFUWYKFT-QFIPXVFZSA-N 1 3 393.531 1.885 50 0 GDAAHO Cc1nn(C(C)C)c(C)c1CN1C[C@H](CO)[C@H](C[N@@H+]2CCCN(C)CC2)C1 ZINC000091643579 208130217 /nfs/dbraw/zinc/13/02/17/208130217.db2.gz DISKYTNBYLNPEL-WOJBJXKFSA-N 1 3 377.577 1.759 50 0 GDAAHO Cc1nn(C(C)C)c(C)c1CN1C[C@H](CO)[C@H](C[N@H+]2CCCN(C)CC2)C1 ZINC000091643579 208130220 /nfs/dbraw/zinc/13/02/20/208130220.db2.gz DISKYTNBYLNPEL-WOJBJXKFSA-N 1 3 377.577 1.759 50 0 GDAAHO CN(CC1CC[NH+](CCc2cccc(F)c2)CC1)C(=O)[C@@H](N)Cc1c[nH]cn1 ZINC000095499025 208198526 /nfs/dbraw/zinc/19/85/26/208198526.db2.gz MWEYEDJSAOMHFW-FQEVSTJZSA-N 1 3 387.503 1.832 50 0 GDAAHO O[C@@H](COc1cccc(C[NH2+]CCCn2cccn2)c1)CN1CCC(O)CC1 ZINC000011999845 570597799 /nfs/dbraw/zinc/59/77/99/570597799.db2.gz ICFLEZZIPCTMNC-HXUWFJFHSA-N 1 3 388.512 1.259 50 0 GDAAHO CNC(=O)CNC(=O)[C@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000071405706 570832777 /nfs/dbraw/zinc/83/27/77/570832777.db2.gz VXXRPNQHWVYFNI-IBGZPJMESA-N 1 3 398.551 1.192 50 0 GDAAHO CN(CCc1ccccc1)C1(C(=O)N2CCO[C@H](C[NH3+])C2)Cc2ccccc2C1 ZINC000072146223 570871630 /nfs/dbraw/zinc/87/16/30/570871630.db2.gz WAPMMXPFUWYKFT-JOCHJYFZSA-N 1 3 393.531 1.885 50 0 GDAAHO COc1ccccc1CNC(=O)[C@H](C)N(C)CCN(C)C1CC[NH+](C)CC1 ZINC000095409008 208179360 /nfs/dbraw/zinc/17/93/60/208179360.db2.gz RMRAUQWLEZKESW-KRWDZBQOSA-N 1 3 376.545 1.658 50 0 GDAAHO Cn1c(Cn2ccnc2)nnc1[C@H]1CCCN(Cc2ccc(CC[NH3+])cc2)C1 ZINC000095522004 208219847 /nfs/dbraw/zinc/21/98/47/208219847.db2.gz QIHJUAIATSDMEV-IBGZPJMESA-N 1 3 379.512 1.941 50 0 GDAAHO COc1ccc(C[NH2+]CCc2cnn(C)c2)cc1OC[C@@H](O)CN1CCCC1 ZINC000015070526 207044863 /nfs/dbraw/zinc/04/48/63/207044863.db2.gz IAMOWELTDAUFBH-IBGZPJMESA-N 1 3 388.512 1.597 50 0 GDAAHO COc1ccc(C[NH2+]CCc2cnn(C)c2)cc1OC[C@H](O)CN1CCCC1 ZINC000015070529 207045403 /nfs/dbraw/zinc/04/54/03/207045403.db2.gz IAMOWELTDAUFBH-LJQANCHMSA-N 1 3 388.512 1.597 50 0 GDAAHO CC(C)N1CCN(CCN2CC3(CC[NH+]([C@@H]4CCCOC4)CC3)OC2=O)CC1 ZINC000072407312 208016608 /nfs/dbraw/zinc/01/66/08/208016608.db2.gz SIZYTKDMYZANQJ-LJQANCHMSA-N 1 3 394.560 1.478 50 0 GDAAHO COc1cc2c(cc1CNC(=O)[C@H]1CC3(CN1C)CC[NH2+]CC3)OCCO2 ZINC000072422834 208021829 /nfs/dbraw/zinc/02/18/29/208021829.db2.gz RYMCFKYRPZDKGG-OAHLLOKOSA-N 1 3 375.469 1.157 50 0 GDAAHO O=C([C@H]1CCC[N@@H+](C2CCN(Cc3cccnc3)CC2)C1)N1CCCNCC1 ZINC000071767858 570852024 /nfs/dbraw/zinc/85/20/24/570852024.db2.gz DFCZKTWSACGNEX-FQEVSTJZSA-N 1 3 385.556 1.580 50 0 GDAAHO O=C([C@H]1CCC[N@H+](C2CCN(Cc3cccnc3)CC2)C1)N1CCCNCC1 ZINC000071767858 570852025 /nfs/dbraw/zinc/85/20/25/570852025.db2.gz DFCZKTWSACGNEX-FQEVSTJZSA-N 1 3 385.556 1.580 50 0 GDAAHO O=C([C@@H]1CCC[N@@H+](C2CCN(Cc3cccnc3)CC2)C1)N1CCCNCC1 ZINC000071767859 570852051 /nfs/dbraw/zinc/85/20/51/570852051.db2.gz DFCZKTWSACGNEX-HXUWFJFHSA-N 1 3 385.556 1.580 50 0 GDAAHO O=C([C@@H]1CCC[N@H+](C2CCN(Cc3cccnc3)CC2)C1)N1CCCNCC1 ZINC000071767859 570852053 /nfs/dbraw/zinc/85/20/53/570852053.db2.gz DFCZKTWSACGNEX-HXUWFJFHSA-N 1 3 385.556 1.580 50 0 GDAAHO O=C(Cn1nccc1[C@H]1CCC[NH2+]C1)N1CCC(N2CCSCC2)CC1 ZINC000426388403 231212479 /nfs/dbraw/zinc/21/24/79/231212479.db2.gz LUONYILOBYSZTC-INIZCTEOSA-N 1 3 377.558 1.390 50 0 GDAAHO CCN1CCN(CCCN2CC3(CC[NH+]([C@H]4CCSC4)CC3)OC2=O)CC1 ZINC000072436534 208023807 /nfs/dbraw/zinc/02/38/07/208023807.db2.gz ZEWQNBNNTQXZDA-SFHVURJKSA-N 1 3 396.601 1.806 50 0 GDAAHO CN1CC2(C[C@H]1C(=O)NCCNC(=O)c1ccccc1Cl)CC[NH2+]CC2 ZINC000072462623 208026623 /nfs/dbraw/zinc/02/66/23/208026623.db2.gz LWYMPDQBBLHXOR-INIZCTEOSA-N 1 3 378.904 1.260 50 0 GDAAHO CC(C)OCCC[NH2+]Cc1cccc(OC[C@@H](O)CN2CCC(O)CC2)c1 ZINC000012301524 570636679 /nfs/dbraw/zinc/63/66/79/570636679.db2.gz ZURCDZNFBAJTMT-FQEVSTJZSA-N 1 3 380.529 1.788 50 0 GDAAHO CN(C)CCN(C)C(=O)[C@H]1CCC[N@@H+](C2CCN(Cc3ccncc3)CC2)C1 ZINC000071763241 570850452 /nfs/dbraw/zinc/85/04/52/570850452.db2.gz SKAGYQCWLTZDMN-FQEVSTJZSA-N 1 3 387.572 1.778 50 0 GDAAHO CN(C)CCN(C)C(=O)[C@H]1CCC[N@H+](C2CCN(Cc3ccncc3)CC2)C1 ZINC000071763241 570850453 /nfs/dbraw/zinc/85/04/53/570850453.db2.gz SKAGYQCWLTZDMN-FQEVSTJZSA-N 1 3 387.572 1.778 50 0 GDAAHO CN1CCC(O)(C[NH2+]C[C@@]2(O)CCCN(CCCc3ccccc3)C2=O)CC1 ZINC000067489642 570780334 /nfs/dbraw/zinc/78/03/34/570780334.db2.gz IZCREEYUTYABJC-QFIPXVFZSA-N 1 3 389.540 1.019 50 0 GDAAHO CN(CCO)C(=O)[C@@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000071552263 570840215 /nfs/dbraw/zinc/84/02/15/570840215.db2.gz KUSLWECFDCDGTC-HXUWFJFHSA-N 1 3 385.552 1.781 50 0 GDAAHO Cn1nc(C(=O)NCCN2CCCCC2)c2c1CC[C@@H]([NH2+]Cc1ccco1)C2 ZINC000019143582 207103730 /nfs/dbraw/zinc/10/37/30/207103730.db2.gz MSPNZYKILWMDKK-MRXNPFEDSA-N 1 3 385.512 1.876 50 0 GDAAHO CN1CC2(C[C@H]1C(=O)NCc1ccc(C(=O)N3CCCC3)cc1)CC[NH2+]CC2 ZINC000072425146 208022264 /nfs/dbraw/zinc/02/22/64/208022264.db2.gz QSEOYUOADNKBPT-IBGZPJMESA-N 1 3 384.524 1.613 50 0 GDAAHO CCOc1cc(CN2CC[C@@]3(O)CC[NH2+]C[C@H]3C2)ccc1OCCN(C)C ZINC000092046447 208146123 /nfs/dbraw/zinc/14/61/23/208146123.db2.gz ZLIMKWIPXSESFX-RXVVDRJESA-N 1 3 377.529 1.572 50 0 GDAAHO COc1ccc(OC[C@H](O)CN2CCC(O)CC2)c(C[N@H+](C)CC2CC2)c1 ZINC000095498126 208199229 /nfs/dbraw/zinc/19/92/29/208199229.db2.gz OSSXXONODXSKPJ-LJQANCHMSA-N 1 3 378.513 1.733 50 0 GDAAHO COc1ccc(OC[C@H](O)CN2CCC(O)CC2)c(C[N@@H+](C)CC2CC2)c1 ZINC000095498126 208199236 /nfs/dbraw/zinc/19/92/36/208199236.db2.gz OSSXXONODXSKPJ-LJQANCHMSA-N 1 3 378.513 1.733 50 0 GDAAHO C[NH2+]CC(=O)N1CCC(CCC(=O)N[C@H]2CCN(Cc3ccccc3)C2)CC1 ZINC000095513358 208215265 /nfs/dbraw/zinc/21/52/65/208215265.db2.gz ZDTKFQVLKXDOAY-FQEVSTJZSA-N 1 3 386.540 1.615 50 0 GDAAHO COc1ccc(OC[C@@H](O)CN2CCC(O)CC2)c(C[N@H+](C)CC(C)C)c1 ZINC000095518507 208217163 /nfs/dbraw/zinc/21/71/63/208217163.db2.gz UVQIUFMTSKWVDT-IBGZPJMESA-N 1 3 380.529 1.979 50 0 GDAAHO COc1ccc(OC[C@@H](O)CN2CCC(O)CC2)c(C[N@@H+](C)CC(C)C)c1 ZINC000095518507 208217168 /nfs/dbraw/zinc/21/71/68/208217168.db2.gz UVQIUFMTSKWVDT-IBGZPJMESA-N 1 3 380.529 1.979 50 0 GDAAHO CCN(CC)C[C@H](O)Cn1c2ccccc2n(C[C@@H](O)C[NH+](CC)CC)c1=O ZINC000019899236 570232657 /nfs/dbraw/zinc/23/26/57/570232657.db2.gz WVAUVRHVHSODTC-ROUUACIJSA-N 1 3 392.544 1.208 50 0 GDAAHO Cc1cccc(CNCCNC(=O)C(=O)NCC[NH2+]Cc2cccc(C)c2)c1 ZINC000221642009 570397756 /nfs/dbraw/zinc/39/77/56/570397756.db2.gz YWIGSCZPWXUSMP-UHFFFAOYSA-N 1 3 382.508 1.415 50 0 GDAAHO CC(C)(N)C(=O)N1CCC([N@@H+]2CCC[C@@H](C(=O)NCc3ccccn3)C2)CC1 ZINC000071745557 570845021 /nfs/dbraw/zinc/84/50/21/570845021.db2.gz ZOSIXEOVPBUOPO-MRXNPFEDSA-N 1 3 387.528 1.138 50 0 GDAAHO CC(C)(N)C(=O)N1CCC([N@H+]2CCC[C@@H](C(=O)NCc3ccccn3)C2)CC1 ZINC000071745557 570845025 /nfs/dbraw/zinc/84/50/25/570845025.db2.gz ZOSIXEOVPBUOPO-MRXNPFEDSA-N 1 3 387.528 1.138 50 0 GDAAHO O[C@@H](COc1ccccc1CNCCN1CCOCC1)C[NH+]1CCCCC1 ZINC000020206299 207181963 /nfs/dbraw/zinc/18/19/63/207181963.db2.gz OJOWZSRCUIWLDN-HXUWFJFHSA-N 1 3 377.529 1.334 50 0 GDAAHO COCC[N@H+](C)C[C@@H]1CN(c2cc(C)nc3cc4c(cc32)OCO4)C[C@@H]1CO ZINC000091350565 208117792 /nfs/dbraw/zinc/11/77/92/208117792.db2.gz OLENMDQOJGDGHE-HZPDHXFCSA-N 1 3 387.480 1.895 50 0 GDAAHO COCC[N@@H+](C)C[C@@H]1CN(c2cc(C)nc3cc4c(cc32)OCO4)C[C@@H]1CO ZINC000091350565 208117798 /nfs/dbraw/zinc/11/77/98/208117798.db2.gz OLENMDQOJGDGHE-HZPDHXFCSA-N 1 3 387.480 1.895 50 0 GDAAHO C[N@H+](CCC(N)=O)Cc1ccccc1OC[C@@H](O)CN1CCc2ccccc2C1 ZINC000095531113 208231311 /nfs/dbraw/zinc/23/13/11/208231311.db2.gz ZGYOFQHCZACFMM-NRFANRHFSA-N 1 3 397.519 1.792 50 0 GDAAHO C[N@@H+](CCC(N)=O)Cc1ccccc1OC[C@@H](O)CN1CCc2ccccc2C1 ZINC000095531113 208231314 /nfs/dbraw/zinc/23/13/14/208231314.db2.gz ZGYOFQHCZACFMM-NRFANRHFSA-N 1 3 397.519 1.792 50 0 GDAAHO CC(=O)NCC[NH2+]Cc1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1 ZINC000012453885 570668682 /nfs/dbraw/zinc/66/86/82/570668682.db2.gz VMNDUGDKANMFMX-QFIPXVFZSA-N 1 3 397.519 1.710 50 0 GDAAHO CN(C)CCN(C)C(=O)[C@@H]1CCC[N@@H+](C2CCN(Cc3ccncc3)CC2)C1 ZINC000071763240 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ZINC000426513579 534638053 /nfs/dbraw/zinc/63/80/53/534638053.db2.gz GJIIDAHDOOYTPR-HXUWFJFHSA-N 1 3 375.513 1.670 50 0 GDAAHO CN(C)C(=O)[C@H]1CCCN1Cc1ccc(C[N@@H+]2CCC[C@@H]2C(=O)N(C)C)cc1 ZINC000023053384 207269077 /nfs/dbraw/zinc/26/90/77/207269077.db2.gz WRBCWBGTXBBKCX-WOJBJXKFSA-N 1 3 386.540 1.792 50 0 GDAAHO CN(C)C(=O)[C@H]1CCCN1Cc1ccc(C[N@H+]2CCC[C@@H]2C(=O)N(C)C)cc1 ZINC000023053384 207269079 /nfs/dbraw/zinc/26/90/79/207269079.db2.gz WRBCWBGTXBBKCX-WOJBJXKFSA-N 1 3 386.540 1.792 50 0 GDAAHO COc1cccc(CN2C[C@@H]3C[C@@H](O)[C@@H](O)C[C@@H]3C2)c1OCCC[NH+](C)C ZINC000216529432 570302921 /nfs/dbraw/zinc/30/29/21/570302921.db2.gz NEUWGQQNHRMYMB-SEXKYXSUSA-N 1 3 378.513 1.589 50 0 GDAAHO O=C([C@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1)N1CC(O)C1 ZINC000071440447 570835428 /nfs/dbraw/zinc/83/54/28/570835428.db2.gz FLRAKJVESPQQPE-IBGZPJMESA-N 1 3 383.536 1.533 50 0 GDAAHO COC[C@H](C)[NH+]1CCC2(CC1)C(=O)N(CCN(C)C)C(=O)N2CCC(C)C ZINC000020602123 207205797 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C[N@@H+](CCCN1CC2(CCN(CCC(N)=O)CC2)OC1=O)C1CCCCC1 ZINC000077437664 208043405 /nfs/dbraw/zinc/04/34/05/208043405.db2.gz QYGNAVNXYCJZHX-UHFFFAOYSA-N 1 3 380.533 1.803 50 0 GDAAHO CC[N@@H+]1CCC[C@H](CN2CCC3(CC2)c2nc[nH]c2CCN3C(=O)COC)C1 ZINC000095512092 208215096 /nfs/dbraw/zinc/21/50/96/208215096.db2.gz MMSSEUILCONQPO-KRWDZBQOSA-N 1 3 389.544 1.464 50 0 GDAAHO CC[N@H+]1CCC[C@H](CN2CCC3(CC2)c2nc[nH]c2CCN3C(=O)COC)C1 ZINC000095512092 208215100 /nfs/dbraw/zinc/21/51/00/208215100.db2.gz MMSSEUILCONQPO-KRWDZBQOSA-N 1 3 389.544 1.464 50 0 GDAAHO CC[N@@H+]1CCC[C@H](CN2CCC3(CC2)c2[nH]cnc2CCN3C(=O)COC)C1 ZINC000095512092 208215105 /nfs/dbraw/zinc/21/51/05/208215105.db2.gz MMSSEUILCONQPO-KRWDZBQOSA-N 1 3 389.544 1.464 50 0 GDAAHO CC[N@H+]1CCC[C@H](CN2CCC3(CC2)c2[nH]cnc2CCN3C(=O)COC)C1 ZINC000095512092 208215109 /nfs/dbraw/zinc/21/51/09/208215109.db2.gz MMSSEUILCONQPO-KRWDZBQOSA-N 1 3 389.544 1.464 50 0 GDAAHO CCN1CCC[C@H](C[NH+]2CCC3(CC2)c2nc[nH]c2CCN3C(=O)COC)C1 ZINC000095512092 208215111 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CC(C)C[N@@H+](C)CCCN1CC2(CCN(C(=O)[C@@H](N)C3CC3)CC2)OC1=O ZINC000077379325 208040723 /nfs/dbraw/zinc/04/07/23/208040723.db2.gz LPQPWQYKBNMDQD-KRWDZBQOSA-N 1 3 380.533 1.515 50 0 GDAAHO O=C(NCCN1CCCC1)[C@@H]1CCC[N@@H+](C2CCN(Cc3cccnc3)CC2)C1 ZINC000082156677 208081695 /nfs/dbraw/zinc/08/16/95/208081695.db2.gz QUGRCJWDSLCCAQ-OAQYLSRUSA-N 1 3 399.583 1.970 50 0 GDAAHO O=C(NCCN1CCCC1)[C@@H]1CCC[N@H+](C2CCN(Cc3cccnc3)CC2)C1 ZINC000082156677 208081702 /nfs/dbraw/zinc/08/17/02/208081702.db2.gz QUGRCJWDSLCCAQ-OAQYLSRUSA-N 1 3 399.583 1.970 50 0 GDAAHO C[NH+](C)C[C@H](O)COc1ccc(CN2CCC(N3CCOC3=O)CC2)cc1 ZINC000095528710 208225463 /nfs/dbraw/zinc/22/54/63/208225463.db2.gz UVYDWNRWFLVZLQ-SFHVURJKSA-N 1 3 377.485 1.405 50 0 GDAAHO CC(=O)NCC[NH2+]Cc1cccc(OC[C@H](O)CN2CCc3ccccc3C2)c1 ZINC000012453888 570668636 /nfs/dbraw/zinc/66/86/36/570668636.db2.gz VMNDUGDKANMFMX-JOCHJYFZSA-N 1 3 397.519 1.710 50 0 GDAAHO CN1CCC(O)(C[NH2+]C[C@]2(O)CCCN(CCCc3ccccc3)C2=O)CC1 ZINC000067489640 570780635 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211185161 /nfs/dbraw/zinc/18/51/61/211185161.db2.gz UTCJPKBEZMAVRT-CYBMUJFWSA-N 1 3 396.919 1.818 50 0 GDAAHO CCN1CCC([NH+]2CCC3(CN(CCN(C)CCOC)C(=O)O3)CC2)CC1 ZINC000072448043 211120270 /nfs/dbraw/zinc/12/02/70/211120270.db2.gz YHBLWLBWNFCJRV-UHFFFAOYSA-N 1 3 382.549 1.336 50 0 GDAAHO CCN1CCN(CCN2CC3(CC[NH+](C4CCOCC4)CC3)OC2=O)CC1 ZINC000072406772 211114582 /nfs/dbraw/zinc/11/45/82/211114582.db2.gz ALMFXMLUOSPQKB-UHFFFAOYSA-N 1 3 380.533 1.090 50 0 GDAAHO [NH3+]CCOc1cccc(CC(=O)N2CCCO[C@@H](CN3CCCCC3)C2)c1 ZINC000426513577 534637709 /nfs/dbraw/zinc/63/77/09/534637709.db2.gz GJIIDAHDOOYTPR-FQEVSTJZSA-N 1 3 375.513 1.670 50 0 GDAAHO Cc1nncn1CC[N@H+]1CCC[C@H](CCC(=O)N(C)C2CCN(C)CC2)C1 ZINC000095509477 211259984 /nfs/dbraw/zinc/25/99/84/211259984.db2.gz WRKYTTLJWHKTNK-GOSISDBHSA-N 1 3 376.549 1.631 50 0 GDAAHO Cc1nncn1CC[N@@H+]1CCC[C@H](CCC(=O)N(C)C2CCN(C)CC2)C1 ZINC000095509477 211259988 /nfs/dbraw/zinc/25/99/88/211259988.db2.gz WRKYTTLJWHKTNK-GOSISDBHSA-N 1 3 376.549 1.631 50 0 GDAAHO Cc1cc(N2CCN(C(=O)[C@@H]3CCC[N@H+](Cc4ccco4)C3)CC2)nc(N)n1 ZINC000095528461 136181732 /nfs/dbraw/zinc/18/17/32/136181732.db2.gz ZDHVBNUWGQJRGL-MRXNPFEDSA-N 1 3 384.484 1.521 50 0 GDAAHO Cc1cc(N2CCN(C(=O)[C@@H]3CCC[N@@H+](Cc4ccco4)C3)CC2)nc(N)n1 ZINC000095528461 136181733 /nfs/dbraw/zinc/18/17/33/136181733.db2.gz ZDHVBNUWGQJRGL-MRXNPFEDSA-N 1 3 384.484 1.521 50 0 GDAAHO CCN(CC)C[C@@H](O)Cn1c2ccccc2n(C[C@H](O)C[NH+](CC)CC)c1=O ZINC000019899238 570232663 /nfs/dbraw/zinc/23/26/63/570232663.db2.gz WVAUVRHVHSODTC-QZTJIDSGSA-N 1 3 392.544 1.208 50 0 GDAAHO CN(C)C(=O)[C@H]1CCCN1Cc1ccc(C[N@@H+]2CCC[C@H]2C(=O)N(C)C)cc1 ZINC000023053383 570341650 /nfs/dbraw/zinc/34/16/50/570341650.db2.gz WRBCWBGTXBBKCX-BGYRXZFFSA-N 1 3 386.540 1.792 50 0 GDAAHO CN(C)C(=O)[C@H]1CCCN1Cc1ccc(C[N@H+]2CCC[C@H]2C(=O)N(C)C)cc1 ZINC000023053383 570341652 /nfs/dbraw/zinc/34/16/52/570341652.db2.gz WRBCWBGTXBBKCX-BGYRXZFFSA-N 1 3 386.540 1.792 50 0 GDAAHO CN(C)C(=O)[C@H]1CCC[N@H+]1Cc1ccc(CN2CCC[C@H]2C(=O)N(C)C)cc1 ZINC000023053383 570341654 /nfs/dbraw/zinc/34/16/54/570341654.db2.gz WRBCWBGTXBBKCX-BGYRXZFFSA-N 1 3 386.540 1.792 50 0 GDAAHO CN(C)C(=O)[C@H]1CCC[N@@H+]1Cc1ccc(CN2CCC[C@H]2C(=O)N(C)C)cc1 ZINC000023053383 570341656 /nfs/dbraw/zinc/34/16/56/570341656.db2.gz WRBCWBGTXBBKCX-BGYRXZFFSA-N 1 3 386.540 1.792 50 0 GDAAHO CC(=O)NCC(=O)N(CC[NH+](C)C)C[C@@H]1CCCN(Cc2ccccc2F)C1 ZINC000012091614 570607755 /nfs/dbraw/zinc/60/77/55/570607755.db2.gz IWPLDTNKYLKQEB-GOSISDBHSA-N 1 3 392.519 1.564 50 0 GDAAHO CCn1c(CN2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000252551802 570730158 /nfs/dbraw/zinc/73/01/58/570730158.db2.gz UHHCJMCPGRKUPQ-WNKDZCFJSA-N 1 3 376.549 1.576 50 0 GDAAHO CCN1CCN(Cc2ccc(OC)c(OC[C@H](O)C[N@H+](C)C(C)C)c2)CC1 ZINC000095506163 211257680 /nfs/dbraw/zinc/25/76/80/211257680.db2.gz GCIAOFIAOPSEJD-LJQANCHMSA-N 1 3 379.545 1.913 50 0 GDAAHO CCN1CCN(Cc2ccc(OC)c(OC[C@H](O)C[N@@H+](C)C(C)C)c2)CC1 ZINC000095506163 211257685 /nfs/dbraw/zinc/25/76/85/211257685.db2.gz GCIAOFIAOPSEJD-LJQANCHMSA-N 1 3 379.545 1.913 50 0 GDAAHO COc1ccccc1CNC(=O)[C@@H](C)N(C)CCN(C)C1CC[NH+](C)CC1 ZINC000095409009 211238342 /nfs/dbraw/zinc/23/83/42/211238342.db2.gz RMRAUQWLEZKESW-QGZVFWFLSA-N 1 3 376.545 1.658 50 0 GDAAHO COc1cc(C)c(CN2C[C@H](CO)[C@H](C[N@@H+]3CCCN(C)CC3)C2)cc1C ZINC000091306052 211190092 /nfs/dbraw/zinc/19/00/92/211190092.db2.gz HTLLMSHRXMUBMP-NHCUHLMSSA-N 1 3 375.557 1.990 50 0 GDAAHO COc1cc(C)c(CN2C[C@H](CO)[C@H](C[N@H+]3CCCN(C)CC3)C2)cc1C ZINC000091306052 211190097 /nfs/dbraw/zinc/19/00/97/211190097.db2.gz HTLLMSHRXMUBMP-NHCUHLMSSA-N 1 3 375.557 1.990 50 0 GDAAHO CCN1CCN(CCCN2CC3(CCN([C@@H]4CCC[NH2+]C4)CC3)OC2=O)CC1 ZINC000072426813 211117164 /nfs/dbraw/zinc/11/71/64/211117164.db2.gz ZGSZYCFYWDNSLX-LJQANCHMSA-N 1 3 393.576 1.053 50 0 GDAAHO CN1CCC([N@@H+]2CCC[C@@H](NC(=O)c3ccc(N4CCN(C)CC4)cc3)C2)CC1 ZINC000011938312 570595072 /nfs/dbraw/zinc/59/50/72/570595072.db2.gz SNKNEMHRHCAIQX-HXUWFJFHSA-N 1 3 399.583 1.727 50 0 GDAAHO CN1CCC([N@H+]2CCC[C@@H](NC(=O)c3ccc(N4CCN(C)CC4)cc3)C2)CC1 ZINC000011938312 570595079 /nfs/dbraw/zinc/59/50/79/570595079.db2.gz SNKNEMHRHCAIQX-HXUWFJFHSA-N 1 3 399.583 1.727 50 0 GDAAHO CN1CCN(c2ccc(C(=O)N[C@@H]3CCCN(C4CC[NH+](C)CC4)C3)cc2)CC1 ZINC000011938312 570595081 /nfs/dbraw/zinc/59/50/81/570595081.db2.gz SNKNEMHRHCAIQX-HXUWFJFHSA-N 1 3 399.583 1.727 50 0 GDAAHO O[C@H](COc1cccc(C[NH2+]CCCn2cccn2)c1)CN1CCC(O)CC1 ZINC000011999848 570597916 /nfs/dbraw/zinc/59/79/16/570597916.db2.gz ICFLEZZIPCTMNC-FQEVSTJZSA-N 1 3 388.512 1.259 50 0 GDAAHO COc1cc(CNCCn2cccn2)ccc1OC[C@H](O)C[N@H+](C)C(C)C ZINC000012049974 570600930 /nfs/dbraw/zinc/60/09/30/570600930.db2.gz IXHJOKXVOWUYOK-GOSISDBHSA-N 1 3 376.501 1.761 50 0 GDAAHO COc1cc(CNCCn2cccn2)ccc1OC[C@H](O)C[N@@H+](C)C(C)C ZINC000012049974 570600934 /nfs/dbraw/zinc/60/09/34/570600934.db2.gz IXHJOKXVOWUYOK-GOSISDBHSA-N 1 3 376.501 1.761 50 0 GDAAHO Cc1nc(CN2C[C@@H](CO)C[C@H](C[N@H+]3CCCN(C)CC3)C2)c2ccccn12 ZINC000091439970 211191782 /nfs/dbraw/zinc/19/17/82/211191782.db2.gz ZULWZMUCXZHHTA-UXHICEINSA-N 1 3 385.556 1.711 50 0 GDAAHO Cc1nc(CN2C[C@@H](CO)C[C@H](C[N@@H+]3CCCN(C)CC3)C2)c2ccccn12 ZINC000091439970 211191788 /nfs/dbraw/zinc/19/17/88/211191788.db2.gz ZULWZMUCXZHHTA-UXHICEINSA-N 1 3 385.556 1.711 50 0 GDAAHO C[C@@H](N)C(=O)N1CCC2(CN(CCC[N@H+](C)C3CCCCC3)C(=O)O2)CC1 ZINC000077519000 211135893 /nfs/dbraw/zinc/13/58/93/211135893.db2.gz PRLJDEDWMWJLRY-MRXNPFEDSA-N 1 3 380.533 1.802 50 0 GDAAHO C[C@@H](N)C(=O)N1CCC2(CN(CCC[N@@H+](C)C3CCCCC3)C(=O)O2)CC1 ZINC000077519000 211135897 /nfs/dbraw/zinc/13/58/97/211135897.db2.gz PRLJDEDWMWJLRY-MRXNPFEDSA-N 1 3 380.533 1.802 50 0 GDAAHO CC(C)[C@@H]1CN(C(=O)CN2CC[NH2+]CC2)CCCN1Cc1ccc(F)cc1 ZINC000071776394 211063281 /nfs/dbraw/zinc/06/32/81/211063281.db2.gz YMPMAWMIBCAKHZ-FQEVSTJZSA-N 1 3 376.520 1.790 50 0 GDAAHO O=C([C@@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1)N1CC(O)C1 ZINC000071440448 211049880 /nfs/dbraw/zinc/04/98/80/211049880.db2.gz FLRAKJVESPQQPE-LJQANCHMSA-N 1 3 383.536 1.533 50 0 GDAAHO CN1CCN(C[C@@H](O)COc2ccc(CN3CC[N@H+](C)C(C)(C)C3)cc2)CC1 ZINC000095496902 211250554 /nfs/dbraw/zinc/25/05/54/211250554.db2.gz DGUFSLOMAOCRJV-HXUWFJFHSA-N 1 3 390.572 1.200 50 0 GDAAHO CN1CCN(C[C@@H](O)COc2ccc(CN3CC[N@@H+](C)C(C)(C)C3)cc2)CC1 ZINC000095496902 211250562 /nfs/dbraw/zinc/25/05/62/211250562.db2.gz DGUFSLOMAOCRJV-HXUWFJFHSA-N 1 3 390.572 1.200 50 0 GDAAHO CCN1CCN(CCCN2CC3(CCN(CC(C)(C)[NH3+])CC3)OC2=O)CC1 ZINC000072407107 211114135 /nfs/dbraw/zinc/11/41/35/211114135.db2.gz NNXUJDNRMYUIBW-UHFFFAOYSA-N 1 3 381.565 1.038 50 0 GDAAHO O=C1N[C@](Cc2ccc(F)cc2)(C2CC[NH2+]CC2)C(=O)N1CCN1CCCC1 ZINC000067434434 211009921 /nfs/dbraw/zinc/00/99/21/211009921.db2.gz UOUNDOMRZWLVJL-OAQYLSRUSA-N 1 3 388.487 1.754 50 0 GDAAHO COc1cc(C[NH2+]CCOC(C)C)ccc1OC[C@H](O)CN1CCC(O)CC1 ZINC000015062830 210146014 /nfs/dbraw/zinc/14/60/14/210146014.db2.gz UQKSLEWYZMAEAR-LJQANCHMSA-N 1 3 396.528 1.406 50 0 GDAAHO COc1ccc(CN2CCC(C(N)=O)CC2)cc1OC[C@H](O)C[NH+]1CCCC1 ZINC000095516625 211265124 /nfs/dbraw/zinc/26/51/24/211265124.db2.gz AKTOPHSXLPZGDL-GOSISDBHSA-N 1 3 391.512 1.228 50 0 GDAAHO Cc1ccc([C@@H]2CN(C(=O)c3cn(CCC[NH3+])nn3)[C@H]3[C@@H]2N2CCC3CC2)cc1 ZINC000072424871 211115734 /nfs/dbraw/zinc/11/57/34/211115734.db2.gz BLYNKSRJBZPPDV-CEWLAPEOSA-N 1 3 394.523 1.638 50 0 GDAAHO CC[NH+]1CCC(N[C@@H]2CC[C@@H]2NC(=O)CCc2c(C)nc(=O)[nH]c2C)CC1 ZINC000072421754 211116733 /nfs/dbraw/zinc/11/67/33/211116733.db2.gz NNRHNBOWTFMISJ-MSOLQXFVSA-N 1 3 375.517 1.040 50 0 GDAAHO NC1(C(=O)N[C@@H]2c3ccccc3C3(CC[NH2+]CC3)[C@H]2OCc2cccnc2)CC1 ZINC000072142019 211074030 /nfs/dbraw/zinc/07/40/30/211074030.db2.gz FRYGMIVKZVOCNV-UXHICEINSA-N 1 3 392.503 1.950 50 0 GDAAHO CCC[NH+]1CCC(N2C[C@H](NCc3cccc(F)c3)C[C@H]2C(=O)NC)CC1 ZINC000023361954 570322120 /nfs/dbraw/zinc/32/21/20/570322120.db2.gz OSXHEEQMKZAZHU-QUCCMNQESA-N 1 3 376.520 1.979 50 0 GDAAHO CN(C)C[C@@H](O)c1cc2n(n1)CCCN(C(=O)C[NH+]1CCCCCCC1)C2 ZINC000221190248 570391988 /nfs/dbraw/zinc/39/19/88/570391988.db2.gz GOBNFWIMDWQFPH-LJQANCHMSA-N 1 3 377.533 1.477 50 0 GDAAHO COc1ccc(CNCCc2cnccn2)cc1OC[C@@H](O)C[N@@H+](C)C(C)C ZINC000014976028 210139604 /nfs/dbraw/zinc/13/96/04/210139604.db2.gz KBSVRAOHJLNRGO-IBGZPJMESA-N 1 3 388.512 1.897 50 0 GDAAHO COc1ccc(CNCCc2cnccn2)cc1OC[C@@H](O)C[N@H+](C)C(C)C ZINC000014976028 210139600 /nfs/dbraw/zinc/13/96/00/210139600.db2.gz KBSVRAOHJLNRGO-IBGZPJMESA-N 1 3 388.512 1.897 50 0 GDAAHO COc1cc(CNC(=O)[C@@H]2CC3(CN2C)CC[NH2+]CC3)cc(OC)c1OC ZINC000072469921 211122188 /nfs/dbraw/zinc/12/21/88/211122188.db2.gz YNPFILIHMFAAIS-HNNXBMFYSA-N 1 3 377.485 1.403 50 0 GDAAHO O=C1CCCN1CCNCc1ccccc1OC[C@@H](O)C[NH+]1CCCCC1 ZINC000011710279 570580637 /nfs/dbraw/zinc/58/06/37/570580637.db2.gz HUJNGRNJZFKJQH-IBGZPJMESA-N 1 3 375.513 1.624 50 0 GDAAHO Cn1c(Cn2ccnc2)nnc1[C@@H]1CCCN(Cc2ccc(CC[NH3+])cc2)C1 ZINC000095522003 211267012 /nfs/dbraw/zinc/26/70/12/211267012.db2.gz QIHJUAIATSDMEV-LJQANCHMSA-N 1 3 379.512 1.941 50 0 GDAAHO COc1ccc2cc(CN3CCC4(CC3)[C@H](O)C[C@@H]4OCC[NH3+])c(=O)[nH]c2c1 ZINC000091304198 211189867 /nfs/dbraw/zinc/18/98/67/211189867.db2.gz KJXCKVHRECWYCO-MOPGFXCFSA-N 1 3 387.480 1.227 50 0 GDAAHO CN1CCN(C[C@H](O)COc2ccc(CN3CCN(C)C(C)(C)C3)cc2)CC1 ZINC000108254689 570312362 /nfs/dbraw/zinc/31/23/62/570312362.db2.gz DGUFSLOMAOCRJV-FQEVSTJZSA-N 1 3 390.572 1.200 50 0 GDAAHO CN1CCN(C[C@H](O)COc2ccc(CN3CC[N@H+](C)C(C)(C)C3)cc2)CC1 ZINC000108254689 570312364 /nfs/dbraw/zinc/31/23/64/570312364.db2.gz DGUFSLOMAOCRJV-FQEVSTJZSA-N 1 3 390.572 1.200 50 0 GDAAHO CN1CCN(C[C@H](O)COc2ccc(CN3CC[N@@H+](C)C(C)(C)C3)cc2)CC1 ZINC000108254689 570312368 /nfs/dbraw/zinc/31/23/68/570312368.db2.gz DGUFSLOMAOCRJV-FQEVSTJZSA-N 1 3 390.572 1.200 50 0 GDAAHO CC[N@@H+]1CCC[C@H]1CN(CCN(C)C)C(=O)Nc1ccc(C(N)=O)c(C)c1 ZINC000077203767 211129067 /nfs/dbraw/zinc/12/90/67/211129067.db2.gz DFFHSZADUPRZFQ-KRWDZBQOSA-N 1 3 375.517 1.974 50 0 GDAAHO CC[N@H+]1CCC[C@H]1CN(CCN(C)C)C(=O)Nc1ccc(C(N)=O)c(C)c1 ZINC000077203767 211129071 /nfs/dbraw/zinc/12/90/71/211129071.db2.gz DFFHSZADUPRZFQ-KRWDZBQOSA-N 1 3 375.517 1.974 50 0 GDAAHO CCN1CCN(CCN2CC3(CC[NH+]([C@@H]4CCSC4)CC3)OC2=O)CC1 ZINC000072432727 211118765 /nfs/dbraw/zinc/11/87/65/211118765.db2.gz RXYAAELYHTYMQD-QGZVFWFLSA-N 1 3 382.574 1.416 50 0 GDAAHO CC[NH+](CC)CCNCc1ccccc1OC[C@@H](O)CN1CCSCC1 ZINC000020540711 210345461 /nfs/dbraw/zinc/34/54/61/210345461.db2.gz BCCFHRRNGQELDK-IBGZPJMESA-N 1 3 381.586 1.907 50 0 GDAAHO COc1cc(C[NH2+]C2CCCC2)ccc1OC[C@@H](O)CN1CCC(O)CC1 ZINC000012595710 570689337 /nfs/dbraw/zinc/68/93/37/570689337.db2.gz NSIKINZLRARXFT-IBGZPJMESA-N 1 3 378.513 1.924 50 0 GDAAHO COCc1nc([C@H]2C[C@@H]([NH3+])C2)cc(N2CCC(N3CCSCC3)CC2)n1 ZINC000252553248 570730082 /nfs/dbraw/zinc/73/00/82/570730082.db2.gz VIPPEOQLFDUIBJ-GASCZTMLSA-N 1 3 377.558 1.845 50 0 GDAAHO COc1ccc(OC[C@@H](O)C[NH+]2CCC(O)CC2)c(CNCCOC(C)C)c1 ZINC000015074899 210151427 /nfs/dbraw/zinc/15/14/27/210151427.db2.gz MMHZRTHNSRJSQT-IBGZPJMESA-N 1 3 396.528 1.406 50 0 GDAAHO COc1ccc(CNCCc2cnccn2)cc1OC[C@H](O)C[N@H+](C)C(C)C ZINC000014976031 210139366 /nfs/dbraw/zinc/13/93/66/210139366.db2.gz KBSVRAOHJLNRGO-LJQANCHMSA-N 1 3 388.512 1.897 50 0 GDAAHO COc1ccc(CNCCc2cnccn2)cc1OC[C@H](O)C[N@@H+](C)C(C)C ZINC000014976031 210139372 /nfs/dbraw/zinc/13/93/72/210139372.db2.gz KBSVRAOHJLNRGO-LJQANCHMSA-N 1 3 388.512 1.897 50 0 GDAAHO CN1CCOC[C@@H](CNC(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)C1 ZINC000096130972 211304046 /nfs/dbraw/zinc/30/40/46/211304046.db2.gz WBYUEZDECVHNHP-INIZCTEOSA-N 1 3 376.501 1.859 50 0 GDAAHO Cc1cc(C)c(C[N@@H+]2C[C@H](CO)[C@H](CN(C)C)C2)cc1CN1CCN(C)CC1 ZINC000091677417 211203886 /nfs/dbraw/zinc/20/38/86/211203886.db2.gz GSABZTMGBVTOIP-DHIUTWEWSA-N 1 3 388.600 1.653 50 0 GDAAHO Cc1cc(C)c(C[N@H+]2C[C@H](CO)[C@H](CN(C)C)C2)cc1CN1CCN(C)CC1 ZINC000091677417 211203892 /nfs/dbraw/zinc/20/38/92/211203892.db2.gz GSABZTMGBVTOIP-DHIUTWEWSA-N 1 3 388.600 1.653 50 0 GDAAHO Cc1cc(C)c(CN2CCN(C)CC2)cc1CN1C[C@H](CO)[C@H](C[NH+](C)C)C1 ZINC000091677417 211203894 /nfs/dbraw/zinc/20/38/94/211203894.db2.gz GSABZTMGBVTOIP-DHIUTWEWSA-N 1 3 388.600 1.653 50 0 GDAAHO CC[N@@H+]1CCC[C@H]1CNc1nc(-c2ccc(C(N)=O)cc2)nc2c1CCNC2 ZINC000071751884 211056505 /nfs/dbraw/zinc/05/65/05/211056505.db2.gz YWYJZYAWSYWHNV-INIZCTEOSA-N 1 3 380.496 1.784 50 0 GDAAHO CC[N@H+]1CCC[C@H]1CNc1nc(-c2ccc(C(N)=O)cc2)nc2c1CCNC2 ZINC000071751884 211056508 /nfs/dbraw/zinc/05/65/08/211056508.db2.gz YWYJZYAWSYWHNV-INIZCTEOSA-N 1 3 380.496 1.784 50 0 GDAAHO CN(C)C(=O)[C@@H]1CCCN1Cc1ccc(C[N@@H+]2CCC[C@H]2C(=O)N(C)C)cc1 ZINC000248047264 570436125 /nfs/dbraw/zinc/43/61/25/570436125.db2.gz WRBCWBGTXBBKCX-PMACEKPBSA-N 1 3 386.540 1.792 50 0 GDAAHO CN(C)C(=O)[C@@H]1CCCN1Cc1ccc(C[N@H+]2CCC[C@H]2C(=O)N(C)C)cc1 ZINC000248047264 570436128 /nfs/dbraw/zinc/43/61/28/570436128.db2.gz WRBCWBGTXBBKCX-PMACEKPBSA-N 1 3 386.540 1.792 50 0 GDAAHO CC(=O)NCCNCc1ccccc1OC[C@H](O)C[N@@H+](C)C1CCCCC1 ZINC000014972798 210136053 /nfs/dbraw/zinc/13/60/53/210136053.db2.gz GPFUSHMFCXWTOK-HXUWFJFHSA-N 1 3 377.529 1.917 50 0 GDAAHO CC(=O)NCCNCc1ccccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000014972798 210136055 /nfs/dbraw/zinc/13/60/55/210136055.db2.gz GPFUSHMFCXWTOK-HXUWFJFHSA-N 1 3 377.529 1.917 50 0 GDAAHO CCN1C(=O)N(CC[NH+](C)C)C(=O)C12CCN(Cc1cccc(OC)c1)CC2 ZINC000014745753 210128058 /nfs/dbraw/zinc/12/80/58/210128058.db2.gz MPZOAPOZUWQDMH-UHFFFAOYSA-N 1 3 388.512 1.876 50 0 GDAAHO CC(C)[C@H]1CN(C(=O)CN2CC[NH2+]CC2)CCCN1Cc1ccc(F)cc1 ZINC000071776395 211063072 /nfs/dbraw/zinc/06/30/72/211063072.db2.gz YMPMAWMIBCAKHZ-HXUWFJFHSA-N 1 3 376.520 1.790 50 0 GDAAHO CC(C)(N)C(=O)N1CCC([N@@H+]2CCC[C@H](C(=O)NCc3ccccn3)C2)CC1 ZINC000071745556 211053081 /nfs/dbraw/zinc/05/30/81/211053081.db2.gz ZOSIXEOVPBUOPO-INIZCTEOSA-N 1 3 387.528 1.138 50 0 GDAAHO CC(C)(N)C(=O)N1CCC([N@H+]2CCC[C@H](C(=O)NCc3ccccn3)C2)CC1 ZINC000071745556 211053083 /nfs/dbraw/zinc/05/30/83/211053083.db2.gz ZOSIXEOVPBUOPO-INIZCTEOSA-N 1 3 387.528 1.138 50 0 GDAAHO NC(=O)C1(N2CCCCC2)CCN(c2nc(CC[NH3+])nc3ccccc32)CC1 ZINC000065489048 136164035 /nfs/dbraw/zinc/16/40/35/136164035.db2.gz QFDBYJWNKFNYLA-UHFFFAOYSA-N 1 3 382.512 1.441 50 0 GDAAHO CCCN1CCN(c2ncnc3sc(C(=O)NCC[NH+](C)C)c(C)c32)CC1 ZINC000033048383 570699567 /nfs/dbraw/zinc/69/95/67/570699567.db2.gz PLIDKOHGCZJDSS-UHFFFAOYSA-N 1 3 390.557 1.823 50 0 GDAAHO C[NH+](C)C[C@@H](O)COc1ccc(CN2CCC(N3CCOC3=O)CC2)cc1 ZINC000095528711 211274592 /nfs/dbraw/zinc/27/45/92/211274592.db2.gz UVYDWNRWFLVZLQ-GOSISDBHSA-N 1 3 377.485 1.405 50 0 GDAAHO COc1cc(CNC(=O)[C@H]2CC3(CN2C)CC[NH2+]CC3)cc(OC)c1OC ZINC000072469919 211123067 /nfs/dbraw/zinc/12/30/67/211123067.db2.gz YNPFILIHMFAAIS-OAHLLOKOSA-N 1 3 377.485 1.403 50 0 GDAAHO O=C([C@@H]1CCCN(C2CC[NH+](CCCn3ccnc3)CC2)C1)N1CCOCC1 ZINC000071738634 211054257 /nfs/dbraw/zinc/05/42/57/211054257.db2.gz GPMVGMDTQWVGBK-LJQANCHMSA-N 1 3 389.544 1.308 50 0 GDAAHO CN(C)CCN(C)C(=O)[C@H]1CCC[N@@H+](C2CCN(Cc3cccnc3)CC2)C1 ZINC000071750565 211055826 /nfs/dbraw/zinc/05/58/26/211055826.db2.gz PLAKTPFCKGKUEF-FQEVSTJZSA-N 1 3 387.572 1.778 50 0 GDAAHO CN(C)CCN(C)C(=O)[C@H]1CCC[N@H+](C2CCN(Cc3cccnc3)CC2)C1 ZINC000071750565 211055830 /nfs/dbraw/zinc/05/58/30/211055830.db2.gz PLAKTPFCKGKUEF-FQEVSTJZSA-N 1 3 387.572 1.778 50 0 GDAAHO CN1CCC(N2CCN(C(=O)c3cc(F)ccc3OCCC[NH3+])CC2)CC1 ZINC000299783128 212036618 /nfs/dbraw/zinc/03/66/18/212036618.db2.gz UDTPGGSBZRZYLE-UHFFFAOYSA-N 1 3 378.492 1.405 50 0 GDAAHO O=C(N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)C12CNCC1C[NH2+]C2 ZINC000096136284 211306107 /nfs/dbraw/zinc/30/61/07/211306107.db2.gz BGYWPPKOFPJRBB-UHFFFAOYSA-N 1 3 383.323 1.447 50 0 GDAAHO CCN1CCC[C@@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)CCNC(C)=O ZINC000011709800 221123275 /nfs/dbraw/zinc/12/32/75/221123275.db2.gz NXESSXPCIBUFKJ-HXUWFJFHSA-N 1 3 396.576 1.184 50 0 GDAAHO COc1cc(C[NH2+]CCCSC)ccc1OC[C@H](O)CN1CCC(O)CC1 ZINC000012583853 221209722 /nfs/dbraw/zinc/20/97/22/221209722.db2.gz JNABFPZZICVLLQ-GOSISDBHSA-N 1 3 398.569 1.734 50 0 GDAAHO CCN1CCN(CCCN2CC3(CC[NH+]([C@@H]4CCSC4)CC3)OC2=O)CC1 ZINC000072436531 222261034 /nfs/dbraw/zinc/26/10/34/222261034.db2.gz ZEWQNBNNTQXZDA-GOSISDBHSA-N 1 3 396.601 1.806 50 0 GDAAHO COc1ccc(OC[C@H](O)CN2CCC(O)CC2)c(C[N@H+](C)CC(C)C)c1 ZINC000095518506 222343993 /nfs/dbraw/zinc/34/39/93/222343993.db2.gz UVQIUFMTSKWVDT-LJQANCHMSA-N 1 3 380.529 1.979 50 0 GDAAHO COc1ccc(OC[C@H](O)CN2CCC(O)CC2)c(C[N@@H+](C)CC(C)C)c1 ZINC000095518506 222343995 /nfs/dbraw/zinc/34/39/95/222343995.db2.gz UVQIUFMTSKWVDT-LJQANCHMSA-N 1 3 380.529 1.979 50 0 GDAAHO NC(=O)C1CCN(Cc2cccc(OC[C@H](O)C[NH+]3CCCCCC3)c2)CC1 ZINC000095518581 222344353 /nfs/dbraw/zinc/34/43/53/222344353.db2.gz RUIJNYCNTGJWQT-HXUWFJFHSA-N 1 3 389.540 2.000 50 0 GDAAHO CNC(=O)CN1CCC(CCC(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)CC1 ZINC000095503390 222335642 /nfs/dbraw/zinc/33/56/42/222335642.db2.gz BYYLMKQFFSDPRU-FQEVSTJZSA-N 1 3 386.540 1.615 50 0 GDAAHO CNC(=O)CN1CCC(CCC(=O)N[C@H]2CC[N@@H+](Cc3ccccc3)C2)CC1 ZINC000095503390 222335646 /nfs/dbraw/zinc/33/56/46/222335646.db2.gz BYYLMKQFFSDPRU-FQEVSTJZSA-N 1 3 386.540 1.615 50 0 GDAAHO C[NH2+]CC(=O)N1CCC(CCC(=O)N[C@@H]2CCN(Cc3ccccc3)C2)CC1 ZINC000095513357 222342393 /nfs/dbraw/zinc/34/23/93/222342393.db2.gz ZDTKFQVLKXDOAY-HXUWFJFHSA-N 1 3 386.540 1.615 50 0 GDAAHO O=C(NCCN1CCCC1)[C@H]1CCC[N@@H+](C2CCN(Cc3cccnc3)CC2)C1 ZINC000082156674 222311298 /nfs/dbraw/zinc/31/12/98/222311298.db2.gz QUGRCJWDSLCCAQ-NRFANRHFSA-N 1 3 399.583 1.970 50 0 GDAAHO O=C(NCCN1CCCC1)[C@H]1CCC[N@H+](C2CCN(Cc3cccnc3)CC2)C1 ZINC000082156674 222311303 /nfs/dbraw/zinc/31/13/03/222311303.db2.gz QUGRCJWDSLCCAQ-NRFANRHFSA-N 1 3 399.583 1.970 50 0 GDAAHO O[C@H](COc1cccc(C[NH+]2CCC3(CCO3)CC2)c1)CN1CCC(O)CC1 ZINC000095528865 222352375 /nfs/dbraw/zinc/35/23/75/222352375.db2.gz ZTLVSHUFDQNQNA-FQEVSTJZSA-N 1 3 390.524 1.638 50 0 GDAAHO CCN1CCC[C@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)Cn1cccn1 ZINC000012030485 221143727 /nfs/dbraw/zinc/14/37/27/221143727.db2.gz CAOUOTKSFUNTGE-FQEVSTJZSA-N 1 3 391.560 1.554 50 0 GDAAHO CN(C)CCN(C)C(=O)[C@@H]1CCC[N@@H+](C2CCN(Cc3cccnc3)CC2)C1 ZINC000071750564 222189452 /nfs/dbraw/zinc/18/94/52/222189452.db2.gz PLAKTPFCKGKUEF-HXUWFJFHSA-N 1 3 387.572 1.778 50 0 GDAAHO CN(C)CCN(C)C(=O)[C@@H]1CCC[N@H+](C2CCN(Cc3cccnc3)CC2)C1 ZINC000071750564 222189456 /nfs/dbraw/zinc/18/94/56/222189456.db2.gz PLAKTPFCKGKUEF-HXUWFJFHSA-N 1 3 387.572 1.778 50 0 GDAAHO COCCn1c(CN2CCN(CC3CCCC3)CC2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000252572177 570730248 /nfs/dbraw/zinc/73/02/48/570730248.db2.gz YWUMHZKMXDYMQH-IYARVYRRSA-N 1 3 376.549 1.437 50 0 GDAAHO C[N@H+](Cc1ccccc1)C1CCN(C(=O)NCCN2CCC[C@@H](CO)C2)CC1 ZINC000426477138 529998597 /nfs/dbraw/zinc/99/85/97/529998597.db2.gz ALRMOTYALVXULW-HXUWFJFHSA-N 1 3 388.556 1.997 50 0 GDAAHO C[N@@H+](Cc1ccccc1)C1CCN(C(=O)NCCN2CCC[C@@H](CO)C2)CC1 ZINC000426477138 529998598 /nfs/dbraw/zinc/99/85/98/529998598.db2.gz ALRMOTYALVXULW-HXUWFJFHSA-N 1 3 388.556 1.997 50 0 GDAAHO CN1CCC([N@@H+]2CCC[C@H](NC(=O)c3ccc(N4CCN(C)CC4)cc3)C2)CC1 ZINC000011938313 221139438 /nfs/dbraw/zinc/13/94/38/221139438.db2.gz SNKNEMHRHCAIQX-FQEVSTJZSA-N 1 3 399.583 1.727 50 0 GDAAHO CN1CCC([N@H+]2CCC[C@H](NC(=O)c3ccc(N4CCN(C)CC4)cc3)C2)CC1 ZINC000011938313 221139441 /nfs/dbraw/zinc/13/94/41/221139441.db2.gz SNKNEMHRHCAIQX-FQEVSTJZSA-N 1 3 399.583 1.727 50 0 GDAAHO CN1CCN(c2ccc(C(=O)N[C@H]3CCCN(C4CC[NH+](C)CC4)C3)cc2)CC1 ZINC000011938313 221139443 /nfs/dbraw/zinc/13/94/43/221139443.db2.gz SNKNEMHRHCAIQX-FQEVSTJZSA-N 1 3 399.583 1.727 50 0 GDAAHO C[N@H+](CCC(N)=O)Cc1cccc(OC[C@H](O)CN2CCc3ccccc3C2)c1 ZINC000095516550 222344601 /nfs/dbraw/zinc/34/46/01/222344601.db2.gz VKWZDPDBLISQCR-OAQYLSRUSA-N 1 3 397.519 1.792 50 0 GDAAHO C[N@@H+](CCC(N)=O)Cc1cccc(OC[C@H](O)CN2CCc3ccccc3C2)c1 ZINC000095516550 222344602 /nfs/dbraw/zinc/34/46/02/222344602.db2.gz VKWZDPDBLISQCR-OAQYLSRUSA-N 1 3 397.519 1.792 50 0 GDAAHO C[N@H+](CCC(N)=O)Cc1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1 ZINC000095516551 222344677 /nfs/dbraw/zinc/34/46/77/222344677.db2.gz VKWZDPDBLISQCR-NRFANRHFSA-N 1 3 397.519 1.792 50 0 GDAAHO C[N@@H+](CCC(N)=O)Cc1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1 ZINC000095516551 222344679 /nfs/dbraw/zinc/34/46/79/222344679.db2.gz VKWZDPDBLISQCR-NRFANRHFSA-N 1 3 397.519 1.792 50 0 GDAAHO O=C([C@@H]1C[NH+]2CCC1CC2)N1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1 ZINC000084610242 571026977 /nfs/dbraw/zinc/02/69/77/571026977.db2.gz KJHKPPIMRRBXGB-PZJWPPBQSA-N 1 3 397.567 1.784 50 0 GDAAHO CC(C)(C)c1ccc(CN[C@H]2C[C@H]3C(=O)N[C@@H](CCCC[NH3+])C(=O)N3C2)cc1 ZINC000014542158 221312132 /nfs/dbraw/zinc/31/21/32/221312132.db2.gz GVQJQZIGUKIESB-FHWLQOOXSA-N 1 3 386.540 1.671 50 0 GDAAHO COC(=O)c1ccc(CN2CC[N@@H+](C3CCN(C)CC3)[C@@H](CCO)C2)cc1 ZINC000096865430 570232717 /nfs/dbraw/zinc/23/27/17/570232717.db2.gz VPPROKLVPGAREZ-FQEVSTJZSA-N 1 3 375.513 1.436 50 0 GDAAHO COC(=O)c1ccc(CN2CC[N@H+](C3CCN(C)CC3)[C@@H](CCO)C2)cc1 ZINC000096865430 570232718 /nfs/dbraw/zinc/23/27/18/570232718.db2.gz VPPROKLVPGAREZ-FQEVSTJZSA-N 1 3 375.513 1.436 50 0 GDAAHO COc1ccc(-n2cccn2)c(CN2CC[C@@H]([NH+]3CCN(C)CC3)[C@H](O)C2)c1 ZINC000022852412 570331677 /nfs/dbraw/zinc/33/16/77/570331677.db2.gz DDIDXOKZSUMZHG-NHCUHLMSSA-N 1 3 385.512 1.064 50 0 GDAAHO COc1ccc(-n2cccn2)c(C[N@@H+]2CC[C@@H](N3CCN(C)CC3)[C@H](O)C2)c1 ZINC000022852412 570331681 /nfs/dbraw/zinc/33/16/81/570331681.db2.gz DDIDXOKZSUMZHG-NHCUHLMSSA-N 1 3 385.512 1.064 50 0 GDAAHO COc1ccc(-n2cccn2)c(C[N@H+]2CC[C@@H](N3CCN(C)CC3)[C@H](O)C2)c1 ZINC000022852412 570331684 /nfs/dbraw/zinc/33/16/84/570331684.db2.gz DDIDXOKZSUMZHG-NHCUHLMSSA-N 1 3 385.512 1.064 50 0 GDAAHO NC1(C(=O)N2CCC([N@@H+]3CCC[C@H](C(=O)NCc4ccccn4)C3)CC2)CCC1 ZINC000071751901 222192777 /nfs/dbraw/zinc/19/27/77/222192777.db2.gz WWVSYKZKXKGCOJ-KRWDZBQOSA-N 1 3 399.539 1.282 50 0 GDAAHO NC1(C(=O)N2CCC([N@H+]3CCC[C@H](C(=O)NCc4ccccn4)C3)CC2)CCC1 ZINC000071751901 222192782 /nfs/dbraw/zinc/19/27/82/222192782.db2.gz WWVSYKZKXKGCOJ-KRWDZBQOSA-N 1 3 399.539 1.282 50 0 GDAAHO CN1CC2(C[C@@H]1C(=O)NCCNC(=O)c1ccccc1Cl)CC[NH2+]CC2 ZINC000072462622 222263861 /nfs/dbraw/zinc/26/38/61/222263861.db2.gz LWYMPDQBBLHXOR-MRXNPFEDSA-N 1 3 378.904 1.260 50 0 GDAAHO COc1cc(C[NH2+]CCCSC)ccc1OC[C@@H](O)CN1CCC(O)CC1 ZINC000012583842 221209973 /nfs/dbraw/zinc/20/99/73/221209973.db2.gz JNABFPZZICVLLQ-SFHVURJKSA-N 1 3 398.569 1.734 50 0 GDAAHO NC1(C(=O)N2CCC([N@@H+]3CCC[C@H](C(=O)NCCc4ccccc4)C3)CC2)CC1 ZINC000071439521 222186240 /nfs/dbraw/zinc/18/62/40/222186240.db2.gz GGNKRMRJJXKTFF-IBGZPJMESA-N 1 3 398.551 1.540 50 0 GDAAHO NC1(C(=O)N2CCC([N@H+]3CCC[C@H](C(=O)NCCc4ccccc4)C3)CC2)CC1 ZINC000071439521 222186242 /nfs/dbraw/zinc/18/62/42/222186242.db2.gz GGNKRMRJJXKTFF-IBGZPJMESA-N 1 3 398.551 1.540 50 0 GDAAHO O=C([C@@H]1CCC[N@@H+](C2CCN(Cc3ccncc3)CC2)C1)N1CCCNCC1 ZINC000071707872 222187276 /nfs/dbraw/zinc/18/72/76/222187276.db2.gz JVSGMXRMWGINDR-HXUWFJFHSA-N 1 3 385.556 1.580 50 0 GDAAHO O=C([C@@H]1CCC[N@H+](C2CCN(Cc3ccncc3)CC2)C1)N1CCCNCC1 ZINC000071707872 222187281 /nfs/dbraw/zinc/18/72/81/222187281.db2.gz JVSGMXRMWGINDR-HXUWFJFHSA-N 1 3 385.556 1.580 50 0 GDAAHO CCc1nc(C)c([C@H]2C[N@H+](C)C[C@@H]2C(=O)NCc2c(C)ncc3c2CCNC3)[nH]1 ZINC000072128810 222209175 /nfs/dbraw/zinc/20/91/75/222209175.db2.gz XLMVYGZBKFZFRT-OALUTQOASA-N 1 3 396.539 1.591 50 0 GDAAHO CCc1nc(C)c([C@H]2C[N@@H+](C)C[C@@H]2C(=O)NCc2c(C)ncc3c2CCNC3)[nH]1 ZINC000072128810 222209180 /nfs/dbraw/zinc/20/91/80/222209180.db2.gz XLMVYGZBKFZFRT-OALUTQOASA-N 1 3 396.539 1.591 50 0 GDAAHO COC(=O)CNC(=O)[C@@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000020203376 570247340 /nfs/dbraw/zinc/24/73/40/570247340.db2.gz KQGSPFPGHNRPSI-LJQANCHMSA-N 1 3 399.535 1.619 50 0 GDAAHO O=C([C@H]1C[NH+]2CCC1CC2)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1 ZINC000084610248 571027112 /nfs/dbraw/zinc/02/71/12/571027112.db2.gz KJHKPPIMRRBXGB-CTNGQTDRSA-N 1 3 397.567 1.784 50 0 GDAAHO CN(C)c1nc(C2CC([NH3+])C2)cc(N2CCN(C3CCSCC3)CC2)n1 ZINC000223225045 136205696 /nfs/dbraw/zinc/20/56/96/136205696.db2.gz OVVTUCMUUWVMAW-UHFFFAOYSA-N 1 3 376.574 1.765 50 0 GDAAHO CNCC(=O)N1CCC([N@@H+]2CCC[C@H](C(=O)NCCc3ccccc3)C2)CC1 ZINC000071755232 222192249 /nfs/dbraw/zinc/19/22/49/222192249.db2.gz WRQIEGMCUYPMEY-IBGZPJMESA-N 1 3 386.540 1.268 50 0 GDAAHO CNCC(=O)N1CCC([N@H+]2CCC[C@H](C(=O)NCCc3ccccc3)C2)CC1 ZINC000071755232 222192252 /nfs/dbraw/zinc/19/22/52/222192252.db2.gz WRQIEGMCUYPMEY-IBGZPJMESA-N 1 3 386.540 1.268 50 0 GDAAHO O=C(NCCN1CCCC1)[C@H]1CCC[N@@H+](C2CCN(Cc3ccncc3)CC2)C1 ZINC000071775821 222197595 /nfs/dbraw/zinc/19/75/95/222197595.db2.gz RATDREQBQAAOLM-NRFANRHFSA-N 1 3 399.583 1.970 50 0 GDAAHO O=C(NCCN1CCCC1)[C@H]1CCC[N@H+](C2CCN(Cc3ccncc3)CC2)C1 ZINC000071775821 222197599 /nfs/dbraw/zinc/19/75/99/222197599.db2.gz RATDREQBQAAOLM-NRFANRHFSA-N 1 3 399.583 1.970 50 0 GDAAHO COC[C@@H](C)[NH+]1CCC2(CC1)C(=O)N(CCN(C)C)C(=O)N2CCC(C)C ZINC000020602122 570270267 /nfs/dbraw/zinc/27/02/67/570270267.db2.gz DYBWVYPWHIRIEB-QGZVFWFLSA-N 1 3 382.549 1.728 50 0 GDAAHO CC[NH+](CC)C[C@@H](O)COc1ccc(CNCCc2cnccn2)cc1OC ZINC000014956854 221320054 /nfs/dbraw/zinc/32/00/54/221320054.db2.gz JCXOTPUHYVBXAR-LJQANCHMSA-N 1 3 388.512 1.899 50 0 GDAAHO CN1CC2(C[C@@H]1C(=O)N1CCN(c3ncccc3Cl)CC1)CC[NH2+]CC2 ZINC000072428306 136170082 /nfs/dbraw/zinc/17/00/82/136170082.db2.gz ONERTXFGUZOECI-MRXNPFEDSA-N 1 3 377.920 1.458 50 0 GDAAHO CCN1CCN(CCN2CC3(CC[NH+]([C@H]4CCCOC4)CC3)OC2=O)CC1 ZINC000072424111 222259862 /nfs/dbraw/zinc/25/98/62/222259862.db2.gz KZGYQACMMLYSEA-SFHVURJKSA-N 1 3 380.533 1.090 50 0 GDAAHO CNC(=O)CN1CCC(CCC(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)CC1 ZINC000095503389 222335295 /nfs/dbraw/zinc/33/52/95/222335295.db2.gz BYYLMKQFFSDPRU-HXUWFJFHSA-N 1 3 386.540 1.615 50 0 GDAAHO CNC(=O)CN1CCC(CCC(=O)N[C@@H]2CC[N@@H+](Cc3ccccc3)C2)CC1 ZINC000095503389 222335300 /nfs/dbraw/zinc/33/53/00/222335300.db2.gz BYYLMKQFFSDPRU-HXUWFJFHSA-N 1 3 386.540 1.615 50 0 GDAAHO COCC(=O)N1CCc2[nH]cnc2C12CCN(Cc1cccc(CC[NH3+])c1)CC2 ZINC000095527648 222350356 /nfs/dbraw/zinc/35/03/56/222350356.db2.gz FITARNAVWLGTKM-UHFFFAOYSA-N 1 3 397.523 1.433 50 0 GDAAHO COc1ccc(CCN2C(=O)N(CCN(C)C)C(=O)C23CC[NH+](C)CC3)cc1 ZINC000014749831 221315990 /nfs/dbraw/zinc/31/59/90/221315990.db2.gz RNKOSYGEWAIEDJ-UHFFFAOYSA-N 1 3 388.512 1.528 50 0 GDAAHO CNC(=O)CNC(=O)[C@@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000071405705 222184263 /nfs/dbraw/zinc/18/42/63/222184263.db2.gz VXXRPNQHWVYFNI-LJQANCHMSA-N 1 3 398.551 1.192 50 0 GDAAHO CC(C)N1CCN(CCN2CC3(CC[NH+](C[C@H]4CCOC4)CC3)OC2=O)CC1 ZINC000072422008 222257111 /nfs/dbraw/zinc/25/71/11/222257111.db2.gz DPRJUHKNBCQJKZ-LJQANCHMSA-N 1 3 394.560 1.336 50 0 GDAAHO CNC(=O)CCN(C)Cc1cccc(OC[C@@H](O)C[NH+]2CCCCCC2)c1 ZINC000095517698 222343930 /nfs/dbraw/zinc/34/39/30/222343930.db2.gz QCKKCOUZFGSLLA-IBGZPJMESA-N 1 3 377.529 1.870 50 0 GDAAHO CN(C)CCC[NH+]1CCC(N2C[C@@H](COc3ccc(F)cc3)OCC2=O)CC1 ZINC000299767668 570893515 /nfs/dbraw/zinc/89/35/15/570893515.db2.gz JGWPNYRSEWQDLB-FQEVSTJZSA-N 1 3 393.503 1.848 50 0 GDAAHO COc1cc(C[NH2+]C2CCCC2)ccc1OC[C@H](O)CN1CCC(O)CC1 ZINC000012595716 221213416 /nfs/dbraw/zinc/21/34/16/221213416.db2.gz NSIKINZLRARXFT-LJQANCHMSA-N 1 3 378.513 1.924 50 0 GDAAHO Cc1ccc([C@@H]2CN(C(=O)c3cn(CC[NH3+])nn3)[C@H]3[C@@H]2N2CCC3CC2)cc1 ZINC000072166004 222214377 /nfs/dbraw/zinc/21/43/77/222214377.db2.gz KIFVBPDIADODGO-DFQSSKMNSA-N 1 3 380.496 1.248 50 0 GDAAHO COc1cc(CN2CCC(CO)CC2)ccc1OC[C@H](O)C[NH+]1CCCC1 ZINC000095516766 222343744 /nfs/dbraw/zinc/34/37/44/222343744.db2.gz UGOCPPXWPHBKQC-LJQANCHMSA-N 1 3 378.513 1.735 50 0 GDAAHO COc1ccc(CNCCNC(C)=O)cc1OC[C@@H](O)C[NH+]1CCCCC1 ZINC000011839804 221131069 /nfs/dbraw/zinc/13/10/69/221131069.db2.gz GLINAASDEPVORN-SFHVURJKSA-N 1 3 379.501 1.147 50 0 GDAAHO CC[NH+](CC)C[C@H](O)COc1ccc(CNCCc2cnccn2)cc1OC ZINC000014956858 221320898 /nfs/dbraw/zinc/32/08/98/221320898.db2.gz JCXOTPUHYVBXAR-IBGZPJMESA-N 1 3 388.512 1.899 50 0 GDAAHO NC(=O)CCNC(=O)[C@@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000071756930 222194799 /nfs/dbraw/zinc/19/47/99/222194799.db2.gz PATMMYLUHJHWSP-LJQANCHMSA-N 1 3 398.551 1.322 50 0 GDAAHO CC(C)(N)C(=O)N1CCC([N@@H+]2CCC[C@@H](C(=O)NCc3cccnc3)C2)CC1 ZINC000071767863 222195902 /nfs/dbraw/zinc/19/59/02/222195902.db2.gz RFJPXNCRIVHCCX-QGZVFWFLSA-N 1 3 387.528 1.138 50 0 GDAAHO CC(C)(N)C(=O)N1CCC([N@H+]2CCC[C@@H](C(=O)NCc3cccnc3)C2)CC1 ZINC000071767863 222195904 /nfs/dbraw/zinc/19/59/04/222195904.db2.gz RFJPXNCRIVHCCX-QGZVFWFLSA-N 1 3 387.528 1.138 50 0 GDAAHO COC(=O)CNC(=O)[C@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000020203379 570247753 /nfs/dbraw/zinc/24/77/53/570247753.db2.gz KQGSPFPGHNRPSI-IBGZPJMESA-N 1 3 399.535 1.619 50 0 GDAAHO C[C@@H](CNC(=O)C(=O)Nc1ccc(OCC[NH+](C)C)c(Cl)c1)N(C)C1CC1 ZINC000089900550 570918727 /nfs/dbraw/zinc/91/87/27/570918727.db2.gz UTCJPKBEZMAVRT-ZDUSSCGKSA-N 1 3 396.919 1.818 50 0 GDAAHO O=C(Cn1nccc1[C@@H]1CCC[NH2+]C1)N1CCC(N2CCSCC2)CC1 ZINC000426388404 231212260 /nfs/dbraw/zinc/21/22/60/231212260.db2.gz LUONYILOBYSZTC-MRXNPFEDSA-N 1 3 377.558 1.390 50 0 GDAAHO NC(=O)[C@H]1CCC[N@H+](CCCNC(=O)c2ccc(-c3cnccc3N)cc2)C1 ZINC000426641293 231248637 /nfs/dbraw/zinc/24/86/37/231248637.db2.gz AHJXAVBSNPKEIM-KRWDZBQOSA-N 1 3 381.480 1.478 50 0 GDAAHO NC(=O)[C@H]1CCC[N@@H+](CCCNC(=O)c2ccc(-c3cnccc3N)cc2)C1 ZINC000426641293 231248640 /nfs/dbraw/zinc/24/86/40/231248640.db2.gz AHJXAVBSNPKEIM-KRWDZBQOSA-N 1 3 381.480 1.478 50 0 GDAAHO CCN1CCC[C@@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)c1nonc1C ZINC000012315183 221178921 /nfs/dbraw/zinc/17/89/21/221178921.db2.gz XQJFAJODEOGKNQ-GOSISDBHSA-N 1 3 393.532 1.663 50 0 GDAAHO COc1cc(C[NH2+]CCOC(C)C)ccc1OC[C@@H](O)CN1CCC(O)CC1 ZINC000015062828 221327737 /nfs/dbraw/zinc/32/77/37/221327737.db2.gz UQKSLEWYZMAEAR-IBGZPJMESA-N 1 3 396.528 1.406 50 0 GDAAHO CN1CC2(C[C@H]1C(=O)N1CCN(c3ncccc3Cl)CC1)CC[NH2+]CC2 ZINC000072428307 136170077 /nfs/dbraw/zinc/17/00/77/136170077.db2.gz ONERTXFGUZOECI-INIZCTEOSA-N 1 3 377.920 1.458 50 0 GDAAHO O=C1N[C@@](Cc2ccc(F)cc2)(C2CC[NH2+]CC2)C(=O)N1CCN1CCCC1 ZINC000067434428 222146017 /nfs/dbraw/zinc/14/60/17/222146017.db2.gz UOUNDOMRZWLVJL-NRFANRHFSA-N 1 3 388.487 1.754 50 0 GDAAHO O=C(NCCCO)[C@@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000071759459 222194074 /nfs/dbraw/zinc/19/40/74/222194074.db2.gz RYBZKDHKUAIISI-HXUWFJFHSA-N 1 3 385.552 1.829 50 0 GDAAHO C[C@@H](N)C(=O)N1CCC([NH+]2CCC(C(=O)NCCc3ccccc3)CC2)CC1 ZINC000071764349 222196638 /nfs/dbraw/zinc/19/66/38/222196638.db2.gz ODMQKKQFPHZOLM-QGZVFWFLSA-N 1 3 386.540 1.396 50 0 GDAAHO CC(C)N1CCN(CCN2CC3(CC[NH+](C4CCOCC4)CC3)OC2=O)CC1 ZINC000072421722 222258192 /nfs/dbraw/zinc/25/81/92/222258192.db2.gz JFSJTMQKISSVQR-UHFFFAOYSA-N 1 3 394.560 1.478 50 0 GDAAHO O=C(C[C@@H]1C[NH2+]CCO1)N1CCC(N2CCN(Cc3ccccc3)CC2)CC1 ZINC000215680503 570290807 /nfs/dbraw/zinc/29/08/07/570290807.db2.gz ALTVQXPCGFSUBM-OAQYLSRUSA-N 1 3 386.540 1.174 50 0 GDAAHO CCN1CCN(C[C@@H]2C[N@H+](Cc3ccc(-n4ccnc4)cc3)C[C@@H]2CO)CC1 ZINC000095355102 571051301 /nfs/dbraw/zinc/05/13/01/571051301.db2.gz ZCRMVJIBNNZCEZ-NHCUHLMSSA-N 1 3 383.540 1.550 50 0 GDAAHO CCN1CCN(C[C@@H]2C[N@@H+](Cc3ccc(-n4ccnc4)cc3)C[C@@H]2CO)CC1 ZINC000095355102 571051303 /nfs/dbraw/zinc/05/13/03/571051303.db2.gz ZCRMVJIBNNZCEZ-NHCUHLMSSA-N 1 3 383.540 1.550 50 0 GDAAHO