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]1CCCN(C(=O)c2cn(C3CC3)c3cc(N4CC[NH+](CC)CC4)c(F)cc3c2=O)C1 ZINC000051364368 569852260 /nfs/dbraw/zinc/85/22/60/569852260.db2.gz LKIKOLMEXLWEKL-SFHVURJKSA-N 1 2 498.599 3.033 10 0 JGAELO CC(=O)N1CCN(c2nc(SCc3ccc(C(=O)NCC4CC4)cc3)[nH+]c(C)c2C)CC1 ZINC000036064100 519595230 /nfs/dbraw/zinc/59/52/30/519595230.db2.gz SJGJXRIXGQCPTJ-UHFFFAOYSA-N 1 2 453.612 3.194 10 0 JGAELO COCCCNc1ncnc2sc(C(=O)N3CC[NH+](Cc4ccccc4OC)CC3)c(C)c21 ZINC000014991345 523382139 /nfs/dbraw/zinc/38/21/39/523382139.db2.gz LTNZZHZFSHPOKR-UHFFFAOYSA-N 1 2 469.611 3.415 10 0 JGAELO CN(CC1CCOCC1)C(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1cccc(Oc2ccccc2)c1 ZINC000012574843 562960639 /nfs/dbraw/zinc/96/06/39/562960639.db2.gz FKLKPVOEICBCEC-XMMPIXPASA-N 1 2 451.567 3.054 10 0 JGAELO CN(CC1CCOCC1)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1cccc(Oc2ccccc2)c1 ZINC000012574843 562960641 /nfs/dbraw/zinc/96/06/41/562960641.db2.gz FKLKPVOEICBCEC-XMMPIXPASA-N 1 2 451.567 3.054 10 0 JGAELO CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)C2([NH+]4CCOCC4)CCCCC2)O3)cc1 ZINC000019841245 563015444 /nfs/dbraw/zinc/01/54/44/563015444.db2.gz OBVZGZQYLMDIJY-HSZRJFAPSA-N 1 2 498.645 3.212 10 0 JGAELO O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000049111681 563202300 /nfs/dbraw/zinc/20/23/00/563202300.db2.gz FBZXHFGBDVKCES-UHFFFAOYSA-N 1 2 452.433 3.291 10 0 JGAELO O=C(NCc1cccc(C(F)(F)F)c1)c1cnc(N2CC[NH+](Cc3ccc(F)cc3)CC2)[nH]c1=O ZINC000036314126 569761779 /nfs/dbraw/zinc/76/17/79/569761779.db2.gz LMIPENISRZADHA-UHFFFAOYSA-N 1 2 489.473 3.180 10 0 JGAELO CCOC(=O)[C@@H]1CCCN(C(=O)c2cn(C3CC3)c3cc(N4CC[NH+](CC)CC4)c(F)cc3c2=O)C1 ZINC000051364369 569852307 /nfs/dbraw/zinc/85/23/07/569852307.db2.gz LKIKOLMEXLWEKL-GOSISDBHSA-N 1 2 498.599 3.033 10 0 JGAELO Cc1cn([C@@H]2C[N@@H+](C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000113767106 569862036 /nfs/dbraw/zinc/86/20/36/569862036.db2.gz SINOYLIIFJJPCM-UIOOFZCWSA-N 1 2 483.568 3.029 10 0 JGAELO Cc1cn([C@@H]2C[N@H+](C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000113767106 569862037 /nfs/dbraw/zinc/86/20/37/569862037.db2.gz SINOYLIIFJJPCM-UIOOFZCWSA-N 1 2 483.568 3.029 10 0 JGAELO Cc1nc(-c2ccc(S(=O)(=O)NCCC[NH+]3CCN(c4ccccc4F)CC3)cc2)co1 ZINC000021111580 195277494 /nfs/dbraw/zinc/27/74/94/195277494.db2.gz UEUYARBIKPCGGU-UHFFFAOYSA-N 1 2 458.559 3.280 10 0 JGAELO CCS(=O)(=O)n1c2ccc(C(=O)N3CCC(C)CC3)cc2c2c1CC[N@H+](C1CCOCC1)C2 ZINC000043206729 521695747 /nfs/dbraw/zinc/69/57/47/521695747.db2.gz UCMNIYFDRVBMFV-UHFFFAOYSA-N 1 2 473.639 3.248 10 0 in-vivo JGAELO CCS(=O)(=O)n1c2ccc(C(=O)N3CCC(C)CC3)cc2c2c1CC[N@@H+](C1CCOCC1)C2 ZINC000043206729 521695751 /nfs/dbraw/zinc/69/57/51/521695751.db2.gz UCMNIYFDRVBMFV-UHFFFAOYSA-N 1 2 473.639 3.248 10 0 in-vivo JGAELO IC(I)=C(I)Cn1cc[nH+]c1 ZINC000027642481 563048109 /nfs/dbraw/zinc/04/81/09/563048109.db2.gz OJYOFNYRCAUMTP-UHFFFAOYSA-N 1 2 485.832 3.357 10 0 JGAELO Cc1[nH+]cc(-c2ccnc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)n2)n1C(C)C ZINC000040917886 563155970 /nfs/dbraw/zinc/15/59/70/563155970.db2.gz PLAAWTKLLUHHMA-UHFFFAOYSA-N 1 2 455.588 3.055 10 0 JGAELO O=S(=O)(c1ccc(F)cc1)N(Cc1cccc(OCC[NH+]2CCOCC2)c1)Cc1ccccn1 ZINC000020999084 195265500 /nfs/dbraw/zinc/26/55/00/195265500.db2.gz MYRFLHMIFVLUSG-UHFFFAOYSA-N 1 2 485.581 3.323 10 0 JGAELO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCN(c4ccccc4)CC3)cc12 ZINC000004787350 525086367 /nfs/dbraw/zinc/08/63/67/525086367.db2.gz KBZVFICNXBPKEB-UHFFFAOYSA-N 1 2 487.604 3.447 10 0 JGAELO CC(C)Oc1ccc[nH+]c1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000013760716 562989586 /nfs/dbraw/zinc/98/95/86/562989586.db2.gz GOVNLCZMXFXJSM-UHFFFAOYSA-N 1 2 485.610 3.463 10 0 JGAELO Cc1cc(C)cc(NCc2ccc3[nH+]c(NC[C@H](O)CO)n(Cc4nc(C)ccc4O)c3c2)c1 ZINC000029134124 563097806 /nfs/dbraw/zinc/09/78/06/563097806.db2.gz AOQNHSKADUIXKN-NRFANRHFSA-N 1 2 461.566 3.488 10 0 JGAELO CCN(C)c1nc(N2CCN(c3ccccc3)CC2)[nH+]c2c1CN(C(=O)c1ccccc1OC)CC2 ZINC000034676783 569641580 /nfs/dbraw/zinc/64/15/80/569641580.db2.gz HIWFASMEMABLFH-UHFFFAOYSA-N 1 2 486.620 3.466 10 0 JGAELO CC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2scc4c2CCCC4)CCO3)CC1 ZINC000014994622 519588855 /nfs/dbraw/zinc/58/88/55/519588855.db2.gz MZWGAUKDVGFTMW-UHFFFAOYSA-N 1 2 453.608 3.326 10 0 JGAELO COCc1ccc(C(=O)NCc2c(C)ncc3c2CC[N@H+](Cc2cc4c(c(OC)c2)OCO4)C3)o1 ZINC000014882672 522958905 /nfs/dbraw/zinc/95/89/05/522958905.db2.gz KIMRCCMZDYMFND-UHFFFAOYSA-N 1 2 479.533 3.355 10 0 JGAELO COCc1ccc(C(=O)NCc2c(C)ncc3c2CC[N@@H+](Cc2cc4c(c(OC)c2)OCO4)C3)o1 ZINC000014882672 522958913 /nfs/dbraw/zinc/95/89/13/522958913.db2.gz KIMRCCMZDYMFND-UHFFFAOYSA-N 1 2 479.533 3.355 10 0 JGAELO CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccc(C)cc3)CC2)cc1 ZINC000000694968 553759897 /nfs/dbraw/zinc/75/98/97/553759897.db2.gz UWJWTBJNVPBCDO-UHFFFAOYSA-N 1 2 493.633 3.462 10 0 JGAELO Cc1cc(C)cc(NCc2ccc3[nH+]c(NC[C@@H](O)CO)n(Cc4nc(C)ccc4O)c3c2)c1 ZINC000029134122 563097771 /nfs/dbraw/zinc/09/77/71/563097771.db2.gz AOQNHSKADUIXKN-OAQYLSRUSA-N 1 2 461.566 3.488 10 0 JGAELO COc1ccccc1NC(=O)C[NH+]1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2 ZINC000067317545 569686726 /nfs/dbraw/zinc/68/67/26/569686726.db2.gz RPZDVVVQAYPGQT-UHFFFAOYSA-N 1 2 464.444 3.306 10 0 JGAELO CC(C)(C)OC(=O)N=C(NCCC[C@H]([NH3+])C(=O)Nc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C ZINC000096295585 569740084 /nfs/dbraw/zinc/74/00/84/569740084.db2.gz AVFNOVSOPSLEMM-INIZCTEOSA-N 1 2 494.549 3.251 10 0 JGAELO CC1CCN(c2nc(N3CCOCC3)[nH+]c3c2CN(C(=O)c2ccc(F)cc2F)CC3)CC1 ZINC000037580678 569796600 /nfs/dbraw/zinc/79/66/00/569796600.db2.gz ZKITXJBDPSZEFW-UHFFFAOYSA-N 1 2 457.525 3.026 10 0 JGAELO O=C(c1ccc2c(c1)OCO2)N(Cc1cccc(OCC[NH+]2CCOCC2)c1)Cc1ccccn1 ZINC000020784730 195225540 /nfs/dbraw/zinc/22/55/40/195225540.db2.gz QDGBDCINMCCDMV-UHFFFAOYSA-N 1 2 475.545 3.364 10 0 JGAELO CC(=O)N[C@H](CC(C)C)C(=O)N1CC[NH+](Cc2ccc(-c3noc(CC(C)C)n3)cc2)CC1 ZINC000022642776 519697376 /nfs/dbraw/zinc/69/73/76/519697376.db2.gz YFNUIBVVZUGNJE-JOCHJYFZSA-N 1 2 455.603 3.130 10 0 JGAELO COc1ccc(CN2C[C@@H](OCc3cccnc3)C[N@H+](Cc3ccc(NC(C)=O)cc3)CC2=O)cc1 ZINC000014741808 524041209 /nfs/dbraw/zinc/04/12/09/524041209.db2.gz YWGCEUYAUIOSAA-MHZLTWQESA-N 1 2 488.588 3.478 10 0 JGAELO COc1ccc(CN2C[C@@H](OCc3cccnc3)C[N@@H+](Cc3ccc(NC(C)=O)cc3)CC2=O)cc1 ZINC000014741808 524041213 /nfs/dbraw/zinc/04/12/13/524041213.db2.gz YWGCEUYAUIOSAA-MHZLTWQESA-N 1 2 488.588 3.478 10 0 JGAELO C[C@H](C(=O)NCC[NH+]1CCOCC1)C1CCN(C(=O)c2ccc3oc(-c4ccccc4)nc3c2)CC1 ZINC000065005760 526051705 /nfs/dbraw/zinc/05/17/05/526051705.db2.gz LTFJCHXEIWFKSM-FQEVSTJZSA-N 1 2 490.604 3.432 10 0 JGAELO O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CC[NH+](C/C=C\c3ccccc3)CC2)cc1 ZINC000033470840 527259630 /nfs/dbraw/zinc/25/96/30/527259630.db2.gz UKWKRZCGJFCYGL-YWEYNIOJSA-N 1 2 494.646 3.305 10 0 JGAELO COc1ccc([C@@H](CC(=O)NCC[NH+]2CCOCC2)c2cn(C)c3ccccc23)cc1OC ZINC000035891512 569721997 /nfs/dbraw/zinc/72/19/97/569721997.db2.gz PALZUKVMGFZEJJ-OAQYLSRUSA-N 1 2 451.567 3.166 10 0 JGAELO CN(Cc1ccccc1)c1nc(N2CCOCC2)c2c([nH+]1)CCN(C(=O)Cc1cccs1)C2 ZINC000037580167 569796527 /nfs/dbraw/zinc/79/65/27/569796527.db2.gz PPLUOKQOGPWBFA-UHFFFAOYSA-N 1 2 463.607 3.139 10 0 JGAELO CCCN(C)c1nc(SCc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)nc(C)c1C ZINC000036062935 521520211 /nfs/dbraw/zinc/52/02/11/521520211.db2.gz VJCVQAPDQAUFDR-UHFFFAOYSA-N 1 2 457.644 3.294 10 0 JGAELO COc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)N(C)Cc3ccco3)C3CCCC3)CC2)c(OC)c1 ZINC000036250864 523649631 /nfs/dbraw/zinc/64/96/31/523649631.db2.gz DRBNYPXSTGTKDG-DEOSSOPVSA-N 1 2 469.582 3.272 10 0 JGAELO COCCNC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@@H+]1Cc1coc2ccccc2c1=O ZINC000014967193 523914465 /nfs/dbraw/zinc/91/44/65/523914465.db2.gz KHJZXQQRTNVMOQ-CTNGQTDRSA-N 1 2 456.539 3.430 10 0 JGAELO COCCNC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@H+]1Cc1coc2ccccc2c1=O ZINC000014967193 523914469 /nfs/dbraw/zinc/91/44/69/523914469.db2.gz KHJZXQQRTNVMOQ-CTNGQTDRSA-N 1 2 456.539 3.430 10 0 JGAELO CN(CC1CCOCC1)C(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1cccc(Oc2ccccc2)c1 ZINC000012574835 562960623 /nfs/dbraw/zinc/96/06/23/562960623.db2.gz FKLKPVOEICBCEC-DEOSSOPVSA-N 1 2 451.567 3.054 10 0 JGAELO CN(CC1CCOCC1)C(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1cccc(Oc2ccccc2)c1 ZINC000012574835 562960624 /nfs/dbraw/zinc/96/06/24/562960624.db2.gz FKLKPVOEICBCEC-DEOSSOPVSA-N 1 2 451.567 3.054 10 0 JGAELO CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)C2([NH+]4CCOCC4)CCCCC2)O3)cc1 ZINC000019841249 563015399 /nfs/dbraw/zinc/01/53/99/563015399.db2.gz OBVZGZQYLMDIJY-QHCPKHFHSA-N 1 2 498.645 3.212 10 0 JGAELO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N2CC(=O)Nc4ccccc42)cn3C2CC2)CC1 ZINC000051364357 569852315 /nfs/dbraw/zinc/85/23/15/569852315.db2.gz XBBWDZKRKJZTHI-UHFFFAOYSA-N 1 2 489.551 3.216 10 0 JGAELO O=C([C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1cc(F)ccc1F)N1CCOCC1 ZINC000052596127 569852494 /nfs/dbraw/zinc/85/24/94/569852494.db2.gz YVRLFILUBHFTBE-UTKZUKDTSA-N 1 2 458.534 3.435 10 0 JGAELO O=C([C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1cc(F)ccc1F)N1CCOCC1 ZINC000052596127 569852495 /nfs/dbraw/zinc/85/24/95/569852495.db2.gz YVRLFILUBHFTBE-UTKZUKDTSA-N 1 2 458.534 3.435 10 0 JGAELO Cc1cn([C@H]2C[N@@H+](C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000113767108 569861992 /nfs/dbraw/zinc/86/19/92/569861992.db2.gz SINOYLIIFJJPCM-IZZNHLLZSA-N 1 2 483.568 3.029 10 0 JGAELO Cc1cn([C@H]2C[N@H+](C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000113767108 569861993 /nfs/dbraw/zinc/86/19/93/569861993.db2.gz SINOYLIIFJJPCM-IZZNHLLZSA-N 1 2 483.568 3.029 10 0 JGAELO CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)C[C@@H]1C ZINC000020114115 555651901 /nfs/dbraw/zinc/65/19/01/555651901.db2.gz ZTBNGSODLMESBJ-INIZCTEOSA-N 1 2 492.439 3.253 10 0 JGAELO O=C(COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1)NCc1csc(-c2cccs2)n1 ZINC000012154757 555927599 /nfs/dbraw/zinc/92/75/99/555927599.db2.gz ZIEFDSXGBOWMBE-UHFFFAOYSA-N 1 2 493.618 3.078 10 0 JGAELO O=C(NCC[NH+]1CCOCC1)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1 ZINC000020271781 563016022 /nfs/dbraw/zinc/01/60/22/563016022.db2.gz NWOCKXGHXHXWOR-UHFFFAOYSA-N 1 2 458.522 3.015 10 0 JGAELO Cc1ccc(C[NH+]2CCN(C(=O)c3n[nH]c4c3CN(C(=O)c3ccc(F)cc3)CC4)CC2)cc1 ZINC000034790173 569660184 /nfs/dbraw/zinc/66/01/84/569660184.db2.gz FKVYZPIWZIFQNN-UHFFFAOYSA-N 1 2 461.541 3.014 10 0 JGAELO O=C(CCC(=O)N1CC[NH+](C/C=C\c2ccccc2)CC1)N1CCN(C/C=C\c2ccccc2)CC1 ZINC000096319868 130064648 /nfs/dbraw/zinc/06/46/48/130064648.db2.gz NPMGCOCMPBUAPI-PVRNWPCDSA-N 1 2 486.660 3.482 10 0 JGAELO COc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)N(C)Cc3ccco3)C3CCCC3)CC2)c(OC)c1 ZINC000036250862 523649657 /nfs/dbraw/zinc/64/96/57/523649657.db2.gz DRBNYPXSTGTKDG-XMMPIXPASA-N 1 2 469.582 3.272 10 0 JGAELO COc1ccc(CN2C[C@H](OCc3cccnc3)C[N@H+](Cc3ccc(NC(C)=O)cc3)CC2=O)cc1 ZINC000014741809 524042987 /nfs/dbraw/zinc/04/29/87/524042987.db2.gz YWGCEUYAUIOSAA-HHHXNRCGSA-N 1 2 488.588 3.478 10 0 JGAELO COc1ccc(CN2C[C@H](OCc3cccnc3)C[N@@H+](Cc3ccc(NC(C)=O)cc3)CC2=O)cc1 ZINC000014741809 524042993 /nfs/dbraw/zinc/04/29/93/524042993.db2.gz YWGCEUYAUIOSAA-HHHXNRCGSA-N 1 2 488.588 3.478 10 0 JGAELO COc1cccc(C[NH+]2CCN(C(=O)c3cn(CCC(C)C)cc(C(=O)NCC(C)C)c3=O)CC2)c1 ZINC000014974104 525946275 /nfs/dbraw/zinc/94/62/75/525946275.db2.gz CGYNCDPZHPIMQJ-UHFFFAOYSA-N 1 2 496.652 3.247 10 0 JGAELO CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)C[C@H]1C ZINC000020114113 555651718 /nfs/dbraw/zinc/65/17/18/555651718.db2.gz ZTBNGSODLMESBJ-MRXNPFEDSA-N 1 2 492.439 3.253 10 0 JGAELO CCOc1ccc[nH+]c1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000013760715 562989536 /nfs/dbraw/zinc/98/95/36/562989536.db2.gz OCVDGPQJSORGJV-UHFFFAOYSA-N 1 2 471.583 3.074 10 0 JGAELO CCOc1cnn(-c2ccc(Cl)cc2)c(=O)c1Nc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000036063727 569756669 /nfs/dbraw/zinc/75/66/69/569756669.db2.gz ZOZVTSSZKYRFHG-UHFFFAOYSA-N 1 2 497.983 3.090 10 0 JGAELO C[C@@H](C(=O)NCC[NH+]1CCOCC1)C1CCN(C(=O)c2ccc3oc(-c4ccccc4)nc3c2)CC1 ZINC000065005763 524185991 /nfs/dbraw/zinc/18/59/91/524185991.db2.gz LTFJCHXEIWFKSM-HXUWFJFHSA-N 1 2 490.604 3.432 10 0 JGAELO COCC(=O)Nc1cc(C(=O)NCc2cn3ccccc3[nH+]2)cc2ncn(CCc3ccccc3)c21 ZINC000012246437 522780631 /nfs/dbraw/zinc/78/06/31/522780631.db2.gz ROLYPDBHYQJHNV-UHFFFAOYSA-N 1 2 482.544 3.442 10 0 JGAELO COCCN(Cc1cc2ccc(OC)cc2[nH+]c1N1CCN(C(C)=O)CC1)C(=O)c1cccs1 ZINC000014994155 523741891 /nfs/dbraw/zinc/74/18/91/523741891.db2.gz JLTPPUTXHLIDMO-UHFFFAOYSA-N 1 2 482.606 3.262 10 0 JGAELO COCC[NH+]1CCN(C(=O)c2ccc(C)nc2C2CCN(C(=O)c3ccc(F)cc3F)CC2)CC1 ZINC000034724655 569652634 /nfs/dbraw/zinc/65/26/34/569652634.db2.gz BHQQKWUYHMERST-UHFFFAOYSA-N 1 2 486.563 3.092 10 0 JGAELO COc1ccc([C@H](CC(=O)NCC[NH+]2CCOCC2)c2cn(C)c3ccccc23)cc1OC ZINC000035891510 569722045 /nfs/dbraw/zinc/72/20/45/569722045.db2.gz PALZUKVMGFZEJJ-NRFANRHFSA-N 1 2 451.567 3.166 10 0 JGAELO CC1(C)C[C@@H](C(=O)N2CCOc3ccc(CN4CC[NH+](Cc5ccccn5)CC4)cc3C2)CCO1 ZINC000020999689 195265363 /nfs/dbraw/zinc/26/53/63/195265363.db2.gz AKOLLHMLTACDQF-QHCPKHFHSA-N 1 2 478.637 3.326 10 0 JGAELO COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000020454419 521779368 /nfs/dbraw/zinc/77/93/68/521779368.db2.gz JUSYOCYLZCJXIT-UHFFFAOYSA-N 1 2 497.935 3.049 10 0 JGAELO COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000020454419 521779376 /nfs/dbraw/zinc/77/93/76/521779376.db2.gz JUSYOCYLZCJXIT-UHFFFAOYSA-N 1 2 497.935 3.049 10 0 JGAELO Cc1cccc(-c2nnn3c2[nH]c(=O)c2ccc(C(=O)N4CCN(c5cccc[nH+]5)CC4)cc23)c1 ZINC000021867170 524129734 /nfs/dbraw/zinc/12/97/34/524129734.db2.gz CXMOEEWVIKBITC-UHFFFAOYSA-N 1 2 465.517 3.316 10 0 JGAELO O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1F ZINC000036188994 527195786 /nfs/dbraw/zinc/19/57/86/527195786.db2.gz LJPVGRXREURSLU-UHFFFAOYSA-N 1 2 476.480 3.262 10 0 JGAELO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@@H]1CCCN(C(=O)c2noc3c2CCCC3)C1 ZINC000019739788 556363592 /nfs/dbraw/zinc/36/35/92/556363592.db2.gz KXRFGQFNRWBUEF-GOSISDBHSA-N 1 2 471.627 3.096 10 0 JGAELO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N2CC=C(c3ccc(F)cc3)CC2)cc1 ZINC000012755419 195108515 /nfs/dbraw/zinc/10/85/15/195108515.db2.gz QEMRQVIEICEWPC-DEOSSOPVSA-N 1 2 451.542 3.231 10 0 JGAELO CCOc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N2CC=C(c3ccc(F)cc3)CC2)cc1 ZINC000012755419 195108518 /nfs/dbraw/zinc/10/85/18/195108518.db2.gz QEMRQVIEICEWPC-DEOSSOPVSA-N 1 2 451.542 3.231 10 0 JGAELO CC1(C)C[C@H](C(=O)N2CCOc3ccc(CN4CC[NH+](Cc5ccccn5)CC4)cc3C2)CCO1 ZINC000020999690 195265330 /nfs/dbraw/zinc/26/53/30/195265330.db2.gz AKOLLHMLTACDQF-HSZRJFAPSA-N 1 2 478.637 3.326 10 0 JGAELO O=C(c1ccc2c(=O)[nH]c3c(-c4cccc(F)c4)nnn3c2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000021867477 526721119 /nfs/dbraw/zinc/72/11/19/526721119.db2.gz LDIJRDIYURJDCT-UHFFFAOYSA-N 1 2 469.480 3.147 10 0 JGAELO O=C(c1ccco1)N1CCN(c2nc(C[N@H+](CCO)Cc3ccccc3)nc3ccccc32)CC1 ZINC000012457045 526830349 /nfs/dbraw/zinc/83/03/49/526830349.db2.gz JYOKNVVYWBYETF-UHFFFAOYSA-N 1 2 471.561 3.180 10 0 JGAELO O=C(c1ccco1)N1CCN(c2nc(C[N@@H+](CCO)Cc3ccccc3)nc3ccccc32)CC1 ZINC000012457045 526830356 /nfs/dbraw/zinc/83/03/56/526830356.db2.gz JYOKNVVYWBYETF-UHFFFAOYSA-N 1 2 471.561 3.180 10 0 JGAELO O=C1C[C@@H](N2CC[NH+](C/C=C\c3ccccc3)CC2)C(=O)N1c1cccc(Br)c1 ZINC000033389012 527018257 /nfs/dbraw/zinc/01/82/57/527018257.db2.gz KYRHBJASZDZPBQ-HUCIYCNJSA-N 1 2 454.368 3.412 10 0 JGAELO Cc1nn(-c2ccc(C)cc2)c(C)c1NC(=O)CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000022787944 527523200 /nfs/dbraw/zinc/52/32/00/527523200.db2.gz FWGHWUVMWWACOJ-UHFFFAOYSA-N 1 2 459.594 3.489 10 0 JGAELO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N2CC=C(c3ccc(F)cc3)CC2)cc1 ZINC000012755425 195108396 /nfs/dbraw/zinc/10/83/96/195108396.db2.gz QEMRQVIEICEWPC-XMMPIXPASA-N 1 2 451.542 3.231 10 0 JGAELO CCOc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N2CC=C(c3ccc(F)cc3)CC2)cc1 ZINC000012755425 195108399 /nfs/dbraw/zinc/10/83/99/195108399.db2.gz QEMRQVIEICEWPC-XMMPIXPASA-N 1 2 451.542 3.231 10 0 JGAELO O=C(NCc1ccc(F)cc1)c1coc(CN(CC[NH+]2CCOCC2)Cc2ccc(F)cc2)n1 ZINC000036073058 526674756 /nfs/dbraw/zinc/67/47/56/526674756.db2.gz DDCUEGLVOBUIPE-UHFFFAOYSA-N 1 2 470.520 3.217 10 0 JGAELO Cc1ncc2c(c1CNC(=O)Cn1cc[nH+]c1)CCN(C(=O)c1ccc(Oc3ccccc3)o1)C2 ZINC000012217688 527315942 /nfs/dbraw/zinc/31/59/42/527315942.db2.gz NZTYWKIABFZKBH-UHFFFAOYSA-N 1 2 471.517 3.487 10 0 JGAELO Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CCN(C(=O)c1ccccc1-c1[nH]cc[nH+]1)C2 ZINC000014749561 527542143 /nfs/dbraw/zinc/54/21/43/527542143.db2.gz XJQJFGOUNMRWBW-UHFFFAOYSA-N 1 2 466.545 3.207 10 0 JGAELO CCOc1ccccc1NC(=O)NC1CC[NH+](CC(=O)Nc2ccc3c(c2)OCCO3)CC1 ZINC000006551020 562937574 /nfs/dbraw/zinc/93/75/74/562937574.db2.gz KWIJYMKEGXIJQW-UHFFFAOYSA-N 1 2 454.527 3.081 10 0 JGAELO CC(=O)N[C@@H](CC(C)C)C(=O)N1CC[NH+](Cc2ccc(-c3noc(CC(C)C)n3)cc2)CC1 ZINC000022642780 519685272 /nfs/dbraw/zinc/68/52/72/519685272.db2.gz YFNUIBVVZUGNJE-QFIPXVFZSA-N 1 2 455.603 3.130 10 0 JGAELO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@H]1CCCN(C(=O)c2noc3c2CCCC3)C1 ZINC000019739790 556363445 /nfs/dbraw/zinc/36/34/45/556363445.db2.gz KXRFGQFNRWBUEF-SFHVURJKSA-N 1 2 471.627 3.096 10 0 JGAELO