smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[NH2+]C[C@@H](O)COc1cccc(C(C)C)c1OC[C@@H](O)C[NH2+]C(C)C ZINC000004655665 204059173 /nfs/dbraw/zinc/05/91/73/204059173.db2.gz GBLVGJKSROQANF-MSOLQXFVSA-N 2 0 382.545 2.285 10 0 GEAERP Cc1cc(I)ccc1NC(=O)CN1C[C@@H]2CC[C@H]([NH3+])[C@@H]2C1 ZINC000261604229 645589393 /nfs/dbraw/zinc/58/93/93/645589393.db2.gz CLWLXTJLOYJDJP-YUTCNCBUSA-N 2 0 399.276 2.207 10 0 GEAERP COc1ccc(C[NH2+]CCCNC(=O)C2=CC(C)(C)[NH2+]C2(C)C)c(OC)c1 ZINC000040801791 205136158 /nfs/dbraw/zinc/13/61/58/205136158.db2.gz UVWQGMJLTOOEGV-UHFFFAOYSA-N 2 0 375.513 2.387 10 0 GEAERP CCN1CC2(CC1=O)CC[NH+](Cc1cccc(OC)c1OCC[NH+](C)C)CC2 ZINC000072422727 205349232 /nfs/dbraw/zinc/34/92/32/205349232.db2.gz NMDXVJOTLJEUFB-UHFFFAOYSA-N 2 0 389.540 2.470 10 0 GEAERP C[C@H](CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)[NH2+]C[C@H]1C[NH2+]C[C@@H]1O ZINC000262196352 532588515 /nfs/dbraw/zinc/58/85/15/532588515.db2.gz ZHQVBIMPZCPAIA-RULNRJAQSA-N 2 0 379.810 2.246 10 0 GEAERP CC(C)[NH2+]C[C@@H](O)COc1cccc(C(C)C)c1OC[C@H](O)C[NH2+]C(C)C ZINC000004655664 204059729 /nfs/dbraw/zinc/05/97/29/204059729.db2.gz GBLVGJKSROQANF-QZTJIDSGSA-N 2 0 382.545 2.285 10 0 GEAERP COc1cc(C[NH2+]CCCO)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000011772338 204353029 /nfs/dbraw/zinc/35/30/29/204353029.db2.gz OORSAYLMAWZKGY-LJQANCHMSA-N 2 0 380.529 2.173 10 0 GEAERP Cc1cc(I)ccc1NC(=O)CN1C[C@@H]2CC[C@@H]([NH3+])[C@@H]2C1 ZINC000261604225 645589105 /nfs/dbraw/zinc/58/91/05/645589105.db2.gz CLWLXTJLOYJDJP-IACUBPJLSA-N 2 0 399.276 2.207 10 0 GEAERP CCn1cc(CC[NH+]2CCC(C(=O)N3CCC[N@H+](C)CC3)CC2)c2cccnc21 ZINC000065165004 205214586 /nfs/dbraw/zinc/21/45/86/205214586.db2.gz FDOOELLZRVSYOR-UHFFFAOYSA-N 2 0 397.567 2.475 10 0 GEAERP C[C@H](O)C[NH+]1CCC(C[N@H+](C)[C@H](C(N)=O)c2cccc(Br)c2)CC1 ZINC000179307841 532228166 /nfs/dbraw/zinc/22/81/66/532228166.db2.gz BFFOHSBTYLUSNG-GUYCJALGSA-N 2 0 398.345 2.000 10 0 GEAERP NC(=O)C1([NH+]2CCCCC2)CCN(C(=O)c2ccc([C@H]3CCC[NH2+]3)s2)CC1 ZINC000019639912 207144307 /nfs/dbraw/zinc/14/43/07/207144307.db2.gz NJEUBLJDCICVMR-OAHLLOKOSA-N 2 0 390.553 2.119 10 0 GEAERP CC[N@@H+]1CCC[C@@H]1CN(Cc1ccc(CO)o1)CC1CC[NH+](CCOC)CC1 ZINC000020995153 207222628 /nfs/dbraw/zinc/22/26/28/207222628.db2.gz NYKLUVCTADBIJB-HXUWFJFHSA-N 2 0 393.572 2.417 10 0 GEAERP CC[N@@H+]1CCC[C@@H]1CN(Cc1cc(C)n[nH]1)CC1CC[NH+](CCOC)CC1 ZINC000022851476 207263636 /nfs/dbraw/zinc/26/36/36/207263636.db2.gz ISFSVFORVVQWQG-OAQYLSRUSA-N 2 0 377.577 2.363 10 0 GEAERP C[NH+](C)CCNC(=O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000034685309 570301912 /nfs/dbraw/zinc/30/19/12/570301912.db2.gz VNKICMSEBRMYFZ-UHFFFAOYSA-N 2 0 380.536 2.071 10 0 GEAERP COCC[N@H+](C)Cc1ccc(OC[C@@H](O)C[NH+]2CCCCCC2)c(OC)c1 ZINC000011701524 570393053 /nfs/dbraw/zinc/39/30/53/570393053.db2.gz PNUOWZIWSKHNLB-IBGZPJMESA-N 2 0 380.529 2.389 10 0 GEAERP C[C@@H](C[NH+]1CCC(n2cc(C(=O)NCC[NH+](C)C)nn2)CC1)c1ccccc1 ZINC000014977553 207037220 /nfs/dbraw/zinc/03/72/20/207037220.db2.gz KZZSWSCETBJYPQ-KRWDZBQOSA-N 2 0 384.528 2.010 10 0 GEAERP CC(C)[NH2+]C[C@@H](O)COc1cc2ccccc2cc1OC[C@H](O)C[NH2+]C(C)C ZINC000004655706 206537502 /nfs/dbraw/zinc/53/75/02/206537502.db2.gz VEXXAYFXFZOIPE-WOJBJXKFSA-N 2 0 390.524 2.315 10 0 GEAERP CCC[N@@H+]1CC2(C[C@H]1C(=O)N(C)Cc1cnn(CC)c1C)CC[NH+](C)CC2 ZINC000072473910 208030420 /nfs/dbraw/zinc/03/04/20/208030420.db2.gz XAGQFQANBLGNMM-IBGZPJMESA-N 2 0 375.561 2.366 10 0 GEAERP C[C@H](O)C[NH+]1CCC(C[N@H+](C)[C@H](C(N)=O)c2ccc(Br)cc2)CC1 ZINC000106124409 643224390 /nfs/dbraw/zinc/22/43/90/643224390.db2.gz ROFAKFJASOSBDP-GUYCJALGSA-N 2 0 398.345 2.000 10 0 GEAERP CCn1nc(C(=O)N2CCC[N@H+](C)CC2)c2c1CC[C@H]([NH+](C)CC(C)C)C2 ZINC000014744726 207028039 /nfs/dbraw/zinc/02/80/39/207028039.db2.gz SESDQNMBGAZAHD-KRWDZBQOSA-N 2 0 375.561 2.126 10 0 GEAERP CCn1nc(C(=O)N2CCC[N@H+](C)CC2)c2c1CC[C@H]([NH2+]Cc1ccc(C)o1)C2 ZINC000014752045 207029436 /nfs/dbraw/zinc/02/94/36/207029436.db2.gz XPPZJVIRESZLPK-KRWDZBQOSA-N 2 0 399.539 2.229 10 0 GEAERP CCC[NH+]1CCC(N2C[C@H]([NH2+]Cc3ccccc3Cl)C[C@H]2C(=O)NC)CC1 ZINC000023362793 207274774 /nfs/dbraw/zinc/27/47/74/207274774.db2.gz UWTKWHNYHUWDLW-XLIONFOSSA-N 2 0 392.975 2.493 10 0 GEAERP CCC[NH+]1CCC(N2C[C@H]([NH2+]Cc3ccccc3F)C[C@H]2C(=O)NCC)CC1 ZINC000023362968 207276338 /nfs/dbraw/zinc/27/63/38/207276338.db2.gz LGGLRGWGGHRPNJ-NQIIRXRSSA-N 2 0 390.547 2.369 10 0 GEAERP C[C@H](CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)[NH2+]C[C@@H]1C[NH2+]C[C@H]1O ZINC000262196350 532588788 /nfs/dbraw/zinc/58/87/88/532588788.db2.gz ZHQVBIMPZCPAIA-ISTVAULSSA-N 2 0 379.810 2.246 10 0 GEAERP CCn1nc(C(=O)N2CCC[N@H+](C)CC2)c2c1CC[C@@H]([NH+](C)CC(C)C)C2 ZINC000014744727 207028314 /nfs/dbraw/zinc/02/83/14/207028314.db2.gz SESDQNMBGAZAHD-QGZVFWFLSA-N 2 0 375.561 2.126 10 0 GEAERP CCC[NH+]1CCC(N2C[C@@H]([NH2+]Cc3ccc(F)cc3)C[C@H]2C(=O)NCC)CC1 ZINC000020351213 207188362 /nfs/dbraw/zinc/18/83/62/207188362.db2.gz NMDHFFFXNSQMSR-FPOVZHCZSA-N 2 0 390.547 2.369 10 0 GEAERP O[C@H](C[NH2+]C1CCCC1)COc1ccc(OC[C@H](O)C[NH2+]C2CCCC2)cc1 ZINC000005010389 206583199 /nfs/dbraw/zinc/58/31/99/206583199.db2.gz GSQKLKJBOOBZPJ-WOJBJXKFSA-N 2 0 392.540 2.230 10 0 GEAERP Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1NC(N)=[NH2+] ZINC000022060069 207245754 /nfs/dbraw/zinc/24/57/54/207245754.db2.gz AJNIAMJOBVYWFM-UHFFFAOYSA-N 2 0 380.496 2.300 10 0 in-vitro GEAERP CCC[NH+]1CCC(N2C[C@H]([NH2+]Cc3c(F)cccc3F)C[C@H]2C(=O)NC)CC1 ZINC000023362566 207274686 /nfs/dbraw/zinc/27/46/86/207274686.db2.gz BSBRRPXDCZOQLQ-QRWLVFNGSA-N 2 0 394.510 2.118 10 0 GEAERP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)[C@H](C(N)=O)c2ccc(Br)cc2)CC1 ZINC000106124413 643224260 /nfs/dbraw/zinc/22/42/60/643224260.db2.gz ROFAKFJASOSBDP-DYVFJYSZSA-N 2 0 398.345 2.000 10 0 GEAERP COc1ccc(C[NH2+]C2CCCC2)cc1OC[C@@H](O)CN1CCC[N@H+](C)CC1 ZINC000020452506 207193724 /nfs/dbraw/zinc/19/37/24/207193724.db2.gz CHRQYRKJTQFIER-FQEVSTJZSA-N 2 0 391.556 2.105 10 0 GEAERP CC[N@@H+]1CCc2nc(-c3cccc(C[NH+](C)C[C@@H]4CCCO4)c3)[nH]c(=O)c2C1 ZINC000082039370 208076395 /nfs/dbraw/zinc/07/63/95/208076395.db2.gz RCCRWWZHXVTITC-SFHVURJKSA-N 2 0 382.508 2.426 10 0 GEAERP O=S(=O)(N[C@@H]1CC[N@H+](CC2CC2)C1)c1ccc(C[NH2+]C2CCCC2)cc1 ZINC000072317312 222226539 /nfs/dbraw/zinc/22/65/39/222226539.db2.gz JOBUGGBEIJPMPR-LJQANCHMSA-N 2 0 377.554 2.481 10 0 GEAERP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)[C@@H](C(N)=O)c2cccc(Br)c2)CC1 ZINC000245724006 532524130 /nfs/dbraw/zinc/52/41/30/532524130.db2.gz BFFOHSBTYLUSNG-CXAGYDPISA-N 2 0 398.345 2.000 10 0 GEAERP Cn1cc(CC[NH2+]Cc2cccc(OC[C@H](O)C[NH+]3CCCCCC3)c2)cn1 ZINC000011839611 206836212 /nfs/dbraw/zinc/83/62/12/206836212.db2.gz UFJKPUNZIQJAAG-OAQYLSRUSA-N 2 0 386.540 2.368 10 0 GEAERP O=C(NCCC[NH+]1CCCC1)c1ccc(N2CC[NH2+][C@H](c3ccccc3)C2)nc1 ZINC000065256192 136162039 /nfs/dbraw/zinc/16/20/39/136162039.db2.gz ZACAJNATEHDHEX-NRFANRHFSA-N 2 0 393.535 2.448 10 0 GEAERP CC[N@@H+]1CCC[C@@H]1CNC(=O)CCC1CC[NH+](CCCn2cccn2)CC1 ZINC000015063396 210145336 /nfs/dbraw/zinc/14/53/36/210145336.db2.gz VBRPNJIXDBMGGX-HXUWFJFHSA-N 2 0 375.561 2.366 10 0 GEAERP O=S(=O)(N[C@H]1CC[N@H+](CC2CC2)C1)c1ccc(C[NH2+]C2CCCC2)cc1 ZINC000072317313 211090061 /nfs/dbraw/zinc/09/00/61/211090061.db2.gz JOBUGGBEIJPMPR-IBGZPJMESA-N 2 0 377.554 2.481 10 0 GEAERP C(=C\COc1ccc(C2=[NH+]CCN2)cc1)\COc1ccc(C2=[NH+]CCN2)cc1 ZINC000034072781 209247158 /nfs/dbraw/zinc/24/71/58/209247158.db2.gz DTXPQWHAEILBLI-UPHRSURJSA-N 2 0 376.460 2.400 10 0 GEAERP CCn1nc(C(=O)N2CCC[N@H+](C)CC2)c2c1CC[C@@H]([NH2+]Cc1ccc(C)o1)C2 ZINC000014752047 210126543 /nfs/dbraw/zinc/12/65/43/210126543.db2.gz XPPZJVIRESZLPK-QGZVFWFLSA-N 2 0 399.539 2.229 10 0 GEAERP O[C@@H](C[NH2+]C1CCCC1)COc1ccc(OC[C@@H](O)C[NH2+]C2CCCC2)cc1 ZINC000005010391 209558650 /nfs/dbraw/zinc/55/86/50/209558650.db2.gz GSQKLKJBOOBZPJ-PMACEKPBSA-N 2 0 392.540 2.230 10 0 GEAERP CC[N@@H+]1CCC[C@H]1CN(Cc1ccc(CO)o1)CC1CC[NH+](CCOC)CC1 ZINC000020995156 210373076 /nfs/dbraw/zinc/37/30/76/210373076.db2.gz NYKLUVCTADBIJB-FQEVSTJZSA-N 2 0 393.572 2.417 10 0 GEAERP Cn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH2+]CC(C)(C)C[NH+](C)C)C2 ZINC000019732504 210290383 /nfs/dbraw/zinc/29/03/83/210290383.db2.gz SYBLANAEQQAZIQ-MRXNPFEDSA-N 2 0 375.561 2.081 10 0 GEAERP CN(CCCC[NH+]1CCN(c2ncccn2)CC1)C1=[NH+]c2ccccc2OC1 ZINC000100831426 209243875 /nfs/dbraw/zinc/24/38/75/209243875.db2.gz DPQJSJNBLNVACO-UHFFFAOYSA-N 2 0 380.496 2.433 10 0 GEAERP CC[N@H+]1C[C@H]2[C@@H](C1)[C@@H](c1cncn1C)[NH2+][C@]2(CO)Cc1c[nH]c2ccccc12 ZINC000067758372 211021110 /nfs/dbraw/zinc/02/11/10/211021110.db2.gz ZJNPDHGGYNJSBY-KSCDAYEDSA-N 2 0 379.508 2.087 10 0 GEAERP O=C(NCCC[NH+]1CCCC1)c1ccc(N2CC[NH2+][C@@H](c3ccccc3)C2)nc1 ZINC000065256193 136162122 /nfs/dbraw/zinc/16/21/22/136162122.db2.gz ZACAJNATEHDHEX-OAQYLSRUSA-N 2 0 393.535 2.448 10 0 GEAERP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)CC(=O)N(C)Cc2ccc(Cl)s2)CC1 ZINC000170941909 644297445 /nfs/dbraw/zinc/29/74/45/644297445.db2.gz KUZYSTOOFYMYEF-CQSZACIVSA-N 2 0 387.977 2.385 10 0 GEAERP NC(=[NH2+])c1ccc(COc2ccc(C(N)=[NH2+])cc2I)cc1 ZINC000096910508 211350996 /nfs/dbraw/zinc/35/09/96/211350996.db2.gz SGJKGZYNSKMOEM-UHFFFAOYSA-N 2 0 394.216 2.438 10 0 GEAERP CN(CC[NH+](C)C)Cc1ccccc1OC[C@@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000095516576 211265382 /nfs/dbraw/zinc/26/53/82/211265382.db2.gz OZKLAMHMRXYRBW-QHCPKHFHSA-N 2 0 397.563 2.478 10 0 GEAERP COCC[N@H+](C)Cc1ccc(OC[C@H](O)C[NH+]2CCCCCC2)c(OC)c1 ZINC000011701509 570393086 /nfs/dbraw/zinc/39/30/86/570393086.db2.gz PNUOWZIWSKHNLB-LJQANCHMSA-N 2 0 380.529 2.389 10 0 GEAERP CC[N@@H+]1CCC[C@H]1CN(Cc1[nH]cnc1C)CC1CC[NH+](CCOC)CC1 ZINC000022914089 570571300 /nfs/dbraw/zinc/57/13/00/570571300.db2.gz UDYVUASOAGWRKU-FQEVSTJZSA-N 2 0 377.577 2.363 10 0 GEAERP C[C@H](C[NH+]1CCC(n2cc(C(=O)NCC[NH+](C)C)nn2)CC1)c1ccccc1 ZINC000014977556 210137676 /nfs/dbraw/zinc/13/76/76/210137676.db2.gz KZZSWSCETBJYPQ-QGZVFWFLSA-N 2 0 384.528 2.010 10 0 GEAERP COc1ccc(CC[N@H+](C)[C@H]2CCCN(C(=O)C[NH+]3CCCC3)C2)cc1OC ZINC000014956934 210132814 /nfs/dbraw/zinc/13/28/14/210132814.db2.gz BIXMWACVSSNNDZ-IBGZPJMESA-N 2 0 389.540 2.265 10 0 GEAERP O=C([C@H]1CC2(C[NH2+]1)CC[NH2+]CC2)N1CCN(c2cccc(Cl)c2Cl)CC1 ZINC000072122424 211071651 /nfs/dbraw/zinc/07/16/51/211071651.db2.gz GCWTZYUDJWLEPG-OAHLLOKOSA-N 2 0 397.350 2.374 10 0 GEAERP COc1ccc(C[NH2+]CCc2ccncc2)c(OC[C@H](O)C[NH+]2CCCC2)c1 ZINC000019222665 210233471 /nfs/dbraw/zinc/23/34/71/210233471.db2.gz DJYZGWIAHMKQIZ-HXUWFJFHSA-N 2 0 385.508 2.258 10 0 GEAERP CC[N@@H+]1CCC[C@H]1CNC(=O)CCC1CC[NH+](CCCn2cccn2)CC1 ZINC000015063397 210145119 /nfs/dbraw/zinc/14/51/19/210145119.db2.gz VBRPNJIXDBMGGX-FQEVSTJZSA-N 2 0 375.561 2.366 10 0 GEAERP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)[C@H](C(N)=O)c2cccc(Br)c2)CC1 ZINC000179307852 532228123 /nfs/dbraw/zinc/22/81/23/532228123.db2.gz BFFOHSBTYLUSNG-DYVFJYSZSA-N 2 0 398.345 2.000 10 0 GEAERP C(=C/COc1ccc(C2=[NH+]CCN2)cc1)\COc1ccc(C2=[NH+]CCN2)cc1 ZINC000006535487 209233484 /nfs/dbraw/zinc/23/34/84/209233484.db2.gz DTXPQWHAEILBLI-OWOJBTEDSA-N 2 0 376.460 2.400 10 0 GEAERP NC(=O)C1([NH+]2CCCCC2)CCN(C(=O)c2ccc([C@@H]3CCC[NH2+]3)s2)CC1 ZINC000019639906 210278281 /nfs/dbraw/zinc/27/82/81/210278281.db2.gz NJEUBLJDCICVMR-HNNXBMFYSA-N 2 0 390.553 2.119 10 0 GEAERP O=C(NCC[NH+]1CCCCC1)c1ccc(N2CC[NH2+][C@@H](c3ccccc3)C2)nc1 ZINC000065256195 136162148 /nfs/dbraw/zinc/16/21/48/136162148.db2.gz HWIPRUCZOYAPQW-OAQYLSRUSA-N 2 0 393.535 2.448 10 0 GEAERP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)[C@@H](C(N)=O)c2ccc(Br)cc2)CC1 ZINC000247779541 645519009 /nfs/dbraw/zinc/51/90/09/645519009.db2.gz ROFAKFJASOSBDP-CXAGYDPISA-N 2 0 398.345 2.000 10 0 GEAERP CN(CC[NH+](C)C)Cc1ccccc1OC[C@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000095516575 211265021 /nfs/dbraw/zinc/26/50/21/211265021.db2.gz OZKLAMHMRXYRBW-HSZRJFAPSA-N 2 0 397.563 2.478 10 0 GEAERP C[C@H](O)C[NH+]1CCC(C[N@H+](C)[C@@H](C(N)=O)c2cccc(Br)c2)CC1 ZINC000245724009 532523571 /nfs/dbraw/zinc/52/35/71/532523571.db2.gz BFFOHSBTYLUSNG-SUMWQHHRSA-N 2 0 398.345 2.000 10 0 GEAERP C[N@@H+]1CCC[C@H]1CCNC(=O)C1(Oc2cccc3ncccc32)CC[NH2+]CC1 ZINC000065452281 222130121 /nfs/dbraw/zinc/13/01/21/222130121.db2.gz WMTSYBMWYWIPIC-KRWDZBQOSA-N 2 0 382.508 2.336 10 0 GEAERP CCn1cc(C[NH2+]Cc2ccc(OC)c(OC[C@@H](O)C[NH+]3CCCC3)c2)cn1 ZINC000012595849 221212420 /nfs/dbraw/zinc/21/24/20/221212420.db2.gz HSNUNOQGAGJERQ-IBGZPJMESA-N 2 0 388.512 2.037 10 0 GEAERP C[C@H](O)C[NH+]1CCC(C[N@H+](C)CC(=O)N(C)Cc2ccc(Cl)s2)CC1 ZINC000170941908 644297678 /nfs/dbraw/zinc/29/76/78/644297678.db2.gz KUZYSTOOFYMYEF-AWEZNQCLSA-N 2 0 387.977 2.385 10 0 GEAERP Cn1cc(CC[NH2+]Cc2cccc(OC[C@@H](O)C[NH+]3CCCCCC3)c2)cn1 ZINC000011839608 221130796 /nfs/dbraw/zinc/13/07/96/221130796.db2.gz UFJKPUNZIQJAAG-NRFANRHFSA-N 2 0 386.540 2.368 10 0 GEAERP COc1cc(CN(C)CCC[NH+](C)C)ccc1OC[C@H](O)C[N@H+](C)C(C)C ZINC000014981476 221325443 /nfs/dbraw/zinc/32/54/43/221325443.db2.gz PJMDHAUWJRKZSE-LJQANCHMSA-N 2 0 381.561 2.159 10 0 GEAERP Cc1cc(I)ccc1NC(=O)CN1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 ZINC000261604227 645589277 /nfs/dbraw/zinc/58/92/77/645589277.db2.gz CLWLXTJLOYJDJP-UBHSHLNASA-N 2 0 399.276 2.207 10 0 GEAERP COc1ccc(C[NH2+]CCCO)cc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012090100 221149456 /nfs/dbraw/zinc/14/94/56/221149456.db2.gz OADMYXXZWOEDDO-IBGZPJMESA-N 2 0 380.529 2.173 10 0 GEAERP CCc1cc(N2CCC([NH2+][C@@H]3c4ccccc4C[C@@H]3O)CC2)nc(N(C)C)[nH+]1 ZINC000095498360 136179629 /nfs/dbraw/zinc/17/96/29/136179629.db2.gz LTTCEGFHYIVWBM-PZJWPPBQSA-N 2 0 381.524 2.322 10 0 GEAERP CCC[N@@H+]1CC2(C[C@@H]1C(=O)N(C)Cc1cnn(CC)c1C)CC[NH+](C)CC2 ZINC000072473909 222264440 /nfs/dbraw/zinc/26/44/40/222264440.db2.gz XAGQFQANBLGNMM-LJQANCHMSA-N 2 0 375.561 2.366 10 0 GEAERP C[C@H](O)C[NH+]1CCC(C[N@H+](C)[C@@H](C(N)=O)c2ccc(Br)cc2)CC1 ZINC000247779544 645518962 /nfs/dbraw/zinc/51/89/62/645518962.db2.gz ROFAKFJASOSBDP-SUMWQHHRSA-N 2 0 398.345 2.000 10 0 GEAERP C[NH+](C)CC(C)(C)CNCc1ccccc1OC[C@@H](O)C[NH+]1CCSCC1 ZINC000012715553 221221165 /nfs/dbraw/zinc/22/11/65/221221165.db2.gz HTBSMWCZWUKVAA-IBGZPJMESA-N 2 0 395.613 2.153 10 0 GEAERP C[C@H](CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)[NH2+]C[C@@H]1C[NH2+]C[C@@H]1O ZINC000262196345 532589441 /nfs/dbraw/zinc/58/94/41/532589441.db2.gz ZHQVBIMPZCPAIA-BFVZDQMLSA-N 2 0 379.810 2.246 10 0 GEAERP CC(C)[NH+]1CCC([N@@H+]2CCC[C@H](C(=O)NCc3cn4c(n3)SCC4)C2)CC1 ZINC000012299942 221175907 /nfs/dbraw/zinc/17/59/07/221175907.db2.gz DCGMYSSOTNPZNB-INIZCTEOSA-N 2 0 391.585 2.190 10 0 GEAERP O=C(NCC[NH+]1CCCCC1)c1ccc(N2CC[NH2+][C@H](c3ccccc3)C2)nc1 ZINC000065256194 136162029 /nfs/dbraw/zinc/16/20/29/136162029.db2.gz HWIPRUCZOYAPQW-NRFANRHFSA-N 2 0 393.535 2.448 10 0 GEAERP O=C([C@@H]1CC2(C[NH2+]1)CC[NH2+]CC2)N1CCN(c2cccc(Cl)c2Cl)CC1 ZINC000072122423 222208753 /nfs/dbraw/zinc/20/87/53/222208753.db2.gz GCWTZYUDJWLEPG-HNNXBMFYSA-N 2 0 397.350 2.374 10 0 GEAERP COc1cc2c(cc1C[NH+]1CCC(C[NH+]3CCOCC3)CC1)OCCCO2 ZINC000077457874 222282971 /nfs/dbraw/zinc/28/29/71/222282971.db2.gz AUSNIVJSHBGGHO-UHFFFAOYSA-N 2 0 376.497 2.401 10 0 GEAERP Cc1cc(I)ccc1NC(=O)CN1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 ZINC000261604223 645589441 /nfs/dbraw/zinc/58/94/41/645589441.db2.gz CLWLXTJLOYJDJP-FPMFFAJLSA-N 2 0 399.276 2.207 10 0 GEAERP C[C@H](CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)[NH2+]C[C@H]1C[NH2+]C[C@H]1O ZINC000262196348 532588832 /nfs/dbraw/zinc/58/88/32/532588832.db2.gz ZHQVBIMPZCPAIA-GPCCPHFNSA-N 2 0 379.810 2.246 10 0 GEAERP COc1ccc(C[NH2+]CCCO)cc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012090104 221149369 /nfs/dbraw/zinc/14/93/69/221149369.db2.gz OADMYXXZWOEDDO-LJQANCHMSA-N 2 0 380.529 2.173 10 0 GEAERP O=C([C@@H]1CCC[N@@H+](C2CC[NH+](C3Cc4ccccc4C3)CC2)C1)N1CCOCC1 ZINC000067650567 222151631 /nfs/dbraw/zinc/15/16/31/222151631.db2.gz IKJLUZDQUJOVKF-OAQYLSRUSA-N 2 0 397.563 2.189 10 0 GEAERP CC[N@@H+]1CCC[C@@H]1CN(Cc1[nH]cnc1C)CC1CC[NH+](CCOC)CC1 ZINC000022914083 570571096 /nfs/dbraw/zinc/57/10/96/570571096.db2.gz UDYVUASOAGWRKU-HXUWFJFHSA-N 2 0 377.577 2.363 10 0 GEAERP COc1cc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([NH3+])CCCC[NH3+])cc2ccccc21 ZINC000004899481 571005070 /nfs/dbraw/zinc/00/50/70/571005070.db2.gz IGXPCCSAEJUZSY-OALUTQOASA-N 2 0 398.507 2.234 10 0 GEAERP CCn1cc(C[NH2+]Cc2ccc(OC)c(OC[C@H](O)C[NH+]3CCCC3)c2)cn1 ZINC000012595855 221212552 /nfs/dbraw/zinc/21/25/52/221212552.db2.gz HSNUNOQGAGJERQ-LJQANCHMSA-N 2 0 388.512 2.037 10 0 GEAERP O=C([C@H]1CCC[N@@H+](C2CC[NH+](C3Cc4ccccc4C3)CC2)C1)N1CCOCC1 ZINC000067650565 222152920 /nfs/dbraw/zinc/15/29/20/222152920.db2.gz IKJLUZDQUJOVKF-NRFANRHFSA-N 2 0 397.563 2.189 10 0 GEAERP