smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+]1CCN(c2ccc(CNS(=O)(=O)c3cn(C)c(=O)n(C)c3=O)cc2F)CC1 ZINC000730268900 1073388068 /nfs/dbraw/zinc/38/80/68/1073388068.db2.gz JFOKTSVOMADTHL-UHFFFAOYSA-N 1 0 439.513 -0.157 20 10 IBCDRO CC[NH+]1CCN(c2ccc(CNC(=O)C(=O)Nc3cnn(CC(N)=O)c3)cc2F)CC1 ZINC000730391906 1073389241 /nfs/dbraw/zinc/38/92/41/1073389241.db2.gz XNQOLMRLFOQFHB-UHFFFAOYSA-N 1 0 431.472 -0.096 20 10 IBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)Cn3cc(S(N)(=O)=O)cn3)CC2)cc1 ZINC000748557111 1072720394 /nfs/dbraw/zinc/72/03/94/1072720394.db2.gz CJSUSIRTCJJRHN-UHFFFAOYSA-N 1 0 436.538 -0.132 20 10 IBCDRO COc1ccc(N2CC[NH+](C[C@H](O)CN3CCN(C(=O)C(=O)NC(C)C)CC3)CC2)cc1 ZINC000753994327 1072897212 /nfs/dbraw/zinc/89/72/12/1072897212.db2.gz KMANTQYJHQUBPU-FQEVSTJZSA-N 1 0 447.580 -0.153 20 10 IBCDRO COc1ccc(N2CC[NH+](C[C@@H](O)CN3CCN(C(=O)C(=O)NC(C)C)CC3)CC2)cc1 ZINC000753994331 1072897083 /nfs/dbraw/zinc/89/70/83/1072897083.db2.gz KMANTQYJHQUBPU-HXUWFJFHSA-N 1 0 447.580 -0.153 20 10 IBCDRO COc1ccc(N2CC[NH+](C[C@H](O)CN3CCN(S(=O)(=O)N(C)C)CC3)CC2)cc1 ZINC000754008475 1072897192 /nfs/dbraw/zinc/89/71/92/1072897192.db2.gz GZNBJTOSXNAJJH-IBGZPJMESA-N 1 0 441.598 -0.398 20 10 IBCDRO COc1ccc(N2CC[NH+](C[C@@H](O)CN3CCN(S(=O)(=O)N(C)C)CC3)CC2)cc1 ZINC000754008479 1072896988 /nfs/dbraw/zinc/89/69/88/1072896988.db2.gz GZNBJTOSXNAJJH-LJQANCHMSA-N 1 0 441.598 -0.398 20 10 IBCDRO COc1ccc(N2CCN(C[C@H](O)C[N@@H+]3CCC[C@@H](CNS(N)(=O)=O)C3)CC2)cc1 ZINC000754028671 1072897861 /nfs/dbraw/zinc/89/78/61/1072897861.db2.gz BHLWDMDODMTZOK-HKUYNNGSSA-N 1 0 441.598 -0.317 20 10 IBCDRO COc1ccc(N2CCN(C[C@@H](O)C[N@@H+]3CCC[C@H](CNS(N)(=O)=O)C3)CC2)cc1 ZINC000754028672 1072897716 /nfs/dbraw/zinc/89/77/16/1072897716.db2.gz BHLWDMDODMTZOK-IEBWSBKVSA-N 1 0 441.598 -0.317 20 10 IBCDRO COc1ccc(N2CCN(C[C@H](O)C[N@@H+]3CCC[C@H](CNS(N)(=O)=O)C3)CC2)cc1 ZINC000754028673 1072897816 /nfs/dbraw/zinc/89/78/16/1072897816.db2.gz BHLWDMDODMTZOK-MJGOQNOKSA-N 1 0 441.598 -0.317 20 10 IBCDRO COc1ccc(N2CCN(C[C@@H](O)C[N@@H+]3CCC[C@@H](CNS(N)(=O)=O)C3)CC2)cc1 ZINC000754028674 1072897664 /nfs/dbraw/zinc/89/76/64/1072897664.db2.gz BHLWDMDODMTZOK-PKOBYXMFSA-N 1 0 441.598 -0.317 20 10 IBCDRO COc1ccc(N2CC[NH+](C[C@@H](O)CN3CCN(CCS(N)(=O)=O)CC3)CC2)cc1 ZINC000754064506 1072898351 /nfs/dbraw/zinc/89/83/51/1072898351.db2.gz ROIUPHRAVAYQHS-IBGZPJMESA-N 1 0 441.598 -0.916 20 10 IBCDRO COc1ccc(N2CC[NH+](C[C@H](O)CN3CCN(CCS(N)(=O)=O)CC3)CC2)cc1 ZINC000754064507 1072898317 /nfs/dbraw/zinc/89/83/17/1072898317.db2.gz ROIUPHRAVAYQHS-LJQANCHMSA-N 1 0 441.598 -0.916 20 10 IBCDRO COc1ccc(N2CC[NH+](C[C@H](O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1 ZINC000758193596 1072943479 /nfs/dbraw/zinc/94/34/79/1072943479.db2.gz OEXOZTWKKKSHGZ-INIZCTEOSA-N 1 0 428.493 -0.375 20 10 IBCDRO COc1ccc(N2CC[NH+](C[C@@H](O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1 ZINC000758193615 1072943452 /nfs/dbraw/zinc/94/34/52/1072943452.db2.gz OEXOZTWKKKSHGZ-MRXNPFEDSA-N 1 0 428.493 -0.375 20 10 IBCDRO C[NH+]1CCN(c2ccc(CN3CCN(CC(=O)N[C@H]4CCS(=O)(=O)C4)CC3)cc2)CC1 ZINC000775710084 1074377272 /nfs/dbraw/zinc/37/72/72/1074377272.db2.gz IPUIFGTVGUVWFN-FQEVSTJZSA-N 1 0 449.621 -0.141 20 10 IBCDRO C[NH+]1CCN(c2ccc(CN3CCN(CC(=O)N[C@@H]4CCS(=O)(=O)C4)CC3)cc2)CC1 ZINC000775710093 1074377521 /nfs/dbraw/zinc/37/75/21/1074377521.db2.gz IPUIFGTVGUVWFN-HXUWFJFHSA-N 1 0 449.621 -0.141 20 10 IBCDRO COc1ccc(N2CC[NH+](C[C@H](O)CN3CCN(C(=O)C(=O)NC4CC4)CC3)CC2)cc1 ZINC000779218721 1072586761 /nfs/dbraw/zinc/58/67/61/1072586761.db2.gz FTYPUBRAWDMITH-FQEVSTJZSA-N 1 0 445.564 -0.399 20 10 IBCDRO COc1ccc(N2CC[NH+](C[C@@H](O)CN3CCN(C(=O)C(=O)NC4CC4)CC3)CC2)cc1 ZINC000779218722 1072586725 /nfs/dbraw/zinc/58/67/25/1072586725.db2.gz FTYPUBRAWDMITH-HXUWFJFHSA-N 1 0 445.564 -0.399 20 10 IBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)NC[C@H](C)S(N)(=O)=O)CC2)cc1 ZINC000781957179 1072975199 /nfs/dbraw/zinc/97/51/99/1072975199.db2.gz HJBBXDUEXWCWRY-HNNXBMFYSA-N 1 0 441.554 -0.883 20 10 IBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)NC[C@@H](C)S(N)(=O)=O)CC2)cc1 ZINC000781957191 1072975323 /nfs/dbraw/zinc/97/53/23/1072975323.db2.gz HJBBXDUEXWCWRY-OAHLLOKOSA-N 1 0 441.554 -0.883 20 10 IBCDRO CC[NH+]1CCN(c2ccc(CNC(=O)C(=O)NC[C@@H](C)S(N)(=O)=O)cc2F)CC1 ZINC000781969106 1072975730 /nfs/dbraw/zinc/97/57/30/1072975730.db2.gz CIOSZFPSMRQYMD-CYBMUJFWSA-N 1 0 429.518 -0.623 20 10 IBCDRO CC[NH+]1CCN(c2ccc(CNC(=O)C(=O)NC[C@H](C)S(N)(=O)=O)cc2F)CC1 ZINC000781969107 1072975925 /nfs/dbraw/zinc/97/59/25/1072975925.db2.gz CIOSZFPSMRQYMD-ZDUSSCGKSA-N 1 0 429.518 -0.623 20 10 IBCDRO C[C@@H](CNC(=O)C(=O)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)S(N)(=O)=O ZINC000781972151 1072976338 /nfs/dbraw/zinc/97/63/38/1072976338.db2.gz GUCRAOLYYPWYHS-HNNXBMFYSA-N 1 0 437.566 -0.372 20 10 IBCDRO C[C@H](CNC(=O)C(=O)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)S(N)(=O)=O ZINC000781972158 1072976281 /nfs/dbraw/zinc/97/62/81/1072976281.db2.gz GUCRAOLYYPWYHS-OAHLLOKOSA-N 1 0 437.566 -0.372 20 10 IBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)NCc3cc(C(N)=O)no3)CC2)cc1 ZINC000785526152 1073698894 /nfs/dbraw/zinc/69/88/94/1073698894.db2.gz CFDYHVRXYQDHNZ-UHFFFAOYSA-N 1 0 444.492 -0.273 20 10 IBCDRO CNC(=O)[C@@H]1CN(C(=O)C(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)CCO1 ZINC000785526193 1073698850 /nfs/dbraw/zinc/69/88/50/1073698850.db2.gz DGQIELUIOZEAOJ-IBGZPJMESA-N 1 0 447.536 -0.703 20 10 IBCDRO CNC(=O)[C@H]1CN(C(=O)C(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)CCO1 ZINC000785526194 1073698916 /nfs/dbraw/zinc/69/89/16/1073698916.db2.gz DGQIELUIOZEAOJ-LJQANCHMSA-N 1 0 447.536 -0.703 20 10 IBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)N3CCn4cnnc4C3)CC2)cc1 ZINC000785526461 1073699606 /nfs/dbraw/zinc/69/96/06/1073699606.db2.gz DRANMVOMVBSGJH-UHFFFAOYSA-N 1 0 427.509 -0.043 20 10 IBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)NC[C@H](C)S(C)(=O)=O)CC2)cc1 ZINC000785527480 1073699481 /nfs/dbraw/zinc/69/94/81/1073699481.db2.gz KULQWQRONIIZCB-INIZCTEOSA-N 1 0 440.566 -0.127 20 10 IBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)NC[C@@H](C)S(C)(=O)=O)CC2)cc1 ZINC000785527483 1073699653 /nfs/dbraw/zinc/69/96/53/1073699653.db2.gz KULQWQRONIIZCB-MRXNPFEDSA-N 1 0 440.566 -0.127 20 10 IBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)NCCS(C)(=O)=O)CC2)cc1 ZINC000785527508 1073699462 /nfs/dbraw/zinc/69/94/62/1073699462.db2.gz KZKYDNYCXRRIEK-UHFFFAOYSA-N 1 0 426.539 -0.516 20 10 IBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)N3CCN4CCOC[C@@H]4C3)CC2)cc1 ZINC000785527933 1073699592 /nfs/dbraw/zinc/69/95/92/1073699592.db2.gz GHFNDWGHCJVUGG-FQEVSTJZSA-N 1 0 445.564 -0.134 20 10 IBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)N3CCN4CCOC[C@H]4C3)CC2)cc1 ZINC000785527943 1073699447 /nfs/dbraw/zinc/69/94/47/1073699447.db2.gz GHFNDWGHCJVUGG-HXUWFJFHSA-N 1 0 445.564 -0.134 20 10 IBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)N3CCO[C@@H](C(N)=O)C3)CC2)cc1 ZINC000785528061 1073699710 /nfs/dbraw/zinc/69/97/10/1073699710.db2.gz NLJNYLYVOLKIIU-GOSISDBHSA-N 1 0 433.509 -0.964 20 10 IBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)N3CCO[C@H](C(N)=O)C3)CC2)cc1 ZINC000785528065 1073699575 /nfs/dbraw/zinc/69/95/75/1073699575.db2.gz NLJNYLYVOLKIIU-SFHVURJKSA-N 1 0 433.509 -0.964 20 10 IBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)N(C)CCS(C)(=O)=O)CC2)cc1 ZINC000785528239 1073699538 /nfs/dbraw/zinc/69/95/38/1073699538.db2.gz OVUUYYPLQQFRPU-UHFFFAOYSA-N 1 0 440.566 -0.174 20 10 IBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)N3CCn4ncnc4C3)CC2)cc1 ZINC000785528240 1073699630 /nfs/dbraw/zinc/69/96/30/1073699630.db2.gz PBWYAYYPPHWGDR-UHFFFAOYSA-N 1 0 427.509 -0.043 20 10 IBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)N3C[C@H](CO)O[C@@H](C)C3)CC2)cc1 ZINC000785529281 1073699700 /nfs/dbraw/zinc/69/97/00/1073699700.db2.gz MPXNYZSXDPBIMP-FXAWDEMLSA-N 1 0 434.537 -0.068 20 10 IBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)N3C[C@H](C)O[C@H](CO)C3)CC2)cc1 ZINC000785529283 1073699427 /nfs/dbraw/zinc/69/94/27/1073699427.db2.gz MPXNYZSXDPBIMP-PXNSSMCTSA-N 1 0 434.537 -0.068 20 10 IBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)N3C[C@@H](C)O[C@H](CO)C3)CC2)cc1 ZINC000785530110 1073699562 /nfs/dbraw/zinc/69/95/62/1073699562.db2.gz MPXNYZSXDPBIMP-XLIONFOSSA-N 1 0 434.537 -0.068 20 10 IBCDRO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)N3C[C@@H](C)O[C@@H](CO)C3)CC2)cc1 ZINC000785530115 1073699490 /nfs/dbraw/zinc/69/94/90/1073699490.db2.gz MPXNYZSXDPBIMP-YLJYHZDGSA-N 1 0 434.537 -0.068 20 10 IBCDRO O=C(C[NH+]1CCCC1)N1CCN(C(=O)C(=O)NCc2ccc(N3CCOCC3)cc2)CC1 ZINC000788324343 1073769383 /nfs/dbraw/zinc/76/93/83/1073769383.db2.gz UMAAFEBWCPLZEB-UHFFFAOYSA-N 1 0 443.548 -0.094 20 10 IBCDRO C[N@@H+]1CCC[C@H]1C(=O)N1CCN(C(=O)C(=O)NCc2ccc(N3CCOCC3)cc2)CC1 ZINC000788334628 1073768787 /nfs/dbraw/zinc/76/87/87/1073768787.db2.gz YFZRGRHMBIGSRZ-FQEVSTJZSA-N 1 0 443.548 -0.096 20 10 IBCDRO C[N@@H+]1CCC[C@@H]1C(=O)N1CCN(C(=O)C(=O)NCc2ccc(N3CCOCC3)cc2)CC1 ZINC000788334633 1073768866 /nfs/dbraw/zinc/76/88/66/1073768866.db2.gz YFZRGRHMBIGSRZ-HXUWFJFHSA-N 1 0 443.548 -0.096 20 10 IBCDRO CN1CC[N@H+](C)C[C@@H]1CNC(=O)C(=O)NCc1ccc(N2CCC[C@H](C(N)=O)C2)cc1 ZINC000793722433 1073828372 /nfs/dbraw/zinc/82/83/72/1073828372.db2.gz LGXMKVRUJUAHJW-HKUYNNGSSA-N 1 0 430.553 -0.634 20 10 IBCDRO CN1CC[N@H+](C)C[C@H]1CNC(=O)C(=O)NCc1ccc(N2CCC[C@@H](C(N)=O)C2)cc1 ZINC000793722441 1073828592 /nfs/dbraw/zinc/82/85/92/1073828592.db2.gz LGXMKVRUJUAHJW-IEBWSBKVSA-N 1 0 430.553 -0.634 20 10 IBCDRO CN1CC[N@H+](C)C[C@@H]1CNC(=O)C(=O)NCc1ccc(N2CCC[C@@H](C(N)=O)C2)cc1 ZINC000793722445 1073829207 /nfs/dbraw/zinc/82/92/07/1073829207.db2.gz LGXMKVRUJUAHJW-MJGOQNOKSA-N 1 0 430.553 -0.634 20 10 IBCDRO CN1CC[N@H+](C)C[C@H]1CNC(=O)C(=O)NCc1ccc(N2CCC[C@H](C(N)=O)C2)cc1 ZINC000793722449 1073829247 /nfs/dbraw/zinc/82/92/47/1073829247.db2.gz LGXMKVRUJUAHJW-PKOBYXMFSA-N 1 0 430.553 -0.634 20 10 IBCDRO NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)C(=O)NC[C@H]3C[N@@H+]4CCC[C@H]4CO3)cc2)C1 ZINC000793723305 1073829187 /nfs/dbraw/zinc/82/91/87/1073829187.db2.gz WMHHKYJIUZZLGO-HOJAQTOUSA-N 1 0 443.548 -0.016 20 10 IBCDRO NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)C(=O)NC[C@@H]3C[N@@H+]4CCC[C@@H]4CO3)cc2)C1 ZINC000793723315 1073829119 /nfs/dbraw/zinc/82/91/19/1073829119.db2.gz WMHHKYJIUZZLGO-MISYRCLQSA-N 1 0 443.548 -0.016 20 10 IBCDRO NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)C(=O)NC[C@H]3C[N@@H+]4CCC[C@@H]4CO3)cc2)C1 ZINC000793723319 1073829271 /nfs/dbraw/zinc/82/92/71/1073829271.db2.gz WMHHKYJIUZZLGO-RLLQIKCJSA-N 1 0 443.548 -0.016 20 10 IBCDRO NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)C(=O)NC[C@@H]3C[N@@H+]4CCC[C@H]4CO3)cc2)C1 ZINC000793723322 1073829095 /nfs/dbraw/zinc/82/90/95/1073829095.db2.gz WMHHKYJIUZZLGO-YZGWKJHDSA-N 1 0 443.548 -0.016 20 10 IBCDRO COCC[N@@H+]1CC[C@H](NC(=O)C(=O)NCc2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)C1 ZINC000793734660 1073831828 /nfs/dbraw/zinc/83/18/28/1073831828.db2.gz VDSPQRSEMGZAKE-MSOLQXFVSA-N 1 0 431.537 -0.159 20 10 IBCDRO COCC[N@@H+]1CC[C@@H](NC(=O)C(=O)NCc2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)C1 ZINC000793734661 1073831867 /nfs/dbraw/zinc/83/18/67/1073831867.db2.gz VDSPQRSEMGZAKE-QZTJIDSGSA-N 1 0 431.537 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COc1ccc(N2CCN(CCNC(=O)C(=O)NC[C@H]3C[N@@H+]4CCC[C@@H]4CO3)CC2)cc1 ZINC000803748811 1072706320 /nfs/dbraw/zinc/70/63/20/1072706320.db2.gz DFHDOTJUQODSME-CTNGQTDRSA-N 1 0 445.564 -0.087 20 10 IBCDRO COc1ccc(N2CCN(CCNC(=O)C(=O)NC[C@H]3C[N@@H+]4CCC[C@H]4CO3)CC2)cc1 ZINC000803748815 1072706339 /nfs/dbraw/zinc/70/63/39/1072706339.db2.gz DFHDOTJUQODSME-FPOVZHCZSA-N 1 0 445.564 -0.087 20 10 IBCDRO COc1ccc(N2CCN(CCNC(=O)C(=O)NC[C@@H]3C[N@@H+]4CCC[C@H]4CO3)CC2)cc1 ZINC000803748816 1072706271 /nfs/dbraw/zinc/70/62/71/1072706271.db2.gz DFHDOTJUQODSME-PZJWPPBQSA-N 1 0 445.564 -0.087 20 10 IBCDRO COc1ccc(N2CCN(CCNC(=O)C(=O)NC[C@@H]3C[N@@H+]4CCC[C@@H]4CO3)CC2)cc1 ZINC000803748817 1072706359 /nfs/dbraw/zinc/70/63/59/1072706359.db2.gz DFHDOTJUQODSME-TZIWHRDSSA-N 1 0 445.564 -0.087 20 10 IBCDRO COCC[N@@H+]1CC[C@@H](NC(=O)C(=O)NCCN2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000803751022 1072706665 /nfs/dbraw/zinc/70/66/65/1072706665.db2.gz PYWOETHBWMKNBM-GOSISDBHSA-N 1 0 433.553 -0.230 20 10 IBCDRO 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COC(=O)CNC(=O)[C@H]1CCCN1C[C@@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC001307857220 1074003812 /nfs/dbraw/zinc/00/38/12/1074003812.db2.gz MXBNWBXCMDHMMH-AZUAARDMSA-N 1 0 434.537 -0.068 20 10 IBCDRO COC(=O)CNC(=O)[C@@H]1CCCN1C[C@@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC001307857221 1074003907 /nfs/dbraw/zinc/00/39/07/1074003907.db2.gz MXBNWBXCMDHMMH-ICSRJNTNSA-N 1 0 434.537 -0.068 20 10 IBCDRO COC(=O)CNC(=O)[C@@H]1CCCN1C[C@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC001307857222 1074003623 /nfs/dbraw/zinc/00/36/23/1074003623.db2.gz MXBNWBXCMDHMMH-QUCCMNQESA-N 1 0 434.537 -0.068 20 10 IBCDRO COC(=O)CNC(=O)[C@H]1CCCN1C[C@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC001307857223 1074003516 /nfs/dbraw/zinc/00/35/16/1074003516.db2.gz MXBNWBXCMDHMMH-UYAOXDASSA-N 1 0 434.537 -0.068 20 10 IBCDRO COc1ccc(N2CCN(C[C@H](O)C[NH+]3CCC(NS(N)(=O)=O)CC3)CC2)cc1 ZINC001307989114 1074005655 /nfs/dbraw/zinc/00/56/55/1074005655.db2.gz BXPYXACCLOTPSW-GOSISDBHSA-N 1 0 427.571 -0.564 20 10 IBCDRO COc1ccc(N2CCN(C[C@@H](O)C[NH+]3CCC(NS(N)(=O)=O)CC3)CC2)cc1 ZINC001307989117 1074005451 /nfs/dbraw/zinc/00/54/51/1074005451.db2.gz BXPYXACCLOTPSW-SFHVURJKSA-N 1 0 427.571 -0.564 20 10 IBCDRO C[NH+]1CCN(c2ccc(CNC(=O)N3CCN(C(=O)Cn4cnnn4)CC3)cc2)CC1 ZINC001313211110 1074041162 /nfs/dbraw/zinc/04/11/62/1074041162.db2.gz NAEPZDXUGXDPJA-UHFFFAOYSA-N 1 0 427.513 -0.521 20 10 IBCDRO COc1ccc(N2CCN(C[C@@H](O)C[NH2+]C3(C(N)=O)CCS(=O)(=O)CC3)CC2)cc1 ZINC001473733360 1074617582 /nfs/dbraw/zinc/61/75/82/1074617582.db2.gz GSUBOGIVOYBOOK-KRWDZBQOSA-N 1 0 440.566 -0.800 20 10 IBCDRO COc1ccc(N2CCN(C[C@H](O)C[NH2+]C3(C(N)=O)CCS(=O)(=O)CC3)CC2)cc1 ZINC001473733361 1074617524 /nfs/dbraw/zinc/61/75/24/1074617524.db2.gz GSUBOGIVOYBOOK-QGZVFWFLSA-N 1 0 440.566 -0.800 20 10 IBCDRO COc1ccc(N2CC[NH+](C[C@H](O)CN3CCN4[C@H](CNS4(=O)=O)C3)CC2)cc1 ZINC001473821810 1074618572 /nfs/dbraw/zinc/61/85/72/1074618572.db2.gz QWTWXNGCXPUNGO-MSOLQXFVSA-N 1 0 425.555 -0.988 20 10 IBCDRO COc1ccc(N2CC[NH+](C[C@@H](O)CN3CCN4[C@H](CNS4(=O)=O)C3)CC2)cc1 ZINC001473821812 1074618563 /nfs/dbraw/zinc/61/85/63/1074618563.db2.gz QWTWXNGCXPUNGO-QZTJIDSGSA-N 1 0 425.555 -0.988 20 10 IBCDRO COc1ccc(N2CC[NH+](C[C@H](O)CN3CCN4[C@@H](CNS4(=O)=O)C3)CC2)cc1 ZINC001473821813 1074618486 /nfs/dbraw/zinc/61/84/86/1074618486.db2.gz QWTWXNGCXPUNGO-ROUUACIJSA-N 1 0 425.555 -0.988 20 10 IBCDRO COc1ccc(N2CC[NH+](C[C@@H](O)CN3CCN4[C@@H](CNS4(=O)=O)C3)CC2)cc1 ZINC001473821815 1074618449 /nfs/dbraw/zinc/61/84/49/1074618449.db2.gz QWTWXNGCXPUNGO-ZWKOTPCHSA-N 1 0 425.555 -0.988 20 10 IBCDRO C[NH+]1CCN(c2ccc(CNC(=O)N3CCOC[C@H]3CNS(C)(=O)=O)cc2)CC1 ZINC001687441197 1073010013 /nfs/dbraw/zinc/01/00/13/1073010013.db2.gz DJXVFDLTBNYDRA-GOSISDBHSA-N 1 0 425.555 -0.102 20 10 IBCDRO C[NH+]1CCN(c2ccc(CNC(=O)N3CCOC[C@@H]3CNS(C)(=O)=O)cc2)CC1 ZINC001687441198 1073009807 /nfs/dbraw/zinc/00/98/07/1073009807.db2.gz DJXVFDLTBNYDRA-SFHVURJKSA-N 1 0 425.555 -0.102 20 10 IBCDRO