smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1CCc2c(cc(-c3ccccc3)n2-c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)C1 ZINC000020489484 524724470 /nfs/dbraw/zinc/72/44/70/524724470.db2.gz DTRZWAFCYNDTOF-OAQYLSRUSA-N 1 2 443.591 4.331 50 10 IICALO Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000012364210 526090941 /nfs/dbraw/zinc/09/09/41/526090941.db2.gz UNJARVPFGBMJBX-PXLXIMEGSA-N 1 2 442.519 4.135 50 10 IICALO CN1CCCc2cc([C@@H](CNC(=O)c3cccc4ccccc43)[NH+]3CCOCC3)ccc21 ZINC000013008342 536397516 /nfs/dbraw/zinc/39/75/16/536397516.db2.gz CIGLIOJXTZYWOH-AREMUKBSSA-N 1 2 429.564 4.026 50 10 IICALO Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000014009338 556354118 /nfs/dbraw/zinc/35/41/18/556354118.db2.gz UARIJRRZOBTIAI-OEAKJJBVSA-N 1 2 432.499 4.392 50 10 IICALO O=C(c1ccccc1)c1cc(Cl)ccc1NC(=S)N1CCN(c2cccc[nH+]2)CC1 ZINC000018244405 556687902 /nfs/dbraw/zinc/68/79/02/556687902.db2.gz XPKJKDCGIJXBQE-UHFFFAOYSA-N 1 2 436.968 4.485 50 10 IICALO COc1ccc(N2CC[NH+](Cc3c4c(C(=O)c5ccco5)coc4ccc3O)CC2)cc1 ZINC000252509269 569188500 /nfs/dbraw/zinc/18/85/00/569188500.db2.gz YIYPPJZTKFKBPZ-UHFFFAOYSA-N 1 2 432.476 4.293 50 10 biogenic IICALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)N5CCC(C)CC5)cc43)CC2)cc1 ZINC000065001958 556830771 /nfs/dbraw/zinc/83/07/71/556830771.db2.gz AJSPEBMCMMYBHQ-UHFFFAOYSA-N 1 2 444.579 4.442 50 10 IICALO Cc1cc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000001006049 568651014 /nfs/dbraw/zinc/65/10/14/568651014.db2.gz KLTIEFBWOBEBKF-NDENLUEZSA-N 1 2 441.553 4.148 50 10 IICALO Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000009265363 132311915 /nfs/dbraw/zinc/31/19/15/132311915.db2.gz UNJARVPFGBMJBX-JCMHNJIXSA-N 1 2 442.519 4.135 50 10 IICALO CN(C)c1ccc([C@@H](CNC(=O)c2ccc(-c3ccccc3)cc2)[NH+]2CCOCC2)cc1 ZINC000022664847 522241665 /nfs/dbraw/zinc/24/16/65/522241665.db2.gz HTDXFNDEPHFQOJ-AREMUKBSSA-N 1 2 429.564 4.223 50 10 IICALO COc1ccc2c3c(n(C[C@@H](c4ccco4)[NH+](C)C)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604405651 557249200 /nfs/dbraw/zinc/24/92/00/557249200.db2.gz UBWOFBQXAFQWIM-SFHVURJKSA-N 1 2 444.487 4.126 50 10 biogenic IICALO CCC(NCCCn1cc[nH+]c1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000100158124 557337597 /nfs/dbraw/zinc/33/75/97/557337597.db2.gz BBPBHEXIFQRXET-SSZFMOIBSA-N 1 2 448.474 4.102 50 10 IICALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3cccc(Cl)c3)c3ccco3)CC2)cc1 ZINC000056946160 569428190 /nfs/dbraw/zinc/42/81/90/569428190.db2.gz YZALBTXKHYOKKC-JOCHJYFZSA-N 1 2 439.943 4.235 50 10 IICALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCc4cc(C)ccc4C)co3)CC2)cc1 ZINC000056949875 569428286 /nfs/dbraw/zinc/42/82/86/569428286.db2.gz BSYJZRHLQKIMDI-UHFFFAOYSA-N 1 2 434.536 4.166 50 10 IICALO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cl)cc(Br)c2O)N3)C1 ZINC000009045265 569498066 /nfs/dbraw/zinc/49/80/66/569498066.db2.gz STJKRVRIJJCINT-AWEZNQCLSA-N 1 2 428.739 4.286 50 10 IICALO C[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cl)cc(Br)c2O)N3)C1 ZINC000009045265 569498067 /nfs/dbraw/zinc/49/80/67/569498067.db2.gz STJKRVRIJJCINT-AWEZNQCLSA-N 1 2 428.739 4.286 50 10 IICALO COc1ccc(N2CC[NH+]([C@@H](c3cccc(C)c3)C3Sc4nc(C)nn4C3=O)CC2)cc1 ZINC000022627301 524434880 /nfs/dbraw/zinc/43/48/80/524434880.db2.gz QKNNKSIJQCZOCL-NRFANRHFSA-N 1 2 449.580 4.033 50 10 IICALO CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C1=O ZINC000000981162 555593604 /nfs/dbraw/zinc/59/36/04/555593604.db2.gz LCFYVNGMIUSPIA-SMEDBKPVSA-N 1 2 441.553 4.148 50 10 IICALO COc1ccc(N2CC[NH+](CC(=O)N3c4ccc(OC)cc4C(C)=CC3(C)C)CC2)cc1 ZINC000169681429 568992227 /nfs/dbraw/zinc/99/22/27/568992227.db2.gz DGGDYNOERXSAEK-UHFFFAOYSA-N 1 2 435.568 4.055 50 10 IICALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)Nc3cccs3)c3ccco3)CC2)cc1 ZINC000038619891 569464880 /nfs/dbraw/zinc/46/48/80/569464880.db2.gz JGBADHDQEGKBFT-LJQANCHMSA-N 1 2 426.542 4.035 50 10 IICALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)cc1 ZINC000009355039 569525203 /nfs/dbraw/zinc/52/52/03/569525203.db2.gz FYLMMATUOUZNCE-RCCKNPSSSA-N 1 2 436.581 4.400 50 10 IICALO Cc1ccc(N2C(=O)C(=Cc3cccn3-c3ccc([NH+](C)C)cc3)C(=O)NC2=S)cc1C ZINC000009111404 132303222 /nfs/dbraw/zinc/30/32/22/132303222.db2.gz KQRYANHTOKMBJF-JCMHNJIXSA-N 1 2 444.560 4.403 50 10 IICALO Oc1ccc(Br)cc1C[NH+]1CCN(Cc2ccccc2C(F)(F)F)CC1 ZINC000019791479 556915223 /nfs/dbraw/zinc/91/52/23/556915223.db2.gz QQJDDMSRVPMFDK-UHFFFAOYSA-N 1 2 429.280 4.491 50 10 IICALO Oc1ccc(Br)cc1CN1CC[NH+](Cc2ccccc2C(F)(F)F)CC1 ZINC000019791479 556915225 /nfs/dbraw/zinc/91/52/25/556915225.db2.gz QQJDDMSRVPMFDK-UHFFFAOYSA-N 1 2 429.280 4.491 50 10 IICALO COc1ccc2c3c(n(C[C@H](c4ccco4)[NH+](C)C)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604405648 557249257 /nfs/dbraw/zinc/24/92/57/557249257.db2.gz UBWOFBQXAFQWIM-GOSISDBHSA-N 1 2 444.487 4.126 50 10 biogenic IICALO Cc1ccccc1CSc1nnc(C[N@@H+](C)Cc2ccccc2O)n1C[C@@H]1CCCO1 ZINC000055073495 556733637 /nfs/dbraw/zinc/73/36/37/556733637.db2.gz GYIRHAQKVGHMAY-NRFANRHFSA-N 1 2 438.597 4.395 50 10 IICALO Cc1ccccc1CSc1nnc(C[N@H+](C)Cc2ccccc2O)n1C[C@@H]1CCCO1 ZINC000055073495 556733639 /nfs/dbraw/zinc/73/36/39/556733639.db2.gz GYIRHAQKVGHMAY-NRFANRHFSA-N 1 2 438.597 4.395 50 10 IICALO COc1ccc(N2CC[NH+]([C@H](c3ccc(C)cc3)C3Sc4nc(C)nn4C3=O)CC2)cc1 ZINC000023156905 557032073 /nfs/dbraw/zinc/03/20/73/557032073.db2.gz GSRWXJBSQSCZDM-OAQYLSRUSA-N 1 2 449.580 4.033 50 10 IICALO O=C1c2ccccc2-c2onc3c2c1c(NCC[NH+]1CCOCC1)cc3N1CCCCCC1 ZINC000020322179 569360283 /nfs/dbraw/zinc/36/02/83/569360283.db2.gz DPPDZHRAHLZKEP-UHFFFAOYSA-N 1 2 446.551 4.164 50 10 IICALO CCOC(=O)[C@H]1CCC[N@@H+]([C@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)C1 ZINC000245298148 569502473 /nfs/dbraw/zinc/50/24/73/569502473.db2.gz XMVWGUNIZDVFBX-BOMGHSENSA-N 1 2 434.496 4.009 50 10 IICALO CCOC(=O)[C@H]1CCC[N@H+]([C@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)C1 ZINC000245298148 569502474 /nfs/dbraw/zinc/50/24/74/569502474.db2.gz XMVWGUNIZDVFBX-BOMGHSENSA-N 1 2 434.496 4.009 50 10 IICALO COc1ccc(N2CCN(c3[nH+]cnc4c3cnn4-c3cc(Cl)ccc3C)CC2)cc1 ZINC000021661444 524438526 /nfs/dbraw/zinc/43/85/26/524438526.db2.gz PMXIQNIIBGKFPD-UHFFFAOYSA-N 1 2 434.931 4.113 50 10 IICALO CCOC(=O)C1CC[NH+]([C@@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000020192768 556996715 /nfs/dbraw/zinc/99/67/15/556996715.db2.gz MDUCLGVZHOAMGA-OAQYLSRUSA-N 1 2 425.916 4.353 50 10 IICALO COc1ccccc1N1CC[NH+](Cc2c3c(C(=O)c4ccco4)coc3ccc2O)CC1 ZINC000252480065 569186177 /nfs/dbraw/zinc/18/61/77/569186177.db2.gz BTUFKBRIOPVAJS-UHFFFAOYSA-N 1 2 432.476 4.293 50 10 biogenic IICALO CN1CCCc2cc([C@@H](CNC(=O)c3ccc4ccccc4c3)[NH+]3CCOCC3)ccc21 ZINC000013008356 536397743 /nfs/dbraw/zinc/39/77/43/536397743.db2.gz BIVAUHQYASWDJL-AREMUKBSSA-N 1 2 429.564 4.026 50 10 IICALO COc1cccc2c(O)c([C@H](c3cc(OC)c(OC)c(OC)c3)[NH+]3CCOCC3)ccc12 ZINC000013682079 556557360 /nfs/dbraw/zinc/55/73/60/556557360.db2.gz SSFIEIOTSKJDQZ-QHCPKHFHSA-N 1 2 439.508 4.001 50 10 IICALO CCOC(=O)[C@H]1CCC[N@@H+]([C@@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)C1 ZINC000100712839 556655775 /nfs/dbraw/zinc/65/57/75/556655775.db2.gz XMVWGUNIZDVFBX-PXZDZVMLSA-N 1 2 434.496 4.009 50 10 IICALO CCOC(=O)[C@H]1CCC[N@H+]([C@@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)C1 ZINC000100712839 556655778 /nfs/dbraw/zinc/65/57/78/556655778.db2.gz XMVWGUNIZDVFBX-PXZDZVMLSA-N 1 2 434.496 4.009 50 10 IICALO Cc1oc2ccc(O)c(C[NH+]3CCN(C)CC3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000019794016 563022992 /nfs/dbraw/zinc/02/29/92/563022992.db2.gz SBTCWIIEIIEGOT-UHFFFAOYSA-N 1 2 447.457 4.465 50 10 IICALO COc1ccc(N2CC[NH+]([C@H](c3cccc(C)c3)C3Sc4nc(C)nn4C3=O)CC2)cc1 ZINC000022627305 524432955 /nfs/dbraw/zinc/43/29/55/524432955.db2.gz QKNNKSIJQCZOCL-OAQYLSRUSA-N 1 2 449.580 4.033 50 10 IICALO O=C(Nc1nc2ccccc2n1CC[NH+]1CCOCC1)Nc1ccc(Cl)c(Cl)c1 ZINC000012649016 527515138 /nfs/dbraw/zinc/51/51/38/527515138.db2.gz HBXQQHMZNNGSGY-UHFFFAOYSA-N 1 2 434.327 4.319 50 10 IICALO Cn1c(=S)n(C[N@H+](C)Cc2ccc(N3CCOCC3)cc2)nc1-c1ccc(Cl)cc1 ZINC000016878661 556647918 /nfs/dbraw/zinc/64/79/18/556647918.db2.gz XCWNFYSHQWLWKO-UHFFFAOYSA-N 1 2 444.004 4.198 50 10 IICALO Cn1c(=S)n(C[N@@H+](C)Cc2ccc(N3CCOCC3)cc2)nc1-c1ccc(Cl)cc1 ZINC000016878661 556647922 /nfs/dbraw/zinc/64/79/22/556647922.db2.gz XCWNFYSHQWLWKO-UHFFFAOYSA-N 1 2 444.004 4.198 50 10 IICALO CCOC(=O)[C@@H]1CCC[N@@H+]([C@@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)C1 ZINC000100712836 556655983 /nfs/dbraw/zinc/65/59/83/556655983.db2.gz XMVWGUNIZDVFBX-AZSHUNQPSA-N 1 2 434.496 4.009 50 10 IICALO CCOC(=O)[C@@H]1CCC[N@H+]([C@@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)C1 ZINC000100712836 556655986 /nfs/dbraw/zinc/65/59/86/556655986.db2.gz XMVWGUNIZDVFBX-AZSHUNQPSA-N 1 2 434.496 4.009 50 10 IICALO COc1ccc(N2CC[NH+](CC(=O)N3c4ccccc4CCc4ccccc43)CC2)cc1 ZINC000054172784 556729263 /nfs/dbraw/zinc/72/92/63/556729263.db2.gz GHJPBNOMQAQPEN-UHFFFAOYSA-N 1 2 427.548 4.281 50 10 IICALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)N5CCCCC5)cc43)CC2)cc1 ZINC000065002071 556830650 /nfs/dbraw/zinc/83/06/50/556830650.db2.gz JKDJKSXMIPHUTC-UHFFFAOYSA-N 1 2 430.552 4.196 50 10 IICALO Oc1c([C@H](c2ccccn2)[NH+]2CCN(c3ccccn3)CC2)cc(Cl)c2cccnc12 ZINC000020192799 569355789 /nfs/dbraw/zinc/35/57/89/569355789.db2.gz IDQVGMPCYJZAHV-HSZRJFAPSA-N 1 2 431.927 4.295 50 10 IICALO CCC(NCCCn1cc[nH+]c1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000008694833 569470129 /nfs/dbraw/zinc/47/01/29/569470129.db2.gz BBPBHEXIFQRXET-DTQAZKPQSA-N 1 2 448.474 4.102 50 10 IICALO Oc1c([C@@H](c2ccccn2)[NH+]2CCN(c3ccccn3)CC2)cc(Cl)c2cccnc12 ZINC000004450570 556296817 /nfs/dbraw/zinc/29/68/17/556296817.db2.gz IDQVGMPCYJZAHV-QHCPKHFHSA-N 1 2 431.927 4.295 50 10 IICALO O=C(c1coc2ccc(O)c(C[NH+]3CCN(Cc4cccnc4)CC3)c12)c1ccccc1 ZINC000252497632 569288064 /nfs/dbraw/zinc/28/80/64/569288064.db2.gz QLKAACWZSZZVHH-UHFFFAOYSA-N 1 2 427.504 4.082 50 10 IICALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCc4cccc(Cl)c4)co3)CC2)cc1 ZINC000056949984 569428519 /nfs/dbraw/zinc/42/85/19/569428519.db2.gz CIBVZQJMBKLAJC-UHFFFAOYSA-N 1 2 440.927 4.203 50 10 IICALO CCNc1cc(N2CCN(c3cccc[nH+]3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641881 535521754 /nfs/dbraw/zinc/52/17/54/535521754.db2.gz OFIGUBCMJWCESG-UHFFFAOYSA-N 1 2 425.492 4.193 50 10 IICALO CN1CCCc2cc([C@H](CNC(=O)c3ccc4ccccc4c3)[NH+]3CCOCC3)ccc21 ZINC000013008358 536397593 /nfs/dbraw/zinc/39/75/93/536397593.db2.gz BIVAUHQYASWDJL-SANMLTNESA-N 1 2 429.564 4.026 50 10 IICALO CCOC(=O)c1c(C)oc2c1c(C[NH+]1CCN(C(=O)OCC)CC1)c(O)c1ccccc21 ZINC000019901762 556942076 /nfs/dbraw/zinc/94/20/76/556942076.db2.gz ATHDXGIEWLVIJY-UHFFFAOYSA-N 1 2 440.496 4.051 50 10 IICALO CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C1=O ZINC000008396016 569463238 /nfs/dbraw/zinc/46/32/38/569463238.db2.gz LCFYVNGMIUSPIA-UOEVCUDDSA-N 1 2 441.553 4.148 50 10 IICALO CCOc1ccc2ccccc2c1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCOCC1 ZINC000022664764 521297052 /nfs/dbraw/zinc/29/70/52/521297052.db2.gz MWXIZNVJLIHFSW-DEOSSOPVSA-N 1 2 447.579 4.108 50 10 IICALO CN1CCc2cc([C@H](CNC(=O)c3ccc(-c4ccccc4)cc3)[NH+]3CCOCC3)ccc21 ZINC000022733503 523999531 /nfs/dbraw/zinc/99/95/31/523999531.db2.gz ZMRWNHWTYSXNOR-MHZLTWQESA-N 1 2 441.575 4.149 50 10 IICALO COc1cccc2cc(-c3cc(=O)oc4c3ccc(O)c4C[NH+]3CCCCC3)c(=O)oc21 ZINC000011865128 556665039 /nfs/dbraw/zinc/66/50/39/556665039.db2.gz MZSYBLIOFZAAGT-UHFFFAOYSA-N 1 2 433.460 4.267 50 10 IICALO COc1ccc2c3c(n(Cc4[nH]c5ccccc5[nH+]4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604404210 557246909 /nfs/dbraw/zinc/24/69/09/557246909.db2.gz LKIIZTSBRIZGKT-UHFFFAOYSA-N 1 2 437.455 4.155 50 10 biogenic IICALO CCOc1ccc2ccccc2c1C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCOCC1 ZINC000022664759 521296358 /nfs/dbraw/zinc/29/63/58/521296358.db2.gz MWXIZNVJLIHFSW-XMMPIXPASA-N 1 2 447.579 4.108 50 10 IICALO CSc1ccc(C[N@H+](C)Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)cc1 ZINC000032751489 556313510 /nfs/dbraw/zinc/31/35/10/556313510.db2.gz VPNACAAMLRGGSU-UHFFFAOYSA-N 1 2 436.577 4.372 50 10 IICALO CSc1ccc(C[N@@H+](C)Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)cc1 ZINC000032751489 556313515 /nfs/dbraw/zinc/31/35/15/556313515.db2.gz VPNACAAMLRGGSU-UHFFFAOYSA-N 1 2 436.577 4.372 50 10 IICALO COc1cccc2c(O)c([C@@H](c3cc(OC)c(OC)c(OC)c3)[NH+]3CCOCC3)ccc12 ZINC000013682076 556557468 /nfs/dbraw/zinc/55/74/68/556557468.db2.gz SSFIEIOTSKJDQZ-HSZRJFAPSA-N 1 2 439.508 4.001 50 10 IICALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)NCCC(C)C)cc43)CC2)cc1 ZINC000065002003 556830617 /nfs/dbraw/zinc/83/06/17/556830617.db2.gz GUFILXDAERLICQ-UHFFFAOYSA-N 1 2 432.568 4.346 50 10 IICALO COc1ccc(N2CC[NH+]([C@@H](C)C(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000057548207 569439594 /nfs/dbraw/zinc/43/95/94/569439594.db2.gz FKHKPNMJLYAPMX-NRFANRHFSA-N 1 2 429.564 4.112 50 10 IICALO COc1ccc(N2CC[NH+]([C@@H](c3ccc(C)cc3)C3Sc4nc(C)nn4C3=O)CC2)cc1 ZINC000023156904 524434269 /nfs/dbraw/zinc/43/42/69/524434269.db2.gz GSRWXJBSQSCZDM-NRFANRHFSA-N 1 2 449.580 4.033 50 10 IICALO Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000008744431 132292753 /nfs/dbraw/zinc/29/27/53/132292753.db2.gz HFALODXCRSOKPJ-HZHRSRAPSA-N 1 2 442.519 4.339 50 10 IICALO COc1ccc(N2CCN(c3ncc4c(n3)CC[N@@H+](Cc3ccc(Cl)cc3)C4)CC2)cc1 ZINC000021640147 524439170 /nfs/dbraw/zinc/43/91/70/524439170.db2.gz WTSJAMKRBUNXAD-UHFFFAOYSA-N 1 2 449.986 4.024 50 10 IICALO COc1ccc(N2CCN(c3ncc4c(n3)CC[N@H+](Cc3ccc(Cl)cc3)C4)CC2)cc1 ZINC000021640147 524439176 /nfs/dbraw/zinc/43/91/76/524439176.db2.gz WTSJAMKRBUNXAD-UHFFFAOYSA-N 1 2 449.986 4.024 50 10 IICALO COc1ccc(N2CCN(C(=O)C[NH+](Cc3cccs3)Cc3cccs3)CC2)cc1 ZINC000010056681 536681236 /nfs/dbraw/zinc/68/12/36/536681236.db2.gz IDUWQUOMOFXNKF-UHFFFAOYSA-N 1 2 441.622 4.169 50 10 IICALO CCOc1ccc(C[N@H+](C)Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)cc1 ZINC000032751330 556313021 /nfs/dbraw/zinc/31/30/21/556313021.db2.gz ZDCMMDMFMPIQEW-UHFFFAOYSA-N 1 2 434.536 4.049 50 10 IICALO CCOc1ccc(C[N@@H+](C)Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)cc1 ZINC000032751330 556313024 /nfs/dbraw/zinc/31/30/24/556313024.db2.gz ZDCMMDMFMPIQEW-UHFFFAOYSA-N 1 2 434.536 4.049 50 10 IICALO CC(NCCSCc1[nH]c[nH+]c1C)=C1C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000013182255 556498621 /nfs/dbraw/zinc/49/86/21/556498621.db2.gz IGZPPYRJOGIPII-PYCFMQQDSA-N 1 2 431.565 4.266 50 10 IICALO Oc1c(Br)cc(Br)cc1C[NH+]1CCN(c2ccccc2F)CC1 ZINC000016662965 556621296 /nfs/dbraw/zinc/62/12/96/556621296.db2.gz KTMRLHXVKTZQDB-UHFFFAOYSA-N 1 2 444.142 4.379 50 10 IICALO C[N@@H+](Cc1ccc(N2CCOCC2)cc1)Cc1nc(=O)c2cc(-c3ccccc3)sc2[nH]1 ZINC000023936259 557126539 /nfs/dbraw/zinc/12/65/39/557126539.db2.gz UOELUFKZTJLWMP-UHFFFAOYSA-N 1 2 446.576 4.120 50 10 IICALO C[N@H+](Cc1ccc(N2CCOCC2)cc1)Cc1nc(=O)c2cc(-c3ccccc3)sc2[nH]1 ZINC000023936259 557126542 /nfs/dbraw/zinc/12/65/42/557126542.db2.gz UOELUFKZTJLWMP-UHFFFAOYSA-N 1 2 446.576 4.120 50 10 IICALO CCc1cc2c(C)cc(=O)oc2c(C[NH+]2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1O ZINC000013062037 132343816 /nfs/dbraw/zinc/34/38/16/132343816.db2.gz IJBKDTAUGNOIAR-UHFFFAOYSA-N 1 2 447.457 4.105 50 10 IICALO COc1ccc(N2CCN(c3ncc4c(n3)CC[N@@H+](Cc3ccccc3Cl)C4)CC2)cc1 ZINC000021640159 524438750 /nfs/dbraw/zinc/43/87/50/524438750.db2.gz HJSXSMLXROODTL-UHFFFAOYSA-N 1 2 449.986 4.024 50 10 IICALO COc1ccc(N2CCN(c3ncc4c(n3)CC[N@H+](Cc3ccccc3Cl)C4)CC2)cc1 ZINC000021640159 524438761 /nfs/dbraw/zinc/43/87/61/524438761.db2.gz HJSXSMLXROODTL-UHFFFAOYSA-N 1 2 449.986 4.024 50 10 IICALO COc1cc([N+](=O)[O-])cc(C[N@@H+]2CCCn3cccc3[C@@H]2c2cccc([N+](=O)[O-])c2)c1O ZINC000036347330 569081338 /nfs/dbraw/zinc/08/13/38/569081338.db2.gz JZUOARFVPGQWJH-NRFANRHFSA-N 1 2 438.440 4.014 50 10 IICALO COc1cc([N+](=O)[O-])cc(C[N@H+]2CCCn3cccc3[C@@H]2c2cccc([N+](=O)[O-])c2)c1O ZINC000036347330 569081339 /nfs/dbraw/zinc/08/13/39/569081339.db2.gz JZUOARFVPGQWJH-NRFANRHFSA-N 1 2 438.440 4.014 50 10 IICALO CC(C)(C)OC(=O)N1CC[NH+](Cc2c3c(C(=O)c4ccco4)coc3ccc2O)CC1 ZINC000218046269 569456103 /nfs/dbraw/zinc/45/61/03/569456103.db2.gz ACFQTYKEPZAXKI-UHFFFAOYSA-N 1 2 426.469 4.015 50 10 biogenic IICALO COc1ccc(N2CCN(c3[nH+]c4ccccc4n3CC(=O)c3ccccc3)CC2)cc1 ZINC000003399115 536702437 /nfs/dbraw/zinc/70/24/37/536702437.db2.gz ZOAFZBYTZLLJRI-UHFFFAOYSA-N 1 2 426.520 4.254 50 10 IICALO O=C(c1ccsc1)c1coc2ccc(O)c(C[NH+]3CCN(Cc4cccnc4)CC3)c21 ZINC000253413794 568903292 /nfs/dbraw/zinc/90/32/92/568903292.db2.gz VRJUAVYFIANTQC-UHFFFAOYSA-N 1 2 433.533 4.144 50 10 IICALO COc1cc([N+](=O)[O-])cc(C[N@@H+]2CCCn3cccc3[C@H]2c2cccc([N+](=O)[O-])c2)c1O ZINC000036347331 569081365 /nfs/dbraw/zinc/08/13/65/569081365.db2.gz JZUOARFVPGQWJH-OAQYLSRUSA-N 1 2 438.440 4.014 50 10 IICALO COc1cc([N+](=O)[O-])cc(C[N@H+]2CCCn3cccc3[C@H]2c2cccc([N+](=O)[O-])c2)c1O ZINC000036347331 569081366 /nfs/dbraw/zinc/08/13/66/569081366.db2.gz JZUOARFVPGQWJH-OAQYLSRUSA-N 1 2 438.440 4.014 50 10 IICALO Cc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000001006048 555601048 /nfs/dbraw/zinc/60/10/48/555601048.db2.gz KLTIEFBWOBEBKF-UDWIEESQSA-N 1 2 441.553 4.148 50 10 IICALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc4ccccc43)C2=O)cc1 ZINC000018062735 557234709 /nfs/dbraw/zinc/23/47/09/557234709.db2.gz OQYZHPHYUOCPAN-LTGZKZEYSA-N 1 2 428.492 4.265 50 10 IICALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)OCc3ccccc3)c3ccco3)CC2)cc1 ZINC000056946280 563142920 /nfs/dbraw/zinc/14/29/20/563142920.db2.gz UKRVAPHXMPOASZ-QHCPKHFHSA-N 1 2 435.524 4.078 50 10 IICALO CN1CCCc2cc([C@@H](CNC(=O)c3ccc(C(C)(C)C)cc3)[NH+]3CCOCC3)ccc21 ZINC000016838364 569162787 /nfs/dbraw/zinc/16/27/87/569162787.db2.gz VLMADMCEKFSGNV-RUZDIDTESA-N 1 2 435.612 4.170 50 10 IICALO COc1ccc(N2CCN(c3c(C(=O)N4CCCCC4)c[nH+]c4ccc(F)cc43)CC2)cc1 ZINC000067288159 569467427 /nfs/dbraw/zinc/46/74/27/569467427.db2.gz RSTKWJBEZOGQFD-UHFFFAOYSA-N 1 2 448.542 4.335 50 10 IICALO CCN(CC)c1ccc(/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000012654235 520882076 /nfs/dbraw/zinc/88/20/76/520882076.db2.gz RAMAIAWJSLEKAH-NKFKGCMQSA-N 1 2 434.609 4.321 50 10 IICALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000009355095 569525184 /nfs/dbraw/zinc/52/51/84/569525184.db2.gz SWZWHLBRLNYVTB-QGOAFFKASA-N 1 2 446.429 4.130 50 10 IICALO CC(NCCCn1cc[nH+]c1)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000013284773 556501748 /nfs/dbraw/zinc/50/17/48/556501748.db2.gz HXDRKJHNSIWPDI-FXBPSFAMSA-N 1 2 442.548 4.198 50 10 IICALO Oc1c(Br)cc(Br)cc1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000019634424 563022812 /nfs/dbraw/zinc/02/28/12/563022812.db2.gz CNAPXSVYNCJBGH-UHFFFAOYSA-N 1 2 440.179 4.235 50 10 IICALO Cc1oc2ccc(O)c(C[NH+]3CCN(C)CC3)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000019794022 563023003 /nfs/dbraw/zinc/02/30/03/563023003.db2.gz XDQRGNXJRAWSSL-UHFFFAOYSA-N 1 2 427.932 4.408 50 10 IICALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)OCc3ccccc3)c3ccco3)CC2)cc1 ZINC000056946283 563142890 /nfs/dbraw/zinc/14/28/90/563142890.db2.gz UKRVAPHXMPOASZ-HSZRJFAPSA-N 1 2 435.524 4.078 50 10 IICALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccc(Cl)cc3)c3ccco3)CC2)cc1 ZINC000056946206 569428164 /nfs/dbraw/zinc/42/81/64/569428164.db2.gz IJNWOJZBCXTBIC-QFIPXVFZSA-N 1 2 439.943 4.235 50 10 IICALO Oc1c(Br)cc(Br)cc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000016663092 556621198 /nfs/dbraw/zinc/62/11/98/556621198.db2.gz FJTWQAZAZSEDAP-UHFFFAOYSA-N 1 2 426.152 4.239 50 10 IICALO CCc1cc2c(C)cc(=O)oc2c(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)c1O ZINC000022918392 523845589 /nfs/dbraw/zinc/84/55/89/523845589.db2.gz LTWWAZDOXVDRPW-UHFFFAOYSA-N 1 2 426.944 4.341 50 10 IICALO CN1CCCc2cc([C@H](CNC(=O)c3cccc4ccccc43)[NH+]3CCOCC3)ccc21 ZINC000013008345 536397327 /nfs/dbraw/zinc/39/73/27/536397327.db2.gz CIGLIOJXTZYWOH-SANMLTNESA-N 1 2 429.564 4.026 50 10 IICALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCc4ccccc4Cl)co3)CC2)cc1 ZINC000056949972 569428491 /nfs/dbraw/zinc/42/84/91/569428491.db2.gz BUSGCCIXPMQPKQ-UHFFFAOYSA-N 1 2 440.927 4.203 50 10 IICALO C[NH+](C)Cc1c(O)ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc21 ZINC000002129122 569184306 /nfs/dbraw/zinc/18/43/06/569184306.db2.gz YINFMRAMOMNGQI-UHFFFAOYSA-N 1 2 442.265 4.096 50 10 biogenic IICALO COc1ccc(N2CC[NH+]([C@H](C)C(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000057548212 569439589 /nfs/dbraw/zinc/43/95/89/569439589.db2.gz FKHKPNMJLYAPMX-OAQYLSRUSA-N 1 2 429.564 4.112 50 10 IICALO Cc1ccccc1NC(=O)c1cc2ccccc2c(C[NH+]2CCC3(CC2)OCCO3)c1O ZINC000012914014 525262860 /nfs/dbraw/zinc/26/28/60/525262860.db2.gz FAHKUMRHJNQSRJ-UHFFFAOYSA-N 1 2 432.520 4.445 50 10 IICALO CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C1=O ZINC000000981160 555593643 /nfs/dbraw/zinc/59/36/43/555593643.db2.gz LCFYVNGMIUSPIA-FPXKJXHESA-N 1 2 441.553 4.148 50 10 IICALO O=C1/C(=C/c2ccc(-c3ccccc3F)o2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000014680264 556432204 /nfs/dbraw/zinc/43/22/04/556432204.db2.gz MKQRKPVVNYLVOL-RGEXLXHISA-N 1 2 432.542 4.009 50 10 IICALO C[N@H+](Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)Cc1ccc(N2CCOCC2)cc1 ZINC000032900931 556535021 /nfs/dbraw/zinc/53/50/21/556535021.db2.gz IMKZXOPYBWKPFB-UHFFFAOYSA-N 1 2 432.446 4.224 50 10 IICALO C[N@@H+](Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)Cc1ccc(N2CCOCC2)cc1 ZINC000032900931 556535025 /nfs/dbraw/zinc/53/50/25/556535025.db2.gz IMKZXOPYBWKPFB-UHFFFAOYSA-N 1 2 432.446 4.224 50 10 IICALO CCOC(=O)C1CC[NH+]([C@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000020192769 556996592 /nfs/dbraw/zinc/99/65/92/556996592.db2.gz MDUCLGVZHOAMGA-NRFANRHFSA-N 1 2 425.916 4.353 50 10 IICALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1ccc(Br)cc1 ZINC000019841896 556929811 /nfs/dbraw/zinc/92/98/11/556929811.db2.gz XJDJAWDHHBPHEM-RGEXLXHISA-N 1 2 442.382 4.237 50 10 IICALO Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000008914260 132298064 /nfs/dbraw/zinc/29/80/64/132298064.db2.gz HYXPAUWATJGMRN-HYARGMPZSA-N 1 2 446.482 4.170 50 10 IICALO CCc1[nH+]c2ccccc2n1CC(=O)OCC(=O)c1cc(C)n(-c2ccc(OC)cc2)c1C ZINC000013129488 556479193 /nfs/dbraw/zinc/47/91/93/556479193.db2.gz SURROIMFIMRKLB-UHFFFAOYSA-N 1 2 445.519 4.441 50 10 IICALO COc1cccc(N2CC[NH+](Cc3c4c(C(=O)c5ccco5)coc4ccc3O)CC2)c1 ZINC000253413643 569265955 /nfs/dbraw/zinc/26/59/55/569265955.db2.gz VHPWSYBRBBUOGJ-UHFFFAOYSA-N 1 2 432.476 4.293 50 10 biogenic IICALO COc1ccc(-c2cc(=O)oc3c2ccc(O)c3C[NH2+]Cc2ccc(OC)c(OC)c2)cc1 ZINC000008769841 569475071 /nfs/dbraw/zinc/47/50/71/569475071.db2.gz SBEADWVAHJCXII-UHFFFAOYSA-N 1 2 447.487 4.481 50 10 biogenic IICALO CN(C)c1ccc([C@H](CNC(=O)c2ccc(-c3ccccc3)cc2)[NH+]2CCOCC2)cc1 ZINC000022664851 522246717 /nfs/dbraw/zinc/24/67/17/522246717.db2.gz HTDXFNDEPHFQOJ-SANMLTNESA-N 1 2 429.564 4.223 50 10 IICALO C[C@H]1CCc2c(cc(-c3ccccc3)n2-c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)C1 ZINC000020489486 524435607 /nfs/dbraw/zinc/43/56/07/524435607.db2.gz DTRZWAFCYNDTOF-NRFANRHFSA-N 1 2 443.591 4.331 50 10 IICALO COc1cccc(-n2c(C[N@@H+](C)Cc3ccc(OC)cc3O)nnc2SCC(C)C)c1 ZINC000012246805 525746832 /nfs/dbraw/zinc/74/68/32/525746832.db2.gz CBCLTOMJESDOJO-UHFFFAOYSA-N 1 2 442.585 4.370 50 10 IICALO COc1cccc(-n2c(C[N@H+](C)Cc3ccc(OC)cc3O)nnc2SCC(C)C)c1 ZINC000012246805 525746846 /nfs/dbraw/zinc/74/68/46/525746846.db2.gz CBCLTOMJESDOJO-UHFFFAOYSA-N 1 2 442.585 4.370 50 10 IICALO O=C1/C(=C\c2ccc(-c3ccccc3F)o2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000023114835 526946764 /nfs/dbraw/zinc/94/67/64/526946764.db2.gz MKQRKPVVNYLVOL-XMHGGMMESA-N 1 2 432.542 4.009 50 10 IICALO C[N@H+](Cc1ccc(Cl)s1)Cc1c(O)c(C(=O)N2CCOCC2)cc2ccccc21 ZINC000058157563 556763033 /nfs/dbraw/zinc/76/30/33/556763033.db2.gz JHHNURIXPMCARP-UHFFFAOYSA-N 1 2 430.957 4.365 50 10 IICALO C[N@@H+](Cc1ccc(Cl)s1)Cc1c(O)c(C(=O)N2CCOCC2)cc2ccccc21 ZINC000058157563 556763035 /nfs/dbraw/zinc/76/30/35/556763035.db2.gz JHHNURIXPMCARP-UHFFFAOYSA-N 1 2 430.957 4.365 50 10 IICALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccc(Cl)cc3)c3ccco3)CC2)cc1 ZINC000056946207 569428198 /nfs/dbraw/zinc/42/81/98/569428198.db2.gz IJNWOJZBCXTBIC-JOCHJYFZSA-N 1 2 439.943 4.235 50 10 IICALO CCC(NCCc1c[nH]c[nH+]1)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000100432862 557261341 /nfs/dbraw/zinc/26/13/41/557261341.db2.gz VUXVRWYWLUCPJO-UZYVYHOESA-N 1 2 442.548 4.267 50 10 IICALO CCC(NCCc1c[nH+]c[nH]1)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000100432862 557261344 /nfs/dbraw/zinc/26/13/44/557261344.db2.gz VUXVRWYWLUCPJO-UZYVYHOESA-N 1 2 442.548 4.267 50 10 IICALO C[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cl)cc(Br)c2O)N3)C1 ZINC000001307899 568779261 /nfs/dbraw/zinc/77/92/61/568779261.db2.gz STJKRVRIJJCINT-CQSZACIVSA-N 1 2 428.739 4.286 50 10 IICALO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cl)cc(Br)c2O)N3)C1 ZINC000001307899 568779260 /nfs/dbraw/zinc/77/92/60/568779260.db2.gz STJKRVRIJJCINT-CQSZACIVSA-N 1 2 428.739 4.286 50 10 IICALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3cccc(Cl)c3)c3ccco3)CC2)cc1 ZINC000056946158 569428168 /nfs/dbraw/zinc/42/81/68/569428168.db2.gz YZALBTXKHYOKKC-QFIPXVFZSA-N 1 2 439.943 4.235 50 10 IICALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC/C=C/c4ccccc4)co3)CC2)cc1 ZINC000056949765 569428332 /nfs/dbraw/zinc/42/83/32/569428332.db2.gz DVMLPYZYOKRJOE-VMPITWQZSA-N 1 2 432.520 4.063 50 10 IICALO CCOc1ccc(/C=C/C(=O)Nc2ccc3[nH+]c(N4CCOCC4)cc(C)c3c2)cc1OC ZINC000003649880 132267072 /nfs/dbraw/zinc/26/70/72/132267072.db2.gz RBSRLSNLDOCVBG-UXBLZVDNSA-N 1 2 447.535 4.439 50 10 IICALO O=C(NCC[NH+]1CCOCC1)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1 ZINC000020489473 526320839 /nfs/dbraw/zinc/32/08/39/526320839.db2.gz GLFDGJSSVHJMKA-UHFFFAOYSA-N 1 2 429.564 4.085 50 10 IICALO O=C1N=C(N2CC[NH+](Cc3ccc(F)cc3)CC2)S/C1=C/c1ccc(OC(F)F)cc1 ZINC000020607874 527044996 /nfs/dbraw/zinc/04/49/96/527044996.db2.gz IZRARXWSSDNCHD-CPNJWEJPSA-N 1 2 447.482 4.215 50 10 IICALO COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(C[NH+]4CCN(C)CC4)c32)cc1Cl ZINC000019794014 563022958 /nfs/dbraw/zinc/02/29/58/563022958.db2.gz NBCVZKRGGNFLRF-UHFFFAOYSA-N 1 2 443.931 4.109 50 10 IICALO CCC(=O)N1CCc2cc(-c3ccc(C(=O)NCCSCc4[nH]c[nH+]c4C)cc3)ccc21 ZINC000065026902 569090025 /nfs/dbraw/zinc/09/00/25/569090025.db2.gz RWDDYJZRHKDRCY-UHFFFAOYSA-N 1 2 448.592 4.347 50 10 IICALO CN1CCCc2cc([C@H](CNC(=O)c3ccc(C(C)(C)C)cc3)[NH+]3CCOCC3)ccc21 ZINC000016838366 569162752 /nfs/dbraw/zinc/16/27/52/569162752.db2.gz VLMADMCEKFSGNV-VWLOTQADSA-N 1 2 435.612 4.170 50 10 IICALO Cc1oc2ccc(O)c(C[NH+]3CCN(Cc4ccccc4)CC3)c2c1C(=O)NC1CCCC1 ZINC000019794044 569329421 /nfs/dbraw/zinc/32/94/21/569329421.db2.gz SHZVTFMFLSTVAW-UHFFFAOYSA-N 1 2 447.579 4.437 50 10 IICALO CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C1=O ZINC000008396015 569463234 /nfs/dbraw/zinc/46/32/34/569463234.db2.gz LCFYVNGMIUSPIA-RBYWHNRPSA-N 1 2 441.553 4.148 50 10 IICALO CN1CCc2cc([C@@H](CNC(=O)c3ccc(-c4ccccc4)cc3)[NH+]3CCOCC3)ccc21 ZINC000022733500 523998562 /nfs/dbraw/zinc/99/85/62/523998562.db2.gz ZMRWNHWTYSXNOR-HHHXNRCGSA-N 1 2 441.575 4.149 50 10 IICALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)NC5CCCC5)cc43)CC2)cc1 ZINC000035512248 524439145 /nfs/dbraw/zinc/43/91/45/524439145.db2.gz VCPXQZWDMTUGAR-UHFFFAOYSA-N 1 2 430.552 4.242 50 10 IICALO O=C(NCC[NH+]1CCOCC1)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1 ZINC000020902531 526320759 /nfs/dbraw/zinc/32/07/59/526320759.db2.gz NCSITOWUBGSRGN-UHFFFAOYSA-N 1 2 443.591 4.475 50 10 IICALO COc1ccc(N2CCN(c3[nH+]cnc4c3cnn4-c3ccc(C)c(Cl)c3)CC2)cc1 ZINC000008583095 536704015 /nfs/dbraw/zinc/70/40/15/536704015.db2.gz YNKKQUQAQLKYEX-UHFFFAOYSA-N 1 2 434.931 4.113 50 10 IICALO Cc1ccccc1CSc1nnc(C[N@@H+](C)Cc2ccccc2O)n1C[C@H]1CCCO1 ZINC000055073500 556733447 /nfs/dbraw/zinc/73/34/47/556733447.db2.gz GYIRHAQKVGHMAY-OAQYLSRUSA-N 1 2 438.597 4.395 50 10 IICALO Cc1ccccc1CSc1nnc(C[N@H+](C)Cc2ccccc2O)n1C[C@H]1CCCO1 ZINC000055073500 556733452 /nfs/dbraw/zinc/73/34/52/556733452.db2.gz GYIRHAQKVGHMAY-OAQYLSRUSA-N 1 2 438.597 4.395 50 10 IICALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCc4ccc(Cl)cc4)co3)CC2)cc1 ZINC000056949964 569428459 /nfs/dbraw/zinc/42/84/59/569428459.db2.gz JEANBLYHDIZLAG-UHFFFAOYSA-N 1 2 440.927 4.203 50 10 IICALO CCN(CC)c1ccc(/C=C2/SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000020057517 569332849 /nfs/dbraw/zinc/33/28/49/569332849.db2.gz RAMAIAWJSLEKAH-PTGBLXJZSA-N 1 2 434.609 4.321 50 10 IICALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)Nc3cccs3)c3ccco3)CC2)cc1 ZINC000038619886 569464900 /nfs/dbraw/zinc/46/49/00/569464900.db2.gz JGBADHDQEGKBFT-IBGZPJMESA-N 1 2 426.542 4.035 50 10 IICALO COc1ccc(N2CCN(c3ncc4c(n3)CC[N@@H+](Cc3cccc(Cl)c3)C4)CC2)cc1 ZINC000021640103 524437867 /nfs/dbraw/zinc/43/78/67/524437867.db2.gz UHIJPOOOPCAKNN-UHFFFAOYSA-N 1 2 449.986 4.024 50 10 IICALO COc1ccc(N2CCN(c3ncc4c(n3)CC[N@H+](Cc3cccc(Cl)c3)C4)CC2)cc1 ZINC000021640103 524437878 /nfs/dbraw/zinc/43/78/78/524437878.db2.gz UHIJPOOOPCAKNN-UHFFFAOYSA-N 1 2 449.986 4.024 50 10 IICALO CCOC(=O)[C@@H]1CCC[N@@H+]([C@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)C1 ZINC000245298150 569502517 /nfs/dbraw/zinc/50/25/17/569502517.db2.gz XMVWGUNIZDVFBX-MFQQMFPTSA-N 1 2 434.496 4.009 50 10 IICALO CCOC(=O)[C@@H]1CCC[N@H+]([C@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)C1 ZINC000245298150 569502518 /nfs/dbraw/zinc/50/25/18/569502518.db2.gz XMVWGUNIZDVFBX-MFQQMFPTSA-N 1 2 434.496 4.009 50 10 IICALO