smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1c2cc3c(cc2c(=O)n1CCCn1cc[nH+]c1)c(=O)n(CCCn1cc[nH+]c1)c3=O ZINC000001144598 555652396 /nfs/dbraw/zinc/65/23/96/555652396.db2.gz PXNADUDXUQLPJY-UHFFFAOYSA-N 2 2 432.440 0.486 50 0 ICAALP C[NH+](C)CCNC(=O)CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1 ZINC000004672381 556869790 /nfs/dbraw/zinc/86/97/90/556869790.db2.gz ZEFNKHRPWNIWRV-UHFFFAOYSA-N 2 2 427.640 0.825 50 0 ICAALP O=c1c2cc3c(=O)n(CCCc4[nH]cc[nH+]4)c(=O)c3cc2c(=O)n1CCCc1[nH]cc[nH+]1 ZINC000009287749 556272203 /nfs/dbraw/zinc/27/22/03/556272203.db2.gz DTDBIFMATIFWCT-UHFFFAOYSA-N 2 2 432.440 0.624 50 0 ICAALP c1ccc(C[NH+]2CCN(c3nc(N4CCOCC4)[nH+]c(N4CCOCC4)n3)CC2)cc1 ZINC000011025832 132337155 /nfs/dbraw/zinc/33/71/55/132337155.db2.gz WCYGLTDGBMDBMD-UHFFFAOYSA-N 2 2 425.537 0.867 50 0 ICAALP COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCC(C)(C)[NH+]2CCOCC2)cc1C ZINC000011874466 562979625 /nfs/dbraw/zinc/97/96/25/562979625.db2.gz KAPJWUPUHQXALV-IBGZPJMESA-N 2 2 432.565 0.921 50 0 ICAALP COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NCC(C)(C)[NH+]2CCOCC2)cc1C ZINC000011874466 562979623 /nfs/dbraw/zinc/97/96/23/562979623.db2.gz KAPJWUPUHQXALV-IBGZPJMESA-N 2 2 432.565 0.921 50 0 ICAALP COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)NCC(C)(C)[NH+]2CCOCC2)cc1C ZINC000011874467 562979658 /nfs/dbraw/zinc/97/96/58/562979658.db2.gz KAPJWUPUHQXALV-LJQANCHMSA-N 2 2 432.565 0.921 50 0 ICAALP COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NCC(C)(C)[NH+]2CCOCC2)cc1C ZINC000011874467 562979657 /nfs/dbraw/zinc/97/96/57/562979657.db2.gz KAPJWUPUHQXALV-LJQANCHMSA-N 2 2 432.565 0.921 50 0 ICAALP COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)CCC[NH+]2CCOCC2)cc1C ZINC000012440697 524033613 /nfs/dbraw/zinc/03/36/13/524033613.db2.gz FTDQCYMNAWCHKC-FQEVSTJZSA-N 2 2 432.565 0.875 50 0 ICAALP COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)CCC[NH+]2CCOCC2)cc1C ZINC000012440697 524033611 /nfs/dbraw/zinc/03/36/11/524033611.db2.gz FTDQCYMNAWCHKC-FQEVSTJZSA-N 2 2 432.565 0.875 50 0 ICAALP COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N(C)CCC[NH+]2CCOCC2)cc1C ZINC000012440699 524034948 /nfs/dbraw/zinc/03/49/48/524034948.db2.gz FTDQCYMNAWCHKC-HXUWFJFHSA-N 2 2 432.565 0.875 50 0 ICAALP COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N(C)CCC[NH+]2CCOCC2)cc1C ZINC000012440699 524034946 /nfs/dbraw/zinc/03/49/46/524034946.db2.gz FTDQCYMNAWCHKC-HXUWFJFHSA-N 2 2 432.565 0.875 50 0 ICAALP COC(=O)C1CC[NH+](C[C@@H](O)COc2ccc(C[NH+]3CCN(C(C)=O)CC3)cc2)CC1 ZINC000012572240 522915289 /nfs/dbraw/zinc/91/52/89/522915289.db2.gz MOQUTHXVCSBUMG-OAQYLSRUSA-N 2 2 433.549 0.975 50 0 ICAALP COC(=O)C1CC[NH+](C[C@H](O)COc2ccc(C[NH+]3CCN(C(C)=O)CC3)cc2)CC1 ZINC000012572248 522915030 /nfs/dbraw/zinc/91/50/30/522915030.db2.gz MOQUTHXVCSBUMG-NRFANRHFSA-N 2 2 433.549 0.975 50 0 ICAALP COc1ccccc1-n1cc(C[N@H+]2CCN3C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]3C2)cn1 ZINC000014540125 556425231 /nfs/dbraw/zinc/42/52/31/556425231.db2.gz PNVAIXNMPPVFEE-PKOBYXMFSA-N 2 2 426.521 0.521 50 0 ICAALP COc1ccccc1-n1cc(C[N@@H+]2CCN3C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]3C2)cn1 ZINC000014540125 556425228 /nfs/dbraw/zinc/42/52/28/556425228.db2.gz PNVAIXNMPPVFEE-PKOBYXMFSA-N 2 2 426.521 0.521 50 0 ICAALP C[NH+]1CCN(c2ccc3nnc(CCC(=O)N4CCN(c5cccc[nH+]5)CC4)n3n2)CC1 ZINC000015678761 568805416 /nfs/dbraw/zinc/80/54/16/568805416.db2.gz VHWXHRJAQQJOGH-UHFFFAOYSA-N 2 2 435.536 0.553 50 0 ICAALP COC(=O)c1cc(S(=O)(=O)N(CCC[NH+]2CCOCC2)C2CC[NH+](C)CC2)cn1C ZINC000015731748 568814660 /nfs/dbraw/zinc/81/46/60/568814660.db2.gz DGADPKLTZKFVSF-UHFFFAOYSA-N 2 2 442.582 0.619 50 0 ICAALP COc1cc(C[NH+]2CCN(CC(=O)N(C)C)CC2)ccc1OC[C@@H](O)C[N@@H+](C)C(C)C ZINC000019536682 556794072 /nfs/dbraw/zinc/79/40/72/556794072.db2.gz OUBVKLXNCILRNR-FQEVSTJZSA-N 2 2 436.597 0.981 50 0 ICAALP COc1cc(C[NH+]2CCN(CC(=O)N(C)C)CC2)ccc1OC[C@@H](O)C[N@H+](C)C(C)C ZINC000019536682 556794069 /nfs/dbraw/zinc/79/40/69/556794069.db2.gz OUBVKLXNCILRNR-FQEVSTJZSA-N 2 2 436.597 0.981 50 0 ICAALP COc1cc(CN2CC[NH+](CC(=O)N(C)C)CC2)ccc1OC[C@@H](O)C[N@@H+](C)C(C)C ZINC000019536682 556794068 /nfs/dbraw/zinc/79/40/68/556794068.db2.gz OUBVKLXNCILRNR-FQEVSTJZSA-N 2 2 436.597 0.981 50 0 ICAALP COc1cc(CN2CC[NH+](CC(=O)N(C)C)CC2)ccc1OC[C@@H](O)C[N@H+](C)C(C)C ZINC000019536682 556794066 /nfs/dbraw/zinc/79/40/66/556794066.db2.gz OUBVKLXNCILRNR-FQEVSTJZSA-N 2 2 436.597 0.981 50 0 ICAALP COc1cc(C[NH+]2CCN(CC(=O)N(C)C)CC2)ccc1OC[C@H](O)C[N@@H+](C)C(C)C ZINC000019536684 556794123 /nfs/dbraw/zinc/79/41/23/556794123.db2.gz OUBVKLXNCILRNR-HXUWFJFHSA-N 2 2 436.597 0.981 50 0 ICAALP COc1cc(C[NH+]2CCN(CC(=O)N(C)C)CC2)ccc1OC[C@H](O)C[N@H+](C)C(C)C ZINC000019536684 556794120 /nfs/dbraw/zinc/79/41/20/556794120.db2.gz OUBVKLXNCILRNR-HXUWFJFHSA-N 2 2 436.597 0.981 50 0 ICAALP COc1cc(CN2CC[NH+](CC(=O)N(C)C)CC2)ccc1OC[C@H](O)C[N@@H+](C)C(C)C ZINC000019536684 556794119 /nfs/dbraw/zinc/79/41/19/556794119.db2.gz OUBVKLXNCILRNR-HXUWFJFHSA-N 2 2 436.597 0.981 50 0 ICAALP COc1cc(CN2CC[NH+](CC(=O)N(C)C)CC2)ccc1OC[C@H](O)C[N@H+](C)C(C)C ZINC000019536684 556794116 /nfs/dbraw/zinc/79/41/16/556794116.db2.gz OUBVKLXNCILRNR-HXUWFJFHSA-N 2 2 436.597 0.981 50 0 ICAALP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[NH+]3CCN(C(C)=O)CC3)cc2OC)CC1 ZINC000020208458 556998172 /nfs/dbraw/zinc/99/81/72/556998172.db2.gz CTQQCHLATHLXMP-OAQYLSRUSA-N 2 2 434.581 0.737 50 0 ICAALP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[NH+]3CCN(C(C)=O)CC3)cc2OC)CC1 ZINC000020208462 556998234 /nfs/dbraw/zinc/99/82/34/556998234.db2.gz CTQQCHLATHLXMP-NRFANRHFSA-N 2 2 434.581 0.737 50 0 ICAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[NH2+]CCN3CCCC3=O)cc2OC)CC1 ZINC000020449216 521684643 /nfs/dbraw/zinc/68/46/43/521684643.db2.gz MWXSWRPFFHETTF-HXUWFJFHSA-N 2 2 434.581 0.784 50 0 ICAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[NH2+]CCN3CCCC3=O)cc2OC)CC1 ZINC000020449218 521687264 /nfs/dbraw/zinc/68/72/64/521687264.db2.gz MWXSWRPFFHETTF-FQEVSTJZSA-N 2 2 434.581 0.784 50 0 ICAALP COC(=O)C1CC[NH+](C[C@@H](O)COc2cccc(C[NH+]3CCN(CCO)CC3)c2)CC1 ZINC000020452926 522917591 /nfs/dbraw/zinc/91/75/91/522917591.db2.gz XHFYDRJFRFMLKE-OAQYLSRUSA-N 2 2 435.565 0.421 50 0 ICAALP COC(=O)C1CC[NH+](C[C@H](O)COc2cccc(C[NH+]3CCN(CCO)CC3)c2)CC1 ZINC000020452928 522917059 /nfs/dbraw/zinc/91/70/59/522917059.db2.gz XHFYDRJFRFMLKE-NRFANRHFSA-N 2 2 435.565 0.421 50 0 ICAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[NH2+]CCN3CCOC3=O)cc2OC)CC1 ZINC000020539271 521684914 /nfs/dbraw/zinc/68/49/14/521684914.db2.gz SZTBYPBCLJVZJQ-LJQANCHMSA-N 2 2 436.553 0.614 50 0 ICAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[NH2+]CCN3CCOC3=O)cc2OC)CC1 ZINC000020539274 521686477 /nfs/dbraw/zinc/68/64/77/521686477.db2.gz SZTBYPBCLJVZJQ-IBGZPJMESA-N 2 2 436.553 0.614 50 0 ICAALP COc1ccc(C[NH2+]CCN2CCCCC2=O)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000020539934 524070571 /nfs/dbraw/zinc/07/05/71/524070571.db2.gz LOJKWBBWCUNVCZ-FQEVSTJZSA-N 2 2 434.581 0.784 50 0 ICAALP COc1ccc(C[NH2+]CCN2CCCCC2=O)c(OC[C@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000020539937 524070313 /nfs/dbraw/zinc/07/03/13/524070313.db2.gz LOJKWBBWCUNVCZ-HXUWFJFHSA-N 2 2 434.581 0.784 50 0 ICAALP O=C(CCN(CCC[NH+]1CCOCC1)S(=O)(=O)c1cccs1)N1CC[NH2+]CC1 ZINC000021534230 526473754 /nfs/dbraw/zinc/47/37/54/526473754.db2.gz MPNJFBXKKLXCIZ-UHFFFAOYSA-N 2 2 430.596 0.283 50 0 ICAALP Cc1cc(SCC(=O)N2CC[NH+](C)CC2)nc(SCC(=O)N2CC[NH+](C)CC2)n1 ZINC000023230235 557119205 /nfs/dbraw/zinc/11/92/05/557119205.db2.gz NEALDHRJMVCKSG-UHFFFAOYSA-N 2 2 438.623 0.517 50 0 ICAALP CCOc1ccc(C(=O)N(CCC[NH+]2CCN(C)CC2)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000035421997 520893245 /nfs/dbraw/zinc/89/32/45/520893245.db2.gz BGJPENKCIMHCAZ-UHFFFAOYSA-N 2 2 445.608 0.987 50 0 ICAALP COc1ccc(C(=O)N(CCC[NH+]2CCN(C)CC2)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000035422000 523613941 /nfs/dbraw/zinc/61/39/41/523613941.db2.gz JCVIEOZPLZFARI-UHFFFAOYSA-N 2 2 431.581 0.597 50 0 ICAALP Cc1cnc(C(=O)N(CCC[NH+]2CCOCC2)CCC(=O)NCC[NH+]2CCCCC2)cn1 ZINC000035819110 525967166 /nfs/dbraw/zinc/96/71/66/525967166.db2.gz XOPQRJXBZYMOPG-UHFFFAOYSA-N 2 2 446.596 0.942 50 0 ICAALP Cc1ccc(S(=O)(=O)N(CCC[NH+]2CCOCC2)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000045944203 557552767 /nfs/dbraw/zinc/55/27/67/557552767.db2.gz REMZBOLBDVSYHE-UHFFFAOYSA-N 2 2 438.594 0.530 50 0 ICAALP Cc1ccccc1C(=O)N(CCC[NH+]1CCOCC1)CCS(=O)(=O)N1CC[NH2+]CC1 ZINC000046140826 556691697 /nfs/dbraw/zinc/69/16/97/556691697.db2.gz PBVKRVJPRUVNEO-UHFFFAOYSA-N 2 2 438.594 0.395 50 0 ICAALP Cc1cccc(C(=O)N(CCC[NH+]2CCOCC2)CCS(=O)(=O)N2CC[NH2+]CC2)c1 ZINC000046140827 556691758 /nfs/dbraw/zinc/69/17/58/556691758.db2.gz UQYLJNCOCWDBOP-UHFFFAOYSA-N 2 2 438.594 0.395 50 0 ICAALP Cc1ccc[nH+]c1N1CCN(C(=O)[C@@H]2CCC(=O)N(CCC[NH+]3CCOCC3)C2)CC1 ZINC000067649135 556845435 /nfs/dbraw/zinc/84/54/35/556845435.db2.gz JEKONKATNIYTJP-HXUWFJFHSA-N 2 2 429.565 1.000 50 0 ICAALP Cc1ccc[nH+]c1N1CCN(C(=O)[C@H]2CCC(=O)N(CCC[NH+]3CCOCC3)C2)CC1 ZINC000067649139 556845489 /nfs/dbraw/zinc/84/54/89/556845489.db2.gz JEKONKATNIYTJP-FQEVSTJZSA-N 2 2 429.565 1.000 50 0 ICAALP COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc[nH+]3)CC2)cc1 ZINC000072117452 556898233 /nfs/dbraw/zinc/89/82/33/556898233.db2.gz ISDIYRIDPRGFBO-UHFFFAOYSA-N 2 2 432.550 0.748 50 0 ICAALP O=c1cc(C[N@H+]2CCC[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)[nH]c(=O)[nH]1 ZINC000072153797 556899654 /nfs/dbraw/zinc/89/96/54/556899654.db2.gz ITEUMPCMBTTXEE-GOSISDBHSA-N 2 2 427.505 0.574 50 0 ICAALP O=c1cc(C[N@@H+]2CCC[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)[nH]c(=O)[nH]1 ZINC000072153797 556899652 /nfs/dbraw/zinc/89/96/52/556899652.db2.gz ITEUMPCMBTTXEE-GOSISDBHSA-N 2 2 427.505 0.574 50 0 ICAALP O=c1cc(C[N@H+]2CCC[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)[nH]c(=O)[nH]1 ZINC000072153798 556899611 /nfs/dbraw/zinc/89/96/11/556899611.db2.gz ITEUMPCMBTTXEE-SFHVURJKSA-N 2 2 427.505 0.574 50 0 ICAALP O=c1cc(C[N@@H+]2CCC[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)[nH]c(=O)[nH]1 ZINC000072153798 556899609 /nfs/dbraw/zinc/89/96/09/556899609.db2.gz ITEUMPCMBTTXEE-SFHVURJKSA-N 2 2 427.505 0.574 50 0 ICAALP COCCn1c(N)c(C(=O)C[N@@H+](C)Cc2cccc(OCC[NH+](C)C)c2)c(=O)[nH]c1=O ZINC000072314355 556699747 /nfs/dbraw/zinc/69/97/47/556699747.db2.gz DYORPGUIXJBUBL-UHFFFAOYSA-N 2 2 433.509 0.020 50 0 ICAALP COCCn1c(N)c(C(=O)C[N@H+](C)Cc2cccc(OCC[NH+](C)C)c2)c(=O)[nH]c1=O ZINC000072314355 556699742 /nfs/dbraw/zinc/69/97/42/556699742.db2.gz DYORPGUIXJBUBL-UHFFFAOYSA-N 2 2 433.509 0.020 50 0 ICAALP C[NH+]1CCN(C(=O)CN2CC[NH+](CCC(=O)Nc3ccc4c(c3)OCCO4)CC2)CC1 ZINC000072401237 556800053 /nfs/dbraw/zinc/80/00/53/556800053.db2.gz JBPBRAUTZUAHHN-UHFFFAOYSA-N 2 2 431.537 0.178 50 0 ICAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(C(=O)CNC(=O)c3ccccc3)CC2)[nH+]1 ZINC000072437152 556972582 /nfs/dbraw/zinc/97/25/82/556972582.db2.gz DDJXXVWGUZLVIP-UHFFFAOYSA-N 2 2 437.548 0.615 50 0 ICAALP COc1cccc(S(=O)(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc[nH+]3)CC2)c1 ZINC000077136063 556580140 /nfs/dbraw/zinc/58/01/40/556580140.db2.gz JRKYMWXLMHRSQQ-UHFFFAOYSA-N 2 2 432.550 0.748 50 0 ICAALP Cc1[nH+]ccn1-c1cc(N2CCN(C(=O)COc3ccc(-n4cccn4)nn3)CC2)[nH+]cn1 ZINC000090607716 568890137 /nfs/dbraw/zinc/89/01/37/568890137.db2.gz CPXYWYOPRMSSCU-UHFFFAOYSA-N 2 2 446.475 0.674 50 0 ICAALP Cc1[nH+]cn(-c2cc(NCCNC(=O)COc3ccc(-n4cccn4)nn3)[nH+]cn2)c1C ZINC000090607745 568890119 /nfs/dbraw/zinc/89/01/19/568890119.db2.gz QWRRSWZDTSBEAB-UHFFFAOYSA-N 2 2 434.464 0.862 50 0 ICAALP C[NH+]1CCN(C(=O)Cn2ccc(NC(=O)NCc3ccc(N4CCCC4)[nH+]c3)n2)CC1 ZINC000095406033 569364565 /nfs/dbraw/zinc/36/45/65/569364565.db2.gz ZGLWRXLPKGFWSB-UHFFFAOYSA-N 2 2 426.525 0.974 50 0 ICAALP