smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC(=O)N3CCCCC3)CC2)c([N+](=O)[O-])c1 ZINC000016636430 520800360 /nfs/dbraw/zinc/80/03/60/520800360.db2.gz QFWKOIFCMCLOCM-UHFFFAOYSA-N 1 2 467.592 1.760 50 5 JDBALO Cc1ccc(NC(=O)CN2CCN(C(=O)C[NH+]3CCN(c4ccccc4[N+](=O)[O-])CC3)CC2)cc1 ZINC000015443419 525052533 /nfs/dbraw/zinc/05/25/33/525052533.db2.gz DTTDONFKFAHDCK-UHFFFAOYSA-N 1 2 480.569 1.808 50 5 JDBALO Cc1cccn2c1nc1c(cc(C(=O)NC3CCCC3)c(=N)n1CC[NH+]1CCOCC1)c2=O ZINC000016225308 525466755 /nfs/dbraw/zinc/46/67/55/525466755.db2.gz HONPLBAFBNCTRP-UHFFFAOYSA-N 1 2 450.543 1.442 50 5 JDBALO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NCC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000022611895 526084713 /nfs/dbraw/zinc/08/47/13/526084713.db2.gz WBYPLULGXPFEQA-CALCHBBNSA-N 1 2 468.576 1.529 50 5 JDBALO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NCC[N@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000022611895 526084725 /nfs/dbraw/zinc/08/47/25/526084725.db2.gz WBYPLULGXPFEQA-CALCHBBNSA-N 1 2 468.576 1.529 50 5 JDBALO Cc1ccc(Cn2c(=N)c(C(=O)NCC[NH+]3CCOCC3)cc3c2nc2c(C)cccn2c3=O)cc1 ZINC000002265686 554125006 /nfs/dbraw/zinc/12/50/06/554125006.db2.gz BPQHESJZHIJDLE-UHFFFAOYSA-N 1 2 486.576 1.856 50 5 JDBALO Cc1ccc(CNC(=O)c2cc3c(nc4ccccn4c3=O)n(CC[NH+]3CCOCC3)c2=N)cc1 ZINC000002392140 554179846 /nfs/dbraw/zinc/17/98/46/554179846.db2.gz WQCYBSYUQRZBJK-UHFFFAOYSA-N 1 2 472.549 1.699 50 5 JDBALO Cc1cccn2c1nc1c(cc(C(=O)NC3CCCCC3)c(=N)n1CC[NH+]1CCOCC1)c2=O ZINC000002508764 554231482 /nfs/dbraw/zinc/23/14/82/554231482.db2.gz NEUZNGHMNHHBFH-UHFFFAOYSA-N 1 2 464.570 1.832 50 5 JDBALO N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CC[NH+]1CCOCC1 ZINC000002696008 554292588 /nfs/dbraw/zinc/29/25/88/554292588.db2.gz XSQIWPVSDJMMGL-UHFFFAOYSA-N 1 2 458.522 1.391 50 5 JDBALO COc1ccc(C[NH+]2CCN(c3cc(NCCO)c([N+](=O)[O-])c4nonc43)CC2)c(OC)c1OC ZINC000020108068 555642629 /nfs/dbraw/zinc/64/26/29/555642629.db2.gz BEKDCMHWEYKKOZ-UHFFFAOYSA-N 1 2 488.501 1.883 50 5 JDBALO C[NH+]1CCN(n2c(=O)nc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)c3c2CCCC3)CC1 ZINC000010255206 555663075 /nfs/dbraw/zinc/66/30/75/555663075.db2.gz HIDWGJYZJRZWPJ-UHFFFAOYSA-N 1 2 458.544 1.645 50 5 JDBALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCC2)Nc1ccc([N+](=O)[O-])cc1 ZINC000022908886 555965566 /nfs/dbraw/zinc/96/55/66/555965566.db2.gz IEVVPQFWAXZDCJ-UHFFFAOYSA-N 1 2 459.528 1.703 50 5 JDBALO COCCNc1nnc(Sc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])s1 ZINC000023245647 556033691 /nfs/dbraw/zinc/03/36/91/556033691.db2.gz LMCNSDJSZIGMFR-UHFFFAOYSA-N 1 2 474.590 1.592 50 5 JDBALO Cc1ccc2nc3c(cc(C(=O)NCc4ccccc4)c(=N)n3CC[NH+]3CCOCC3)c(=O)n2c1 ZINC000016742327 556156785 /nfs/dbraw/zinc/15/67/85/556156785.db2.gz WKACPZVBSVYGLO-UHFFFAOYSA-N 1 2 472.549 1.699 50 5 JDBALO C[C@@H](NC(=O)[C@@H](C)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(S(N)(=O)=O)cc1 ZINC000025556720 556220316 /nfs/dbraw/zinc/22/03/16/556220316.db2.gz AJQRUCPHZDYOAY-HZPDHXFCSA-N 1 2 461.544 1.630 50 5 JDBALO C[C@H](C(=O)N[C@@H](C)c1ccc(S(N)(=O)=O)cc1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000025556724 556220323 /nfs/dbraw/zinc/22/03/23/556220323.db2.gz AJQRUCPHZDYOAY-JKSUJKDBSA-N 1 2 461.544 1.630 50 5 JDBALO Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1 ZINC000017179528 556233972 /nfs/dbraw/zinc/23/39/72/556233972.db2.gz IJDKBSIKYLCDHT-UHFFFAOYSA-N 1 2 465.557 1.965 50 5 JDBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3ccncc3)[C@@H]2C1)N1CCCC1 ZINC000035870155 569718062 /nfs/dbraw/zinc/71/80/62/569718062.db2.gz MVWWDXSQBLFJMD-GMAHTHKFSA-N 1 2 478.553 1.592 50 5 JDBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3ccncc3)[C@@H]2C1)N1CCCC1 ZINC000035870155 569718063 /nfs/dbraw/zinc/71/80/63/569718063.db2.gz MVWWDXSQBLFJMD-GMAHTHKFSA-N 1 2 478.553 1.592 50 5 JDBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3ccccn3)[C@H]2C1)N1CCCC1 ZINC000035870177 569718092 /nfs/dbraw/zinc/71/80/92/569718092.db2.gz UPBQQRQQVRBJNK-FYYLOGMGSA-N 1 2 478.553 1.592 50 5 JDBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3ccccn3)[C@H]2C1)N1CCCC1 ZINC000035870177 569718094 /nfs/dbraw/zinc/71/80/94/569718094.db2.gz UPBQQRQQVRBJNK-FYYLOGMGSA-N 1 2 478.553 1.592 50 5 JDBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3ccncc3)[C@H]2C1)N1CCCC1 ZINC000035870153 569718186 /nfs/dbraw/zinc/71/81/86/569718186.db2.gz MVWWDXSQBLFJMD-JTHBVZDNSA-N 1 2 478.553 1.592 50 5 JDBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3ccncc3)[C@H]2C1)N1CCCC1 ZINC000035870153 569718187 /nfs/dbraw/zinc/71/81/87/569718187.db2.gz MVWWDXSQBLFJMD-JTHBVZDNSA-N 1 2 478.553 1.592 50 5 JDBALO COCCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CC(=O)N3CCCC3)C[C@H]12 ZINC000035894355 569723041 /nfs/dbraw/zinc/72/30/41/569723041.db2.gz KAIQFGKABJCFKE-PZJWPPBQSA-N 1 2 459.547 1.033 50 5 JDBALO COCCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](CC(=O)N3CCCC3)C[C@H]12 ZINC000035894355 569723042 /nfs/dbraw/zinc/72/30/42/569723042.db2.gz KAIQFGKABJCFKE-PZJWPPBQSA-N 1 2 459.547 1.033 50 5 JDBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NC[C@@H]3CCCO3)[C@@H]2C1)N1CCCC1 ZINC000035894380 569723067 /nfs/dbraw/zinc/72/30/67/569723067.db2.gz WFZPRQVKBGSXJX-VWPQPMDRSA-N 1 2 471.558 1.175 50 5 JDBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NC[C@@H]3CCCO3)[C@@H]2C1)N1CCCC1 ZINC000035894380 569723068 /nfs/dbraw/zinc/72/30/68/569723068.db2.gz WFZPRQVKBGSXJX-VWPQPMDRSA-N 1 2 471.558 1.175 50 5 JDBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCCc3ccc4c(c3)OCCO4)c([N+](=O)[O-])c2)CC1 ZINC000036329733 569763477 /nfs/dbraw/zinc/76/34/77/569763477.db2.gz GYVGBCUZNUCLJD-UHFFFAOYSA-N 1 2 462.528 1.957 50 5 JDBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCCc3ccccn3)[C@@H]2C1)N1CCCC1 ZINC000169677236 569868481 /nfs/dbraw/zinc/86/84/81/569868481.db2.gz CNEPZIOHJYPCOG-VWNXMTODSA-N 1 2 492.580 1.634 50 5 JDBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCCc3ccccn3)[C@@H]2C1)N1CCCC1 ZINC000169677236 569868482 /nfs/dbraw/zinc/86/84/82/569868482.db2.gz CNEPZIOHJYPCOG-VWNXMTODSA-N 1 2 492.580 1.634 50 5 JDBALO COCCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CC(=O)N3CCCC3)C[C@@H]12 ZINC000169677234 569868501 /nfs/dbraw/zinc/86/85/01/569868501.db2.gz KAIQFGKABJCFKE-CTNGQTDRSA-N 1 2 459.547 1.033 50 5 JDBALO COCCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](CC(=O)N3CCCC3)C[C@@H]12 ZINC000169677234 569868502 /nfs/dbraw/zinc/86/85/02/569868502.db2.gz KAIQFGKABJCFKE-CTNGQTDRSA-N 1 2 459.547 1.033 50 5 JDBALO Cc1cccn2c1nc1c(cc(C(=O)N3CCCCC3)c(=N)n1CC[NH+]1CCOCC1)c2=O ZINC000003427196 194320711 /nfs/dbraw/zinc/32/07/11/194320711.db2.gz WMXYKWGSFXFSSR-UHFFFAOYSA-N 1 2 450.543 1.395 50 5 JDBALO Cc1cccn2c1nc1c(cc(C(=O)NCC[NH+]3CCOCC3)c(=N)n1Cc1ccccc1)c2=O ZINC000013655492 525468245 /nfs/dbraw/zinc/46/82/45/525468245.db2.gz CGACUGPLNBQKHD-UHFFFAOYSA-N 1 2 472.549 1.547 50 5 JDBALO Cc1ccc2nc3c(cc(C(=O)NCc4cccnc4)c(=N)n3CC[NH+]3CCOCC3)c(=O)n2c1 ZINC000016742643 526255953 /nfs/dbraw/zinc/25/59/53/526255953.db2.gz PLYBUWZRYXNJKV-UHFFFAOYSA-N 1 2 473.537 1.094 50 5 JDBALO C[C@H](NC(=O)c1cc2c(nc3ccccn3c2=O)n(CC[NH+]2CCOCC2)c1=N)c1ccccc1 ZINC000002696009 554292579 /nfs/dbraw/zinc/29/25/79/554292579.db2.gz ZQOSPENESSPMSF-SFHVURJKSA-N 1 2 472.549 1.952 50 5 JDBALO C[C@@H](NC(=O)c1cc2c(nc3ccccn3c2=O)n(CC[NH+]2CCOCC2)c1=N)c1ccccc1 ZINC000002696010 554292602 /nfs/dbraw/zinc/29/26/02/554292602.db2.gz ZQOSPENESSPMSF-GOSISDBHSA-N 1 2 472.549 1.952 50 5 JDBALO C[NH+]1CCN(n2c(=O)nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)c3c2CCCC3)CC1 ZINC000010255204 555662931 /nfs/dbraw/zinc/66/29/31/555662931.db2.gz KENFXTYAFIKRKA-UHFFFAOYSA-N 1 2 458.544 1.645 50 5 JDBALO C[C@@H](C(=O)NC1CC1)[NH+]1CCN(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[N+](=O)[O-])CC1 ZINC000022196013 555883861 /nfs/dbraw/zinc/88/38/61/555883861.db2.gz WTEQYERVTLZVCH-KRWDZBQOSA-N 1 2 479.603 1.805 50 5 JDBALO Cc1cc(C)n2nc(Sc3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cc3[N+](=O)[O-])nc2n1 ZINC000022956875 555993519 /nfs/dbraw/zinc/99/35/19/555993519.db2.gz LTAPJGKWKLZJPY-UHFFFAOYSA-N 1 2 463.545 1.737 50 5 JDBALO Cc1ccc2nc3c(cc(C(=O)NCC[NH+]4CCOCC4)c(=N)n3CCc3ccccc3)c(=O)n2c1 ZINC000015952834 556087132 /nfs/dbraw/zinc/08/71/32/556087132.db2.gz UNNVWRNCUYENPC-UHFFFAOYSA-N 1 2 486.576 1.742 50 5 JDBALO Cn1c2c(ncn2C[NH+]2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c(=O)n(C)c1=O ZINC000057286243 569595499 /nfs/dbraw/zinc/59/54/99/569595499.db2.gz ICEGPCXZDIABDL-UHFFFAOYSA-N 1 2 467.408 1.140 50 5 JDBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCCc3ccccn3)[C@H]2C1)N1CCCC1 ZINC000035870157 569718099 /nfs/dbraw/zinc/71/80/99/569718099.db2.gz CNEPZIOHJYPCOG-ISKFKSNPSA-N 1 2 492.580 1.634 50 5 JDBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCCc3ccccn3)[C@H]2C1)N1CCCC1 ZINC000035870157 569718100 /nfs/dbraw/zinc/71/81/00/569718100.db2.gz CNEPZIOHJYPCOG-ISKFKSNPSA-N 1 2 492.580 1.634 50 5 JDBALO CN(C[C@@H]1COc2ccccc2O1)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000036321621 569763349 /nfs/dbraw/zinc/76/33/49/569763349.db2.gz HIAPZUJZCRBSIQ-MRXNPFEDSA-N 1 2 462.528 1.807 50 5 JDBALO O=C(c1cccc(Cn2cc[nH+]c2)c1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000040115362 569816330 /nfs/dbraw/zinc/81/63/30/569816330.db2.gz MBDMALGNMBUHDM-UHFFFAOYSA-N 1 2 455.496 1.986 50 5 JDBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3ccccn3)[C@@H]2C1)N1CCCC1 ZINC000169677239 569868556 /nfs/dbraw/zinc/86/85/56/569868556.db2.gz UPBQQRQQVRBJNK-GGAORHGYSA-N 1 2 478.553 1.592 50 5 JDBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3ccccn3)[C@@H]2C1)N1CCCC1 ZINC000169677239 569868557 /nfs/dbraw/zinc/86/85/57/569868557.db2.gz UPBQQRQQVRBJNK-GGAORHGYSA-N 1 2 478.553 1.592 50 5 JDBALO COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@H+](C)C[C@H]43)C2=O)cc1 ZINC000230037917 570043982 /nfs/dbraw/zinc/04/39/82/570043982.db2.gz POOGYTSAJYJEBF-CVDCTZTESA-N 1 2 465.466 1.549 50 5 JDBALO COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](C)C[C@H]43)C2=O)cc1 ZINC000230037917 570043984 /nfs/dbraw/zinc/04/39/84/570043984.db2.gz POOGYTSAJYJEBF-CVDCTZTESA-N 1 2 465.466 1.549 50 5 JDBALO N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1CC[NH+]1CCOCC1 ZINC000009347722 194705502 /nfs/dbraw/zinc/70/55/02/194705502.db2.gz UZIJRKDOLYHXFR-UHFFFAOYSA-N 1 2 476.512 1.530 50 5 JDBALO Cc1cccn2c1nc1c(cc(C(=O)NCc3ccco3)c(=N)n1CC[NH+]1CCOCC1)c2=O ZINC000016225381 525465970 /nfs/dbraw/zinc/46/59/70/525465970.db2.gz GYNJJLQCZQJMJO-UHFFFAOYSA-N 1 2 462.510 1.292 50 5 JDBALO Cc1cccn2c1nc1c(cc(C(=O)NCc3ccc(F)cc3)c(=N)n1CC[NH+]1CCOCC1)c2=O ZINC000002409962 554191387 /nfs/dbraw/zinc/19/13/87/554191387.db2.gz AGFMZFLUMSENGZ-UHFFFAOYSA-N 1 2 490.539 1.838 50 5 JDBALO CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4cccc[nH+]4)C[C@@H]32)C1=O ZINC000008814550 554696708 /nfs/dbraw/zinc/69/67/08/554696708.db2.gz MDODRGJZPVWCLU-QGZVFWFLSA-N 1 2 450.455 1.278 50 5 JDBALO Cc1ccc(Cn2c(=N)c(C(=O)NCC[NH+]3CCOCC3)cc3c2nc2ccccn2c3=O)cc1 ZINC000009424435 555189183 /nfs/dbraw/zinc/18/91/83/555189183.db2.gz UZVDPICYALPTBI-UHFFFAOYSA-N 1 2 472.549 1.547 50 5 JDBALO O=[N+]([O-])c1ccccc1OC[C@@H](O)CN1CC[NH+](C[C@H](O)COc2ccccc2[N+](=O)[O-])CC1 ZINC000019881412 555526930 /nfs/dbraw/zinc/52/69/30/555526930.db2.gz DPWGGMXCBQTUOT-ROUUACIJSA-N 1 2 476.486 1.300 50 5 JDBALO Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996711 555996684 /nfs/dbraw/zinc/99/66/84/555996684.db2.gz HKHHHLMCSCAJEM-UHFFFAOYSA-N 1 2 475.527 1.900 50 5 JDBALO Cc1ccc2nc3c(cc(C(=O)NCCc4ccccc4)c(=N)n3CC[NH+]3CCOCC3)c(=O)n2c1 ZINC000015952830 556087172 /nfs/dbraw/zinc/08/71/72/556087172.db2.gz SFHGDCGOMVVLAV-UHFFFAOYSA-N 1 2 486.576 1.742 50 5 JDBALO C[C@H](NC(=O)[C@H](C)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(S(N)(=O)=O)cc1 ZINC000025556731 556220233 /nfs/dbraw/zinc/22/02/33/556220233.db2.gz AJQRUCPHZDYOAY-HOTGVXAUSA-N 1 2 461.544 1.630 50 5 JDBALO C[NH+]1CCN(S(=O)(=O)c2ccc(Sc3nnnn3-c3ccccc3)c([N+](=O)[O-])c2)CC1 ZINC000034859010 563116991 /nfs/dbraw/zinc/11/69/91/563116991.db2.gz VTIJYEKFRSMPND-UHFFFAOYSA-N 1 2 461.529 1.658 50 5 JDBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3cccnc3)[C@H]2C1)N1CCCC1 ZINC000035870179 569718080 /nfs/dbraw/zinc/71/80/80/569718080.db2.gz VQLJUOBFWWIVEO-FYYLOGMGSA-N 1 2 478.553 1.592 50 5 JDBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3cccnc3)[C@H]2C1)N1CCCC1 ZINC000035870179 569718082 /nfs/dbraw/zinc/71/80/82/569718082.db2.gz VQLJUOBFWWIVEO-FYYLOGMGSA-N 1 2 478.553 1.592 50 5 JDBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3ccncc3)[C@H]2C1)N1CCCC1 ZINC000035870154 569718085 /nfs/dbraw/zinc/71/80/85/569718085.db2.gz MVWWDXSQBLFJMD-FYYLOGMGSA-N 1 2 478.553 1.592 50 5 JDBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3ccncc3)[C@H]2C1)N1CCCC1 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