smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)c1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000008994792 569495565 /nfs/dbraw/zinc/49/55/65/569495565.db2.gz HWZDHWODRQMPTN-NOJWBWKLSA-N 0 2 425.532 1.609 50 30 IDEALN CCOC(=O)C(C#N)=NNc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1 ZINC000252462864 569184822 /nfs/dbraw/zinc/18/48/22/569184822.db2.gz WVYIDARGXWIZKM-UHFFFAOYSA-N 0 2 434.434 1.149 50 30 IDEALN CC[NH+](CC)c1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009487742 569539743 /nfs/dbraw/zinc/53/97/43/569539743.db2.gz JJEVRHORUMNGOE-SBOQUQFBSA-N 0 2 439.559 1.999 50 30 IDEALN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000039888749 518972937 /nfs/dbraw/zinc/97/29/37/518972937.db2.gz FZNCOOMWJPLXAV-OAHLLOKOSA-N 0 2 428.401 1.258 50 30 IDEALN COC(=O)c1sccc1S(=O)(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000022021350 522451221 /nfs/dbraw/zinc/45/12/21/522451221.db2.gz ZZBJMLDDPXVTSC-UHFFFAOYSA-N 0 2 443.528 1.806 50 30 IDEALN Cn1cc(S(=O)(=O)NC(=O)CCC(=O)c2ccc3c(c2)OCCCO3)cc1C(N)=O ZINC000040129942 527282520 /nfs/dbraw/zinc/28/25/20/527282520.db2.gz DLPVGHAUAPVXSY-UHFFFAOYSA-N 0 2 435.458 1.594 50 30 IDEALN C=CCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@H](c3ccc(OC)cc3OC)C2)c1=O ZINC000101764758 557297901 /nfs/dbraw/zinc/29/79/01/557297901.db2.gz SHLYJDIJMYQJLC-HNNXBMFYSA-N 0 2 428.445 1.533 50 30 IDEALN C=CCn1c(O)c(C2=NN(C(=O)CC)[C@H](c3ccc(OC)cc3OC)C2)c(=O)[nH]c1=O ZINC000101764758 557297905 /nfs/dbraw/zinc/29/79/05/557297905.db2.gz SHLYJDIJMYQJLC-HNNXBMFYSA-N 0 2 428.445 1.533 50 30 IDEALN Cc1c(NN=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000252590330 569191724 /nfs/dbraw/zinc/19/17/24/569191724.db2.gz ARORINKRLJYKNT-UHFFFAOYSA-N 0 2 432.440 1.531 50 30 IDEALN C[NH+](C)c1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000008997114 569495835 /nfs/dbraw/zinc/49/58/35/569495835.db2.gz HWZDHWODRQMPTN-FXDIGPMBSA-N 0 2 425.532 1.609 50 30 IDEALN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000039888748 518972847 /nfs/dbraw/zinc/97/28/47/518972847.db2.gz FZNCOOMWJPLXAV-HNNXBMFYSA-N 0 2 428.401 1.258 50 30 IDEALN CC(=O)Nc1ccc(NN=C2C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000096570038 557202999 /nfs/dbraw/zinc/20/29/99/557202999.db2.gz DKVAABYUUJNZFZ-CJLVFECKSA-N 0 2 425.430 1.811 50 30 IDEALN COc1ccc(O)c(S(=O)(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c1 ZINC000095462946 524759100 /nfs/dbraw/zinc/75/91/00/524759100.db2.gz ZKONPTQHRRNLDC-UHFFFAOYSA-N 0 2 425.488 1.672 50 30 IDEALN N#CCOc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2c1 ZINC000040267202 526474350 /nfs/dbraw/zinc/47/43/50/526474350.db2.gz TYDYSNDOISDVDV-LIRRHRJNSA-N 0 2 432.502 1.001 50 30 IDEALN CCNC(=O)C[C@@H]1S/C(=N\c2ccc(C(=O)OCC)cc2)N(CC(=O)OCC)C1=O ZINC000013880228 556325346 /nfs/dbraw/zinc/32/53/46/556325346.db2.gz IHJVXYSZHSGBIK-FOVZNYCQSA-N 0 2 435.502 1.884 50 30 IDEALN CCNC(=O)CC1S/C(=N\c2ccc(C(=O)OCC)cc2)N(CC(=O)OCC)C1=O ZINC000013880228 556325348 /nfs/dbraw/zinc/32/53/48/556325348.db2.gz IHJVXYSZHSGBIK-FOVZNYCQSA-N 0 2 435.502 1.884 50 30 IDEALN Cc1c(NN=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000100670414 556642631 /nfs/dbraw/zinc/64/26/31/556642631.db2.gz ARORINKRLJYKNT-BWAHOGKJSA-N 0 2 432.440 1.531 50 30 IDEALN C=CCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@@H](c3ccc(OC)c(OC)c3OC)C2)c1=O ZINC000101456152 557286746 /nfs/dbraw/zinc/28/67/46/557286746.db2.gz OZOFYWYAJZUZHA-CQSZACIVSA-N 0 2 444.444 1.152 50 30 IDEALN C=CCn1c(O)c(C2=NN(C(C)=O)[C@@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[nH]c1=O ZINC000101456152 557286750 /nfs/dbraw/zinc/28/67/50/557286750.db2.gz OZOFYWYAJZUZHA-CQSZACIVSA-N 0 2 444.444 1.152 50 30 IDEALN COc1ccc(Cc2nnc(NN=Cc3c(CO)cnc(C)c3O)[nH]c2=O)cc1OC ZINC000027548629 569271431 /nfs/dbraw/zinc/27/14/31/569271431.db2.gz HGYXNOSBGMJJPB-LSFURLLWSA-N 0 2 426.433 1.533 50 30 IDEALN C=CCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(OC)cc3OC)C2)c1=O ZINC000101764761 568621166 /nfs/dbraw/zinc/62/11/66/568621166.db2.gz SHLYJDIJMYQJLC-OAHLLOKOSA-N 0 2 428.445 1.533 50 30 IDEALN C=CCn1c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(OC)cc3OC)C2)c(=O)[nH]c1=O ZINC000101764761 568621167 /nfs/dbraw/zinc/62/11/67/568621167.db2.gz SHLYJDIJMYQJLC-OAHLLOKOSA-N 0 2 428.445 1.533 50 30 IDEALN O=C(CC1S/C(=N\N=C2\NC(=O)CS2)NC1=O)Nc1ccc(Br)cc1 ZINC000009244800 568879583 /nfs/dbraw/zinc/87/95/83/568879583.db2.gz LQFDWEZCCJJFHR-VIFPVBQESA-N 0 2 442.320 1.499 50 30 IDEALN O=C(C[C@@H]1S/C(=N\N=C2\NC(=O)CS2)NC1=O)Nc1ccc(Br)cc1 ZINC000009244800 568879587 /nfs/dbraw/zinc/87/95/87/568879587.db2.gz LQFDWEZCCJJFHR-VIFPVBQESA-N 0 2 442.320 1.499 50 30 IDEALN COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1 ZINC000009123920 569504240 /nfs/dbraw/zinc/50/42/40/569504240.db2.gz RJAKSEJMQRRDQW-SFHVURJKSA-N 0 2 432.454 1.840 50 30 IDEALN COc1cc([N+](=O)[O-])cc(/C=N/N(C)C2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c1O ZINC000012414071 522972539 /nfs/dbraw/zinc/97/25/39/522972539.db2.gz YLTITADVZXTJAB-CAOOACKPSA-N 0 2 435.374 1.632 50 30 IDEALN N#CCOc1ccc2[nH]cc([C@H](C(=O)[O-])[NH+]3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2c1 ZINC000040267203 526475311 /nfs/dbraw/zinc/47/53/11/526475311.db2.gz TYDYSNDOISDVDV-IFXJQAMLSA-N 0 2 432.502 1.001 50 30 IDEALN C=CCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@H](c3ccc(OC)c(OC)c3OC)C2)c1=O ZINC000101456150 557286594 /nfs/dbraw/zinc/28/65/94/557286594.db2.gz OZOFYWYAJZUZHA-AWEZNQCLSA-N 0 2 444.444 1.152 50 30 IDEALN C=CCn1c(O)c(C2=NN(C(C)=O)[C@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[nH]c1=O ZINC000101456150 557286597 /nfs/dbraw/zinc/28/65/97/557286597.db2.gz OZOFYWYAJZUZHA-AWEZNQCLSA-N 0 2 444.444 1.152 50 30 IDEALN N#Cc1cccc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCOCC4)n3)cs2)c1 ZINC000065097558 569103795 /nfs/dbraw/zinc/10/37/95/569103795.db2.gz RIFRSANUNAVIHQ-UHFFFAOYSA-N 0 2 445.482 1.943 50 30 IDEALN C=CCNC(=O)COC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000009315532 569522138 /nfs/dbraw/zinc/52/21/38/569522138.db2.gz AEPJZBDCLYIMJU-INIZCTEOSA-N 0 2 444.513 1.568 50 30 IDEALN C=CCNC(=O)COC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000009315532 569522139 /nfs/dbraw/zinc/52/21/39/569522139.db2.gz AEPJZBDCLYIMJU-INIZCTEOSA-N 0 2 444.513 1.568 50 30 IDEALN CC[NH+](CC)c1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009487746 569539782 /nfs/dbraw/zinc/53/97/82/569539782.db2.gz JJEVRHORUMNGOE-WZHXCRBMSA-N 0 2 439.559 1.999 50 30 IDEALN CCOC(=O)C(C#N)N=Nc1c(S(=O)(=O)Cc2ccco2)csc1C(=O)OC ZINC000003083104 555884903 /nfs/dbraw/zinc/88/49/03/555884903.db2.gz PJNTXSMRHSCSPA-WOJGMQOQSA-N 0 2 425.444 1.956 50 30 IDEALN CC[NH+](CC)c1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009580680 569548799 /nfs/dbraw/zinc/54/87/99/569548799.db2.gz JJEVRHORUMNGOE-HCKAZOGZSA-N 0 2 439.559 1.999 50 30 IDEALN CCOC(=O)C(C#N)=NNc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1 ZINC000002134136 555746888 /nfs/dbraw/zinc/74/68/88/555746888.db2.gz WVYIDARGXWIZKM-LPYMAVHISA-N 0 2 434.434 1.149 50 30 IDEALN C=CCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c1=O ZINC000101455725 557285939 /nfs/dbraw/zinc/28/59/39/557285939.db2.gz JCCSIAGNKJJXLW-AWEZNQCLSA-N 0 2 444.444 1.152 50 30 IDEALN C=CCn1c(=O)c2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2[nH]c1=S ZINC000009508706 562972559 /nfs/dbraw/zinc/97/25/59/562972559.db2.gz JNCCBOTXYVGFHN-UHFFFAOYSA-N 0 2 444.538 1.865 50 30 IDEALN COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1 ZINC000009123919 569504172 /nfs/dbraw/zinc/50/41/72/569504172.db2.gz RJAKSEJMQRRDQW-GOSISDBHSA-N 0 2 432.454 1.840 50 30 IDEALN CCNC(=O)C[C@H]1S/C(=N\c2ccc(C(=O)OCC)cc2)N(CC(=O)OCC)C1=O ZINC000009601454 569551613 /nfs/dbraw/zinc/55/16/13/569551613.db2.gz IHJVXYSZHSGBIK-BQHWHHKNSA-N 0 2 435.502 1.884 50 30 IDEALN CCNC(=O)CC1S/C(=N\c2ccc(C(=O)OCC)cc2)N(CC(=O)OCC)C1=O ZINC000009601454 569551614 /nfs/dbraw/zinc/55/16/14/569551614.db2.gz IHJVXYSZHSGBIK-BQHWHHKNSA-N 0 2 435.502 1.884 50 30 IDEALN CC(=O)N(C)c1ccc(NN=C2C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004179665 555974184 /nfs/dbraw/zinc/97/41/84/555974184.db2.gz VERJMCPVMCGAIU-XLNRJJMWSA-N 0 2 439.457 1.836 50 30 IDEALN C=CCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@H](c3cc(OC)ccc3OC)C2)c1=O ZINC000101764728 557297806 /nfs/dbraw/zinc/29/78/06/557297806.db2.gz HAYRSEPXHVSYAG-HNNXBMFYSA-N 0 2 428.445 1.533 50 30 IDEALN C=CCn1c(O)c(C2=NN(C(=O)CC)[C@H](c3cc(OC)ccc3OC)C2)c(=O)[nH]c1=O ZINC000101764728 557297808 /nfs/dbraw/zinc/29/78/08/557297808.db2.gz HAYRSEPXHVSYAG-HNNXBMFYSA-N 0 2 428.445 1.533 50 30 IDEALN C=CCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@@H](c3cc(OC)ccc3OC)C2)c1=O ZINC000101764732 557297848 /nfs/dbraw/zinc/29/78/48/557297848.db2.gz HAYRSEPXHVSYAG-OAHLLOKOSA-N 0 2 428.445 1.533 50 30 IDEALN C=CCn1c(O)c(C2=NN(C(=O)CC)[C@@H](c3cc(OC)ccc3OC)C2)c(=O)[nH]c1=O ZINC000101764732 557297850 /nfs/dbraw/zinc/29/78/50/557297850.db2.gz HAYRSEPXHVSYAG-OAHLLOKOSA-N 0 2 428.445 1.533 50 30 IDEALN C[NH+](C)c1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000008997115 569495902 /nfs/dbraw/zinc/49/59/02/569495902.db2.gz HWZDHWODRQMPTN-VVWDJWGFSA-N 0 2 425.532 1.609 50 30 IDEALN CC[NH+](CC)c1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009487744 569539791 /nfs/dbraw/zinc/53/97/91/569539791.db2.gz JJEVRHORUMNGOE-SFJAUFLASA-N 0 2 439.559 1.999 50 30 IDEALN N#CCOc1ccc2[nH]cc([C@H](C(=O)[O-])[NH+]3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2c1 ZINC000040267201 526475349 /nfs/dbraw/zinc/47/53/49/526475349.db2.gz TYDYSNDOISDVDV-AUUYWEPGSA-N 0 2 432.502 1.001 50 30 IDEALN N#Cc1ccc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCOCC4)n3)cs2)cc1 ZINC000065097548 569103848 /nfs/dbraw/zinc/10/38/48/569103848.db2.gz LBPITXGLEFAZOL-UHFFFAOYSA-N 0 2 445.482 1.943 50 30 IDEALN O=C(NCCC[NH2+]CCCNC(=O)C(=NO)c1ccccc1)C(=N[O-])c1ccccc1 ZINC000252461066 569184599 /nfs/dbraw/zinc/18/45/99/569184599.db2.gz KHQOKRKRRYMRMU-UHFFFAOYSA-N 0 2 425.489 1.346 50 30 IDEALN COc1cc(-c2cc(C(=O)N3CCc4[nH]c(=O)c(C#N)cc4C3)n[nH]2)cc(OC)c1OC ZINC000225683306 569407008 /nfs/dbraw/zinc/40/70/08/569407008.db2.gz JNWCQCAPPKTXSD-UHFFFAOYSA-N 0 2 435.440 1.861 50 30 IDEALN CC(=O)Nc1ccc(NN=C2C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001953991 555726315 /nfs/dbraw/zinc/72/63/15/555726315.db2.gz DKVAABYUUJNZFZ-JWGURIENSA-N 0 2 425.430 1.811 50 30 IDEALN O=C(NCCC[NH2+]CCCNC(=O)/C(=N/O)c1ccccc1)/C(=N/[O-])c1ccccc1 ZINC000004664840 556861511 /nfs/dbraw/zinc/86/15/11/556861511.db2.gz KHQOKRKRRYMRMU-VCNVVWDHSA-N 0 2 425.489 1.346 50 30 IDEALN C[NH+](C)c1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000008994791 569495547 /nfs/dbraw/zinc/49/55/47/569495547.db2.gz HWZDHWODRQMPTN-PSEQUABUSA-N 0 2 425.532 1.609 50 30 IDEALN O=C(CC1S/C(=N\N=C2\NC(=O)CS2)NC1=O)Nc1ccc(Br)cc1 ZINC000009244799 527185597 /nfs/dbraw/zinc/18/55/97/527185597.db2.gz LQFDWEZCCJJFHR-SECBINFHSA-N 0 2 442.320 1.499 50 30 IDEALN C=CCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@H](c3ccc(Br)cc3)C2)c1=O ZINC000101455990 557286260 /nfs/dbraw/zinc/28/62/60/557286260.db2.gz HWFYJZREGDGCQX-AWEZNQCLSA-N 0 2 433.262 1.888 50 30 IDEALN C=CCn1c(O)c(C2=NN(C(C)=O)[C@H](c3ccc(Br)cc3)C2)c(=O)[nH]c1=O ZINC000101455990 557286264 /nfs/dbraw/zinc/28/62/64/557286264.db2.gz HWFYJZREGDGCQX-AWEZNQCLSA-N 0 2 433.262 1.888 50 30 IDEALN COCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCCOC ZINC000097944601 556815119 /nfs/dbraw/zinc/81/51/19/556815119.db2.gz HUZDEPRHCYXSLJ-UHFFFAOYSA-N 0 2 432.308 1.833 50 30 IDEALN C=CCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c1=O ZINC000101455727 557286403 /nfs/dbraw/zinc/28/64/03/557286403.db2.gz JCCSIAGNKJJXLW-CQSZACIVSA-N 0 2 444.444 1.152 50 30 IDEALN C=CCNC(=O)COC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000009315530 569522157 /nfs/dbraw/zinc/52/21/57/569522157.db2.gz AEPJZBDCLYIMJU-MRXNPFEDSA-N 0 2 444.513 1.568 50 30 IDEALN C=CCNC(=O)COC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000009315530 569522158 /nfs/dbraw/zinc/52/21/58/569522158.db2.gz AEPJZBDCLYIMJU-MRXNPFEDSA-N 0 2 444.513 1.568 50 30 IDEALN C=CCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@@H](c3ccc(Br)cc3)C2)c1=O ZINC000101455992 557286174 /nfs/dbraw/zinc/28/61/74/557286174.db2.gz HWFYJZREGDGCQX-CQSZACIVSA-N 0 2 433.262 1.888 50 30 IDEALN C=CCn1c(O)c(C2=NN(C(C)=O)[C@@H](c3ccc(Br)cc3)C2)c(=O)[nH]c1=O ZINC000101455992 557286178 /nfs/dbraw/zinc/28/61/78/557286178.db2.gz HWFYJZREGDGCQX-CQSZACIVSA-N 0 2 433.262 1.888 50 30 IDEALN N#CCOc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2c1 ZINC000040267200 526475298 /nfs/dbraw/zinc/47/52/98/526475298.db2.gz TYDYSNDOISDVDV-KUHUBIRLSA-N 0 2 432.502 1.001 50 30 IDEALN Cn1cc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2SCCC#N)c(=O)n(C)c1=O ZINC000065453170 527290107 /nfs/dbraw/zinc/29/01/07/527290107.db2.gz MWTYWHQBYOCRCL-UHFFFAOYSA-N 0 2 448.448 1.909 50 30 IDEALN Cc1c(NN=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000002186680 555755519 /nfs/dbraw/zinc/75/55/19/555755519.db2.gz ARORINKRLJYKNT-XIEYBQDHSA-N 0 2 432.440 1.735 50 30 IDEALN N#Cc1c(=O)[nH]c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccco1 ZINC000010059438 562978342 /nfs/dbraw/zinc/97/83/42/562978342.db2.gz SRNMOECDFZCZBN-UHFFFAOYSA-N 0 2 431.455 1.692 50 30 IDEALN C=CCn1c(=O)c2ccc(C(=O)N3CCCN(CC(=O)NC(C)C)CC3)cc2[nH]c1=S ZINC000029022105 569424421 /nfs/dbraw/zinc/42/44/21/569424421.db2.gz HZLVDKJYXLVGFB-UHFFFAOYSA-N 0 2 443.573 1.544 50 30 IDEALN