smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)/C(=N/Nc1cc(Cl)ccc1Cl)N1CCN(c2ccccc2OC)CC1 ZINC000003181408 194235249 /nfs/dbraw/zinc/23/52/49/194235249.db2.gz WYCPTMVJXCARIL-QQTULTPQSA-N 0 0 451.354 4.113 10 30 JIEERN COCCCN1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N/c1ccc(C)c(C)c1 ZINC000058436411 195379666 /nfs/dbraw/zinc/37/96/66/195379666.db2.gz FTEHOILRKHQJRE-XUKXGFMLSA-N 0 0 470.551 4.208 10 30 JIEERN CC(N=Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc2c(c1)Nc1ccccc1S2 ZINC000009090949 518464633 /nfs/dbraw/zinc/46/46/33/518464633.db2.gz GLUHIOHIFKAAOA-FSJBWODESA-N 0 0 455.521 4.287 10 30 JIEERN CCOC(=O)/C(=N\Nc1ccccc1)Sc1nnc([C@H](O)c2ccccc2)n1-c1ccccc1 ZINC000016682072 520395817 /nfs/dbraw/zinc/39/58/17/520395817.db2.gz YJVPJBHGGMNFAI-ATEMJMOBSA-N 0 0 473.558 4.430 10 30 JIEERN CCOc1cc(/C=N/N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc(Br)c1O ZINC000003299183 520637729 /nfs/dbraw/zinc/63/77/29/520637729.db2.gz XOPVDPCCSJNMGI-AUEPDCJTSA-N 0 0 484.262 4.245 10 30 JIEERN CCOc1cc(/C=N/n2c(CC)nc3ccccc3c2=O)ccc1OC(=O)c1ccc2c(c1)OCO2 ZINC000010038190 520643230 /nfs/dbraw/zinc/64/32/30/520643230.db2.gz IAZXMSVNABHZKQ-RWPZCVJISA-N 0 0 485.496 4.188 10 30 JIEERN COc1ccc(/N=C2\NC(=O)/C(=C\c3cc(Br)c(OCC#N)c(OC)c3)S2)cc1 ZINC000013914050 523470573 /nfs/dbraw/zinc/47/05/73/523470573.db2.gz IIBPXMSGGTTWOA-GZTJUZNOSA-N 0 0 474.336 4.260 10 30 JIEERN CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(C(=O)c3cccc(F)c3)CC2)C1=O ZINC000011880733 519340872 /nfs/dbraw/zinc/34/08/72/519340872.db2.gz OOPGVEVVHKYSHY-MUUNZHRXSA-N 0 0 475.564 4.015 10 30 JIEERN CC(C)c1nc2ccccc2c(=O)n1/N=C/c1ccccc1OC(=O)c1ccc2c(c1)OCO2 ZINC000012318635 519869423 /nfs/dbraw/zinc/86/94/23/519869423.db2.gz XPHPUGNPEMPBLR-MZJWZYIUSA-N 0 0 455.470 4.350 10 30 JIEERN CCOC(=O)/C(=N/Nc1ccc(Br)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000033473860 520393495 /nfs/dbraw/zinc/39/34/95/520393495.db2.gz QZUGLVBEQVDVPF-MOHJPFBDSA-N 0 0 490.383 4.334 10 30 JIEERN COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3ccc(C)cc3)c(=O)n21 ZINC000018193060 525653092 /nfs/dbraw/zinc/65/30/92/525653092.db2.gz ISPNBJROTPNAAN-IBYCJETLSA-N 0 0 468.578 4.294 10 30 JIEERN CCCCCCCCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O ZINC000102795552 534983048 /nfs/dbraw/zinc/98/30/48/534983048.db2.gz MEUSNGMLZAMARN-HEXNFIEUSA-N 0 0 473.695 4.208 10 30 JIEERN CC(=O)[C@@H]1[C@@H]2c3ccccc3C=CN2C(C#N)(C#N)[C@H]1c1ccc(I)cc1 ZINC000248379136 570078359 /nfs/dbraw/zinc/07/83/59/570078359.db2.gz LVUDHEHTFLHNPQ-ACRUOGEOSA-N 0 0 465.294 4.407 10 30 JIEERN Cc1nn(Cc2cccc(C(=O)ONC(=N)c3ccc(Cl)cc3)c2)c(C)c1Br ZINC000008648439 526292016 /nfs/dbraw/zinc/29/20/16/526292016.db2.gz UKILUZOTKWVPNQ-UHFFFAOYSA-N 0 0 461.747 4.441 10 30 JIEERN COc1cc(/C=N/n2cnn3c(SCc4ccc(Cl)cc4Cl)nnc23)cc(OC)c1OC ZINC000020228240 555718708 /nfs/dbraw/zinc/71/87/08/555718708.db2.gz KRFJZUJMNQVRQQ-NUGSKGIGSA-N 0 0 493.376 4.433 10 30 JIEERN N#Cc1oc2ccccc2c1NC(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1 ZINC000009703772 194901447 /nfs/dbraw/zinc/90/14/47/194901447.db2.gz KAYSXXVLJALOAT-UHFFFAOYSA-N 0 0 492.520 4.382 10 30 JIEERN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000020609391 520500486 /nfs/dbraw/zinc/50/04/86/520500486.db2.gz CDBMGSBFEUPBSF-MENVHETRSA-N 0 0 452.334 4.170 10 30 JIEERN COCN1C(=O)/C(=C\c2ccc(N3CCOCC3)cc2C)S/C1=N/c1ccc(OC)cc1 ZINC000009262811 522156839 /nfs/dbraw/zinc/15/68/39/522156839.db2.gz HBGNNJSTEYZONW-UQRBVYKBSA-N 0 0 453.564 4.048 10 30 JIEERN CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(OC(C)=O)C(C)=O)[C@@H]2C[C@H](C)C3=CC(=O)C=C[C@]3(C)[C@@]12F ZINC000077292700 569705671 /nfs/dbraw/zinc/70/56/71/569705671.db2.gz NGMNTLKCALJINN-FAYJBFKVSA-N 0 0 460.542 4.065 10 30 in-vitro JIEERN Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H]3CC[C@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)C3)cc1 ZINC000095660877 569728468 /nfs/dbraw/zinc/72/84/68/569728468.db2.gz RFBQJVQZRIWVBE-BZRIBIQUSA-N 0 0 464.605 4.219 10 30 JIEERN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCOC)ccc1O ZINC000102552421 535688409 /nfs/dbraw/zinc/68/84/09/535688409.db2.gz QLSKAHNTQLPQAC-UGUGFTGJSA-N 0 0 469.534 4.036 10 30 JIEERN COc1ccc(-c2nc3ccccc3c(=O)n2OC(=O)c2cc(Cl)ccc2OC)cc1OC ZINC000027530982 556291416 /nfs/dbraw/zinc/29/14/16/556291416.db2.gz NSUULVWBYGWTTK-UHFFFAOYSA-N 0 0 466.877 4.012 10 30 JIEERN O=S(=O)(OC(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100175157 569754810 /nfs/dbraw/zinc/75/48/10/569754810.db2.gz USGIGMPEVWTUKX-UHFFFAOYSA-N 0 0 450.119 4.252 10 30 JIEERN CC(C)(O)C#Cc1cccc(C(=O)NCCN2Cc3ccccc3O[C@@H](c3ccsc3)C2)c1 ZINC000012457202 519331887 /nfs/dbraw/zinc/33/18/87/519331887.db2.gz BBQRGOUXUWOAQI-RUZDIDTESA-N 0 0 460.599 4.236 10 30 JIEERN CCOC(=O)c1c(COc2ccc(C#N)cc2)n(C)c2cc(Br)c([O-])c(C[NH+](C)C)c21 ZINC000045796099 521406440 /nfs/dbraw/zinc/40/64/40/521406440.db2.gz ZKBHIFHEYMSSOW-UHFFFAOYSA-N 0 0 486.366 4.335 10 30 JIEERN COc1ccc(Nc2nc(N=NCc3ccc(O)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000008872705 562955262 /nfs/dbraw/zinc/95/52/62/562955262.db2.gz PPSIRBXGBCWYRP-ZVHZXABRSA-N 0 0 472.465 4.427 10 30 JIEERN O=C(/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000003218760 194241678 /nfs/dbraw/zinc/24/16/78/194241678.db2.gz HKVAIMNHXSOFMF-FCDQGJHFSA-N 0 0 482.250 4.110 10 30 JIEERN C=CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 ZINC000006168070 194416474 /nfs/dbraw/zinc/41/64/74/194416474.db2.gz JMPQVFBPWMOXMT-YJADQXIJSA-N 0 0 489.622 4.001 10 30 JIEERN Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1 ZINC000022057057 525622827 /nfs/dbraw/zinc/62/28/27/525622827.db2.gz WAXNIYHZFWRPGS-LAUBAEHRSA-N 0 0 483.373 4.172 10 30 in-vitro JIEERN Cc1ccc(S(=O)(=O)OC[C@H]2CO[C@@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1 ZINC000006088320 525623146 /nfs/dbraw/zinc/62/31/46/525623146.db2.gz WAXNIYHZFWRPGS-DYESRHJHSA-N 0 0 483.373 4.172 10 30 in-vitro JIEERN O=C(CSc1nnc(NN=Cc2cccc(Br)c2)[nH]1)Nc1nc2ccccc2s1 ZINC000020534048 527050004 /nfs/dbraw/zinc/05/00/04/527050004.db2.gz MZMBTKOUQRRVER-AWQFTUOYSA-N 0 0 488.396 4.354 10 30 JIEERN CCCCCCCCCCS(=O)(=O)N[C@H](CCCCCC)CO[P@@](=O)([O-])OCC[NH3+] ZINC000043323295 563169485 /nfs/dbraw/zinc/16/94/85/563169485.db2.gz WCDPLADZMIXPBY-HXUWFJFHSA-N 0 0 472.629 4.478 10 30 JIEERN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCCC3)N2[C@@H]1c1cccc(OC)c1OC ZINC000101166199 569785556 /nfs/dbraw/zinc/78/55/56/569785556.db2.gz BYVIKYBIPLBHPN-JOCHJYFZSA-N 0 0 483.590 4.020 10 30 JIEERN N#Cc1ccc(NC(=O)C(F)(F)C(F)(F)N2C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1 ZINC000106884698 569855824 /nfs/dbraw/zinc/85/58/24/569855824.db2.gz CFSYACAGLCKECI-UHFFFAOYSA-N 0 0 459.190 4.497 10 30 JIEERN CC(C)(C)C(=O)SCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000004214485 194384900 /nfs/dbraw/zinc/38/49/00/194384900.db2.gz BISFDZNIUZIKJD-XDANTLIUSA-N 0 0 462.652 4.095 10 30 in-man JIEERN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1cccc(Br)c1 ZINC000012661141 195080921 /nfs/dbraw/zinc/08/09/21/195080921.db2.gz FWMMAHQJJPXBAK-DEDYPNTBSA-N 0 0 469.361 4.224 10 30 JIEERN OC(COCC(F)(F)C(F)(F)C(F)(F)F)COCC(F)(F)C(F)(F)C(F)(F)F ZINC000103538454 130642759 /nfs/dbraw/zinc/64/27/59/130642759.db2.gz VLFHADDJTCJDHD-UHFFFAOYSA-N 0 0 456.170 4.046 10 30 JIEERN C=CCN(Cc1ccc(Cl)cc1Cl)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043016395 518780832 /nfs/dbraw/zinc/78/08/32/518780832.db2.gz JGEFHHOYUUJESV-OAQYLSRUSA-N 0 0 453.320 4.439 10 30 JIEERN CCOc1cccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(\C)c3ccc(Cl)s3)S2)c1 ZINC000033629150 521397056 /nfs/dbraw/zinc/39/70/56/521397056.db2.gz QSMWFOOUNFLHOB-FCBDRWCKSA-N 0 0 450.973 4.141 10 30 JIEERN COc1cc(CN=Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])ccc1O ZINC000009613196 521993406 /nfs/dbraw/zinc/99/34/06/521993406.db2.gz SJCLJCQYPWADKB-YDZHTSKRSA-N 0 0 470.507 4.173 10 30 JIEERN O=[N+]([O-])c1cccc(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)c1 ZINC000009442106 527384585 /nfs/dbraw/zinc/38/45/85/527384585.db2.gz CNOHNSBYKDQDFX-CIAFOILYSA-N 0 0 475.870 4.403 10 30 JIEERN Cc1ccc2nc(NCc3ccoc3)c(/C=N/Nc3ccc(Br)cc3)c(=O)n2c1 ZINC000017729770 556265236 /nfs/dbraw/zinc/26/52/36/556265236.db2.gz LFCKAQIRJVHWBQ-BHGWPJFGSA-N 0 0 452.312 4.417 10 30 JIEERN C=CCOC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346158 569769109 /nfs/dbraw/zinc/76/91/09/569769109.db2.gz BSOFLBRHRQMTFQ-XMMPIXPASA-N 0 0 465.594 4.293 10 30 JIEERN C=CCN1C(=O)[C@H](CC(=O)NCc2ccc(OC)cc2)S/C1=N/c1cccc(Cl)c1C ZINC000103533354 569835859 /nfs/dbraw/zinc/83/58/59/569835859.db2.gz OZMBLSJABUURHQ-FXFSXJFASA-N 0 0 457.983 4.481 10 30 JIEERN Cc1ccc(NC(=O)CSC(=N)NN=C2c3ccccc3N(Cc3ccccc3)C2=O)cc1C ZINC000252642698 570090545 /nfs/dbraw/zinc/09/05/45/570090545.db2.gz ZOJXVFJMSUCBNU-UHFFFAOYSA-N 0 0 471.586 4.451 10 30 JIEERN CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1OC ZINC000059396048 195398668 /nfs/dbraw/zinc/39/86/68/195398668.db2.gz SRHOIECQJJPRJP-JEBQXDLDSA-N 0 0 470.547 4.270 10 30 JIEERN C=CCN1C(=O)/C(=C\c2ccc(OCc3cccc4ccccc43)c(OC)c2)C(=O)NC1=S ZINC000016214804 518833916 /nfs/dbraw/zinc/83/39/16/518833916.db2.gz BAYZFJWYZTXVHY-STZFKDTASA-N 0 0 458.539 4.240 10 30 JIEERN COc1cc(/C=C2/S/C(=N/C(C)=O)NC2=O)cc(Br)c1OCc1ccccc1 ZINC000033296148 521951287 /nfs/dbraw/zinc/95/12/87/521951287.db2.gz JTTDJPXSTGIUSH-LICLKQGHSA-N 0 0 461.337 4.143 10 30 JIEERN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N=NCc1cc2ccccc2nc1Cl ZINC000015978467 527338417 /nfs/dbraw/zinc/33/84/17/527338417.db2.gz JHKUXHANKMSKCX-LPYMAVHISA-N 0 0 459.915 4.027 10 30 JIEERN COc1cccc(C(C)=NNc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)[nH]2)c1 ZINC000020157493 555676263 /nfs/dbraw/zinc/67/62/63/555676263.db2.gz JUKPOWWOXUZAMP-ZRGSRPPYSA-N 0 0 464.473 4.399 10 30 JIEERN C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)n2ccc3ccccc32)cc1 ZINC000029562211 563107135 /nfs/dbraw/zinc/10/71/35/563107135.db2.gz RZPDNDSSUGJDEO-UHFFFAOYSA-N 0 0 482.565 4.063 10 30 JIEERN CC(C)C[C@@H](N[C@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC#N ZINC000116598261 569862832 /nfs/dbraw/zinc/86/28/32/569862832.db2.gz VYFDSJLOCIGIKP-NHCUHLMSSA-N 0 0 481.540 4.005 10 30 JIEERN CCCCCCCCCCCCCC(=O)OC[C@@H](CO)O[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000100036661 717142011 /nfs/dbraw/zinc/14/20/11/717142011.db2.gz YHKDPQIDTRNRNQ-OAQYLSRUSA-O 0 0 468.592 4.431 10 30 JIEERN C=CCn1c2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)n2c2ccccc2c1=O ZINC000009672478 519273785 /nfs/dbraw/zinc/27/37/85/519273785.db2.gz YVUDJTQVPAXKPG-AWEZNQCLSA-N 0 0 490.614 4.019 10 30 JIEERN CCN(Cc1ccccc1)c1ccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000008687874 521374108 /nfs/dbraw/zinc/37/41/08/521374108.db2.gz ULPOBYGRTKVPCQ-LFVJCYFKSA-N 0 0 452.536 4.242 10 30 JIEERN O=S1(=O)OC(F)(F)[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097949998 569747028 /nfs/dbraw/zinc/74/70/28/569747028.db2.gz HLGKYXFEAWERAS-ZCFIWIBFSA-N 0 0 480.120 4.344 10 30 JIEERN Cc1ccccc1NC(=O)CSC(=N)NN=C1c2ccccc2N(Cc2ccccc2)C1=O ZINC000252633589 570089598 /nfs/dbraw/zinc/08/95/98/570089598.db2.gz WENXMOQFSDMVSN-UHFFFAOYSA-N 0 0 457.559 4.142 10 30 JIEERN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102562613 130210118 /nfs/dbraw/zinc/21/01/18/130210118.db2.gz ZDHUGFUZDDLUKS-HZIIRYGVSA-N 0 0 457.530 4.027 10 30 JIEERN CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCc1cccc(I)c1 ZINC000043241853 563169028 /nfs/dbraw/zinc/16/90/28/563169028.db2.gz VBAIQXAYGLOFRT-GOSISDBHSA-N 0 0 476.351 4.032 10 30 JIEERN CC(=O)[C@@H]1[C@H](c2ccc(I)cc2)C(C#N)(C#N)N2C=Cc3ccccc3[C@H]12 ZINC000033676407 518210596 /nfs/dbraw/zinc/21/05/96/518210596.db2.gz LVUDHEHTFLHNPQ-QHAWAJNXSA-N 0 0 465.294 4.407 10 30 JIEERN C=CCNC(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2cc4ccccc4s2)C3=O)C1 ZINC000011910890 518920010 /nfs/dbraw/zinc/92/00/10/518920010.db2.gz FGFXQYDPXCZPGN-GOSISDBHSA-N 0 0 459.571 4.216 10 30 JIEERN COc1cccc2c1Oc1ccccc1N=C2N1CCN(S(=O)(=O)c2ccccc2C#N)[C@@H](C)C1 ZINC000034814748 524249043 /nfs/dbraw/zinc/24/90/43/524249043.db2.gz UALWBZIUXLTPAG-SFHVURJKSA-N 0 0 488.569 4.146 10 30 JIEERN C[C@@H]1CCc2c(sc(NC(=O)CSc3nc4c(cc3C#N)CCCCC4)c2C(N)=O)C1 ZINC000020572222 555823558 /nfs/dbraw/zinc/82/35/58/555823558.db2.gz ADGMXXOMLVXODR-CYBMUJFWSA-N 0 0 454.621 4.238 10 30 JIEERN COc1cccc([C@H](CN2CCN(C(=O)COCc3ccccc3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023335413 556044965 /nfs/dbraw/zinc/04/49/65/556044965.db2.gz HILTWLNTDBRINT-LJAQVGFWSA-N 0 0 499.611 4.186 10 30 JIEERN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1Cl ZINC000003631451 194344402 /nfs/dbraw/zinc/34/44/02/194344402.db2.gz GMPYZYJHQCCNGQ-GLZQIGESSA-N 0 0 452.334 4.170 10 30 JIEERN CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000004212943 194384852 /nfs/dbraw/zinc/38/48/52/194384852.db2.gz HHJIUUAMYGBVSD-YTFFSALGSA-N 0 0 478.576 4.470 10 30 in-man JIEERN O=[N+]([O-])c1cc(S(=O)(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)ccc1Cl ZINC000012620177 195056545 /nfs/dbraw/zinc/05/65/45/195056545.db2.gz YTQYBQFFNYBRLH-WSDLNYQXSA-N 0 0 487.950 4.475 10 30 JIEERN COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)C#Cc4ccccc4)c(C)o3)cc2)o1 ZINC000014953954 522967137 /nfs/dbraw/zinc/96/71/37/522967137.db2.gz DPMVGHOJGNEBET-UHFFFAOYSA-N 0 0 469.497 4.310 10 30 JIEERN N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@@H](Cc1ccccc1)CN2Cc1c[nH]cn1 ZINC000000602601 553711433 /nfs/dbraw/zinc/71/14/33/553711433.db2.gz OLCWFLWEHWLBTO-QHCPKHFHSA-N 0 0 489.626 4.165 10 30 JIEERN C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C ZINC000004212942 562932707 /nfs/dbraw/zinc/93/27/07/562932707.db2.gz UWGRWFCLGQWKPR-GSTUPEFVSA-N 0 0 478.576 4.326 10 30 in-man JIEERN CC(=O)[C@@H]1[C@H]2c3ccccc3C=CN2C(C#N)(C#N)[C@@H]1c1ccc(I)cc1 ZINC000020161590 518210819 /nfs/dbraw/zinc/21/08/19/518210819.db2.gz LVUDHEHTFLHNPQ-PWRODBHTSA-N 0 0 465.294 4.407 10 30 JIEERN C=CCOc1cccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)[C@H](OC)c3ccccc3)C2)c1 ZINC000014988058 519053635 /nfs/dbraw/zinc/05/36/35/519053635.db2.gz GVNADCIVCYRHMV-HHHXNRCGSA-N 0 0 485.584 4.157 10 30 JIEERN C=CCn1c(CNC(=O)c2cccc(Cn3cccn3)c2)nnc1SCc1cccc(C)c1 ZINC000015008258 519182123 /nfs/dbraw/zinc/18/21/23/519182123.db2.gz KWGJTXOFFZMGDV-UHFFFAOYSA-N 0 0 458.591 4.240 10 30 JIEERN C=CCn1c2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)n2c2ccccc2c1=O ZINC000009672477 519273617 /nfs/dbraw/zinc/27/36/17/519273617.db2.gz YVUDJTQVPAXKPG-CQSZACIVSA-N 0 0 490.614 4.019 10 30 JIEERN CCCCC(=O)N[C@@](NN/C(=N/c1ccc(C)c(C)c1)C(F)(F)F)(C(=O)OCC)C(F)(F)F ZINC000020582047 519912722 /nfs/dbraw/zinc/91/27/22/519912722.db2.gz FQDLOVLVQUURKX-GOSISDBHSA-N 0 0 484.441 4.118 10 30 JIEERN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000020609408 520500509 /nfs/dbraw/zinc/50/05/09/520500509.db2.gz KVOBPTPXMJJCEO-DQXHVOOISA-N 0 0 489.568 4.442 10 30 JIEERN O=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)Nc1nc[nH]n1 ZINC000020530583 527587545 /nfs/dbraw/zinc/58/75/45/527587545.db2.gz RTERCTZLLIFQAO-UHFFFAOYSA-N 0 0 456.329 4.195 10 30 JIEERN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102731894 535416768 /nfs/dbraw/zinc/41/67/68/535416768.db2.gz ZYTGUVSVTLWRLL-RKKARLDVSA-N 0 0 464.474 4.025 10 30 JIEERN C=CCc1cccc(C=NNc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)[nH]2)c1O ZINC000020161190 555676973 /nfs/dbraw/zinc/67/69/73/555676973.db2.gz NKKRBHMVCPWLDC-BRJLIKDPSA-N 0 0 493.618 4.228 10 30 JIEERN C=CCOC[C@@H](O)CNc1cccc(-n2nc(OCC)nc2-c2cccc(C(F)(F)F)c2)c1 ZINC000035742942 128043939 /nfs/dbraw/zinc/04/39/39/128043939.db2.gz FBBLAPDRSNOCRA-FQEVSTJZSA-N 0 0 462.472 4.327 10 30 JIEERN CCN(CC)S(=O)(=O)c1ccc(N=NC=C(Br)Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000012311305 520797796 /nfs/dbraw/zinc/79/77/96/520797796.db2.gz ZSIUSNDSCMYIKL-VUJNTXNFSA-N 0 0 481.372 4.459 10 30 JIEERN COc1cccc([C@@H](CN2CCN(C(=O)COCc3ccccc3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023335412 556044869 /nfs/dbraw/zinc/04/48/69/556044869.db2.gz HILTWLNTDBRINT-GDLZYMKVSA-N 0 0 499.611 4.186 10 30 JIEERN C/C=C(/C)C(=O)O[C@H]1c2cc3c(c4c2[C@@]2(CO4)C(=O)C(OC)=C(OC)C=C2C[C@@H](C)[C@H]1C)OCO3 ZINC000038660797 563135233 /nfs/dbraw/zinc/13/52/33/563135233.db2.gz CGWKMZYZZCWGCK-YSKMNHBWSA-N 0 0 482.529 4.285 10 30 biogenic,in-vitro JIEERN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2cccc(Br)c2)c([N+](=O)[O-])c1 ZINC000012601233 195046443 /nfs/dbraw/zinc/04/64/43/195046443.db2.gz QOBULBKXJKLINO-DEDYPNTBSA-N 0 0 469.361 4.224 10 30 JIEERN C=CCN(Cc1ccc(Cl)cc1Cl)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043016398 518780348 /nfs/dbraw/zinc/78/03/48/518780348.db2.gz JGEFHHOYUUJESV-NRFANRHFSA-N 0 0 453.320 4.439 10 30 JIEERN C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)Cn1cc(NC(=O)c2ccc(C(C)=O)s2)cn1 ZINC000012213300 519119684 /nfs/dbraw/zinc/11/96/84/519119684.db2.gz JQYAXFMKSNVKQO-PMACEKPBSA-N 0 0 452.580 4.468 10 30 JIEERN CC(C)(O)C#Cc1cccc(C(=O)NCCN2Cc3ccccc3O[C@@H](c3ccccc3)C2)c1 ZINC000011976433 519333237 /nfs/dbraw/zinc/33/32/37/519333237.db2.gz ANEPSTDZXUKONQ-HHHXNRCGSA-N 0 0 454.570 4.175 10 30 JIEERN CCCCC(=O)N[C@](NN/C(=N/c1ccc(C)c(C)c1)C(F)(F)F)(C(=O)OCC)C(F)(F)F ZINC000020582050 519914220 /nfs/dbraw/zinc/91/42/20/519914220.db2.gz FQDLOVLVQUURKX-SFHVURJKSA-N 0 0 484.441 4.118 10 30 JIEERN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000020609415 520500070 /nfs/dbraw/zinc/50/00/70/520500070.db2.gz ZMNPDTCLQHCNDW-MENVHETRSA-N 0 0 452.334 4.170 10 30 JIEERN C=C1CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@H]2[C@@]4(C)CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@@]42C)[C@@H]3C1 ZINC000096086218 569732501 /nfs/dbraw/zinc/73/25/01/569732501.db2.gz WYALGIWVJKDMAS-FJHCYMANSA-N 0 0 470.650 4.398 10 30 biogenic JIEERN CCCCOc1ccccc1[C@H]1C(C(=O)OCC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 ZINC000020594847 520918009 /nfs/dbraw/zinc/91/80/09/520918009.db2.gz SYWFTAAQABFFJS-GNSUPJDDSA-N 0 0 455.551 4.042 10 30 JIEERN COc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])cc1OC ZINC000009613279 523447453 /nfs/dbraw/zinc/44/74/53/523447453.db2.gz ACGVLSHNZCINQR-ZVHZXABRSA-N 0 0 484.534 4.476 10 30 JIEERN COc1cccc2c1Oc1ccccc1N=C2N1CCN(S(=O)(=O)c2ccccc2C#N)[C@H](C)C1 ZINC000034814747 524248758 /nfs/dbraw/zinc/24/87/58/524248758.db2.gz UALWBZIUXLTPAG-GOSISDBHSA-N 0 0 488.569 4.146 10 30 JIEERN COc1cccc(C(=O)/N=C2/N=C3C=CC(I)=CN3Cc3ccccc32)c1 ZINC000015906208 525783352 /nfs/dbraw/zinc/78/33/52/525783352.db2.gz ILPSDODPOMCKDB-HIXSDJFHSA-N 0 0 469.282 4.343 10 30 JIEERN CC(=O)[C@H]1[C@H]2c3ccccc3C=CN2C(C#N)(C#N)[C@@H]1c1ccc(I)cc1 ZINC000020161592 555677412 /nfs/dbraw/zinc/67/74/12/555677412.db2.gz LVUDHEHTFLHNPQ-NJDAHSKKSA-N 0 0 465.294 4.407 10 30 JIEERN Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@H]3CC[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)C3)cc1 ZINC000095660876 569728523 /nfs/dbraw/zinc/72/85/23/569728523.db2.gz RFBQJVQZRIWVBE-CQIJRDABSA-N 0 0 464.605 4.219 10 30 JIEERN O=C(Nc1ccc(O)cc1)C(F)(F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000106884485 569855806 /nfs/dbraw/zinc/85/58/06/569855806.db2.gz BUGBHCZDKYFILB-UHFFFAOYSA-N 0 0 450.179 4.331 10 30 JIEERN CC(=O)[C@H]1[C@H](c2ccc(I)cc2)C(C#N)(C#N)N2C=Cc3ccccc3[C@H]12 ZINC000033676408 518219670 /nfs/dbraw/zinc/21/96/70/518219670.db2.gz LVUDHEHTFLHNPQ-PCCBWWKXSA-N 0 0 465.294 4.407 10 30 JIEERN C=CCOc1cccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)[C@@H](OC)c3ccccc3)C2)c1 ZINC000014988061 519053317 /nfs/dbraw/zinc/05/33/17/519053317.db2.gz GVNADCIVCYRHMV-MHZLTWQESA-N 0 0 485.584 4.157 10 30 JIEERN CC(C)(O)C#Cc1ccc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@H](OCc3ccccc3)C2)cc1 ZINC000014745375 519329113 /nfs/dbraw/zinc/32/91/13/519329113.db2.gz QJOWZZZFFWTYOL-HHHXNRCGSA-N 0 0 488.628 4.012 10 30 JIEERN C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O ZINC000002632080 525891455 /nfs/dbraw/zinc/89/14/55/525891455.db2.gz FIUBZPNEJDQCEM-RVRSLOCESA-N 0 0 470.388 4.257 10 30 JIEERN C[C@@]1(c2ccc(OCC#N)cc2)C=C(c2ccc(OCC#N)cc2)n2nc(C(F)(F)F)nc2N1 ZINC000013121943 562961391 /nfs/dbraw/zinc/96/13/91/562961391.db2.gz AKWKHHRATGQWBD-QFIPXVFZSA-N 0 0 466.423 4.332 10 30 aggregator JIEERN CCCCCCCCCCS(=O)(=O)N[C@@H](CCCCCC)CO[P@@](=O)([O-])OCC[NH3+] ZINC000043323292 563169495 /nfs/dbraw/zinc/16/94/95/563169495.db2.gz WCDPLADZMIXPBY-FQEVSTJZSA-N 0 0 472.629 4.478 10 30 JIEERN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCCC3)N2[C@H]1c1cccc(OC)c1OC ZINC000101166195 569785524 /nfs/dbraw/zinc/78/55/24/569785524.db2.gz BYVIKYBIPLBHPN-QFIPXVFZSA-N 0 0 483.590 4.020 10 30 JIEERN COCCN1C(=O)/C(=C/c2ccc(I)o2)S/C1=N\c1ccccc1 ZINC000059396300 195398653 /nfs/dbraw/zinc/39/86/53/195398653.db2.gz WRLNAWTWQGOVIL-ZDFMDHJUSA-N 0 0 454.289 4.135 10 30 JIEERN C=CCOc1ccccc1CN1CCN(c2cccc3c2C(=O)N(Cc2ccsc2)C3=O)CC1 ZINC000015008511 519069673 /nfs/dbraw/zinc/06/96/73/519069673.db2.gz IUMOAJVVRTVVMP-UHFFFAOYSA-N 0 0 473.598 4.431 10 30 JIEERN CC1CCN(c2ccc(/C=C3\S/C(=N/c4ccc5c(c4)OCO5)NC3=O)cc2[N+](=O)[O-])CC1 ZINC000039369714 521038536 /nfs/dbraw/zinc/03/85/36/521038536.db2.gz AYMSKHVEUIFBJL-NHDPSOOVSA-N 0 0 466.519 4.451 10 30 JIEERN COc1cccc(NC(=S)N/N=C2/CCC/C(=N/NC(=S)Nc3cccc(OC)c3)C2)c1 ZINC000033794985 526206164 /nfs/dbraw/zinc/20/61/64/526206164.db2.gz ALIDLSBGHMVJGW-MFYXSQMNSA-N 0 0 470.624 4.263 10 30 JIEERN COCC/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1/N=C/c1c(C)[nH]c2ccccc12 ZINC000008690558 562953850 /nfs/dbraw/zinc/95/38/50/562953850.db2.gz OTVPLLNEWZULNQ-HJQQBXHUSA-N 0 0 480.590 4.461 10 30 JIEERN CC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000027197246 563041322 /nfs/dbraw/zinc/04/13/22/563041322.db2.gz ODNKIHMUIGPTII-OSNGSNEUSA-N 0 0 486.552 4.040 10 30 JIEERN COCCCN1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N/c1ccc(C)c(C)c1 ZINC000058436412 195379671 /nfs/dbraw/zinc/37/96/71/195379671.db2.gz FTEHOILRKHQJRE-XMVGPFMNSA-N 0 0 470.551 4.208 10 30 JIEERN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102731897 130275637 /nfs/dbraw/zinc/27/56/37/130275637.db2.gz ZYTGUVSVTLWRLL-VFJWVMJUSA-N 0 0 464.474 4.025 10 30 JIEERN CC(C)(O)C#Cc1ccc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@@H](OCc3ccccc3)C2)cc1 ZINC000014745376 519330560 /nfs/dbraw/zinc/33/05/60/519330560.db2.gz QJOWZZZFFWTYOL-MHZLTWQESA-N 0 0 488.628 4.012 10 30 JIEERN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N=NCc1c[nH]c2ccc(Br)cc12 ZINC000015906403 527338288 /nfs/dbraw/zinc/33/82/88/527338288.db2.gz SZCOHKLBSHBVAO-WSDLNYQXSA-N 0 0 492.355 4.069 10 30 JIEERN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OCc1ccccc1 ZINC000020351259 555780062 /nfs/dbraw/zinc/78/00/62/555780062.db2.gz JDTMZLWJFOUYLM-DQXHVOOISA-N 0 0 489.568 4.442 10 30 JIEERN C[C@H]1CCc2c(sc(NC(=O)CSc3nc4c(cc3C#N)CCCCC4)c2C(N)=O)C1 ZINC000020572224 555823672 /nfs/dbraw/zinc/82/36/72/555823672.db2.gz ADGMXXOMLVXODR-ZDUSSCGKSA-N 0 0 454.621 4.238 10 30 JIEERN COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2OC(=O)/C=C/c2ccccc2Cl)c1 ZINC000027527795 556289743 /nfs/dbraw/zinc/28/97/43/556289743.db2.gz UJYHUPWYTJJLJX-VAWYXSNFSA-N 0 0 462.889 4.403 10 30 JIEERN O=S(=O)(OCC(F)(F)[C@H](F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103624149 569836760 /nfs/dbraw/zinc/83/67/60/569836760.db2.gz DUNFVEYOBISODU-REOHCLBHSA-N 0 0 464.146 4.294 10 30 JIEERN O=S(=O)(OCC(F)(F)[C@@H](F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103624152 569836764 /nfs/dbraw/zinc/83/67/64/569836764.db2.gz DUNFVEYOBISODU-UWTATZPHSA-N 0 0 464.146 4.294 10 30 JIEERN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccccc2Br)c([N+](=O)[O-])c1 ZINC000012619107 195056126 /nfs/dbraw/zinc/05/61/26/195056126.db2.gz UILLLELDHFVPRN-DEDYPNTBSA-N 0 0 469.361 4.224 10 30 JIEERN O=C(CCc1ccc(OC(=O)c2c3ccccc3nc3ccccc32)cc1)ON1C(=O)CCC1=O ZINC000072399660 526595271 /nfs/dbraw/zinc/59/52/71/526595271.db2.gz GBOJMSAFBYZBOM-UHFFFAOYSA-N 0 0 468.465 4.147 10 30 in-vitro JIEERN C=CCOC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346157 569769025 /nfs/dbraw/zinc/76/90/25/569769025.db2.gz BSOFLBRHRQMTFQ-DEOSSOPVSA-N 0 0 465.594 4.293 10 30 JIEERN N#Cc1cccc(NC(=O)[C@@](F)(N2C(F)(F)C(F)(F)OC(F)(F)C2(F)F)C(F)(F)F)c1 ZINC000106771057 569855739 /nfs/dbraw/zinc/85/57/39/569855739.db2.gz CEQSUYGBOJCMAQ-SECBINFHSA-N 0 0 475.189 4.428 10 30 JIEERN CC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2cccc([N+](=O)[O-])c2C#N)c(C)c1 ZINC000044709944 519756181 /nfs/dbraw/zinc/75/61/81/519756181.db2.gz BYWGFWXUJLFNGV-OCOZRVBESA-N 0 0 453.455 4.123 10 30 JIEERN COc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)ccc1OCC(=O)NCc1ccccc1 ZINC000033457946 521968852 /nfs/dbraw/zinc/96/88/52/521968852.db2.gz LDORJROXJQDYOZ-HAHDFKILSA-N 0 0 473.554 4.282 10 30 JIEERN C=CCn1c(Sc2nc3c(C(=O)OCC)nnn3c3ccccc32)nnc1-c1ccccc1 ZINC000000642496 553724313 /nfs/dbraw/zinc/72/43/13/553724313.db2.gz QUQNCSYWNVVKCK-UHFFFAOYSA-N 0 0 457.519 4.050 10 30 JIEERN 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