smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=[NH+][N-]c1cc(C)[nH+]c2cc3c(cc12)OCO3)c1cn(C)n(-c2ccccc2)c1=O ZINC000017127094 558823471 /nfs/dbraw/zinc/82/34/71/558823471.db2.gz HRKIWEVPYGRBLN-MFKUBSTISA-N 1 2 415.453 3.597 40 30 HHEBLO C=CCN1CC[N@@H+](Cc2cccc(C)n2)[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O ZINC000257290091 569059014 /nfs/dbraw/zinc/05/90/14/569059014.db2.gz QBNSWWGBYRFIPN-VWLOTQADSA-N 1 2 412.537 3.894 40 30 HHEBLO C=CCN1CC[N@H+](Cc2cccc(C)n2)[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O ZINC000257290091 569059015 /nfs/dbraw/zinc/05/90/15/569059015.db2.gz QBNSWWGBYRFIPN-VWLOTQADSA-N 1 2 412.537 3.894 40 30 HHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1cccc(F)c1 ZINC000261361665 569413459 /nfs/dbraw/zinc/41/34/59/569413459.db2.gz AKTXGIORFXUOFF-OAQYLSRUSA-O 1 2 423.493 3.857 40 30 HHEBLO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408759040 559271617 /nfs/dbraw/zinc/27/16/17/559271617.db2.gz WVPKJKGPDVHWEC-JVMBGAFUSA-N 1 2 408.527 3.608 40 30 HHEBLO Cc1nc2sccn2c1C[N@@H+]1CCC[C@@H]1c1ccnc(Nc2ccc(C#N)nc2)n1 ZINC000585293397 568746438 /nfs/dbraw/zinc/74/64/38/568746438.db2.gz GRSSCSPXABFPAR-GOSISDBHSA-N 1 2 416.514 3.842 40 30 HHEBLO Cc1nc2sccn2c1C[N@H+]1CCC[C@@H]1c1ccnc(Nc2ccc(C#N)nc2)n1 ZINC000585293397 568746439 /nfs/dbraw/zinc/74/64/39/568746439.db2.gz GRSSCSPXABFPAR-GOSISDBHSA-N 1 2 416.514 3.842 40 30 HHEBLO N#CCCN(CCC#N)c1ccc(C=[NH+]NC2=NC(=O)[C@H](c3ccccc3)S2)cc1 ZINC000031818052 526456815 /nfs/dbraw/zinc/45/68/15/526456815.db2.gz LRBZWDYZQVUIKM-HBAFHOPNSA-N 1 2 416.510 3.615 40 30 HHEBLO C#CCN(Cc1ccccc1)c1nc(N(C)C)nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000019585140 569018229 /nfs/dbraw/zinc/01/82/29/569018229.db2.gz FPXHJIMVYPKEHZ-UHFFFAOYSA-N 1 2 411.553 3.741 40 30 HHEBLO C#CCN(Cc1ccccc1)c1nc(N(C)C)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000019585140 569018230 /nfs/dbraw/zinc/01/82/30/569018230.db2.gz FPXHJIMVYPKEHZ-UHFFFAOYSA-N 1 2 411.553 3.741 40 30 HHEBLO CCCCc1[nH]c(CN2CCCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c[nH+]1 ZINC000585295085 571306852 /nfs/dbraw/zinc/30/68/52/571306852.db2.gz ZMFQGUSAPPXKMM-OAQYLSRUSA-N 1 2 416.533 4.280 40 30 HHEBLO CCCCc1[nH]cc(CN2CCCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)[nH+]1 ZINC000585295085 571306853 /nfs/dbraw/zinc/30/68/53/571306853.db2.gz ZMFQGUSAPPXKMM-OAQYLSRUSA-N 1 2 416.533 4.280 40 30 HHEBLO O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=[NH+]/NCc2c(Cl)cccc2Cl)c1 ZINC000009196625 557827718 /nfs/dbraw/zinc/82/77/18/557827718.db2.gz PRJNAPVOYACUCD-SRZZPIQSSA-N 1 2 409.273 3.862 40 30 HHEBLO Cc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH+]c[nH]3)[C@H]2c2ccc(F)cc2)cc1 ZINC000013640682 558830951 /nfs/dbraw/zinc/83/09/51/558830951.db2.gz BJENKWXHSDAIIT-FQEVSTJZSA-N 1 2 405.429 3.678 40 30 HHEBLO C[C@@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c(/C=[NH+]/NC(N)=S)cc1[N+](=O)[O-] ZINC000408976722 560660470 /nfs/dbraw/zinc/66/04/70/560660470.db2.gz SOIXGXJOMYYRDW-FOCYVMGBSA-N 1 2 418.567 3.520 40 30 HHEBLO COc1c(C[N@@H+]2CCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)c(C)nn1C ZINC000585295265 568746072 /nfs/dbraw/zinc/74/60/72/568746072.db2.gz SEUUTSXEUMNKJN-KRWDZBQOSA-N 1 2 409.519 3.541 40 30 HHEBLO COc1c(C[N@H+]2CCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)c(C)nn1C ZINC000585295265 568746073 /nfs/dbraw/zinc/74/60/73/568746073.db2.gz SEUUTSXEUMNKJN-KRWDZBQOSA-N 1 2 409.519 3.541 40 30 HHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2C=Cc1ccccc1 ZINC000261366387 569413955 /nfs/dbraw/zinc/41/39/55/569413955.db2.gz ZJHXFMBPPXYOLW-FBRRREGBSA-O 1 2 417.514 3.993 40 30 HHEBLO C[C@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c([N+](=O)[O-])cc1/C=[NH+]/NC(N)=S ZINC000408976725 560660519 /nfs/dbraw/zinc/66/05/19/560660519.db2.gz SOIXGXJOMYYRDW-RJSXDPMQSA-N 1 2 418.567 3.520 40 30 HHEBLO O=C(C[N@@H+]1CCCN(c2ccccn2)CC1)Nc1nnc(C2CCCCC2)s1 ZINC000019656699 558949463 /nfs/dbraw/zinc/94/94/63/558949463.db2.gz RRFLGGGRYPQUCE-UHFFFAOYSA-N 1 2 400.552 3.781 40 30 HHEBLO O=C(C[N@H+]1CCCN(c2ccccn2)CC1)Nc1nnc(C2CCCCC2)s1 ZINC000019656699 558949466 /nfs/dbraw/zinc/94/94/66/558949466.db2.gz RRFLGGGRYPQUCE-UHFFFAOYSA-N 1 2 400.552 3.781 40 30 HHEBLO C=CCOC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000209900293 560873350 /nfs/dbraw/zinc/87/33/50/560873350.db2.gz SDJWDDVYGPTKBQ-JOCHJYFZSA-N 1 2 417.465 3.589 40 30 HHEBLO C=CCOC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000209900293 560873351 /nfs/dbraw/zinc/87/33/51/560873351.db2.gz SDJWDDVYGPTKBQ-JOCHJYFZSA-N 1 2 417.465 3.589 40 30 HHEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2ccccc2OC)CC1 ZINC000072347670 568920183 /nfs/dbraw/zinc/92/01/83/568920183.db2.gz JKGAEDJBWMFQIM-UHFFFAOYSA-N 1 2 404.514 3.764 40 30 HHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1sccc1C ZINC000261363173 569413631 /nfs/dbraw/zinc/41/36/31/569413631.db2.gz GGGHGCYVVPSMGM-IBGZPJMESA-O 1 2 411.532 3.698 40 30 HHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1c[nH]nc1-c1ccccc1 ZINC000261365526 569413790 /nfs/dbraw/zinc/41/37/90/569413790.db2.gz SXNMBAUBRPYANM-FQEVSTJZSA-O 1 2 415.502 3.777 40 30 HHEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000012116463 519267594 /nfs/dbraw/zinc/26/75/94/519267594.db2.gz IHCXAZBYAHIMOR-UHFFFAOYSA-N 1 2 404.470 3.806 40 30 HHEBLO C/C(=N/N(C)C)[C@@H](C[NH+](C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O ZINC000104296308 559160063 /nfs/dbraw/zinc/16/00/63/559160063.db2.gz UCGJQBNQOAVGBX-JJZOMIIFSA-N 1 2 407.514 3.746 40 30 HHEBLO CCN(CC)C(=O)[C@@H]1CCC[N@H+](CN2c3ccccc3/C(=N/c3ccccc3)C2=O)C1 ZINC000100187291 560723867 /nfs/dbraw/zinc/72/38/67/560723867.db2.gz CKDQWADAOFNASG-YXKKDJNZSA-N 1 2 418.541 3.692 40 30 HHEBLO CCN(CC)C(=O)[C@@H]1CCC[N@@H+](CN2c3ccccc3/C(=N/c3ccccc3)C2=O)C1 ZINC000100187291 560723868 /nfs/dbraw/zinc/72/38/68/560723868.db2.gz CKDQWADAOFNASG-YXKKDJNZSA-N 1 2 418.541 3.692 40 30 HHEBLO CSc1ncc(C[N@@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)cn1 ZINC000585295367 568746743 /nfs/dbraw/zinc/74/67/43/568746743.db2.gz WVADKFBFFAGGRO-IBGZPJMESA-N 1 2 403.515 3.941 40 30 HHEBLO CSc1ncc(C[N@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)cn1 ZINC000585295367 568746744 /nfs/dbraw/zinc/74/67/44/568746744.db2.gz WVADKFBFFAGGRO-IBGZPJMESA-N 1 2 403.515 3.941 40 30 HHEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCc2ccc(F)cc2)CC1 ZINC000012116485 568993627 /nfs/dbraw/zinc/99/36/27/568993627.db2.gz AENDSOPKEQHKCT-UHFFFAOYSA-N 1 2 406.505 3.937 40 30 HHEBLO O=C(/C=C/c1ccccc1)CC[NH+]1CCN(CCC(=O)/C=C\c2ccccc2)CC1 ZINC000022796889 527631286 /nfs/dbraw/zinc/63/12/86/527631286.db2.gz LHPSANGJHALMMV-HEEUSZRZSA-N 1 2 402.538 3.949 40 30 HHEBLO O=C(/C=C/c1ccccc1)CCN1CC[NH+](CCC(=O)/C=C\c2ccccc2)CC1 ZINC000022796889 527631292 /nfs/dbraw/zinc/63/12/92/527631292.db2.gz LHPSANGJHALMMV-HEEUSZRZSA-N 1 2 402.538 3.949 40 30 HHEBLO Oc1ccc(Br)cc1/C=N\N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000013943966 558605536 /nfs/dbraw/zinc/60/55/36/558605536.db2.gz DBESJYCBRRQKGA-MTJSOVHGSA-N 1 2 408.727 3.960 40 30 HHEBLO C/C(=N\N(C)C)[C@@H](C[NH+](C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O ZINC000031841715 558752969 /nfs/dbraw/zinc/75/29/69/558752969.db2.gz UCGJQBNQOAVGBX-VHWQSMPPSA-N 1 2 407.514 3.746 40 30 HHEBLO CC(=CC(O)(C(F)(F)F)C(F)(F)F)[NH2+]Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000016958411 558810376 /nfs/dbraw/zinc/81/03/76/558810376.db2.gz ROFRLYREHGHRDM-KPSZGOFPSA-N 1 2 404.223 3.537 40 30 HHEBLO CSc1ncc(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)cn1 ZINC000585295368 559142089 /nfs/dbraw/zinc/14/20/89/559142089.db2.gz WVADKFBFFAGGRO-LJQANCHMSA-N 1 2 403.515 3.941 40 30 HHEBLO CSc1ncc(C[N@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)cn1 ZINC000585295368 559142090 /nfs/dbraw/zinc/14/20/90/559142090.db2.gz WVADKFBFFAGGRO-LJQANCHMSA-N 1 2 403.515 3.941 40 30 HHEBLO C[C@@H]1CCCCN1c1cc(N2CCCC[C@H]2C)c([N+](=O)[O-])cc1/C=[NH+]/NC(N)=S ZINC000408976723 560660510 /nfs/dbraw/zinc/66/05/10/560660510.db2.gz SOIXGXJOMYYRDW-JLXMYUAZSA-N 1 2 418.567 3.520 40 30 HHEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1 ZINC000012116465 568993675 /nfs/dbraw/zinc/99/36/75/568993675.db2.gz RLALPCBHBLPADJ-UHFFFAOYSA-N 1 2 418.497 3.849 40 30 HHEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCc2cccc(F)c2)CC1 ZINC000012116506 568993749 /nfs/dbraw/zinc/99/37/49/568993749.db2.gz SXJSDKWOEGHTBQ-UHFFFAOYSA-N 1 2 406.505 3.937 40 30 HHEBLO C[C@H]1CCCCN1CC(=O)Nc1sc2c(c1C#N)CC[N@@H+](Cc1ccccc1)C2 ZINC000008560196 569389820 /nfs/dbraw/zinc/38/98/20/569389820.db2.gz UYVZNYSAHOYQDK-KRWDZBQOSA-N 1 2 408.571 3.991 40 30 HHEBLO C[C@H]1CCCCN1CC(=O)Nc1sc2c(c1C#N)CC[N@H+](Cc1ccccc1)C2 ZINC000008560196 569389821 /nfs/dbraw/zinc/38/98/21/569389821.db2.gz UYVZNYSAHOYQDK-KRWDZBQOSA-N 1 2 408.571 3.991 40 30 HHEBLO Cc1ccc(-c2noc([C@@H]3Cc4[nH]c[nH+]c4CN3C(=O)c3ccc(C#N)cc3)n2)cc1 ZINC000015675800 291257014 /nfs/dbraw/zinc/25/70/14/291257014.db2.gz KQHAWJJLZPFENE-FQEVSTJZSA-N 1 2 410.437 3.580 40 30 biogenic,in-vitro HHEBLO Cc1ccc(-c2noc([C@@H]3Cc4[nH+]c[nH]c4CN3C(=O)c3ccc(C#N)cc3)n2)cc1 ZINC000015675800 291257018 /nfs/dbraw/zinc/25/70/18/291257018.db2.gz KQHAWJJLZPFENE-FQEVSTJZSA-N 1 2 410.437 3.580 40 30 biogenic,in-vitro HHEBLO CCCCc1[nH]c(CN2CCCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c[nH+]1 ZINC000585295084 571306888 /nfs/dbraw/zinc/30/68/88/571306888.db2.gz ZMFQGUSAPPXKMM-NRFANRHFSA-N 1 2 416.533 4.280 40 30 HHEBLO CCCCc1[nH]cc(CN2CCCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)[nH+]1 ZINC000585295084 571306889 /nfs/dbraw/zinc/30/68/89/571306889.db2.gz ZMFQGUSAPPXKMM-NRFANRHFSA-N 1 2 416.533 4.280 40 30 HHEBLO Cn1cc(C[N@@H+]2C[C@@H](F)[C@@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)c2ccccc21 ZINC000096112290 291257684 /nfs/dbraw/zinc/25/76/84/291257684.db2.gz JRMSMJRIEZDBIQ-GCJKJVERSA-N 1 2 403.461 3.665 40 30 biogenic,in-vitro HHEBLO N#CCCN(CCC#N)c1ccc(C=[NH+]NC2=NC(=O)[C@@H](c3ccccc3)S2)cc1 ZINC000031818048 526456066 /nfs/dbraw/zinc/45/60/66/526456066.db2.gz LRBZWDYZQVUIKM-WYRWUVFZSA-N 1 2 416.510 3.615 40 30 HHEBLO COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)NN2c2nc(C)cc(C)[nH+]2)cc1OC ZINC000008558928 560755458 /nfs/dbraw/zinc/75/54/58/560755458.db2.gz XHAMWYQUBLCLKQ-OAQYLSRUSA-N 1 2 408.502 3.820 40 30 HHEBLO COc1c(C[N@@H+]2CCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)c(C)nn1C ZINC000585295266 568746610 /nfs/dbraw/zinc/74/66/10/568746610.db2.gz SEUUTSXEUMNKJN-QGZVFWFLSA-N 1 2 409.519 3.541 40 30 HHEBLO COc1c(C[N@H+]2CCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)c(C)nn1C ZINC000585295266 568746611 /nfs/dbraw/zinc/74/66/11/568746611.db2.gz SEUUTSXEUMNKJN-QGZVFWFLSA-N 1 2 409.519 3.541 40 30 HHEBLO C[N@H+](CC(=O)Nc1nc2ccc(F)cc2s1)Cc1ccccc1N1CCOCC1 ZINC000019715494 558976595 /nfs/dbraw/zinc/97/65/95/558976595.db2.gz ZJJXNOJIIOBOFR-UHFFFAOYSA-N 1 2 414.506 3.992 40 30 HHEBLO C[N@@H+](CC(=O)Nc1nc2ccc(F)cc2s1)Cc1ccccc1N1CCOCC1 ZINC000019715494 558976599 /nfs/dbraw/zinc/97/65/99/558976599.db2.gz ZJJXNOJIIOBOFR-UHFFFAOYSA-N 1 2 414.506 3.992 40 30 HHEBLO COc1cc(N2CCOCC2)ccc1C=[NH+]Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000409230859 560700348 /nfs/dbraw/zinc/70/03/48/560700348.db2.gz GPVUMQXKYHUKKE-FMCGGJTJSA-N 1 2 424.379 3.905 40 30 HHEBLO CCN(CC)c1ccc(/C=N/c2sc3c(c2C(=O)OC)CC[N@@H+](C)C3)c(O)c1 ZINC000002737013 568931773 /nfs/dbraw/zinc/93/17/73/568931773.db2.gz VAACEVWXQCEBER-WSDLNYQXSA-N 1 2 401.532 3.825 40 30 HHEBLO CCN(CC)c1ccc(/C=N/c2sc3c(c2C(=O)OC)CC[N@H+](C)C3)c(O)c1 ZINC000002737013 568931774 /nfs/dbraw/zinc/93/17/74/568931774.db2.gz VAACEVWXQCEBER-WSDLNYQXSA-N 1 2 401.532 3.825 40 30 HHEBLO Cc1cc(C[N@@H+]2CC(F)(F)C[C@]3(CCCN(c4cccc(C#N)c4)C3=O)C2)ccn1 ZINC000306133594 569386263 /nfs/dbraw/zinc/38/62/63/569386263.db2.gz MQJSOKQOFPQTHW-JOCHJYFZSA-N 1 2 410.468 3.916 40 30 HHEBLO Cc1cc(C[N@H+]2CC(F)(F)C[C@]3(CCCN(c4cccc(C#N)c4)C3=O)C2)ccn1 ZINC000306133594 569386264 /nfs/dbraw/zinc/38/62/64/569386264.db2.gz MQJSOKQOFPQTHW-JOCHJYFZSA-N 1 2 410.468 3.916 40 30 HHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1cccs1 ZINC000261363419 569413544 /nfs/dbraw/zinc/41/35/44/569413544.db2.gz HDIGQZMASVCRGH-LJQANCHMSA-O 1 2 411.532 3.780 40 30 HHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccccc1C ZINC000261365455 569413721 /nfs/dbraw/zinc/41/37/21/569413721.db2.gz SJZUCTZTYQQIJR-NRFANRHFSA-O 1 2 405.503 3.637 40 30 HHEBLO COc1cc(Br)cc(/C=N/c2ccc(C[NH+]3CCOCC3)cc2)c1O ZINC000022418590 522027433 /nfs/dbraw/zinc/02/74/33/522027433.db2.gz ZJKWSBPNNWCZCQ-CIAFOILYSA-N 1 2 405.292 3.746 40 30 HHEBLO CCN(CC)c1ccc(/C=[NH+]/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-] ZINC000100505116 560850343 /nfs/dbraw/zinc/85/03/43/560850343.db2.gz XLXNKBFIUHLFPE-HZHRSRAPSA-N 1 2 407.474 3.989 40 30 HHEBLO Cc1nc2sccn2c1C[N@@H+]1CCC[C@H]1c1ccnc(Nc2ccc(C#N)nc2)n1 ZINC000585293398 568746425 /nfs/dbraw/zinc/74/64/25/568746425.db2.gz GRSSCSPXABFPAR-SFHVURJKSA-N 1 2 416.514 3.842 40 30 HHEBLO Cc1nc2sccn2c1C[N@H+]1CCC[C@H]1c1ccnc(Nc2ccc(C#N)nc2)n1 ZINC000585293398 568746426 /nfs/dbraw/zinc/74/64/26/568746426.db2.gz GRSSCSPXABFPAR-SFHVURJKSA-N 1 2 416.514 3.842 40 30 HHEBLO C#CCOc1ccc(C[N@@H+]2CCc3c(nc(C(C)C)nc3N3CCCC3)C2)cc1OC ZINC000019453623 569017894 /nfs/dbraw/zinc/01/78/94/569017894.db2.gz NZGYJQSZURAJCO-UHFFFAOYSA-N 1 2 420.557 3.779 40 30 HHEBLO C#CCOc1ccc(C[N@H+]2CCc3c(nc(C(C)C)nc3N3CCCC3)C2)cc1OC ZINC000019453623 569017895 /nfs/dbraw/zinc/01/78/95/569017895.db2.gz NZGYJQSZURAJCO-UHFFFAOYSA-N 1 2 420.557 3.779 40 30 HHEBLO O=[N+]([O-])c1cc(/C=[NH+]/NCc2c(Cl)cccc2Cl)ccc1N1CCOCC1 ZINC000009196632 557827697 /nfs/dbraw/zinc/82/76/97/557827697.db2.gz WPGWNNJIXNFCIG-SRZZPIQSSA-N 1 2 409.273 3.862 40 30 HHEBLO COc1ccc(-c2cc(=O)[nH]c(NC(=[NH2+])Nc3cccc(Cl)c3Cl)n2)cc1 ZINC000017082799 560862301 /nfs/dbraw/zinc/86/23/01/560862301.db2.gz AQQQYIBUSGLMOY-UHFFFAOYSA-N 1 2 404.257 3.811 40 30 HHEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2cccc(OC)c2)CC1 ZINC000012116480 568993806 /nfs/dbraw/zinc/99/38/06/568993806.db2.gz LBLQWWGSCIJDOL-UHFFFAOYSA-N 1 2 404.514 3.764 40 30 HHEBLO N#Cc1ccc(C[N@H+]2C[C@@H]3C[C@H]2C(=O)N(Cc2cccnc2)c2ccccc2O3)cc1 ZINC000096111828 291258284 /nfs/dbraw/zinc/25/82/84/291258284.db2.gz ZHUFCBYMDBQNRK-GMAHTHKFSA-N 1 2 410.477 3.522 40 30 biogenic,in-vitro HHEBLO N#Cc1ccc(C[N@@H+]2C[C@@H]3C[C@H]2C(=O)N(Cc2cccnc2)c2ccccc2O3)cc1 ZINC000096111828 291258286 /nfs/dbraw/zinc/25/82/86/291258286.db2.gz ZHUFCBYMDBQNRK-GMAHTHKFSA-N 1 2 410.477 3.522 40 30 biogenic,in-vitro HHEBLO OCCCN1Cc2cc3cc4c(cc3nc2S/C1=[NH+]\Cc1ccccc1)OCO4 ZINC000004858498 557607370 /nfs/dbraw/zinc/60/73/70/557607370.db2.gz WMQKVHONNPOYPX-FCQUAONHSA-N 1 2 407.495 3.810 40 30 HHEBLO CCN(CC)C(=O)[C@H]1CCC[N@H+](CN2c3ccccc3/C(=N/c3ccccc3)C2=O)C1 ZINC000100187296 560723886 /nfs/dbraw/zinc/72/38/86/560723886.db2.gz CKDQWADAOFNASG-HGFVNXKRSA-N 1 2 418.541 3.692 40 30 HHEBLO CCN(CC)C(=O)[C@H]1CCC[N@@H+](CN2c3ccccc3/C(=N/c3ccccc3)C2=O)C1 ZINC000100187296 560723888 /nfs/dbraw/zinc/72/38/88/560723888.db2.gz CKDQWADAOFNASG-HGFVNXKRSA-N 1 2 418.541 3.692 40 30 HHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(C)s1 ZINC000261362486 569059248 /nfs/dbraw/zinc/05/92/48/569059248.db2.gz DJWWWFFAKBREMJ-LJQANCHMSA-O 1 2 411.532 3.698 40 30 HHEBLO N#Cc1ccc(C[N@H+]2C[C@@H]3C[C@H]2C(=O)N(Cc2ccccn2)c2ccccc2O3)cc1 ZINC000096111852 291258262 /nfs/dbraw/zinc/25/82/62/291258262.db2.gz PJIRUSBAHWNBSF-GMAHTHKFSA-N 1 2 410.477 3.522 40 30 biogenic,in-vitro HHEBLO N#Cc1ccc(C[N@@H+]2C[C@@H]3C[C@H]2C(=O)N(Cc2ccccn2)c2ccccc2O3)cc1 ZINC000096111852 291258266 /nfs/dbraw/zinc/25/82/66/291258266.db2.gz PJIRUSBAHWNBSF-GMAHTHKFSA-N 1 2 410.477 3.522 40 30 biogenic,in-vitro HHEBLO N#Cc1cccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccc(C(F)(F)F)cc3)no2)c1 ZINC000015674144 291258566 /nfs/dbraw/zinc/25/85/66/291258566.db2.gz LJZZSIJCFKQNHB-MSOLQXFVSA-N 1 2 414.387 3.935 40 30 biogenic,in-vitro HHEBLO N#Cc1cccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccc(C(F)(F)F)cc3)no2)c1 ZINC000015674144 291258567 /nfs/dbraw/zinc/25/85/67/291258567.db2.gz LJZZSIJCFKQNHB-MSOLQXFVSA-N 1 2 414.387 3.935 40 30 biogenic,in-vitro HHEBLO O=C(/C=C\c1ccccc1)CCN1CC[NH+](CCC(=O)/C=C\c2ccccc2)CC1 ZINC000031861046 527658253 /nfs/dbraw/zinc/65/82/53/527658253.db2.gz LHPSANGJHALMMV-XSYHWHKQSA-N 1 2 402.538 3.949 40 30 HHEBLO Cc1c(/[NH+]=C\c2ccc(N(CCC#N)CCC#N)cc2)c(=O)n(-c2ccccc2)n1C ZINC000018179476 558832699 /nfs/dbraw/zinc/83/26/99/558832699.db2.gz ZOESOGSBSIEMBN-IMRQLAEWSA-N 1 2 412.497 3.869 40 30 HHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1cccc(F)c1 ZINC000261361664 569413354 /nfs/dbraw/zinc/41/33/54/569413354.db2.gz AKTXGIORFXUOFF-NRFANRHFSA-O 1 2 423.493 3.857 40 30 HHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc(C)ccc1C ZINC000261364169 569413627 /nfs/dbraw/zinc/41/36/27/569413627.db2.gz JRBPFBLJNQSTJV-JOCHJYFZSA-O 1 2 419.530 3.945 40 30 HHEBLO CCOC(=O)C=C(C)[NH2+]Nc1oc(C=Cc2ccccc2)nc1P(=O)(OC)OC ZINC000027061821 520432554 /nfs/dbraw/zinc/43/25/54/520432554.db2.gz BUSXDABCCIBHBT-BYZGDSIHSA-N 1 2 421.390 3.697 40 30 HHEBLO CCCCc1[nH]c(CN2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)c[nH+]1 ZINC000585294928 568746761 /nfs/dbraw/zinc/74/67/61/568746761.db2.gz VZGNSZQAVQFNCZ-FQEVSTJZSA-N 1 2 402.506 3.890 40 30 HHEBLO CCCCc1[nH]cc(CN2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)[nH+]1 ZINC000585294928 568746763 /nfs/dbraw/zinc/74/67/63/568746763.db2.gz VZGNSZQAVQFNCZ-FQEVSTJZSA-N 1 2 402.506 3.890 40 30 HHEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCc2ccc(OC)cc2)CC1 ZINC000012116481 568993800 /nfs/dbraw/zinc/99/38/00/568993800.db2.gz ULLNIFRPYIHQPR-UHFFFAOYSA-N 1 2 418.541 3.806 40 30 HHEBLO C=CCN1CCN(Cc2[nH]cc[nH+]2)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O ZINC000019015319 569017743 /nfs/dbraw/zinc/01/77/43/569017743.db2.gz ZLEWNGCJEWOPJW-HXUWFJFHSA-N 1 2 406.555 3.827 40 30 HHEBLO C=CCN1CC[N@H+](Cc2ncc[nH]2)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O ZINC000019015319 569017744 /nfs/dbraw/zinc/01/77/44/569017744.db2.gz ZLEWNGCJEWOPJW-HXUWFJFHSA-N 1 2 406.555 3.827 40 30 HHEBLO C=CCN1CC[N@@H+](Cc2ncc[nH]2)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O ZINC000019015319 569017745 /nfs/dbraw/zinc/01/77/45/569017745.db2.gz ZLEWNGCJEWOPJW-HXUWFJFHSA-N 1 2 406.555 3.827 40 30 HHEBLO Cc1cc(C[N@@H+]2CC(F)(F)C[C@@]3(CCCN(c4cccc(C#N)c4)C3=O)C2)ccn1 ZINC000306133595 569386242 /nfs/dbraw/zinc/38/62/42/569386242.db2.gz MQJSOKQOFPQTHW-QFIPXVFZSA-N 1 2 410.468 3.916 40 30 HHEBLO Cc1cc(C[N@H+]2CC(F)(F)C[C@@]3(CCCN(c4cccc(C#N)c4)C3=O)C2)ccn1 ZINC000306133595 569386243 /nfs/dbraw/zinc/38/62/43/569386243.db2.gz MQJSOKQOFPQTHW-QFIPXVFZSA-N 1 2 410.468 3.916 40 30 HHEBLO N#Cc1cccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(Cc3ccc(F)cc3Cl)no2)c1 ZINC000015675092 291258562 /nfs/dbraw/zinc/25/85/62/291258562.db2.gz LCDXQOAUYBOQJO-MJGOQNOKSA-N 1 2 412.852 3.632 40 30 biogenic,in-vitro HHEBLO N#Cc1cccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(Cc3ccc(F)cc3Cl)no2)c1 ZINC000015675092 291258563 /nfs/dbraw/zinc/25/85/63/291258563.db2.gz LCDXQOAUYBOQJO-MJGOQNOKSA-N 1 2 412.852 3.632 40 30 biogenic,in-vitro HHEBLO NC(=[NH+]O[C@]1(c2ccccc2)OC(=O)C(O)=C1C(=O)c1ccccc1)c1ccccc1 ZINC000008652823 557798601 /nfs/dbraw/zinc/79/86/01/557798601.db2.gz AUBLNSUKFIHIEG-DEOSSOPVSA-N 1 2 414.417 3.638 40 30 HHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(C)s1 ZINC000261362485 569413374 /nfs/dbraw/zinc/41/33/74/569413374.db2.gz DJWWWFFAKBREMJ-IBGZPJMESA-O 1 2 411.532 3.698 40 30 HHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(C)cc1 ZINC000261363585 569413619 /nfs/dbraw/zinc/41/36/19/569413619.db2.gz HQVAPBFXMPRUHB-NRFANRHFSA-O 1 2 405.503 3.637 40 30 HHEBLO C=CC[NH+]1CCN([C@@H](c2nnnn2C2CCCCC2)c2ccccc2Cl)CC1 ZINC000020121693 560880854 /nfs/dbraw/zinc/88/08/54/560880854.db2.gz MRDVEIYTNVENGR-HXUWFJFHSA-N 1 2 400.958 3.725 40 30 HHEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2nc3ccccc3[nH]2)CC1 ZINC000072389601 568920291 /nfs/dbraw/zinc/92/02/91/568920291.db2.gz GSENLTIROSXMLD-UHFFFAOYSA-N 1 2 414.513 3.631 40 30 HHEBLO O=C(/C=C/c1ccccc1)CCN1CC[NH+](CCC(=O)/C=C/c2ccccc2)CC1 ZINC000023477034 527630875 /nfs/dbraw/zinc/63/08/75/527630875.db2.gz LHPSANGJHALMMV-PHEQNACWSA-N 1 2 402.538 3.949 40 30 HHEBLO C=CCN1CCN(Cc2[nH]cc[nH+]2)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O ZINC000019015321 569017769 /nfs/dbraw/zinc/01/77/69/569017769.db2.gz ZLEWNGCJEWOPJW-FQEVSTJZSA-N 1 2 406.555 3.827 40 30 HHEBLO C=CCN1CC[N@H+](Cc2ncc[nH]2)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O ZINC000019015321 569017770 /nfs/dbraw/zinc/01/77/70/569017770.db2.gz ZLEWNGCJEWOPJW-FQEVSTJZSA-N 1 2 406.555 3.827 40 30 HHEBLO C=CCN1CC[N@@H+](Cc2ncc[nH]2)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O ZINC000019015321 569017771 /nfs/dbraw/zinc/01/77/71/569017771.db2.gz ZLEWNGCJEWOPJW-FQEVSTJZSA-N 1 2 406.555 3.827 40 30 HHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1cccs1 ZINC000261363417 569413578 /nfs/dbraw/zinc/41/35/78/569413578.db2.gz HDIGQZMASVCRGH-IBGZPJMESA-O 1 2 411.532 3.780 40 30 HHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccccc1C ZINC000261365456 569413725 /nfs/dbraw/zinc/41/37/25/569413725.db2.gz SJZUCTZTYQQIJR-OAQYLSRUSA-O 1 2 405.503 3.637 40 30 HHEBLO N#CCCN(CCC#N)c1ccc(C=[NH+]NC2=NC(=O)[C@H](c3ccccc3)S2)cc1 ZINC000001616039 557276408 /nfs/dbraw/zinc/27/64/08/557276408.db2.gz LRBZWDYZQVUIKM-KXWHUPIZSA-N 1 2 416.510 3.615 40 30 HHEBLO CC(=CC(O)(C(F)(F)F)C(F)(F)F)[NH2+]Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000005566100 557662404 /nfs/dbraw/zinc/66/24/04/557662404.db2.gz ROFRLYREHGHRDM-SWNXQHNESA-N 1 2 404.223 3.537 40 30 HHEBLO C/C(=N/N(C)C)[C@H](C[NH+](C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O ZINC000104296315 559160092 /nfs/dbraw/zinc/16/00/92/559160092.db2.gz UCGJQBNQOAVGBX-SLSYROFWSA-N 1 2 407.514 3.746 40 30 HHEBLO S=C(NCC[N@@H+]1CCN2Cc3[nH]c4ccccc4c3C[C@@H]2C1)Nc1ccccc1 ZINC000022876889 526383363 /nfs/dbraw/zinc/38/33/63/526383363.db2.gz WWISTOOGKVSQGU-GOSISDBHSA-N 1 2 405.571 3.608 40 30 HHEBLO S=C(NCC[N@H+]1CCN2Cc3[nH]c4ccccc4c3C[C@@H]2C1)Nc1ccccc1 ZINC000022876889 526383367 /nfs/dbraw/zinc/38/33/67/526383367.db2.gz WWISTOOGKVSQGU-GOSISDBHSA-N 1 2 405.571 3.608 40 30 HHEBLO CCCCCCCCCCn1c(C[NH+]2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000101461840 559146997 /nfs/dbraw/zinc/14/69/97/559146997.db2.gz XPRRNDZLSCGBFW-UHFFFAOYSA-N 1 2 417.598 3.560 40 30 HHEBLO Cc1c(/[NH+]=C/c2ccc(N(CCC#N)CCC#N)cc2)c(=O)n(-c2ccccc2)n1C ZINC000103942081 559157313 /nfs/dbraw/zinc/15/73/13/559157313.db2.gz ZOESOGSBSIEMBN-OVVQPSECSA-N 1 2 412.497 3.869 40 30 HHEBLO CCCCc1[nH]c(CN2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)c[nH+]1 ZINC000585294930 568745917 /nfs/dbraw/zinc/74/59/17/568745917.db2.gz VZGNSZQAVQFNCZ-HXUWFJFHSA-N 1 2 402.506 3.890 40 30 HHEBLO CCCCc1[nH]cc(CN2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)[nH+]1 ZINC000585294930 568745918 /nfs/dbraw/zinc/74/59/18/568745918.db2.gz VZGNSZQAVQFNCZ-HXUWFJFHSA-N 1 2 402.506 3.890 40 30 HHEBLO C[N@@H+]1C[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1c1nc(-c2ccc(Cl)cc2)no1 ZINC000020464171 575366542 /nfs/dbraw/zinc/36/65/42/575366542.db2.gz WWPVAUGCFJHUHX-ROUUACIJSA-N 1 2 422.876 3.829 40 30 biogenic,in-vitro HHEBLO C[N@H+]1C[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1c1nc(-c2ccc(Cl)cc2)no1 ZINC000020464171 575366546 /nfs/dbraw/zinc/36/65/46/575366546.db2.gz WWPVAUGCFJHUHX-ROUUACIJSA-N 1 2 422.876 3.829 40 30 biogenic,in-vitro HHEBLO C[C@@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c([N+](=O)[O-])cc1/C=[NH+]/NC(N)=S ZINC000408976724 560660506 /nfs/dbraw/zinc/66/05/06/560660506.db2.gz SOIXGXJOMYYRDW-RHJMSYDWSA-N 1 2 418.567 3.520 40 30 HHEBLO C=CC[NH+]1CCN([C@H](c2nnnn2C2CCCCC2)c2ccccc2Cl)CC1 ZINC000020121695 560880842 /nfs/dbraw/zinc/88/08/42/560880842.db2.gz MRDVEIYTNVENGR-FQEVSTJZSA-N 1 2 400.958 3.725 40 30 HHEBLO C[C@@H]1CCCCN1CC(=O)Nc1sc2c(c1C#N)CC[N@@H+](Cc1ccccc1)C2 ZINC000008560194 569389860 /nfs/dbraw/zinc/38/98/60/569389860.db2.gz UYVZNYSAHOYQDK-QGZVFWFLSA-N 1 2 408.571 3.991 40 30 HHEBLO C[C@@H]1CCCCN1CC(=O)Nc1sc2c(c1C#N)CC[N@H+](Cc1ccccc1)C2 ZINC000008560194 569389862 /nfs/dbraw/zinc/38/98/62/569389862.db2.gz UYVZNYSAHOYQDK-QGZVFWFLSA-N 1 2 408.571 3.991 40 30 HHEBLO Cc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH+]c[nH]3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000013640680 558830935 /nfs/dbraw/zinc/83/09/35/558830935.db2.gz BJENKWXHSDAIIT-HXUWFJFHSA-N 1 2 405.429 3.678 40 30 HHEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCc2ccc(O)cc2)CC1 ZINC000072347674 568920349 /nfs/dbraw/zinc/92/03/49/568920349.db2.gz IQUBDYOVCBLTDU-UHFFFAOYSA-N 1 2 404.514 3.503 40 30 HHEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCc2ccccc2F)CC1 ZINC000012116507 568993712 /nfs/dbraw/zinc/99/37/12/568993712.db2.gz QZWPLYNUULZSDY-UHFFFAOYSA-N 1 2 406.505 3.937 40 30 HHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(C)cc1 ZINC000261363586 569059229 /nfs/dbraw/zinc/05/92/29/569059229.db2.gz HQVAPBFXMPRUHB-OAQYLSRUSA-O 1 2 405.503 3.637 40 30 HHEBLO COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)NN2c2nc(C)cc(C)[nH+]2)cc1OC ZINC000008558932 560755434 /nfs/dbraw/zinc/75/54/34/560755434.db2.gz XHAMWYQUBLCLKQ-NRFANRHFSA-N 1 2 408.502 3.820 40 30 HHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1sccc1C ZINC000261363174 569413547 /nfs/dbraw/zinc/41/35/47/569413547.db2.gz GGGHGCYVVPSMGM-LJQANCHMSA-O 1 2 411.532 3.698 40 30 HHEBLO COc1cc(/C=N\N2CC[NH+](Cc3ccccc3Cl)CC2)cc(OC)c1OC ZINC000030708125 522004504 /nfs/dbraw/zinc/00/45/04/522004504.db2.gz BMRQWPOSVXJERL-UCQKPKSFSA-N 1 2 403.910 3.518 40 30 HHEBLO N#CCCN(CCC#N)c1ccc(C=[NH+]NC2=NC(=O)[C@@H](c3ccccc3)S2)cc1 ZINC000001616041 557276375 /nfs/dbraw/zinc/27/63/75/557276375.db2.gz LRBZWDYZQVUIKM-UVPCLOGWSA-N 1 2 416.510 3.615 40 30 HHEBLO C/C(=N\N(C)C)[C@H](C[NH+](C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O ZINC000031841718 558752982 /nfs/dbraw/zinc/75/29/82/558752982.db2.gz UCGJQBNQOAVGBX-GZOYATSPSA-N 1 2 407.514 3.746 40 30 HHEBLO N#Cc1ccccc1S(=O)(=O)N1CCC2(CCn3c(-c4ccccc4)c[nH+]c32)CC1 ZINC000096080110 568687426 /nfs/dbraw/zinc/68/74/26/568687426.db2.gz JJSUQXIITRABRB-UHFFFAOYSA-N 1 2 418.522 3.548 40 30 HHEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2ccc(OC)cc2)CC1 ZINC000012116469 568993870 /nfs/dbraw/zinc/99/38/70/568993870.db2.gz XZBMRRQYZKMLGQ-UHFFFAOYSA-N 1 2 404.514 3.764 40 30 HHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1c[nH]nc1-c1ccccc1 ZINC000261365527 569413727 /nfs/dbraw/zinc/41/37/27/569413727.db2.gz SXNMBAUBRPYANM-HXUWFJFHSA-O 1 2 415.502 3.777 40 30 HHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2C=Cc1ccccc1 ZINC000261366386 569413925 /nfs/dbraw/zinc/41/39/25/569413925.db2.gz ZJHXFMBPPXYOLW-AIGDTVQASA-O 1 2 417.514 3.993 40 30 HHEBLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(Cl)cc3)c2CN1Cc1cccc(C#N)c1 ZINC000015707035 291250990 /nfs/dbraw/zinc/25/09/90/291250990.db2.gz SPXUNAMDJXTYLA-NRFANRHFSA-N 1 2 420.900 3.556 40 30 biogenic,in-vitro HHEBLO C=CC[NH+]1CCN(CC(=O)Nc2sc3c(c2C(=O)c2ccccc2C)CCC3)CC1 ZINC000020150857 518865593 /nfs/dbraw/zinc/86/55/93/518865593.db2.gz LLCFSPXUZSGDHA-UHFFFAOYSA-N 1 2 423.582 3.518 40 30 HHEBLO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408759039 559271598 /nfs/dbraw/zinc/27/15/98/559271598.db2.gz WVPKJKGPDVHWEC-CSMVZQPBSA-N 1 2 408.527 3.608 40 30 HHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc(C)ccc1C ZINC000261364170 569413540 /nfs/dbraw/zinc/41/35/40/569413540.db2.gz JRBPFBLJNQSTJV-QFIPXVFZSA-O 1 2 419.530 3.945 40 30 HHEBLO CC(=[NH+][N-]c1cc(C)[nH+]c2cc3c(cc12)OCO3)c1cn(C)n(-c2ccccc2)c1=O ZINC000005392938 557650322 /nfs/dbraw/zinc/65/03/22/557650322.db2.gz HRKIWEVPYGRBLN-MYYYXRDXSA-N 1 2 415.453 3.597 40 30 HHEBLO C=CCN1CC[N@@H+](Cc2cccc(C)n2)[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O ZINC000257290090 569059150 /nfs/dbraw/zinc/05/91/50/569059150.db2.gz QBNSWWGBYRFIPN-RUZDIDTESA-N 1 2 412.537 3.894 40 30 HHEBLO C=CCN1CC[N@H+](Cc2cccc(C)n2)[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O ZINC000257290090 569059151 /nfs/dbraw/zinc/05/91/51/569059151.db2.gz QBNSWWGBYRFIPN-RUZDIDTESA-N 1 2 412.537 3.894 40 30 HHEBLO