smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4ccc(F)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000020410638 521889514 /nfs/dbraw/zinc/88/95/14/521889514.db2.gz JPOZSMQKILBVIW-KGZWWPETSA-N 1 2 482.468 1.849 50 10 biogenic JDCALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4ccc(F)cc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020410638 521889520 /nfs/dbraw/zinc/88/95/20/521889520.db2.gz JPOZSMQKILBVIW-KGZWWPETSA-N 1 2 482.468 1.849 50 10 biogenic JDCALO COc1ccc(N2C(=O)NC(=O)C(=CNC[C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)C2=O)cc1 ZINC000002099542 554041969 /nfs/dbraw/zinc/04/19/69/554041969.db2.gz KZTLRQIDAKNVAY-UWKDKTGGSA-N 1 2 494.504 1.718 50 10 biogenic JDCALO COc1ccc(N2C(=O)NC(=O)C(=CNC[C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)C2=O)cc1 ZINC000002099542 554041971 /nfs/dbraw/zinc/04/19/71/554041971.db2.gz KZTLRQIDAKNVAY-UWKDKTGGSA-N 1 2 494.504 1.718 50 10 biogenic JDCALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4cccc(F)c4)C1=O)[N@H+](C)CC3)OCO2 ZINC000002106865 554047066 /nfs/dbraw/zinc/04/70/66/554047066.db2.gz YDTPXDHQRCTYKK-LPPOOGIUSA-N 1 2 482.468 1.849 50 10 biogenic JDCALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4cccc(F)c4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000002106865 554047069 /nfs/dbraw/zinc/04/70/69/554047069.db2.gz YDTPXDHQRCTYKK-LPPOOGIUSA-N 1 2 482.468 1.849 50 10 biogenic JDCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCc3cccnc3)c3cccnc3)CC2)cc1 ZINC000056896134 563206214 /nfs/dbraw/zinc/20/62/14/563206214.db2.gz PUSATCYBLPIPID-XMMPIXPASA-N 1 2 474.565 1.781 50 10 JDCALO COc1ccc(N2CC[NH+](CCNS(=O)(=O)c3ccc4oc(=O)c5ncn(C)c5c4c3)CC2)cc1 ZINC000062986977 569614927 /nfs/dbraw/zinc/61/49/27/569614927.db2.gz PNDFYWQOSYZGCW-UHFFFAOYSA-N 1 2 497.577 1.789 50 10 JDCALO CCNc1nc2nnc(SCC(=O)NC[C@](C)(CC)[NH+]3CCOCC3)n2c(NCC)n1 ZINC000040155452 569820738 /nfs/dbraw/zinc/82/07/38/569820738.db2.gz VVDYALIFCXOUEZ-IBGZPJMESA-N 1 2 451.601 1.092 50 10 JDCALO CC(=O)O[C@@H]1[C@@H]([NH+]2CCOCC2)c2c(O)c(/C=C/C(=O)N3CCOCC3)ccc2OC1(C)C ZINC000020805069 195228401 /nfs/dbraw/zinc/22/84/01/195228401.db2.gz HGDOEHXCRQGKOA-ZSTNYQKQSA-N 1 2 460.527 1.740 50 10 biogenic JDCALO COc1ccccc1N1C(=O)NC(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O ZINC000002145854 554066437 /nfs/dbraw/zinc/06/64/37/554066437.db2.gz SZNOMHVISQKAQU-JBXOJTMHSA-N 1 2 494.504 1.718 50 10 biogenic JDCALO COc1ccccc1N1C(=O)NC(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C1=O ZINC000002145854 554066439 /nfs/dbraw/zinc/06/64/39/554066439.db2.gz SZNOMHVISQKAQU-JBXOJTMHSA-N 1 2 494.504 1.718 50 10 biogenic JDCALO COCCN1C(=O)/C(=C/c2c(NCC[NH+]3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000009272528 555045105 /nfs/dbraw/zinc/04/51/05/555045105.db2.gz JAJKLTXBMJOOMQ-VKAVYKQESA-N 1 2 489.623 1.595 50 10 JDCALO COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCCCn3cc[nH+]c3)c3cccnc3)CC2)cc1 ZINC000013878758 555637868 /nfs/dbraw/zinc/63/78/68/555637868.db2.gz DMHPJFNYZQBAMY-XMMPIXPASA-N 1 2 491.596 1.473 50 10 JDCALO O=C(NCC[NH+]1CCOCC1)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000025499942 556218003 /nfs/dbraw/zinc/21/80/03/556218003.db2.gz KRGSGCRCPVLXIV-UHFFFAOYSA-N 1 2 450.473 1.163 50 10 JDCALO CN(C)c1ccc([C@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)[NH+]2CCOCC2)cc1 ZINC000019819072 556387380 /nfs/dbraw/zinc/38/73/80/556387380.db2.gz PTVZAEFKWGWSOS-QFIPXVFZSA-N 1 2 486.594 1.622 50 10 JDCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCc3cccnc3)c3ccco3)CC2)cc1 ZINC000056946110 563206356 /nfs/dbraw/zinc/20/63/56/563206356.db2.gz CPJZWVJTNMLHGU-JOCHJYFZSA-N 1 2 463.538 1.979 50 10 JDCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NC[C@H]3CCCO3)c3ccco3)CC2)cc1 ZINC000056946144 563206362 /nfs/dbraw/zinc/20/63/62/563206362.db2.gz IQTYCSKDJDARAX-NHCUHLMSSA-N 1 2 456.543 1.563 50 10 JDCALO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3cccc(C)c3)CC2)cc1 ZINC000054313895 569589937 /nfs/dbraw/zinc/58/99/37/569589937.db2.gz LUBRKXKVFVQHQT-HSZRJFAPSA-N 1 2 479.581 1.481 50 10 JDCALO COCCCN1C(=O)/C(=C\c2c(NCC[NH+]3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000033928786 569637875 /nfs/dbraw/zinc/63/78/75/569637875.db2.gz SIOOEAONBBHKHG-BMRADRMJSA-N 1 2 489.623 1.676 50 10 JDCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCC(=O)N4CCSCC4)co3)CC2)cc1 ZINC000036359171 569772475 /nfs/dbraw/zinc/77/24/75/569772475.db2.gz VNZMJGXZXAMGPY-UHFFFAOYSA-N 1 2 459.568 1.925 50 10 JDCALO Cc1cc(C(=O)C[NH+]2CCC(O)CC2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000021581834 195317328 /nfs/dbraw/zinc/31/73/28/195317328.db2.gz FBEBZVPKKWZLEI-UHFFFAOYSA-N 1 2 461.584 1.754 50 10 JDCALO COc1ccc(N2CC[NH+](CCNC(=O)c3nn(-c4ccccc4)c4c3ncn(C)c4=O)CC2)cc1 ZINC000064998210 524423785 /nfs/dbraw/zinc/42/37/85/524423785.db2.gz SYMJUCXIDAROJW-UHFFFAOYSA-N 1 2 487.564 1.680 50 10 JDCALO Cc1ccc(N2C(=O)C(=CNCC[NH+]3CCN(C(=O)c4ccccc4)CC3)C(=O)NC2=S)cc1 ZINC000020479804 524918521 /nfs/dbraw/zinc/91/85/21/524918521.db2.gz WSNXYTGMJFNUEV-FXBPSFAMSA-N 1 2 477.590 1.674 50 10 JDCALO O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNCCCn1cc[nH+]c1 ZINC000002240845 554109667 /nfs/dbraw/zinc/10/96/67/554109667.db2.gz PHDHXHZPQCVJGZ-GXDHUFHOSA-N 1 2 465.251 1.634 50 10 JDCALO O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNCCCn1cc[nH+]c1 ZINC000019949607 555566366 /nfs/dbraw/zinc/56/63/66/555566366.db2.gz PHDHXHZPQCVJGZ-UVTDQMKNSA-N 1 2 465.251 1.634 50 10 JDCALO COCCN1C(=O)/C(=C/c2c(NCC[NH+]3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000020102091 555634590 /nfs/dbraw/zinc/63/45/90/555634590.db2.gz DLXJXTMSLSJUEI-PEZBUJJGSA-N 1 2 475.596 1.286 50 10 JDCALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(C4CCCCC4)C1=O)[N@H+](C)CC3)OCO2 ZINC000020113356 555651025 /nfs/dbraw/zinc/65/10/25/555651025.db2.gz OKUUVXMJSOFYQV-ZFOVBUMHSA-N 1 2 470.526 1.838 50 10 biogenic JDCALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(C4CCCCC4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020113356 555651028 /nfs/dbraw/zinc/65/10/28/555651028.db2.gz OKUUVXMJSOFYQV-ZFOVBUMHSA-N 1 2 470.526 1.838 50 10 biogenic JDCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCc3ccncc3)c3cccnc3)CC2)cc1 ZINC000016953846 556184715 /nfs/dbraw/zinc/18/47/15/556184715.db2.gz QDRPZJAAXZQTFQ-DEOSSOPVSA-N 1 2 474.565 1.781 50 10 JDCALO COc1ccc(N2CCN(c3[nH+]cnc4c3cnn4CCNC(=O)c3cc(C)on3)CC2)cc1 ZINC000017014131 556204283 /nfs/dbraw/zinc/20/42/83/556204283.db2.gz HKRHBHDNZSZNOC-UHFFFAOYSA-N 1 2 462.514 1.888 50 10 JDCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NC[C@@H]3CCCO3)c3ccco3)CC2)cc1 ZINC000056946136 563206330 /nfs/dbraw/zinc/20/63/30/563206330.db2.gz IQTYCSKDJDARAX-SFTDATJTSA-N 1 2 456.543 1.563 50 10 JDCALO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3cccc(C)c3)CC2)cc1 ZINC000054313897 569589963 /nfs/dbraw/zinc/58/99/63/569589963.db2.gz LUBRKXKVFVQHQT-QHCPKHFHSA-N 1 2 479.581 1.481 50 10 JDCALO CCCCC(=O)N1CCN(c2nc(C[NH+]3CCN(c4ccc(OC)cc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926435 569729509 /nfs/dbraw/zinc/72/95/09/569729509.db2.gz SZRRPRGECWKDNN-UHFFFAOYSA-N 1 2 468.602 1.940 50 10 JDCALO CCNc1nc2nnc(SCC(=O)NC[C@@](C)(CC)[NH+]3CCOCC3)n2c(NCC)n1 ZINC000040155453 569820622 /nfs/dbraw/zinc/82/06/22/569820622.db2.gz VVDYALIFCXOUEZ-LJQANCHMSA-N 1 2 451.601 1.092 50 10 JDCALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4ccc(F)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000020410641 521889556 /nfs/dbraw/zinc/88/95/56/521889556.db2.gz JPOZSMQKILBVIW-BRVCPTFNSA-N 1 2 482.468 1.849 50 10 biogenic JDCALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4ccc(F)cc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020410641 521889568 /nfs/dbraw/zinc/88/95/68/521889568.db2.gz JPOZSMQKILBVIW-BRVCPTFNSA-N 1 2 482.468 1.849 50 10 biogenic JDCALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4ccc(F)cc4)C1=O)[N+](C)(C)CC3)OCO2 ZINC000002153021 554071112 /nfs/dbraw/zinc/07/11/12/554071112.db2.gz VCKHSXDDMLZCCN-GOSISDBHSA-O 1 2 497.503 1.993 50 10 biogenic JDCALO COc1ccc(N2C(=O)NC(=O)C(=CNC[C@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)C2=O)cc1 ZINC000020113058 555650611 /nfs/dbraw/zinc/65/06/11/555650611.db2.gz KZTLRQIDAKNVAY-PNDHZVEESA-N 1 2 494.504 1.718 50 10 biogenic JDCALO COc1ccc(N2C(=O)NC(=O)C(=CNC[C@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)C2=O)cc1 ZINC000020113058 555650615 /nfs/dbraw/zinc/65/06/15/555650615.db2.gz KZTLRQIDAKNVAY-PNDHZVEESA-N 1 2 494.504 1.718 50 10 biogenic JDCALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(C4CCCCC4)C1=O)[N@H+](C)CC3)OCO2 ZINC000020113354 555651089 /nfs/dbraw/zinc/65/10/89/555651089.db2.gz OKUUVXMJSOFYQV-NIFLVVHWSA-N 1 2 470.526 1.838 50 10 biogenic JDCALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(C4CCCCC4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020113354 555651093 /nfs/dbraw/zinc/65/10/93/555651093.db2.gz OKUUVXMJSOFYQV-NIFLVVHWSA-N 1 2 470.526 1.838 50 10 biogenic JDCALO O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNCC[NH+]1CCCCC1 ZINC000023468489 556073469 /nfs/dbraw/zinc/07/34/69/556073469.db2.gz RJCXMOKTPAPZLD-QINSGFPZSA-N 1 2 468.295 1.833 50 10 JDCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCc3ccncc3)c3cccnc3)CC2)cc1 ZINC000016953848 556184671 /nfs/dbraw/zinc/18/46/71/556184671.db2.gz QDRPZJAAXZQTFQ-XMMPIXPASA-N 1 2 474.565 1.781 50 10 JDCALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4cccc(F)c4)C1=O)[N@H+](C)CC3)OCO2 ZINC000019363398 556345430 /nfs/dbraw/zinc/34/54/30/556345430.db2.gz YDTPXDHQRCTYKK-RNIVLKNTSA-N 1 2 482.468 1.849 50 10 biogenic JDCALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4cccc(F)c4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000019363398 556345432 /nfs/dbraw/zinc/34/54/32/556345432.db2.gz YDTPXDHQRCTYKK-RNIVLKNTSA-N 1 2 482.468 1.849 50 10 biogenic JDCALO CN(C)c1ccc([C@@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)[NH+]2CCOCC2)cc1 ZINC000019819070 556387265 /nfs/dbraw/zinc/38/72/65/556387265.db2.gz PTVZAEFKWGWSOS-JOCHJYFZSA-N 1 2 486.594 1.622 50 10 JDCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCC(OC)OC)c3ccco3)CC2)cc1 ZINC000056946065 563206350 /nfs/dbraw/zinc/20/63/50/563206350.db2.gz HBRZAGFXFCLPPK-IBGZPJMESA-N 1 2 460.531 1.003 50 10 JDCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCCCN3CCCC3=O)c3ccco3)CC2)cc1 ZINC000056946229 569593066 /nfs/dbraw/zinc/59/30/66/569593066.db2.gz ZIMDQOHSXKBPBG-QFIPXVFZSA-N 1 2 497.596 1.396 50 10 JDCALO COc1ccccc1N1C(=O)NC(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O ZINC000104094154 569840772 /nfs/dbraw/zinc/84/07/72/569840772.db2.gz SZNOMHVISQKAQU-JMPLCFMRSA-N 1 2 494.504 1.718 50 10 JDCALO COc1ccccc1N1C(=O)NC(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C1=O ZINC000104094154 569840773 /nfs/dbraw/zinc/84/07/73/569840773.db2.gz SZNOMHVISQKAQU-JMPLCFMRSA-N 1 2 494.504 1.718 50 10 JDCALO CC(=O)O[C@@H]1[C@H]([NH+]2CCOCC2)c2c(O)c(/C=C/C(=O)N3CCOCC3)ccc2OC1(C)C ZINC000020805077 195228291 /nfs/dbraw/zinc/22/82/91/195228291.db2.gz HGDOEHXCRQGKOA-QAMVVPEXSA-N 1 2 460.527 1.740 50 10 biogenic JDCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCc3ccccn3)c3cccnc3)CC2)cc1 ZINC000020485657 524431033 /nfs/dbraw/zinc/43/10/33/524431033.db2.gz DLJXHNJUHCBGJH-DEOSSOPVSA-N 1 2 474.565 1.781 50 10 JDCALO COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCCCn3cc[nH+]c3)c3ccco3)CC2)cc1 ZINC000009828994 555527325 /nfs/dbraw/zinc/52/73/25/555527325.db2.gz FUSNUPFDNJRHMO-QFIPXVFZSA-N 1 2 480.569 1.671 50 10 JDCALO COCCCN1C(=O)/C(=C/c2c(NCC[NH+]3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000020065801 555625539 /nfs/dbraw/zinc/62/55/39/555625539.db2.gz SIOOEAONBBHKHG-ICFOKQHNSA-N 1 2 489.623 1.676 50 10 JDCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCc3cccnc3)c3cccnc3)CC2)cc1 ZINC000056896133 563206216 /nfs/dbraw/zinc/20/62/16/563206216.db2.gz PUSATCYBLPIPID-DEOSSOPVSA-N 1 2 474.565 1.781 50 10 JDCALO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(F)cc3)CC2)cc1 ZINC000054313898 569589857 /nfs/dbraw/zinc/58/98/57/569589857.db2.gz HJJQPHGPUIGTBO-QFIPXVFZSA-N 1 2 483.544 1.312 50 10 JDCALO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc(F)cc3)CC2)cc1 ZINC000054313900 569589959 /nfs/dbraw/zinc/58/99/59/569589959.db2.gz HJJQPHGPUIGTBO-JOCHJYFZSA-N 1 2 483.544 1.312 50 10 JDCALO COc1ccccc1[C@H]1CC(c2cccn2C)=NN1C(=O)CN(CC[NH+]1CCOCC1)C(C)=O ZINC000035962964 569737827 /nfs/dbraw/zinc/73/78/27/569737827.db2.gz ZEWAJQJPNCUPBD-HSZRJFAPSA-N 1 2 467.570 1.892 50 10 JDCALO COc1ccc([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(CC[NH+]2CCOCC2)C(C)=O)cc1 ZINC000035963685 569738087 /nfs/dbraw/zinc/73/80/87/569738087.db2.gz YKDLAEXFJHXMFY-DEOSSOPVSA-N 1 2 467.570 1.892 50 10 JDCALO OCC[NH+]1CCN(Cc2cc(I)cc(I)c2O)CC1 ZINC000048311426 569845664 /nfs/dbraw/zinc/84/56/64/569845664.db2.gz SPYBFWUNXJEPLB-UHFFFAOYSA-N 1 2 488.107 1.711 50 10 JDCALO CNC(=S)N1CC[NH+](CCNC=C2C(=O)NC(=O)N(c3cccc4ccccc43)C2=O)CC1 ZINC000020461236 521932093 /nfs/dbraw/zinc/93/20/93/521932093.db2.gz IKENCOJPMXXDLG-OBGWFSINSA-N 1 2 466.567 1.018 50 10 JDCALO COc1ccccc1N1C(=O)NC(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O ZINC000020410757 524536242 /nfs/dbraw/zinc/53/62/42/524536242.db2.gz SZNOMHVISQKAQU-HKBKRHGFSA-N 1 2 494.504 1.718 50 10 biogenic JDCALO COc1ccccc1N1C(=O)NC(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C1=O ZINC000020410757 524536252 /nfs/dbraw/zinc/53/62/52/524536252.db2.gz SZNOMHVISQKAQU-HKBKRHGFSA-N 1 2 494.504 1.718 50 10 biogenic JDCALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(CCc4ccccc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000002145666 554066406 /nfs/dbraw/zinc/06/64/06/554066406.db2.gz YUEJVCDFIXZBTI-CWDSQJGSSA-N 1 2 492.532 1.748 50 10 biogenic JDCALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(CCc4ccccc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000002145666 554066407 /nfs/dbraw/zinc/06/64/07/554066407.db2.gz YUEJVCDFIXZBTI-CWDSQJGSSA-N 1 2 492.532 1.748 50 10 biogenic JDCALO CC[NH+](CC)CCNC=C1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O ZINC000002303291 554140786 /nfs/dbraw/zinc/14/07/86/554140786.db2.gz UNDCHRYYOILBAR-SDNWHVSQSA-N 1 2 456.284 1.689 50 10 JDCALO COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCCCn3cc[nH+]c3)c3ccco3)CC2)cc1 ZINC000009828995 555527307 /nfs/dbraw/zinc/52/73/07/555527307.db2.gz FUSNUPFDNJRHMO-JOCHJYFZSA-N 1 2 480.569 1.671 50 10 JDCALO CCNC(=S)N1CC[NH+](CCNC(C)=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)CC1 ZINC000019899357 555535070 /nfs/dbraw/zinc/53/50/70/555535070.db2.gz HHPFTRPJZSFCLG-CYVLTUHYSA-N 1 2 459.576 1.693 50 10 JDCALO COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCCCn3cc[nH+]c3)c3cccnc3)CC2)cc1 ZINC000013878757 555637942 /nfs/dbraw/zinc/63/79/42/555637942.db2.gz DMHPJFNYZQBAMY-DEOSSOPVSA-N 1 2 491.596 1.473 50 10 JDCALO COc1ccc(N2CCN(c3[nH+]cnc4c3cnn4CCNC(=O)c3snnc3C)CC2)cc1 ZINC000011666062 555796019 /nfs/dbraw/zinc/79/60/19/555796019.db2.gz VZRXPQOHLNEULZ-UHFFFAOYSA-N 1 2 479.570 1.751 50 10 JDCALO O=C(COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1)NCc1ccc(N2CCOCC2)cc1 ZINC000015002853 555847889 /nfs/dbraw/zinc/84/78/89/555847889.db2.gz WWSFLLRLYMYMBS-UHFFFAOYSA-N 1 2 489.580 1.730 50 10 JDCALO CCOC(CNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1)OCC ZINC000056946193 563206345 /nfs/dbraw/zinc/20/63/45/563206345.db2.gz WIGMLMZJNOFJOH-OAQYLSRUSA-N 1 2 488.585 1.783 50 10 JDCALO COc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000054313904 569589942 /nfs/dbraw/zinc/58/99/42/569589942.db2.gz QQKMRIRIDHMQPC-QHCPKHFHSA-N 1 2 495.580 1.182 50 10 JDCALO COc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000054313902 569589944 /nfs/dbraw/zinc/58/99/44/569589944.db2.gz QQKMRIRIDHMQPC-HSZRJFAPSA-N 1 2 495.580 1.182 50 10 JDCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCC(=O)N4CCNC(=O)C4)co3)CC2)cc1 ZINC000079493946 569707645 /nfs/dbraw/zinc/70/76/45/569707645.db2.gz AEJWJOLYVWYLBA-UHFFFAOYSA-N 1 2 456.499 1.148 50 10 JDCALO CC(=O)O[C@H]1[C@H]([NH+]2CCOCC2)c2c(O)c(/C=C/C(=O)N3CCOCC3)ccc2OC1(C)C ZINC000020805080 195228318 /nfs/dbraw/zinc/22/83/18/195228318.db2.gz HGDOEHXCRQGKOA-HFXRWLNHSA-N 1 2 460.527 1.740 50 10 biogenic JDCALO CC(=O)O[C@H]1[C@@H]([NH+]2CCOCC2)c2c(O)c(/C=C/C(=O)N3CCOCC3)ccc2OC1(C)C ZINC000020805073 195228388 /nfs/dbraw/zinc/22/83/88/195228388.db2.gz HGDOEHXCRQGKOA-PIWTZRCISA-N 1 2 460.527 1.740 50 10 biogenic JDCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCc3ccccn3)c3cccnc3)CC2)cc1 ZINC000020485660 524435053 /nfs/dbraw/zinc/43/50/53/524435053.db2.gz DLJXHNJUHCBGJH-XMMPIXPASA-N 1 2 474.565 1.781 50 10 JDCALO COc1cccc(N2C(=O)NC(=O)C(=CNC[C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)C2=O)c1 ZINC000002099491 554042022 /nfs/dbraw/zinc/04/20/22/554042022.db2.gz NHGYSPDUAZAMPI-UWKDKTGGSA-N 1 2 494.504 1.718 50 10 biogenic JDCALO COc1cccc(N2C(=O)NC(=O)C(=CNC[C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)C2=O)c1 ZINC000002099491 554042024 /nfs/dbraw/zinc/04/20/24/554042024.db2.gz NHGYSPDUAZAMPI-UWKDKTGGSA-N 1 2 494.504 1.718 50 10 biogenic JDCALO COc1cccc(N2C(=O)NC(=O)C(=CNC[C@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)C2=O)c1 ZINC000020113044 555650646 /nfs/dbraw/zinc/65/06/46/555650646.db2.gz NHGYSPDUAZAMPI-PNDHZVEESA-N 1 2 494.504 1.718 50 10 biogenic JDCALO COc1cccc(N2C(=O)NC(=O)C(=CNC[C@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)C2=O)c1 ZINC000020113044 555650648 /nfs/dbraw/zinc/65/06/48/555650648.db2.gz NHGYSPDUAZAMPI-PNDHZVEESA-N 1 2 494.504 1.718 50 10 biogenic JDCALO CCN1C(=O)/C(=C/c2c(NCC[NH+]3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000020131133 555656110 /nfs/dbraw/zinc/65/61/10/555656110.db2.gz KSXYRCIDDHSXBS-SSZFMOIBSA-N 1 2 459.597 1.968 50 10 JDCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCc3ccncc3)c3ccco3)CC2)cc1 ZINC000056946114 563206339 /nfs/dbraw/zinc/20/63/39/563206339.db2.gz MMAKXORWTGUHRC-JOCHJYFZSA-N 1 2 463.538 1.979 50 10 JDCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCc3cccnc3)c3ccco3)CC2)cc1 ZINC000056946108 563206341 /nfs/dbraw/zinc/20/63/41/563206341.db2.gz CPJZWVJTNMLHGU-QFIPXVFZSA-N 1 2 463.538 1.979 50 10 JDCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCc3ccncc3)c3ccco3)CC2)cc1 ZINC000056946112 563206369 /nfs/dbraw/zinc/20/63/69/563206369.db2.gz MMAKXORWTGUHRC-QFIPXVFZSA-N 1 2 463.538 1.979 50 10 JDCALO CCOC(CNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1)OCC ZINC000056946191 563206372 /nfs/dbraw/zinc/20/63/72/563206372.db2.gz WIGMLMZJNOFJOH-NRFANRHFSA-N 1 2 488.585 1.783 50 10 JDCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NC[C@H]3CCCO3)c3ccco3)CC2)cc1 ZINC000056946141 563206374 /nfs/dbraw/zinc/20/63/74/563206374.db2.gz IQTYCSKDJDARAX-RTWAWAEBSA-N 1 2 456.543 1.563 50 10 JDCALO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccccc3)CC2)cc1 ZINC000054277991 569589597 /nfs/dbraw/zinc/58/95/97/569589597.db2.gz HDSDRRFVGVARML-JOCHJYFZSA-N 1 2 465.554 1.173 50 10 JDCALO COc1ccccc1[C@@H]1CC(c2cccn2C)=NN1C(=O)CN(CC[NH+]1CCOCC1)C(C)=O ZINC000035962962 569737877 /nfs/dbraw/zinc/73/78/77/569737877.db2.gz ZEWAJQJPNCUPBD-QHCPKHFHSA-N 1 2 467.570 1.892 50 10 JDCALO COc1ccc([C@H]2CC(c3cccn3C)=NN2C(=O)CN(CC[NH+]2CCOCC2)C(C)=O)cc1 ZINC000035963687 569738038 /nfs/dbraw/zinc/73/80/38/569738038.db2.gz YKDLAEXFJHXMFY-XMMPIXPASA-N 1 2 467.570 1.892 50 10 JDCALO CCOC(=O)N1CCC(Nc2c(=O)c(=O)c2NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000101535713 569801330 /nfs/dbraw/zinc/80/13/30/569801330.db2.gz WNTXFYVVFZIICN-UHFFFAOYSA-N 1 2 499.612 1.948 50 10 JDCALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(CCc4ccccc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000020410733 521890588 /nfs/dbraw/zinc/89/05/88/521890588.db2.gz YUEJVCDFIXZBTI-LJLZWOEMSA-N 1 2 492.532 1.748 50 10 biogenic JDCALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(CCc4ccccc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020410733 521890600 /nfs/dbraw/zinc/89/06/00/521890600.db2.gz YUEJVCDFIXZBTI-LJLZWOEMSA-N 1 2 492.532 1.748 50 10 biogenic JDCALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(N4CCOCC4)cc3)c2)CC1 ZINC000065364133 523916750 /nfs/dbraw/zinc/91/67/50/523916750.db2.gz SZEYWQFUPURJPX-UHFFFAOYSA-N 1 2 458.584 1.389 50 10 JDCALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4ccc(F)cc4)C1=O)[N+](C)(C)CC3)OCO2 ZINC000002153026 554071051 /nfs/dbraw/zinc/07/10/51/554071051.db2.gz VCKHSXDDMLZCCN-SFHVURJKSA-O 1 2 497.503 1.993 50 10 biogenic JDCALO O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNCC[NH+]1CCCCC1 ZINC000002375220 554173071 /nfs/dbraw/zinc/17/30/71/554173071.db2.gz RJCXMOKTPAPZLD-NTCAYCPXSA-N 1 2 468.295 1.833 50 10 JDCALO O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNCCC[NH+]1CCOCC1 ZINC000020291695 555761952 /nfs/dbraw/zinc/76/19/52/555761952.db2.gz BGJSZUYLVHMBSQ-NTCAYCPXSA-N 1 2 484.294 1.070 50 10 JDCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NC[C@@H]3CCCO3)c3ccco3)CC2)cc1 ZINC000056946138 563206328 /nfs/dbraw/zinc/20/63/28/563206328.db2.gz IQTYCSKDJDARAX-LEWJYISDSA-N 1 2 456.543 1.563 50 10 JDCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCC(OC)OC)c3ccco3)CC2)cc1 ZINC000056946067 563206337 /nfs/dbraw/zinc/20/63/37/563206337.db2.gz HBRZAGFXFCLPPK-LJQANCHMSA-N 1 2 460.531 1.003 50 10 JDCALO CCN(C(=O)C[NH+]1CCN(c2ccc(OC)cc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000059946707 563209443 /nfs/dbraw/zinc/20/94/43/563209443.db2.gz UATQUTDNPALUPY-UHFFFAOYSA-N 1 2 492.580 1.351 50 10 JDCALO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccccc3)CC2)cc1 ZINC000054277988 569589542 /nfs/dbraw/zinc/58/95/42/569589542.db2.gz HDSDRRFVGVARML-QFIPXVFZSA-N 1 2 465.554 1.173 50 10 JDCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCc3ccccn3)c3ccco3)CC2)cc1 ZINC000056946107 569593096 /nfs/dbraw/zinc/59/30/96/569593096.db2.gz XIVCVZBLPLWCKM-JOCHJYFZSA-N 1 2 463.538 1.979 50 10 JDCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCCCN3CCCC3=O)c3ccco3)CC2)cc1 ZINC000056946231 569593108 /nfs/dbraw/zinc/59/31/08/569593108.db2.gz ZIMDQOHSXKBPBG-JOCHJYFZSA-N 1 2 497.596 1.396 50 10 JDCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCc3ccccn3)c3ccco3)CC2)cc1 ZINC000056946105 569593120 /nfs/dbraw/zinc/59/31/20/569593120.db2.gz XIVCVZBLPLWCKM-QFIPXVFZSA-N 1 2 463.538 1.979 50 10 JDCALO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)NCc3ccc(N4CCOCC4)cc3)cc2)CC1 ZINC000067630006 569688894 /nfs/dbraw/zinc/68/88/94/569688894.db2.gz MRBFVAXEOBQNOR-UHFFFAOYSA-N 1 2 472.611 1.530 50 10 JDCALO