smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](C[NH+]1CCOCC1)C(=O)NC1CC[NH+](Cc2cc(-c3ccccc3F)nn2C)CC1 ZINC000019456306 556765841 /nfs/dbraw/zinc/76/58/41/556765841.db2.gz QRCZFYHVOQAFOD-GOSISDBHSA-N 2 2 443.567 2.275 40 0 IEABLP C[C@@H](C[NH+]1CCOCC1)C(=O)NC1CC[NH+](Cc2cc(-c3ccccc3F)nn2C)CC1 ZINC000019456304 556765862 /nfs/dbraw/zinc/76/58/62/556765862.db2.gz QRCZFYHVOQAFOD-SFHVURJKSA-N 2 2 443.567 2.275 40 0 IEABLP Cc1cccc(Nc2ccc(C3CC[NH+](CC(=O)N4CCC(C(N)=O)CC4)CC3)nc2)[nH+]1 ZINC000072374221 556947485 /nfs/dbraw/zinc/94/74/85/556947485.db2.gz ALICLLTYVKBCNS-UHFFFAOYSA-N 2 2 436.560 2.432 40 0 IEABLP Cc1cc(N2CC[C@](O)(CN(C)C(=O)c3cccc(OCCC[NH3+])c3)C2)c2cnccc2[nH+]1 ZINC000257280311 568702386 /nfs/dbraw/zinc/70/23/86/568702386.db2.gz OKIWQYBVXYUUGE-VWLOTQADSA-N 2 2 449.555 2.379 40 0 IEABLP C[NH+]1CCN(c2ccc(NC(=O)C[N@@H+]3CCC[C@H]3c3cncc(-n4ccnc4)n3)cc2)CC1 ZINC000257285450 568704766 /nfs/dbraw/zinc/70/47/66/568704766.db2.gz PHCSBGTVCDPUAE-QFIPXVFZSA-N 2 2 446.559 2.190 40 0 IEABLP C[NH+]1CCN(c2ccc(NC(=O)C[N@H+]3CCC[C@H]3c3cncc(-n4ccnc4)n3)cc2)CC1 ZINC000257285450 568704767 /nfs/dbraw/zinc/70/47/67/568704767.db2.gz PHCSBGTVCDPUAE-QFIPXVFZSA-N 2 2 446.559 2.190 40 0 IEABLP [NH3+]CCCOc1ccc(C(=O)NCC2(O)CCN(c3cc[nH+]c4ccncc43)CC2)cc1 ZINC000257297403 568710192 /nfs/dbraw/zinc/71/01/92/568710192.db2.gz RHCXQVYJRFQUSL-UHFFFAOYSA-N 2 2 435.528 2.119 40 0 IEABLP Cc1cc(N2CCC[C@](O)(CNC(=O)c3ccc(OCC[NH3+])cc3)C2)c2cnccc2[nH+]1 ZINC000257335130 568726661 /nfs/dbraw/zinc/72/66/61/568726661.db2.gz YIUMZZMNTAMVQY-DEOSSOPVSA-N 2 2 435.528 2.037 40 0 IEABLP CC(C)Nc1nc(NCC[NH+]2CCOCC2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329031259 568809849 /nfs/dbraw/zinc/80/98/49/568809849.db2.gz QICHXHGIUQNSGQ-UHFFFAOYSA-N 2 2 425.455 2.450 40 0 IEABLP OCCNc1nc(NCCC2CC[NH2+]CC2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329050152 568810594 /nfs/dbraw/zinc/81/05/94/568810594.db2.gz UTKYKUFNQCDZAA-UHFFFAOYSA-N 2 2 425.455 2.092 40 0 IEABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+][C@H]1c1ccc(F)cc1 ZINC000020674679 521093749 /nfs/dbraw/zinc/09/37/49/521093749.db2.gz FXLXXRLTQAYOKT-SFTDATJTSA-N 2 2 438.503 2.350 40 0 IEABLP C[NH+]1CCN(C2=[NH+][C@@H](c3ccco3)C3=C(N2)C(=O)N(c2ccc(Cl)cc2)C3=O)CC1 ZINC000009287452 557183229 /nfs/dbraw/zinc/18/32/29/557183229.db2.gz SOIBYWKZPVULNN-KRWDZBQOSA-N 2 2 425.876 2.008 40 0 IEABLP COc1ccc(C[N@H+](C)C[C@@]2(O)CC[NH+](Cc3ccc(OCCO)c(OC)c3)C2)cc1 ZINC000585269631 557212360 /nfs/dbraw/zinc/21/23/60/557212360.db2.gz DPGDEQJMBMSFFG-DEOSSOPVSA-N 2 2 430.545 2.144 40 0 IEABLP COc1ccc(C[N@@H+](C)C[C@@]2(O)CC[NH+](Cc3ccc(OCCO)c(OC)c3)C2)cc1 ZINC000585269631 557212364 /nfs/dbraw/zinc/21/23/64/557212364.db2.gz DPGDEQJMBMSFFG-DEOSSOPVSA-N 2 2 430.545 2.144 40 0 IEABLP COc1ccc(C[NH+](C)C[C@@]2(O)CC[N@H+](Cc3ccc(OCCO)c(OC)c3)C2)cc1 ZINC000585269631 557212367 /nfs/dbraw/zinc/21/23/67/557212367.db2.gz DPGDEQJMBMSFFG-DEOSSOPVSA-N 2 2 430.545 2.144 40 0 IEABLP COc1ccc(C[NH+](C)C[C@@]2(O)CC[N@@H+](Cc3ccc(OCCO)c(OC)c3)C2)cc1 ZINC000585269631 557212370 /nfs/dbraw/zinc/21/23/70/557212370.db2.gz DPGDEQJMBMSFFG-DEOSSOPVSA-N 2 2 430.545 2.144 40 0 IEABLP COc1cc(C[N@@H+]2CC[C@@](O)(C[NH+]3CCC(F)(F)CC3)C2)ccc1OCC[NH+](C)C ZINC000585270616 568617188 /nfs/dbraw/zinc/61/71/88/568617188.db2.gz AFPDRQZLMKRWLM-OAQYLSRUSA-N 3 2 427.536 2.304 40 0 IEABLP COc1cc(C[N@H+]2CC[C@@](O)(C[NH+]3CCC(F)(F)CC3)C2)ccc1OCC[NH+](C)C ZINC000585270616 568617190 /nfs/dbraw/zinc/61/71/90/568617190.db2.gz AFPDRQZLMKRWLM-OAQYLSRUSA-N 3 2 427.536 2.304 40 0 IEABLP CN(C[C@@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)c1cccc(OCC[NH3+])c1 ZINC000257243484 568685505 /nfs/dbraw/zinc/68/55/05/568685505.db2.gz IHFCGQDHGZBWNC-DEOSSOPVSA-N 2 2 435.528 2.071 40 0 IEABLP Cc1cc(N2CCC(O)(CN(C)C(=O)c3ccc(OCC[NH3+])cc3)CC2)c2cnccc2[nH+]1 ZINC000257255794 568691362 /nfs/dbraw/zinc/69/13/62/568691362.db2.gz KIWQHBFZDIXJOG-UHFFFAOYSA-N 2 2 449.555 2.379 40 0 IEABLP Cc1cc(N2CC[C@](O)(CN(C)C(=O)c3ccc(OCCC[NH3+])cc3)C2)c2cnccc2[nH+]1 ZINC000257305291 568713472 /nfs/dbraw/zinc/71/34/72/568713472.db2.gz SPHGDHHNYSYDMI-VWLOTQADSA-N 2 2 449.555 2.379 40 0 IEABLP Cc1cc(N2CCC[C@@](O)(CNC(=O)c3cccc(OCCC[NH3+])c3)C2)c2cnccc2[nH+]1 ZINC000257310542 568715655 /nfs/dbraw/zinc/71/56/55/568715655.db2.gz UFMWWZFJCCHKII-RUZDIDTESA-N 2 2 449.555 2.427 40 0 IEABLP COCC[NH+]1CCN(c2nc(N3CCCC3)nc3c2C[N@H+](Cc2ccccc2)CC3)CC1 ZINC000012327175 523860204 /nfs/dbraw/zinc/86/02/04/523860204.db2.gz RRAWLKRRHSKAFU-UHFFFAOYSA-N 2 2 436.604 2.404 40 0 IEABLP COCC[NH+]1CCN(c2nc(N3CCCC3)nc3c2C[N@@H+](Cc2ccccc2)CC3)CC1 ZINC000012327175 523860210 /nfs/dbraw/zinc/86/02/10/523860210.db2.gz RRAWLKRRHSKAFU-UHFFFAOYSA-N 2 2 436.604 2.404 40 0 IEABLP O=C(NC1CC2(C1)CC[NH+](Cc1ccc(-n3cc[nH+]c3)cc1)CC2)[C@H]1CCCS1(=O)=O ZINC000585102766 557036746 /nfs/dbraw/zinc/03/67/46/557036746.db2.gz DZFXNSNKKQAPHU-OAQYLSRUSA-N 2 2 442.585 2.310 40 0 IEABLP Cc1cc(N2CC[C@@](O)(C[NH2+]Cc3cccc(OCC[NH+]4CCCCC4)c3)C2)nc[nH+]1 ZINC000585272203 557216756 /nfs/dbraw/zinc/21/67/56/557216756.db2.gz JMPFPFKWQOEUBW-XMMPIXPASA-N 3 2 425.577 2.381 40 0 IEABLP C[N@H+](Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CC[NH+](C)CC2)no1)Cc1ccccc1 ZINC000015673536 560230618 /nfs/dbraw/zinc/23/06/18/560230618.db2.gz WKNWGIWLIGJVJI-VXKWHMMOSA-N 3 2 439.604 2.239 40 0 biogenic,in-vitro IEABLP C[N@@H+](Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CC[NH+](C)CC2)no1)Cc1ccccc1 ZINC000015673536 560230620 /nfs/dbraw/zinc/23/06/20/560230620.db2.gz WKNWGIWLIGJVJI-VXKWHMMOSA-N 3 2 439.604 2.239 40 0 biogenic,in-vitro IEABLP Cc1cc(C)nc(Nc2cc(C)[nH+]c([C@@H]3CN(C(=O)CC[NH+]4CCOCC4)CCO3)c2)n1 ZINC000257202821 568666395 /nfs/dbraw/zinc/66/63/95/568666395.db2.gz ANOPDCSWXGAIIR-NRFANRHFSA-N 2 2 440.548 2.163 40 0 IEABLP C[NH+]1CCN(CCNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NC3CC3)n2)CC1 ZINC000329069753 568811171 /nfs/dbraw/zinc/81/11/71/568811171.db2.gz ZAOPPUIXFUSJTJ-UHFFFAOYSA-N 2 2 436.482 2.120 40 0 IEABLP C[NH+]1CCC([N@@H+]2CCC[C@H]2c2nc(-c3ccnc(N4CCC(C(N)=O)CC4)c3)no2)CC1 ZINC000035424695 523771461 /nfs/dbraw/zinc/77/14/61/523771461.db2.gz HZIIXMCRNSUXRF-IBGZPJMESA-N 2 2 439.564 2.064 40 0 biogenic,in-vitro IEABLP C[NH+]1CCC([N@H+]2CCC[C@H]2c2nc(-c3ccnc(N4CCC(C(N)=O)CC4)c3)no2)CC1 ZINC000035424695 523771464 /nfs/dbraw/zinc/77/14/64/523771464.db2.gz HZIIXMCRNSUXRF-IBGZPJMESA-N 2 2 439.564 2.064 40 0 biogenic,in-vitro IEABLP C[NH+]1CCN(CCCNC(=O)C2CC[NH+](Cc3ccc(Br)cc3)CC2)CC1 ZINC000044913740 556681424 /nfs/dbraw/zinc/68/14/24/556681424.db2.gz YXSMZVCHBVUAQL-UHFFFAOYSA-N 2 2 437.426 2.415 40 0 IEABLP CN1CC[NH+](CCCNC(=O)C2CC[NH+](Cc3ccc(Br)cc3)CC2)CC1 ZINC000044913740 556681426 /nfs/dbraw/zinc/68/14/26/556681426.db2.gz YXSMZVCHBVUAQL-UHFFFAOYSA-N 2 2 437.426 2.415 40 0 IEABLP CNC(=O)[C@H]1C[N@H+](CCc2ccccc2)CCN1C(=O)c1cccc(Cn2cc[nH+]c2C)c1 ZINC000257200406 556701055 /nfs/dbraw/zinc/70/10/55/556701055.db2.gz ADDUCESBPXBJSP-XMMPIXPASA-N 2 2 445.567 2.355 40 0 IEABLP CNC(=O)[C@H]1C[N@@H+](CCc2ccccc2)CCN1C(=O)c1cccc(Cn2cc[nH+]c2C)c1 ZINC000257200406 556701059 /nfs/dbraw/zinc/70/10/59/556701059.db2.gz ADDUCESBPXBJSP-XMMPIXPASA-N 2 2 445.567 2.355 40 0 IEABLP Cc1cc(C)n(CCOc2ccc(C[NH2+]C[C@]3(O)CCN(c4cc(C)[nH+]cn4)C3)cc2)n1 ZINC000257320875 556704203 /nfs/dbraw/zinc/70/42/03/556704203.db2.gz VYZIKDKHXDQQOY-XMMPIXPASA-N 2 2 436.560 2.408 40 0 IEABLP OCCCOc1ccc(C[N@@H+]2CC[C@@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)cc1 ZINC000257335325 556706392 /nfs/dbraw/zinc/70/63/92/556706392.db2.gz YJRXSLUCVRRULX-RUZDIDTESA-N 2 2 425.573 2.207 40 0 IEABLP OCCCOc1ccc(C[N@H+]2CC[C@@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)cc1 ZINC000257335325 556706395 /nfs/dbraw/zinc/70/63/95/556706395.db2.gz YJRXSLUCVRRULX-RUZDIDTESA-N 2 2 425.573 2.207 40 0 IEABLP C[N@H+](Cc1ccc(F)cc1)C[C@]1(O)CCN(C(=O)c2ccccc2C[NH+]2CCOCC2)C1 ZINC000257232256 556709380 /nfs/dbraw/zinc/70/93/80/556709380.db2.gz GJZUULNNCLKBDR-RUZDIDTESA-N 2 2 441.547 2.367 40 0 IEABLP C[N@@H+](Cc1ccc(F)cc1)C[C@]1(O)CCN(C(=O)c2ccccc2C[NH+]2CCOCC2)C1 ZINC000257232256 556709382 /nfs/dbraw/zinc/70/93/82/556709382.db2.gz GJZUULNNCLKBDR-RUZDIDTESA-N 2 2 441.547 2.367 40 0 IEABLP C[NH+]1CCN(C2=[NH+][C@H](c3ccco3)C3=C(N2)C(=O)N(c2ccc(Cl)cc2)C3=O)CC1 ZINC000009287448 557183242 /nfs/dbraw/zinc/18/32/42/557183242.db2.gz SOIBYWKZPVULNN-QGZVFWFLSA-N 2 2 425.876 2.008 40 0 IEABLP CN(C[C@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)c1cccc(OCC[NH3+])c1 ZINC000257243485 568685484 /nfs/dbraw/zinc/68/54/84/568685484.db2.gz IHFCGQDHGZBWNC-XMMPIXPASA-N 2 2 435.528 2.071 40 0 IEABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)C[N@H+](Cc3cccnc3)CCO2)CC1 ZINC000257256815 568691878 /nfs/dbraw/zinc/69/18/78/568691878.db2.gz KNAGDWNKQRWZBH-XMMPIXPASA-N 2 2 442.535 2.035 40 0 IEABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)C[N@@H+](Cc3cccnc3)CCO2)CC1 ZINC000257256815 568691881 /nfs/dbraw/zinc/69/18/81/568691881.db2.gz KNAGDWNKQRWZBH-XMMPIXPASA-N 2 2 442.535 2.035 40 0 IEABLP Cc1cc(N2CC[C@@](O)(CNC(=O)c3ccc(OCC[NH+]4CCCCC4)cc3)C2)nc[nH+]1 ZINC000257312774 568716781 /nfs/dbraw/zinc/71/67/81/568716781.db2.gz UPLKKOJBLMUNJP-XMMPIXPASA-N 2 2 439.560 2.021 40 0 IEABLP Cc1[nH+]ccn1C[C@]1(O)CN(C(=O)c2ccnc(Oc3cccc(F)c3)c2)CC[N@@H+](C)C1 ZINC000257320407 568720165 /nfs/dbraw/zinc/72/01/65/568720165.db2.gz VWQSUMNBQHMARK-QHCPKHFHSA-N 2 2 439.491 2.337 40 0 IEABLP Cc1[nH+]ccn1C[C@]1(O)CN(C(=O)c2ccnc(Oc3cccc(F)c3)c2)CC[N@H+](C)C1 ZINC000257320407 568720167 /nfs/dbraw/zinc/72/01/67/568720167.db2.gz VWQSUMNBQHMARK-QHCPKHFHSA-N 2 2 439.491 2.337 40 0 IEABLP Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc(OCC[NH3+])cc3)C2)c2cnccc2[nH+]1 ZINC000257331068 568724900 /nfs/dbraw/zinc/72/49/00/568724900.db2.gz XRGLWNQLNQEZJF-RUZDIDTESA-N 2 2 449.555 2.379 40 0 IEABLP Cc1cc(N2CCC[C@@](O)(CNC(=O)c3ccc(OCCC[NH3+])cc3)C2)c2cnccc2[nH+]1 ZINC000257339453 568728451 /nfs/dbraw/zinc/72/84/51/568728451.db2.gz ZBUVVKUHGOYNJX-RUZDIDTESA-N 2 2 449.555 2.427 40 0 IEABLP Cc1[nH+]ccn1C[C@]1(O)CN(C(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)CC[N@@H+](C)C1 ZINC000257344807 568730546 /nfs/dbraw/zinc/73/05/46/568730546.db2.gz ZYTCZMDNTLDMOO-DEOSSOPVSA-N 2 2 449.559 2.161 40 0 IEABLP Cc1[nH+]ccn1C[C@]1(O)CN(C(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)CC[N@H+](C)C1 ZINC000257344807 568730549 /nfs/dbraw/zinc/73/05/49/568730549.db2.gz ZYTCZMDNTLDMOO-DEOSSOPVSA-N 2 2 449.559 2.161 40 0 IEABLP C[C@H](CO)Nc1nc(NCCC2CC[NH2+]CC2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328966298 568807912 /nfs/dbraw/zinc/80/79/12/568807912.db2.gz CKZQVRCUDLDYGX-CQSZACIVSA-N 2 2 439.482 2.480 40 0 IEABLP CC(=O)N1CCN(c2cc(-c3noc([C@@H]4CCC[N@H+]4C4CC[NH+](C)CC4)n3)ccn2)CC1 ZINC000049154979 291330564 /nfs/dbraw/zinc/33/05/64/291330564.db2.gz GKNUTLPFYKBYEK-FQEVSTJZSA-N 2 2 439.564 2.031 40 0 biogenic,in-vitro IEABLP CC(=O)N1CCN(c2cc(-c3noc([C@@H]4CCC[N@@H+]4C4CC[NH+](C)CC4)n3)ccn2)CC1 ZINC000049154979 291330568 /nfs/dbraw/zinc/33/05/68/291330568.db2.gz GKNUTLPFYKBYEK-FQEVSTJZSA-N 2 2 439.564 2.031 40 0 biogenic,in-vitro IEABLP O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1[C@@H]1CCCN(Cc2[nH]cc[nH+]2)C1 ZINC000019699646 556859330 /nfs/dbraw/zinc/85/93/30/556859330.db2.gz HHCYRDDPUWHSRI-HXUWFJFHSA-N 2 2 436.560 2.003 40 0 IEABLP Cc1cccc(Nc2ccc([C@H]3CCC[N@H+](CC(=O)N4CCC(C(N)=O)CC4)C3)nc2)[nH+]1 ZINC000072353321 556926321 /nfs/dbraw/zinc/92/63/21/556926321.db2.gz SPMBGQFNZCMHOA-IBGZPJMESA-N 2 2 436.560 2.432 40 0 IEABLP Cc1cccc(Nc2ccc([C@H]3CCC[N@@H+](CC(=O)N4CCC(C(N)=O)CC4)C3)nc2)[nH+]1 ZINC000072353321 556926322 /nfs/dbraw/zinc/92/63/22/556926322.db2.gz SPMBGQFNZCMHOA-IBGZPJMESA-N 2 2 436.560 2.432 40 0 IEABLP COc1cccc(OC[C@H](O)C[N@H+](C)Cc2ccc(OCC[NH+]3CCOCC3)cc2)c1 ZINC000585271429 557214527 /nfs/dbraw/zinc/21/45/27/557214527.db2.gz FQASGTIIDMMYGA-OAQYLSRUSA-N 2 2 430.545 2.278 40 0 IEABLP COc1cccc(OC[C@H](O)C[N@@H+](C)Cc2ccc(OCC[NH+]3CCOCC3)cc2)c1 ZINC000585271429 557214530 /nfs/dbraw/zinc/21/45/30/557214530.db2.gz FQASGTIIDMMYGA-OAQYLSRUSA-N 2 2 430.545 2.278 40 0 IEABLP COc1cc(C[N@H+](C)C[C@@H](O)COc2ccccc2)ccc1OCC[NH+]1CCOCC1 ZINC000585272688 557217110 /nfs/dbraw/zinc/21/71/10/557217110.db2.gz LWXALSSGOLFYRW-OAQYLSRUSA-N 2 2 430.545 2.278 40 0 IEABLP COc1cc(C[N@@H+](C)C[C@@H](O)COc2ccccc2)ccc1OCC[NH+]1CCOCC1 ZINC000585272688 557217112 /nfs/dbraw/zinc/21/71/12/557217112.db2.gz LWXALSSGOLFYRW-OAQYLSRUSA-N 2 2 430.545 2.278 40 0 IEABLP COc1ccc(C[N@H+](CCN2CCOCC2)Cc2cccnc2)cc1C[NH+]1CCOCC1 ZINC000022931403 557274610 /nfs/dbraw/zinc/27/46/10/557274610.db2.gz FSJALQGMVXXGQT-UHFFFAOYSA-N 2 2 440.588 2.257 40 0 IEABLP COc1ccc(C[N@@H+](CCN2CCOCC2)Cc2cccnc2)cc1C[NH+]1CCOCC1 ZINC000022931403 557274614 /nfs/dbraw/zinc/27/46/14/557274614.db2.gz FSJALQGMVXXGQT-UHFFFAOYSA-N 2 2 440.588 2.257 40 0 IEABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)C[N@H+](Cc3cccnc3)CCO2)CC1 ZINC000257256814 568691898 /nfs/dbraw/zinc/69/18/98/568691898.db2.gz KNAGDWNKQRWZBH-DEOSSOPVSA-N 2 2 442.535 2.035 40 0 IEABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)C[N@@H+](Cc3cccnc3)CCO2)CC1 ZINC000257256814 568691899 /nfs/dbraw/zinc/69/18/99/568691899.db2.gz KNAGDWNKQRWZBH-DEOSSOPVSA-N 2 2 442.535 2.035 40 0 IEABLP Cc1cc(N2CC[C@@](O)(CN(C)C(=O)C3(Cc4ccccc4)CC[NH+](C)CC3)C2)nc[nH+]1 ZINC000257259947 568692945 /nfs/dbraw/zinc/69/29/45/568692945.db2.gz LASVFMMEXBQITR-RUZDIDTESA-N 2 2 437.588 2.139 40 0 IEABLP CN(C[C@@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)c1ccc(OCCC[NH3+])cc1 ZINC000257261271 568693895 /nfs/dbraw/zinc/69/38/95/568693895.db2.gz LGMUTRXBZSBGHH-VWLOTQADSA-N 2 2 449.555 2.461 40 0 IEABLP O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3nccs3)CC1)CC[N@@H+](Cc1cccnc1)C2 ZINC000306124707 568763206 /nfs/dbraw/zinc/76/32/06/568763206.db2.gz BXDKZHCYJTWXIA-UHFFFAOYSA-N 2 2 448.596 2.492 40 0 IEABLP O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3nccs3)CC1)CC[N@H+](Cc1cccnc1)C2 ZINC000306124707 568763207 /nfs/dbraw/zinc/76/32/07/568763207.db2.gz BXDKZHCYJTWXIA-UHFFFAOYSA-N 2 2 448.596 2.492 40 0 IEABLP CC(C)Nc1nc(NCCN2CC[NH+](C)CC2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329021375 568809485 /nfs/dbraw/zinc/80/94/85/568809485.db2.gz OGVGFDHZYYNGGH-UHFFFAOYSA-N 2 2 438.498 2.366 40 0 IEABLP O=C(NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2C[NH+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1)c1ccccc1 ZINC000067870817 291337985 /nfs/dbraw/zinc/33/79/85/291337985.db2.gz XDYXBHOWEUHZGF-SMQFJCFBSA-N 2 2 446.595 2.408 40 0 biogenic,in-vitro IEABLP O=C(NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1)c1ccccc1 ZINC000067870817 291337986 /nfs/dbraw/zinc/33/79/86/291337986.db2.gz XDYXBHOWEUHZGF-SMQFJCFBSA-N 2 2 446.595 2.408 40 0 biogenic,in-vitro IEABLP O=C(NC[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1)c1ccccc1 ZINC000067870817 291337988 /nfs/dbraw/zinc/33/79/88/291337988.db2.gz XDYXBHOWEUHZGF-SMQFJCFBSA-N 2 2 446.595 2.408 40 0 biogenic,in-vitro IEABLP O=C(NC[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1)c1ccccc1 ZINC000067870817 291337989 /nfs/dbraw/zinc/33/79/89/291337989.db2.gz XDYXBHOWEUHZGF-SMQFJCFBSA-N 2 2 446.595 2.408 40 0 biogenic,in-vitro IEABLP COc1cc(C[N@H+](C)C[C@@]2(O)CCN(c3cc(C)[nH+]cn3)C2)ccc1OCCC[NH+](C)C ZINC000257328417 556705518 /nfs/dbraw/zinc/70/55/18/556705518.db2.gz XFOGLKVHBTYTOW-DEOSSOPVSA-N 3 2 443.592 2.197 40 0 IEABLP COc1cc(C[N@@H+](C)C[C@@]2(O)CCN(c3cc(C)[nH+]cn3)C2)ccc1OCCC[NH+](C)C ZINC000257328417 556705521 /nfs/dbraw/zinc/70/55/21/556705521.db2.gz XFOGLKVHBTYTOW-DEOSSOPVSA-N 3 2 443.592 2.197 40 0 IEABLP Cc1sc2c(C3CCN(C(=O)[C@H](C)[NH2+][C@H]4CCS(=O)(=O)C4)CC3)[nH+]c(C)n2c1C ZINC000019561763 556803024 /nfs/dbraw/zinc/80/30/24/556803024.db2.gz RVSXYXFSNVPFIZ-SJCJKPOMSA-N 2 2 438.619 2.192 40 0 IEABLP CN(C)c1nc2c(c(N3CCC([NH+]4CCN(C)CC4)CC3)n1)C[N@H+](Cc1ccccc1)CC2 ZINC000072347605 556918472 /nfs/dbraw/zinc/91/84/72/556918472.db2.gz QGASLQNPOPGZJV-UHFFFAOYSA-N 2 2 449.647 2.317 40 0 IEABLP CN(C)c1nc2c(c(N3CCC([NH+]4CCN(C)CC4)CC3)n1)C[N@@H+](Cc1ccccc1)CC2 ZINC000072347605 556918474 /nfs/dbraw/zinc/91/84/74/556918474.db2.gz QGASLQNPOPGZJV-UHFFFAOYSA-N 2 2 449.647 2.317 40 0 IEABLP C[NH+]1CCN(c2nccc(C[NH+]3CCC(c4cc(=O)[nH]c(-c5ccccn5)n4)CC3)n2)CC1 ZINC000072392857 556964285 /nfs/dbraw/zinc/96/42/85/556964285.db2.gz SAAWAQAHXZEJHY-UHFFFAOYSA-N 2 2 446.559 2.166 40 0 IEABLP Cc1cc(N2CCC(O)(CN(C)C(=O)[C@@H]([NH3+])Cc3ccc(O)cc3)CC2)c2cnccc2[nH+]1 ZINC000257201100 568665430 /nfs/dbraw/zinc/66/54/30/568665430.db2.gz AGHFLPCKFQJXFB-NRFANRHFSA-N 2 2 449.555 2.004 40 0 IEABLP Cc1cccc(Nc2cc(C)[nH+]c([C@H]3CN(C(=O)CC[NH+]4CCOCC4)CCO3)c2)n1 ZINC000257225745 568677088 /nfs/dbraw/zinc/67/70/88/568677088.db2.gz FHOSVVNXHYXZCS-OAQYLSRUSA-N 2 2 425.533 2.459 40 0 IEABLP O=C(CCCn1cc[nH+]c1)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H]([NH+]2CCOCC2)CC1 ZINC000257300572 568711675 /nfs/dbraw/zinc/71/16/75/568711675.db2.gz RUVXIIQGHBHXJE-VDKIKQQVSA-N 2 2 440.588 2.353 40 0 IEABLP Cc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(OCC[NH3+])cc3)C2)c2cnccc2[nH+]1 ZINC000257331069 568724934 /nfs/dbraw/zinc/72/49/34/568724934.db2.gz XRGLWNQLNQEZJF-VWLOTQADSA-N 2 2 449.555 2.379 40 0 IEABLP O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1C1CCN(Cc2[nH]cc[nH+]2)CC1 ZINC000019699366 569230498 /nfs/dbraw/zinc/23/04/98/569230498.db2.gz ADQJWKZXJKSVFQ-UHFFFAOYSA-N 2 2 436.560 2.003 40 0 IEABLP O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1C1CC[NH+](Cc2ncc[nH]2)CC1 ZINC000019699366 569230499 /nfs/dbraw/zinc/23/04/99/569230499.db2.gz ADQJWKZXJKSVFQ-UHFFFAOYSA-N 2 2 436.560 2.003 40 0 IEABLP COC[C@H]1CCC[N@@H+]1Cc1nc(C2(O)CC[NH+](C3CCN(C(C)=O)CC3)CC2)cs1 ZINC000225422728 291334213 /nfs/dbraw/zinc/33/42/13/291334213.db2.gz BBNDIEXUPLQQNQ-LJQANCHMSA-N 2 2 436.622 2.048 40 0 biogenic,in-vitro IEABLP COC[C@H]1CCC[N@H+]1Cc1nc(C2(O)CC[NH+](C3CCN(C(C)=O)CC3)CC2)cs1 ZINC000225422728 291334214 /nfs/dbraw/zinc/33/42/14/291334214.db2.gz BBNDIEXUPLQQNQ-LJQANCHMSA-N 2 2 436.622 2.048 40 0 biogenic,in-vitro IEABLP COc1cc(C[N@H+](C)C[C@]2(O)CCN(c3cc(C)[nH+]cn3)C2)ccc1OCCC[NH+](C)C ZINC000257328418 556705661 /nfs/dbraw/zinc/70/56/61/556705661.db2.gz XFOGLKVHBTYTOW-XMMPIXPASA-N 3 2 443.592 2.197 40 0 IEABLP COc1cc(C[N@@H+](C)C[C@]2(O)CCN(c3cc(C)[nH+]cn3)C2)ccc1OCCC[NH+](C)C ZINC000257328418 556705663 /nfs/dbraw/zinc/70/56/63/556705663.db2.gz XFOGLKVHBTYTOW-XMMPIXPASA-N 3 2 443.592 2.197 40 0 IEABLP O=C(NCc1[nH]cc[nH+]1)[C@H]1C[N@H+](Cc2ccccc2)C[C@@H]1c1ccnc(N2CCCC2)n1 ZINC000019372473 556749145 /nfs/dbraw/zinc/74/91/45/556749145.db2.gz MPPXFBKTOBXWFV-PMACEKPBSA-N 2 2 431.544 2.332 40 0 IEABLP O=C(NCc1[nH]cc[nH+]1)[C@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1c1ccnc(N2CCCC2)n1 ZINC000019372473 556749147 /nfs/dbraw/zinc/74/91/47/556749147.db2.gz MPPXFBKTOBXWFV-PMACEKPBSA-N 2 2 431.544 2.332 40 0 IEABLP CNc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc(C[NH+]4CCCC4)cc3)C2)nc[nH+]1 ZINC000257231912 568679744 /nfs/dbraw/zinc/67/97/44/568679744.db2.gz GIRBXPLNCZYGIN-XMMPIXPASA-N 2 2 438.576 2.218 40 0 IEABLP CNc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc(C[NH+]4CCCC4)cc3)C2)[nH+]cn1 ZINC000257231912 568679747 /nfs/dbraw/zinc/67/97/47/568679747.db2.gz GIRBXPLNCZYGIN-XMMPIXPASA-N 2 2 438.576 2.218 40 0 IEABLP CN(C[C@]1(O)CCN(c2cccc3[nH+]ccn32)C1)C(=O)c1cccc(Cn2cc[nH+]c2)c1 ZINC000257250268 568688800 /nfs/dbraw/zinc/68/88/00/568688800.db2.gz JLVCEVQXHVLVTA-XMMPIXPASA-N 2 2 430.512 2.293 40 0 IEABLP CNc1cc(N2CCC[C@](O)(CNC(=O)c3ccc(C[NH+]4CCCCC4)cc3)C2)nc[nH+]1 ZINC000257282553 568703278 /nfs/dbraw/zinc/70/32/78/568703278.db2.gz OUFLYLBALJIUPJ-DEOSSOPVSA-N 2 2 438.576 2.266 40 0 IEABLP CNc1cc(N2CCC[C@](O)(CNC(=O)c3ccc(C[NH+]4CCCCC4)cc3)C2)[nH+]cn1 ZINC000257282553 568703280 /nfs/dbraw/zinc/70/32/80/568703280.db2.gz OUFLYLBALJIUPJ-DEOSSOPVSA-N 2 2 438.576 2.266 40 0 IEABLP C[NH2+]Cc1nc(C)c2c(n1)N(CCc1cn(C(=O)C[NH+](C)C)c3ccccc13)C(=O)CC2 ZINC000019703359 569327261 /nfs/dbraw/zinc/32/72/61/569327261.db2.gz MCERXSKPNYUZJA-UHFFFAOYSA-N 2 2 434.544 2.183 40 0 IEABLP Cc1cc(C)n(CCOc2ccc(C[NH2+]C[C@@]3(O)CCN(c4cc(C)[nH+]cn4)C3)cc2)n1 ZINC000257320874 556704219 /nfs/dbraw/zinc/70/42/19/556704219.db2.gz VYZIKDKHXDQQOY-DEOSSOPVSA-N 2 2 436.560 2.408 40 0 IEABLP O=C(NCCn1cc[nH+]c1)[C@H]1C[N@H+](Cc2ccccc2)C[C@@H]1c1ccnc(N2CCCC2)n1 ZINC000019372471 556749207 /nfs/dbraw/zinc/74/92/07/556749207.db2.gz ABGYKCRALQWEDM-VXKWHMMOSA-N 2 2 445.571 2.305 40 0 IEABLP O=C(NCCn1cc[nH+]c1)[C@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1c1ccnc(N2CCCC2)n1 ZINC000019372471 556749211 /nfs/dbraw/zinc/74/92/11/556749211.db2.gz ABGYKCRALQWEDM-VXKWHMMOSA-N 2 2 445.571 2.305 40 0 IEABLP Cc1sc2c(C3CCN(C(=O)[C@@H](C)[NH2+][C@H]4CCS(=O)(=O)C4)CC3)[nH+]c(C)n2c1C ZINC000019561760 556803073 /nfs/dbraw/zinc/80/30/73/556803073.db2.gz RVSXYXFSNVPFIZ-PXAZEXFGSA-N 2 2 438.619 2.192 40 0 IEABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)C[N@H+](Cc3ccc[nH]3)CCO2)CC1 ZINC000257239702 568683793 /nfs/dbraw/zinc/68/37/93/568683793.db2.gz HQKJHIKDYQPGBV-QHCPKHFHSA-N 2 2 446.979 2.482 40 0 IEABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)C[N@@H+](Cc3ccc[nH]3)CCO2)CC1 ZINC000257239702 568683796 /nfs/dbraw/zinc/68/37/96/568683796.db2.gz HQKJHIKDYQPGBV-QHCPKHFHSA-N 2 2 446.979 2.482 40 0 IEABLP CN(CC1(O)CCN(c2cccc3[nH+]ccn32)CC1)C(=O)c1ccc(OCCC[NH3+])cc1 ZINC000257266497 568696248 /nfs/dbraw/zinc/69/62/48/568696248.db2.gz MDGNIGICHSAAJQ-UHFFFAOYSA-N 2 2 437.544 2.165 40 0 IEABLP Cc1cc(N2CCC[C@](O)(CNC(=O)c3ccc(OCCC[NH3+])cc3)C2)c2cnccc2[nH+]1 ZINC000257339454 568728506 /nfs/dbraw/zinc/72/85/06/568728506.db2.gz ZBUVVKUHGOYNJX-VWLOTQADSA-N 2 2 449.555 2.427 40 0 IEABLP CC(C)(C)c1ccc(C[N@@H+]2CC[C@@H]3[C@H](C2)CCCC[NH+]3CC(N)=O)c(OCC(N)=O)c1 ZINC000257341826 568729356 /nfs/dbraw/zinc/72/93/56/568729356.db2.gz ZMCSIPJEZANFOB-FXAWDEMLSA-N 2 2 430.593 2.010 40 0 IEABLP CC(C)(C)c1ccc(C[N@H+]2CC[C@@H]3[C@H](C2)CCCC[NH+]3CC(N)=O)c(OCC(N)=O)c1 ZINC000257341826 568729359 /nfs/dbraw/zinc/72/93/59/568729359.db2.gz ZMCSIPJEZANFOB-FXAWDEMLSA-N 2 2 430.593 2.010 40 0 IEABLP CC(C)(C)c1ccc(C[NH+]2CC[C@@H]3[C@H](C2)CCCC[N@@H+]3CC(N)=O)c(OCC(N)=O)c1 ZINC000257341826 568729360 /nfs/dbraw/zinc/72/93/60/568729360.db2.gz ZMCSIPJEZANFOB-FXAWDEMLSA-N 2 2 430.593 2.010 40 0 IEABLP CC(C)(C)c1ccc(C[NH+]2CC[C@@H]3[C@H](C2)CCCC[N@H+]3CC(N)=O)c(OCC(N)=O)c1 ZINC000257341826 568729363 /nfs/dbraw/zinc/72/93/63/568729363.db2.gz ZMCSIPJEZANFOB-FXAWDEMLSA-N 2 2 430.593 2.010 40 0 IEABLP COc1ccc(C[N@@H+](Cc2ccnc(N3CC[NH+](C)CC3)n2)C[C@@H]2CCCO2)cc1OC ZINC000019590139 556825004 /nfs/dbraw/zinc/82/50/04/556825004.db2.gz AAMSRLQJBKTTNZ-NRFANRHFSA-N 2 2 441.576 2.427 40 0 IEABLP COc1ccc(C[N@H+](Cc2ccnc(N3CC[NH+](C)CC3)n2)C[C@@H]2CCCO2)cc1OC ZINC000019590139 556825006 /nfs/dbraw/zinc/82/50/06/556825006.db2.gz AAMSRLQJBKTTNZ-NRFANRHFSA-N 2 2 441.576 2.427 40 0 IEABLP Cc1nc(NC2CCCC2)cc(CC2CC[NH+](CC(=O)N3CCC(C(N)=O)CC3)CC2)[nH+]1 ZINC000019758468 556902092 /nfs/dbraw/zinc/90/20/92/556902092.db2.gz IANGUYCYPPLULY-UHFFFAOYSA-N 2 2 442.608 2.118 40 0 IEABLP COc1ccc(C[N@@H+]2CCC[C@]3(C(=O)N(C)C)C[NH+](Cc4cnn(C)c4)C[C@@H]3C2)cc1 ZINC000096083061 557168546 /nfs/dbraw/zinc/16/85/46/557168546.db2.gz JQXSHFWASXCVOP-URXFXBBRSA-N 2 2 425.577 2.231 40 0 IEABLP COc1ccc(C[N@H+]2CCC[C@]3(C(=O)N(C)C)C[NH+](Cc4cnn(C)c4)C[C@@H]3C2)cc1 ZINC000096083061 557168549 /nfs/dbraw/zinc/16/85/49/557168549.db2.gz JQXSHFWASXCVOP-URXFXBBRSA-N 2 2 425.577 2.231 40 0 IEABLP COc1ccc(C[NH+]2CCC[C@]3(C(=O)N(C)C)C[N@H+](Cc4cnn(C)c4)C[C@@H]3C2)cc1 ZINC000096083061 557168554 /nfs/dbraw/zinc/16/85/54/557168554.db2.gz JQXSHFWASXCVOP-URXFXBBRSA-N 2 2 425.577 2.231 40 0 IEABLP COc1ccc(C[NH+]2CCC[C@]3(C(=O)N(C)C)C[N@@H+](Cc4cnn(C)c4)C[C@@H]3C2)cc1 ZINC000096083061 557168557 /nfs/dbraw/zinc/16/85/57/557168557.db2.gz JQXSHFWASXCVOP-URXFXBBRSA-N 2 2 425.577 2.231 40 0 IEABLP COc1ccc(C[N@H+](C)C[C@@]2(O)CC[NH+](Cc3ccc(OCCOCCO)cc3)C2)cc1 ZINC000585269951 568616870 /nfs/dbraw/zinc/61/68/70/568616870.db2.gz QWTWSALFFQAFQO-VWLOTQADSA-N 2 2 444.572 2.152 40 0 IEABLP COc1ccc(C[N@@H+](C)C[C@@]2(O)CC[NH+](Cc3ccc(OCCOCCO)cc3)C2)cc1 ZINC000585269951 568616872 /nfs/dbraw/zinc/61/68/72/568616872.db2.gz QWTWSALFFQAFQO-VWLOTQADSA-N 2 2 444.572 2.152 40 0 IEABLP COc1ccc(C[NH+](C)C[C@@]2(O)CC[N@H+](Cc3ccc(OCCOCCO)cc3)C2)cc1 ZINC000585269951 568616874 /nfs/dbraw/zinc/61/68/74/568616874.db2.gz QWTWSALFFQAFQO-VWLOTQADSA-N 2 2 444.572 2.152 40 0 IEABLP COc1ccc(C[NH+](C)C[C@@]2(O)CC[N@@H+](Cc3ccc(OCCOCCO)cc3)C2)cc1 ZINC000585269951 568616877 /nfs/dbraw/zinc/61/68/77/568616877.db2.gz QWTWSALFFQAFQO-VWLOTQADSA-N 2 2 444.572 2.152 40 0 IEABLP Cc1cc(N2CC[C@@](O)(CN(C)C(=O)c3cccc(OCCC[NH3+])c3)C2)c2cnccc2[nH+]1 ZINC000257280310 568702566 /nfs/dbraw/zinc/70/25/66/568702566.db2.gz OKIWQYBVXYUUGE-RUZDIDTESA-N 2 2 449.555 2.379 40 0 IEABLP Cc1cc(N2CC[C@@](O)(CN(C)C(=O)c3ccc(OCCC[NH3+])cc3)C2)c2cnccc2[nH+]1 ZINC000257305290 568713588 /nfs/dbraw/zinc/71/35/88/568713588.db2.gz SPHGDHHNYSYDMI-RUZDIDTESA-N 2 2 449.555 2.379 40 0 IEABLP Cc1cc(N2CCC[C@](O)(CNC(=O)c3cccc(OCCC[NH3+])c3)C2)c2cnccc2[nH+]1 ZINC000257310543 568715676 /nfs/dbraw/zinc/71/56/76/568715676.db2.gz UFMWWZFJCCHKII-VWLOTQADSA-N 2 2 449.555 2.427 40 0 IEABLP Cc1[nH+]cc(-c2cc(CC3CC[NH+](C4CCN(S(C)(=O)=O)CC4)CC3)ccn2)n1C ZINC000257324151 568721989 /nfs/dbraw/zinc/72/19/89/568721989.db2.gz WNKFXXWTTRFEAM-UHFFFAOYSA-N 2 2 431.606 2.469 40 0 IEABLP [NH3+]CCCOc1cccc(C(=O)NCC2(O)CCN(c3cc[nH+]c4ccncc43)CC2)c1 ZINC000257331951 568725244 /nfs/dbraw/zinc/72/52/44/568725244.db2.gz XVAKARPBHNCRTL-UHFFFAOYSA-N 2 2 435.528 2.119 40 0 IEABLP Cc1[nH+]ccn1C[C@@]1(O)CN(C(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)CC[N@@H+](C)C1 ZINC000257344808 568730453 /nfs/dbraw/zinc/73/04/53/568730453.db2.gz ZYTCZMDNTLDMOO-XMMPIXPASA-N 2 2 449.559 2.161 40 0 IEABLP Cc1[nH+]ccn1C[C@@]1(O)CN(C(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)CC[N@H+](C)C1 ZINC000257344808 568730456 /nfs/dbraw/zinc/73/04/56/568730456.db2.gz ZYTCZMDNTLDMOO-XMMPIXPASA-N 2 2 449.559 2.161 40 0 IEABLP CNC(=O)[C@@H]1C[N@H+](CCc2ccccc2)CCN1C(=O)c1ccccc1Cn1cc[nH+]c1C ZINC000257343935 556716796 /nfs/dbraw/zinc/71/67/96/556716796.db2.gz ZUZUGDNEBRIMGI-DEOSSOPVSA-N 2 2 445.567 2.355 40 0 IEABLP Cc1sc2c(C3CCN(C(=O)[C@@H](C)[NH2+][C@@H]4CCS(=O)(=O)C4)CC3)[nH+]c(C)n2c1C ZINC000019561754 556803114 /nfs/dbraw/zinc/80/31/14/556803114.db2.gz RVSXYXFSNVPFIZ-SJKOYZFVSA-N 2 2 438.619 2.192 40 0 IEABLP COc1ccc(C[N@@H+](Cc2ccnc(N3CC[NH+](C)CC3)n2)C[C@H]2CCCO2)cc1OC ZINC000019590140 556825031 /nfs/dbraw/zinc/82/50/31/556825031.db2.gz AAMSRLQJBKTTNZ-OAQYLSRUSA-N 2 2 441.576 2.427 40 0 IEABLP COc1ccc(C[N@H+](Cc2ccnc(N3CC[NH+](C)CC3)n2)C[C@H]2CCCO2)cc1OC ZINC000019590140 556825033 /nfs/dbraw/zinc/82/50/33/556825033.db2.gz AAMSRLQJBKTTNZ-OAQYLSRUSA-N 2 2 441.576 2.427 40 0 IEABLP O[C@H]1CC[N@H+](Cc2cccc(OCCn3cc[nH+]c3)c2)C[C@]1(O)COc1ccc(F)cc1 ZINC000585281203 557220863 /nfs/dbraw/zinc/22/08/63/557220863.db2.gz GOEKMEUVFLNSTI-ZEQRLZLVSA-N 2 2 441.503 2.478 40 0 IEABLP O[C@H]1CC[N@@H+](Cc2cccc(OCCn3cc[nH+]c3)c2)C[C@]1(O)COc1ccc(F)cc1 ZINC000585281203 557220868 /nfs/dbraw/zinc/22/08/68/557220868.db2.gz GOEKMEUVFLNSTI-ZEQRLZLVSA-N 2 2 441.503 2.478 40 0 IEABLP COc1cc(C[N@@H+]2CC[C@](O)(C[NH+]3CCC(F)(F)CC3)C2)ccc1OCC[NH+](C)C ZINC000585270615 568617024 /nfs/dbraw/zinc/61/70/24/568617024.db2.gz AFPDRQZLMKRWLM-NRFANRHFSA-N 3 2 427.536 2.304 40 0 IEABLP COc1cc(C[N@H+]2CC[C@](O)(C[NH+]3CCC(F)(F)CC3)C2)ccc1OCC[NH+](C)C ZINC000585270615 568617027 /nfs/dbraw/zinc/61/70/27/568617027.db2.gz AFPDRQZLMKRWLM-NRFANRHFSA-N 3 2 427.536 2.304 40 0 IEABLP CC(=O)NC1CC[NH+](C[C@]2(O)CC[N@H+](Cc3ccc(OCc4ccccn4)cc3)C2)CC1 ZINC000585270560 568617149 /nfs/dbraw/zinc/61/71/49/568617149.db2.gz ZRGGBZHMPVVRLB-RUZDIDTESA-N 2 2 438.572 2.198 40 0 IEABLP CC(=O)NC1CC[NH+](C[C@]2(O)CC[N@@H+](Cc3ccc(OCc4ccccn4)cc3)C2)CC1 ZINC000585270560 568617150 /nfs/dbraw/zinc/61/71/50/568617150.db2.gz ZRGGBZHMPVVRLB-RUZDIDTESA-N 2 2 438.572 2.198 40 0 IEABLP O[C@]1(C[NH+]2CCC(F)(F)CC2)CC[N@H+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)C1 ZINC000585274737 568618433 /nfs/dbraw/zinc/61/84/33/568618433.db2.gz ZUKKDSNWLJLQMC-QFIPXVFZSA-N 3 2 439.547 2.066 40 0 IEABLP O[C@]1(C[NH+]2CCC(F)(F)CC2)CC[N@@H+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)C1 ZINC000585274737 568618434 /nfs/dbraw/zinc/61/84/34/568618434.db2.gz ZUKKDSNWLJLQMC-QFIPXVFZSA-N 3 2 439.547 2.066 40 0 IEABLP Cc1cc(N2CC[C@](O)(CN(C)C(=O)C3(Cc4ccccc4)CC[NH+](C)CC3)C2)nc[nH+]1 ZINC000257259948 568693012 /nfs/dbraw/zinc/69/30/12/568693012.db2.gz LASVFMMEXBQITR-VWLOTQADSA-N 2 2 437.588 2.139 40 0 IEABLP O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1C1CC[NH+](Cc2c[nH]cn2)CC1 ZINC000019699325 569230437 /nfs/dbraw/zinc/23/04/37/569230437.db2.gz ZREUWDKKTPLMLO-UHFFFAOYSA-N 2 2 436.560 2.003 40 0 IEABLP O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1C1CC[NH+](Cc2cnc[nH]2)CC1 ZINC000019699325 569230439 /nfs/dbraw/zinc/23/04/39/569230439.db2.gz ZREUWDKKTPLMLO-UHFFFAOYSA-N 2 2 436.560 2.003 40 0 IEABLP O=C(NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCN(c2ncccn2)CC1)Nc1ccccc1 ZINC000067870877 291338016 /nfs/dbraw/zinc/33/80/16/291338016.db2.gz FEFYAJMDOKWGIX-JAXLGGSGSA-N 2 2 435.576 2.131 40 0 biogenic,in-vitro IEABLP OCCCNc1nc(NCCC2CC[NH2+]CC2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329066064 527541878 /nfs/dbraw/zinc/54/18/78/527541878.db2.gz XWNKNYLEFIVDHH-UHFFFAOYSA-N 2 2 439.482 2.482 40 0 IEABLP OCCCOc1ccc(C[N@@H+]2CC[C@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)cc1 ZINC000257335326 556706318 /nfs/dbraw/zinc/70/63/18/556706318.db2.gz YJRXSLUCVRRULX-VWLOTQADSA-N 2 2 425.573 2.207 40 0 IEABLP OCCCOc1ccc(C[N@H+]2CC[C@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)cc1 ZINC000257335326 556706319 /nfs/dbraw/zinc/70/63/19/556706319.db2.gz YJRXSLUCVRRULX-VWLOTQADSA-N 2 2 425.573 2.207 40 0 IEABLP Cc1cc(N2CCC[C@](O)(CNC(=O)c3cccc(OCC[NH+]4CCCC4)c3)C2)nc[nH+]1 ZINC000257286206 556715678 /nfs/dbraw/zinc/71/56/78/556715678.db2.gz PKSLPRLYSSNKDT-DEOSSOPVSA-N 2 2 439.560 2.021 40 0 IEABLP CCc1[nH+]ccn1[C@H](C)C(=O)N1CCC(c2ccc(C(=O)N3CC[NH+](C)CC3)cn2)CC1 ZINC000019708417 556868861 /nfs/dbraw/zinc/86/88/61/556868861.db2.gz MLSVCXIPODOEBG-GOSISDBHSA-N 2 2 438.576 2.195 40 0 IEABLP O=C(NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2C[NH+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1)c1ccco1 ZINC000012602564 560091158 /nfs/dbraw/zinc/09/11/58/560091158.db2.gz USGVVKAVNFJEGK-JRSUCEMESA-N 2 2 436.556 2.001 40 0 biogenic,in-vitro IEABLP O=C(NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1)c1ccco1 ZINC000012602564 560091160 /nfs/dbraw/zinc/09/11/60/560091160.db2.gz USGVVKAVNFJEGK-JRSUCEMESA-N 2 2 436.556 2.001 40 0 biogenic,in-vitro IEABLP O=C(NC[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1)c1ccco1 ZINC000012602564 560091162 /nfs/dbraw/zinc/09/11/62/560091162.db2.gz USGVVKAVNFJEGK-JRSUCEMESA-N 2 2 436.556 2.001 40 0 biogenic,in-vitro IEABLP O=C(NC[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1)c1ccco1 ZINC000012602564 560091164 /nfs/dbraw/zinc/09/11/64/560091164.db2.gz USGVVKAVNFJEGK-JRSUCEMESA-N 2 2 436.556 2.001 40 0 biogenic,in-vitro IEABLP Cc1cc(N2CC[C@](O)(CNC(=O)c3ccc(OCC[NH+]4CCCCC4)cc3)C2)nc[nH+]1 ZINC000257312773 568716871 /nfs/dbraw/zinc/71/68/71/568716871.db2.gz UPLKKOJBLMUNJP-DEOSSOPVSA-N 2 2 439.560 2.021 40 0 IEABLP Cc1cc(N2CCC[C@@](O)(CNC(=O)c3ccc(OCC[NH3+])cc3)C2)c2cnccc2[nH+]1 ZINC000257335131 568726519 /nfs/dbraw/zinc/72/65/19/568726519.db2.gz YIUMZZMNTAMVQY-XMMPIXPASA-N 2 2 435.528 2.037 40 0 IEABLP OCC1CCC([NH2+]C2(Cc3cc(C[NH+]4CCN(c5ccccc5)CC4)on3)COC2)CC1 ZINC000067898461 291339416 /nfs/dbraw/zinc/33/94/16/291339416.db2.gz QJPDJZLYYUVIMK-UHFFFAOYSA-N 2 2 440.588 2.449 40 0 biogenic,in-vitro IEABLP C[N@H+](Cc1ccc(F)cc1)C[C@@]1(O)CCN(C(=O)c2ccccc2C[NH+]2CCOCC2)C1 ZINC000257232257 556709332 /nfs/dbraw/zinc/70/93/32/556709332.db2.gz GJZUULNNCLKBDR-VWLOTQADSA-N 2 2 441.547 2.367 40 0 IEABLP C[N@@H+](Cc1ccc(F)cc1)C[C@@]1(O)CCN(C(=O)c2ccccc2C[NH+]2CCOCC2)C1 ZINC000257232257 556709334 /nfs/dbraw/zinc/70/93/34/556709334.db2.gz GJZUULNNCLKBDR-VWLOTQADSA-N 2 2 441.547 2.367 40 0 IEABLP Cc1cc(N2CCC[C@@](O)(CNC(=O)c3cccc(OCC[NH+]4CCCC4)c3)C2)nc[nH+]1 ZINC000257286207 556715725 /nfs/dbraw/zinc/71/57/25/556715725.db2.gz PKSLPRLYSSNKDT-XMMPIXPASA-N 2 2 439.560 2.021 40 0 IEABLP Cc1sc2c(C3CCN(C(=O)[C@H](C)[NH2+][C@@H]4CCS(=O)(=O)C4)CC3)[nH+]c(C)n2c1C ZINC000019561757 556803017 /nfs/dbraw/zinc/80/30/17/556803017.db2.gz RVSXYXFSNVPFIZ-YVEFUNNKSA-N 2 2 438.619 2.192 40 0 IEABLP Cc1ccc2[nH+]c(CN3C(=O)C[C@H]4[C@@H]3CC[N@@H+]4Cc3ccnc(N4CCOCC4)c3)cn2c1 ZINC000585109014 557044426 /nfs/dbraw/zinc/04/44/26/557044426.db2.gz NXCDCPAVZGWGMF-VXKWHMMOSA-N 2 2 446.555 2.250 40 0 IEABLP Cc1ccc2[nH+]c(CN3C(=O)C[C@H]4[C@@H]3CC[N@H+]4Cc3ccnc(N4CCOCC4)c3)cn2c1 ZINC000585109014 557044429 /nfs/dbraw/zinc/04/44/29/557044429.db2.gz NXCDCPAVZGWGMF-VXKWHMMOSA-N 2 2 446.555 2.250 40 0 IEABLP COc1ccc(OC[C@@H](O)C[N@H+](C)Cc2ccc(OCC[NH+]3CCOCC3)cc2)cc1 ZINC000585272097 557216694 /nfs/dbraw/zinc/21/66/94/557216694.db2.gz IYDUAOBLZFXYCX-NRFANRHFSA-N 2 2 430.545 2.278 40 0 IEABLP COc1ccc(OC[C@@H](O)C[N@@H+](C)Cc2ccc(OCC[NH+]3CCOCC3)cc2)cc1 ZINC000585272097 557216697 /nfs/dbraw/zinc/21/66/97/557216697.db2.gz IYDUAOBLZFXYCX-NRFANRHFSA-N 2 2 430.545 2.278 40 0 IEABLP COc1cc(C[N@H+](C)C[C@H](O)COc2ccccc2)ccc1OCC[NH+]1CCOCC1 ZINC000585272686 557217213 /nfs/dbraw/zinc/21/72/13/557217213.db2.gz LWXALSSGOLFYRW-NRFANRHFSA-N 2 2 430.545 2.278 40 0 IEABLP COc1cc(C[N@@H+](C)C[C@H](O)COc2ccccc2)ccc1OCC[NH+]1CCOCC1 ZINC000585272686 557217215 /nfs/dbraw/zinc/21/72/15/557217215.db2.gz LWXALSSGOLFYRW-NRFANRHFSA-N 2 2 430.545 2.278 40 0 IEABLP COc1cc(C[N@H+](C)C[C@@]2(O)CCN(c3cccc[nH+]3)C2)ccc1OCCC[NH+](C)C ZINC000585274324 557218395 /nfs/dbraw/zinc/21/83/95/557218395.db2.gz VGWXHMNPAUXGOQ-DEOSSOPVSA-N 3 2 428.577 2.494 40 0 IEABLP COc1cc(C[N@@H+](C)C[C@@]2(O)CCN(c3cccc[nH+]3)C2)ccc1OCCC[NH+](C)C ZINC000585274324 557218398 /nfs/dbraw/zinc/21/83/98/557218398.db2.gz VGWXHMNPAUXGOQ-DEOSSOPVSA-N 3 2 428.577 2.494 40 0 IEABLP COc1cc(C[N@H+](C)C[C@]2(O)CCN(c3cccc[nH+]3)C2)ccc1OCCC[NH+](C)C ZINC000585274326 557218488 /nfs/dbraw/zinc/21/84/88/557218488.db2.gz VGWXHMNPAUXGOQ-XMMPIXPASA-N 3 2 428.577 2.494 40 0 IEABLP COc1cc(C[N@@H+](C)C[C@]2(O)CCN(c3cccc[nH+]3)C2)ccc1OCCC[NH+](C)C ZINC000585274326 557218490 /nfs/dbraw/zinc/21/84/90/557218490.db2.gz VGWXHMNPAUXGOQ-XMMPIXPASA-N 3 2 428.577 2.494 40 0 IEABLP CC(=O)NC1CC[NH+](C[C@@]2(O)CC[N@H+](Cc3ccc(OCc4ccccn4)cc3)C2)CC1 ZINC000585270562 568617328 /nfs/dbraw/zinc/61/73/28/568617328.db2.gz ZRGGBZHMPVVRLB-VWLOTQADSA-N 2 2 438.572 2.198 40 0 IEABLP CC(=O)NC1CC[NH+](C[C@@]2(O)CC[N@@H+](Cc3ccc(OCc4ccccn4)cc3)C2)CC1 ZINC000585270562 568617330 /nfs/dbraw/zinc/61/73/30/568617330.db2.gz ZRGGBZHMPVVRLB-VWLOTQADSA-N 2 2 438.572 2.198 40 0 IEABLP Cc1cc(C)nc(Nc2cc(C)[nH+]c([C@H]3CN(C(=O)CC[NH+]4CCOCC4)CCO3)c2)n1 ZINC000257202822 568666420 /nfs/dbraw/zinc/66/64/20/568666420.db2.gz ANOPDCSWXGAIIR-OAQYLSRUSA-N 2 2 440.548 2.163 40 0 IEABLP CN(CC1(O)CCN(c2cc[nH+]c3ccncc32)CC1)C(=O)c1ccc(OCCC[NH3+])cc1 ZINC000257260163 568693224 /nfs/dbraw/zinc/69/32/24/568693224.db2.gz LBOQSZPLFQTHKI-UHFFFAOYSA-N 2 2 449.555 2.461 40 0 IEABLP Cc1cc(N2CCC(O)(CN(C)C(=O)c3cccc(OCC[NH3+])c3)CC2)c2cnccc2[nH+]1 ZINC000257267941 568696578 /nfs/dbraw/zinc/69/65/78/568696578.db2.gz MJNJWLWNOHUHIQ-UHFFFAOYSA-N 2 2 449.555 2.379 40 0 IEABLP CN(C[C@@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)c1cccc(OCCC[NH3+])c1 ZINC000257303203 568712756 /nfs/dbraw/zinc/71/27/56/568712756.db2.gz SGEQCSVZXHGYFP-VWLOTQADSA-N 2 2 449.555 2.461 40 0 IEABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+][C@@H]1c1ccc(F)cc1 ZINC000020674673 521092307 /nfs/dbraw/zinc/09/23/07/521092307.db2.gz FXLXXRLTQAYOKT-LEWJYISDSA-N 2 2 438.503 2.350 40 0 IEABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+][C@@H]1c1ccc(F)cc1 ZINC000020674670 521280564 /nfs/dbraw/zinc/28/05/64/521280564.db2.gz FXLXXRLTQAYOKT-NHCUHLMSSA-N 2 2 438.503 2.350 40 0 IEABLP CC[NH+]1CCN(C(=O)c2ccc3c(c2)nc2n(c3=O)CC[N@H+](Cc3ccccc3)CC2)CC1 ZINC000012186904 521670709 /nfs/dbraw/zinc/67/07/09/521670709.db2.gz HSZNHLANGVBZSP-UHFFFAOYSA-N 2 2 445.567 2.233 40 0 IEABLP CC[NH+]1CCN(C(=O)c2ccc3c(c2)nc2n(c3=O)CC[N@@H+](Cc3ccccc3)CC2)CC1 ZINC000012186904 521670710 /nfs/dbraw/zinc/67/07/10/521670710.db2.gz HSZNHLANGVBZSP-UHFFFAOYSA-N 2 2 445.567 2.233 40 0 IEABLP CNC(=O)[C@H]1C[N@H+](CCc2ccccc2)CCN1C(=O)c1ccccc1Cn1cc[nH+]c1C ZINC000257343936 556717143 /nfs/dbraw/zinc/71/71/43/556717143.db2.gz ZUZUGDNEBRIMGI-XMMPIXPASA-N 2 2 445.567 2.355 40 0 IEABLP CNC(=O)[C@H]1C[N@@H+](CCc2ccccc2)CCN1C(=O)c1ccccc1Cn1cc[nH+]c1C ZINC000257343936 556717145 /nfs/dbraw/zinc/71/71/45/556717145.db2.gz ZUZUGDNEBRIMGI-XMMPIXPASA-N 2 2 445.567 2.355 40 0 IEABLP Cc1cccc(Nc2ccc([C@@H]3CCC[N@H+](CC(=O)N4CCC(C(N)=O)CC4)C3)nc2)[nH+]1 ZINC000072353320 556926341 /nfs/dbraw/zinc/92/63/41/556926341.db2.gz SPMBGQFNZCMHOA-LJQANCHMSA-N 2 2 436.560 2.432 40 0 IEABLP Cc1cccc(Nc2ccc([C@@H]3CCC[N@@H+](CC(=O)N4CCC(C(N)=O)CC4)C3)nc2)[nH+]1 ZINC000072353320 556926343 /nfs/dbraw/zinc/92/63/43/556926343.db2.gz SPMBGQFNZCMHOA-LJQANCHMSA-N 2 2 436.560 2.432 40 0 IEABLP Cc1noc(C)c1C[N@@H+]1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(CC[NH+](C)C)[C@H]2CC1 ZINC000096145918 557175985 /nfs/dbraw/zinc/17/59/85/557175985.db2.gz MQOFJWRGFKXZIC-PMACEKPBSA-N 2 2 448.589 2.269 40 0 IEABLP Cc1noc(C)c1C[N@H+]1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(CC[NH+](C)C)[C@H]2CC1 ZINC000096145918 557175988 /nfs/dbraw/zinc/17/59/88/557175988.db2.gz MQOFJWRGFKXZIC-PMACEKPBSA-N 2 2 448.589 2.269 40 0 IEABLP C[N@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(F)c2)C[C@H]1NC(=O)Cn1cc[nH+]c1 ZINC000585262439 557201815 /nfs/dbraw/zinc/20/18/15/557201815.db2.gz KGOMDKCJKLTKEC-HTDNTCHWSA-N 2 2 438.503 2.220 40 0 IEABLP C[N@@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(F)c2)C[C@H]1NC(=O)Cn1cc[nH+]c1 ZINC000585262439 557201819 /nfs/dbraw/zinc/20/18/19/557201819.db2.gz KGOMDKCJKLTKEC-HTDNTCHWSA-N 2 2 438.503 2.220 40 0 IEABLP COc1ccc(C[N@H+](C)C[C@]2(O)CC[NH+](Cc3ccc(OCCO)c(OC)c3)C2)cc1 ZINC000585269632 557212226 /nfs/dbraw/zinc/21/22/26/557212226.db2.gz DPGDEQJMBMSFFG-XMMPIXPASA-N 2 2 430.545 2.144 40 0 IEABLP COc1ccc(C[N@@H+](C)C[C@]2(O)CC[NH+](Cc3ccc(OCCO)c(OC)c3)C2)cc1 ZINC000585269632 557212230 /nfs/dbraw/zinc/21/22/30/557212230.db2.gz DPGDEQJMBMSFFG-XMMPIXPASA-N 2 2 430.545 2.144 40 0 IEABLP COc1ccc(C[NH+](C)C[C@]2(O)CC[N@H+](Cc3ccc(OCCO)c(OC)c3)C2)cc1 ZINC000585269632 557212233 /nfs/dbraw/zinc/21/22/33/557212233.db2.gz DPGDEQJMBMSFFG-XMMPIXPASA-N 2 2 430.545 2.144 40 0 IEABLP COc1ccc(C[NH+](C)C[C@]2(O)CC[N@@H+](Cc3ccc(OCCO)c(OC)c3)C2)cc1 ZINC000585269632 557212236 /nfs/dbraw/zinc/21/22/36/557212236.db2.gz DPGDEQJMBMSFFG-XMMPIXPASA-N 2 2 430.545 2.144 40 0 IEABLP Cc1cc(N2CC[C@](O)(C[NH2+]Cc3cccc(OCC[NH+]4CCCCC4)c3)C2)nc[nH+]1 ZINC000585272196 557216653 /nfs/dbraw/zinc/21/66/53/557216653.db2.gz JMPFPFKWQOEUBW-DEOSSOPVSA-N 3 2 425.577 2.381 40 0 IEABLP C[N@H+](Cc1ccc(OCC[NH+]2CCOCC2)cc1)C[C@]1(O)CCN(c2ccc(F)cn2)C1 ZINC000585274214 557218504 /nfs/dbraw/zinc/21/85/04/557218504.db2.gz UQWLBXQOIKGVQV-XMMPIXPASA-N 2 2 444.551 2.005 40 0 IEABLP C[N@@H+](Cc1ccc(OCC[NH+]2CCOCC2)cc1)C[C@]1(O)CCN(c2ccc(F)cn2)C1 ZINC000585274214 557218506 /nfs/dbraw/zinc/21/85/06/557218506.db2.gz UQWLBXQOIKGVQV-XMMPIXPASA-N 2 2 444.551 2.005 40 0 IEABLP C[N@H+](Cc1ccc(OCC[NH+]2CCOCC2)cc1)C[C@@]1(O)CCN(c2ccc(F)cn2)C1 ZINC000585274211 557218561 /nfs/dbraw/zinc/21/85/61/557218561.db2.gz UQWLBXQOIKGVQV-DEOSSOPVSA-N 2 2 444.551 2.005 40 0 IEABLP C[N@@H+](Cc1ccc(OCC[NH+]2CCOCC2)cc1)C[C@@]1(O)CCN(c2ccc(F)cn2)C1 ZINC000585274211 557218564 /nfs/dbraw/zinc/21/85/64/557218564.db2.gz UQWLBXQOIKGVQV-DEOSSOPVSA-N 2 2 444.551 2.005 40 0 IEABLP CN(C[C@@]1(O)CCN(c2cccc3[nH+]ccn32)C1)C(=O)c1cccc(Cn2cc[nH+]c2)c1 ZINC000257250267 568688760 /nfs/dbraw/zinc/68/87/60/568688760.db2.gz JLVCEVQXHVLVTA-DEOSSOPVSA-N 2 2 430.512 2.293 40 0 IEABLP CN(CC1(O)CCN(c2cccc3[nH+]ccn32)CC1)C(=O)c1cccc(OCCC[NH3+])c1 ZINC000257265032 568695675 /nfs/dbraw/zinc/69/56/75/568695675.db2.gz LWZHZOUQGNPYPC-UHFFFAOYSA-N 2 2 437.544 2.165 40 0 IEABLP CN(CC1(O)CCN(c2cc[nH+]c3ccncc32)CC1)C(=O)c1cccc(OCCC[NH3+])c1 ZINC000257266501 568696239 /nfs/dbraw/zinc/69/62/39/568696239.db2.gz MDGWDKHNCBPGKX-UHFFFAOYSA-N 2 2 449.555 2.461 40 0 IEABLP CNc1cc(N2CCC[C@@](O)(CNC(=O)c3ccc(C[NH+]4CCCCC4)cc3)C2)nc[nH+]1 ZINC000257282554 568703343 /nfs/dbraw/zinc/70/33/43/568703343.db2.gz OUFLYLBALJIUPJ-XMMPIXPASA-N 2 2 438.576 2.266 40 0 IEABLP CNc1cc(N2CCC[C@@](O)(CNC(=O)c3ccc(C[NH+]4CCCCC4)cc3)C2)[nH+]cn1 ZINC000257282554 568703345 /nfs/dbraw/zinc/70/33/45/568703345.db2.gz OUFLYLBALJIUPJ-XMMPIXPASA-N 2 2 438.576 2.266 40 0 IEABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+][C@H]1c1ccc(F)cc1 ZINC000020674676 521279860 /nfs/dbraw/zinc/27/98/60/521279860.db2.gz FXLXXRLTQAYOKT-RTWAWAEBSA-N 2 2 438.503 2.350 40 0 IEABLP O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1[C@H]1CCCN(Cc2[nH]cc[nH+]2)C1 ZINC000019699647 556859427 /nfs/dbraw/zinc/85/94/27/556859427.db2.gz HHCYRDDPUWHSRI-FQEVSTJZSA-N 2 2 436.560 2.003 40 0 IEABLP CCc1[nH+]ccn1[C@@H](C)C(=O)N1CCC(c2ccc(C(=O)N3CC[NH+](C)CC3)cn2)CC1 ZINC000019708416 556868939 /nfs/dbraw/zinc/86/89/39/556868939.db2.gz MLSVCXIPODOEBG-SFHVURJKSA-N 2 2 438.576 2.195 40 0 IEABLP O=C(NC1CC2(C1)CC[NH+](Cc1ccc(-n3cc[nH+]c3)cc1)CC2)[C@@H]1CCCS1(=O)=O ZINC000585102760 557036886 /nfs/dbraw/zinc/03/68/86/557036886.db2.gz DZFXNSNKKQAPHU-NRFANRHFSA-N 2 2 442.585 2.310 40 0 IEABLP COc1cccc(OC[C@@H](O)C[N@H+](C)Cc2ccc(OCC[NH+]3CCOCC3)cc2)c1 ZINC000585271417 557214577 /nfs/dbraw/zinc/21/45/77/557214577.db2.gz FQASGTIIDMMYGA-NRFANRHFSA-N 2 2 430.545 2.278 40 0 IEABLP COc1cccc(OC[C@@H](O)C[N@@H+](C)Cc2ccc(OCC[NH+]3CCOCC3)cc2)c1 ZINC000585271417 557214579 /nfs/dbraw/zinc/21/45/79/557214579.db2.gz FQASGTIIDMMYGA-NRFANRHFSA-N 2 2 430.545 2.278 40 0 IEABLP COc1ccc(C[N@H+](C)C[C@]2(O)CC[NH+](Cc3ccc(OCCOCCO)cc3)C2)cc1 ZINC000585269947 568616698 /nfs/dbraw/zinc/61/66/98/568616698.db2.gz QWTWSALFFQAFQO-RUZDIDTESA-N 2 2 444.572 2.152 40 0 IEABLP COc1ccc(C[N@@H+](C)C[C@]2(O)CC[NH+](Cc3ccc(OCCOCCO)cc3)C2)cc1 ZINC000585269947 568616700 /nfs/dbraw/zinc/61/67/00/568616700.db2.gz QWTWSALFFQAFQO-RUZDIDTESA-N 2 2 444.572 2.152 40 0 IEABLP COc1ccc(C[NH+](C)C[C@]2(O)CC[N@H+](Cc3ccc(OCCOCCO)cc3)C2)cc1 ZINC000585269947 568616702 /nfs/dbraw/zinc/61/67/02/568616702.db2.gz QWTWSALFFQAFQO-RUZDIDTESA-N 2 2 444.572 2.152 40 0 IEABLP COc1ccc(C[NH+](C)C[C@]2(O)CC[N@@H+](Cc3ccc(OCCOCCO)cc3)C2)cc1 ZINC000585269947 568616703 /nfs/dbraw/zinc/61/67/03/568616703.db2.gz QWTWSALFFQAFQO-RUZDIDTESA-N 2 2 444.572 2.152 40 0 IEABLP Cc1cccc(Nc2cc(C)[nH+]c([C@@H]3CN(C(=O)CC[NH+]4CCOCC4)CCO3)c2)n1 ZINC000257225744 568676953 /nfs/dbraw/zinc/67/69/53/568676953.db2.gz FHOSVVNXHYXZCS-NRFANRHFSA-N 2 2 425.533 2.459 40 0 IEABLP CNc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(C[NH+]4CCCC4)cc3)C2)nc[nH+]1 ZINC000257231911 568679631 /nfs/dbraw/zinc/67/96/31/568679631.db2.gz GIRBXPLNCZYGIN-DEOSSOPVSA-N 2 2 438.576 2.218 40 0 IEABLP CNc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(C[NH+]4CCCC4)cc3)C2)[nH+]cn1 ZINC000257231911 568679633 /nfs/dbraw/zinc/67/96/33/568679633.db2.gz GIRBXPLNCZYGIN-DEOSSOPVSA-N 2 2 438.576 2.218 40 0 IEABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)C[N@H+](Cc3ccc[nH]3)CCO2)CC1 ZINC000257239701 568683856 /nfs/dbraw/zinc/68/38/56/568683856.db2.gz HQKJHIKDYQPGBV-HSZRJFAPSA-N 2 2 446.979 2.482 40 0 IEABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)C[N@@H+](Cc3ccc[nH]3)CCO2)CC1 ZINC000257239701 568683857 /nfs/dbraw/zinc/68/38/57/568683857.db2.gz HQKJHIKDYQPGBV-HSZRJFAPSA-N 2 2 446.979 2.482 40 0 IEABLP CN(CC1(O)CCN(c2cc[nH+]c3ccncc32)CC1)C(=O)c1ccc(OCC[NH3+])cc1 ZINC000257261135 568693683 /nfs/dbraw/zinc/69/36/83/568693683.db2.gz LFVUMUOVGAIUQK-UHFFFAOYSA-N 2 2 435.528 2.071 40 0 IEABLP CN(CC1(O)CCN(c2cc[nH+]c3ccncc32)CC1)C(=O)c1cccc(OCC[NH3+])c1 ZINC000257300875 568711666 /nfs/dbraw/zinc/71/16/66/568711666.db2.gz RWAHRGFMFPRJOW-UHFFFAOYSA-N 2 2 435.528 2.071 40 0 IEABLP CNC(=O)[C@@H]1C[N@H+](CCc2ccccc2)CCN1C(=O)c1cccc(Cn2cc[nH+]c2C)c1 ZINC000257200405 556700951 /nfs/dbraw/zinc/70/09/51/556700951.db2.gz ADDUCESBPXBJSP-DEOSSOPVSA-N 2 2 445.567 2.355 40 0 IEABLP CNC(=O)[C@@H]1C[N@@H+](CCc2ccccc2)CCN1C(=O)c1cccc(Cn2cc[nH+]c2C)c1 ZINC000257200405 556700955 /nfs/dbraw/zinc/70/09/55/556700955.db2.gz ADDUCESBPXBJSP-DEOSSOPVSA-N 2 2 445.567 2.355 40 0 IEABLP C[NH+](C)CCN1[C@H]2CC[N@H+](Cc3ccccn3)CC[C@@H]2Oc2ccccc2S1(=O)=O ZINC000096145914 557176069 /nfs/dbraw/zinc/17/60/69/557176069.db2.gz LHVMEBFPOQTUHG-PMACEKPBSA-N 2 2 430.574 2.060 40 0 IEABLP C[NH+](C)CCN1[C@H]2CC[N@@H+](Cc3ccccn3)CC[C@@H]2Oc2ccccc2S1(=O)=O ZINC000096145914 557176071 /nfs/dbraw/zinc/17/60/71/557176071.db2.gz LHVMEBFPOQTUHG-PMACEKPBSA-N 2 2 430.574 2.060 40 0 IEABLP COc1ccc(OC[C@H](O)C[N@H+](C)Cc2ccc(OCC[NH+]3CCOCC3)cc2)cc1 ZINC000585272100 557216741 /nfs/dbraw/zinc/21/67/41/557216741.db2.gz IYDUAOBLZFXYCX-OAQYLSRUSA-N 2 2 430.545 2.278 40 0 IEABLP COc1ccc(OC[C@H](O)C[N@@H+](C)Cc2ccc(OCC[NH+]3CCOCC3)cc2)cc1 ZINC000585272100 557216742 /nfs/dbraw/zinc/21/67/42/557216742.db2.gz IYDUAOBLZFXYCX-OAQYLSRUSA-N 2 2 430.545 2.278 40 0 IEABLP CN(C[C@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)c1ccc(OCCC[NH3+])cc1 ZINC000257261270 568693920 /nfs/dbraw/zinc/69/39/20/568693920.db2.gz LGMUTRXBZSBGHH-RUZDIDTESA-N 2 2 449.555 2.461 40 0 IEABLP CN(C[C@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)c1cccc(OCCC[NH3+])c1 ZINC000257303202 568712726 /nfs/dbraw/zinc/71/27/26/568712726.db2.gz SGEQCSVZXHGYFP-RUZDIDTESA-N 2 2 449.555 2.461 40 0 IEABLP O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[NH+]2CCN(c3ccccc3)CC2)on1)NC1CC1 ZINC000012482927 527125304 /nfs/dbraw/zinc/12/53/04/527125304.db2.gz WEFCGEPHYNWAMD-PMACEKPBSA-N 2 2 437.588 2.434 40 0 biogenic,in-vitro IEABLP O[C@H]1[C@H](C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)OC[C@@H]1[NH2+]Cc1ccccn1 ZINC000514289058 556625521 /nfs/dbraw/zinc/62/55/21/556625521.db2.gz PLKLJDNAOXENBO-PCCBWWKXSA-N 2 2 436.478 2.141 40 0 biogenic,in-vitro IEABLP COc1ccc(C[N@H+](C)[C@H]2CN(Cc3cccc(C[NH+]4CCOCC4)c3)C[C@@H]2O)cc1 ZINC000257336322 556706298 /nfs/dbraw/zinc/70/62/98/556706298.db2.gz YNXSGRVSOYZWSO-DQEYMECFSA-N 2 2 425.573 2.205 40 0 IEABLP COc1ccc(C[N@@H+](C)[C@H]2CN(Cc3cccc(C[NH+]4CCOCC4)c3)C[C@@H]2O)cc1 ZINC000257336322 556706299 /nfs/dbraw/zinc/70/62/99/556706299.db2.gz YNXSGRVSOYZWSO-DQEYMECFSA-N 2 2 425.573 2.205 40 0 IEABLP C[NH+]1CCN(c2nccc(C[NH+]3CCC4(CC3)Nc3ccccc3C3=[NH+]CCCN34)n2)CC1 ZINC000019590150 556824842 /nfs/dbraw/zinc/82/48/42/556824842.db2.gz QLJHUWDPZUPKFC-UHFFFAOYSA-N 3 2 446.603 2.099 40 0 IEABLP COc1ccc(C[N@H+](C)CC(=O)N2CCO[C@@H](c3ncncc3-c3cc[nH+]c(N)c3)C2)cc1 ZINC000072370866 556936855 /nfs/dbraw/zinc/93/68/55/556936855.db2.gz QGYLXQODTORFSX-OAQYLSRUSA-N 2 2 448.527 2.161 40 0 IEABLP COc1ccc(C[N@@H+](C)CC(=O)N2CCO[C@@H](c3ncncc3-c3cc[nH+]c(N)c3)C2)cc1 ZINC000072370866 556936857 /nfs/dbraw/zinc/93/68/57/556936857.db2.gz QGYLXQODTORFSX-OAQYLSRUSA-N 2 2 448.527 2.161 40 0 IEABLP COc1ccc(C[N@H+](C)CC(=O)N2CCO[C@H](c3ncncc3-c3cc[nH+]c(N)c3)C2)cc1 ZINC000072370865 556936895 /nfs/dbraw/zinc/93/68/95/556936895.db2.gz QGYLXQODTORFSX-NRFANRHFSA-N 2 2 448.527 2.161 40 0 IEABLP COc1ccc(C[N@@H+](C)CC(=O)N2CCO[C@H](c3ncncc3-c3cc[nH+]c(N)c3)C2)cc1 ZINC000072370865 556936898 /nfs/dbraw/zinc/93/68/98/556936898.db2.gz QGYLXQODTORFSX-NRFANRHFSA-N 2 2 448.527 2.161 40 0 IEABLP O[C@@]1(C[NH+]2CCC(F)(F)CC2)CC[N@H+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)C1 ZINC000585274733 568618463 /nfs/dbraw/zinc/61/84/63/568618463.db2.gz ZUKKDSNWLJLQMC-JOCHJYFZSA-N 3 2 439.547 2.066 40 0 IEABLP O[C@@]1(C[NH+]2CCC(F)(F)CC2)CC[N@@H+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)C1 ZINC000585274733 568618465 /nfs/dbraw/zinc/61/84/65/568618465.db2.gz ZUKKDSNWLJLQMC-JOCHJYFZSA-N 3 2 439.547 2.066 40 0 IEABLP C[NH+]1CCN(c2ccc(NC(=O)C[N@@H+]3CCC[C@@H]3c3cncc(-n4ccnc4)n3)cc2)CC1 ZINC000257285449 568704728 /nfs/dbraw/zinc/70/47/28/568704728.db2.gz PHCSBGTVCDPUAE-JOCHJYFZSA-N 2 2 446.559 2.190 40 0 IEABLP C[NH+]1CCN(c2ccc(NC(=O)C[N@H+]3CCC[C@@H]3c3cncc(-n4ccnc4)n3)cc2)CC1 ZINC000257285449 568704732 /nfs/dbraw/zinc/70/47/32/568704732.db2.gz PHCSBGTVCDPUAE-JOCHJYFZSA-N 2 2 446.559 2.190 40 0 IEABLP Cc1[nH+]ccn1C[C@@]1(O)CN(C(=O)c2ccnc(Oc3cccc(F)c3)c2)CC[N@@H+](C)C1 ZINC000257320406 568720111 /nfs/dbraw/zinc/72/01/11/568720111.db2.gz VWQSUMNBQHMARK-HSZRJFAPSA-N 2 2 439.491 2.337 40 0 IEABLP Cc1[nH+]ccn1C[C@@]1(O)CN(C(=O)c2ccnc(Oc3cccc(F)c3)c2)CC[N@H+](C)C1 ZINC000257320406 568720115 /nfs/dbraw/zinc/72/01/15/568720115.db2.gz VWQSUMNBQHMARK-HSZRJFAPSA-N 2 2 439.491 2.337 40 0 IEABLP C[C@@H](CO)Nc1nc(NCCC2CC[NH2+]CC2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328966296 568807938 /nfs/dbraw/zinc/80/79/38/568807938.db2.gz CKZQVRCUDLDYGX-AWEZNQCLSA-N 2 2 439.482 2.480 40 0 IEABLP