smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)C[C@@H](C)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1 ZINC000016758105 519432719 /nfs/dbraw/zinc/43/27/19/519432719.db2.gz XZLQNGBVWLOETP-QGZVFWFLSA-N 1 2 435.980 6.509 40 0 IKABLO CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3[nH+]c4ccccc4n32)ccc1O ZINC000020797295 520773160 /nfs/dbraw/zinc/77/31/60/520773160.db2.gz OKTRASHWAPXKDK-XMMPIXPASA-N 1 2 440.503 5.068 40 0 IKABLO CCOc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3[nH+]c4ccccc4n32)ccc1O ZINC000020797299 520781588 /nfs/dbraw/zinc/78/15/88/520781588.db2.gz OKTRASHWAPXKDK-DEOSSOPVSA-N 1 2 440.503 5.068 40 0 IKABLO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)n2c3ccccc3[nH+]c2N1 ZINC000020797442 520802630 /nfs/dbraw/zinc/80/26/30/520802630.db2.gz XZGKXMRTSYUXER-QFIPXVFZSA-N 1 2 449.341 6.271 40 0 IKABLO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cccc(F)c2)n2c3ccccc3[nH+]c2N1 ZINC000020797462 520802755 /nfs/dbraw/zinc/80/27/55/520802755.db2.gz HMKBLJXHDDFFHB-QFIPXVFZSA-N 1 2 432.886 5.756 40 0 IKABLO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(F)cc2)n2c3ccccc3[nH+]c2N1 ZINC000020797449 520803555 /nfs/dbraw/zinc/80/35/55/520803555.db2.gz LVMWXGZVZUIBOC-QFIPXVFZSA-N 1 2 432.886 5.756 40 0 IKABLO CCOc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cccc(C)c2)cc1 ZINC000020970366 521051001 /nfs/dbraw/zinc/05/10/01/521051001.db2.gz FDCJUMKVODWMHX-RUZDIDTESA-N 1 2 438.531 5.671 40 0 IKABLO COc1cc(C[N@@H+]2CCCCC[C@@H]2c2cc(-c3cccs3)on2)cc(OC)c1OC ZINC000012185570 522374781 /nfs/dbraw/zinc/37/47/81/522374781.db2.gz BIFYDAYSBLKHSA-GOSISDBHSA-N 1 2 428.554 5.546 40 0 IKABLO COc1cc(C[N@H+]2CCCCC[C@@H]2c2cc(-c3cccs3)on2)cc(OC)c1OC ZINC000012185570 522374791 /nfs/dbraw/zinc/37/47/91/522374791.db2.gz BIFYDAYSBLKHSA-GOSISDBHSA-N 1 2 428.554 5.546 40 0 IKABLO COc1ccc(-c2cc([C@@H]3CCCCC[N@@H+]3Cc3coc4ccccc4c3=O)no2)cc1 ZINC000012185637 523115203 /nfs/dbraw/zinc/11/52/03/523115203.db2.gz UPVGRCPIWRPIDW-QHCPKHFHSA-N 1 2 430.504 5.574 40 0 IKABLO COc1ccc(-c2cc([C@@H]3CCCCC[N@H+]3Cc3coc4ccccc4c3=O)no2)cc1 ZINC000012185637 523115213 /nfs/dbraw/zinc/11/52/13/523115213.db2.gz UPVGRCPIWRPIDW-QHCPKHFHSA-N 1 2 430.504 5.574 40 0 IKABLO COc1ccc(-c2cc([C@H]3CCCCC[N@@H+]3Cc3coc4ccccc4c3=O)no2)cc1 ZINC000012185641 523116126 /nfs/dbraw/zinc/11/61/26/523116126.db2.gz UPVGRCPIWRPIDW-HSZRJFAPSA-N 1 2 430.504 5.574 40 0 IKABLO COc1ccc(-c2cc([C@H]3CCCCC[N@H+]3Cc3coc4ccccc4c3=O)no2)cc1 ZINC000012185641 523116137 /nfs/dbraw/zinc/11/61/37/523116137.db2.gz UPVGRCPIWRPIDW-HSZRJFAPSA-N 1 2 430.504 5.574 40 0 IKABLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cccc(Cl)c2)cc1 ZINC000020970098 523969580 /nfs/dbraw/zinc/96/95/80/523969580.db2.gz DNMHBFVQWCCUMV-XMMPIXPASA-N 1 2 442.950 6.180 40 0 IKABLO CCc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000020969915 524052064 /nfs/dbraw/zinc/05/20/64/524052064.db2.gz WFQDBYGMEAJOFS-DEOSSOPVSA-N 1 2 426.495 5.665 40 0 IKABLO COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(Cl)cc2)=C(C)Nc2[nH+]c3ccccc3n21 ZINC000020797501 524743397 /nfs/dbraw/zinc/74/33/97/524743397.db2.gz LANZYIPLNKIIJO-HSZRJFAPSA-N 1 2 444.922 5.626 40 0 IKABLO Cc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@@H]1c1cccc(Cl)c1 ZINC000020970461 525231276 /nfs/dbraw/zinc/23/12/76/525231276.db2.gz QIRUCPRFVIIHRE-HSZRJFAPSA-N 1 2 428.923 5.926 40 0 IKABLO Cc1[nH+]cc(NC(=O)COc2ccc(C)cc2)n1-c1nc(-c2ccc(Cl)cc2)cs1 ZINC000041124354 527294076 /nfs/dbraw/zinc/29/40/76/527294076.db2.gz VETHZJIIADHVQY-UHFFFAOYSA-N 1 2 438.940 5.284 40 0 IKABLO O=c1c(C[N@@H+]2CCCCC[C@H]2c2cc(-c3ccc4c(c3)OCO4)on2)coc2ccccc21 ZINC000012185767 527450585 /nfs/dbraw/zinc/45/05/85/527450585.db2.gz WKDNCCREVKNOCI-NRFANRHFSA-N 1 2 444.487 5.294 40 0 IKABLO O=c1c(C[N@H+]2CCCCC[C@H]2c2cc(-c3ccc4c(c3)OCO4)on2)coc2ccccc21 ZINC000012185767 527450592 /nfs/dbraw/zinc/45/05/92/527450592.db2.gz WKDNCCREVKNOCI-NRFANRHFSA-N 1 2 444.487 5.294 40 0 IKABLO CC(C)(C)CC(=O)N[C@H]1[C@H](c2cccs2)[N@H+](Cc2ccccc2Cl)CC[C@@]1(C)O ZINC000514289655 556025373 /nfs/dbraw/zinc/02/53/73/556025373.db2.gz ARMKRNAUZZHOFM-QNWVGRARSA-N 1 2 435.033 5.021 40 0 biogenic,in-vitro IKABLO CC(C)(C)CC(=O)N[C@H]1[C@H](c2cccs2)[N@@H+](Cc2ccccc2Cl)CC[C@@]1(C)O ZINC000514289655 556025375 /nfs/dbraw/zinc/02/53/75/556025375.db2.gz ARMKRNAUZZHOFM-QNWVGRARSA-N 1 2 435.033 5.021 40 0 biogenic,in-vitro IKABLO O=C(C[NH+]1CCN(c2ccc(Cl)cc2)CC1)N1c2ccccc2Sc2ccccc21 ZINC000037100511 556440252 /nfs/dbraw/zinc/44/02/52/556440252.db2.gz WQKYFNJOENXNJO-UHFFFAOYSA-N 1 2 435.980 5.292 40 0 IKABLO COc1cccc(N2CC[NH+]([C@@H](C(=O)c3c(C)[nH]c4ccccc43)c3ccccc3)CC2)c1 ZINC000037100523 556440286 /nfs/dbraw/zinc/44/02/86/556440286.db2.gz QMBVBIABUPVZDO-HHHXNRCGSA-N 1 2 439.559 5.231 40 0 IKABLO C[NH+](C)c1ccc(-n2cccc2/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000408960834 556563763 /nfs/dbraw/zinc/56/37/63/556563763.db2.gz ONKJKFOLIXZUKV-STZFKDTASA-N 1 2 437.952 5.433 40 0 IKABLO O=c1c(C[NH+]2CCCCC2)c(-c2ccccc2)[nH]n1-c1c(Cl)cc(Cl)cc1Cl ZINC000016478031 556610958 /nfs/dbraw/zinc/61/09/58/556610958.db2.gz ZMQCZEGPIMFEGI-INIZCTEOSA-N 1 2 436.770 5.500 40 0 IKABLO O=C(NCc1ccccc1-n1cc[nH+]c1)c1ccc(CSc2ccc(Cl)cc2)cc1 ZINC000038752618 556616267 /nfs/dbraw/zinc/61/62/67/556616267.db2.gz LHRMHNZDGOLFII-UHFFFAOYSA-N 1 2 433.964 5.748 40 0 IKABLO Cc1cc(C)[nH+]c(Nc2nc(-c3ccccc3)cn2-c2ccc(Oc3ccccc3)cc2)c1 ZINC000040385423 556635683 /nfs/dbraw/zinc/63/56/83/556635683.db2.gz ZRTQPJCVYVDPRU-UHFFFAOYSA-N 1 2 432.527 7.087 40 0 IKABLO CCOC(=O)[C@@H](C)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1 ZINC000016757849 556639445 /nfs/dbraw/zinc/63/94/45/556639445.db2.gz XJCKPCUUDSJSBH-OAHLLOKOSA-N 1 2 437.952 5.785 40 0 IKABLO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3S[C@H](C)CC(C)=O)cc1 ZINC000016757535 556639569 /nfs/dbraw/zinc/63/95/69/556639569.db2.gz TVRFUZGDAPTMTF-GOSISDBHSA-N 1 2 431.561 5.946 40 0 IKABLO Cc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2cccc(F)c2)c1 ZINC000016757720 556639651 /nfs/dbraw/zinc/63/96/51/556639651.db2.gz WUIXRBJLOCOMLI-UHFFFAOYSA-N 1 2 425.532 6.827 40 0 IKABLO CCCCSc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 ZINC000016758000 556639764 /nfs/dbraw/zinc/63/97/64/556639764.db2.gz CXWQKLWPLLAZLC-UHFFFAOYSA-N 1 2 438.394 6.742 40 0 IKABLO CC(=O)C[C@H](C)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1 ZINC000016758102 556639848 /nfs/dbraw/zinc/63/98/48/556639848.db2.gz XZLQNGBVWLOETP-KRWDZBQOSA-N 1 2 435.980 6.509 40 0 IKABLO COc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)C4CCCCC4)C=C3C)[nH+]c2c1 ZINC000072320949 556709895 /nfs/dbraw/zinc/70/98/95/556709895.db2.gz MPGFIPWDOFNQQX-FUDKSRODSA-N 1 2 437.628 5.665 40 0 biogenic,in-vitro IKABLO COc1ccc2cc(C(=O)N3CC[C@H](c4[nH+]c(C5CCC5)n5c(C)csc45)C3)[nH]c2c1 ZINC000019240529 556726207 /nfs/dbraw/zinc/72/62/07/556726207.db2.gz NMWRVAXSTITCIH-KRWDZBQOSA-N 1 2 434.565 5.091 40 0 IKABLO O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000409028149 556727396 /nfs/dbraw/zinc/72/73/96/556727396.db2.gz KNHSYXWNRLZCMK-UHFFFAOYSA-N 1 2 430.592 5.239 40 0 IKABLO Fc1cccc(Nc2cc(-c3ccncc3)nc([C@@H]3CCCC[N@@H+]3Cc3ccncc3)n2)c1 ZINC000019294059 556733775 /nfs/dbraw/zinc/73/37/75/556733775.db2.gz ULHKQGFUXOVFFO-DEOSSOPVSA-N 1 2 440.526 5.544 40 0 IKABLO Fc1cccc(Nc2cc(-c3ccncc3)nc([C@@H]3CCCC[N@H+]3Cc3ccncc3)n2)c1 ZINC000019294059 556733779 /nfs/dbraw/zinc/73/37/79/556733779.db2.gz ULHKQGFUXOVFFO-DEOSSOPVSA-N 1 2 440.526 5.544 40 0 IKABLO CCc1noc(C)c1C(=O)N1CCC[C@@H](c2[nH+]c(Nc3ccccc3)n3ccsc23)C1 ZINC000019521202 556777995 /nfs/dbraw/zinc/77/79/95/556777995.db2.gz YBZTZXMVTFZQIT-MRXNPFEDSA-N 1 2 435.553 5.018 40 0 IKABLO COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)c(Cl)c1)[NH2+][C@@H](c1cccnc1OC)C2 ZINC000019550789 556795413 /nfs/dbraw/zinc/79/54/13/556795413.db2.gz DWBBZFWLKIDXHT-DENIHFKCSA-N 1 2 445.346 5.391 40 0 IKABLO COc1ccc(C[N@@H+]2CCCCC[C@@H]2c2cc(-c3cccs3)on2)c(OC)c1OC ZINC000019552775 556796530 /nfs/dbraw/zinc/79/65/30/556796530.db2.gz PWNMYQPVBJLJHS-GOSISDBHSA-N 1 2 428.554 5.546 40 0 IKABLO COc1ccc(C[N@H+]2CCCCC[C@@H]2c2cc(-c3cccs3)on2)c(OC)c1OC ZINC000019552775 556796531 /nfs/dbraw/zinc/79/65/31/556796531.db2.gz PWNMYQPVBJLJHS-GOSISDBHSA-N 1 2 428.554 5.546 40 0 IKABLO Cc1ccc[nH+]c1Nc1ccc([C@@H]2CCCN2C(=O)CCc2c[nH]c3ccccc23)nc1 ZINC000072353142 556925769 /nfs/dbraw/zinc/92/57/69/556925769.db2.gz XCUFBAICIAQFRS-DEOSSOPVSA-N 1 2 425.536 5.306 40 0 IKABLO COc1ccc(C(C)(C)C(=O)N2CCC[C@@H]2c2ccc(Nc3cccc(C)[nH+]3)cn2)cc1 ZINC000072353247 556926068 /nfs/dbraw/zinc/92/60/68/556926068.db2.gz DBSLCNJEYVIYDA-HSZRJFAPSA-N 1 2 430.552 5.179 40 0 IKABLO Cc1nc2ccc(C(=O)N3CCC[C@H](c4ccc(Nc5[nH+]cccc5C)cn4)C3)cc2s1 ZINC000072353375 556926578 /nfs/dbraw/zinc/92/65/78/556926578.db2.gz ZXPIMAQPJPSEMV-IBGZPJMESA-N 1 2 443.576 5.467 40 0 IKABLO COc1ccc(C(C)(C)C(=O)N2CCC[C@@H](c3ccc(Nc4cccc(C)[nH+]4)cn3)C2)cc1 ZINC000072353502 556927155 /nfs/dbraw/zinc/92/71/55/556927155.db2.gz RMCVTMLVKOEVAZ-HXUWFJFHSA-N 1 2 444.579 5.221 40 0 IKABLO Cc1cc(-c2ccc(N)[nH+]c2)cc([C@H]2CCCN(C(=O)CCc3cccc(Cl)c3)C2)n1 ZINC000072353722 556927915 /nfs/dbraw/zinc/92/79/15/556927915.db2.gz MIRLLRUXELTSLC-FQEVSTJZSA-N 1 2 434.971 5.026 40 0 IKABLO Cc1cc(-c2ccc(N)[nH+]c2)cc([C@H]2CCCN(C(=O)CCCc3ccc(F)c(C)c3)C2)n1 ZINC000072353768 556927955 /nfs/dbraw/zinc/92/79/55/556927955.db2.gz ANLRITLUZUGTIA-QFIPXVFZSA-N 1 2 446.570 5.211 40 0 IKABLO Cc1nn(C[C@H](C)c2cc(NCC3(c4cccc(C)c4)CCOCC3)nc(C)[nH+]2)c(C)c1C ZINC000072373182 556945714 /nfs/dbraw/zinc/94/57/14/556945714.db2.gz CJDGKHFCNZWEPV-IBGZPJMESA-N 1 2 447.627 5.179 40 0 IKABLO Cc1nn(C[C@@H](C)c2cc(NCC3(c4cccc(C)c4)CCOCC3)nc(C)[nH+]2)c(C)c1C ZINC000072373183 556945823 /nfs/dbraw/zinc/94/58/23/556945823.db2.gz CJDGKHFCNZWEPV-LJQANCHMSA-N 1 2 447.627 5.179 40 0 IKABLO Cc1cccc(Nc2ccc(C3CCN(C(=O)c4cc5cc(F)ccc5n4C)CC3)nc2)[nH+]1 ZINC000072374253 556947369 /nfs/dbraw/zinc/94/73/69/556947369.db2.gz NUJUEWZURKDKJS-UHFFFAOYSA-N 1 2 443.526 5.179 40 0 IKABLO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@H+](Cc1ccccc1)Cc1ccc(Cl)cc1 ZINC000057614023 557255344 /nfs/dbraw/zinc/25/53/44/557255344.db2.gz IXEDFURWVORQKJ-JOCHJYFZSA-N 1 2 426.008 5.871 40 0 IKABLO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@@H+](Cc1ccccc1)Cc1ccc(Cl)cc1 ZINC000057614023 557255349 /nfs/dbraw/zinc/25/53/49/557255349.db2.gz IXEDFURWVORQKJ-JOCHJYFZSA-N 1 2 426.008 5.871 40 0 IKABLO Cc1ccc([NH+]2CCC(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000219853869 557270344 /nfs/dbraw/zinc/27/03/44/557270344.db2.gz WUANDKMOCFZKKV-UHFFFAOYSA-N 1 2 437.436 5.568 40 0 IKABLO Cc1ccc([NH+]2CCC(C(=O)NCCSCc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000219853706 557270351 /nfs/dbraw/zinc/27/03/51/557270351.db2.gz KTIFZTBEVUJKEX-UHFFFAOYSA-N 1 2 437.436 5.568 40 0 IKABLO O=C(C[NH+]1CCCCCC1)Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2 ZINC000013503373 557338187 /nfs/dbraw/zinc/33/81/87/557338187.db2.gz ZPEXYDNAGPTEFD-UHFFFAOYSA-N 1 2 431.001 5.326 40 0 IKABLO COc1ccc(Oc2ccc(Cl)cc2NC(=O)c2ccc(Cn3cc[nH+]c3)cc2)cc1 ZINC000222970396 557409855 /nfs/dbraw/zinc/40/98/55/557409855.db2.gz BUHTVUBKTPHAIK-UHFFFAOYSA-N 1 2 433.895 5.638 40 0 IKABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(Cl)c4)cc3n2)c(C)c1 ZINC000014272787 557432337 /nfs/dbraw/zinc/43/23/37/557432337.db2.gz QRUWRVCHYAAIGI-UHFFFAOYSA-N 1 2 447.970 5.789 40 0 IKABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4Cl)cc3n2)c(C)c1 ZINC000014272808 557432358 /nfs/dbraw/zinc/43/23/58/557432358.db2.gz ZTNVQHPMNRCNKV-UHFFFAOYSA-N 1 2 447.970 5.789 40 0 IKABLO CCc1ccc(C(=O)Nc2cc3nn(-c4ccc([NH+](CC)CC)cc4C)nc3cc2C)cc1 ZINC000014272806 557432389 /nfs/dbraw/zinc/43/23/89/557432389.db2.gz CDTLAXWPEFUKOY-UHFFFAOYSA-N 1 2 441.579 5.698 40 0 IKABLO O=C(C[NH+]1CCN(c2cccc(Cl)c2)CC1)N1c2ccccc2Sc2ccccc21 ZINC000014608363 557448444 /nfs/dbraw/zinc/44/84/44/557448444.db2.gz FJXFUVIHXFJMNI-UHFFFAOYSA-N 1 2 435.980 5.292 40 0 IKABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C(C)C)cc4)cc3n2)cc1 ZINC000019634702 557502602 /nfs/dbraw/zinc/50/26/02/557502602.db2.gz JPYXQDUYABZACS-UHFFFAOYSA-N 1 2 441.579 5.951 40 0 IKABLO O=C(c1ccccc1-c1ncc(-c2ccccc2)o1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000224896417 557664167 /nfs/dbraw/zinc/66/41/67/557664167.db2.gz ZZONWJMASAXAAQ-FMIVXFBMSA-N 1 2 449.554 5.480 40 0 IKABLO O=C(c1cccc(OCc2ccccc2Cl)c1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000225778879 557776974 /nfs/dbraw/zinc/77/69/74/557776974.db2.gz ZXQAKCLVRYGMAK-JXMROGBWSA-N 1 2 446.978 5.390 40 0 IKABLO Cc1cccnc1C[N@@H+]1CCC[C@H]1c1csc(NC(=O)c2ccc(C(C)(C)C)cc2)n1 ZINC000585268809 568874510 /nfs/dbraw/zinc/87/45/10/568874510.db2.gz YGSIPSPUDNMPPU-QFIPXVFZSA-N 1 2 434.609 5.733 40 0 IKABLO Cc1cccnc1C[N@H+]1CCC[C@H]1c1csc(NC(=O)c2ccc(C(C)(C)C)cc2)n1 ZINC000585268809 568874512 /nfs/dbraw/zinc/87/45/12/568874512.db2.gz YGSIPSPUDNMPPU-QFIPXVFZSA-N 1 2 434.609 5.733 40 0 IKABLO COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@@H](c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000001236153 568886175 /nfs/dbraw/zinc/88/61/75/568886175.db2.gz NKPRFZGSTQTGKD-HSZRJFAPSA-N 1 2 436.577 5.047 40 0 IKABLO COc1ccc(N(CC(=O)c2ccc(-c3ccccc3)cc2)C2=[NH+]CCCCC2)c(OC)c1 ZINC000016769034 569161535 /nfs/dbraw/zinc/16/15/35/569161535.db2.gz FPOBLVJXCWVZEJ-UHFFFAOYSA-N 1 2 442.559 6.033 40 0 IKABLO Cc1c(C[N@@H+]2CCO[C@@H](c3c4cccnc4sc3C(=O)NC(C)C)C2)oc2ccccc12 ZINC000019703307 569233055 /nfs/dbraw/zinc/23/30/55/569233055.db2.gz STAFLXCTDUJHQH-OAQYLSRUSA-N 1 2 449.576 5.063 40 0 IKABLO Cc1c(C[N@H+]2CCO[C@@H](c3c4cccnc4sc3C(=O)NC(C)C)C2)oc2ccccc12 ZINC000019703307 569233056 /nfs/dbraw/zinc/23/30/56/569233056.db2.gz STAFLXCTDUJHQH-OAQYLSRUSA-N 1 2 449.576 5.063 40 0 IKABLO Cc1nc(Nc2cc(C)[nH+]c([C@@H]3CCN(C(=O)c4[nH]nc5ccc(C)cc54)C3)c2)sc1C ZINC000257209754 569275895 /nfs/dbraw/zinc/27/58/95/569275895.db2.gz BRSWJWHSCHTBDB-QGZVFWFLSA-N 1 2 446.580 5.021 40 0 IKABLO COc1ccccc1Cc1ccc(C(=O)N2CCCC[C@H]2c2[nH+]c(C)n3ccsc23)cn1 ZINC000257259203 569277283 /nfs/dbraw/zinc/27/72/83/569277283.db2.gz KXIBULNDYXGXEB-NRFANRHFSA-N 1 2 446.576 5.066 40 0 IKABLO O=C(c1ccccc1Cn1cc[nH+]c1)N1CCC[C@@H]1c1ccnc(-c2ccc(Cl)cc2)n1 ZINC000257331851 569279544 /nfs/dbraw/zinc/27/95/44/569279544.db2.gz XUNLYFLRHBDUTF-HSZRJFAPSA-N 1 2 443.938 5.019 40 0 IKABLO O=C(c1ccccc1Cn1cc[nH+]c1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257338582 569279632 /nfs/dbraw/zinc/27/96/32/569279632.db2.gz YYBKRACEQWLYOW-QHCPKHFHSA-N 1 2 443.938 5.019 40 0 IKABLO Cc1c(Br)cccc1Nc1cc(-c2ccccc2)[nH+]c(NC2CCCCC2)n1 ZINC000328965518 569285107 /nfs/dbraw/zinc/28/51/07/569285107.db2.gz CDMKLICRBQLAGG-UHFFFAOYSA-N 1 2 437.385 5.547 40 0 IKABLO FC(F)(F)c1ccc(Nc2cc(-c3ccccc3)[nH+]c(NC3CCCC3)n2)c(Cl)c1 ZINC000329002909 569285228 /nfs/dbraw/zinc/28/52/28/569285228.db2.gz KKRSKVADOYGBDP-UHFFFAOYSA-N 1 2 432.877 5.758 40 0 IKABLO Cc1ccc(Nc2cc(-c3ccccc3)[nH+]c(NC3CCCCC3)n2)c(Br)c1 ZINC000329026289 569285362 /nfs/dbraw/zinc/28/53/62/569285362.db2.gz PLVCENSBBVDRBA-UHFFFAOYSA-N 1 2 437.385 5.547 40 0 IKABLO Cc1cc(N2CCc3ccc(OC(F)(F)F)cc3C2)nc(Nc2cccc(Cl)c2)[nH+]1 ZINC000329020317 569285385 /nfs/dbraw/zinc/28/53/85/569285385.db2.gz OATSJDULRQXOLJ-UHFFFAOYSA-N 1 2 434.849 5.643 40 0 IKABLO CC[C@@H](C)Nc1nc(Nc2c(C)cc(Br)cc2C)cc(-c2ccccc2)[nH+]1 ZINC000329030374 569285390 /nfs/dbraw/zinc/28/53/90/569285390.db2.gz QDZOMNKFFXQXBE-MRXNPFEDSA-N 1 2 425.374 5.321 40 0 IKABLO Oc1c(Cl)cc(Nc2cc(-c3ccccc3)[nH+]c(NC3CCCCC3)n2)cc1Cl ZINC000329024974 569285417 /nfs/dbraw/zinc/28/54/17/569285417.db2.gz PDXZTLNXUUFSJP-UHFFFAOYSA-N 1 2 429.351 5.488 40 0 IKABLO COc1ccccc1[C@H](c1c(C)c(C)sc1NC(=O)c1ccccc1)[NH+]1CCOCC1 ZINC000015441149 569515758 /nfs/dbraw/zinc/51/57/58/569515758.db2.gz UEOLLPLCBQJTLR-HSZRJFAPSA-N 1 2 436.577 5.047 40 0 IKABLO CC(C)(C)Nc1nc(NCc2ccccc2F)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328971676 569582922 /nfs/dbraw/zinc/58/29/22/569582922.db2.gz DSDWSWJEQALVNS-UHFFFAOYSA-N 1 2 434.437 6.004 40 0 IKABLO Cc1cc(Br)cc(C)c1Nc1cc(-c2ccccc2)[nH+]c(NC(C)(C)C)n1 ZINC000329037538 569583184 /nfs/dbraw/zinc/58/31/84/569583184.db2.gz ROMGWAPFRWBRQI-UHFFFAOYSA-N 1 2 425.374 6.477 40 0 IKABLO CCNc1nc(Nc2ccc(C(C)C)c(C)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329046503 569583993 /nfs/dbraw/zinc/58/39/93/569583993.db2.gz UBGRZPJXTJOFDH-UHFFFAOYSA-N 1 2 430.474 6.649 40 0 IKABLO Cc1ccc(Nc2cc(-c3ccccc3)[nH+]c(N[C@@H](CO)C(C)C)n2)cc1C(F)(F)F ZINC000328984938 569584304 /nfs/dbraw/zinc/58/43/04/569584304.db2.gz HQYCPFPPIMDXKZ-FQEVSTJZSA-N 1 2 430.474 5.643 40 0 IKABLO CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(Cl)cc2)n2c3ccccc3[nH+]c2N1 ZINC000020969934 520802776 /nfs/dbraw/zinc/80/27/76/520802776.db2.gz JSOKVDJPEABERO-JOCHJYFZSA-N 1 2 432.886 5.756 40 0 IKABLO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cccc(O)c2)n2c3ccccc3[nH+]c2N1 ZINC000020797484 520802881 /nfs/dbraw/zinc/80/28/81/520802881.db2.gz QVGZUQDLPSEEJK-QFIPXVFZSA-N 1 2 430.895 5.323 40 0 IKABLO CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccc(Cl)c2)n2c3ccccc3[nH+]c2N1 ZINC000020969943 520803170 /nfs/dbraw/zinc/80/31/70/520803170.db2.gz FDIHJOXYGLMISI-JOCHJYFZSA-N 1 2 432.886 5.756 40 0 IKABLO CCOc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000020969930 521264610 /nfs/dbraw/zinc/26/46/10/521264610.db2.gz HCYZCIGZKHUUSX-DEOSSOPVSA-N 1 2 442.494 5.502 40 0 IKABLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cccc(OC)c2)cc1 ZINC000020970126 523969167 /nfs/dbraw/zinc/96/91/67/523969167.db2.gz IRXZUKGGKYUNLF-VWLOTQADSA-N 1 2 438.531 5.535 40 0 IKABLO CCc1ccc([C@@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000020970240 524033956 /nfs/dbraw/zinc/03/39/56/524033956.db2.gz CCCGZRRKGTVMLY-RUZDIDTESA-N 1 2 438.531 5.535 40 0 IKABLO CCc1ccc([C@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000020970244 524051850 /nfs/dbraw/zinc/05/18/50/524051850.db2.gz CCCGZRRKGTVMLY-VWLOTQADSA-N 1 2 438.531 5.535 40 0 IKABLO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cccc(Cl)c2)cc1 ZINC000020970273 524469645 /nfs/dbraw/zinc/46/96/45/524469645.db2.gz WYHMNIQHHCQBGF-QHCPKHFHSA-N 1 2 444.922 5.626 40 0 IKABLO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cccc(Cl)c2)cc1 ZINC000020970269 524470045 /nfs/dbraw/zinc/47/00/45/524470045.db2.gz WYHMNIQHHCQBGF-HSZRJFAPSA-N 1 2 444.922 5.626 40 0 IKABLO Cc1ccc(N2c3[nH]c(=O)c4ccccc4c3C(=O)C23C=C[NH+](Cc2ccccc2)C=C3)cc1 ZINC000057384814 524990633 /nfs/dbraw/zinc/99/06/33/524990633.db2.gz MJSCQJAWVVNHMH-UHFFFAOYSA-N 1 2 445.522 5.453 40 0 IKABLO Cc1ccccc1CN1CC[NH+](CCO[C@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000022462882 525144498 /nfs/dbraw/zinc/14/44/98/525144498.db2.gz VEVSKUJZSMGTMM-HHHXNRCGSA-N 1 2 435.011 5.572 40 0 in-man IKABLO CSc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000020969923 526075096 /nfs/dbraw/zinc/07/50/96/526075096.db2.gz IFCUJIHVHKWZGS-QHCPKHFHSA-N 1 2 444.535 5.825 40 0 IKABLO Cc1[nH+]c2cc(F)ccc2n1C1CCN(C(=O)Nc2ccccc2-c2ccccc2)CC1 ZINC000035314282 527121626 /nfs/dbraw/zinc/12/16/26/527121626.db2.gz AUAZGAPAFDPFAS-UHFFFAOYSA-N 1 2 428.511 6.020 40 0 IKABLO Cc1[nH+]cc(NC(=O)c2ccc(Cl)cc2Cl)n1-c1nc(-c2cccs2)cs1 ZINC000035682748 527300567 /nfs/dbraw/zinc/30/05/67/527300567.db2.gz FKHLIVDOEVLQQJ-UHFFFAOYSA-N 1 2 435.361 5.925 40 0 IKABLO O=C(c1ccc(CSc2ccccc2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408562600 555906035 /nfs/dbraw/zinc/90/60/35/555906035.db2.gz CZWYKUJVSTUNPD-JXMROGBWSA-N 1 2 428.601 5.450 40 0 IKABLO Cc1[nH]c2ccccc2c1C(=O)[C@H](c1ccccc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000037100517 556440308 /nfs/dbraw/zinc/44/03/08/556440308.db2.gz DYBPQEIEBDTVKP-SANMLTNESA-N 1 2 427.523 5.362 40 0 IKABLO COc1ccccc1N1CC[NH+]([C@H](C(=O)c2c(C)[nH]c3ccccc32)c2ccccc2)CC1 ZINC000037100535 556440380 /nfs/dbraw/zinc/44/03/80/556440380.db2.gz YJOOUQNKLQYYDY-MHZLTWQESA-N 1 2 439.559 5.231 40 0 IKABLO S=C(Nc1c2ccccc2nc2c1CCCC2)Nc1c2ccccc2[nH+]c2c1CCCC2 ZINC000013222699 556499009 /nfs/dbraw/zinc/49/90/09/556499009.db2.gz GMCNXFSROKTTBP-UHFFFAOYSA-N 1 2 438.600 6.350 40 0 IKABLO Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)Nc3ccc(-n4cc[nH+]c4)c(Cl)c3)c12 ZINC000036616967 556516561 /nfs/dbraw/zinc/51/65/61/556516561.db2.gz UAFOJOJTJKFWMN-UHFFFAOYSA-N 1 2 448.939 5.097 40 0 IKABLO CC(=O)[C@@H](C[NH+](CC(C)C)CC(C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O ZINC000031841580 556526889 /nfs/dbraw/zinc/52/68/89/556526889.db2.gz WLJJKQXSWXBIGG-ILBGXUMGSA-N 1 2 449.591 5.450 40 0 IKABLO [NH2+]=C1S[C@@H](C(=O)c2ccccc2)[C@H](c2ccccc2)N1c1ccc(Br)cc1 ZINC000034851830 556583841 /nfs/dbraw/zinc/58/38/41/556583841.db2.gz MREHBNKRCIYRIK-PZJWPPBQSA-N 1 2 437.362 5.930 40 0 IKABLO Fc1cccc(Cl)c1CSc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccccc1 ZINC000016757613 556639559 /nfs/dbraw/zinc/63/95/59/556639559.db2.gz ZLKFODWIRFHPAH-UHFFFAOYSA-N 1 2 445.950 7.172 40 0 IKABLO CC[C@H](Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1)C(=O)OC ZINC000016757773 556639577 /nfs/dbraw/zinc/63/95/77/556639577.db2.gz GOPSBTPMLPIPHA-IBGZPJMESA-N 1 2 437.952 5.785 40 0 IKABLO Cc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCC(=O)c2ccccc2)c1 ZINC000016757726 556639599 /nfs/dbraw/zinc/63/95/99/556639599.db2.gz FGTITANCBLZVAV-UHFFFAOYSA-N 1 2 435.552 6.371 40 0 IKABLO Clc1ccccc1CSc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccccc1 ZINC000016757546 556639622 /nfs/dbraw/zinc/63/96/22/556639622.db2.gz COVWZVUYVKPWBO-UHFFFAOYSA-N 1 2 427.960 7.033 40 0 IKABLO COC(=O)[C@@H](C)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1 ZINC000016758032 556639795 /nfs/dbraw/zinc/63/97/95/556639795.db2.gz XZRSHTYDGYAYJM-OAHLLOKOSA-N 1 2 437.952 5.703 40 0 IKABLO CCOC(=O)CSc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1 ZINC000016758093 556639860 /nfs/dbraw/zinc/63/98/60/556639860.db2.gz BGBJCKCJPQQTCS-UHFFFAOYSA-N 1 2 437.952 5.705 40 0 IKABLO Clc1ccc(OCC[C@@H](Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000017108793 556667566 /nfs/dbraw/zinc/66/75/66/556667566.db2.gz YLMDZEPSHJDDIY-ZDUSSCGKSA-N 1 2 430.162 6.750 40 0 IKABLO COc1ccccc1Oc1ccc(Cl)cc1NC(=O)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000044854571 556671305 /nfs/dbraw/zinc/67/13/05/556671305.db2.gz OBCDZFHKQVQPLF-UHFFFAOYSA-N 1 2 433.895 5.638 40 0 IKABLO Cc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)NC4CCCCC4)C=C3C)[nH+]c2c1 ZINC000072320851 556709874 /nfs/dbraw/zinc/70/98/74/556709874.db2.gz ODQIWTBKXZKJEX-FUDKSRODSA-N 1 2 436.644 5.900 40 0 biogenic,in-vitro IKABLO Cc1ccc2[nH+]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)NC4CCCCC4)C=C3C)[nH]c2c1 ZINC000072320851 556709876 /nfs/dbraw/zinc/70/98/76/556709876.db2.gz ODQIWTBKXZKJEX-FUDKSRODSA-N 1 2 436.644 5.900 40 0 biogenic,in-vitro IKABLO Fc1cccc(Nc2cc(-c3cccnc3)nc([C@H]3CCCC[N@@H+]3Cc3cccnc3)n2)c1 ZINC000019294055 556733708 /nfs/dbraw/zinc/73/37/08/556733708.db2.gz JCXMNAHJFUXSPY-XMMPIXPASA-N 1 2 440.526 5.544 40 0 IKABLO Fc1cccc(Nc2cc(-c3cccnc3)nc([C@H]3CCCC[N@H+]3Cc3cccnc3)n2)c1 ZINC000019294055 556733710 /nfs/dbraw/zinc/73/37/10/556733710.db2.gz JCXMNAHJFUXSPY-XMMPIXPASA-N 1 2 440.526 5.544 40 0 IKABLO Clc1ccc(C[N@@H+]2CCC[C@@H]2c2nnc(-c3nccc4ccccc43)o2)cc1Cl ZINC000019376470 556752319 /nfs/dbraw/zinc/75/23/19/556752319.db2.gz JBSQNXKAWPHCRY-LJQANCHMSA-N 1 2 425.319 5.929 40 0 IKABLO Clc1ccc(C[N@H+]2CCC[C@@H]2c2nnc(-c3nccc4ccccc43)o2)cc1Cl ZINC000019376470 556752323 /nfs/dbraw/zinc/75/23/23/556752323.db2.gz JBSQNXKAWPHCRY-LJQANCHMSA-N 1 2 425.319 5.929 40 0 IKABLO Clc1cc2c(cc1C[N@@H+]1CCC[C@H]1c1nnc(-c3nccc4ccccc43)o1)OCO2 ZINC000019376469 556752420 /nfs/dbraw/zinc/75/24/20/556752420.db2.gz SVJVRPXALNSDNK-SFHVURJKSA-N 1 2 434.883 5.004 40 0 IKABLO Clc1cc2c(cc1C[N@H+]1CCC[C@H]1c1nnc(-c3nccc4ccccc43)o1)OCO2 ZINC000019376469 556752421 /nfs/dbraw/zinc/75/24/21/556752421.db2.gz SVJVRPXALNSDNK-SFHVURJKSA-N 1 2 434.883 5.004 40 0 IKABLO Fc1cccc(Nc2cc(-c3ccncc3)nc([C@H]3CCCC[N@@H+]3Cc3ccccn3)n2)c1 ZINC000019401741 556753757 /nfs/dbraw/zinc/75/37/57/556753757.db2.gz JIRCPHMXIHUNLT-XMMPIXPASA-N 1 2 440.526 5.544 40 0 IKABLO Fc1cccc(Nc2cc(-c3ccncc3)nc([C@H]3CCCC[N@H+]3Cc3ccccn3)n2)c1 ZINC000019401741 556753762 /nfs/dbraw/zinc/75/37/62/556753762.db2.gz JIRCPHMXIHUNLT-XMMPIXPASA-N 1 2 440.526 5.544 40 0 IKABLO Fc1cccc(Nc2cc(-c3ccncc3)nc([C@@H]3CCCC[N@@H+]3Cc3ccccn3)n2)c1 ZINC000019401738 556753787 /nfs/dbraw/zinc/75/37/87/556753787.db2.gz JIRCPHMXIHUNLT-DEOSSOPVSA-N 1 2 440.526 5.544 40 0 IKABLO Fc1cccc(Nc2cc(-c3ccncc3)nc([C@@H]3CCCC[N@H+]3Cc3ccccn3)n2)c1 ZINC000019401738 556753792 /nfs/dbraw/zinc/75/37/92/556753792.db2.gz JIRCPHMXIHUNLT-DEOSSOPVSA-N 1 2 440.526 5.544 40 0 IKABLO C[C@@H](c1ccncc1)[N@@H+]1CCC[C@@H]1c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000019459699 556767011 /nfs/dbraw/zinc/76/70/11/556767011.db2.gz JYNCIIWGLXPXPJ-KBXCAEBGSA-N 1 2 443.498 5.770 40 0 IKABLO C[C@@H](c1ccncc1)[N@H+]1CCC[C@@H]1c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000019459699 556767014 /nfs/dbraw/zinc/76/70/14/556767014.db2.gz JYNCIIWGLXPXPJ-KBXCAEBGSA-N 1 2 443.498 5.770 40 0 IKABLO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)N(c1ccccc1)c1ccccc1 ZINC000001221535 556767962 /nfs/dbraw/zinc/76/79/62/556767962.db2.gz YRDKBFOXILXFND-UHFFFAOYSA-N 1 2 437.528 5.273 40 0 IKABLO O=C(C[NH+]1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1)Nc1cccc(C(F)(F)F)c1 ZINC000001359087 556786152 /nfs/dbraw/zinc/78/61/52/556786152.db2.gz FTDIUUHZKVNRIT-UHFFFAOYSA-N 1 2 436.865 5.053 40 0 IKABLO Cc1[nH+]c2cc(F)ccc2n1C1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1 ZINC000001380381 556796632 /nfs/dbraw/zinc/79/66/32/556796632.db2.gz GLNRVMDLKIWZPY-UHFFFAOYSA-N 1 2 428.511 6.079 40 0 IKABLO Cc1[nH+]c2ccccn2c1CC(=O)N1CCC[C@@H]1c1cc(Cc2cccc(C)c2)cc(C)n1 ZINC000019691968 556847903 /nfs/dbraw/zinc/84/79/03/556847903.db2.gz KXLQWCUHWYPMAS-RUZDIDTESA-N 1 2 438.575 5.152 40 0 IKABLO COc1c(C)cccc1C[N@@H+]1CCCC[C@H]1c1ncc(C(=O)Nc2ccccc2F)c(C)n1 ZINC000019764792 556909236 /nfs/dbraw/zinc/90/92/36/556909236.db2.gz ABRUFUVBXJCIPV-QHCPKHFHSA-N 1 2 448.542 5.221 40 0 IKABLO COc1c(C)cccc1C[N@H+]1CCCC[C@H]1c1ncc(C(=O)Nc2ccccc2F)c(C)n1 ZINC000019764792 556909242 /nfs/dbraw/zinc/90/92/42/556909242.db2.gz ABRUFUVBXJCIPV-QHCPKHFHSA-N 1 2 448.542 5.221 40 0 IKABLO C=C1[NH+]=C(SCc2cccc(C)c2)N[C@H](c2cccc(Cl)c2Cl)C1C(=O)OCC ZINC000408987250 556909875 /nfs/dbraw/zinc/90/98/75/556909875.db2.gz FIIDYBZPGYGBKK-HXUWFJFHSA-N 1 2 449.403 6.073 40 0 IKABLO CCn1c(C)[nH+]c2cc(NC(=O)c3sc4ccccc4c3[C@H]3CCN(C(C)=O)C3)ccc21 ZINC000072352589 556924871 /nfs/dbraw/zinc/92/48/71/556924871.db2.gz PFLOASSLJDXEOH-KRWDZBQOSA-N 1 2 446.576 5.167 40 0 IKABLO Cc1cccc(Nc2ccc([C@@H]3CCCN(C(=O)CCc4c[nH]c5ccccc45)C3)nc2)[nH+]1 ZINC000072353394 556926558 /nfs/dbraw/zinc/92/65/58/556926558.db2.gz DBLOTUGGEVHQKG-OAQYLSRUSA-N 1 2 439.563 5.349 40 0 IKABLO Cc1cc(-c2ccc(N)[nH+]c2)cc([C@@H]2CCCN(C(=O)CCc3cccc(Cl)c3)C2)n1 ZINC000072353721 556927927 /nfs/dbraw/zinc/92/79/27/556927927.db2.gz MIRLLRUXELTSLC-HXUWFJFHSA-N 1 2 434.971 5.026 40 0 IKABLO Cc1cc(C)n2ncc(C[N@@H+]3CCc4nc(-c5cccc(C(F)(F)F)c5)sc4C3)c2n1 ZINC000072392028 556962978 /nfs/dbraw/zinc/96/29/78/556962978.db2.gz SVYZNUFMNBTTIF-UHFFFAOYSA-N 1 2 443.498 5.047 40 0 IKABLO Cc1cc(C)n2ncc(C[N@H+]3CCc4nc(-c5cccc(C(F)(F)F)c5)sc4C3)c2n1 ZINC000072392028 556962980 /nfs/dbraw/zinc/96/29/80/556962980.db2.gz SVYZNUFMNBTTIF-UHFFFAOYSA-N 1 2 443.498 5.047 40 0 IKABLO Cc1nc2sccn2c1C[N@@H+]1CCc2nc(-c3cccc(C(F)(F)F)c3)sc2C1 ZINC000072392026 556962999 /nfs/dbraw/zinc/96/29/99/556962999.db2.gz HQBBWMUWAUNMRS-UHFFFAOYSA-N 1 2 434.512 5.405 40 0 IKABLO Cc1nc2sccn2c1C[N@H+]1CCc2nc(-c3cccc(C(F)(F)F)c3)sc2C1 ZINC000072392026 556963001 /nfs/dbraw/zinc/96/30/01/556963001.db2.gz HQBBWMUWAUNMRS-UHFFFAOYSA-N 1 2 434.512 5.405 40 0 IKABLO CN1CC[NH+]([C@H](c2c3ccccc3n(O)c2-c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000020192833 556996688 /nfs/dbraw/zinc/99/66/88/556996688.db2.gz HFAIOBHVXRQEGX-VWLOTQADSA-N 1 2 431.967 5.536 40 0 IKABLO O=C(/C(=C/c1ccccc1Cl)c1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408562911 557040470 /nfs/dbraw/zinc/04/04/70/557040470.db2.gz GSWHLRPKYDTGTN-OBOROZHESA-N 1 2 442.990 5.738 40 0 IKABLO O=C(CSCc1c(Cl)cccc1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408577107 557043194 /nfs/dbraw/zinc/04/31/94/557043194.db2.gz WNVKHVKTYRADDH-VMPITWQZSA-N 1 2 435.420 5.084 40 0 IKABLO CCCCCCOc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2C)=C(C)[NH+]=C2N=CNN21 ZINC000408625060 557071580 /nfs/dbraw/zinc/07/15/80/557071580.db2.gz HYQJZANTVHFEGX-XMMPIXPASA-N 1 2 445.567 5.126 40 0 IKABLO S=C(Nc1cc[nH+]cc1)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 ZINC000408735324 557142646 /nfs/dbraw/zinc/14/26/46/557142646.db2.gz MXAYPHXJBNFLEY-UHFFFAOYSA-N 1 2 433.540 5.590 40 0 IKABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccnc4Cl)cc3n2)c(C)c1 ZINC000008832217 557176593 /nfs/dbraw/zinc/17/65/93/557176593.db2.gz ZURSSTUUKQLVRK-UHFFFAOYSA-N 1 2 448.958 5.184 40 0 IKABLO COc1ccc(CC[N@H+](Cc2ccncc2)Cc2c(Cl)cccc2Cl)cc1OC ZINC000013989508 557400159 /nfs/dbraw/zinc/40/01/59/557400159.db2.gz IFAOLLLEIGGAOB-UHFFFAOYSA-N 1 2 431.363 5.651 40 0 IKABLO COc1ccc(CC[N@@H+](Cc2ccncc2)Cc2c(Cl)cccc2Cl)cc1OC ZINC000013989508 557400165 /nfs/dbraw/zinc/40/01/65/557400165.db2.gz IFAOLLLEIGGAOB-UHFFFAOYSA-N 1 2 431.363 5.651 40 0 IKABLO Cc1[nH]c2cc(C)ccc2c1C(=O)C[NH+]1CCC2(CC1)CC(=O)c1cc(Cl)ccc1O2 ZINC000013999762 557403337 /nfs/dbraw/zinc/40/33/37/557403337.db2.gz MEHDSCGJRRZHFW-UHFFFAOYSA-N 1 2 436.939 5.121 40 0 IKABLO CCCC[C@H](CC)C(=O)Nc1sc2c(c1C(=O)OCC)CC[N@@H+](Cc1ccccc1)C2 ZINC000014162694 557424799 /nfs/dbraw/zinc/42/47/99/557424799.db2.gz UUDBXSBIBXXYFW-IBGZPJMESA-N 1 2 442.625 5.638 40 0 IKABLO CCCC[C@H](CC)C(=O)Nc1sc2c(c1C(=O)OCC)CC[N@H+](Cc1ccccc1)C2 ZINC000014162694 557424800 /nfs/dbraw/zinc/42/48/00/557424800.db2.gz UUDBXSBIBXXYFW-IBGZPJMESA-N 1 2 442.625 5.638 40 0 IKABLO C[NH+](C)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)cc1 ZINC000223107039 557432272 /nfs/dbraw/zinc/43/22/72/557432272.db2.gz DRBWDMMSPVUEHE-JWQCQUIFSA-N 1 2 445.636 5.244 40 0 IKABLO Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)o2)cc1Cl ZINC000017100920 557489635 /nfs/dbraw/zinc/48/96/35/557489635.db2.gz ABRJZQWJCZUHTE-PKNBQFBNSA-N 1 2 436.939 5.393 40 0 IKABLO c1ccc(CN2CC[N@H+](Cc3ccccc3)C2c2cccc(OC[C@H]3C=CC=CC3)c2)cc1 ZINC000019332121 557499189 /nfs/dbraw/zinc/49/91/89/557499189.db2.gz IORPYSWXBWTLHJ-MHZLTWQESA-N 1 2 436.599 6.214 40 0 IKABLO c1ccc(CN2CC[N@@H+](Cc3ccccc3)C2c2cccc(OC[C@H]3C=CC=CC3)c2)cc1 ZINC000019332121 557499190 /nfs/dbraw/zinc/49/91/90/557499190.db2.gz IORPYSWXBWTLHJ-MHZLTWQESA-N 1 2 436.599 6.214 40 0 IKABLO CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc([NH+](CC)CC)cc4)nc3cc2C)cc1 ZINC000019638632 557503513 /nfs/dbraw/zinc/50/35/13/557503513.db2.gz CSKXVLPMSZDWCM-UHFFFAOYSA-N 1 2 443.551 5.226 40 0 IKABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)Cc4ccc(Cl)cc4)cc3n2)cc1 ZINC000019646742 557505208 /nfs/dbraw/zinc/50/52/08/557505208.db2.gz KWIZWNSMTWECPG-UHFFFAOYSA-N 1 2 447.970 5.410 40 0 IKABLO C[NH+](C)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)cc1 ZINC000224175066 557570678 /nfs/dbraw/zinc/57/06/78/557570678.db2.gz YMHSGIJYGGMHQJ-DQEYMECFSA-N 1 2 439.588 5.115 40 0 IKABLO Cc1cccc2[nH+]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CN4C(=O)C5=C(CCCC5)C4=O)C=C3C)[nH]c21 ZINC000077262079 560046748 /nfs/dbraw/zinc/04/67/48/560046748.db2.gz AZBKKELNGXLHNF-JTAQYXEDSA-N 1 2 445.607 5.508 40 0 biogenic,in-vitro IKABLO Cc1cccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CN4C(=O)C5=C(CCCC5)C4=O)C=C3C)[nH+]c21 ZINC000077262079 560046749 /nfs/dbraw/zinc/04/67/49/560046749.db2.gz AZBKKELNGXLHNF-JTAQYXEDSA-N 1 2 445.607 5.508 40 0 biogenic,in-vitro IKABLO Fc1ccc(-c2noc([C@@H]3Cc4[nH+]c[nH]c4CN3Cc3cc4ccccc4o3)n2)cc1Cl ZINC000015707288 560096717 /nfs/dbraw/zinc/09/67/17/560096717.db2.gz WHXZFDIRXYNOLX-FQEVSTJZSA-N 1 2 449.873 5.298 40 0 biogenic,in-vitro IKABLO COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@H](c2ccsc2)[NH+]2CCOCC2)cc1 ZINC000001236180 568886349 /nfs/dbraw/zinc/88/63/49/568886349.db2.gz FTUIHSZENVVENA-NRFANRHFSA-N 1 2 442.606 5.109 40 0 IKABLO Cc1sc(NC(=O)c2ccccc2)c([C@@H](Nc2cccc[nH+]2)c2ccc(Cl)cc2)c1C ZINC000002546457 569097463 /nfs/dbraw/zinc/09/74/63/569097463.db2.gz XKRJOCZTXQEHDJ-QHCPKHFHSA-N 1 2 447.991 6.867 40 0 IKABLO Cc1nn(C(C)C)c(C)c1C[N@@H+]1CCO[C@H](c2ccc(Cc3ccccc3Cl)cn2)C1 ZINC000019692259 569227826 /nfs/dbraw/zinc/22/78/26/569227826.db2.gz YUNMICOYAXNELP-VWLOTQADSA-N 1 2 439.003 5.294 40 0 IKABLO Cc1nn(C(C)C)c(C)c1C[N@H+]1CCO[C@H](c2ccc(Cc3ccccc3Cl)cn2)C1 ZINC000019692259 569227827 /nfs/dbraw/zinc/22/78/27/569227827.db2.gz YUNMICOYAXNELP-VWLOTQADSA-N 1 2 439.003 5.294 40 0 IKABLO CC(C)c1ccc(NC(=O)c2ccc(C[NH+]3CCN(Cc4ccccc4)CC3)cc2)cc1 ZINC000020241799 569241255 /nfs/dbraw/zinc/24/12/55/569241255.db2.gz GTYILTMHDLAJOL-UHFFFAOYSA-N 1 2 427.592 5.380 40 0 IKABLO Fc1ccc(Nc2cccc(C3CC[NH+](Cc4nc5ccc(Cl)cc5[nH]4)CC3)n2)nc1 ZINC000257202103 569275666 /nfs/dbraw/zinc/27/56/66/569275666.db2.gz AKLHXFLGURTJCO-UHFFFAOYSA-N 1 2 436.922 5.269 40 0 IKABLO CC(C)Oc1cccc(C[N@@H+]2CCCC[C@@H]2c2n[nH]cc2C(=O)N(C)Cc2ccccc2)c1 ZINC000257221223 569276168 /nfs/dbraw/zinc/27/61/68/569276168.db2.gz DOAXLPKTVJZDBR-RUZDIDTESA-N 1 2 446.595 5.196 40 0 IKABLO CC(C)Oc1cccc(C[N@H+]2CCCC[C@@H]2c2n[nH]cc2C(=O)N(C)Cc2ccccc2)c1 ZINC000257221223 569276169 /nfs/dbraw/zinc/27/61/69/569276169.db2.gz DOAXLPKTVJZDBR-RUZDIDTESA-N 1 2 446.595 5.196 40 0 IKABLO CC(C)Oc1cccc(C[N@@H+]2CCCC[C@@H]2c2[nH]ncc2C(=O)N(C)Cc2ccccc2)c1 ZINC000257221223 569276171 /nfs/dbraw/zinc/27/61/71/569276171.db2.gz DOAXLPKTVJZDBR-RUZDIDTESA-N 1 2 446.595 5.196 40 0 IKABLO CC(C)Oc1cccc(C[N@H+]2CCCC[C@@H]2c2[nH]ncc2C(=O)N(C)Cc2ccccc2)c1 ZINC000257221223 569276172 /nfs/dbraw/zinc/27/61/72/569276172.db2.gz DOAXLPKTVJZDBR-RUZDIDTESA-N 1 2 446.595 5.196 40 0 IKABLO Cc1cccc(Nc2ccc([C@@H]3CN(Cc4nc5ccccc5n4C(C)C)CCO3)nc2)[nH+]1 ZINC000257221470 569276188 /nfs/dbraw/zinc/27/61/88/569276188.db2.gz DPEDUSZWAYXLHR-DEOSSOPVSA-N 1 2 442.567 5.033 40 0 IKABLO Cc1nc(Nc2cccc([C@H]3C[N@H+](Cc4ccc5ncccc5c4)CCO3)n2)sc1C ZINC000257249427 569277028 /nfs/dbraw/zinc/27/70/28/569277028.db2.gz JIHDTKFQODWKOD-JOCHJYFZSA-N 1 2 431.565 5.020 40 0 IKABLO Cc1nc(Nc2cccc([C@H]3C[N@@H+](Cc4ccc5ncccc5c4)CCO3)n2)sc1C ZINC000257249427 569277029 /nfs/dbraw/zinc/27/70/29/569277029.db2.gz JIHDTKFQODWKOD-JOCHJYFZSA-N 1 2 431.565 5.020 40 0 IKABLO Cc1ncc(C[N@@H+]2CCO[C@H](c3cccc(Cc4ccccc4C(F)(F)F)n3)C2)s1 ZINC000257265058 569277446 /nfs/dbraw/zinc/27/74/46/569277446.db2.gz LXDJWDUQSRBPRB-NRFANRHFSA-N 1 2 433.499 5.030 40 0 IKABLO Cc1ncc(C[N@H+]2CCO[C@H](c3cccc(Cc4ccccc4C(F)(F)F)n3)C2)s1 ZINC000257265058 569277448 /nfs/dbraw/zinc/27/74/48/569277448.db2.gz LXDJWDUQSRBPRB-NRFANRHFSA-N 1 2 433.499 5.030 40 0 IKABLO Cc1cnc(Nc2cc(C)nc([C@H]3C[N@H+](Cc4ccc5ncccc5c4)CCO3)c2)s1 ZINC000257278332 569277867 /nfs/dbraw/zinc/27/78/67/569277867.db2.gz OBVPUFONIFSLMS-HSZRJFAPSA-N 1 2 431.565 5.020 40 0 IKABLO Cc1cnc(Nc2cc(C)nc([C@H]3C[N@@H+](Cc4ccc5ncccc5c4)CCO3)c2)s1 ZINC000257278332 569277868 /nfs/dbraw/zinc/27/78/68/569277868.db2.gz OBVPUFONIFSLMS-HSZRJFAPSA-N 1 2 431.565 5.020 40 0 IKABLO Cc1[nH+]c2ccccn2c1CC(=O)N1CCC[C@]2(CO[C@@H](c3ccccc3)[C@H](C(C)C)C2)C1 ZINC000257289098 569278104 /nfs/dbraw/zinc/27/81/04/569278104.db2.gz PWZCGJUAMGOJEN-MXSCXNJPSA-N 1 2 445.607 5.228 40 0 IKABLO O=C(c1ccccc1Cn1cc[nH+]c1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257338581 569279698 /nfs/dbraw/zinc/27/96/98/569279698.db2.gz YYBKRACEQWLYOW-HSZRJFAPSA-N 1 2 443.938 5.019 40 0 IKABLO Brc1cccc(CNc2cc(-c3ccccc3)[nH+]c(NC3CCCCC3)n2)c1 ZINC000328965592 569285110 /nfs/dbraw/zinc/28/51/10/569285110.db2.gz CEJPMNMKMFNYPF-UHFFFAOYSA-N 1 2 437.385 5.107 40 0 IKABLO Brc1ccc(CNc2cc(-c3ccccc3)[nH+]c(NC3CCCCC3)n2)cc1 ZINC000328973664 569285129 /nfs/dbraw/zinc/28/51/29/569285129.db2.gz FCGCPRHVFDMKBU-UHFFFAOYSA-N 1 2 437.385 5.107 40 0 IKABLO CC(C)Nc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(-c2ccccc2)[nH+]1 ZINC000328968001 569285147 /nfs/dbraw/zinc/28/51/47/569285147.db2.gz CWUQNSMOXDXNLZ-UHFFFAOYSA-N 1 2 440.391 5.589 40 0 IKABLO Cc1nc(Nc2cccc(Cl)c2)cc(N2CCc3cc(Br)ccc3C2)[nH+]1 ZINC000328996631 569285239 /nfs/dbraw/zinc/28/52/39/569285239.db2.gz JKRYTOXESWKRPR-UHFFFAOYSA-N 1 2 429.749 5.507 40 0 IKABLO Cc1nc(N2CCc3cc(Br)ccc3C2)cc(Nc2cccc(Cl)c2)[nH+]1 ZINC000328996631 569285240 /nfs/dbraw/zinc/28/52/40/569285240.db2.gz JKRYTOXESWKRPR-UHFFFAOYSA-N 1 2 429.749 5.507 40 0 IKABLO FC(F)(F)c1ccc(Nc2cc(C3CC3)[nH+]c(NC3CCCC3)n2)c(C(F)(F)F)c1 ZINC000329001617 569285279 /nfs/dbraw/zinc/28/52/79/569285279.db2.gz KFIDIXDAHXRBMK-UHFFFAOYSA-N 1 2 430.396 5.334 40 0 IKABLO CC[C@H](C)Nc1nc(NCc2cccc(C)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328990938 569285300 /nfs/dbraw/zinc/28/53/00/569285300.db2.gz IQMUJQPWVGDJFC-INIZCTEOSA-N 1 2 430.474 5.017 40 0 IKABLO Cc1cc(OC(F)(F)F)ccc1Nc1cc(-c2ccccc2)[nH+]c(N[C@H](CO)C(C)C)n1 ZINC000328991945 569285308 /nfs/dbraw/zinc/28/53/08/569285308.db2.gz ITJLNWIKIKMBJT-HXUWFJFHSA-N 1 2 446.473 5.523 40 0 IKABLO CC[C@@H](C)Nc1nc(NCc2ccc(C)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328987622 569285319 /nfs/dbraw/zinc/28/53/19/569285319.db2.gz IBXRXOSWMXWQJH-MRXNPFEDSA-N 1 2 430.474 5.017 40 0 IKABLO CCNc1nc(Nc2ccc(Cl)c(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329026237 569285466 /nfs/dbraw/zinc/28/54/66/569285466.db2.gz PLBMRULOHNZXBC-UHFFFAOYSA-N 1 2 443.256 5.368 40 0 IKABLO CC[C@@H](C)Nc1nc(NCc2ccccc2C)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329027122 569285469 /nfs/dbraw/zinc/28/54/69/569285469.db2.gz PRASQNULNNSMIS-MRXNPFEDSA-N 1 2 430.474 5.017 40 0 IKABLO COc1ccc(Nc2cc(-c3ccccc3)[nH+]c(NC3CCCC3)n2)cc1C(F)(F)F ZINC000329063308 569285567 /nfs/dbraw/zinc/28/55/67/569285567.db2.gz XCEANYMUCIIJMB-UHFFFAOYSA-N 1 2 428.458 5.113 40 0 IKABLO Cc1c(Nc2cc(-c3ccccc3)[nH+]c(NC3CCCCC3)n2)cccc1C(F)(F)F ZINC000329036626 569285575 /nfs/dbraw/zinc/28/55/75/569285575.db2.gz RKKCVQVZIQJTHD-UHFFFAOYSA-N 1 2 426.486 5.803 40 0 IKABLO FC(F)(F)c1cc(Nc2cc(-c3ccccc3)[nH+]c(NC3CC3)n2)ccc1Br ZINC000329038670 569285584 /nfs/dbraw/zinc/28/55/84/569285584.db2.gz RUDSEZBBSFJOLO-UHFFFAOYSA-N 1 2 449.274 5.087 40 0 IKABLO Cc1nc(Nc2cccc(Cl)c2)cc(N2CCc3ccc(Br)cc3C2)[nH+]1 ZINC000329033695 569285608 /nfs/dbraw/zinc/28/56/08/569285608.db2.gz QUNXDAPMXQOSPK-UHFFFAOYSA-N 1 2 429.749 5.507 40 0 IKABLO Cc1nc(N2CCc3ccc(Br)cc3C2)cc(Nc2cccc(Cl)c2)[nH+]1 ZINC000329033695 569285610 /nfs/dbraw/zinc/28/56/10/569285610.db2.gz QUNXDAPMXQOSPK-UHFFFAOYSA-N 1 2 429.749 5.507 40 0 IKABLO CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc3ccccc32)Nc2[nH+]c3ccccc3n21 ZINC000008815703 569290789 /nfs/dbraw/zinc/29/07/89/569290789.db2.gz UKXJKKVOXAYGKP-AREMUKBSSA-N 1 2 430.511 6.226 40 0 IKABLO CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc3ccccc32)Nc2[nH+]c3ccccc3n21 ZINC000008816192 569290840 /nfs/dbraw/zinc/29/08/40/569290840.db2.gz UKXJKKVOXAYGKP-SANMLTNESA-N 1 2 430.511 6.226 40 0 IKABLO CC(C)(C)Nc1nc(NCc2cccc(F)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329021754 569582913 /nfs/dbraw/zinc/58/29/13/569582913.db2.gz OIPLPSMUVOGRAG-UHFFFAOYSA-N 1 2 434.437 6.004 40 0 IKABLO CCNc1nc(Nc2ccc(C(C)(C)C)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328966925 569583967 /nfs/dbraw/zinc/58/39/67/569583967.db2.gz COVSWFCNZROZRZ-UHFFFAOYSA-N 1 2 430.474 6.515 40 0 IKABLO CC(C)(C)c1cc([C@H](c2ccc(C(F)(F)F)cc2)[NH+]2CCOCC2)cc(C(C)(C)C)c1O ZINC000021674774 519004903 /nfs/dbraw/zinc/00/49/03/519004903.db2.gz UGSWVWKLNBPOND-QFIPXVFZSA-N 1 2 449.557 6.428 40 0 IKABLO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cccc(F)c2)n2c3ccccc3[nH+]c2N1 ZINC000020797459 520803777 /nfs/dbraw/zinc/80/37/77/520803777.db2.gz HMKBLJXHDDFFHB-JOCHJYFZSA-N 1 2 432.886 5.756 40 0 IKABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cc(C)cc(C)c4)cc3n2)c(C)c1 ZINC000020611057 520880403 /nfs/dbraw/zinc/88/04/03/520880403.db2.gz RIHOOOIQSXSJOG-UHFFFAOYSA-N 1 2 441.579 5.753 40 0 IKABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)CSc4ccccc4)cc3n2)cc1 ZINC000020611027 520880842 /nfs/dbraw/zinc/88/08/42/520880842.db2.gz ANKNVRVQFXZQPY-UHFFFAOYSA-N 1 2 445.592 5.306 40 0 IKABLO CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000020969927 521236272 /nfs/dbraw/zinc/23/62/72/521236272.db2.gz HCYZCIGZKHUUSX-XMMPIXPASA-N 1 2 442.494 5.502 40 0 IKABLO COc1cc(C[N@@H+]2CCCCC[C@H]2c2cc(-c3cccs3)on2)cc(OC)c1OC ZINC000012185575 522375373 /nfs/dbraw/zinc/37/53/73/522375373.db2.gz BIFYDAYSBLKHSA-SFHVURJKSA-N 1 2 428.554 5.546 40 0 IKABLO COc1cc(C[N@H+]2CCCCC[C@H]2c2cc(-c3cccs3)on2)cc(OC)c1OC ZINC000012185575 522375385 /nfs/dbraw/zinc/37/53/85/522375385.db2.gz BIFYDAYSBLKHSA-SFHVURJKSA-N 1 2 428.554 5.546 40 0 IKABLO CCc1ccc([C@@H]2C(C(=O)Nc3cccc(Cl)c3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000020970397 524033818 /nfs/dbraw/zinc/03/38/18/524033818.db2.gz VLXWZWJJQZWFIW-XMMPIXPASA-N 1 2 442.950 6.180 40 0 IKABLO COc1ccc([C@H]2C(C(=O)Nc3ccccc3Cl)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000021005511 525384946 /nfs/dbraw/zinc/38/49/46/525384946.db2.gz VKGFYMJPVWSULX-QHCPKHFHSA-N 1 2 444.922 5.626 40 0 IKABLO COc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000020797421 525384973 /nfs/dbraw/zinc/38/49/73/525384973.db2.gz DNWLRSWAHGVDHK-QHCPKHFHSA-N 1 2 444.922 5.626 40 0 IKABLO CSc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000020797329 526075207 /nfs/dbraw/zinc/07/52/07/526075207.db2.gz QUCHDSBCAXHAJE-DEOSSOPVSA-N 1 2 440.572 5.994 40 0 IKABLO Fc1ccc(C(OCCN2CC[NH+](C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1 ZINC000022454217 526326560 /nfs/dbraw/zinc/32/65/60/526326560.db2.gz DASHZBBQOARCMQ-QPJJXVBHSA-N 1 2 448.557 5.402 40 0 in-vitro IKABLO O=c1c(C[N@@H+]2CCCCC[C@@H]2c2cc(-c3ccc4c(c3)OCO4)on2)coc2ccccc21 ZINC000012185762 527450756 /nfs/dbraw/zinc/45/07/56/527450756.db2.gz WKDNCCREVKNOCI-OAQYLSRUSA-N 1 2 444.487 5.294 40 0 IKABLO O=c1c(C[N@H+]2CCCCC[C@@H]2c2cc(-c3ccc4c(c3)OCO4)on2)coc2ccccc21 ZINC000012185762 527450759 /nfs/dbraw/zinc/45/07/59/527450759.db2.gz WKDNCCREVKNOCI-OAQYLSRUSA-N 1 2 444.487 5.294 40 0 IKABLO Cc1[nH+]c2ccccc2n1CCc1nnc(SCc2ccccc2)n1-c1ccccc1 ZINC000003851078 555948988 /nfs/dbraw/zinc/94/89/88/555948988.db2.gz KMDPCHVMFYXHBE-UHFFFAOYSA-N 1 2 425.561 5.460 40 0 IKABLO Cc1ccc2[nH]c(C[C@H]3C[N@H+](Cc4ccc(C(F)(F)F)cc4)CC[C@H]3CC(=O)[O-])[nH+]c2c1 ZINC000514288635 556025348 /nfs/dbraw/zinc/02/53/48/556025348.db2.gz JLNJBCQHEIZPIN-ROUUACIJSA-N 1 2 445.485 5.046 40 0 biogenic,in-vitro IKABLO Cc1ccc2[nH]c(C[C@H]3C[N@@H+](Cc4ccc(C(F)(F)F)cc4)CC[C@H]3CC(=O)[O-])[nH+]c2c1 ZINC000514288635 556025351 /nfs/dbraw/zinc/02/53/51/556025351.db2.gz JLNJBCQHEIZPIN-ROUUACIJSA-N 1 2 445.485 5.046 40 0 biogenic,in-vitro IKABLO Cc1ccc(S[C@@H](C)C=CN[NH+]=C2NN=C(c3ccccc3)[C@@H](c3ccccc3)N2)cc1 ZINC000005809035 556066473 /nfs/dbraw/zinc/06/64/73/556066473.db2.gz XVFLOSRILJBFTA-QXTFVTEWSA-N 1 2 441.604 5.188 40 0 IKABLO Cc1[nH]c2ccccc2c1C(=O)[C@@H](c1ccccc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000037100516 556440261 /nfs/dbraw/zinc/44/02/61/556440261.db2.gz DYBPQEIEBDTVKP-AREMUKBSSA-N 1 2 427.523 5.362 40 0 IKABLO Clc1ccc([C@H](CCOc2ccccc2Br)Cn2cc[nH+]c2)c(Cl)c1 ZINC000013207467 556499041 /nfs/dbraw/zinc/49/90/41/556499041.db2.gz PPLWPROWGNAGPZ-CQSZACIVSA-N 1 2 440.168 6.205 40 0 IKABLO CC/C(=C\[C@H](c1cccs1)c1ccc(OCC[NH+]2CCOCC2)cc1)c1ccccc1 ZINC000013407060 556504777 /nfs/dbraw/zinc/50/47/77/556504777.db2.gz SEXHIDRHLJITLC-RFJJORBGSA-N 1 2 433.617 6.085 40 0 IKABLO CC/C(=C\[C@@H](c1cccs1)c1ccc(OCC[NH+]2CCOCC2)cc1)c1ccccc1 ZINC000013407064 556504925 /nfs/dbraw/zinc/50/49/25/556504925.db2.gz SEXHIDRHLJITLC-VYNOCKSYSA-N 1 2 433.617 6.085 40 0 IKABLO [NH2+]=C1S[C@H](C(=O)c2ccccc2)[C@@H](c2ccccc2)N1c1ccc(Br)cc1 ZINC000016478198 556611238 /nfs/dbraw/zinc/61/12/38/556611238.db2.gz MREHBNKRCIYRIK-CTNGQTDRSA-N 1 2 437.362 5.930 40 0 IKABLO C[C@@H](Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1)c1ccccc1 ZINC000016757758 556639498 /nfs/dbraw/zinc/63/94/98/556639498.db2.gz HHLMFFQGUROXGY-GOSISDBHSA-N 1 2 441.987 7.594 40 0 IKABLO Cc1cccc(CSc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)c1 ZINC000016757743 556639513 /nfs/dbraw/zinc/63/95/13/556639513.db2.gz YDBAJAKILHMUPZ-UHFFFAOYSA-N 1 2 441.987 7.342 40 0 IKABLO CCOC(=O)[C@H](C)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1 ZINC000016757749 556639529 /nfs/dbraw/zinc/63/95/29/556639529.db2.gz XPAKSDVBLIBQTH-HNNXBMFYSA-N 1 2 437.952 5.785 40 0 IKABLO Fc1ccc(CSc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)cc1 ZINC000016757767 556639645 /nfs/dbraw/zinc/63/96/45/556639645.db2.gz GXPVPSOUYHGFOP-UHFFFAOYSA-N 1 2 445.950 7.172 40 0 IKABLO Cc1ccc(CSc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)cc1 ZINC000016757900 556639757 /nfs/dbraw/zinc/63/97/57/556639757.db2.gz SNEMDLPTIGDSOX-UHFFFAOYSA-N 1 2 441.987 7.342 40 0 IKABLO COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)c(Cl)c1)[NH2+][C@@H](c1ccc(C)cn1)C2 ZINC000019216070 556711884 /nfs/dbraw/zinc/71/18/84/556711884.db2.gz ARSLJJHRKQELRW-NFBKMPQASA-N 1 2 429.347 5.690 40 0 IKABLO Fc1cccc(Nc2cc(-c3cccnc3)nc([C@@H]3CCCC[N@@H+]3Cc3ccncc3)n2)c1 ZINC000019294056 556733835 /nfs/dbraw/zinc/73/38/35/556733835.db2.gz KJVBPRYMOXRYBT-DEOSSOPVSA-N 1 2 440.526 5.544 40 0 IKABLO Fc1cccc(Nc2cc(-c3cccnc3)nc([C@@H]3CCCC[N@H+]3Cc3ccncc3)n2)c1 ZINC000019294056 556733838 /nfs/dbraw/zinc/73/38/38/556733838.db2.gz KJVBPRYMOXRYBT-DEOSSOPVSA-N 1 2 440.526 5.544 40 0 IKABLO Fc1cccc(Nc2noc3c2C[N@H+](Cc2ccccc2OCc2cccnc2)CC3)c1 ZINC000019349337 556744560 /nfs/dbraw/zinc/74/45/60/556744560.db2.gz QQSOFVJZGFNLNL-UHFFFAOYSA-N 1 2 430.483 5.090 40 0 IKABLO Fc1cccc(Nc2noc3c2C[N@@H+](Cc2ccccc2OCc2cccnc2)CC3)c1 ZINC000019349337 556744563 /nfs/dbraw/zinc/74/45/63/556744563.db2.gz QQSOFVJZGFNLNL-UHFFFAOYSA-N 1 2 430.483 5.090 40 0 IKABLO O=C(CCCc1ccccn1)N1CCC[C@H](c2[nH+]c(Nc3ccccc3)n3ccsc23)C1 ZINC000019373366 556750241 /nfs/dbraw/zinc/75/02/41/556750241.db2.gz RWEQKXORJDCYMY-IBGZPJMESA-N 1 2 445.592 5.263 40 0 IKABLO Clc1cc2c(cc1C[N@@H+]1CCC[C@@H]1c1nnc(-c3nccc4ccccc43)o1)OCO2 ZINC000019376468 556752396 /nfs/dbraw/zinc/75/23/96/556752396.db2.gz SVJVRPXALNSDNK-GOSISDBHSA-N 1 2 434.883 5.004 40 0 IKABLO Clc1cc2c(cc1C[N@H+]1CCC[C@@H]1c1nnc(-c3nccc4ccccc43)o1)OCO2 ZINC000019376468 556752400 /nfs/dbraw/zinc/75/24/00/556752400.db2.gz SVJVRPXALNSDNK-GOSISDBHSA-N 1 2 434.883 5.004 40 0 IKABLO Fc1cccc(Nc2cc(-c3cccnc3)nc([C@H]3CCCC[N@@H+]3Cc3ccccn3)n2)c1 ZINC000019401735 556753899 /nfs/dbraw/zinc/75/38/99/556753899.db2.gz GSXDVKOVIKTBSD-XMMPIXPASA-N 1 2 440.526 5.544 40 0 IKABLO Fc1cccc(Nc2cc(-c3cccnc3)nc([C@H]3CCCC[N@H+]3Cc3ccccn3)n2)c1 ZINC000019401735 556753903 /nfs/dbraw/zinc/75/39/03/556753903.db2.gz GSXDVKOVIKTBSD-XMMPIXPASA-N 1 2 440.526 5.544 40 0 IKABLO CCc1cccc(C)c1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1Cl ZINC000001346491 556780044 /nfs/dbraw/zinc/78/00/44/556780044.db2.gz KPFUNTHIFXTTJI-UHFFFAOYSA-N 1 2 437.956 5.071 40 0 IKABLO COc1ccc(NC(=S)N(CCc2[nH]c3cc(C)c(C)cc3[nH+]2)Cc2cccnc2)cc1 ZINC000001360837 556787790 /nfs/dbraw/zinc/78/77/90/556787790.db2.gz DPENLASUQFVBGY-UHFFFAOYSA-N 1 2 445.592 5.025 40 0 IKABLO COc1cccc(NC(=S)N(CCc2[nH]c3cc(C)c(C)cc3[nH+]2)Cc2cccnc2)c1 ZINC000001360834 556787798 /nfs/dbraw/zinc/78/77/98/556787798.db2.gz FKYCHXGKGFOXIV-UHFFFAOYSA-N 1 2 445.592 5.025 40 0 IKABLO Cc1cc(Oc2ccc(N(C)C)cc2)cc([C@H]2CCCN(C(=O)c3cc(C4CC4)on3)C2)[nH+]1 ZINC000019570224 556810186 /nfs/dbraw/zinc/81/01/86/556810186.db2.gz MHRZWIRKIZLSMH-IBGZPJMESA-N 1 2 446.551 5.134 40 0 IKABLO Cc1cc(-c2ccc(N)[nH+]c2)cc(C2CCN(C(=O)CCCc3ccc(F)c(C)c3)CC2)n1 ZINC000019692136 556848116 /nfs/dbraw/zinc/84/81/16/556848116.db2.gz FJZLIWOMZVEQRF-UHFFFAOYSA-N 1 2 446.570 5.211 40 0 IKABLO COc1ccc(C(C)(C)C(=O)N2CCC[C@H]2c2ccc(Nc3cccc(C)[nH+]3)cn2)cc1 ZINC000072353246 556926063 /nfs/dbraw/zinc/92/60/63/556926063.db2.gz DBSLCNJEYVIYDA-QHCPKHFHSA-N 1 2 430.552 5.179 40 0 IKABLO Cc1nn(C[C@H](C)c2cc(NCC3(c4ccc(C)cc4)CCOCC3)nc(C)[nH+]2)c(C)c1C ZINC000072373179 556945842 /nfs/dbraw/zinc/94/58/42/556945842.db2.gz XZOYWASVIBSXBO-IBGZPJMESA-N 1 2 447.627 5.179 40 0 IKABLO Cc1cc(CSc2ccccc2)ccc1NC(=O)c1cccc(C[NH+]2CCOCC2)c1 ZINC000020044123 556972633 /nfs/dbraw/zinc/97/26/33/556972633.db2.gz YETYFPCTGZMCGI-UHFFFAOYSA-N 1 2 432.589 5.372 40 0 IKABLO Cc1ccc([C@H](c2nnnn2Cc2ccccc2)[N@H+]2CC=C(c3ccc(F)cc3)CC2)cc1 ZINC000057613829 557254839 /nfs/dbraw/zinc/25/48/39/557254839.db2.gz YZGNFPYAFSQLJZ-AREMUKBSSA-N 1 2 439.538 5.048 40 0 IKABLO Cc1ccc([C@H](c2nnnn2Cc2ccccc2)[N@@H+]2CC=C(c3ccc(F)cc3)CC2)cc1 ZINC000057613829 557254846 /nfs/dbraw/zinc/25/48/46/557254846.db2.gz YZGNFPYAFSQLJZ-AREMUKBSSA-N 1 2 439.538 5.048 40 0 IKABLO Cc1ccc([NH+]2CCC(C(=O)NCCSCc3c(Cl)cccc3Cl)CC2)cc1 ZINC000219854347 557270386 /nfs/dbraw/zinc/27/03/86/557270386.db2.gz WYISTUULGHABTB-UHFFFAOYSA-N 1 2 437.436 5.568 40 0 IKABLO C[NH2+]S[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118928397 557407002 /nfs/dbraw/zinc/40/70/02/557407002.db2.gz HTHNWQMPMKADST-QWDJEJJDSA-N 1 2 431.774 8.264 40 0 IKABLO C[NH+](C)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)cc1 ZINC000223107188 557432243 /nfs/dbraw/zinc/43/22/43/557432243.db2.gz DRBWDMMSPVUEHE-DQEYMECFSA-N 1 2 445.636 5.244 40 0 IKABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C)cc4Cl)cc3n2)cc1 ZINC000019646739 557505132 /nfs/dbraw/zinc/50/51/32/557505132.db2.gz QPBLJEYTAWZEOZ-UHFFFAOYSA-N 1 2 447.970 5.789 40 0 IKABLO Cc1cccc2[nH+]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)NC4CCCCC4)C=C3C)[nH]c21 ZINC000225399100 560043669 /nfs/dbraw/zinc/04/36/69/560043669.db2.gz FDVBJSIRMHVKJL-FUDKSRODSA-N 1 2 436.644 5.900 40 0 biogenic,in-vitro IKABLO Cc1cccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)NC4CCCCC4)C=C3C)[nH+]c21 ZINC000225399100 560043670 /nfs/dbraw/zinc/04/36/70/560043670.db2.gz FDVBJSIRMHVKJL-FUDKSRODSA-N 1 2 436.644 5.900 40 0 biogenic,in-vitro IKABLO CCc1cc([C@@H](c2ccc(C(C)C)cc2)[NH+]2CCOCC2)c(NC(=O)c2ccccc2)s1 ZINC000001298749 568897554 /nfs/dbraw/zinc/89/75/54/568897554.db2.gz NBFMOKSIUCKOKI-RUZDIDTESA-N 1 2 448.632 6.108 40 0 IKABLO c1ccc2nc(C[NH+](Cc3ccc4ccccc4n3)Cc3ccc4ccccc4n3)ccc2c1 ZINC000169403245 568936495 /nfs/dbraw/zinc/93/64/95/568936495.db2.gz LTGZMKPWCFEXIZ-UHFFFAOYSA-N 1 2 440.550 6.534 40 0 IKABLO Cc1sc(NC(=O)c2ccccc2)c([C@@H](Nc2cccc[nH+]2)c2cccc(Cl)c2)c1C ZINC000002546517 569097478 /nfs/dbraw/zinc/09/74/78/569097478.db2.gz DKIITPOKZQDSDY-QHCPKHFHSA-N 1 2 447.991 6.867 40 0 IKABLO Cc1nn(C(C)C)c(C)c1C[N@@H+]1CCO[C@@H](c2ccc(Cc3ccccc3Cl)cn2)C1 ZINC000019692258 569227820 /nfs/dbraw/zinc/22/78/20/569227820.db2.gz YUNMICOYAXNELP-RUZDIDTESA-N 1 2 439.003 5.294 40 0 IKABLO Cc1nn(C(C)C)c(C)c1C[N@H+]1CCO[C@@H](c2ccc(Cc3ccccc3Cl)cn2)C1 ZINC000019692258 569227821 /nfs/dbraw/zinc/22/78/21/569227821.db2.gz YUNMICOYAXNELP-RUZDIDTESA-N 1 2 439.003 5.294 40 0 IKABLO Cc1nc(C[N@@H+]2[C@H](c3cccc(C(F)(F)F)c3)C[C@]3(C)NC(=O)CCCC[C@H]23)cs1 ZINC000257225646 569276261 /nfs/dbraw/zinc/27/62/61/569276261.db2.gz FHDYVIFPDLBJNS-ZJOUEHCJSA-N 1 2 437.531 5.235 40 0 IKABLO Cc1nc(C[N@H+]2[C@H](c3cccc(C(F)(F)F)c3)C[C@]3(C)NC(=O)CCCC[C@H]23)cs1 ZINC000257225646 569276262 /nfs/dbraw/zinc/27/62/62/569276262.db2.gz FHDYVIFPDLBJNS-ZJOUEHCJSA-N 1 2 437.531 5.235 40 0 IKABLO CC(C)[C@@H]1C[C@@]2(CCC[N@H+](Cc3ccc(S(C)(=O)=O)cc3)C2)CO[C@H]1c1ccccc1 ZINC000257224616 569276337 /nfs/dbraw/zinc/27/63/37/569276337.db2.gz FCOVVHZVKSZWQJ-KKUQBAQOSA-N 1 2 441.637 5.106 40 0 IKABLO CC(C)[C@@H]1C[C@@]2(CCC[N@@H+](Cc3ccc(S(C)(=O)=O)cc3)C2)CO[C@H]1c1ccccc1 ZINC000257224616 569276339 /nfs/dbraw/zinc/27/63/39/569276339.db2.gz FCOVVHZVKSZWQJ-KKUQBAQOSA-N 1 2 441.637 5.106 40 0 IKABLO Cc1nn(C(C)C)c(C)c1C[N@@H+]1CCO[C@H](c2cccc(Cc3ccccc3Cl)n2)C1 ZINC000257238354 569276797 /nfs/dbraw/zinc/27/67/97/569276797.db2.gz HKOVJAVJTLMMKD-VWLOTQADSA-N 1 2 439.003 5.294 40 0 IKABLO Cc1nn(C(C)C)c(C)c1C[N@H+]1CCO[C@H](c2cccc(Cc3ccccc3Cl)n2)C1 ZINC000257238354 569276798 /nfs/dbraw/zinc/27/67/98/569276798.db2.gz HKOVJAVJTLMMKD-VWLOTQADSA-N 1 2 439.003 5.294 40 0 IKABLO C[C@@H](c1ccncc1)[N@@H+]1CCC[C@H]1c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000257253343 569277198 /nfs/dbraw/zinc/27/71/98/569277198.db2.gz JYNCIIWGLXPXPJ-KSSFIOAISA-N 1 2 443.498 5.770 40 0 IKABLO C[C@@H](c1ccncc1)[N@H+]1CCC[C@H]1c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000257253343 569277199 /nfs/dbraw/zinc/27/71/99/569277199.db2.gz JYNCIIWGLXPXPJ-KSSFIOAISA-N 1 2 443.498 5.770 40 0 IKABLO CNC(=O)c1sc2ccccc2c1[C@@H]1C[N@H+](Cc2cn(C(C)C)c3ccccc23)CCO1 ZINC000257279404 569277871 /nfs/dbraw/zinc/27/78/71/569277871.db2.gz OGKAISZTLARMPF-QFIPXVFZSA-N 1 2 447.604 5.370 40 0 IKABLO CNC(=O)c1sc2ccccc2c1[C@@H]1C[N@@H+](Cc2cn(C(C)C)c3ccccc23)CCO1 ZINC000257279404 569277872 /nfs/dbraw/zinc/27/78/72/569277872.db2.gz OGKAISZTLARMPF-QFIPXVFZSA-N 1 2 447.604 5.370 40 0 IKABLO CC(C)n1cc(C[N@@H+]2CCO[C@@H](c3c4ccccc4sc3C(N)=O)C2)c2ccccc21 ZINC000257297229 569278433 /nfs/dbraw/zinc/27/84/33/569278433.db2.gz RGKSPXQHFLTNSB-OAQYLSRUSA-N 1 2 433.577 5.109 40 0 IKABLO CC(C)n1cc(C[N@H+]2CCO[C@@H](c3c4ccccc4sc3C(N)=O)C2)c2ccccc21 ZINC000257297229 569278434 /nfs/dbraw/zinc/27/84/34/569278434.db2.gz RGKSPXQHFLTNSB-OAQYLSRUSA-N 1 2 433.577 5.109 40 0 IKABLO Cc1nc(Nc2cc(C)nc([C@@H]3C[N@H+](Cc4ccc5ncccc5c4)CCO3)c2)sc1C ZINC000257321717 569279339 /nfs/dbraw/zinc/27/93/39/569279339.db2.gz WCXATXSDPYWSQB-DEOSSOPVSA-N 1 2 445.592 5.329 40 0 IKABLO Cc1nc(Nc2cc(C)nc([C@@H]3C[N@@H+](Cc4ccc5ncccc5c4)CCO3)c2)sc1C ZINC000257321717 569279340 /nfs/dbraw/zinc/27/93/40/569279340.db2.gz WCXATXSDPYWSQB-DEOSSOPVSA-N 1 2 445.592 5.329 40 0 IKABLO FC(F)(F)c1ccc(Nc2cc(C3CC3)[nH+]c(NC3CCCC3)n2)c(Br)c1 ZINC000328969458 569285125 /nfs/dbraw/zinc/28/51/25/569285125.db2.gz DEIZDVVORCEGPQ-UHFFFAOYSA-N 1 2 441.295 5.077 40 0 IKABLO FC(F)(F)c1ccc(Nc2cc(-c3ccccc3)[nH+]c(NC3CC3)n2)c(C(F)(F)F)c1 ZINC000328969013 569285161 /nfs/dbraw/zinc/28/51/61/569285161.db2.gz DBVDKNDEHOOEHO-UHFFFAOYSA-N 1 2 438.375 5.343 40 0 IKABLO FC(F)(F)c1cc(Nc2cc(-c3ccccc3)[nH+]c(NC3CCCC3)n2)ccc1Cl ZINC000328977155 569285164 /nfs/dbraw/zinc/28/51/64/569285164.db2.gz FRUITLPZFYIXGB-UHFFFAOYSA-N 1 2 432.877 5.758 40 0 IKABLO Brc1ccccc1CNc1cc(-c2ccccc2)[nH+]c(NC2CCCCC2)n1 ZINC000328987639 569285236 /nfs/dbraw/zinc/28/52/36/569285236.db2.gz ICJBXJPLSBVBKR-UHFFFAOYSA-N 1 2 437.385 5.107 40 0 IKABLO CC[C@H](C)Nc1nc(NCc2ccc(C)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328987621 569285298 /nfs/dbraw/zinc/28/52/98/569285298.db2.gz IBXRXOSWMXWQJH-INIZCTEOSA-N 1 2 430.474 5.017 40 0 IKABLO FC(F)(F)c1ccc(Nc2cc(-c3ccccc3)[nH+]c(NC3CC3)n2)c(Br)c1 ZINC000328981636 569285311 /nfs/dbraw/zinc/28/53/11/569285311.db2.gz GUWKGUXSQBXYBI-UHFFFAOYSA-N 1 2 449.274 5.087 40 0 IKABLO Fc1cc(Nc2cc(-c3ccccc3)[nH+]c(NC3CCCCC3)n2)ccc1Br ZINC000329019841 569285346 /nfs/dbraw/zinc/28/53/46/569285346.db2.gz NYNMSGGTHBJMGI-UHFFFAOYSA-N 1 2 441.348 5.377 40 0 IKABLO CC(C)c1nc(N2CCc3cc(OC(F)(F)F)ccc3C2)cc(Nc2ccccc2)[nH+]1 ZINC000329016450 569285435 /nfs/dbraw/zinc/28/54/35/569285435.db2.gz NGPQINPCDCJBBB-UHFFFAOYSA-N 1 2 428.458 5.805 40 0 IKABLO CC(C)c1nc(Nc2ccccc2)cc(N2CCc3cc(OC(F)(F)F)ccc3C2)[nH+]1 ZINC000329016450 569285436 /nfs/dbraw/zinc/28/54/36/569285436.db2.gz NGPQINPCDCJBBB-UHFFFAOYSA-N 1 2 428.458 5.805 40 0 IKABLO CC[C@H](C)Nc1nc(NCc2ccccc2C)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329027119 569285441 /nfs/dbraw/zinc/28/54/41/569285441.db2.gz PRASQNULNNSMIS-INIZCTEOSA-N 1 2 430.474 5.017 40 0 IKABLO Cc1nc(Nc2cccc(Cl)c2)cc(N2CCc3cc(OC(F)(F)F)ccc3C2)[nH+]1 ZINC000329016421 569285449 /nfs/dbraw/zinc/28/54/49/569285449.db2.gz NGDMTWYWVWHNKC-UHFFFAOYSA-N 1 2 434.849 5.643 40 0 IKABLO Cc1nc(N2CCc3cc(OC(F)(F)F)ccc3C2)cc(Nc2cccc(Cl)c2)[nH+]1 ZINC000329016421 569285450 /nfs/dbraw/zinc/28/54/50/569285450.db2.gz NGDMTWYWVWHNKC-UHFFFAOYSA-N 1 2 434.849 5.643 40 0 IKABLO CC[C@H](C)Nc1nc(Nc2c(C)cc(Br)cc2C)cc(-c2ccccc2)[nH+]1 ZINC000329030373 569285471 /nfs/dbraw/zinc/28/54/71/569285471.db2.gz QDZOMNKFFXQXBE-INIZCTEOSA-N 1 2 425.374 5.321 40 0 IKABLO FC(F)(F)Sc1cccc(Nc2cc(-c3ccccc3)[nH+]c(NC3CCCCC3)n2)c1 ZINC000329045976 569285602 /nfs/dbraw/zinc/28/56/02/569285602.db2.gz TYSYQJOUPJGCKL-UHFFFAOYSA-N 1 2 444.526 6.088 40 0 IKABLO CC(C)c1nc(Nc2cccc(Cl)c2)cc(N2CCc3cc(C(C)(C)O)ccc3C2)[nH+]1 ZINC000329067379 569285766 /nfs/dbraw/zinc/28/57/66/569285766.db2.gz YIJZQZUUPWEUBZ-UHFFFAOYSA-N 1 2 436.987 5.787 40 0 IKABLO CC(C)c1nc(N2CCc3cc(C(C)(C)O)ccc3C2)cc(Nc2cccc(Cl)c2)[nH+]1 ZINC000329067379 569285767 /nfs/dbraw/zinc/28/57/67/569285767.db2.gz YIJZQZUUPWEUBZ-UHFFFAOYSA-N 1 2 436.987 5.787 40 0 IKABLO CCNc1nc(Nc2ccc(OC(F)F)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329071773 569583999 /nfs/dbraw/zinc/58/39/99/569583999.db2.gz ZSNOBWYGJKSOKA-UHFFFAOYSA-N 1 2 440.372 5.819 40 0 IKABLO Cc1ccc(C(F)(F)F)cc1Nc1cc(-c2ccccc2)[nH+]c(N[C@@H](CO)C(C)C)n1 ZINC000329066909 569584086 /nfs/dbraw/zinc/58/40/86/569584086.db2.gz YEPVMEYPJDQCCP-FQEVSTJZSA-N 1 2 430.474 5.643 40 0 IKABLO Cc1cccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NC(C)(C)C)n2)c1 ZINC000328964914 569584412 /nfs/dbraw/zinc/58/44/12/569584412.db2.gz BYCXDPYQOBECSW-UHFFFAOYSA-N 1 2 430.474 6.173 40 0 IKABLO Brc1ccc(-c2nnc(SC[NH+]3CCCCC3)n2-c2ccccc2)cc1 ZINC000035682866 518209061 /nfs/dbraw/zinc/20/90/61/518209061.db2.gz JOBVFLHQNSZJSF-UHFFFAOYSA-N 1 2 429.387 5.232 40 0 IKABLO CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)N[C@H]([NH2+]C1CCCCC1)C(Cl)(Cl)Cl ZINC000035047593 520629267 /nfs/dbraw/zinc/62/92/67/520629267.db2.gz KBOJCECEPHHEFJ-JKOKRWQUSA-N 1 2 436.638 5.312 40 0 IKABLO CC1=C(C(=O)Nc2ccccc2Cl)[C@@H](c2cccc(O)c2)n2c3ccccc3[nH+]c2N1 ZINC000021005495 520810901 /nfs/dbraw/zinc/81/09/01/520810901.db2.gz OKLLRPVCFSKTAI-JOCHJYFZSA-N 1 2 430.895 5.323 40 0 IKABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cc(C)cc(C)c4)cc3n2)cc1 ZINC000020611022 520880280 /nfs/dbraw/zinc/88/02/80/520880280.db2.gz IMOUQAPFSDUWQK-UHFFFAOYSA-N 1 2 427.552 5.444 40 0 IKABLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(CC)cc2)cc1 ZINC000020970014 523969442 /nfs/dbraw/zinc/96/94/42/523969442.db2.gz YAZSEHOZMVRDDE-AREMUKBSSA-N 1 2 436.559 6.089 40 0 IKABLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(CC)cc2)cc1 ZINC000020970017 523969671 /nfs/dbraw/zinc/96/96/71/523969671.db2.gz YAZSEHOZMVRDDE-SANMLTNESA-N 1 2 436.559 6.089 40 0 IKABLO Cc1cccc([C@@H]2C(C(=O)Nc3cccc(Cl)c3)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000020970429 524841552 /nfs/dbraw/zinc/84/15/52/524841552.db2.gz IQPXAYLMJNWCGU-HSZRJFAPSA-N 1 2 428.923 5.926 40 0 IKABLO COc1ccc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000020797418 525215310 /nfs/dbraw/zinc/21/53/10/525215310.db2.gz DNWLRSWAHGVDHK-HSZRJFAPSA-N 1 2 444.922 5.626 40 0 IKABLO COc1ccc([C@@H]2C(C(=O)Nc3cccc(Cl)c3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000020970405 525215968 /nfs/dbraw/zinc/21/59/68/525215968.db2.gz GCONFLOQGLHSPI-HSZRJFAPSA-N 1 2 444.922 5.626 40 0 IKABLO O=C(C[NH+]1CCC(C(=O)c2ccc(Cl)cc2)CC1)Nc1ccccc1-c1ccccc1 ZINC000035315487 526726663 /nfs/dbraw/zinc/72/66/63/526726663.db2.gz FXNNIYOIKFHWIA-UHFFFAOYSA-N 1 2 432.951 5.540 40 0 IKABLO Clc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2ccccc2)c1 ZINC000016757764 526972485 /nfs/dbraw/zinc/97/24/85/526972485.db2.gz YDWYNIRRZDGSAG-UHFFFAOYSA-N 1 2 427.960 7.033 40 0 IKABLO Cc1[nH+]cc(NC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1nc(-c2ccc(F)cc2)cs1 ZINC000041124352 527291041 /nfs/dbraw/zinc/29/10/41/527291041.db2.gz YXGVNWSJMFINEJ-UHFFFAOYSA-N 1 2 436.556 5.598 40 0 IKABLO Clc1ccc(C[NH+](Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2Cl)cc1 ZINC000001724604 555710845 /nfs/dbraw/zinc/71/08/45/555710845.db2.gz WMFMWXJGYHCEBF-UHFFFAOYSA-N 1 2 425.186 7.503 40 0 IKABLO NNc1nc(N(c2ccccc2)c2ccccc2)nc(NC23CC4CC(CC(C4)C2)C3)[nH+]1 ZINC000004615607 556004231 /nfs/dbraw/zinc/00/42/31/556004231.db2.gz JOGSPQDTQGKOHU-UHFFFAOYSA-N 1 2 427.556 5.008 40 0 IKABLO Clc1ccc(OCC[C@H](Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000005386103 556049516 /nfs/dbraw/zinc/04/95/16/556049516.db2.gz YLMDZEPSHJDDIY-CYBMUJFWSA-N 1 2 430.162 6.750 40 0 IKABLO O=C(c1ccc(OCc2ccccc2Cl)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000013687855 556277801 /nfs/dbraw/zinc/27/78/01/556277801.db2.gz SNRLOUAARKFHMB-RMKNXTFCSA-N 1 2 446.978 5.390 40 0 IKABLO COc1ccccc1N1CC[NH+]([C@@H](C(=O)c2c(C)[nH]c3ccccc32)c2ccccc2)CC1 ZINC000037100533 556440277 /nfs/dbraw/zinc/44/02/77/556440277.db2.gz YJOOUQNKLQYYDY-HHHXNRCGSA-N 1 2 439.559 5.231 40 0 IKABLO O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1cccc(C[NH+]2CCOCC2)c1 ZINC000030870295 556513507 /nfs/dbraw/zinc/51/35/07/556513507.db2.gz ZFGLLWSYIXCFDP-UHFFFAOYSA-N 1 2 430.592 5.239 40 0 IKABLO CC(=O)[C@@H](C[NH+](CC(C)C)CC(C)C)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O ZINC000031841583 556526781 /nfs/dbraw/zinc/52/67/81/556526781.db2.gz WLJJKQXSWXBIGG-NOZRDPDXSA-N 1 2 449.591 5.450 40 0 IKABLO CC1(C)Cc2c3ccccc3ccc2C(CC2=[NH+]C(C)(C)Cc3c4ccccc4ccc32)=N1 ZINC000016605271 556616844 /nfs/dbraw/zinc/61/68/44/556616844.db2.gz QVYAZAZIEROJFF-UHFFFAOYSA-N 1 2 430.595 7.331 40 0 IKABLO Cc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2cc(C)ccc2C)c1 ZINC000016757706 556639468 /nfs/dbraw/zinc/63/94/68/556639468.db2.gz WNBSSVOQVOHFTN-UHFFFAOYSA-N 1 2 435.596 7.305 40 0 IKABLO CCOC(=O)[C@H](CC)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(C)c1 ZINC000016757691 556639537 /nfs/dbraw/zinc/63/95/37/556639537.db2.gz LLIVPKUCYNONHY-NRFANRHFSA-N 1 2 431.561 5.830 40 0 IKABLO Fc1ccc(CSc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)cc1 ZINC000016757866 556639634 /nfs/dbraw/zinc/63/96/34/556639634.db2.gz SIXVTTDBCZRMDJ-UHFFFAOYSA-N 1 2 445.950 7.172 40 0 IKABLO Cc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2ccc(F)cc2)c1 ZINC000016757671 556639640 /nfs/dbraw/zinc/63/96/40/556639640.db2.gz UJYDUOLFQCNIEY-UHFFFAOYSA-N 1 2 425.532 6.827 40 0 IKABLO CC[C@@H](C)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 ZINC000016757968 556639713 /nfs/dbraw/zinc/63/97/13/556639713.db2.gz WIHPLQVNCKYQRM-OAHLLOKOSA-N 1 2 438.394 6.741 40 0 IKABLO Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2ccccc2)cc1Cl ZINC000016758042 556639771 /nfs/dbraw/zinc/63/97/71/556639771.db2.gz KXLQUOFXVSYHEU-UHFFFAOYSA-N 1 2 441.987 7.342 40 0 IKABLO Cc1ccccc1CSc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1 ZINC000016757886 556639816 /nfs/dbraw/zinc/63/98/16/556639816.db2.gz UVQFWEFTNXEJNR-UHFFFAOYSA-N 1 2 441.987 7.342 40 0 IKABLO CC1=C[C@@H](CNC(=O)C2CCCCC2)[C@H](C(C)C)C[C@H]1Cc1[nH]c2ccc(F)cc2[nH+]1 ZINC000072320859 556709819 /nfs/dbraw/zinc/70/98/19/556709819.db2.gz YOVUTAVETDKIAA-ONTIZHBOSA-N 1 2 425.592 5.796 40 0 biogenic,in-vitro IKABLO CCC(CC)C(=O)NC[C@@H]1C=C(C)[C@H](Cc2[nH]c3ccc(OC)cc3[nH+]2)C[C@H]1C(C)C ZINC000072320948 556709850 /nfs/dbraw/zinc/70/98/50/556709850.db2.gz GJQNVMUORWQKQE-ONTIZHBOSA-N 1 2 425.617 5.521 40 0 biogenic,in-vitro IKABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1Cc1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000001327978 556773452 /nfs/dbraw/zinc/77/34/52/556773452.db2.gz BSDFCMSHZPVRQV-HSZRJFAPSA-N 1 2 435.934 5.125 40 0 IKABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1Cc1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000001327978 556773454 /nfs/dbraw/zinc/77/34/54/556773454.db2.gz BSDFCMSHZPVRQV-HSZRJFAPSA-N 1 2 435.934 5.125 40 0 IKABLO Cc1cc(C)c(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2Cl)c(C)c1 ZINC000001357343 556783368 /nfs/dbraw/zinc/78/33/68/556783368.db2.gz KMDKDAJAZXANKD-UHFFFAOYSA-N 1 2 437.956 5.125 40 0 IKABLO COCc1ccc(C(=O)N2CCC[C@H](c3[nH+]c(Nc4ccccc4)n4ccsc34)C2)cc1 ZINC000019594412 556830298 /nfs/dbraw/zinc/83/02/98/556830298.db2.gz AWQYPFYRLZCPRC-FQEVSTJZSA-N 1 2 446.576 5.306 40 0 IKABLO Cc1[nH+]c2ccccn2c1CC(=O)N1CCC[C@H]1c1cc(Cc2cccc(C)c2)cc(C)n1 ZINC000019691967 556848042 /nfs/dbraw/zinc/84/80/42/556848042.db2.gz KXLQWCUHWYPMAS-VWLOTQADSA-N 1 2 438.575 5.152 40 0 IKABLO CC(C)(C)c1cc(-c2nn3c(C[NH+]4CCCCCC4)nnc3s2)cc(C(C)(C)C)c1 ZINC000071260584 556879359 /nfs/dbraw/zinc/87/93/59/556879359.db2.gz KQBHTQJILZQDTO-UHFFFAOYSA-N 1 2 425.646 5.824 40 0 IKABLO Cc1nc([C@@H]2CCCC[N@@H+]2Cc2ccccc2Cl)ncc1C(=O)Nc1ccccc1F ZINC000019764761 556909312 /nfs/dbraw/zinc/90/93/12/556909312.db2.gz UCJBMWHRNVLVKB-QFIPXVFZSA-N 1 2 438.934 5.557 40 0 IKABLO Cc1nc([C@@H]2CCCC[N@H+]2Cc2ccccc2Cl)ncc1C(=O)Nc1ccccc1F ZINC000019764761 556909314 /nfs/dbraw/zinc/90/93/14/556909314.db2.gz UCJBMWHRNVLVKB-QFIPXVFZSA-N 1 2 438.934 5.557 40 0 IKABLO COc1c(C)cccc1C[N@@H+]1CCCC[C@@H]1c1ncc(C(=O)Nc2ccccc2F)c(C)n1 ZINC000019764790 556909323 /nfs/dbraw/zinc/90/93/23/556909323.db2.gz ABRUFUVBXJCIPV-HSZRJFAPSA-N 1 2 448.542 5.221 40 0 IKABLO COc1c(C)cccc1C[N@H+]1CCCC[C@@H]1c1ncc(C(=O)Nc2ccccc2F)c(C)n1 ZINC000019764790 556909327 /nfs/dbraw/zinc/90/93/27/556909327.db2.gz ABRUFUVBXJCIPV-HSZRJFAPSA-N 1 2 448.542 5.221 40 0 IKABLO COc1ccc(C(C)(C)C(=O)N2CCC[C@H](c3ccc(Nc4cccc(C)[nH+]4)cn3)C2)cc1 ZINC000072353503 556927043 /nfs/dbraw/zinc/92/70/43/556927043.db2.gz RMCVTMLVKOEVAZ-FQEVSTJZSA-N 1 2 444.579 5.221 40 0 IKABLO Cc1nn(C[C@@H](C)c2cc(NCC3(c4ccc(C)cc4)CCOCC3)nc(C)[nH+]2)c(C)c1C ZINC000072373180 556945691 /nfs/dbraw/zinc/94/56/91/556945691.db2.gz XZOYWASVIBSXBO-LJQANCHMSA-N 1 2 447.627 5.179 40 0 IKABLO CCc1ccc(C(=O)Nc2cc3nn(-c4ccc([NH+](CC)CC)cc4)nc3cc2C)cc1 ZINC000006941109 557162398 /nfs/dbraw/zinc/16/23/98/557162398.db2.gz PRPWXDMOROHUJM-UHFFFAOYSA-N 1 2 427.552 5.390 40 0 IKABLO CCN(Cc1ccccc1)C(=O)c1cc(-c2cn(Cc3cccnc3)c(C)[nH+]2)n2ccccc12 ZINC000096088208 557168871 /nfs/dbraw/zinc/16/88/71/557168871.db2.gz VXAPTWOGXUMBHX-UHFFFAOYSA-N 1 2 449.558 5.217 40 0 IKABLO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@H+](Cc1ccccc1)Cc1ccc(Cl)cc1 ZINC000057614025 557255214 /nfs/dbraw/zinc/25/52/14/557255214.db2.gz IXEDFURWVORQKJ-QFIPXVFZSA-N 1 2 426.008 5.871 40 0 IKABLO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@@H+](Cc1ccccc1)Cc1ccc(Cl)cc1 ZINC000057614025 557255218 /nfs/dbraw/zinc/25/52/18/557255218.db2.gz IXEDFURWVORQKJ-QFIPXVFZSA-N 1 2 426.008 5.871 40 0 IKABLO O=c1c(C[NH+]2CCCCC2)c(-c2ccccc2)[nH]n1-c1c(Cl)cc(Cl)cc1Cl ZINC000100982387 557280817 /nfs/dbraw/zinc/28/08/17/557280817.db2.gz ZMQCZEGPIMFEGI-MRXNPFEDSA-N 1 2 436.770 5.500 40 0 IKABLO CCCC[C@@H](CC)C(=O)Nc1sc2c(c1C(=O)OCC)CC[N@@H+](Cc1ccccc1)C2 ZINC000014162691 557424674 /nfs/dbraw/zinc/42/46/74/557424674.db2.gz UUDBXSBIBXXYFW-LJQANCHMSA-N 1 2 442.625 5.638 40 0 IKABLO CCCC[C@@H](CC)C(=O)Nc1sc2c(c1C(=O)OCC)CC[N@H+](Cc1ccccc1)C2 ZINC000014162691 557424676 /nfs/dbraw/zinc/42/46/76/557424676.db2.gz UUDBXSBIBXXYFW-LJQANCHMSA-N 1 2 442.625 5.638 40 0 IKABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC)cc4)cc3n2)c(C)c1 ZINC000014272795 557432297 /nfs/dbraw/zinc/43/22/97/557432297.db2.gz CAJNKWUZZYFXGB-UHFFFAOYSA-N 1 2 443.551 5.144 40 0 IKABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Cl)cc4)cc3n2)c(C)c1 ZINC000014272783 557432321 /nfs/dbraw/zinc/43/23/21/557432321.db2.gz ZYXJKXHKJMIBFO-UHFFFAOYSA-N 1 2 447.970 5.789 40 0 IKABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccco4)cc3n2)c(C)c1 ZINC000017096551 557476888 /nfs/dbraw/zinc/47/68/88/557476888.db2.gz WBSVFADGBPGREV-ZRDIBKRKSA-N 1 2 429.524 5.128 40 0 IKABLO O=C(Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000017097381 557478763 /nfs/dbraw/zinc/47/87/63/557478763.db2.gz ZNOHUUXOYXIWKR-UHFFFAOYSA-N 1 2 431.319 5.338 40 0 IKABLO COc1cccc(Oc2ccc(Cl)cc2NC(=O)c2ccc(Cn3cc[nH+]c3)cc2)c1 ZINC000223888933 557525529 /nfs/dbraw/zinc/52/55/29/557525529.db2.gz NOJVCPXMOFOEKL-UHFFFAOYSA-N 1 2 433.895 5.638 40 0 IKABLO COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@H](c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000001236154 568886157 /nfs/dbraw/zinc/88/61/57/568886157.db2.gz NKPRFZGSTQTGKD-QHCPKHFHSA-N 1 2 436.577 5.047 40 0 IKABLO COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@H](c2cccs2)[NH+]2CCOCC2)cc1 ZINC000001236182 568886239 /nfs/dbraw/zinc/88/62/39/568886239.db2.gz LPRZUPVYUTVFNV-NRFANRHFSA-N 1 2 442.606 5.109 40 0 IKABLO COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@@H](c2ccsc2)[NH+]2CCOCC2)cc1 ZINC000001236179 568886246 /nfs/dbraw/zinc/88/62/46/568886246.db2.gz FTUIHSZENVVENA-OAQYLSRUSA-N 1 2 442.606 5.109 40 0 IKABLO Cc1sc(NC(=O)c2ccccc2)c([C@H](Nc2cccc[nH+]2)c2ccc(Cl)cc2)c1C ZINC000002546454 569097440 /nfs/dbraw/zinc/09/74/40/569097440.db2.gz XKRJOCZTXQEHDJ-HSZRJFAPSA-N 1 2 447.991 6.867 40 0 IKABLO COc1ccc(N(CC(=O)c2ccc(Br)cc2)C2=[NH+]CCCCC2)c(OC)c1 ZINC000016768944 569161531 /nfs/dbraw/zinc/16/15/31/569161531.db2.gz LXGAWHTZYBHAFO-UHFFFAOYSA-N 1 2 445.357 5.128 40 0 IKABLO CCOc1ccccc1Cc1ccc([C@@H]2C[N@H+](Cc3c(C)nn(C(C)C)c3C)CCO2)nc1 ZINC000019692282 569227784 /nfs/dbraw/zinc/22/77/84/569227784.db2.gz RTZJLUNWWLCVFG-MHZLTWQESA-N 1 2 448.611 5.039 40 0 IKABLO CCOc1ccccc1Cc1ccc([C@@H]2C[N@@H+](Cc3c(C)nn(C(C)C)c3C)CCO2)nc1 ZINC000019692282 569227785 /nfs/dbraw/zinc/22/77/85/569227785.db2.gz RTZJLUNWWLCVFG-MHZLTWQESA-N 1 2 448.611 5.039 40 0 IKABLO CCOc1ccccc1Cc1ccc([C@H]2C[N@H+](Cc3c(C)nn(C(C)C)c3C)CCO2)nc1 ZINC000019692283 569227944 /nfs/dbraw/zinc/22/79/44/569227944.db2.gz RTZJLUNWWLCVFG-HHHXNRCGSA-N 1 2 448.611 5.039 40 0 IKABLO CCOc1ccccc1Cc1ccc([C@H]2C[N@@H+](Cc3c(C)nn(C(C)C)c3C)CCO2)nc1 ZINC000019692283 569227945 /nfs/dbraw/zinc/22/79/45/569227945.db2.gz RTZJLUNWWLCVFG-HHHXNRCGSA-N 1 2 448.611 5.039 40 0 IKABLO Cc1c(C[N@@H+]2CCO[C@H](c3c4cccnc4sc3C(=O)NC(C)C)C2)oc2ccccc12 ZINC000019703306 569233052 /nfs/dbraw/zinc/23/30/52/569233052.db2.gz STAFLXCTDUJHQH-NRFANRHFSA-N 1 2 449.576 5.063 40 0 IKABLO Cc1c(C[N@H+]2CCO[C@H](c3c4cccnc4sc3C(=O)NC(C)C)C2)oc2ccccc12 ZINC000019703306 569233053 /nfs/dbraw/zinc/23/30/53/569233053.db2.gz STAFLXCTDUJHQH-NRFANRHFSA-N 1 2 449.576 5.063 40 0 IKABLO O=NC(c1ccccc1)=C1C=CN(CCC[NH+]2C=CC(=C(N=O)c3ccccc3)C=C2)C=C1 ZINC000038181639 569248778 /nfs/dbraw/zinc/24/87/78/569248778.db2.gz OGMRVWLJHBLPGS-UHFFFAOYSA-N 1 2 436.515 6.418 40 0 IKABLO Cc1cccc(Nc2ccc([C@H]3CN(Cc4nc5ccccc5n4C(C)C)CCO3)nc2)[nH+]1 ZINC000257221471 569276175 /nfs/dbraw/zinc/27/61/75/569276175.db2.gz DPEDUSZWAYXLHR-XMMPIXPASA-N 1 2 442.567 5.033 40 0 IKABLO O=C1[C@H]2[C@H](C[C@H](c3ccc(Cl)cc3)[N@H+]2Cc2ccccc2Cl)CN1c1ccccc1 ZINC000257218898 569276239 /nfs/dbraw/zinc/27/62/39/569276239.db2.gz DEUNMEYATZXKQP-CTUHWIOQSA-N 1 2 437.370 5.972 40 0 IKABLO O=C1[C@H]2[C@H](C[C@H](c3ccc(Cl)cc3)[N@@H+]2Cc2ccccc2Cl)CN1c1ccccc1 ZINC000257218898 569276240 /nfs/dbraw/zinc/27/62/40/569276240.db2.gz DEUNMEYATZXKQP-CTUHWIOQSA-N 1 2 437.370 5.972 40 0 IKABLO C[C@H](c1ccncc1)[N@@H+]1CCC[C@H]1c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000257253342 569277154 /nfs/dbraw/zinc/27/71/54/569277154.db2.gz JYNCIIWGLXPXPJ-KDOFPFPSSA-N 1 2 443.498 5.770 40 0 IKABLO C[C@H](c1ccncc1)[N@H+]1CCC[C@H]1c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000257253342 569277155 /nfs/dbraw/zinc/27/71/55/569277155.db2.gz JYNCIIWGLXPXPJ-KDOFPFPSSA-N 1 2 443.498 5.770 40 0 IKABLO COc1ccccc1Cc1ccc(C(=O)N2CCCC[C@@H]2c2[nH+]c(C)n3ccsc23)cn1 ZINC000257259204 569277309 /nfs/dbraw/zinc/27/73/09/569277309.db2.gz KXIBULNDYXGXEB-OAQYLSRUSA-N 1 2 446.576 5.066 40 0 IKABLO Cc1ncc(C[N@@H+]2CCO[C@@H](c3cccc(Cc4ccccc4C(F)(F)F)n3)C2)s1 ZINC000257265059 569277402 /nfs/dbraw/zinc/27/74/02/569277402.db2.gz LXDJWDUQSRBPRB-OAQYLSRUSA-N 1 2 433.499 5.030 40 0 IKABLO Cc1ncc(C[N@H+]2CCO[C@@H](c3cccc(Cc4ccccc4C(F)(F)F)n3)C2)s1 ZINC000257265059 569277403 /nfs/dbraw/zinc/27/74/03/569277403.db2.gz LXDJWDUQSRBPRB-OAQYLSRUSA-N 1 2 433.499 5.030 40 0 IKABLO Cc1nn(C(C)C)c(C)c1C[N@@H+]1CCO[C@@H](c2cc(Cc3ccc(C)cc3)cc(C)n2)C1 ZINC000257267307 569277550 /nfs/dbraw/zinc/27/75/50/569277550.db2.gz MGSADMUAVSYVRG-HHHXNRCGSA-N 1 2 432.612 5.257 40 0 IKABLO Cc1nn(C(C)C)c(C)c1C[N@H+]1CCO[C@@H](c2cc(Cc3ccc(C)cc3)cc(C)n2)C1 ZINC000257267307 569277552 /nfs/dbraw/zinc/27/75/52/569277552.db2.gz MGSADMUAVSYVRG-HHHXNRCGSA-N 1 2 432.612 5.257 40 0 IKABLO O=C(c1ccccc1Cn1cc[nH+]c1)N1CCC[C@H]1c1ccnc(-c2ccc(Cl)cc2)n1 ZINC000257331852 569279547 /nfs/dbraw/zinc/27/95/47/569279547.db2.gz XUNLYFLRHBDUTF-QHCPKHFHSA-N 1 2 443.938 5.019 40 0 IKABLO Cc1cc(Br)ccc1Nc1cc(-c2ccccc2)[nH+]c(N[C@H](CO)C(C)C)n1 ZINC000328975651 569285101 /nfs/dbraw/zinc/28/51/01/569285101.db2.gz FLLMSPFOZLESRQ-HXUWFJFHSA-N 1 2 441.373 5.387 40 0 IKABLO Cc1cc(N2CCc3cc(OC(F)(F)F)ccc3C2)nc(Nc2cccc(Cl)c2)[nH+]1 ZINC000328976124 569285151 /nfs/dbraw/zinc/28/51/51/569285151.db2.gz FNIVXEPAICXJLK-UHFFFAOYSA-N 1 2 434.849 5.643 40 0 IKABLO Cc1cc(Nc2cc(-c3ccccc3)[nH+]c(N[C@H](CO)C(C)C)n2)ccc1Br ZINC000328969092 569285159 /nfs/dbraw/zinc/28/51/59/569285159.db2.gz DCWHOYIUFSMZMG-HXUWFJFHSA-N 1 2 441.373 5.387 40 0 IKABLO FC(F)(F)c1ccc(Nc2cc(-c3ccccc3)[nH+]c(NC3CCCCC3)n2)c(Cl)c1 ZINC000328993029 569285262 /nfs/dbraw/zinc/28/52/62/569285262.db2.gz IXRIVGMJIIVHKN-UHFFFAOYSA-N 1 2 446.904 6.148 40 0 IKABLO CC(C)(O)c1ccc2c(c1)CCN(c1cc(Nc3cccc(Cl)c3)nc(C3CC3)[nH+]1)C2 ZINC000329026267 569285423 /nfs/dbraw/zinc/28/54/23/569285423.db2.gz PLMNTCDIMYYCTE-UHFFFAOYSA-N 1 2 434.971 5.541 40 0 IKABLO CC(C)(O)c1ccc2c(c1)CCN(c1cc(Nc3cccc(Cl)c3)[nH+]c(C3CC3)n1)C2 ZINC000329026267 569285424 /nfs/dbraw/zinc/28/54/24/569285424.db2.gz PLMNTCDIMYYCTE-UHFFFAOYSA-N 1 2 434.971 5.541 40 0 IKABLO Cc1cc(N2CCc3ccc(Br)cc3C2)nc(Nc2cccc(Cl)c2)[nH+]1 ZINC000329014743 569285430 /nfs/dbraw/zinc/28/54/30/569285430.db2.gz MXFKXLBFDMAQLQ-UHFFFAOYSA-N 1 2 429.749 5.507 40 0 IKABLO FC(F)(F)c1cc(Nc2cc(C3CC3)[nH+]c(NC3CCCC3)n2)ccc1Br ZINC000329026284 569285458 /nfs/dbraw/zinc/28/54/58/569285458.db2.gz PLQIQLUFCDMSGJ-UHFFFAOYSA-N 1 2 441.295 5.077 40 0 IKABLO COc1cc(C)ccc1C[N@@H+]1CCCC[C@@H]1c1ncc(C(=O)Nc2ccc(F)cc2)c(C)n1 ZINC000019765107 569329119 /nfs/dbraw/zinc/32/91/19/569329119.db2.gz XVYAGNZWTPVULG-HSZRJFAPSA-N 1 2 448.542 5.221 40 0 IKABLO COc1cc(C)ccc1C[N@H+]1CCCC[C@@H]1c1ncc(C(=O)Nc2ccc(F)cc2)c(C)n1 ZINC000019765107 569329120 /nfs/dbraw/zinc/32/91/20/569329120.db2.gz XVYAGNZWTPVULG-HSZRJFAPSA-N 1 2 448.542 5.221 40 0 IKABLO O=C(C[N@@H+]1C=CC(=NC(=O)c2ccccc2)c2ccccc21)c1ccc(Br)cc1 ZINC000334157165 569402141 /nfs/dbraw/zinc/40/21/41/569402141.db2.gz AMBXNKMSKOUVPR-UHFFFAOYSA-N 1 2 445.316 5.028 40 0 IKABLO O=C(C[N@H+]1C=CC(=NC(=O)c2ccccc2)c2ccccc21)c1ccc(Br)cc1 ZINC000334157165 569402143 /nfs/dbraw/zinc/40/21/43/569402143.db2.gz AMBXNKMSKOUVPR-UHFFFAOYSA-N 1 2 445.316 5.028 40 0 IKABLO CC(C)(C)Nc1nc(Nc2ccc(Br)c(C(F)(F)F)c2)cc(C2CC2)[nH+]1 ZINC000328966668 569582981 /nfs/dbraw/zinc/58/29/81/569582981.db2.gz CNPHUOQLXCLFJK-UHFFFAOYSA-N 1 2 429.284 6.089 40 0 IKABLO Cc1c(Nc2cc(-c3ccccc3)[nH+]c(N[C@H](CO)C(C)C)n2)cccc1C(F)(F)F ZINC000328980359 569583199 /nfs/dbraw/zinc/58/31/99/569583199.db2.gz GLLBXQDTTROPLY-HXUWFJFHSA-N 1 2 430.474 5.643 40 0 IKABLO Cc1cc(OC(F)(F)F)ccc1Nc1cc(-c2ccccc2)[nH+]c(NC2CCCC2)n1 ZINC000328955281 569583981 /nfs/dbraw/zinc/58/39/81/569583981.db2.gz ABGVCJCWCQWGTP-UHFFFAOYSA-N 1 2 428.458 6.449 40 0 IKABLO Cc1cc(OC(F)(F)F)ccc1Nc1cc(-c2ccccc2)[nH+]c(NC2CCCCC2)n1 ZINC000328965681 569584006 /nfs/dbraw/zinc/58/40/06/569584006.db2.gz CFCYOSQIFSWRIB-UHFFFAOYSA-N 1 2 442.485 6.839 40 0 IKABLO Cc1ccccc1CNc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NC(C)(C)C)n1 ZINC000328971636 569584504 /nfs/dbraw/zinc/58/45/04/569584504.db2.gz DQTYCCBHCRXJTD-UHFFFAOYSA-N 1 2 430.474 6.173 40 0 IKABLO COc1ccccc1CNc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NC(C)(C)C)n1 ZINC000329000680 569584838 /nfs/dbraw/zinc/58/48/38/569584838.db2.gz KBJGMEJVGGTKKZ-UHFFFAOYSA-N 1 2 446.473 5.873 40 0 IKABLO CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)N[C@H]([NH2+]C1CCCCC1)C(Cl)(Cl)Cl ZINC000035047589 520629907 /nfs/dbraw/zinc/62/99/07/520629907.db2.gz KBOJCECEPHHEFJ-SUHUHFCYSA-N 1 2 436.638 5.312 40 0 IKABLO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(O)cc2)n2c3ccccc3[nH+]c2N1 ZINC000020797431 520802957 /nfs/dbraw/zinc/80/29/57/520802957.db2.gz PHLGLYCVBPGKGN-JOCHJYFZSA-N 1 2 430.895 5.323 40 0 IKABLO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cccc(Cl)c2)n2c3ccccc3[nH+]c2N1 ZINC000020797466 520803739 /nfs/dbraw/zinc/80/37/39/520803739.db2.gz QGQPONCMTRUSMV-JOCHJYFZSA-N 1 2 449.341 6.271 40 0 IKABLO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cccc(Cl)c2)n2c3ccccc3[nH+]c2N1 ZINC000020797469 520804140 /nfs/dbraw/zinc/80/41/40/520804140.db2.gz QGQPONCMTRUSMV-QFIPXVFZSA-N 1 2 449.341 6.271 40 0 IKABLO CC1=C(C(=O)Nc2cccc(Cl)c2)[C@H](c2cccc(O)c2)n2c3ccccc3[nH+]c2N1 ZINC000020970441 520806671 /nfs/dbraw/zinc/80/66/71/520806671.db2.gz LIUIJINYNWVWPS-QFIPXVFZSA-N 1 2 430.895 5.323 40 0 IKABLO CC1=C(C(=O)Nc2cccc(Cl)c2)[C@@H](c2cccc(O)c2)n2c3ccccc3[nH+]c2N1 ZINC000020970437 520806713 /nfs/dbraw/zinc/80/67/13/520806713.db2.gz LIUIJINYNWVWPS-JOCHJYFZSA-N 1 2 430.895 5.323 40 0 IKABLO CC1=C(C(=O)Nc2ccccc2Cl)[C@H](c2ccc(F)cc2)n2c3ccccc3[nH+]c2N1 ZINC000021005508 520811266 /nfs/dbraw/zinc/81/12/66/520811266.db2.gz VFHFZQSONCNLDH-QFIPXVFZSA-N 1 2 432.886 5.756 40 0 IKABLO CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000020797333 521233969 /nfs/dbraw/zinc/23/39/69/521233969.db2.gz YBLSRDBOVOKOIR-RUZDIDTESA-N 1 2 438.531 5.671 40 0 IKABLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000020970069 523968954 /nfs/dbraw/zinc/96/89/54/523968954.db2.gz FKWNELNDCAAGJA-XMMPIXPASA-N 1 2 442.950 6.180 40 0 IKABLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccccc2OC)cc1 ZINC000020970147 523969283 /nfs/dbraw/zinc/96/92/83/523969283.db2.gz PSFWTXDCQIZJDP-RUZDIDTESA-N 1 2 438.531 5.535 40 0 IKABLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(Cl)cc2)cc1 ZINC000020970073 523969642 /nfs/dbraw/zinc/96/96/42/523969642.db2.gz FKWNELNDCAAGJA-DEOSSOPVSA-N 1 2 442.950 6.180 40 0 IKABLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccccc2Cl)cc1 ZINC000020970160 523969693 /nfs/dbraw/zinc/96/96/93/523969693.db2.gz YOLHVZXULNEPPF-DEOSSOPVSA-N 1 2 442.950 6.180 40 0 IKABLO CCc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000020969911 524034044 /nfs/dbraw/zinc/03/40/44/524034044.db2.gz WFQDBYGMEAJOFS-XMMPIXPASA-N 1 2 426.495 5.665 40 0 IKABLO Cc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@H]1c1cccc(Cl)c1 ZINC000020970465 525230275 /nfs/dbraw/zinc/23/02/75/525230275.db2.gz QIRUCPRFVIIHRE-QHCPKHFHSA-N 1 2 428.923 5.926 40 0 IKABLO Cc1ccccc1[C@H]1C(C(=O)Nc2ccc(Cl)cc2)=C(C)Nc2[nH+]c3ccccc3n21 ZINC000020797490 525433561 /nfs/dbraw/zinc/43/35/61/525433561.db2.gz WFZXFACMJLWOCJ-QHCPKHFHSA-N 1 2 428.923 5.926 40 0 IKABLO CSc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000020797325 526062238 /nfs/dbraw/zinc/06/22/38/526062238.db2.gz QUCHDSBCAXHAJE-XMMPIXPASA-N 1 2 440.572 5.994 40 0 IKABLO [NH2+]=C1S[C@@H](C(=O)c2ccccc2)[C@@H](c2ccccc2)N1c1ccc(Br)cc1 ZINC000034851829 526839916 /nfs/dbraw/zinc/83/99/16/526839916.db2.gz MREHBNKRCIYRIK-TZIWHRDSSA-N 1 2 437.362 5.930 40 0 IKABLO O=c1c(Cc2ccccc2)c(O)[n+](-c2ccccc2)c(-c2ccccc2)n1Cc1ccccc1 ZINC000001587422 555704400 /nfs/dbraw/zinc/70/44/00/555704400.db2.gz VEJMNQFRZHBEKA-UHFFFAOYSA-O 1 2 445.542 5.137 40 0 IKABLO CCN(CC)c1cc(C)c2cc(Cc3ccc4[nH+]c(N(CC)CC)cc(C)c4c3)ccc2n1 ZINC000001701490 555709825 /nfs/dbraw/zinc/70/98/25/555709825.db2.gz YXBHFGNXAAKVAP-UHFFFAOYSA-N 1 2 440.635 6.683 40 0 IKABLO Cc1ccc(Cl)cc1NC(=O)c1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1 ZINC000408880692 556470196 /nfs/dbraw/zinc/47/01/96/556470196.db2.gz IBRBSMPQRNIODQ-UHFFFAOYSA-N 1 2 433.983 5.219 40 0 IKABLO CCOC(=O)c1oc2ccc(Cl)cc2c1C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000015017631 556486484 /nfs/dbraw/zinc/48/64/84/556486484.db2.gz OGSZFKNDRDNEAV-UHFFFAOYSA-N 1 2 433.335 5.239 40 0 IKABLO C[NH+](C)c1ccc(-n2cccc2/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1 ZINC000408961701 556565627 /nfs/dbraw/zinc/56/56/27/556565627.db2.gz USCOTDGLKHOWQZ-STZFKDTASA-N 1 2 437.952 5.433 40 0 IKABLO C[C@@H]1C(=O)[C@@H](C)[C@@H](c2cccc(Br)c2)[NH2+][C@H]1c1cccc(Br)c1 ZINC000036075331 556592659 /nfs/dbraw/zinc/59/26/59/556592659.db2.gz QLAGUGWBFPPFDV-GNTOHDJUSA-N 1 2 437.175 5.439 40 0 IKABLO [NH2+]=C1S[C@H](C(=O)c2ccccc2)[C@H](c2ccccc2)N1c1ccc(Br)cc1 ZINC000016478196 556610917 /nfs/dbraw/zinc/61/09/17/556610917.db2.gz MREHBNKRCIYRIK-FPOVZHCZSA-N 1 2 437.362 5.930 40 0 IKABLO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3S[C@@H](C)CC(C)=O)cc1 ZINC000016757532 556639213 /nfs/dbraw/zinc/63/92/13/556639213.db2.gz TVRFUZGDAPTMTF-SFHVURJKSA-N 1 2 431.561 5.946 40 0 IKABLO C[C@@H](Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1)c1ccccc1 ZINC000016757859 556639436 /nfs/dbraw/zinc/63/94/36/556639436.db2.gz HTUDZTFPVVNFNX-GOSISDBHSA-N 1 2 441.987 7.594 40 0 IKABLO CC[C@@H](Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1)C(=O)OC ZINC000016757869 556639453 /nfs/dbraw/zinc/63/94/53/556639453.db2.gz RURMAIDMVFLLSP-LJQANCHMSA-N 1 2 437.952 5.785 40 0 IKABLO Cc1cccc(CSc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)c1 ZINC000016757843 556639521 /nfs/dbraw/zinc/63/95/21/556639521.db2.gz WTFZLHYXQROBRQ-UHFFFAOYSA-N 1 2 441.987 7.342 40 0 IKABLO CCOC(=O)[C@H](C)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1 ZINC000016757851 556639552 /nfs/dbraw/zinc/63/95/52/556639552.db2.gz XJCKPCUUDSJSBH-HNNXBMFYSA-N 1 2 437.952 5.785 40 0 IKABLO C[C@H](Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1)c1ccccc1 ZINC000016757761 556639586 /nfs/dbraw/zinc/63/95/86/556639586.db2.gz HHLMFFQGUROXGY-SFHVURJKSA-N 1 2 441.987 7.594 40 0 IKABLO Cc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2ccccc2Cl)c1 ZINC000016757649 556639614 /nfs/dbraw/zinc/63/96/14/556639614.db2.gz HLXQUYUZPXDNFL-UHFFFAOYSA-N 1 2 441.987 7.342 40 0 IKABLO Fc1cccc(CSc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)c1 ZINC000016757911 556639719 /nfs/dbraw/zinc/63/97/19/556639719.db2.gz SYYVPQORPWWNEQ-UHFFFAOYSA-N 1 2 445.950 7.172 40 0 IKABLO Clc1ccc(C[N@@H+]2CCC[C@H]2c2nnc(-c3nccc4ccccc43)o2)cc1Cl ZINC000019376471 556752423 /nfs/dbraw/zinc/75/24/23/556752423.db2.gz JBSQNXKAWPHCRY-IBGZPJMESA-N 1 2 425.319 5.929 40 0 IKABLO Clc1ccc(C[N@H+]2CCC[C@H]2c2nnc(-c3nccc4ccccc43)o2)cc1Cl ZINC000019376471 556752424 /nfs/dbraw/zinc/75/24/24/556752424.db2.gz JBSQNXKAWPHCRY-IBGZPJMESA-N 1 2 425.319 5.929 40 0 IKABLO CCc1onc(C)c1C(=O)N1CCC[C@@H](c2[nH+]c(Nc3ccccc3)n3ccsc23)C1 ZINC000019521106 556777881 /nfs/dbraw/zinc/77/78/81/556777881.db2.gz OQQHLTZNZIRWBE-MRXNPFEDSA-N 1 2 435.553 5.018 40 0 IKABLO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1Cl)Nc1cccc2ccccc21 ZINC000001346523 556779974 /nfs/dbraw/zinc/77/99/74/556779974.db2.gz PJOGRFBBVILFEJ-UHFFFAOYSA-N 1 2 445.935 5.353 40 0 IKABLO CCCn1c2ccccc2[nH+]c1N1CCN(C(=O)c2sc3ccccc3c2Cl)CC1 ZINC000001370973 556783788 /nfs/dbraw/zinc/78/37/88/556783788.db2.gz ZXTYGYVXWSQNAX-UHFFFAOYSA-N 1 2 438.984 5.277 40 0 IKABLO Cc1cccc(NC(=S)N(CCc2[nH]c3cc(C)c(C)cc3[nH+]2)Cc2cccnc2)c1 ZINC000001360798 556787775 /nfs/dbraw/zinc/78/77/75/556787775.db2.gz DVGICNWAJYLCBK-UHFFFAOYSA-N 1 2 429.593 5.325 40 0 IKABLO CCn1c(C)[nH+]c2cc(NC(=O)c3sc4ccccc4c3[C@@H]3CCN(C(C)=O)C3)ccc21 ZINC000072352588 556924763 /nfs/dbraw/zinc/92/47/63/556924763.db2.gz PFLOASSLJDXEOH-QGZVFWFLSA-N 1 2 446.576 5.167 40 0 IKABLO Cc1ccc[nH+]c1Nc1ccc([C@H]2CCCN2C(=O)CCc2c[nH]c3ccccc23)nc1 ZINC000072353143 556925743 /nfs/dbraw/zinc/92/57/43/556925743.db2.gz XCUFBAICIAQFRS-XMMPIXPASA-N 1 2 425.536 5.306 40 0 IKABLO Cc1cc(-c2ccc(N)[nH+]c2)cc([C@@H]2CCCN(C(=O)CCCc3ccc(F)c(C)c3)C2)n1 ZINC000072353769 556928078 /nfs/dbraw/zinc/92/80/78/556928078.db2.gz ANLRITLUZUGTIA-JOCHJYFZSA-N 1 2 446.570 5.211 40 0 IKABLO Cc1csc(Nc2cccc([C@@H]3CCC[N@H+]3Cc3nc4ccccc4n3C(C)C)n2)n1 ZINC000072375391 556951063 /nfs/dbraw/zinc/95/10/63/556951063.db2.gz POGSDWXKBFUSOB-FQEVSTJZSA-N 1 2 432.597 5.858 40 0 IKABLO Cc1csc(Nc2cccc([C@@H]3CCC[N@@H+]3Cc3nc4ccccc4n3C(C)C)n2)n1 ZINC000072375391 556951066 /nfs/dbraw/zinc/95/10/66/556951066.db2.gz POGSDWXKBFUSOB-FQEVSTJZSA-N 1 2 432.597 5.858 40 0 IKABLO CCCCCCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2C)=C(C)[NH+]=C2N=CNN21 ZINC000408625054 557071650 /nfs/dbraw/zinc/07/16/50/557071650.db2.gz HYQJZANTVHFEGX-DEOSSOPVSA-N 1 2 445.567 5.126 40 0 IKABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(OC)c4)cc3n2)c(C)c1 ZINC000008832213 557176604 /nfs/dbraw/zinc/17/66/04/557176604.db2.gz YMPNKUCJMWGNLZ-UHFFFAOYSA-N 1 2 443.551 5.144 40 0 IKABLO Cc1ccc([NH+]2CCC(C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)CC2)cc1 ZINC000219855541 557270375 /nfs/dbraw/zinc/27/03/75/557270375.db2.gz BIIMLHPPPIYWAX-OAQYLSRUSA-N 1 2 441.575 5.341 40 0 IKABLO Cc1ccc2c(C(=O)C[NH+]3CCC4(CC3)CC(=O)c3cc(Cl)c(C)cc3O4)c[nH]c2c1 ZINC000014000045 557403259 /nfs/dbraw/zinc/40/32/59/557403259.db2.gz GBMXYSHWOORLJR-UHFFFAOYSA-N 1 2 436.939 5.121 40 0 IKABLO C[NH2+]S[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118928394 557406846 /nfs/dbraw/zinc/40/68/46/557406846.db2.gz HTHNWQMPMKADST-PXBBAZSNSA-N 1 2 431.774 8.264 40 0 IKABLO Cc1[nH]c2ccccc2c1C(=O)[C@@H](c1ccccc1)[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000014163158 557424820 /nfs/dbraw/zinc/42/48/20/557424820.db2.gz MYNQWOMIFDXIAF-AREMUKBSSA-N 1 2 443.978 5.876 40 0 IKABLO Cc1[nH]c2ccccc2c1C(=O)[C@H](c1ccccc1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000014608366 557448535 /nfs/dbraw/zinc/44/85/35/557448535.db2.gz JBVPBDFXJLNMSY-SANMLTNESA-N 1 2 427.523 5.362 40 0 IKABLO O=C(Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000017097380 557478783 /nfs/dbraw/zinc/47/87/83/557478783.db2.gz XMTQGWHAOJEHDR-UHFFFAOYSA-N 1 2 431.319 5.338 40 0 IKABLO CCOc1cccc(C(=O)Nc2cc3nn(-c4ccc([NH+](CC)CC)cc4)nc3cc2C)c1 ZINC000019638624 557503554 /nfs/dbraw/zinc/50/35/54/557503554.db2.gz YUAMDAFZXFXDME-UHFFFAOYSA-N 1 2 443.551 5.226 40 0 IKABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccccc4)cc3n2)c(C)c1 ZINC000019630251 557506599 /nfs/dbraw/zinc/50/65/99/557506599.db2.gz CGPIIQKUKHYWLU-NTCAYCPXSA-N 1 2 439.563 5.535 40 0 IKABLO S=c1oc(-c2ccccc2Br)nn1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000059474360 557824505 /nfs/dbraw/zinc/82/45/05/557824505.db2.gz QFUSIJNRYNGMIR-UHFFFAOYSA-N 1 2 444.398 5.547 40 0 IKABLO Fc1ccc(CN2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc4ccccc4c3)no2)cc1 ZINC000015675656 560094780 /nfs/dbraw/zinc/09/47/80/560094780.db2.gz XJCFEDRJEALPJR-QHCPKHFHSA-N 1 2 425.467 5.052 40 0 biogenic,in-vitro IKABLO Clc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2CCC[NH+]2CCOCC2)cc1 ZINC000015304106 568755024 /nfs/dbraw/zinc/75/50/24/568755024.db2.gz NBMKXXNPCKSCQZ-LVWGJNHUSA-N 1 2 448.419 5.478 40 0 IKABLO COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@@H](c2cccs2)[NH+]2CCOCC2)cc1 ZINC000001236181 568886292 /nfs/dbraw/zinc/88/62/92/568886292.db2.gz LPRZUPVYUTVFNV-OAQYLSRUSA-N 1 2 442.606 5.109 40 0 IKABLO O=C1[C@H]2[C@H](C[C@H](c3ccccc3Cl)[N@@H+]2Cc2ccccc2Cl)CN1c1ccccc1 ZINC000257203920 569275620 /nfs/dbraw/zinc/27/56/20/569275620.db2.gz ASFAVQMNQHDUJP-DQMJNTIXSA-N 1 2 437.370 5.972 40 0 IKABLO O=C1[C@H]2[C@H](C[C@H](c3ccccc3Cl)[N@H+]2Cc2ccccc2Cl)CN1c1ccccc1 ZINC000257203920 569275621 /nfs/dbraw/zinc/27/56/21/569275621.db2.gz ASFAVQMNQHDUJP-DQMJNTIXSA-N 1 2 437.370 5.972 40 0 IKABLO Cc1nn(C(C)C)c(C)c1C[N@@H+]1CCO[C@@H](c2cc(Cc3ccccc3C)cc(C)n2)C1 ZINC000257214565 569276016 /nfs/dbraw/zinc/27/60/16/569276016.db2.gz CMMCBTLJWKOOBN-HHHXNRCGSA-N 1 2 432.612 5.257 40 0 IKABLO Cc1nn(C(C)C)c(C)c1C[N@H+]1CCO[C@@H](c2cc(Cc3ccccc3C)cc(C)n2)C1 ZINC000257214565 569276017 /nfs/dbraw/zinc/27/60/17/569276017.db2.gz CMMCBTLJWKOOBN-HHHXNRCGSA-N 1 2 432.612 5.257 40 0 IKABLO CC(C)Oc1cccc(C[N@@H+]2CCCC[C@H]2c2n[nH]cc2C(=O)N(C)Cc2ccccc2)c1 ZINC000257221224 569276152 /nfs/dbraw/zinc/27/61/52/569276152.db2.gz DOAXLPKTVJZDBR-VWLOTQADSA-N 1 2 446.595 5.196 40 0 IKABLO CC(C)Oc1cccc(C[N@H+]2CCCC[C@H]2c2n[nH]cc2C(=O)N(C)Cc2ccccc2)c1 ZINC000257221224 569276154 /nfs/dbraw/zinc/27/61/54/569276154.db2.gz DOAXLPKTVJZDBR-VWLOTQADSA-N 1 2 446.595 5.196 40 0 IKABLO CC(C)Oc1cccc(C[N@@H+]2CCCC[C@H]2c2[nH]ncc2C(=O)N(C)Cc2ccccc2)c1 ZINC000257221224 569276155 /nfs/dbraw/zinc/27/61/55/569276155.db2.gz DOAXLPKTVJZDBR-VWLOTQADSA-N 1 2 446.595 5.196 40 0 IKABLO CC(C)Oc1cccc(C[N@H+]2CCCC[C@H]2c2[nH]ncc2C(=O)N(C)Cc2ccccc2)c1 ZINC000257221224 569276156 /nfs/dbraw/zinc/27/61/56/569276156.db2.gz DOAXLPKTVJZDBR-VWLOTQADSA-N 1 2 446.595 5.196 40 0 IKABLO Cc1nn(C(C)C)c(C)c1C[N@@H+]1CCO[C@@H](c2cccc(Cc3ccccc3Cl)n2)C1 ZINC000257238353 569276740 /nfs/dbraw/zinc/27/67/40/569276740.db2.gz HKOVJAVJTLMMKD-RUZDIDTESA-N 1 2 439.003 5.294 40 0 IKABLO Cc1nn(C(C)C)c(C)c1C[N@H+]1CCO[C@@H](c2cccc(Cc3ccccc3Cl)n2)C1 ZINC000257238353 569276742 /nfs/dbraw/zinc/27/67/42/569276742.db2.gz HKOVJAVJTLMMKD-RUZDIDTESA-N 1 2 439.003 5.294 40 0 IKABLO Cc1cc(Nc2ccccn2)cc([C@H]2CN(Cc3nc4ccccc4n3C(C)C)CCO2)[nH+]1 ZINC000257265758 569277501 /nfs/dbraw/zinc/27/75/01/569277501.db2.gz MADJPVNCYIYNMA-XMMPIXPASA-N 1 2 442.567 5.033 40 0 IKABLO Cc1cnc(Nc2cc(C)nc([C@@H]3C[N@H+](Cc4ccc5ncccc5c4)CCO3)c2)s1 ZINC000257278333 569277762 /nfs/dbraw/zinc/27/77/62/569277762.db2.gz OBVPUFONIFSLMS-QHCPKHFHSA-N 1 2 431.565 5.020 40 0 IKABLO Cc1cnc(Nc2cc(C)nc([C@@H]3C[N@@H+](Cc4ccc5ncccc5c4)CCO3)c2)s1 ZINC000257278333 569277764 /nfs/dbraw/zinc/27/77/64/569277764.db2.gz OBVPUFONIFSLMS-QHCPKHFHSA-N 1 2 431.565 5.020 40 0 IKABLO Cc1cc(N2CCc3cc(Br)ccc3C2)nc(Nc2cccc(Cl)c2)[nH+]1 ZINC000328961441 569285026 /nfs/dbraw/zinc/28/50/26/569285026.db2.gz BCWCNXMJHNNKCM-UHFFFAOYSA-N 1 2 429.749 5.507 40 0 IKABLO CC(C)c1nc(N2CCc3ccc(OC(F)(F)F)cc3C2)cc(Nc2ccccc2)[nH+]1 ZINC000328966694 569285133 /nfs/dbraw/zinc/28/51/33/569285133.db2.gz COFGXEQLYDFQGO-UHFFFAOYSA-N 1 2 428.458 5.805 40 0 IKABLO CC(C)c1nc(Nc2ccccc2)cc(N2CCc3ccc(OC(F)(F)F)cc3C2)[nH+]1 ZINC000328966694 569285134 /nfs/dbraw/zinc/28/51/34/569285134.db2.gz COFGXEQLYDFQGO-UHFFFAOYSA-N 1 2 428.458 5.805 40 0 IKABLO Cc1cc(OC(F)(F)F)ccc1Nc1cc(-c2ccccc2)[nH+]c(N[C@@H](CO)C(C)C)n1 ZINC000328991943 569285225 /nfs/dbraw/zinc/28/52/25/569285225.db2.gz ITJLNWIKIKMBJT-FQEVSTJZSA-N 1 2 446.473 5.523 40 0 IKABLO CC[C@@H](C)Nc1nc(NCc2cccc(C)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328990939 569285233 /nfs/dbraw/zinc/28/52/33/569285233.db2.gz IQMUJQPWVGDJFC-MRXNPFEDSA-N 1 2 430.474 5.017 40 0 IKABLO FC(F)(F)Oc1cccc(-c2cc(NCc3cccs3)nc(NC3CCCCC3)[nH+]2)c1 ZINC000329043680 569285534 /nfs/dbraw/zinc/28/55/34/569285534.db2.gz STZSMYNKBJLOHN-UHFFFAOYSA-N 1 2 448.514 5.304 40 0 IKABLO Cc1ccc(Nc2cc(-c3ccccc3)[nH+]c(NC3CCCCC3)n2)cc1C(F)(F)F ZINC000329065031 569285571 /nfs/dbraw/zinc/28/55/71/569285571.db2.gz XNPCWWILDWHYAR-UHFFFAOYSA-N 1 2 426.486 5.803 40 0 IKABLO Cc1nc([C@@H]2CCCC[N@@H+]2Cc2ccccc2)nc2c1CCC(=O)N2CCc1ccccc1 ZINC000019743130 569328200 /nfs/dbraw/zinc/32/82/00/569328200.db2.gz GOUMBYQNGJIBLL-VWLOTQADSA-N 1 2 440.591 5.034 40 0 IKABLO Cc1nc([C@@H]2CCCC[N@H+]2Cc2ccccc2)nc2c1CCC(=O)N2CCc1ccccc1 ZINC000019743130 569328202 /nfs/dbraw/zinc/32/82/02/569328202.db2.gz GOUMBYQNGJIBLL-VWLOTQADSA-N 1 2 440.591 5.034 40 0 IKABLO COc1cc(C)ccc1C[N@@H+]1CCCC[C@H]1c1ncc(C(=O)Nc2ccc(F)cc2)c(C)n1 ZINC000019765109 569329079 /nfs/dbraw/zinc/32/90/79/569329079.db2.gz XVYAGNZWTPVULG-QHCPKHFHSA-N 1 2 448.542 5.221 40 0 IKABLO COc1cc(C)ccc1C[N@H+]1CCCC[C@H]1c1ncc(C(=O)Nc2ccc(F)cc2)c(C)n1 ZINC000019765109 569329081 /nfs/dbraw/zinc/32/90/81/569329081.db2.gz XVYAGNZWTPVULG-QHCPKHFHSA-N 1 2 448.542 5.221 40 0 IKABLO CNc1nc(Nc2ccc(C(F)(F)F)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329000045 569583469 /nfs/dbraw/zinc/58/34/69/569583469.db2.gz JYSTZPUBSBATOZ-UHFFFAOYSA-N 1 2 428.336 5.846 40 0 IKABLO Cc1ccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NC(C)(C)C)n2)cc1 ZINC000328977252 569584172 /nfs/dbraw/zinc/58/41/72/569584172.db2.gz FSSDNWUCAQWBFE-UHFFFAOYSA-N 1 2 430.474 6.173 40 0 IKABLO O=C(C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccccc1-c1ccccc1 ZINC000013561952 132349876 /nfs/dbraw/zinc/34/98/76/132349876.db2.gz QULXTAMCRHOTAU-UHFFFAOYSA-N 1 2 439.481 5.133 40 0 IKABLO O=C(N1CC[NH+](C/C=C/c2ccccc2)CC1)N1c2ccccc2Sc2ccccc21 ZINC000013717275 132354068 /nfs/dbraw/zinc/35/40/68/132354068.db2.gz LBRAIDWKTZNLNL-DHZHZOJOSA-N 1 2 427.573 5.740 40 0 IKABLO CC(C)(C)c1cc([C@@H](c2ccc(C(F)(F)F)cc2)[NH+]2CCOCC2)cc(C(C)(C)C)c1O ZINC000021674778 519004812 /nfs/dbraw/zinc/00/48/12/519004812.db2.gz UGSWVWKLNBPOND-JOCHJYFZSA-N 1 2 449.557 6.428 40 0 IKABLO CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc(Cl)c2)n2c3ccccc3[nH+]c2N1 ZINC000020969947 520804766 /nfs/dbraw/zinc/80/47/66/520804766.db2.gz FDIHJOXYGLMISI-QFIPXVFZSA-N 1 2 432.886 5.756 40 0 IKABLO CCOc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(F)cc2)cc1 ZINC000020970345 521051660 /nfs/dbraw/zinc/05/16/60/521051660.db2.gz CKWBORNGVKEYCK-DEOSSOPVSA-N 1 2 442.494 5.502 40 0 IKABLO CCOc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000020797337 521264876 /nfs/dbraw/zinc/26/48/76/521264876.db2.gz YBLSRDBOVOKOIR-VWLOTQADSA-N 1 2 438.531 5.671 40 0 IKABLO CC[C@H](Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1)C(=O)OC ZINC000016757871 522925071 /nfs/dbraw/zinc/92/50/71/522925071.db2.gz RURMAIDMVFLLSP-IBGZPJMESA-N 1 2 437.952 5.785 40 0 IKABLO COc1ccc(-c2csc(-n3c(C)[nH+]cc3NC(=O)c3c(F)cccc3Cl)n2)cc1 ZINC000041124358 523160060 /nfs/dbraw/zinc/16/00/60/523160060.db2.gz GYDVIWYHYCLDKL-UHFFFAOYSA-N 1 2 442.903 5.358 40 0 IKABLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(OC)cc2)cc1 ZINC000020970050 523969108 /nfs/dbraw/zinc/96/91/08/523969108.db2.gz ZTIBLFOUFUONBE-VWLOTQADSA-N 1 2 438.531 5.535 40 0 IKABLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(F)cc2)cc1 ZINC000020970080 523969651 /nfs/dbraw/zinc/96/96/51/523969651.db2.gz KKGLOEORPKATFD-DEOSSOPVSA-N 1 2 426.495 5.665 40 0 IKABLO CCc1ccc([C@H]2C(C(=O)Nc3cccc(Cl)c3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000020970401 524051809 /nfs/dbraw/zinc/05/18/09/524051809.db2.gz VLXWZWJJQZWFIW-DEOSSOPVSA-N 1 2 442.950 6.180 40 0 IKABLO COc1ccc(Cl)cc1C(=O)Nc1c[nH+]c(C)n1-c1nc(-c2cccs2)cs1 ZINC000035682740 524198621 /nfs/dbraw/zinc/19/86/21/524198621.db2.gz LWLRGBVFRMWCGT-UHFFFAOYSA-N 1 2 430.942 5.280 40 0 IKABLO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000020970261 524469166 /nfs/dbraw/zinc/46/91/66/524469166.db2.gz HDEVBYKWDVHYND-HSZRJFAPSA-N 1 2 444.922 5.626 40 0 IKABLO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(Cl)cc2)cc1 ZINC000020970265 524469452 /nfs/dbraw/zinc/46/94/52/524469452.db2.gz HDEVBYKWDVHYND-QHCPKHFHSA-N 1 2 444.922 5.626 40 0 IKABLO Cc1ccccc1CN1CC[NH+](CCO[C@@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000022588434 525144903 /nfs/dbraw/zinc/14/49/03/525144903.db2.gz VEVSKUJZSMGTMM-MHZLTWQESA-N 1 2 435.011 5.572 40 0 in-man IKABLO COc1ccc([C@H]2C(C(=O)Nc3cccc(Cl)c3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000020970409 525384405 /nfs/dbraw/zinc/38/44/05/525384405.db2.gz GCONFLOQGLHSPI-QHCPKHFHSA-N 1 2 444.922 5.626 40 0 IKABLO Cc1ccc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000020797387 525786629 /nfs/dbraw/zinc/78/66/29/525786629.db2.gz FZCARNRHOCBJTP-HSZRJFAPSA-N 1 2 428.923 5.926 40 0 IKABLO Fc1ccc(Cn2nnnc2[C@H](c2ccc(F)cc2)[N@@H+]2CCCC3(CCCCC3)C2)cc1 ZINC000012642001 526348171 /nfs/dbraw/zinc/34/81/71/526348171.db2.gz BHNDLKRYZBPIJU-QHCPKHFHSA-N 1 2 437.538 5.135 40 0 IKABLO Fc1ccc(Cn2nnnc2[C@H](c2ccc(F)cc2)[N@H+]2CCCC3(CCCCC3)C2)cc1 ZINC000012642001 526348174 /nfs/dbraw/zinc/34/81/74/526348174.db2.gz BHNDLKRYZBPIJU-QHCPKHFHSA-N 1 2 437.538 5.135 40 0 IKABLO O=C(CSCc1ccc(Cl)c(Cl)c1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000020484668 527023162 /nfs/dbraw/zinc/02/31/62/527023162.db2.gz XPQKSNCVDONXPZ-QPJJXVBHSA-N 1 2 435.420 5.084 40 0 IKABLO Cc1[nH+]c2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1 ZINC000012640290 527119142 /nfs/dbraw/zinc/11/91/42/527119142.db2.gz RDMZDLDUMBUELO-UHFFFAOYSA-N 1 2 445.529 5.743 40 0 IKABLO Cc1[nH+]cc(NC(=O)c2ccc(Br)cc2)n1-c1nc(-c2ccccc2)cs1 ZINC000035682906 527299988 /nfs/dbraw/zinc/29/99/88/527299988.db2.gz AEMCGUQCMZFAAG-UHFFFAOYSA-N 1 2 439.338 5.319 40 0 IKABLO CCOc1ccc(CC2=[NH+]CCc3cc(OC(C)C)c(OC(C)C)cc32)cc1OCC ZINC000000597672 555510721 /nfs/dbraw/zinc/51/07/21/555510721.db2.gz APMMVXSVJLZZRR-UHFFFAOYSA-N 1 2 425.569 5.646 40 0 in-man IKABLO Cc1ccc(SCc2ccc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)cc2)cc1 ZINC000408573304 555923266 /nfs/dbraw/zinc/92/32/66/555923266.db2.gz AWTWFAVOZJEOHK-VMPITWQZSA-N 1 2 442.628 5.759 40 0 IKABLO Cc1ccc(S[C@H](C)C=CN[NH+]=C2NN=C(c3ccccc3)[C@@H](c3ccccc3)N2)cc1 ZINC000005809040 556066655 /nfs/dbraw/zinc/06/66/55/556066655.db2.gz XVFLOSRILJBFTA-ACMHFNNGSA-N 1 2 441.604 5.188 40 0 IKABLO Cc1[nH]c2ccccc2c1C(=O)[C@H](c1ccccc1)[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000037100521 556440353 /nfs/dbraw/zinc/44/03/53/556440353.db2.gz YDDJPPMOIZOORL-SANMLTNESA-N 1 2 443.978 5.876 40 0 IKABLO Cc1[nH]c2ccccc2c1C(=O)[C@@H](c1ccccc1)[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000037100519 556440400 /nfs/dbraw/zinc/44/04/00/556440400.db2.gz YDDJPPMOIZOORL-AREMUKBSSA-N 1 2 443.978 5.876 40 0 IKABLO CC(=O)[C@H](C[NH+](CC(C)C)CC(C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O ZINC000031841582 556526854 /nfs/dbraw/zinc/52/68/54/556526854.db2.gz WLJJKQXSWXBIGG-UKILVPOCSA-N 1 2 449.591 5.450 40 0 IKABLO Cc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[N@@H+](C)C4)c(C)c1 ZINC000036622889 556533169 /nfs/dbraw/zinc/53/31/69/556533169.db2.gz AQLQCSFDNSMSQC-UHFFFAOYSA-N 1 2 447.629 5.344 40 0 IKABLO Cc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[N@H+](C)C4)c(C)c1 ZINC000036622889 556533172 /nfs/dbraw/zinc/53/31/72/556533172.db2.gz AQLQCSFDNSMSQC-UHFFFAOYSA-N 1 2 447.629 5.344 40 0 IKABLO CCOC(=O)C(C)(C)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccccc1OC ZINC000016757515 556639186 /nfs/dbraw/zinc/63/91/86/556639186.db2.gz IAXKAFLULCLIHK-UHFFFAOYSA-N 1 2 447.560 5.530 40 0 IKABLO Fc1cccc(CSc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)c1 ZINC000016757817 556639506 /nfs/dbraw/zinc/63/95/06/556639506.db2.gz PXJUPBWTXONTLB-UHFFFAOYSA-N 1 2 445.950 7.172 40 0 IKABLO CC[C@H](C)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 ZINC000016757971 556639727 /nfs/dbraw/zinc/63/97/27/556639727.db2.gz WIHPLQVNCKYQRM-HNNXBMFYSA-N 1 2 438.394 6.741 40 0 IKABLO Fc1cccc(Nc2cc(-c3cccnc3)nc([C@@H]3CCCC[N@@H+]3Cc3cccnc3)n2)c1 ZINC000019294054 556733502 /nfs/dbraw/zinc/73/35/02/556733502.db2.gz JCXMNAHJFUXSPY-DEOSSOPVSA-N 1 2 440.526 5.544 40 0 IKABLO Fc1cccc(Nc2cc(-c3cccnc3)nc([C@@H]3CCCC[N@H+]3Cc3cccnc3)n2)c1 ZINC000019294054 556733505 /nfs/dbraw/zinc/73/35/05/556733505.db2.gz JCXMNAHJFUXSPY-DEOSSOPVSA-N 1 2 440.526 5.544 40 0 IKABLO Fc1cccc(Nc2cc(-c3ccncc3)nc([C@H]3CCCC[N@@H+]3Cc3ccncc3)n2)c1 ZINC000019294060 556733741 /nfs/dbraw/zinc/73/37/41/556733741.db2.gz ULHKQGFUXOVFFO-XMMPIXPASA-N 1 2 440.526 5.544 40 0 IKABLO Fc1cccc(Nc2cc(-c3ccncc3)nc([C@H]3CCCC[N@H+]3Cc3ccncc3)n2)c1 ZINC000019294060 556733745 /nfs/dbraw/zinc/73/37/45/556733745.db2.gz ULHKQGFUXOVFFO-XMMPIXPASA-N 1 2 440.526 5.544 40 0 IKABLO Fc1cccc(Nc2noc3c2C[N@H+](Cc2cccc(OCc4ccccn4)c2)CC3)c1 ZINC000019402000 556753849 /nfs/dbraw/zinc/75/38/49/556753849.db2.gz WPWIYNIJGWSFDQ-UHFFFAOYSA-N 1 2 430.483 5.090 40 0 IKABLO Fc1cccc(Nc2noc3c2C[N@@H+](Cc2cccc(OCc4ccccn4)c2)CC3)c1 ZINC000019402000 556753852 /nfs/dbraw/zinc/75/38/52/556753852.db2.gz WPWIYNIJGWSFDQ-UHFFFAOYSA-N 1 2 430.483 5.090 40 0 IKABLO Cc1noc(C)c1COc1ccc(C[N@@H+]2CCc3onc(Nc4cccc(F)c4)c3C2)cc1 ZINC000019580918 556819270 /nfs/dbraw/zinc/81/92/70/556819270.db2.gz ZOCUYSLRULZIDU-UHFFFAOYSA-N 1 2 448.498 5.299 40 0 IKABLO Cc1noc(C)c1COc1ccc(C[N@H+]2CCc3onc(Nc4cccc(F)c4)c3C2)cc1 ZINC000019580918 556819272 /nfs/dbraw/zinc/81/92/72/556819272.db2.gz ZOCUYSLRULZIDU-UHFFFAOYSA-N 1 2 448.498 5.299 40 0 IKABLO COCc1ccc(C(=O)N2CCC[C@@H](c3[nH+]c(Nc4ccccc4)n4ccsc34)C2)cc1 ZINC000019594410 556830084 /nfs/dbraw/zinc/83/00/84/556830084.db2.gz AWQYPFYRLZCPRC-HXUWFJFHSA-N 1 2 446.576 5.306 40 0 IKABLO CC(C)NC(=O)c1sc2ccccc2c1[C@@H]1C[N@H+](Cc2ccnc3ccccc23)CCO1 ZINC000019696785 556853693 /nfs/dbraw/zinc/85/36/93/556853693.db2.gz UWJOUIUVXBZGRX-QFIPXVFZSA-N 1 2 445.588 5.161 40 0 IKABLO CC(C)NC(=O)c1sc2ccccc2c1[C@@H]1C[N@@H+](Cc2ccnc3ccccc23)CCO1 ZINC000019696785 556853697 /nfs/dbraw/zinc/85/36/97/556853697.db2.gz UWJOUIUVXBZGRX-QFIPXVFZSA-N 1 2 445.588 5.161 40 0 IKABLO C[NH+](C)c1ccc(-n2cccc2/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1 ZINC000409140512 556873534 /nfs/dbraw/zinc/87/35/34/556873534.db2.gz FDJMXHXTGRMUER-PTGBLXJZSA-N 1 2 431.561 5.212 40 0 IKABLO COc1c(C)cccc1C[N@@H+]1CCCC[C@H]1c1ncc(C(=O)Nc2ccc(F)cc2)c(C)n1 ZINC000019765056 556909709 /nfs/dbraw/zinc/90/97/09/556909709.db2.gz CYXROQIVXVZGIP-QHCPKHFHSA-N 1 2 448.542 5.221 40 0 IKABLO COc1c(C)cccc1C[N@H+]1CCCC[C@H]1c1ncc(C(=O)Nc2ccc(F)cc2)c(C)n1 ZINC000019765056 556909712 /nfs/dbraw/zinc/90/97/12/556909712.db2.gz CYXROQIVXVZGIP-QHCPKHFHSA-N 1 2 448.542 5.221 40 0 IKABLO Fc1cccc(Nc2noc3c2C[N@H+](Cc2ccc(OCc4ccccn4)cc2)CC3)c1 ZINC000072397230 556970026 /nfs/dbraw/zinc/97/00/26/556970026.db2.gz ZRRDUFXLMMBJNX-UHFFFAOYSA-N 1 2 430.483 5.090 40 0 IKABLO Fc1cccc(Nc2noc3c2C[N@@H+](Cc2ccc(OCc4ccccn4)cc2)CC3)c1 ZINC000072397230 556970028 /nfs/dbraw/zinc/97/00/28/556970028.db2.gz ZRRDUFXLMMBJNX-UHFFFAOYSA-N 1 2 430.483 5.090 40 0 IKABLO On1c2ccccc2c([C@@H](Nc2cccc[nH+]2)c2cccc(Cl)c2)c1-c1ccccc1 ZINC000020192851 556996636 /nfs/dbraw/zinc/99/66/36/556996636.db2.gz AWCHUXOBSHQALF-VWLOTQADSA-N 1 2 425.919 6.796 40 0 IKABLO On1c2ccccc2c([C@H](Nc2cccc[nH+]2)c2cccc(Cl)c2)c1-c1ccccc1 ZINC000020192853 556996682 /nfs/dbraw/zinc/99/66/82/556996682.db2.gz AWCHUXOBSHQALF-RUZDIDTESA-N 1 2 425.919 6.796 40 0 IKABLO O=C(COC(=O)C[NH+](Cc1ccccc1)Cc1ccccc1)Nc1cccc2ccccc21 ZINC000408673288 557096458 /nfs/dbraw/zinc/09/64/58/557096458.db2.gz ZOGWWYLGTDGHCD-UHFFFAOYSA-N 1 2 438.527 5.024 40 0 IKABLO COc1ccc(CN2CCC[N@H+](Cc3ccc(OC)cc3)C2c2cc(C)c(O)c(C)c2)cc1 ZINC000021085527 557133426 /nfs/dbraw/zinc/13/34/26/557133426.db2.gz DPZWOHKRKHLHNL-UHFFFAOYSA-N 1 2 446.591 5.433 40 0 IKABLO COc1ccc(CN2CCC[N@@H+](Cc3ccc(OC)cc3)C2c2cc(C)c(O)c(C)c2)cc1 ZINC000021085527 557133431 /nfs/dbraw/zinc/13/34/31/557133431.db2.gz DPZWOHKRKHLHNL-UHFFFAOYSA-N 1 2 446.591 5.433 40 0 IKABLO C[NH2+]S[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118928400 557406938 /nfs/dbraw/zinc/40/69/38/557406938.db2.gz HTHNWQMPMKADST-BTGNDISDSA-N 1 2 431.774 8.264 40 0 IKABLO C[NH+](C)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)cc1 ZINC000223107090 557432241 /nfs/dbraw/zinc/43/22/41/557432241.db2.gz DRBWDMMSPVUEHE-RPBOFIJWSA-N 1 2 445.636 5.244 40 0 IKABLO C[NH+](C)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)cc1 ZINC000223107140 557432284 /nfs/dbraw/zinc/43/22/84/557432284.db2.gz DRBWDMMSPVUEHE-LOSJGSFVSA-N 1 2 445.636 5.244 40 0 IKABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4OC)cc3n2)c(C)c1 ZINC000014272793 557432271 /nfs/dbraw/zinc/43/22/71/557432271.db2.gz DSBQELPHHRRZOX-UHFFFAOYSA-N 1 2 443.551 5.144 40 0 IKABLO Cc1[nH]c2ccccc2c1C(=O)[C@@H](c1ccccc1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000014608367 557448493 /nfs/dbraw/zinc/44/84/93/557448493.db2.gz JBVPBDFXJLNMSY-AREMUKBSSA-N 1 2 427.523 5.362 40 0 IKABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cc5ccccc5o4)cc3n2)cc1 ZINC000019629796 557506609 /nfs/dbraw/zinc/50/66/09/557506609.db2.gz DKPDCCSISVEVBM-UHFFFAOYSA-N 1 2 439.519 5.574 40 0 IKABLO C[NH+](C)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)cc1 ZINC000224175020 557570649 /nfs/dbraw/zinc/57/06/49/557570649.db2.gz YMHSGIJYGGMHQJ-LOSJGSFVSA-N 1 2 439.588 5.115 40 0 IKABLO C[NH+](C)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2)cc1 ZINC000224174913 557570691 /nfs/dbraw/zinc/57/06/91/557570691.db2.gz YMHSGIJYGGMHQJ-JWQCQUIFSA-N 1 2 439.588 5.115 40 0 IKABLO C[NH+](C)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2)cc1 ZINC000224174970 557570706 /nfs/dbraw/zinc/57/07/06/557570706.db2.gz YMHSGIJYGGMHQJ-RPBOFIJWSA-N 1 2 439.588 5.115 40 0 IKABLO Cc1cccc2[nH+]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)Nc4ccc(F)cc4)C=C3C)[nH]c21 ZINC000077262164 560046716 /nfs/dbraw/zinc/04/67/16/560046716.db2.gz XJSGQWSKNUFDPM-JTAQYXEDSA-N 1 2 448.586 6.229 40 0 biogenic,in-vitro IKABLO Cc1cccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)Nc4ccc(F)cc4)C=C3C)[nH+]c21 ZINC000077262164 560046717 /nfs/dbraw/zinc/04/67/17/560046717.db2.gz XJSGQWSKNUFDPM-JTAQYXEDSA-N 1 2 448.586 6.229 40 0 biogenic,in-vitro IKABLO Cc1ccc(-c2cs/c(=N\c3ccc(Cl)cc3)n2CCC[NH+]2CCOCC2)cc1 ZINC000015304114 568755013 /nfs/dbraw/zinc/75/50/13/568755013.db2.gz MJUHDBSXHJAFGL-BZZOAKBMSA-N 1 2 428.001 5.133 40 0 IKABLO O=C(Nc1ccccc1)N[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1 ZINC000015770324 568822327 /nfs/dbraw/zinc/82/23/27/568822327.db2.gz AFVCXVSQWXVMFN-UHFFFAOYSA-O 1 2 442.542 6.751 40 0 IKABLO Cc1cccnc1C[N@@H+]1CCC[C@@H]1c1csc(NC(=O)c2ccc(C(F)(F)F)cc2)n1 ZINC000585268782 568874478 /nfs/dbraw/zinc/87/44/78/568874478.db2.gz KPGAQQXGHSRHHP-LJQANCHMSA-N 1 2 446.498 5.455 40 0 IKABLO Cc1cccnc1C[N@H+]1CCC[C@@H]1c1csc(NC(=O)c2ccc(C(F)(F)F)cc2)n1 ZINC000585268782 568874480 /nfs/dbraw/zinc/87/44/80/568874480.db2.gz KPGAQQXGHSRHHP-LJQANCHMSA-N 1 2 446.498 5.455 40 0 IKABLO CCOc1ccc(C(=O)CN(c2ccc(Br)cc2)C2=[NH+]CCCCC2)cc1 ZINC000016768870 569161486 /nfs/dbraw/zinc/16/14/86/569161486.db2.gz JBNFVDURNTYNKZ-UHFFFAOYSA-N 1 2 429.358 5.510 40 0 IKABLO Cc1nn(C(C)C)c(C)c1C[N@@H+]1CCO[C@H](c2cc(Cc3ccccc3C)cc(C)n2)C1 ZINC000257214566 569276054 /nfs/dbraw/zinc/27/60/54/569276054.db2.gz CMMCBTLJWKOOBN-MHZLTWQESA-N 1 2 432.612 5.257 40 0 IKABLO Cc1nn(C(C)C)c(C)c1C[N@H+]1CCO[C@H](c2cc(Cc3ccccc3C)cc(C)n2)C1 ZINC000257214566 569276056 /nfs/dbraw/zinc/27/60/56/569276056.db2.gz CMMCBTLJWKOOBN-MHZLTWQESA-N 1 2 432.612 5.257 40 0 IKABLO Cc1[nH+]c2ccccn2c1CC(=O)N1CCC[C@]12CO[C@@H](c1cccc(F)c1)[C@H](C(C)C)C2 ZINC000257277495 569277783 /nfs/dbraw/zinc/27/77/83/569277783.db2.gz NYESEOKJNBQFLH-CAVYSCNFSA-N 1 2 449.570 5.119 40 0 IKABLO CNC(=O)c1sc2ccccc2c1[C@H]1C[N@H+](Cc2cn(C(C)C)c3ccccc23)CCO1 ZINC000257279403 569277793 /nfs/dbraw/zinc/27/77/93/569277793.db2.gz OGKAISZTLARMPF-JOCHJYFZSA-N 1 2 447.604 5.370 40 0 IKABLO CNC(=O)c1sc2ccccc2c1[C@H]1C[N@@H+](Cc2cn(C(C)C)c3ccccc23)CCO1 ZINC000257279403 569277795 /nfs/dbraw/zinc/27/77/95/569277795.db2.gz OGKAISZTLARMPF-JOCHJYFZSA-N 1 2 447.604 5.370 40 0 IKABLO CC(C)n1cc(C[N@@H+]2CCO[C@H](c3c4ccccc4sc3C(N)=O)C2)c2ccccc21 ZINC000257297228 569278346 /nfs/dbraw/zinc/27/83/46/569278346.db2.gz RGKSPXQHFLTNSB-NRFANRHFSA-N 1 2 433.577 5.109 40 0 IKABLO CC(C)n1cc(C[N@H+]2CCO[C@H](c3c4ccccc4sc3C(N)=O)C2)c2ccccc21 ZINC000257297228 569278347 /nfs/dbraw/zinc/27/83/47/569278347.db2.gz RGKSPXQHFLTNSB-NRFANRHFSA-N 1 2 433.577 5.109 40 0 IKABLO Cc1ccccc1CNc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NC2CCCC2)n1 ZINC000328960565 569285058 /nfs/dbraw/zinc/28/50/58/569285058.db2.gz AZDKVCVJHJPNBW-UHFFFAOYSA-N 1 2 442.485 5.161 40 0 IKABLO CC[C@@H](C)Nc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(-c2ccccc2)[nH+]1 ZINC000328967289 569285117 /nfs/dbraw/zinc/28/51/17/569285117.db2.gz CTFJNUKPEUNMQB-CYBMUJFWSA-N 1 2 436.865 5.493 40 0 IKABLO CC[C@H](C)Nc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(-c2ccccc2)[nH+]1 ZINC000328967290 569285137 /nfs/dbraw/zinc/28/51/37/569285137.db2.gz CTFJNUKPEUNMQB-ZDUSSCGKSA-N 1 2 436.865 5.493 40 0 IKABLO FC(F)(F)c1ccc(Nc2cc(C3CC3)[nH+]c(NC3CCCCC3)n2)c(C(F)(F)F)c1 ZINC000328965688 569285168 /nfs/dbraw/zinc/28/51/68/569285168.db2.gz CFGBCROGVDMKJL-UHFFFAOYSA-N 1 2 444.423 5.724 40 0 IKABLO Cc1ccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NC3CCCC3)n2)cc1 ZINC000329007614 569285460 /nfs/dbraw/zinc/28/54/60/569285460.db2.gz LLQXGFVNPDMIDH-UHFFFAOYSA-N 1 2 442.485 5.161 40 0 IKABLO Fc1ccc(Nc2cc(-c3ccccc3)[nH+]c(NC3CCCCC3)n2)c(Br)c1 ZINC000329069996 569285651 /nfs/dbraw/zinc/28/56/51/569285651.db2.gz ZCFCUAKTCVVTLJ-UHFFFAOYSA-N 1 2 441.348 5.377 40 0 IKABLO FC(F)(F)Oc1ccc(Nc2cc(-c3ccccc3)[nH+]c(NC3CCCC3)n2)cc1Cl ZINC000329067681 569285675 /nfs/dbraw/zinc/28/56/75/569285675.db2.gz YKCZOJUHEHMLOF-UHFFFAOYSA-N 1 2 448.876 5.638 40 0 IKABLO CCNc1nc(Nc2cccc(C(F)(F)F)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329072545 569285684 /nfs/dbraw/zinc/28/56/84/569285684.db2.gz ZZJMUNFYICOJCJ-UHFFFAOYSA-N 1 2 442.363 5.080 40 0 IKABLO Cc1nc([C@H]2CCCC[N@@H+]2Cc2ccc(F)cc2)nc2c1CCC(=O)N2Cc1ccccc1 ZINC000019703733 569327349 /nfs/dbraw/zinc/32/73/49/569327349.db2.gz NFIUWGSJXKLXQO-XMMPIXPASA-N 1 2 444.554 5.131 40 0 IKABLO Cc1nc([C@H]2CCCC[N@H+]2Cc2ccc(F)cc2)nc2c1CCC(=O)N2Cc1ccccc1 ZINC000019703733 569327351 /nfs/dbraw/zinc/32/73/51/569327351.db2.gz NFIUWGSJXKLXQO-XMMPIXPASA-N 1 2 444.554 5.131 40 0 IKABLO CC(C)(C)Nc1nc(Nc2ccccc2I)cc(-c2ccccc2)[nH+]1 ZINC000329047740 569582976 /nfs/dbraw/zinc/58/29/76/569582976.db2.gz UHCFNAGKYSGEAF-UHFFFAOYSA-N 1 2 444.320 5.702 40 0 IKABLO CC(C)(C)Nc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(-c2ccccc2)[nH+]1 ZINC000329065509 569582978 /nfs/dbraw/zinc/58/29/78/569582978.db2.gz XSNUZOROJZBALV-UHFFFAOYSA-N 1 2 436.865 6.650 40 0 IKABLO CC(C)[C@@H](CO)Nc1nc(Nc2cccc(SC(F)(F)F)c2)cc(-c2ccccc2)[nH+]1 ZINC000328979554 569583306 /nfs/dbraw/zinc/58/33/06/569583306.db2.gz GGAPCARBTPGNDO-LJQANCHMSA-N 1 2 448.514 5.928 40 0 IKABLO Cc1ccc(Nc2cc(-c3ccccc3)[nH+]c(N[C@H](CO)C(C)C)n2)cc1C(F)(F)F ZINC000328984939 569584276 /nfs/dbraw/zinc/58/42/76/569584276.db2.gz HQYCPFPPIMDXKZ-HXUWFJFHSA-N 1 2 430.474 5.643 40 0 IKABLO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(O)cc2)n2c3ccccc3[nH+]c2N1 ZINC000020797435 520802667 /nfs/dbraw/zinc/80/26/67/520802667.db2.gz PHLGLYCVBPGKGN-QFIPXVFZSA-N 1 2 430.895 5.323 40 0 IKABLO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)n2c3ccccc3[nH+]c2N1 ZINC000020797439 520803404 /nfs/dbraw/zinc/80/34/04/520803404.db2.gz XZGKXMRTSYUXER-JOCHJYFZSA-N 1 2 449.341 6.271 40 0 IKABLO CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)n2c3ccccc3[nH+]c2N1 ZINC000020797302 520808920 /nfs/dbraw/zinc/80/89/20/520808920.db2.gz OADPSGRYRQBULV-JOCHJYFZSA-N 1 2 449.341 6.271 40 0 IKABLO CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2Cl)n2c3ccccc3[nH+]c2N1 ZINC000020797306 520808962 /nfs/dbraw/zinc/80/89/62/520808962.db2.gz OADPSGRYRQBULV-QFIPXVFZSA-N 1 2 449.341 6.271 40 0 IKABLO CC1=C(C(=O)Nc2ccccc2Cl)[C@@H](c2ccc(F)cc2)n2c3ccccc3[nH+]c2N1 ZINC000021005506 520810814 /nfs/dbraw/zinc/81/08/14/520810814.db2.gz VFHFZQSONCNLDH-JOCHJYFZSA-N 1 2 432.886 5.756 40 0 IKABLO CC1=C(C(=O)Nc2ccccc2Cl)[C@H](c2cccc(O)c2)n2c3ccccc3[nH+]c2N1 ZINC000021005496 520811621 /nfs/dbraw/zinc/81/16/21/520811621.db2.gz OKLLRPVCFSKTAI-QFIPXVFZSA-N 1 2 430.895 5.323 40 0 IKABLO CCOc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(F)cc2)cc1 ZINC000020970341 521052320 /nfs/dbraw/zinc/05/23/20/521052320.db2.gz CKWBORNGVKEYCK-XMMPIXPASA-N 1 2 442.494 5.502 40 0 IKABLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cccc(Cl)c2)cc1 ZINC000020970102 523968975 /nfs/dbraw/zinc/96/89/75/523968975.db2.gz DNMHBFVQWCCUMV-DEOSSOPVSA-N 1 2 442.950 6.180 40 0 IKABLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cccc(F)c2)cc1 ZINC000020970091 523968993 /nfs/dbraw/zinc/96/89/93/523968993.db2.gz RMIYOSNUHQFGTM-XMMPIXPASA-N 1 2 426.495 5.665 40 0 IKABLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cccc(OC)c2)cc1 ZINC000020970122 523969116 /nfs/dbraw/zinc/96/91/16/523969116.db2.gz IRXZUKGGKYUNLF-RUZDIDTESA-N 1 2 438.531 5.535 40 0 IKABLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(OC)cc2)cc1 ZINC000020970045 523969211 /nfs/dbraw/zinc/96/92/11/523969211.db2.gz ZTIBLFOUFUONBE-RUZDIDTESA-N 1 2 438.531 5.535 40 0 IKABLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cccc(F)c2)cc1 ZINC000020970093 523969266 /nfs/dbraw/zinc/96/92/66/523969266.db2.gz RMIYOSNUHQFGTM-DEOSSOPVSA-N 1 2 426.495 5.665 40 0 IKABLO COc1ccccc1[C@H]1C(C(=O)Nc2ccc(Cl)cc2)=C(C)Nc2[nH+]c3ccccc3n21 ZINC000020797504 524801634 /nfs/dbraw/zinc/80/16/34/524801634.db2.gz LANZYIPLNKIIJO-QHCPKHFHSA-N 1 2 444.922 5.626 40 0 IKABLO Cc1cccc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000020797452 524840273 /nfs/dbraw/zinc/84/02/73/524840273.db2.gz QPDKFIGDPWKYMW-HSZRJFAPSA-N 1 2 428.923 5.926 40 0 IKABLO Cc1cccc([C@H]2C(C(=O)Nc3cccc(Cl)c3)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000020970433 524885132 /nfs/dbraw/zinc/88/51/32/524885132.db2.gz IQPXAYLMJNWCGU-QHCPKHFHSA-N 1 2 428.923 5.926 40 0 IKABLO Cc1cccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000020797456 524885269 /nfs/dbraw/zinc/88/52/69/524885269.db2.gz QPDKFIGDPWKYMW-QHCPKHFHSA-N 1 2 428.923 5.926 40 0 IKABLO C[C@H]1C[C@H](C)C[NH+]([C@H](c2sc3nc(-c4ccco4)nn3c2O)c2ccccc2Cl)C1 ZINC000022851858 524887580 /nfs/dbraw/zinc/88/75/80/524887580.db2.gz NSDJYQKFIXYEHY-DEYYWGMASA-N 1 2 442.972 5.477 40 0 IKABLO COc1ccc([C@@H]2C(C(=O)Nc3ccccc3Cl)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000021005509 525215856 /nfs/dbraw/zinc/21/58/56/525215856.db2.gz VKGFYMJPVWSULX-HSZRJFAPSA-N 1 2 444.922 5.626 40 0 IKABLO Fc1ccc(Cn2nnnc2[C@@H](c2ccc(F)cc2)[N@@H+]2CCCC3(CCCCC3)C2)cc1 ZINC000012642005 526347755 /nfs/dbraw/zinc/34/77/55/526347755.db2.gz BHNDLKRYZBPIJU-HSZRJFAPSA-N 1 2 437.538 5.135 40 0 IKABLO Fc1ccc(Cn2nnnc2[C@@H](c2ccc(F)cc2)[N@H+]2CCCC3(CCCCC3)C2)cc1 ZINC000012642005 526347759 /nfs/dbraw/zinc/34/77/59/526347759.db2.gz BHNDLKRYZBPIJU-HSZRJFAPSA-N 1 2 437.538 5.135 40 0 IKABLO Cc1[nH+]cc(NC(=O)c2ccccc2C(F)(F)F)n1-c1nc(-c2cccs2)cs1 ZINC000035682736 527301345 /nfs/dbraw/zinc/30/13/45/527301345.db2.gz RRDBLCKJOZFNBH-UHFFFAOYSA-N 1 2 434.468 5.637 40 0 IKABLO c1cn(Cc2ccccc2)c(CSCCSCc2[nH+]ccn2Cc2ccccc2)n1 ZINC000013212112 556498964 /nfs/dbraw/zinc/49/89/64/556498964.db2.gz ZWFVMNRESYMWKO-UHFFFAOYSA-N 1 2 434.634 5.343 40 0 IKABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)c1ccc(CSc2ccc(Cl)cc2)cc1 ZINC000030874003 556514094 /nfs/dbraw/zinc/51/40/94/556514094.db2.gz DLQCHFVMLYSFOS-UHFFFAOYSA-N 1 2 433.964 5.748 40 0 IKABLO C[C@@H]1C(=O)[C@@H](C)[C@@H](c2cccc(Br)c2)[NH2+][C@@H]1c1cccc(Br)c1 ZINC000036075333 556592639 /nfs/dbraw/zinc/59/26/39/556592639.db2.gz QLAGUGWBFPPFDV-BMEPFDOTSA-N 1 2 437.175 5.439 40 0 IKABLO FC(F)(F)c1cc(SCc2cn3cc(Cl)ccc3[nH+]2)nc2cc3c(cc21)OCO3 ZINC000016448858 556608975 /nfs/dbraw/zinc/60/89/75/556608975.db2.gz AQZOSYAELOEFQL-UHFFFAOYSA-N 1 2 437.830 5.576 40 0 IKABLO Cc1ccc(S[C@@H](C)C=CN[NH+]=C2NN=C(c3ccccc3)[C@@H](c3ccccc3)N2)cc1 ZINC000038208455 556612369 /nfs/dbraw/zinc/61/23/69/556612369.db2.gz XVFLOSRILJBFTA-WTYGBKJTSA-N 1 2 441.604 5.188 40 0 IKABLO CCOC(=O)C(C)(C)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(C)c1 ZINC000016757729 556639459 /nfs/dbraw/zinc/63/94/59/556639459.db2.gz QXQXWOSLTCBVBO-UHFFFAOYSA-N 1 2 431.561 5.830 40 0 IKABLO CCOC(=O)[C@@H](C)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1 ZINC000016757746 556639488 /nfs/dbraw/zinc/63/94/88/556639488.db2.gz XPAKSDVBLIBQTH-OAHLLOKOSA-N 1 2 437.952 5.785 40 0 IKABLO CCOC(=O)[C@@H](CC)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(C)c1 ZINC000016757688 556639546 /nfs/dbraw/zinc/63/95/46/556639546.db2.gz LLIVPKUCYNONHY-OAQYLSRUSA-N 1 2 431.561 5.830 40 0 IKABLO CC[C@@H](Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1)C(=O)OC ZINC000016757770 556639593 /nfs/dbraw/zinc/63/95/93/556639593.db2.gz GOPSBTPMLPIPHA-LJQANCHMSA-N 1 2 437.952 5.785 40 0 IKABLO Cc1ccc(CSc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)cc1 ZINC000016757806 556639605 /nfs/dbraw/zinc/63/96/05/556639605.db2.gz SKRFOSGEFSMRLT-UHFFFAOYSA-N 1 2 441.987 7.342 40 0 IKABLO Cc1ccccc1CSc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1 ZINC000016757790 556639648 /nfs/dbraw/zinc/63/96/48/556639648.db2.gz AIQQTZPDRZQYSY-UHFFFAOYSA-N 1 2 441.987 7.342 40 0 IKABLO COC(=O)[C@H](C)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1 ZINC000016758035 556639784 /nfs/dbraw/zinc/63/97/84/556639784.db2.gz XZRSHTYDGYAYJM-HNNXBMFYSA-N 1 2 437.952 5.703 40 0 IKABLO CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccc(Cn4cc[nH+]c4)cc3)c2)cc1 ZINC000044938939 556683332 /nfs/dbraw/zinc/68/33/32/556683332.db2.gz RDFSLODSWUFOBS-UHFFFAOYSA-N 1 2 437.543 5.712 40 0 IKABLO Cc1csc2c([C@H]3CCN(C(=O)c4[nH]c5ccc(F)cc5c4C)C3)[nH+]c(C3CCC3)n12 ZINC000019240502 556726192 /nfs/dbraw/zinc/72/61/92/556726192.db2.gz LUCRRSDZRZOQLE-INIZCTEOSA-N 1 2 436.556 5.530 40 0 IKABLO Fc1cccc(Nc2noc3c2C[N@H+](Cc2cccc(OCc4cccnc4)c2)CC3)c1 ZINC000019330989 556736922 /nfs/dbraw/zinc/73/69/22/556736922.db2.gz GSIALHFRINTAFX-UHFFFAOYSA-N 1 2 430.483 5.090 40 0 IKABLO Fc1cccc(Nc2noc3c2C[N@@H+](Cc2cccc(OCc4cccnc4)c2)CC3)c1 ZINC000019330989 556736926 /nfs/dbraw/zinc/73/69/26/556736926.db2.gz GSIALHFRINTAFX-UHFFFAOYSA-N 1 2 430.483 5.090 40 0 IKABLO Fc1cccc(Nc2cc(-c3cccnc3)nc([C@@H]3CCCC[N@@H+]3Cc3ccccn3)n2)c1 ZINC000019401731 556753819 /nfs/dbraw/zinc/75/38/19/556753819.db2.gz GSXDVKOVIKTBSD-DEOSSOPVSA-N 1 2 440.526 5.544 40 0 IKABLO Fc1cccc(Nc2cc(-c3cccnc3)nc([C@@H]3CCCC[N@H+]3Cc3ccccn3)n2)c1 ZINC000019401731 556753823 /nfs/dbraw/zinc/75/38/23/556753823.db2.gz GSXDVKOVIKTBSD-DEOSSOPVSA-N 1 2 440.526 5.544 40 0 IKABLO C[C@H](c1ccncc1)[N@@H+]1CCC[C@@H]1c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000019459697 556767054 /nfs/dbraw/zinc/76/70/54/556767054.db2.gz JYNCIIWGLXPXPJ-RDTXWAMCSA-N 1 2 443.498 5.770 40 0 IKABLO C[C@H](c1ccncc1)[N@H+]1CCC[C@@H]1c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000019459697 556767057 /nfs/dbraw/zinc/76/70/57/556767057.db2.gz JYNCIIWGLXPXPJ-RDTXWAMCSA-N 1 2 443.498 5.770 40 0 IKABLO CC(C)n1c2ccccc2[nH+]c1N1CCN(C(=O)c2sc3ccccc3c2Cl)CC1 ZINC000001370995 556783795 /nfs/dbraw/zinc/78/37/95/556783795.db2.gz ORURRERTFVAAIA-UHFFFAOYSA-N 1 2 438.984 5.448 40 0 IKABLO Cc1cc(Oc2ccc(N(C)C)cc2)cc([C@@H]2CCCN(C(=O)c3cc(C4CC4)on3)C2)[nH+]1 ZINC000019570221 556810141 /nfs/dbraw/zinc/81/01/41/556810141.db2.gz MHRZWIRKIZLSMH-LJQANCHMSA-N 1 2 446.551 5.134 40 0 IKABLO COc1ccc(C[N@H+](Cc2cccnc2)Cc2ccccc2F)cc1Cn1nc(C)cc1C ZINC000019574392 556814426 /nfs/dbraw/zinc/81/44/26/556814426.db2.gz IZZNQYOWSYMYHD-UHFFFAOYSA-N 1 2 444.554 5.293 40 0 IKABLO COc1ccc(C[N@@H+](Cc2cccnc2)Cc2ccccc2F)cc1Cn1nc(C)cc1C ZINC000019574392 556814428 /nfs/dbraw/zinc/81/44/28/556814428.db2.gz IZZNQYOWSYMYHD-UHFFFAOYSA-N 1 2 444.554 5.293 40 0 IKABLO CC(C)NC(=O)c1sc2ccccc2c1[C@H]1C[N@H+](Cc2ccnc3ccccc23)CCO1 ZINC000019696786 556853801 /nfs/dbraw/zinc/85/38/01/556853801.db2.gz UWJOUIUVXBZGRX-JOCHJYFZSA-N 1 2 445.588 5.161 40 0 IKABLO CC(C)NC(=O)c1sc2ccccc2c1[C@H]1C[N@@H+](Cc2ccnc3ccccc23)CCO1 ZINC000019696786 556853804 /nfs/dbraw/zinc/85/38/04/556853804.db2.gz UWJOUIUVXBZGRX-JOCHJYFZSA-N 1 2 445.588 5.161 40 0 IKABLO CC(C)NC(=O)c1sc2ccccc2c1[C@H]1C[N@H+](Cc2ccc3ncccc3c2)CCO1 ZINC000019697685 556855270 /nfs/dbraw/zinc/85/52/70/556855270.db2.gz ZCIQFQWSQRMYKS-JOCHJYFZSA-N 1 2 445.588 5.161 40 0 IKABLO CC(C)NC(=O)c1sc2ccccc2c1[C@H]1C[N@@H+](Cc2ccc3ncccc3c2)CCO1 ZINC000019697685 556855272 /nfs/dbraw/zinc/85/52/72/556855272.db2.gz ZCIQFQWSQRMYKS-JOCHJYFZSA-N 1 2 445.588 5.161 40 0 IKABLO Cc1c(Cl)cccc1NC(=O)c1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1 ZINC000408860679 556872452 /nfs/dbraw/zinc/87/24/52/556872452.db2.gz BOPJYFHVCRNAPX-UHFFFAOYSA-N 1 2 433.983 5.219 40 0 IKABLO Cc1cc(Cl)ccc1NC(=O)c1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1 ZINC000408863007 556872740 /nfs/dbraw/zinc/87/27/40/556872740.db2.gz KFQOELCNRWQUJE-UHFFFAOYSA-N 1 2 433.983 5.219 40 0 IKABLO c1csc(-c2cc(-c3nn4c(C[NH+]5CCCCCC5)nnc4s3)c3ccccc3n2)c1 ZINC000071260621 556879843 /nfs/dbraw/zinc/87/98/43/556879843.db2.gz BZQMTTPFFLJNNE-UHFFFAOYSA-N 1 2 446.605 5.506 40 0 IKABLO Cc1nc([C@H]2CCC[N@H+]2Cc2cn(C(C)C)c3cc(F)ccc23)ncc1C(=O)N1CCCC1 ZINC000072345436 556917007 /nfs/dbraw/zinc/91/70/07/556917007.db2.gz DZOMUALWVSLHIB-HSZRJFAPSA-N 1 2 449.574 5.033 40 0 IKABLO Cc1nc([C@H]2CCC[N@@H+]2Cc2cn(C(C)C)c3cc(F)ccc23)ncc1C(=O)N1CCCC1 ZINC000072345436 556917010 /nfs/dbraw/zinc/91/70/10/556917010.db2.gz DZOMUALWVSLHIB-HSZRJFAPSA-N 1 2 449.574 5.033 40 0 IKABLO Cc1nc2ccc(C(=O)N3CCC[C@@H](c4ccc(Nc5[nH+]cccc5C)cn4)C3)cc2s1 ZINC000072353374 556926188 /nfs/dbraw/zinc/92/61/88/556926188.db2.gz ZXPIMAQPJPSEMV-LJQANCHMSA-N 1 2 443.576 5.467 40 0 IKABLO Cc1cccc(Nc2ccc([C@H]3CCCN(C(=O)CCc4c[nH]c5ccccc45)C3)nc2)[nH+]1 ZINC000072353395 556926497 /nfs/dbraw/zinc/92/64/97/556926497.db2.gz DBLOTUGGEVHQKG-NRFANRHFSA-N 1 2 439.563 5.349 40 0 IKABLO Cc1csc(Nc2cccc([C@H]3CCC[N@H+]3Cc3nc4ccccc4n3C(C)C)n2)n1 ZINC000072375392 556951017 /nfs/dbraw/zinc/95/10/17/556951017.db2.gz POGSDWXKBFUSOB-HXUWFJFHSA-N 1 2 432.597 5.858 40 0 IKABLO Cc1csc(Nc2cccc([C@H]3CCC[N@@H+]3Cc3nc4ccccc4n3C(C)C)n2)n1 ZINC000072375392 556951020 /nfs/dbraw/zinc/95/10/20/556951020.db2.gz POGSDWXKBFUSOB-HXUWFJFHSA-N 1 2 432.597 5.858 40 0 IKABLO Fc1cccc(Nc2cc(-c3ccncc3)nc([C@@H]3CCCC[N@@H+]3Cc3cccnc3)n2)c1 ZINC000072391343 556962035 /nfs/dbraw/zinc/96/20/35/556962035.db2.gz JIXFOSGEDHHUMR-DEOSSOPVSA-N 1 2 440.526 5.544 40 0 IKABLO Fc1cccc(Nc2cc(-c3ccncc3)nc([C@@H]3CCCC[N@H+]3Cc3cccnc3)n2)c1 ZINC000072391343 556962039 /nfs/dbraw/zinc/96/20/39/556962039.db2.gz JIXFOSGEDHHUMR-DEOSSOPVSA-N 1 2 440.526 5.544 40 0 IKABLO CN1CC[NH+]([C@@H](c2c3ccccc3n(O)c2-c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000020192835 556996704 /nfs/dbraw/zinc/99/67/04/556996704.db2.gz HFAIOBHVXRQEGX-RUZDIDTESA-N 1 2 431.967 5.536 40 0 IKABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)Cc4ccccc4)cc3n2)c(C)c1 ZINC000006569909 557155965 /nfs/dbraw/zinc/15/59/65/557155965.db2.gz WBGQVVOFOFGMNT-UHFFFAOYSA-N 1 2 427.552 5.065 40 0 IKABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C)c(C)c4)cc3n2)cc1 ZINC000006630111 557156677 /nfs/dbraw/zinc/15/66/77/557156677.db2.gz GYCXQRSRKZRSHL-UHFFFAOYSA-N 1 2 427.552 5.444 40 0 IKABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc5ccccc5c4)cc3n2)cc1 ZINC000022528777 557225103 /nfs/dbraw/zinc/22/51/03/557225103.db2.gz KNVBLUSQKZRBCZ-UHFFFAOYSA-N 1 2 449.558 5.981 40 0 IKABLO Cc1ccc([C@@H](c2nnnn2Cc2ccccc2)[N@H+]2CC=C(c3ccc(F)cc3)CC2)cc1 ZINC000057613828 557255006 /nfs/dbraw/zinc/25/50/06/557255006.db2.gz YZGNFPYAFSQLJZ-SANMLTNESA-N 1 2 439.538 5.048 40 0 IKABLO Cc1ccc([C@@H](c2nnnn2Cc2ccccc2)[N@@H+]2CC=C(c3ccc(F)cc3)CC2)cc1 ZINC000057613828 557255010 /nfs/dbraw/zinc/25/50/10/557255010.db2.gz YZGNFPYAFSQLJZ-SANMLTNESA-N 1 2 439.538 5.048 40 0 IKABLO Cc1ccc([NH+]2CCC(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)CC2)cc1 ZINC000219855499 557270326 /nfs/dbraw/zinc/27/03/26/557270326.db2.gz BIIMLHPPPIYWAX-NRFANRHFSA-N 1 2 441.575 5.341 40 0 IKABLO c1csc([C@@H](c2nnnn2CCc2ccccc2)[NH+]2CCC(Cc3ccccc3)CC2)c1 ZINC000013511614 557332258 /nfs/dbraw/zinc/33/22/58/557332258.db2.gz LNXTVSGBJMSVMW-VWLOTQADSA-N 1 2 443.620 5.021 40 0 IKABLO CC(C)(C)c1ccc(C(=O)c2c(NC(=O)C[NH+]3CCCCC3)sc3c2CCCC3)cc1 ZINC000013511924 557332590 /nfs/dbraw/zinc/33/25/90/557332590.db2.gz LFWCYGPBUIECIZ-UHFFFAOYSA-N 1 2 438.637 5.580 40 0 IKABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1C(C)(C)CC)c1cccc(C(F)(F)F)c1 ZINC000013561784 557352309 /nfs/dbraw/zinc/35/23/09/557352309.db2.gz WNNHILSXFPQIEJ-HXUWFJFHSA-N 1 2 431.506 5.449 40 0 IKABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1C(C)(C)CC)c1cccc(C(F)(F)F)c1 ZINC000013561784 557352311 /nfs/dbraw/zinc/35/23/11/557352311.db2.gz WNNHILSXFPQIEJ-HXUWFJFHSA-N 1 2 431.506 5.449 40 0 IKABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1C(C)(C)CC)c1cccc(C(F)(F)F)c1 ZINC000013561783 557352439 /nfs/dbraw/zinc/35/24/39/557352439.db2.gz WNNHILSXFPQIEJ-FQEVSTJZSA-N 1 2 431.506 5.449 40 0 IKABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1C(C)(C)CC)c1cccc(C(F)(F)F)c1 ZINC000013561783 557352440 /nfs/dbraw/zinc/35/24/40/557352440.db2.gz WNNHILSXFPQIEJ-FQEVSTJZSA-N 1 2 431.506 5.449 40 0 IKABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C)c(C)c4)cc3n2)c(C)c1 ZINC000014272804 557432308 /nfs/dbraw/zinc/43/23/08/557432308.db2.gz VMNYCZYYTDYYCL-UHFFFAOYSA-N 1 2 441.579 5.753 40 0 IKABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(Cl)c4)cc3n2)cc1 ZINC000017098696 557481584 /nfs/dbraw/zinc/48/15/84/557481584.db2.gz SFRFZFQVHWZFEI-UHFFFAOYSA-N 1 2 433.943 5.481 40 0 IKABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Cl)cc4)cc3n2)cc1 ZINC000017098698 557481591 /nfs/dbraw/zinc/48/15/91/557481591.db2.gz IGTYLWFQSNYBFB-UHFFFAOYSA-N 1 2 433.943 5.481 40 0 IKABLO Fc1ccc(NC(=S)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000019633900 557502472 /nfs/dbraw/zinc/50/24/72/557502472.db2.gz UQLFIRMOLDKFLA-UHFFFAOYSA-N 1 2 441.522 5.208 40 0 IKABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C)c(Cl)c4)cc3n2)cc1 ZINC000019646737 557505115 /nfs/dbraw/zinc/50/51/15/557505115.db2.gz BBRBZAFUSNUGKU-UHFFFAOYSA-N 1 2 447.970 5.789 40 0 IKABLO Cc1cccnc1C[N@@H+]1CCC[C@@H]1c1csc(NC(=O)c2ccc(C(C)(C)C)cc2)n1 ZINC000585268808 568874464 /nfs/dbraw/zinc/87/44/64/568874464.db2.gz YGSIPSPUDNMPPU-JOCHJYFZSA-N 1 2 434.609 5.733 40 0 IKABLO Cc1cccnc1C[N@H+]1CCC[C@@H]1c1csc(NC(=O)c2ccc(C(C)(C)C)cc2)n1 ZINC000585268808 568874465 /nfs/dbraw/zinc/87/44/65/568874465.db2.gz YGSIPSPUDNMPPU-JOCHJYFZSA-N 1 2 434.609 5.733 40 0 IKABLO Cc1cccnc1C[N@@H+]1CCC[C@H]1c1csc(NC(=O)c2ccc(C(F)(F)F)cc2)n1 ZINC000585268781 568874523 /nfs/dbraw/zinc/87/45/23/568874523.db2.gz KPGAQQXGHSRHHP-IBGZPJMESA-N 1 2 446.498 5.455 40 0 IKABLO Cc1cccnc1C[N@H+]1CCC[C@H]1c1csc(NC(=O)c2ccc(C(F)(F)F)cc2)n1 ZINC000585268781 568874525 /nfs/dbraw/zinc/87/45/25/568874525.db2.gz KPGAQQXGHSRHHP-IBGZPJMESA-N 1 2 446.498 5.455 40 0 IKABLO CCc1cc([C@H](c2ccc(C(C)C)cc2)[NH+]2CCOCC2)c(NC(=O)c2ccccc2)s1 ZINC000001298752 568897528 /nfs/dbraw/zinc/89/75/28/568897528.db2.gz NBFMOKSIUCKOKI-VWLOTQADSA-N 1 2 448.632 6.108 40 0 IKABLO O=C(CN(c1cccc(C(F)(F)F)c1)C1=[NH+]CCCCC1)c1ccc(OC(F)F)cc1 ZINC000016768551 569161484 /nfs/dbraw/zinc/16/14/84/569161484.db2.gz SBSWXKDEGSQEDU-UHFFFAOYSA-N 1 2 440.412 5.969 40 0 IKABLO O=C(Nc1ccc2ccccc2c1)c1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1 ZINC000020241809 569241260 /nfs/dbraw/zinc/24/12/60/569241260.db2.gz HLDRAECNZAJJBR-UHFFFAOYSA-N 1 2 435.571 5.410 40 0 IKABLO Cc1nc(Nc2cccc([C@@H]3C[N@H+](Cc4ccc5ncccc5c4)CCO3)n2)sc1C ZINC000257249428 569277053 /nfs/dbraw/zinc/27/70/53/569277053.db2.gz JIHDTKFQODWKOD-QFIPXVFZSA-N 1 2 431.565 5.020 40 0 IKABLO Cc1nc(Nc2cccc([C@@H]3C[N@@H+](Cc4ccc5ncccc5c4)CCO3)n2)sc1C ZINC000257249428 569277054 /nfs/dbraw/zinc/27/70/54/569277054.db2.gz JIHDTKFQODWKOD-QFIPXVFZSA-N 1 2 431.565 5.020 40 0 IKABLO Cc1nc(Nc2cc(C)nc([C@H]3C[N@H+](Cc4ccc5ncccc5c4)CCO3)c2)sc1C ZINC000257321718 569279272 /nfs/dbraw/zinc/27/92/72/569279272.db2.gz WCXATXSDPYWSQB-XMMPIXPASA-N 1 2 445.592 5.329 40 0 IKABLO Cc1nc(Nc2cc(C)nc([C@H]3C[N@@H+](Cc4ccc5ncccc5c4)CCO3)c2)sc1C ZINC000257321718 569279274 /nfs/dbraw/zinc/27/92/74/569279274.db2.gz WCXATXSDPYWSQB-XMMPIXPASA-N 1 2 445.592 5.329 40 0 IKABLO Cc1cc(Nc2cc(-c3ccccc3)[nH+]c(N[C@@H](CO)C(C)C)n2)ccc1Br ZINC000328969091 569285127 /nfs/dbraw/zinc/28/51/27/569285127.db2.gz DCWHOYIUFSMZMG-FQEVSTJZSA-N 1 2 441.373 5.387 40 0 IKABLO Cc1cccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NC3CCCC3)n2)c1 ZINC000328972147 569285178 /nfs/dbraw/zinc/28/51/78/569285178.db2.gz DUDXAZNKGIGANU-UHFFFAOYSA-N 1 2 442.485 5.161 40 0 IKABLO Cc1nc(Nc2cccc(Cl)c2)cc(N2CCc3ccc(OC(F)(F)F)cc3C2)[nH+]1 ZINC000328990377 569285243 /nfs/dbraw/zinc/28/52/43/569285243.db2.gz IORMHBNBSYSFCH-UHFFFAOYSA-N 1 2 434.849 5.643 40 0 IKABLO Cc1nc(N2CCc3ccc(OC(F)(F)F)cc3C2)cc(Nc2cccc(Cl)c2)[nH+]1 ZINC000328990377 569285244 /nfs/dbraw/zinc/28/52/44/569285244.db2.gz IORMHBNBSYSFCH-UHFFFAOYSA-N 1 2 434.849 5.643 40 0 IKABLO FC(F)(F)Oc1ccc2c(c1)CCN(c1cc(Nc3ccccc3)[nH+]c(C3CC3)n1)C2 ZINC000328992524 569285304 /nfs/dbraw/zinc/28/53/04/569285304.db2.gz IWISTKILVVBOOZ-UHFFFAOYSA-N 1 2 426.442 5.559 40 0 IKABLO FC(F)(F)Oc1ccc2c(c1)CCN(c1cc(Nc3ccccc3)nc(C3CC3)[nH+]1)C2 ZINC000328992524 569285305 /nfs/dbraw/zinc/28/53/05/569285305.db2.gz IWISTKILVVBOOZ-UHFFFAOYSA-N 1 2 426.442 5.559 40 0 IKABLO FC(F)(F)Oc1cccc(Nc2cc(-c3ccccc3)[nH+]c(NC3CCCCC3)n2)c1 ZINC000328984902 569285317 /nfs/dbraw/zinc/28/53/17/569285317.db2.gz HQJXDXFFAGDFFH-UHFFFAOYSA-N 1 2 428.458 5.374 40 0 IKABLO COc1cc2c(cc1OC)CN(c1cc(Nc3cccc(Cl)c3)nc(C(C)C)[nH+]1)CC2 ZINC000329014344 569285355 /nfs/dbraw/zinc/28/53/55/569285355.db2.gz MUSXAEZLYPJULN-UHFFFAOYSA-N 1 2 438.959 5.577 40 0 IKABLO COc1cc2c(cc1OC)CN(c1cc(Nc3cccc(Cl)c3)[nH+]c(C(C)C)n1)CC2 ZINC000329014344 569285357 /nfs/dbraw/zinc/28/53/57/569285357.db2.gz MUSXAEZLYPJULN-UHFFFAOYSA-N 1 2 438.959 5.577 40 0 IKABLO CCNc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(-c2ccccc2)[nH+]1 ZINC000329036054 569285565 /nfs/dbraw/zinc/28/55/65/569285565.db2.gz RHWQNAICNOBRMM-UHFFFAOYSA-N 1 2 426.364 5.200 40 0 IKABLO Cc1cc(Br)cc(C)c1Nc1cc(-c2ccccc2)[nH+]c(NC2CCCC2)n1 ZINC000329069007 569285717 /nfs/dbraw/zinc/28/57/17/569285717.db2.gz YUCMDKRYWZLZML-UHFFFAOYSA-N 1 2 437.385 5.465 40 0 IKABLO Cc1nc([C@@H]2CCCC[N@@H+]2Cc2ccc(F)cc2)nc2c1CCC(=O)N2Cc1ccccc1 ZINC000019703732 569327237 /nfs/dbraw/zinc/32/72/37/569327237.db2.gz NFIUWGSJXKLXQO-DEOSSOPVSA-N 1 2 444.554 5.131 40 0 IKABLO Cc1nc([C@@H]2CCCC[N@H+]2Cc2ccc(F)cc2)nc2c1CCC(=O)N2Cc1ccccc1 ZINC000019703732 569327239 /nfs/dbraw/zinc/32/72/39/569327239.db2.gz NFIUWGSJXKLXQO-DEOSSOPVSA-N 1 2 444.554 5.131 40 0 IKABLO COc1ccccc1[C@@H](c1c(C)c(C)sc1NC(=O)c1ccccc1)[NH+]1CCOCC1 ZINC000015441152 569515727 /nfs/dbraw/zinc/51/57/27/569515727.db2.gz UEOLLPLCBQJTLR-QHCPKHFHSA-N 1 2 436.577 5.047 40 0 IKABLO CC(C)(C)Nc1nc(NCc2ccc(F)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329069095 569582919 /nfs/dbraw/zinc/58/29/19/569582919.db2.gz YUWNCNZQHARLLT-UHFFFAOYSA-N 1 2 434.437 6.004 40 0 IKABLO Cc1c(Nc2cc(-c3ccccc3)[nH+]c(N[C@@H](CO)C(C)C)n2)cccc1C(F)(F)F ZINC000328980358 569583134 /nfs/dbraw/zinc/58/31/34/569583134.db2.gz GLLBXQDTTROPLY-FQEVSTJZSA-N 1 2 430.474 5.643 40 0 IKABLO CCNc1nc(Nc2ccc(C(F)(F)F)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329008489 569584009 /nfs/dbraw/zinc/58/40/09/569584009.db2.gz LREDLQPNWNEWNP-UHFFFAOYSA-N 1 2 442.363 6.236 40 0 IKABLO Cc1ccc(C(F)(F)F)cc1Nc1cc(-c2ccccc2)[nH+]c(N[C@H](CO)C(C)C)n1 ZINC000329066910 569584095 /nfs/dbraw/zinc/58/40/95/569584095.db2.gz YEPVMEYPJDQCCP-HXUWFJFHSA-N 1 2 430.474 5.643 40 0 IKABLO COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNc4cccc[nH+]4)C=C3C)o2)cc1 ZINC000030883332 291406484 /nfs/dbraw/zinc/40/64/84/291406484.db2.gz GVODQICXKIBFIW-FUDKSRODSA-N 1 2 432.568 5.649 40 0 biogenic,in-vitro IKABLO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(F)cc2)n2c3ccccc3[nH+]c2N1 ZINC000020797445 520802736 /nfs/dbraw/zinc/80/27/36/520802736.db2.gz LVMWXGZVZUIBOC-JOCHJYFZSA-N 1 2 432.886 5.756 40 0 IKABLO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cccc(O)c2)n2c3ccccc3[nH+]c2N1 ZINC000020797480 520803993 /nfs/dbraw/zinc/80/39/93/520803993.db2.gz QVGZUQDLPSEEJK-JOCHJYFZSA-N 1 2 430.895 5.323 40 0 IKABLO CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(Cl)cc2)n2c3ccccc3[nH+]c2N1 ZINC000020969939 520805334 /nfs/dbraw/zinc/80/53/34/520805334.db2.gz JSOKVDJPEABERO-QFIPXVFZSA-N 1 2 432.886 5.756 40 0 IKABLO CCOc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cccc(C)c2)cc1 ZINC000020970369 521051784 /nfs/dbraw/zinc/05/17/84/521051784.db2.gz FDCJUMKVODWMHX-VWLOTQADSA-N 1 2 438.531 5.671 40 0 IKABLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccccc2Cl)cc1 ZINC000020970156 523968966 /nfs/dbraw/zinc/96/89/66/523968966.db2.gz YOLHVZXULNEPPF-XMMPIXPASA-N 1 2 442.950 6.180 40 0 IKABLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccccc2OC)cc1 ZINC000020970151 523969144 /nfs/dbraw/zinc/96/91/44/523969144.db2.gz PSFWTXDCQIZJDP-VWLOTQADSA-N 1 2 438.531 5.535 40 0 IKABLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(F)cc2)cc1 ZINC000020970077 523969552 /nfs/dbraw/zinc/96/95/52/523969552.db2.gz KKGLOEORPKATFD-XMMPIXPASA-N 1 2 426.495 5.665 40 0 IKABLO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cccc(Cl)c2)cc1 ZINC000020797344 525022461 /nfs/dbraw/zinc/02/24/61/525022461.db2.gz YYJKCEZGLKXSEI-QHCPKHFHSA-N 1 2 428.923 5.926 40 0 IKABLO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cccc(Cl)c2)cc1 ZINC000020797340 525023089 /nfs/dbraw/zinc/02/30/89/525023089.db2.gz YYJKCEZGLKXSEI-HSZRJFAPSA-N 1 2 428.923 5.926 40 0 IKABLO Cc1ccccc1[C@@H]1C(C(=O)Nc2ccc(Cl)cc2)=C(C)Nc2[nH+]c3ccccc3n21 ZINC000020797487 525377461 /nfs/dbraw/zinc/37/74/61/525377461.db2.gz WFZXFACMJLWOCJ-HSZRJFAPSA-N 1 2 428.923 5.926 40 0 IKABLO Cc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000020797391 525982139 /nfs/dbraw/zinc/98/21/39/525982139.db2.gz FZCARNRHOCBJTP-QHCPKHFHSA-N 1 2 428.923 5.926 40 0 IKABLO CSc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000020969919 526064803 /nfs/dbraw/zinc/06/48/03/526064803.db2.gz IFCUJIHVHKWZGS-HSZRJFAPSA-N 1 2 444.535 5.825 40 0 IKABLO COc1ccc(/C=C(/C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c2ccccc2)cc1 ZINC000408562672 555906071 /nfs/dbraw/zinc/90/60/71/555906071.db2.gz FDCOSWIAHJNMKR-NSTDMNLHSA-N 1 2 438.571 5.093 40 0 IKABLO COc1cccc(N2CC[NH+]([C@H](C(=O)c3c(C)[nH]c4ccccc43)c3ccccc3)CC2)c1 ZINC000037100526 556440391 /nfs/dbraw/zinc/44/03/91/556440391.db2.gz QMBVBIABUPVZDO-MHZLTWQESA-N 1 2 439.559 5.231 40 0 IKABLO CC(=O)[C@H](C[NH+](CC(C)C)CC(C)C)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O ZINC000031841585 556526872 /nfs/dbraw/zinc/52/68/72/556526872.db2.gz WLJJKQXSWXBIGG-ZCYQVOJMSA-N 1 2 449.591 5.450 40 0 IKABLO C[C@H](Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1)c1ccccc1 ZINC000016757861 556639478 /nfs/dbraw/zinc/63/94/78/556639478.db2.gz HTUDZTFPVVNFNX-SFHVURJKSA-N 1 2 441.987 7.594 40 0 IKABLO Clc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2ccccc2)cc1 ZINC000016757863 556639628 /nfs/dbraw/zinc/63/96/28/556639628.db2.gz WHUGTDJKEKKOMR-UHFFFAOYSA-N 1 2 427.960 7.033 40 0 IKABLO CC(C)CSc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 ZINC000016757973 556639866 /nfs/dbraw/zinc/63/98/66/556639866.db2.gz PRQYUGJGDCSSQI-UHFFFAOYSA-N 1 2 438.394 6.598 40 0 IKABLO Cc1ccc(S[C@H](C)C=CN[NH+]=C2NN=C(c3ccccc3)[C@@H](c3ccccc3)N2)cc1 ZINC000016957646 556650577 /nfs/dbraw/zinc/65/05/77/556650577.db2.gz XVFLOSRILJBFTA-KSTUBBRSSA-N 1 2 441.604 5.188 40 0 IKABLO Clc1ccc([C@@H](CCOc2ccccc2Br)Cn2cc[nH+]c2)c(Cl)c1 ZINC000017108792 556667655 /nfs/dbraw/zinc/66/76/55/556667655.db2.gz PPLWPROWGNAGPZ-AWEZNQCLSA-N 1 2 440.168 6.205 40 0 IKABLO O=C(Nc1ccccc1SCc1ccc(Cl)cc1)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000044918009 556681875 /nfs/dbraw/zinc/68/18/75/556681875.db2.gz XTPKTTJLJGBCFK-UHFFFAOYSA-N 1 2 433.964 6.129 40 0 IKABLO COc1ccccc1C(=O)NC[C@@H]1C=C(C)[C@H](Cc2[nH]c3ccccc3[nH+]2)C[C@H]1C(C)C ZINC000072320936 556710163 /nfs/dbraw/zinc/71/01/63/556710163.db2.gz XSZSIBNZAMGKEU-ONTIZHBOSA-N 1 2 431.580 5.399 40 0 biogenic,in-vitro IKABLO COc1ccc2cc(C(=O)N3CC[C@@H](c4[nH+]c(C5CCC5)n5c(C)csc45)C3)[nH]c2c1 ZINC000019240528 556726162 /nfs/dbraw/zinc/72/61/62/556726162.db2.gz NMWRVAXSTITCIH-QGZVFWFLSA-N 1 2 434.565 5.091 40 0 IKABLO Cc1csc2c([C@@H]3CCN(C(=O)c4[nH]c5ccc(F)cc5c4C)C3)[nH+]c(C3CCC3)n12 ZINC000019240501 556726269 /nfs/dbraw/zinc/72/62/69/556726269.db2.gz LUCRRSDZRZOQLE-MRXNPFEDSA-N 1 2 436.556 5.530 40 0 IKABLO Fc1cccc(Nc2cc(-c3cccnc3)nc([C@H]3CCCC[N@@H+]3Cc3ccncc3)n2)c1 ZINC000019294058 556733788 /nfs/dbraw/zinc/73/37/88/556733788.db2.gz KJVBPRYMOXRYBT-XMMPIXPASA-N 1 2 440.526 5.544 40 0 IKABLO Fc1cccc(Nc2cc(-c3cccnc3)nc([C@H]3CCCC[N@H+]3Cc3ccncc3)n2)c1 ZINC000019294058 556733791 /nfs/dbraw/zinc/73/37/91/556733791.db2.gz KJVBPRYMOXRYBT-XMMPIXPASA-N 1 2 440.526 5.544 40 0 IKABLO O=C(CCCc1ccccn1)N1CCC[C@@H](c2[nH+]c(Nc3ccccc3)n3ccsc23)C1 ZINC000019373364 556750214 /nfs/dbraw/zinc/75/02/14/556750214.db2.gz RWEQKXORJDCYMY-LJQANCHMSA-N 1 2 445.592 5.263 40 0 IKABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1Cc1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000001327972 556773390 /nfs/dbraw/zinc/77/33/90/556773390.db2.gz BSDFCMSHZPVRQV-QHCPKHFHSA-N 1 2 435.934 5.125 40 0 IKABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1Cc1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000001327972 556773392 /nfs/dbraw/zinc/77/33/92/556773392.db2.gz BSDFCMSHZPVRQV-QHCPKHFHSA-N 1 2 435.934 5.125 40 0 IKABLO CCc1onc(C)c1C(=O)N1CCC[C@H](c2[nH+]c(Nc3ccccc3)n3ccsc23)C1 ZINC000019521107 556777786 /nfs/dbraw/zinc/77/77/86/556777786.db2.gz OQQHLTZNZIRWBE-INIZCTEOSA-N 1 2 435.553 5.018 40 0 IKABLO CCc1noc(C)c1C(=O)N1CCC[C@H](c2[nH+]c(Nc3ccccc3)n3ccsc23)C1 ZINC000019521203 556778070 /nfs/dbraw/zinc/77/80/70/556778070.db2.gz YBZTZXMVTFZQIT-INIZCTEOSA-N 1 2 435.553 5.018 40 0 IKABLO Cc1ccc(C)c(NC(=S)N(CCc2[nH]c3cc(C)c(C)cc3[nH+]2)Cc2cccnc2)c1 ZINC000001360804 556787816 /nfs/dbraw/zinc/78/78/16/556787816.db2.gz UXAPDUYGWUVEAS-UHFFFAOYSA-N 1 2 443.620 5.633 40 0 IKABLO COc1ccc(C[N@@H+]2CCCCC[C@H]2c2cc(-c3cccs3)on2)c(OC)c1OC ZINC000019552777 556796503 /nfs/dbraw/zinc/79/65/03/556796503.db2.gz PWNMYQPVBJLJHS-SFHVURJKSA-N 1 2 428.554 5.546 40 0 IKABLO COc1ccc(C[N@H+]2CCCCC[C@H]2c2cc(-c3cccs3)on2)c(OC)c1OC ZINC000019552777 556796504 /nfs/dbraw/zinc/79/65/04/556796504.db2.gz PWNMYQPVBJLJHS-SFHVURJKSA-N 1 2 428.554 5.546 40 0 IKABLO CC(C)NC(=O)c1sc2ccccc2c1[C@@H]1C[N@H+](Cc2ccc3ncccc3c2)CCO1 ZINC000019697684 556855258 /nfs/dbraw/zinc/85/52/58/556855258.db2.gz ZCIQFQWSQRMYKS-QFIPXVFZSA-N 1 2 445.588 5.161 40 0 IKABLO CC(C)NC(=O)c1sc2ccccc2c1[C@@H]1C[N@@H+](Cc2ccc3ncccc3c2)CCO1 ZINC000019697684 556855261 /nfs/dbraw/zinc/85/52/61/556855261.db2.gz ZCIQFQWSQRMYKS-QFIPXVFZSA-N 1 2 445.588 5.161 40 0 IKABLO Cc1nc([C@H]2CCCC[N@@H+]2Cc2ccccc2Cl)ncc1C(=O)Nc1ccccc1F ZINC000019764763 556909180 /nfs/dbraw/zinc/90/91/80/556909180.db2.gz UCJBMWHRNVLVKB-JOCHJYFZSA-N 1 2 438.934 5.557 40 0 IKABLO Cc1nc([C@H]2CCCC[N@H+]2Cc2ccccc2Cl)ncc1C(=O)Nc1ccccc1F ZINC000019764763 556909184 /nfs/dbraw/zinc/90/91/84/556909184.db2.gz UCJBMWHRNVLVKB-JOCHJYFZSA-N 1 2 438.934 5.557 40 0 IKABLO COc1c(C)cccc1C[N@@H+]1CCCC[C@@H]1c1ncc(C(=O)Nc2ccc(F)cc2)c(C)n1 ZINC000019765053 556909614 /nfs/dbraw/zinc/90/96/14/556909614.db2.gz CYXROQIVXVZGIP-HSZRJFAPSA-N 1 2 448.542 5.221 40 0 IKABLO COc1c(C)cccc1C[N@H+]1CCCC[C@@H]1c1ncc(C(=O)Nc2ccc(F)cc2)c(C)n1 ZINC000019765053 556909618 /nfs/dbraw/zinc/90/96/18/556909618.db2.gz CYXROQIVXVZGIP-HSZRJFAPSA-N 1 2 448.542 5.221 40 0 IKABLO C=C1[NH+]=C(SCc2cccc(C)c2)N[C@@H](c2cccc(Cl)c2Cl)C1C(=O)OCC ZINC000408987249 556909810 /nfs/dbraw/zinc/90/98/10/556909810.db2.gz FIIDYBZPGYGBKK-FQEVSTJZSA-N 1 2 449.403 6.073 40 0 IKABLO Cc1nc([C@@H]2CCC[N@H+]2Cc2cn(C(C)C)c3cc(F)ccc23)ncc1C(=O)N1CCCC1 ZINC000072345435 556917059 /nfs/dbraw/zinc/91/70/59/556917059.db2.gz DZOMUALWVSLHIB-QHCPKHFHSA-N 1 2 449.574 5.033 40 0 IKABLO Cc1nc([C@@H]2CCC[N@@H+]2Cc2cn(C(C)C)c3cc(F)ccc23)ncc1C(=O)N1CCCC1 ZINC000072345435 556917063 /nfs/dbraw/zinc/91/70/63/556917063.db2.gz DZOMUALWVSLHIB-QHCPKHFHSA-N 1 2 449.574 5.033 40 0 IKABLO Cc1cccc(Nc2ccc([C@@H]3CCCN3C(=O)CCc3nc4ccccc4s3)nc2)[nH+]1 ZINC000072353088 556925404 /nfs/dbraw/zinc/92/54/04/556925404.db2.gz DRFDSKJBFLCRDC-NRFANRHFSA-N 1 2 443.576 5.435 40 0 IKABLO Cc1cccc(Nc2ccc([C@H]3CCCN3C(=O)CCc3nc4ccccc4s3)nc2)[nH+]1 ZINC000072353089 556925437 /nfs/dbraw/zinc/92/54/37/556925437.db2.gz DRFDSKJBFLCRDC-OAQYLSRUSA-N 1 2 443.576 5.435 40 0 IKABLO Fc1cccc(Nc2cc(-c3ccncc3)nc([C@H]3CCCC[N@@H+]3Cc3cccnc3)n2)c1 ZINC000072391344 556961965 /nfs/dbraw/zinc/96/19/65/556961965.db2.gz JIXFOSGEDHHUMR-XMMPIXPASA-N 1 2 440.526 5.544 40 0 IKABLO Fc1cccc(Nc2cc(-c3ccncc3)nc([C@H]3CCCC[N@H+]3Cc3cccnc3)n2)c1 ZINC000072391344 556961967 /nfs/dbraw/zinc/96/19/67/556961967.db2.gz JIXFOSGEDHHUMR-XMMPIXPASA-N 1 2 440.526 5.544 40 0 IKABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccccc4)cc3n2)cc1 ZINC000006630108 557156744 /nfs/dbraw/zinc/15/67/44/557156744.db2.gz GLWSCJGFQJKAFN-LFIBNONCSA-N 1 2 425.536 5.227 40 0 IKABLO Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(Cc4ccccc4)CC3)cc2)cc1Cl ZINC000408831734 557249153 /nfs/dbraw/zinc/24/91/53/557249153.db2.gz PESZTWFMDBWNKP-UHFFFAOYSA-N 1 2 433.983 5.219 40 0 IKABLO Cc1ccc([NH+]2CCC(C(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)CC2)cc1 ZINC000219860066 557270403 /nfs/dbraw/zinc/27/04/03/557270403.db2.gz GMIIEJBHFCPZDA-UHFFFAOYSA-N 1 2 428.620 6.318 40 0 IKABLO c1csc([C@H](c2nnnn2CCc2ccccc2)[NH+]2CCC(Cc3ccccc3)CC2)c1 ZINC000013511617 557332318 /nfs/dbraw/zinc/33/23/18/557332318.db2.gz LNXTVSGBJMSVMW-RUZDIDTESA-N 1 2 443.620 5.021 40 0 IKABLO C[NH2+]S[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118928403 557406974 /nfs/dbraw/zinc/40/69/74/557406974.db2.gz HTHNWQMPMKADST-FVEYCNCKSA-N 1 2 431.774 8.264 40 0 IKABLO CCCC(CCC)C(=O)Nc1sc2c(c1C(=O)OCC)CC[N@@H+](Cc1ccccc1)C2 ZINC000014162697 557424723 /nfs/dbraw/zinc/42/47/23/557424723.db2.gz IIPWKNQKJFUDJB-UHFFFAOYSA-N 1 2 442.625 5.638 40 0 IKABLO CCCC(CCC)C(=O)Nc1sc2c(c1C(=O)OCC)CC[N@H+](Cc1ccccc1)C2 ZINC000014162697 557424727 /nfs/dbraw/zinc/42/47/27/557424727.db2.gz IIPWKNQKJFUDJB-UHFFFAOYSA-N 1 2 442.625 5.638 40 0 IKABLO Cc1[nH]c2ccccc2c1C(=O)[C@H](c1ccccc1)[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000014163154 557424791 /nfs/dbraw/zinc/42/47/91/557424791.db2.gz MYNQWOMIFDXIAF-SANMLTNESA-N 1 2 443.978 5.876 40 0 IKABLO c1ccc(CN2CC[N@H+](Cc3ccccc3)C2c2cccc(OC[C@@H]3C=CC=CC3)c2)cc1 ZINC000019332125 557499178 /nfs/dbraw/zinc/49/91/78/557499178.db2.gz IORPYSWXBWTLHJ-HHHXNRCGSA-N 1 2 436.599 6.214 40 0 IKABLO c1ccc(CN2CC[N@@H+](Cc3ccccc3)C2c2cccc(OC[C@@H]3C=CC=CC3)c2)cc1 ZINC000019332125 557499180 /nfs/dbraw/zinc/49/91/80/557499180.db2.gz IORPYSWXBWTLHJ-HHHXNRCGSA-N 1 2 436.599 6.214 40 0 IKABLO S=C(NCc1ccc(-n2cc[nH+]c2)cc1)Nc1ccc(CSc2ccccc2)cc1 ZINC000225453558 557724602 /nfs/dbraw/zinc/72/46/02/557724602.db2.gz OMKYYHFYKXUCFK-UHFFFAOYSA-N 1 2 430.602 5.651 40 0 IKABLO Cc1cc(Oc2cc3c(N)n[nH+]c(N)c3cc2Oc2ccc(Cl)c(C)c2)ccc1Cl ZINC000001262550 568788206 /nfs/dbraw/zinc/78/82/06/568788206.db2.gz RBWHYJINGKPALX-UHFFFAOYSA-N 1 2 441.318 6.302 40 0 IKABLO Brc1ccc(-c2nn(-c3ccccc3)cc2Cc2[nH]c3ccccc3[nH+]2)cc1 ZINC000027987130 568819445 /nfs/dbraw/zinc/81/94/45/568819445.db2.gz LEQZPEJUBJZBQF-UHFFFAOYSA-N 1 2 429.321 5.769 40 0 IKABLO Cc1sc(NC(=O)c2ccccc2)c([C@H](Nc2cccc[nH+]2)c2cccc(Cl)c2)c1C ZINC000002546512 569097513 /nfs/dbraw/zinc/09/75/13/569097513.db2.gz DKIITPOKZQDSDY-HSZRJFAPSA-N 1 2 447.991 6.867 40 0 IKABLO Cc1nc([C@@H]2CCCC[N@@H+]2Cc2cccc(Cl)c2)ncc1C(=O)Nc1ccccc1F ZINC000019764748 569238484 /nfs/dbraw/zinc/23/84/84/569238484.db2.gz JVHHHXPBDSYMPL-QFIPXVFZSA-N 1 2 438.934 5.557 40 0 IKABLO Cc1nc([C@@H]2CCCC[N@H+]2Cc2cccc(Cl)c2)ncc1C(=O)Nc1ccccc1F ZINC000019764748 569238485 /nfs/dbraw/zinc/23/84/85/569238485.db2.gz JVHHHXPBDSYMPL-QFIPXVFZSA-N 1 2 438.934 5.557 40 0 IKABLO Cc1nc([C@H]2CCCC[N@@H+]2Cc2cccc(Cl)c2)ncc1C(=O)Nc1ccccc1F ZINC000019764750 569238540 /nfs/dbraw/zinc/23/85/40/569238540.db2.gz JVHHHXPBDSYMPL-JOCHJYFZSA-N 1 2 438.934 5.557 40 0 IKABLO Cc1nc([C@H]2CCCC[N@H+]2Cc2cccc(Cl)c2)ncc1C(=O)Nc1ccccc1F ZINC000019764750 569238542 /nfs/dbraw/zinc/23/85/42/569238542.db2.gz JVHHHXPBDSYMPL-JOCHJYFZSA-N 1 2 438.934 5.557 40 0 IKABLO Cc1nc(Nc2cc(C)[nH+]c([C@H]3CCN(C(=O)c4[nH]nc5ccc(C)cc54)C3)c2)sc1C ZINC000257209753 569275874 /nfs/dbraw/zinc/27/58/74/569275874.db2.gz BRSWJWHSCHTBDB-KRWDZBQOSA-N 1 2 446.580 5.021 40 0 IKABLO Cc1nn(C(C)C)c(C)c1C[N@@H+]1CCO[C@H](c2cc(Cc3ccc(C)cc3)cc(C)n2)C1 ZINC000257267308 569277567 /nfs/dbraw/zinc/27/75/67/569277567.db2.gz MGSADMUAVSYVRG-MHZLTWQESA-N 1 2 432.612 5.257 40 0 IKABLO Cc1nn(C(C)C)c(C)c1C[N@H+]1CCO[C@H](c2cc(Cc3ccc(C)cc3)cc(C)n2)C1 ZINC000257267308 569277568 /nfs/dbraw/zinc/27/75/68/569277568.db2.gz MGSADMUAVSYVRG-MHZLTWQESA-N 1 2 432.612 5.257 40 0 IKABLO Cc1cc(Nc2ccccn2)cc([C@@H]2CN(Cc3nc4ccccc4n3C(C)C)CCO2)[nH+]1 ZINC000257265757 569277590 /nfs/dbraw/zinc/27/75/90/569277590.db2.gz MADJPVNCYIYNMA-DEOSSOPVSA-N 1 2 442.567 5.033 40 0 IKABLO FC(F)(F)Oc1cccc(-c2cc(NCc3ccccc3)nc(NC3CCCCC3)[nH+]2)c1 ZINC000328973140 569285104 /nfs/dbraw/zinc/28/51/04/569285104.db2.gz DZGIPNHFZVBXCO-UHFFFAOYSA-N 1 2 442.485 5.243 40 0 IKABLO Cc1cc(Br)ccc1Nc1cc(-c2ccccc2)[nH+]c(N[C@@H](CO)C(C)C)n1 ZINC000328975648 569285112 /nfs/dbraw/zinc/28/51/12/569285112.db2.gz FLLMSPFOZLESRQ-FQEVSTJZSA-N 1 2 441.373 5.387 40 0 IKABLO COc1cc2c(cc1OC)CN(c1cc(Nc3cccc(Cl)c3)nc(C3CC3)[nH+]1)CC2 ZINC000328972606 569285173 /nfs/dbraw/zinc/28/51/73/569285173.db2.gz DVTAEAPHGQKQRS-UHFFFAOYSA-N 1 2 436.943 5.331 40 0 IKABLO COc1cc2c(cc1OC)CN(c1cc(Nc3cccc(Cl)c3)[nH+]c(C3CC3)n1)CC2 ZINC000328972606 569285175 /nfs/dbraw/zinc/28/51/75/569285175.db2.gz DVTAEAPHGQKQRS-UHFFFAOYSA-N 1 2 436.943 5.331 40 0 IKABLO COc1ccc(Nc2cc(-c3ccccc3)[nH+]c(NC3CCCCC3)n2)cc1C(F)(F)F ZINC000328989025 569285231 /nfs/dbraw/zinc/28/52/31/569285231.db2.gz IHYWTWLWGNBRBU-UHFFFAOYSA-N 1 2 442.485 5.503 40 0 IKABLO FC(F)(F)c1cc(Nc2cc(-c3ccccc3)[nH+]c(NC3CCCCC3)n2)ccc1Cl ZINC000328995843 569285314 /nfs/dbraw/zinc/28/53/14/569285314.db2.gz JIPQXUKWDABNOO-UHFFFAOYSA-N 1 2 446.904 6.148 40 0 IKABLO FC(F)(F)Oc1ccc(Nc2cc(C3CC3)[nH+]c(NC3CCCCC3)n2)cc1Cl ZINC000329024533 569285351 /nfs/dbraw/zinc/28/53/51/569285351.db2.gz PAMNKNHYCCCXAJ-UHFFFAOYSA-N 1 2 426.870 5.238 40 0 IKABLO Cc1ccc(C(F)(F)F)cc1Nc1cc(-c2ccccc2)[nH+]c(NC2CCCCC2)n1 ZINC000329029688 569285399 /nfs/dbraw/zinc/28/53/99/569285399.db2.gz QAGJBSKJKHXFOU-UHFFFAOYSA-N 1 2 426.486 5.803 40 0 IKABLO FC(F)(F)Oc1ccc2c(c1)CN(c1cc(Nc3ccccc3)[nH+]c(C3CC3)n1)CC2 ZINC000329028004 569285432 /nfs/dbraw/zinc/28/54/32/569285432.db2.gz PTTADANPUGCIHV-UHFFFAOYSA-N 1 2 426.442 5.559 40 0 IKABLO FC(F)(F)Oc1ccc2c(c1)CN(c1cc(Nc3ccccc3)nc(C3CC3)[nH+]1)CC2 ZINC000329028004 569285433 /nfs/dbraw/zinc/28/54/33/569285433.db2.gz PTTADANPUGCIHV-UHFFFAOYSA-N 1 2 426.442 5.559 40 0 IKABLO FC(F)(F)Sc1cccc(Nc2cc(-c3ccccc3)[nH+]c(NC3CCCC3)n2)c1 ZINC000329044233 569285550 /nfs/dbraw/zinc/28/55/50/569285550.db2.gz SVJWESYXQOJHIC-UHFFFAOYSA-N 1 2 430.499 5.697 40 0 IKABLO COC(=O)c1ccc2c(c1)CCN(c1cc(Nc3cccc(Cl)c3)nc(C3CC3)[nH+]1)C2 ZINC000329040182 569285552 /nfs/dbraw/zinc/28/55/52/569285552.db2.gz SBBBQIZCFLGBJE-UHFFFAOYSA-N 1 2 434.927 5.100 40 0 IKABLO COC(=O)c1ccc2c(c1)CCN(c1cc(Nc3cccc(Cl)c3)[nH+]c(C3CC3)n1)C2 ZINC000329040182 569285553 /nfs/dbraw/zinc/28/55/53/569285553.db2.gz SBBBQIZCFLGBJE-UHFFFAOYSA-N 1 2 434.927 5.100 40 0 IKABLO COC(=O)c1ccc2c(c1)CCN(c1cc(Nc3cccc(Cl)c3)nc(C(C)C)[nH+]1)C2 ZINC000329040272 569285594 /nfs/dbraw/zinc/28/55/94/569285594.db2.gz SCFBGXOKUCJVEZ-UHFFFAOYSA-N 1 2 436.943 5.346 40 0 IKABLO COC(=O)c1ccc2c(c1)CCN(c1cc(Nc3cccc(Cl)c3)[nH+]c(C(C)C)n1)C2 ZINC000329040272 569285596 /nfs/dbraw/zinc/28/55/96/569285596.db2.gz SCFBGXOKUCJVEZ-UHFFFAOYSA-N 1 2 436.943 5.346 40 0 IKABLO Clc1ccc(-c2c(C[NH+]3CCOCC3)n3nc(-c4ccccc4)n4c3c2CCCC4)cc1 ZINC000027752615 569296594 /nfs/dbraw/zinc/29/65/94/569296594.db2.gz JTNUNIRXXHWMOC-UHFFFAOYSA-N 1 2 446.982 5.292 40 0 IKABLO O=C(Nc1ccccc1Nc1[nH+]c(-c2ccccc2)cn1-c1ccccc1)c1ccccc1 ZINC000027753500 569296640 /nfs/dbraw/zinc/29/66/40/569296640.db2.gz YXMLVAGYYJHZDY-UHFFFAOYSA-N 1 2 430.511 6.535 40 0 IKABLO Cc1nc([C@H]2CCCC[N@@H+]2Cc2ccccc2)nc2c1CCC(=O)N2CCc1ccccc1 ZINC000019743132 569328258 /nfs/dbraw/zinc/32/82/58/569328258.db2.gz GOUMBYQNGJIBLL-RUZDIDTESA-N 1 2 440.591 5.034 40 0 IKABLO Cc1nc([C@H]2CCCC[N@H+]2Cc2ccccc2)nc2c1CCC(=O)N2CCc1ccccc1 ZINC000019743132 569328259 /nfs/dbraw/zinc/32/82/59/569328259.db2.gz GOUMBYQNGJIBLL-RUZDIDTESA-N 1 2 440.591 5.034 40 0 IKABLO CC(C)(C)Nc1nc(NCCc2ccccc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329071341 569582929 /nfs/dbraw/zinc/58/29/29/569582929.db2.gz ZOWHMZPEAQHVKZ-UHFFFAOYSA-N 1 2 430.474 5.907 40 0 IKABLO CC(C)(C)Nc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(C2CC2)[nH+]1 ZINC000329037083 569583004 /nfs/dbraw/zinc/58/30/04/569583004.db2.gz RLYAKHXLLTUBGJ-UHFFFAOYSA-N 1 2 429.284 6.089 40 0 IKABLO Cc1cc(Br)ccc1Nc1cc(-c2ccccc2)[nH+]c(NC2CCCCC2)n1 ZINC000329012091 569583141 /nfs/dbraw/zinc/58/31/41/569583141.db2.gz MIZQXBICXAWFFU-UHFFFAOYSA-N 1 2 437.385 6.703 40 0 IKABLO CC(C)[C@H](CO)Nc1nc(Nc2cccc(SC(F)(F)F)c2)cc(-c2ccccc2)[nH+]1 ZINC000328979553 569583383 /nfs/dbraw/zinc/58/33/83/569583383.db2.gz GGAPCARBTPGNDO-IBGZPJMESA-N 1 2 448.514 5.928 40 0 IKABLO Cc1cc(Nc2cc(-c3ccccc3)[nH+]c(NC3CCCCC3)n2)ccc1Br ZINC000329052678 569583983 /nfs/dbraw/zinc/58/39/83/569583983.db2.gz VEHJSUJGBJTARS-UHFFFAOYSA-N 1 2 437.385 6.703 40 0 IKABLO COc1cccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NC(C)(C)C)n2)c1 ZINC000328965950 569584772 /nfs/dbraw/zinc/58/47/72/569584772.db2.gz CHDNAFBNXBSFNJ-UHFFFAOYSA-N 1 2 446.473 5.873 40 0 IKABLO