smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CCCn1cc[nH+]c1)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](C1CCCC1)C2 ZINC000019403593 556754223 /nfs/dbraw/zinc/75/42/23/556754223.db2.gz ZKJDPGMDPBGRMP-OAQYLSRUSA-N 2 2 438.576 3.213 40 0 IGABLP O=C(CCCn1cc[nH+]c1)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CC[N@H+](C1CCCC1)C2 ZINC000019403593 556754227 /nfs/dbraw/zinc/75/42/27/556754227.db2.gz ZKJDPGMDPBGRMP-OAQYLSRUSA-N 2 2 438.576 3.213 40 0 IGABLP COc1cc(C[N@H+](Cc2ccncc2)C2CC(C)(C)[NH2+]C(C)(C)C2)ccc1OCC(N)=O ZINC000019461043 556767598 /nfs/dbraw/zinc/76/75/98/556767598.db2.gz RRGATPQAKCIAEE-UHFFFAOYSA-N 2 2 440.588 3.266 40 0 IGABLP COc1cc(C[N@@H+](Cc2ccncc2)C2CC(C)(C)[NH2+]C(C)(C)C2)ccc1OCC(N)=O ZINC000019461043 556767601 /nfs/dbraw/zinc/76/76/01/556767601.db2.gz RRGATPQAKCIAEE-UHFFFAOYSA-N 2 2 440.588 3.266 40 0 IGABLP Cc1ccc(OCC2(O)CC[NH+](Cc3ccc(OCC[NH+]4CCOCC4)cc3)CC2)cc1 ZINC000585274245 557218526 /nfs/dbraw/zinc/21/85/26/557218526.db2.gz XYOOBDZRZSVRBT-UHFFFAOYSA-N 2 2 440.584 3.112 40 0 IGABLP C[NH+]1CCC(Cc2ccccc2)(C(=O)N2CCOC[C@@H](Cc3ccc4[nH+]ccn4c3)C2)CC1 ZINC000257221864 568675257 /nfs/dbraw/zinc/67/52/57/568675257.db2.gz DQVWYGCQJCPNKI-DEOSSOPVSA-N 2 2 446.595 3.307 40 0 IGABLP O=C(NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2C[NH+]1CCN(c2ccccc2)CC1)Nc1ccsc1 ZINC000008636245 569469590 /nfs/dbraw/zinc/46/95/90/569469590.db2.gz UPTTXDHMRVNACT-SXWKCWPCSA-N 2 2 439.629 3.402 40 0 biogenic,in-vitro IGABLP C[NH+]1CCC([NH+]2CCC(O)(c3csc(CN4CCc5ccccc5C4)n3)CC2)CC1 ZINC000225473877 291356090 /nfs/dbraw/zinc/35/60/90/291356090.db2.gz OTUMYQCRGIVHFN-UHFFFAOYSA-N 2 2 426.630 3.079 40 0 biogenic,in-vitro IGABLP CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2C[N@H+](C3CC[NH+](C)CC3)C[C@H]21 ZINC000514290153 556626197 /nfs/dbraw/zinc/62/61/97/556626197.db2.gz SVOIUXKGMJDMBT-GGAORHGYSA-N 2 2 427.495 3.243 40 0 biogenic,in-vitro IGABLP CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2C[N@@H+](C3CC[NH+](C)CC3)C[C@H]21 ZINC000514290153 556626199 /nfs/dbraw/zinc/62/61/99/556626199.db2.gz SVOIUXKGMJDMBT-GGAORHGYSA-N 2 2 427.495 3.243 40 0 biogenic,in-vitro IGABLP O[C@@]1(C[NH+]2CCC(F)(F)CC2)CC[N@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C1 ZINC000585271011 568617820 /nfs/dbraw/zinc/61/78/20/568617820.db2.gz CWSNACDFKFEHRD-HSZRJFAPSA-N 3 2 437.575 3.219 40 0 IGABLP O[C@@]1(C[NH+]2CCC(F)(F)CC2)CC[N@@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C1 ZINC000585271011 568617821 /nfs/dbraw/zinc/61/78/21/568617821.db2.gz CWSNACDFKFEHRD-HSZRJFAPSA-N 3 2 437.575 3.219 40 0 IGABLP O=C(NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccccc1 ZINC000008635642 291361649 /nfs/dbraw/zinc/36/16/49/291361649.db2.gz QRTVVQHFSZPXSX-WRALFONMSA-N 2 2 436.575 3.088 40 0 biogenic,in-vitro IGABLP Cc1nc(N2CCCC2)cc(CC2CC[NH+](Cc3ccc4c(c3)n(C)c(=O)n4C)CC2)[nH+]1 ZINC000019758721 556902412 /nfs/dbraw/zinc/90/24/12/556902412.db2.gz DTAFGHXSDMBDIG-UHFFFAOYSA-N 2 2 434.588 3.030 40 0 IGABLP Cc1cc(Nc2[nH+]cccc2C)cc([C@H]2CCCN2C(=O)COCCN2CCCC2=O)[nH+]1 ZINC000072372639 556943427 /nfs/dbraw/zinc/94/34/27/556943427.db2.gz CTBLHUGTCRSXRY-OAQYLSRUSA-N 2 2 437.544 3.140 40 0 IGABLP Cc1cc2[nH+]cn(CC3CC[NH+](CC(=O)NCc4ccc5c(c4)OCO5)CC3)c2cc1C ZINC000223810263 557516206 /nfs/dbraw/zinc/51/62/06/557516206.db2.gz YOSYHMFCAJJOFC-UHFFFAOYSA-N 2 2 434.540 3.410 40 0 IGABLP C[NH+]1CCC(Cc2cccc(F)c2)(C(=O)N2CCC[C@H]2c2cncc(-n3cc[nH+]c3)n2)CC1 ZINC000257333754 568725907 /nfs/dbraw/zinc/72/59/07/568725907.db2.gz YCXOOINTFIJJSY-QFIPXVFZSA-N 2 2 448.546 3.420 40 0 IGABLP Cc1cc(Nc2nncs2)cc([C@@H]2CN(C(=O)CC[NH+]3CCC(C)CC3)CCO2)[nH+]1 ZINC000257343813 568730176 /nfs/dbraw/zinc/73/01/76/568730176.db2.gz ZUNICQPQSQQDPD-IBGZPJMESA-N 2 2 430.578 3.007 40 0 IGABLP COc1ccc(C[N@@H+]2CCc3nc(-c4ccncc4)nc(N(C)CC[NH+](C)C)c3C2)cc1 ZINC000019582491 556820358 /nfs/dbraw/zinc/82/03/58/556820358.db2.gz JZEMOPABBKVNEQ-UHFFFAOYSA-N 2 2 432.572 3.103 40 0 IGABLP COc1ccc(C[N@H+]2CCc3nc(-c4ccncc4)nc(N(C)CC[NH+](C)C)c3C2)cc1 ZINC000019582491 556820359 /nfs/dbraw/zinc/82/03/59/556820359.db2.gz JZEMOPABBKVNEQ-UHFFFAOYSA-N 2 2 432.572 3.103 40 0 IGABLP Cc1[nH]c2ccc(NC(=O)C[C@H]3CCCN(C(=O)C[N@@H+]4CCc5ccccc5C4)C3)cc2[nH+]1 ZINC000257248617 568687754 /nfs/dbraw/zinc/68/77/54/568687754.db2.gz JELYHZINEAAEOQ-LJQANCHMSA-N 2 2 445.567 3.497 40 0 IGABLP Cc1[nH]c2ccc(NC(=O)C[C@H]3CCCN(C(=O)C[N@H+]4CCc5ccccc5C4)C3)cc2[nH+]1 ZINC000257248617 568687758 /nfs/dbraw/zinc/68/77/58/568687758.db2.gz JELYHZINEAAEOQ-LJQANCHMSA-N 2 2 445.567 3.497 40 0 IGABLP CC(=O)Nc1ccc(C[NH2+]C2(Cc3cc(C[N@@H+](C)Cc4ccccc4)on3)COC2)cc1 ZINC000067898135 291352554 /nfs/dbraw/zinc/35/25/54/291352554.db2.gz KHJRGZJCAUFXAO-UHFFFAOYSA-N 2 2 434.540 3.366 40 0 biogenic,in-vitro IGABLP CC(=O)Nc1ccc(C[NH2+]C2(Cc3cc(C[N@H+](C)Cc4ccccc4)on3)COC2)cc1 ZINC000067898135 291352560 /nfs/dbraw/zinc/35/25/60/291352560.db2.gz KHJRGZJCAUFXAO-UHFFFAOYSA-N 2 2 434.540 3.366 40 0 biogenic,in-vitro IGABLP O[C@@H]1[C@@H]([NH+]2CCC(Cc3ccccc3)CC2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]Cc1c[nH]c2ccccc12 ZINC000020463773 527679941 /nfs/dbraw/zinc/67/99/41/527679941.db2.gz MDSXLKYRMNOMNR-KUDLYRENSA-N 2 2 447.579 3.065 40 0 biogenic,in-vitro IGABLP Cc1cc(NC(=O)c2ccc3nnc([C@H]4C[N@@H+](CC5CC5)CCN4C(C)C)n3c2)cc[nH+]1 ZINC000096088399 557168996 /nfs/dbraw/zinc/16/89/96/557168996.db2.gz TUOGCNXUGQEOSA-OAQYLSRUSA-N 2 2 433.560 3.162 40 0 IGABLP Cc1cc(NC(=O)c2ccc3nnc([C@H]4C[N@H+](CC5CC5)CCN4C(C)C)n3c2)cc[nH+]1 ZINC000096088399 557169002 /nfs/dbraw/zinc/16/90/02/557169002.db2.gz TUOGCNXUGQEOSA-OAQYLSRUSA-N 2 2 433.560 3.162 40 0 IGABLP COc1cc(C[NH2+]CC[NH2+]C[C@@H](C)O)cc(Br)c1OCc1ccc(F)cc1 ZINC000023469506 557314723 /nfs/dbraw/zinc/31/47/23/557314723.db2.gz IZKRXPJYNGWVKX-CQSZACIVSA-N 2 2 441.341 3.236 40 0 IGABLP Cc1nc(N)cc([C@@]2(C)CCCN(C(=O)C3(Cc4ccccc4F)CC[NH+](C)CC3)C2)[nH+]1 ZINC000257251990 568689629 /nfs/dbraw/zinc/68/96/29/568689629.db2.gz JTDTZIOHOBRUDC-DEOSSOPVSA-N 2 2 439.579 3.341 40 0 IGABLP CCc1[nH+]ccn1CCC(=O)NC1CC[NH+](Cc2cc(-c3ccccc3F)nn2C)CC1 ZINC000019523648 556781064 /nfs/dbraw/zinc/78/10/64/556781064.db2.gz LJGJTHJSMAYKKX-UHFFFAOYSA-N 2 2 438.551 3.156 40 0 IGABLP Cc1nc(N)cc(CC2CCN(C(=O)[C@@H]3CCCC[N@@H+]3Cc3cccc(F)c3)CC2)[nH+]1 ZINC000019758790 556902331 /nfs/dbraw/zinc/90/23/31/556902331.db2.gz FQJAHXYRODWKMK-QFIPXVFZSA-N 2 2 425.552 3.342 40 0 IGABLP Cc1nc(N)cc(CC2CCN(C(=O)[C@@H]3CCCC[N@H+]3Cc3cccc(F)c3)CC2)[nH+]1 ZINC000019758790 556902335 /nfs/dbraw/zinc/90/23/35/556902335.db2.gz FQJAHXYRODWKMK-QFIPXVFZSA-N 2 2 425.552 3.342 40 0 IGABLP O[C@]1(C[NH+]2CCC(F)(F)CC2)CC[N@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C1 ZINC000585271015 568617851 /nfs/dbraw/zinc/61/78/51/568617851.db2.gz CWSNACDFKFEHRD-QHCPKHFHSA-N 3 2 437.575 3.219 40 0 IGABLP O[C@]1(C[NH+]2CCC(F)(F)CC2)CC[N@@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C1 ZINC000585271015 568617852 /nfs/dbraw/zinc/61/78/52/568617852.db2.gz CWSNACDFKFEHRD-QHCPKHFHSA-N 3 2 437.575 3.219 40 0 IGABLP [NH3+][C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1)C1(O)COC1 ZINC000575624290 569267777 /nfs/dbraw/zinc/26/77/77/569267777.db2.gz XEFQZUBTBZOJGR-VWLOTQADSA-N 2 2 425.532 3.354 40 0 IGABLP [NH3+][C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1)C1(O)COC1 ZINC000575624288 569267786 /nfs/dbraw/zinc/26/77/86/569267786.db2.gz XEFQZUBTBZOJGR-RUZDIDTESA-N 2 2 425.532 3.354 40 0 IGABLP Cc1ccc(OCC2(O)CC[NH+](Cc3cccc(OCC[NH+]4CCOCC4)c3)CC2)cc1 ZINC000585281973 557221092 /nfs/dbraw/zinc/22/10/92/557221092.db2.gz WAFIDBMFKQHPMU-UHFFFAOYSA-N 2 2 440.584 3.112 40 0 IGABLP C[NH+](C)CCCNc1nc(NCc2cccc(Br)c2)cc(-c2cccnc2)[nH+]1 ZINC000328984138 568808518 /nfs/dbraw/zinc/80/85/18/568808518.db2.gz HLWLSHLZIVTZSN-UHFFFAOYSA-N 2 2 441.377 3.121 40 0 IGABLP COc1ccccc1N1CC[NH+](C2CC[NH+](Cc3cccc(OC)c3OC)CC2)CC1 ZINC000028632117 568864644 /nfs/dbraw/zinc/86/46/44/568864644.db2.gz CWCNAQXJPHLIRK-UHFFFAOYSA-N 2 2 425.573 3.499 40 0 IGABLP COc1cc(C[N@@H+]2CCC[C@@](O)(COc3ccccc3)C2)ccc1OCCn1cc[nH+]c1 ZINC000257265344 556712965 /nfs/dbraw/zinc/71/29/65/556712965.db2.gz LYHMXRDDUUWUAQ-VWLOTQADSA-N 2 2 437.540 3.377 40 0 IGABLP COc1cc(C[N@H+]2CCC[C@@](O)(COc3ccccc3)C2)ccc1OCCn1cc[nH+]c1 ZINC000257265344 556712967 /nfs/dbraw/zinc/71/29/67/556712967.db2.gz LYHMXRDDUUWUAQ-VWLOTQADSA-N 2 2 437.540 3.377 40 0 IGABLP CNc1nc([C@@H]2CCCC[N@@H+]2CC(=O)N(Cc2ccccc2)C(C)C)nc2c1CC[NH2+]C2 ZINC000072376579 556955082 /nfs/dbraw/zinc/95/50/82/556955082.db2.gz DJKXBSQSVGMBSU-QFIPXVFZSA-N 2 2 436.604 3.128 40 0 IGABLP CNc1nc([C@@H]2CCCC[N@H+]2CC(=O)N(Cc2ccccc2)C(C)C)nc2c1CC[NH2+]C2 ZINC000072376579 556955084 /nfs/dbraw/zinc/95/50/84/556955084.db2.gz DJKXBSQSVGMBSU-QFIPXVFZSA-N 2 2 436.604 3.128 40 0 IGABLP COc1ccc(C[N@@H+]2CCC[C@@](O)(COc3ccccc3)C2)cc1OCCn1cc[nH+]c1 ZINC000585270704 568617313 /nfs/dbraw/zinc/61/73/13/568617313.db2.gz IDULBBIMZKWXJZ-VWLOTQADSA-N 2 2 437.540 3.377 40 0 IGABLP COc1ccc(C[N@H+]2CCC[C@@](O)(COc3ccccc3)C2)cc1OCCn1cc[nH+]c1 ZINC000585270704 568617315 /nfs/dbraw/zinc/61/73/15/568617315.db2.gz IDULBBIMZKWXJZ-VWLOTQADSA-N 2 2 437.540 3.377 40 0 IGABLP Cc1cc(C)n(CCOc2ccc(C[N@@H+]3CC[C@@](O)(C[NH+]4CCC(F)(F)CC4)C3)cc2)n1 ZINC000585271225 568617591 /nfs/dbraw/zinc/61/75/91/568617591.db2.gz UYXFKATVGMQGAX-HSZRJFAPSA-N 2 2 448.558 3.247 40 0 IGABLP Cc1cc(C)n(CCOc2ccc(C[N@H+]3CC[C@@](O)(C[NH+]4CCC(F)(F)CC4)C3)cc2)n1 ZINC000585271225 568617595 /nfs/dbraw/zinc/61/75/95/568617595.db2.gz UYXFKATVGMQGAX-HSZRJFAPSA-N 2 2 448.558 3.247 40 0 IGABLP CC(C)C[C@@H]1[NH2+][C@H](C(=O)N2CC[NH+](C)CC2)Cc2cn(Cc3ccccn3)c3cccc1c23 ZINC000049171680 291354207 /nfs/dbraw/zinc/35/42/07/291354207.db2.gz IWPQVBXHMINLTJ-ZEQRLZLVSA-N 2 2 445.611 3.460 40 0 biogenic,in-vitro IGABLP CC[NH+](CC)CC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)C[NH+](CC)CC)ccc1-2 ZINC000001563792 555703233 /nfs/dbraw/zinc/70/32/33/555703233.db2.gz NATFCCOZXVPFHU-UHFFFAOYSA-N 2 2 436.556 3.459 40 0 IGABLP COc1ccc(C[N@@H+]2CCc3nc(-c4ccncc4)nc(N[C@@H](C)C[NH+](C)C)c3C2)cc1 ZINC000019455929 556765634 /nfs/dbraw/zinc/76/56/34/556765634.db2.gz GMXNQEQRJJONSH-SFHVURJKSA-N 2 2 432.572 3.468 40 0 IGABLP COc1ccc(C[N@H+]2CCc3nc(-c4ccncc4)nc(N[C@@H](C)C[NH+](C)C)c3C2)cc1 ZINC000019455929 556765636 /nfs/dbraw/zinc/76/56/36/556765636.db2.gz GMXNQEQRJJONSH-SFHVURJKSA-N 2 2 432.572 3.468 40 0 IGABLP Cc1cc(Nc2[nH+]cccc2C)cc([C@@H]2CCCN2C(=O)COCCN2CCCC2=O)[nH+]1 ZINC000072372638 556943416 /nfs/dbraw/zinc/94/34/16/556943416.db2.gz CTBLHUGTCRSXRY-NRFANRHFSA-N 2 2 437.544 3.140 40 0 IGABLP CSc1ccc([C@@H]2NC3=[NH+]CN(CCC[NH+](C)C)CN3c3nc4ccccc4n32)cc1 ZINC000013638212 556541446 /nfs/dbraw/zinc/54/14/46/556541446.db2.gz SNBFKQMVOFLRSM-OAQYLSRUSA-N 2 2 435.601 3.253 40 0 IGABLP Cc1cc(C)n(CCOc2ccc(C[N@@H+](C)C[C@]3(O)CCN(c4cccc[nH+]4)C3)cc2)n1 ZINC000257265133 556713070 /nfs/dbraw/zinc/71/30/70/556713070.db2.gz LXKWMQQHMIVOTK-RUZDIDTESA-N 2 2 435.572 3.047 40 0 IGABLP Cc1cc(C)n(CCOc2ccc(C[N@H+](C)C[C@]3(O)CCN(c4cccc[nH+]4)C3)cc2)n1 ZINC000257265133 556713075 /nfs/dbraw/zinc/71/30/75/556713075.db2.gz LXKWMQQHMIVOTK-RUZDIDTESA-N 2 2 435.572 3.047 40 0 IGABLP CNC(=O)c1cccc([C@@H]2CN(C(=O)C3(C)CC[NH+](Cc4ccccc4)CC3)CC[N@@H+]2C)c1 ZINC000257266781 556713365 /nfs/dbraw/zinc/71/33/65/556713365.db2.gz MENAMWWKJAKDGR-DEOSSOPVSA-N 2 2 448.611 3.164 40 0 IGABLP CNC(=O)c1cccc([C@@H]2CN(C(=O)C3(C)CC[NH+](Cc4ccccc4)CC3)CC[N@H+]2C)c1 ZINC000257266781 556713369 /nfs/dbraw/zinc/71/33/69/556713369.db2.gz MENAMWWKJAKDGR-DEOSSOPVSA-N 2 2 448.611 3.164 40 0 IGABLP Cc1ccc(=O)n(CC(=O)N2CCC[C@H](c3cc(Nc4[nH+]cccc4C)cc(C)[nH+]3)C2)n1 ZINC000072374972 556949638 /nfs/dbraw/zinc/94/96/38/556949638.db2.gz OGTVYEDIMNPVKX-IBGZPJMESA-N 2 2 432.528 3.108 40 0 IGABLP COc1cc(C[N@@H+]2CCC[C@](O)(COc3ccccc3)C2)ccc1OCCn1cc[nH+]c1 ZINC000257265343 556713023 /nfs/dbraw/zinc/71/30/23/556713023.db2.gz LYHMXRDDUUWUAQ-RUZDIDTESA-N 2 2 437.540 3.377 40 0 IGABLP COc1cc(C[N@H+]2CCC[C@](O)(COc3ccccc3)C2)ccc1OCCn1cc[nH+]c1 ZINC000257265343 556713024 /nfs/dbraw/zinc/71/30/24/556713024.db2.gz LYHMXRDDUUWUAQ-RUZDIDTESA-N 2 2 437.540 3.377 40 0 IGABLP COc1ccc(C[N@@H+]2CCc3nc(-c4ccncc4)nc(NCCC[NH+](C)C)c3C2)cc1 ZINC000019582381 556820143 /nfs/dbraw/zinc/82/01/43/556820143.db2.gz LMDNVCDKWMRRSN-UHFFFAOYSA-N 2 2 432.572 3.469 40 0 IGABLP COc1ccc(C[N@H+]2CCc3nc(-c4ccncc4)nc(NCCC[NH+](C)C)c3C2)cc1 ZINC000019582381 556820145 /nfs/dbraw/zinc/82/01/45/556820145.db2.gz LMDNVCDKWMRRSN-UHFFFAOYSA-N 2 2 432.572 3.469 40 0 IGABLP Cc1nc(NC2CCCC2)cc(CC2CCN(C(=O)C[N@@H+](C)Cc3ccccn3)CC2)[nH+]1 ZINC000019757691 556901655 /nfs/dbraw/zinc/90/16/55/556901655.db2.gz BATQOHPJUXABHX-UHFFFAOYSA-N 2 2 436.604 3.448 40 0 IGABLP Cc1nc(NC2CCCC2)cc(CC2CCN(C(=O)C[N@H+](C)Cc3ccccn3)CC2)[nH+]1 ZINC000019757691 556901657 /nfs/dbraw/zinc/90/16/57/556901657.db2.gz BATQOHPJUXABHX-UHFFFAOYSA-N 2 2 436.604 3.448 40 0 IGABLP C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc([NH+](C)C)cc1 ZINC000223277538 557455045 /nfs/dbraw/zinc/45/50/45/557455045.db2.gz ZPFQLUSQSGSXOS-GOTSBHOMSA-N 2 2 434.613 3.472 40 0 IGABLP CN(C(=O)c1ccc(OCC[NH+]2CCCCC2)cc1)[C@@H]1CCCC[C@@H](n2cc[nH+]c2)[C@@H]1O ZINC000257341019 568728978 /nfs/dbraw/zinc/72/89/78/568728978.db2.gz ZIMBRHQKFBRNGL-WXFUMESZSA-N 2 2 440.588 3.365 40 0 IGABLP Cc1cc(Nc2nncs2)cc([C@H]2CN(C(=O)CC[NH+]3CCC(C)CC3)CCO2)[nH+]1 ZINC000257343814 568730152 /nfs/dbraw/zinc/73/01/52/568730152.db2.gz ZUNICQPQSQQDPD-LJQANCHMSA-N 2 2 430.578 3.007 40 0 IGABLP C[NH+](C)CCCNc1nc(NCc2ccccc2Br)cc(-c2cccnc2)[nH+]1 ZINC000329041409 568810030 /nfs/dbraw/zinc/81/00/30/568810030.db2.gz SJIOYQNAHGQXOS-UHFFFAOYSA-N 2 2 441.377 3.121 40 0 IGABLP O=C(NCCCn1cc[nH+]c1)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1C(=O)c1ccc(F)cc1 ZINC000019372555 556749067 /nfs/dbraw/zinc/74/90/67/556749067.db2.gz LWVCYZHJQKDRDE-DHIUTWEWSA-N 2 2 434.515 3.160 40 0 IGABLP O=C(NCCCn1cc[nH+]c1)[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1C(=O)c1ccc(F)cc1 ZINC000019372555 556749068 /nfs/dbraw/zinc/74/90/68/556749068.db2.gz LWVCYZHJQKDRDE-DHIUTWEWSA-N 2 2 434.515 3.160 40 0 IGABLP Cc1ccc(=O)n(CC(=O)N2CCC[C@@H](c3cc(Nc4[nH+]cccc4C)cc(C)[nH+]3)C2)n1 ZINC000072374971 556949817 /nfs/dbraw/zinc/94/98/17/556949817.db2.gz OGTVYEDIMNPVKX-LJQANCHMSA-N 2 2 432.528 3.108 40 0 IGABLP COCCNc1[nH+]c(C2CC[NH+](CC(=O)Nc3cc(C)n(C)n3)CC2)cc2ccccc21 ZINC000257218332 568673401 /nfs/dbraw/zinc/67/34/01/568673401.db2.gz DCTKJGXXKJCNQQ-UHFFFAOYSA-N 2 2 436.560 3.153 40 0 IGABLP CNc1nc([C@H]2CCCC[N@@H+]2CC(=O)N(C(C)C)C2CCCCC2)nc2c1CC[NH2+]C2 ZINC000019754873 556898133 /nfs/dbraw/zinc/89/81/33/556898133.db2.gz YPMZEUXSHIKORX-OAQYLSRUSA-N 2 2 428.625 3.261 40 0 IGABLP CNc1nc([C@H]2CCCC[N@H+]2CC(=O)N(C(C)C)C2CCCCC2)nc2c1CC[NH2+]C2 ZINC000019754873 556898137 /nfs/dbraw/zinc/89/81/37/556898137.db2.gz YPMZEUXSHIKORX-OAQYLSRUSA-N 2 2 428.625 3.261 40 0 IGABLP C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc([NH+](C)C)cc1 ZINC000223277641 557454983 /nfs/dbraw/zinc/45/49/83/557454983.db2.gz ZPFQLUSQSGSXOS-XZOQPEGZSA-N 2 2 434.613 3.472 40 0 IGABLP Cc1cc(C)n(CCOc2ccc(C[N@@H+]3CC[C@](O)(C[NH+]4CCC(F)(F)CC4)C3)cc2)n1 ZINC000585271238 568617557 /nfs/dbraw/zinc/61/75/57/568617557.db2.gz UYXFKATVGMQGAX-QHCPKHFHSA-N 2 2 448.558 3.247 40 0 IGABLP Cc1cc(C)n(CCOc2ccc(C[N@H+]3CC[C@](O)(C[NH+]4CCC(F)(F)CC4)C3)cc2)n1 ZINC000585271238 568617559 /nfs/dbraw/zinc/61/75/59/568617559.db2.gz UYXFKATVGMQGAX-QHCPKHFHSA-N 2 2 448.558 3.247 40 0 IGABLP Cc1[nH]c2ccc(NC(=O)C[N@@H+]3CC[C@H]4[C@@H]3CCCC(=O)N4Cc3ccccc3)cc2[nH+]1 ZINC000257220608 568674556 /nfs/dbraw/zinc/67/45/56/568674556.db2.gz DLLGHKMSUKWPAO-GOTSBHOMSA-N 2 2 431.540 3.465 40 0 IGABLP Cc1[nH]c2ccc(NC(=O)C[N@H+]3CC[C@H]4[C@@H]3CCCC(=O)N4Cc3ccccc3)cc2[nH+]1 ZINC000257220608 568674558 /nfs/dbraw/zinc/67/45/58/568674558.db2.gz DLLGHKMSUKWPAO-GOTSBHOMSA-N 2 2 431.540 3.465 40 0 IGABLP Cc1nc(N)cc([C@]2(C)CCCN(C(=O)C3(Cc4ccccc4F)CC[NH+](C)CC3)C2)[nH+]1 ZINC000257251991 568689698 /nfs/dbraw/zinc/68/96/98/568689698.db2.gz JTDTZIOHOBRUDC-XMMPIXPASA-N 2 2 439.579 3.341 40 0 IGABLP C[NH+](C)CCCNc1nc(NCc2cccnc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328986453 568808570 /nfs/dbraw/zinc/80/85/70/568808570.db2.gz HYQBBCPQQYWNPB-UHFFFAOYSA-N 2 2 446.477 3.257 40 0 IGABLP C[NH+](C)CCCNc1nc(NCc2ccccc2Br)cc(-c2ccncc2)[nH+]1 ZINC000329008115 568808970 /nfs/dbraw/zinc/80/89/70/568808970.db2.gz LPMFFULYICYORV-UHFFFAOYSA-N 2 2 441.377 3.121 40 0 IGABLP O[C@@H]1CC[N@H+](Cc2nc(C3(O)CC[NH+](Cc4ccccc4C(F)(F)F)CC3)cs2)C1 ZINC000225465421 291363929 /nfs/dbraw/zinc/36/39/29/291363929.db2.gz OUAANEHAYCRHHA-MRXNPFEDSA-N 2 2 441.519 3.212 40 0 biogenic,in-vitro IGABLP O[C@@H]1CC[N@@H+](Cc2nc(C3(O)CC[NH+](Cc4ccccc4C(F)(F)F)CC3)cs2)C1 ZINC000225465421 291363930 /nfs/dbraw/zinc/36/39/30/291363930.db2.gz OUAANEHAYCRHHA-MRXNPFEDSA-N 2 2 441.519 3.212 40 0 biogenic,in-vitro IGABLP C[NH+](C)CCCNc1nc(NCc2ccco2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328987615 568808676 /nfs/dbraw/zinc/80/86/76/568808676.db2.gz IBSKGNJQKOTTAR-UHFFFAOYSA-N 2 2 435.450 3.455 40 0 IGABLP COC[C@H]1CCC[N@@H+]1Cc1nc(C2(O)CC[NH+](Cc3ccccc3OC)CC2)cs1 ZINC000225423032 291357217 /nfs/dbraw/zinc/35/72/17/291357217.db2.gz WWWGCIUNVXCRLB-LJQANCHMSA-N 2 2 431.602 3.246 40 0 biogenic,in-vitro IGABLP COC[C@H]1CCC[N@H+]1Cc1nc(C2(O)CC[NH+](Cc3ccccc3OC)CC2)cs1 ZINC000225423032 291357218 /nfs/dbraw/zinc/35/72/18/291357218.db2.gz WWWGCIUNVXCRLB-LJQANCHMSA-N 2 2 431.602 3.246 40 0 biogenic,in-vitro IGABLP CNc1nc([C@@H]2CCCC[N@@H+]2CC(=O)N(C(C)C)C2CCCCC2)nc2c1CC[NH2+]C2 ZINC000019754871 556898044 /nfs/dbraw/zinc/89/80/44/556898044.db2.gz YPMZEUXSHIKORX-NRFANRHFSA-N 2 2 428.625 3.261 40 0 IGABLP CNc1nc([C@@H]2CCCC[N@H+]2CC(=O)N(C(C)C)C2CCCCC2)nc2c1CC[NH2+]C2 ZINC000019754871 556898048 /nfs/dbraw/zinc/89/80/48/556898048.db2.gz YPMZEUXSHIKORX-NRFANRHFSA-N 2 2 428.625 3.261 40 0 IGABLP O=S(=O)(c1ccccc1)N1CCC2(C[NH+](C3CC[NH+](Cc4ccccc4)CC3)C2)C1 ZINC000096202416 557183035 /nfs/dbraw/zinc/18/30/35/557183035.db2.gz IBJHIYCZRSWXRR-UHFFFAOYSA-N 2 2 425.598 3.048 40 0 IGABLP C[NH+]1CCN(c2ccc(-c3noc([C@@H]4CCC[N@@H+]4Cc4ccc(F)c(F)c4)n3)cn2)CC1 ZINC000049155111 291356116 /nfs/dbraw/zinc/35/61/16/291356116.db2.gz CHSSEUOGACRXAZ-FQEVSTJZSA-N 2 2 440.498 3.499 40 0 biogenic,in-vitro IGABLP C[NH+]1CCN(c2ccc(-c3noc([C@@H]4CCC[N@H+]4Cc4ccc(F)c(F)c4)n3)cn2)CC1 ZINC000049155111 291356118 /nfs/dbraw/zinc/35/61/18/291356118.db2.gz CHSSEUOGACRXAZ-FQEVSTJZSA-N 2 2 440.498 3.499 40 0 biogenic,in-vitro IGABLP COC[C@H]1CCC[N@@H+]1Cc1nc(C2(O)CC[NH+](Cc3ccc(OC)cc3)CC2)cs1 ZINC000225465871 291357207 /nfs/dbraw/zinc/35/72/07/291357207.db2.gz SSCXMVHWOXKXSQ-LJQANCHMSA-N 2 2 431.602 3.246 40 0 biogenic,in-vitro IGABLP COC[C@H]1CCC[N@H+]1Cc1nc(C2(O)CC[NH+](Cc3ccc(OC)cc3)CC2)cs1 ZINC000225465871 291357208 /nfs/dbraw/zinc/35/72/08/291357208.db2.gz SSCXMVHWOXKXSQ-LJQANCHMSA-N 2 2 431.602 3.246 40 0 biogenic,in-vitro IGABLP Cc1cc(Nc2[nH+]cccc2C)cc([C@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)[nH+]1 ZINC000072375056 556950479 /nfs/dbraw/zinc/95/04/79/556950479.db2.gz JRELOLNVRWKKGJ-KRWDZBQOSA-N 2 2 426.546 3.139 40 0 IGABLP COc1cc(C[NH2+]CC[NH2+]C[C@H](C)O)cc(Br)c1OCc1ccc(F)cc1 ZINC000023469508 557314773 /nfs/dbraw/zinc/31/47/73/557314773.db2.gz IZKRXPJYNGWVKX-AWEZNQCLSA-N 2 2 441.341 3.236 40 0 IGABLP C[NH+]1CCC(Cc2ccccc2)(C(=O)N2CCOC[C@H](Cc3ccc4[nH+]ccn4c3)C2)CC1 ZINC000257221865 568675274 /nfs/dbraw/zinc/67/52/74/568675274.db2.gz DQVWYGCQJCPNKI-XMMPIXPASA-N 2 2 446.595 3.307 40 0 IGABLP Cc1cc(Nc2[nH+]cccc2C)cc([C@@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)[nH+]1 ZINC000072375055 556950442 /nfs/dbraw/zinc/95/04/42/556950442.db2.gz JRELOLNVRWKKGJ-QGZVFWFLSA-N 2 2 426.546 3.139 40 0 IGABLP COc1cc(C[NH2+]CC[NH2+]C[C@H](C)O)cc(Br)c1OCc1ccccc1F ZINC000023469518 557314631 /nfs/dbraw/zinc/31/46/31/557314631.db2.gz KGAHAPJBQZPTLT-AWEZNQCLSA-N 2 2 441.341 3.236 40 0 IGABLP CC(C)(C)Nc1nc(NCC[NH+]2CCOCC2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328961100 569582961 /nfs/dbraw/zinc/58/29/61/569582961.db2.gz BBWMINVKTCHAAB-UHFFFAOYSA-N 2 2 439.482 3.997 40 0 IGABLP COc1ccc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccc(N4CC[NH+](C)CC4)nc3)no2)cc1 ZINC000049155093 291358747 /nfs/dbraw/zinc/35/87/47/291358747.db2.gz LIFZPTDKXNYWDI-NRFANRHFSA-N 2 2 434.544 3.229 40 0 biogenic,in-vitro IGABLP COc1ccc(C[N@H+]2CCC[C@H]2c2nc(-c3ccc(N4CC[NH+](C)CC4)nc3)no2)cc1 ZINC000049155093 291358749 /nfs/dbraw/zinc/35/87/49/291358749.db2.gz LIFZPTDKXNYWDI-NRFANRHFSA-N 2 2 434.544 3.229 40 0 biogenic,in-vitro IGABLP Cc1[nH+]ccn1[C@@H](C)CC(=O)NC1CC[NH+](Cc2cc(-c3ccccc3F)nn2C)CC1 ZINC000019287634 556728241 /nfs/dbraw/zinc/72/82/41/556728241.db2.gz BIFAGZPVULWGBG-KRWDZBQOSA-N 2 2 438.551 3.463 40 0 IGABLP CCN(CC[NH+](C)C)c1nc(-c2ccncc2)nc2c1C[N@H+](Cc1ccc(OC)cc1)CC2 ZINC000019526592 556784858 /nfs/dbraw/zinc/78/48/58/556784858.db2.gz LAVUYZSNMKQZHA-UHFFFAOYSA-N 2 2 446.599 3.493 40 0 IGABLP CCN(CC[NH+](C)C)c1nc(-c2ccncc2)nc2c1C[N@@H+](Cc1ccc(OC)cc1)CC2 ZINC000019526592 556784862 /nfs/dbraw/zinc/78/48/62/556784862.db2.gz LAVUYZSNMKQZHA-UHFFFAOYSA-N 2 2 446.599 3.493 40 0 IGABLP CCOc1cc(C[NH2+]CC[NH2+]C[C@H](C)O)cc(Br)c1OCc1ccccc1 ZINC000023471953 557314973 /nfs/dbraw/zinc/31/49/73/557314973.db2.gz GWCXLQWCXSRTEY-INIZCTEOSA-N 2 2 437.378 3.487 40 0 IGABLP CC(=O)N1C[C@H](c2ccccc2)[C@H]2C[N@H+](CC(=O)Nc3ccc4[nH]c(C)[nH+]c4c3)CC[C@H]21 ZINC000257327782 568723296 /nfs/dbraw/zinc/72/32/96/568723296.db2.gz XCSNYVUZPPZBQA-PQNGQFLHSA-N 2 2 431.540 3.146 40 0 IGABLP CC(=O)N1C[C@H](c2ccccc2)[C@H]2C[N@@H+](CC(=O)Nc3ccc4[nH]c(C)[nH+]c4c3)CC[C@H]21 ZINC000257327782 568723298 /nfs/dbraw/zinc/72/32/98/568723298.db2.gz XCSNYVUZPPZBQA-PQNGQFLHSA-N 2 2 431.540 3.146 40 0 IGABLP CC(C)C[C@@H]1[NH2+][C@H](C(=O)N2CC[NH+](C)CC2)Cc2cn(Cc3cccnc3)c3cccc1c23 ZINC000049171592 291354215 /nfs/dbraw/zinc/35/42/15/291354215.db2.gz NHPHVXDZZWUXGO-ZEQRLZLVSA-N 2 2 445.611 3.460 40 0 biogenic,in-vitro IGABLP COc1cccc(C[NH2+]C2(Cc3cc(C[NH+]4CCN(c5ccccc5)CC4)on3)COC2)c1 ZINC000067898446 291359077 /nfs/dbraw/zinc/35/90/77/291359077.db2.gz DXFFBSSHGJZMOG-UHFFFAOYSA-N 2 2 448.567 3.107 40 0 biogenic,in-vitro IGABLP Cc1cc(Cn2cc3c4c2cccc4[C@H](CC(C)C)[NH2+][C@H](C(=O)N2CC[NH+](C)CC2)C3)no1 ZINC000049171918 291360077 /nfs/dbraw/zinc/36/00/77/291360077.db2.gz IBWSWWZTOPJDCR-GOTSBHOMSA-N 2 2 449.599 3.362 40 0 biogenic,in-vitro IGABLP O[C@@H]1CC[N@H+](Cc2nc(C3(O)CC[NH+](Cc4ccc(C(F)(F)F)cc4)CC3)cs2)C1 ZINC000225465325 291363944 /nfs/dbraw/zinc/36/39/44/291363944.db2.gz PIAMOKBTTBOYCM-QGZVFWFLSA-N 2 2 441.519 3.212 40 0 biogenic,in-vitro IGABLP O[C@@H]1CC[N@@H+](Cc2nc(C3(O)CC[NH+](Cc4ccc(C(F)(F)F)cc4)CC3)cs2)C1 ZINC000225465325 291363945 /nfs/dbraw/zinc/36/39/45/291363945.db2.gz PIAMOKBTTBOYCM-QGZVFWFLSA-N 2 2 441.519 3.212 40 0 biogenic,in-vitro IGABLP O=C(CCCn1cc[nH+]c1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](C1CCCC1)C2 ZINC000019403590 556754180 /nfs/dbraw/zinc/75/41/80/556754180.db2.gz ZKJDPGMDPBGRMP-NRFANRHFSA-N 2 2 438.576 3.213 40 0 IGABLP O=C(CCCn1cc[nH+]c1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CC[N@H+](C1CCCC1)C2 ZINC000019403590 556754184 /nfs/dbraw/zinc/75/41/84/556754184.db2.gz ZKJDPGMDPBGRMP-NRFANRHFSA-N 2 2 438.576 3.213 40 0 IGABLP COc1cc(C[NH2+]CC[NH2+]C[C@@H](C)O)cc(Br)c1OCc1ccccc1F ZINC000023469516 557314754 /nfs/dbraw/zinc/31/47/54/557314754.db2.gz KGAHAPJBQZPTLT-CQSZACIVSA-N 2 2 441.341 3.236 40 0 IGABLP COc1ccc(C[N@@H+]2CCC[C@](O)(COc3ccccc3)C2)cc1OCCn1cc[nH+]c1 ZINC000585270700 568617265 /nfs/dbraw/zinc/61/72/65/568617265.db2.gz IDULBBIMZKWXJZ-RUZDIDTESA-N 2 2 437.540 3.377 40 0 IGABLP COc1ccc(C[N@H+]2CCC[C@](O)(COc3ccccc3)C2)cc1OCCn1cc[nH+]c1 ZINC000585270700 568617266 /nfs/dbraw/zinc/61/72/66/568617266.db2.gz IDULBBIMZKWXJZ-RUZDIDTESA-N 2 2 437.540 3.377 40 0 IGABLP C[NH+](C)CCCNc1nc(NCc2ccc(Br)cc2)cc(-c2cccnc2)[nH+]1 ZINC000328974790 568808231 /nfs/dbraw/zinc/80/82/31/568808231.db2.gz FGOOWIGQICMANY-UHFFFAOYSA-N 2 2 441.377 3.121 40 0 IGABLP O=C(NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1 ZINC000008636246 291361635 /nfs/dbraw/zinc/36/16/35/291361635.db2.gz FYNRVXULPGGACF-WRALFONMSA-N 2 2 433.600 3.341 40 0 biogenic,in-vitro IGABLP Cc1cccc(Nc2cc(C)[nH+]c(C3CCN(S(=O)(=O)c4cn(C)cn4)CC3)c2)[nH+]1 ZINC000257217437 568672974 /nfs/dbraw/zinc/67/29/74/568672974.db2.gz CYXVSHOTSWXREB-UHFFFAOYSA-N 2 2 426.546 3.139 40 0 IGABLP Cc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3C[NH+]2CCc3ccccc3C2)cc1 ZINC000012602414 525578579 /nfs/dbraw/zinc/57/85/79/525578579.db2.gz AGQMLUMCJDMVNW-OEMFJLHTSA-N 2 2 439.625 3.042 40 0 biogenic,in-vitro IGABLP Cc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3C[NH+]2CCc3ccccc3C2)cc1 ZINC000012602414 525578582 /nfs/dbraw/zinc/57/85/82/525578582.db2.gz AGQMLUMCJDMVNW-OEMFJLHTSA-N 2 2 439.625 3.042 40 0 biogenic,in-vitro IGABLP Cc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000012602414 525578584 /nfs/dbraw/zinc/57/85/84/525578584.db2.gz AGQMLUMCJDMVNW-OEMFJLHTSA-N 2 2 439.625 3.042 40 0 biogenic,in-vitro IGABLP Cc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C[N@H+]2CCc3ccccc3C2)cc1 ZINC000012602414 525578585 /nfs/dbraw/zinc/57/85/85/525578585.db2.gz AGQMLUMCJDMVNW-OEMFJLHTSA-N 2 2 439.625 3.042 40 0 biogenic,in-vitro IGABLP COc1cc(C[NH+]2CCC(O)(c3ccc(C)cc3)CC2)ccc1OCC[NH+]1CCOCC1 ZINC000019208595 556708210 /nfs/dbraw/zinc/70/82/10/556708210.db2.gz KBKFSKGNJYBXGL-UHFFFAOYSA-N 2 2 440.584 3.198 40 0 IGABLP CCN(CC[NH+](C)C)c1nc(-c2ccccn2)nc2c1C[N@H+](Cc1ccc(OC)cc1)CC2 ZINC000019526589 556784991 /nfs/dbraw/zinc/78/49/91/556784991.db2.gz QDZMDBUZCAUGMO-UHFFFAOYSA-N 2 2 446.599 3.493 40 0 IGABLP CCN(CC[NH+](C)C)c1nc(-c2ccccn2)nc2c1C[N@@H+](Cc1ccc(OC)cc1)CC2 ZINC000019526589 556784993 /nfs/dbraw/zinc/78/49/93/556784993.db2.gz QDZMDBUZCAUGMO-UHFFFAOYSA-N 2 2 446.599 3.493 40 0 IGABLP Cc1nnc(Nc2cc(C)[nH+]c([C@H]3CN(C(=O)CC[NH+]4CCC(C)CC4)CCO3)c2)s1 ZINC000257240268 568683638 /nfs/dbraw/zinc/68/36/38/568683638.db2.gz HSUKETKETBPUHA-HXUWFJFHSA-N 2 2 444.605 3.315 40 0 IGABLP CC(C)c1[nH+]ccn1CC1(O)CCN(C(=O)[C@@H]2CCC[N@@H+]2Cc2cccc(F)c2)CC1 ZINC000019454443 556764685 /nfs/dbraw/zinc/76/46/85/556764685.db2.gz ULCIVJVRXKFBIK-NRFANRHFSA-N 2 2 428.552 3.164 40 0 IGABLP CC(C)c1[nH+]ccn1CC1(O)CCN(C(=O)[C@@H]2CCC[N@H+]2Cc2cccc(F)c2)CC1 ZINC000019454443 556764688 /nfs/dbraw/zinc/76/46/88/556764688.db2.gz ULCIVJVRXKFBIK-NRFANRHFSA-N 2 2 428.552 3.164 40 0 IGABLP COc1ccc(C[NH+]2CCC(O)(c3ccccc3OC)CC2)cc1C[NH+]1CCOCC1 ZINC000019569252 556809481 /nfs/dbraw/zinc/80/94/81/556809481.db2.gz CKPNMUSPLBGNGS-UHFFFAOYSA-N 2 2 426.557 3.020 40 0 IGABLP Cc1nc(N)cc(CC2CCN(C(=O)[C@H]3CCCC[N@@H+]3Cc3cccc(F)c3)CC2)[nH+]1 ZINC000019758794 556902308 /nfs/dbraw/zinc/90/23/08/556902308.db2.gz FQJAHXYRODWKMK-JOCHJYFZSA-N 2 2 425.552 3.342 40 0 IGABLP Cc1nc(N)cc(CC2CCN(C(=O)[C@H]3CCCC[N@H+]3Cc3cccc(F)c3)CC2)[nH+]1 ZINC000019758794 556902313 /nfs/dbraw/zinc/90/23/13/556902313.db2.gz FQJAHXYRODWKMK-JOCHJYFZSA-N 2 2 425.552 3.342 40 0 IGABLP CC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2C[N@H+](CC(=O)Nc3ccc4[nH]c(C)[nH+]c4c3)CC[C@H]21 ZINC000257226023 568676979 /nfs/dbraw/zinc/67/69/79/568676979.db2.gz FIUMOWBMKDZOBO-PQNGQFLHSA-N 2 2 449.530 3.285 40 0 IGABLP Cc1nnc(Nc2cc(C)[nH+]c([C@@H]3CN(C(=O)CC[NH+]4CCC(C)CC4)CCO3)c2)s1 ZINC000257240267 568683844 /nfs/dbraw/zinc/68/38/44/568683844.db2.gz HSUKETKETBPUHA-FQEVSTJZSA-N 2 2 444.605 3.315 40 0 IGABLP C[NH+](C)CCCNc1nc(NCc2cccc(Br)c2)cc(-c2ccncc2)[nH+]1 ZINC000328968103 568807963 /nfs/dbraw/zinc/80/79/63/568807963.db2.gz CYBJUMTYYASUKK-UHFFFAOYSA-N 2 2 441.377 3.121 40 0 IGABLP COc1ccc(C[N@@H+]2CCc3nc(-c4ccncc4)nc(N[C@H](C)C[NH+](C)C)c3C2)cc1 ZINC000019455931 556765601 /nfs/dbraw/zinc/76/56/01/556765601.db2.gz GMXNQEQRJJONSH-GOSISDBHSA-N 2 2 432.572 3.468 40 0 IGABLP COc1ccc(C[N@H+]2CCc3nc(-c4ccncc4)nc(N[C@H](C)C[NH+](C)C)c3C2)cc1 ZINC000019455931 556765603 /nfs/dbraw/zinc/76/56/03/556765603.db2.gz GMXNQEQRJJONSH-GOSISDBHSA-N 2 2 432.572 3.468 40 0 IGABLP Cc1[nH+]c(-c2cc(C(=O)N3CCC[N@@H+](C)CC3)c3ccccn23)cn1Cc1cccnc1 ZINC000096266826 557192391 /nfs/dbraw/zinc/19/23/91/557192391.db2.gz UBMFLOCWNFDXBH-UHFFFAOYSA-N 2 2 428.540 3.332 40 0 IGABLP Cc1[nH+]c(-c2cc(C(=O)N3CCC[N@H+](C)CC3)c3ccccn23)cn1Cc1cccnc1 ZINC000096266826 557192397 /nfs/dbraw/zinc/19/23/97/557192397.db2.gz UBMFLOCWNFDXBH-UHFFFAOYSA-N 2 2 428.540 3.332 40 0 IGABLP COCCCNC(=O)[C@@H]1Cc2cn(Cc3[nH+]ccn3C)c3cccc(c23)[C@H](CC(C)C)[NH2+]1 ZINC000049171989 291356730 /nfs/dbraw/zinc/35/67/30/291356730.db2.gz ZTKYATLVUNKHHA-SFTDATJTSA-N 2 2 437.588 3.177 40 0 biogenic,in-vitro IGABLP O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000038831413 556622141 /nfs/dbraw/zinc/62/21/41/556622141.db2.gz BIKLABJPQHGVNX-UHFFFAOYSA-N 2 2 425.548 3.186 40 0 IGABLP Cc1[nH+]ccn1C[C@H](C)C(=O)NC1CC[NH+](Cc2cc(-c3ccccc3F)nn2C)CC1 ZINC000019287759 556728475 /nfs/dbraw/zinc/72/84/75/556728475.db2.gz KBQXFPOWDQLCEO-KRWDZBQOSA-N 2 2 438.551 3.148 40 0 IGABLP COc1cc(C[N@H+](Cc2cccnc2)C2CC(C)(C)[NH2+]C(C)(C)C2)ccc1OCC(N)=O ZINC000019460993 556767444 /nfs/dbraw/zinc/76/74/44/556767444.db2.gz VRMTYPMTLJKIBV-UHFFFAOYSA-N 2 2 440.588 3.266 40 0 IGABLP COc1cc(C[N@@H+](Cc2cccnc2)C2CC(C)(C)[NH2+]C(C)(C)C2)ccc1OCC(N)=O ZINC000019460993 556767448 /nfs/dbraw/zinc/76/74/48/556767448.db2.gz VRMTYPMTLJKIBV-UHFFFAOYSA-N 2 2 440.588 3.266 40 0 IGABLP C[NH+](C)C[C@@H]1C[N@H+](Cc2cc3c(cc2Cl)OCO3)C[C@H]1c1ccnc(N2CCCC2)n1 ZINC000019583326 556820774 /nfs/dbraw/zinc/82/07/74/556820774.db2.gz HZBZXHHXAPPYGB-QZTJIDSGSA-N 2 2 443.979 3.236 40 0 IGABLP C[NH+](C)C[C@@H]1C[N@@H+](Cc2cc3c(cc2Cl)OCO3)C[C@H]1c1ccnc(N2CCCC2)n1 ZINC000019583326 556820776 /nfs/dbraw/zinc/82/07/76/556820776.db2.gz HZBZXHHXAPPYGB-QZTJIDSGSA-N 2 2 443.979 3.236 40 0 IGABLP Cc1[nH]c2ccc(NC(=O)C[C@@H]3CCCN(C(=O)C[N@@H+]4CCc5ccccc5C4)C3)cc2[nH+]1 ZINC000257248616 568687858 /nfs/dbraw/zinc/68/78/58/568687858.db2.gz JELYHZINEAAEOQ-IBGZPJMESA-N 2 2 445.567 3.497 40 0 IGABLP Cc1[nH]c2ccc(NC(=O)C[C@@H]3CCCN(C(=O)C[N@H+]4CCc5ccccc5C4)C3)cc2[nH+]1 ZINC000257248616 568687859 /nfs/dbraw/zinc/68/78/59/568687859.db2.gz JELYHZINEAAEOQ-IBGZPJMESA-N 2 2 445.567 3.497 40 0 IGABLP C[NH+]1CCC(Cc2cccc(F)c2)(C(=O)N2CCC[C@@H]2c2cncc(-n3cc[nH+]c3)n2)CC1 ZINC000257333753 568726070 /nfs/dbraw/zinc/72/60/70/568726070.db2.gz YCXOOINTFIJJSY-JOCHJYFZSA-N 2 2 448.546 3.420 40 0 IGABLP O=C(NCc1cccc(C[NH+]2CCOCC2)c1)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000038831419 556622073 /nfs/dbraw/zinc/62/20/73/556622073.db2.gz PUJHMQPLWRFYLS-UHFFFAOYSA-N 2 2 425.548 3.186 40 0 IGABLP COc1ccc(C[N@@H+]2C[C@@H](c3ccccn3)[C@]3(C2)CCCCC(=O)N3)cc1Cn1cc[nH+]c1 ZINC000019559496 556801219 /nfs/dbraw/zinc/80/12/19/556801219.db2.gz PUGFKSDGRRFQCW-BKMJKUGQSA-N 2 2 445.567 3.363 40 0 IGABLP COc1ccc(C[N@H+]2C[C@@H](c3ccccn3)[C@]3(C2)CCCCC(=O)N3)cc1Cn1cc[nH+]c1 ZINC000019559496 556801221 /nfs/dbraw/zinc/80/12/21/556801221.db2.gz PUGFKSDGRRFQCW-BKMJKUGQSA-N 2 2 445.567 3.363 40 0 IGABLP CNc1nc([C@H]2CCCC[N@@H+]2CC(=O)N(Cc2ccccc2)C(C)C)nc2c1CC[NH2+]C2 ZINC000072376578 556955060 /nfs/dbraw/zinc/95/50/60/556955060.db2.gz DJKXBSQSVGMBSU-JOCHJYFZSA-N 2 2 436.604 3.128 40 0 IGABLP CNc1nc([C@H]2CCCC[N@H+]2CC(=O)N(Cc2ccccc2)C(C)C)nc2c1CC[NH2+]C2 ZINC000072376578 556955062 /nfs/dbraw/zinc/95/50/62/556955062.db2.gz DJKXBSQSVGMBSU-JOCHJYFZSA-N 2 2 436.604 3.128 40 0 IGABLP Cn1[nH]c2c(c1=O)C[N@H+](Cc1ccc3c(c1)OCO3)CC21CC[NH+](Cc2ccccc2)CC1 ZINC000306130417 568766240 /nfs/dbraw/zinc/76/62/40/568766240.db2.gz JFVOJYGTFCWJOV-UHFFFAOYSA-N 2 2 446.551 3.404 40 0 IGABLP Cn1[nH]c2c(c1=O)C[N@@H+](Cc1ccc3c(c1)OCO3)CC21CC[NH+](Cc2ccccc2)CC1 ZINC000306130417 568766242 /nfs/dbraw/zinc/76/62/42/568766242.db2.gz JFVOJYGTFCWJOV-UHFFFAOYSA-N 2 2 446.551 3.404 40 0 IGABLP C[NH+](C)CCCNc1nc(NCc2ccccn2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329028645 568809733 /nfs/dbraw/zinc/80/97/33/568809733.db2.gz PWJIBZDVUJIZQX-UHFFFAOYSA-N 2 2 446.477 3.257 40 0 IGABLP Cc1cc(C)n(CCOc2ccc(C[N@@H+](C)C[C@@]3(O)CCN(c4cccc[nH+]4)C3)cc2)n1 ZINC000257265134 556712944 /nfs/dbraw/zinc/71/29/44/556712944.db2.gz LXKWMQQHMIVOTK-VWLOTQADSA-N 2 2 435.572 3.047 40 0 IGABLP Cc1cc(C)n(CCOc2ccc(C[N@H+](C)C[C@@]3(O)CCN(c4cccc[nH+]4)C3)cc2)n1 ZINC000257265134 556712946 /nfs/dbraw/zinc/71/29/46/556712946.db2.gz LXKWMQQHMIVOTK-VWLOTQADSA-N 2 2 435.572 3.047 40 0 IGABLP O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccccc2)on1)N1CCN(c2cccc[nH+]2)CC1 ZINC000008623665 291361139 /nfs/dbraw/zinc/36/11/39/291361139.db2.gz KCCBDMQGZBDZMW-VXKWHMMOSA-N 2 2 445.567 3.244 40 0 biogenic,in-vitro IGABLP Cc1[nH+]ccn1[C@H](C)CC(=O)NC1CC[NH+](Cc2cc(-c3ccccc3F)nn2C)CC1 ZINC000019287636 556728222 /nfs/dbraw/zinc/72/82/22/556728222.db2.gz BIFAGZPVULWGBG-QGZVFWFLSA-N 2 2 438.551 3.463 40 0 IGABLP C[NH+](C)CCCNc1nc(NCc2ccc(Br)cc2)cc(-c2ccncc2)[nH+]1 ZINC000328973127 568808213 /nfs/dbraw/zinc/80/82/13/568808213.db2.gz DYVTYOYICQLZJA-UHFFFAOYSA-N 2 2 441.377 3.121 40 0 IGABLP C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc([NH+](C)C)cc1 ZINC000223277585 557455082 /nfs/dbraw/zinc/45/50/82/557455082.db2.gz ZPFQLUSQSGSXOS-PKTZIBPZSA-N 2 2 434.613 3.472 40 0 IGABLP CN(C)c1ccc(C(=O)NC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3C[NH+]2CCc3ccccc3C2)cc1 ZINC000008636220 291355805 /nfs/dbraw/zinc/35/58/05/291355805.db2.gz GNBYPYURLYHSMX-LLZJGCNPSA-N 2 2 432.612 3.251 40 0 biogenic,in-vitro IGABLP CN(C)c1ccc(C(=O)NC[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3C[NH+]2CCc3ccccc3C2)cc1 ZINC000008636220 291355808 /nfs/dbraw/zinc/35/58/08/291355808.db2.gz GNBYPYURLYHSMX-LLZJGCNPSA-N 2 2 432.612 3.251 40 0 biogenic,in-vitro IGABLP CN(C)c1ccc(C(=O)NC[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000008636220 291355811 /nfs/dbraw/zinc/35/58/11/291355811.db2.gz GNBYPYURLYHSMX-LLZJGCNPSA-N 2 2 432.612 3.251 40 0 biogenic,in-vitro IGABLP CN(C)c1ccc(C(=O)NC[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C[N@H+]2CCc3ccccc3C2)cc1 ZINC000008636220 291355816 /nfs/dbraw/zinc/35/58/16/291355816.db2.gz GNBYPYURLYHSMX-LLZJGCNPSA-N 2 2 432.612 3.251 40 0 biogenic,in-vitro IGABLP CSc1ccc([C@H]2NC3=[NH+]CN(CCC[NH+](C)C)CN3c3nc4ccccc4n32)cc1 ZINC000013638215 556541625 /nfs/dbraw/zinc/54/16/25/556541625.db2.gz SNBFKQMVOFLRSM-NRFANRHFSA-N 2 2 435.601 3.253 40 0 IGABLP O=C(NCc1cccc(C[NH+]2CCOCC2)c1)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000038831439 556622061 /nfs/dbraw/zinc/62/20/61/556622061.db2.gz SFPWAYBGQWJCFE-UHFFFAOYSA-N 2 2 425.548 3.186 40 0 IGABLP Cc1cc(NC(=O)c2ccc3nnc([C@@H]4C[N@@H+](CC5CC5)CCN4C(C)C)n3c2)cc[nH+]1 ZINC000096088398 557168897 /nfs/dbraw/zinc/16/88/97/557168897.db2.gz TUOGCNXUGQEOSA-NRFANRHFSA-N 2 2 433.560 3.162 40 0 IGABLP Cc1cc(NC(=O)c2ccc3nnc([C@@H]4C[N@H+](CC5CC5)CCN4C(C)C)n3c2)cc[nH+]1 ZINC000096088398 557168899 /nfs/dbraw/zinc/16/88/99/557168899.db2.gz TUOGCNXUGQEOSA-NRFANRHFSA-N 2 2 433.560 3.162 40 0 IGABLP CCOc1cc(C[NH2+]CC[NH2+]C[C@@H](C)O)cc(Br)c1OCc1ccccc1 ZINC000023471949 557315034 /nfs/dbraw/zinc/31/50/34/557315034.db2.gz GWCXLQWCXSRTEY-MRXNPFEDSA-N 2 2 437.378 3.487 40 0 IGABLP Cc1ccccc1C[NH+]1CCC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC1 ZINC000009062916 569219833 /nfs/dbraw/zinc/21/98/33/569219833.db2.gz WUHFDMZUANQVQK-UHFFFAOYSA-N 2 2 435.568 3.280 40 0 IGABLP CNC(=O)c1cccc([C@H]2CN(C(=O)C3(C)CC[NH+](Cc4ccccc4)CC3)CC[N@@H+]2C)c1 ZINC000257266782 556713319 /nfs/dbraw/zinc/71/33/19/556713319.db2.gz MENAMWWKJAKDGR-XMMPIXPASA-N 2 2 448.611 3.164 40 0 IGABLP CNC(=O)c1cccc([C@H]2CN(C(=O)C3(C)CC[NH+](Cc4ccccc4)CC3)CC[N@H+]2C)c1 ZINC000257266782 556713320 /nfs/dbraw/zinc/71/33/20/556713320.db2.gz MENAMWWKJAKDGR-XMMPIXPASA-N 2 2 448.611 3.164 40 0 IGABLP COc1cc(C[NH+]2CCC(O)(c3cccc(C)c3)CC2)ccc1OCC[NH+]1CCOCC1 ZINC000019234517 556718843 /nfs/dbraw/zinc/71/88/43/556718843.db2.gz HXDLWVPPBBWHAU-UHFFFAOYSA-N 2 2 440.584 3.198 40 0 IGABLP Cc1[nH+]ccn1C[C@@H](C)C(=O)NC1CC[NH+](Cc2cc(-c3ccccc3F)nn2C)CC1 ZINC000019287761 556728431 /nfs/dbraw/zinc/72/84/31/556728431.db2.gz KBQXFPOWDQLCEO-QGZVFWFLSA-N 2 2 438.551 3.148 40 0 IGABLP CC(C)c1[nH+]ccn1CC1(O)CCN(C(=O)[C@H]2CCC[N@@H+]2Cc2cccc(F)c2)CC1 ZINC000019454445 556764598 /nfs/dbraw/zinc/76/45/98/556764598.db2.gz ULCIVJVRXKFBIK-OAQYLSRUSA-N 2 2 428.552 3.164 40 0 IGABLP CC(C)c1[nH+]ccn1CC1(O)CCN(C(=O)[C@H]2CCC[N@H+]2Cc2cccc(F)c2)CC1 ZINC000019454445 556764603 /nfs/dbraw/zinc/76/46/03/556764603.db2.gz ULCIVJVRXKFBIK-OAQYLSRUSA-N 2 2 428.552 3.164 40 0 IGABLP C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc([NH+](C)C)cc1 ZINC000223277697 557454956 /nfs/dbraw/zinc/45/49/56/557454956.db2.gz ZPFQLUSQSGSXOS-DHIUTWEWSA-N 2 2 434.613 3.472 40 0 IGABLP