smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCC[N@H+](CC(=O)N1CCS[C@H]1c1ccc(OC)cc1)Cc1ccccc1F ZINC000035843564 523237623 /nfs/dbraw/zinc/23/76/23/523237623.db2.gz UTCQBELQLOZHEI-QHCPKHFHSA-N 1 2 432.561 3.947 10 0 IHAELO COCCC[N@@H+](CC(=O)N1CCS[C@H]1c1ccc(OC)cc1)Cc1ccccc1F ZINC000035843564 523237634 /nfs/dbraw/zinc/23/76/34/523237634.db2.gz UTCQBELQLOZHEI-QHCPKHFHSA-N 1 2 432.561 3.947 10 0 IHAELO O=C(CC[C@H]1CCCN(C(=O)c2cc3ccccc3o2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012464423 526568996 /nfs/dbraw/zinc/56/89/96/526568996.db2.gz FMYMBZZSXUMVHF-HXUWFJFHSA-N 1 2 446.551 3.809 10 0 IHAELO C[N@H+](CC(=O)N1CCC[C@H](C(=O)c2ccc3c4c(cccc42)CC3)C1)Cc1ccncc1 ZINC000012319312 522434226 /nfs/dbraw/zinc/43/42/26/522434226.db2.gz FNMKHTAAQXVHBI-QFIPXVFZSA-N 1 2 427.548 3.887 10 0 IHAELO C[N@@H+](CC(=O)N1CCC[C@H](C(=O)c2ccc3c4c(cccc42)CC3)C1)Cc1ccncc1 ZINC000012319312 522434236 /nfs/dbraw/zinc/43/42/36/522434236.db2.gz FNMKHTAAQXVHBI-QFIPXVFZSA-N 1 2 427.548 3.887 10 0 IHAELO C[N@H+](CC(=O)N1CCC[C@@H](C(=O)c2ccc3c4c(cccc42)CC3)C1)Cc1ccncc1 ZINC000012319310 522436054 /nfs/dbraw/zinc/43/60/54/522436054.db2.gz FNMKHTAAQXVHBI-JOCHJYFZSA-N 1 2 427.548 3.887 10 0 IHAELO C[N@@H+](CC(=O)N1CCC[C@@H](C(=O)c2ccc3c4c(cccc42)CC3)C1)Cc1ccncc1 ZINC000012319310 522436066 /nfs/dbraw/zinc/43/60/66/522436066.db2.gz FNMKHTAAQXVHBI-JOCHJYFZSA-N 1 2 427.548 3.887 10 0 IHAELO C[N@@H+]1CCN(C(=O)c2cc(COc3cccc4cnccc43)on2)C[C@H]1c1ccccc1 ZINC000020600127 523881358 /nfs/dbraw/zinc/88/13/58/523881358.db2.gz NCNKAZXPJFBFPK-QHCPKHFHSA-N 1 2 428.492 3.931 10 0 IHAELO C[N@H+]1CCN(C(=O)c2cc(COc3cccc4cnccc43)on2)C[C@H]1c1ccccc1 ZINC000020600127 523881366 /nfs/dbraw/zinc/88/13/66/523881366.db2.gz NCNKAZXPJFBFPK-QHCPKHFHSA-N 1 2 428.492 3.931 10 0 IHAELO CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)c2cc3c(cc2O[C@]1(C)[NH+]1CCCC1)OCO3 ZINC000248266752 568634275 /nfs/dbraw/zinc/63/42/75/568634275.db2.gz FETZWRRBOVUXKQ-CUYJMHBOSA-N 1 2 439.508 3.940 10 0 IHAELO COc1ccc(CCNC(=O)CCCC2=[NH+]CCc3cc(OC)c(OC)cc32)cc1OC ZINC000048564511 569258459 /nfs/dbraw/zinc/25/84/59/569258459.db2.gz LFRUJQOIYUXUPF-UHFFFAOYSA-N 1 2 440.540 3.595 10 0 IHAELO CNc1ccc(-c2noc([C@@H]3CCC[N@@H+]3Cc3cc(OC)c(OC)c(OC)c3)n2)cn1 ZINC000035426191 522577498 /nfs/dbraw/zinc/57/74/98/522577498.db2.gz VWKUVFBSQMRAOY-INIZCTEOSA-N 1 2 425.489 3.536 10 0 biogenic IHAELO CNc1ccc(-c2noc([C@@H]3CCC[N@H+]3Cc3cc(OC)c(OC)c(OC)c3)n2)cn1 ZINC000035426191 522577509 /nfs/dbraw/zinc/57/75/09/522577509.db2.gz VWKUVFBSQMRAOY-INIZCTEOSA-N 1 2 425.489 3.536 10 0 biogenic IHAELO CC[C@@H]1C[N@H+](CC(=O)N2CCC([C@@H](O)c3cccs3)CC2)Cc2cc(OC)ccc2O1 ZINC000012245822 523434393 /nfs/dbraw/zinc/43/43/93/523434393.db2.gz VDKAFSZNNVSOAZ-NTKDMRAZSA-N 1 2 444.597 3.702 10 0 IHAELO CC[C@@H]1C[N@@H+](CC(=O)N2CCC([C@@H](O)c3cccs3)CC2)Cc2cc(OC)ccc2O1 ZINC000012245822 523434401 /nfs/dbraw/zinc/43/44/01/523434401.db2.gz VDKAFSZNNVSOAZ-NTKDMRAZSA-N 1 2 444.597 3.702 10 0 IHAELO COc1ccc(C(=O)NCC[N@H+]2Cc3ccccc3O[C@@H](c3ccsc3)C2)c(OC)n1 ZINC000012131704 523696581 /nfs/dbraw/zinc/69/65/81/523696581.db2.gz JOEZPXNOGFFDNY-HXUWFJFHSA-N 1 2 439.537 3.526 10 0 IHAELO COc1ccc(C(=O)NCC[N@@H+]2Cc3ccccc3O[C@@H](c3ccsc3)C2)c(OC)n1 ZINC000012131704 523696593 /nfs/dbraw/zinc/69/65/93/523696593.db2.gz JOEZPXNOGFFDNY-HXUWFJFHSA-N 1 2 439.537 3.526 10 0 IHAELO O=C(CC[C@@H]1CCCN(C(=O)CC2CCCCC2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012752313 526553493 /nfs/dbraw/zinc/55/34/93/526553493.db2.gz PYIFCYRQEJXZMO-QFIPXVFZSA-N 1 2 426.605 3.719 10 0 IHAELO O=C(C[C@H](c1cccc(F)c1)n1cccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020998189 527149880 /nfs/dbraw/zinc/14/98/80/527149880.db2.gz MAUFTECHGZFPCO-JOCHJYFZSA-N 1 2 435.499 3.680 10 0 IHAELO CCc1[nH+]c([C@@H](C)CC)nc(N2CCN(S(=O)(=O)CC)CC2)c1Cc1ccc(F)cc1 ZINC000096316946 557198686 /nfs/dbraw/zinc/19/86/86/557198686.db2.gz WHLIYHQXZHMZFU-KRWDZBQOSA-N 1 2 448.608 3.754 10 0 IHAELO COc1c(C)c[nH+]c(CN2CC(=O)N(CCCC(C)C)c3c(Cl)nc(N)nc32)c1C ZINC000043119161 563118678 /nfs/dbraw/zinc/11/86/78/563118678.db2.gz FIGWMLFVNUWSCS-UHFFFAOYSA-N 1 2 432.956 3.522 10 0 IHAELO COc1ccc(-c2cc(C(C)=O)c(C)n2CCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000020761422 523103561 /nfs/dbraw/zinc/10/35/61/523103561.db2.gz NYKSAMNHJSZPII-UHFFFAOYSA-N 1 2 446.551 3.809 10 0 IHAELO O=C(c1ccoc1)N1CCc2[nH+]c(N3CCc4ccccc4C3)nc(N3CCCCC3)c2C1 ZINC000034756237 555901396 /nfs/dbraw/zinc/90/13/96/555901396.db2.gz VFVAAOUWTCGNAQ-UHFFFAOYSA-N 1 2 443.551 3.821 10 0 IHAELO CC(=O)N(CCc1c[nH]c2ccccc12)C1(C(=O)NCCCn2cc[nH+]c2)CCCCC1 ZINC000008695028 556200871 /nfs/dbraw/zinc/20/08/71/556200871.db2.gz MPQUCYOTDVLNRU-UHFFFAOYSA-N 1 2 435.572 3.665 10 0 IHAELO O=C(NCc1ccc(F)cc1)C1CCN(c2[nH]c3ccc(Br)cc3[nH+]2)CC1 ZINC000033071247 556851587 /nfs/dbraw/zinc/85/15/87/556851587.db2.gz NTCSRJOHNQPJJO-UHFFFAOYSA-N 1 2 431.309 3.997 10 0 IHAELO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)C[N@@H+]1CCCc1ccccc1 ZINC000055225948 569299177 /nfs/dbraw/zinc/29/91/77/569299177.db2.gz WQSIDHULPPIRFD-UXHICEINSA-N 1 2 434.458 3.684 10 0 IHAELO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)C[N@H+]1CCCc1ccccc1 ZINC000055225948 569299178 /nfs/dbraw/zinc/29/91/78/569299178.db2.gz WQSIDHULPPIRFD-UXHICEINSA-N 1 2 434.458 3.684 10 0 IHAELO Cc1nn(-c2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc2)c2c1C(=O)CC(C)(C)C2 ZINC000021652864 527520737 /nfs/dbraw/zinc/52/07/37/527520737.db2.gz PDQYJHGJIYPEOK-UHFFFAOYSA-N 1 2 443.551 3.693 10 0 IHAELO COc1cccc(-c2nc3sc(C)cn3c2C[NH+]2CCN(C(=O)NC(C)C)CC2)c1 ZINC000037399740 569194684 /nfs/dbraw/zinc/19/46/84/569194684.db2.gz ABOFWBCHEURDQU-UHFFFAOYSA-N 1 2 427.574 3.615 10 0 IHAELO CCOC(=O)C1CC[NH+](Cc2nnn(-c3ccc(F)c(Cl)c3)c2-c2ccncc2)CC1 ZINC000057345300 520577049 /nfs/dbraw/zinc/57/70/49/520577049.db2.gz UZQIUMPQCVIDJH-UHFFFAOYSA-N 1 2 443.910 3.897 10 0 IHAELO CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]c(I)c(c43)C[C@H]2[N@@H+](C)C1 ZINC000014953383 563015764 /nfs/dbraw/zinc/01/57/64/563015764.db2.gz OBCUQRYIGTWROI-SJKOYZFVSA-N 1 2 449.336 3.511 10 0 in-vitro IHAELO CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]c(I)c(c43)C[C@H]2[N@H+](C)C1 ZINC000014953383 563015765 /nfs/dbraw/zinc/01/57/65/563015765.db2.gz OBCUQRYIGTWROI-SJKOYZFVSA-N 1 2 449.336 3.511 10 0 in-vitro IHAELO CC(=O)Nc1cnn(-c2ccc(C(=O)N[C@H](CCn3cc[nH+]c3)c3ccccc3)cc2)c1 ZINC000012244003 519751630 /nfs/dbraw/zinc/75/16/30/519751630.db2.gz UDTGFLIQLWMSAX-HSZRJFAPSA-N 1 2 428.496 3.589 10 0 IHAELO CC[C@@H](C)c1nc(N2CCN(S(C)(=O)=O)CC2)c(Cc2cc(C)ccc2C)c(C)[nH+]1 ZINC000096316970 557779178 /nfs/dbraw/zinc/77/91/78/557779178.db2.gz ZRURZMDPSSNSSY-QGZVFWFLSA-N 1 2 430.618 3.588 10 0 IHAELO CCN(CC)c1cc(C(C)(C)C)nc(SCc2ccc(C(=O)N3CC[NH+](C)CC3)o2)n1 ZINC000036029961 520875530 /nfs/dbraw/zinc/87/55/30/520875530.db2.gz CRCMWWHQDZKUJR-UHFFFAOYSA-N 1 2 445.633 3.893 10 0 IHAELO COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccco3)[nH+]c(N)c2cc1OC ZINC000001542216 562922663 /nfs/dbraw/zinc/92/26/63/562922663.db2.gz ILQHFOKYOSAZBJ-UHFFFAOYSA-N 1 2 441.532 3.591 10 0 IHAELO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)C[N@@H+]1Cc1ccc(C)cc1C ZINC000055036366 569275056 /nfs/dbraw/zinc/27/50/56/569275056.db2.gz FWFAEBBDPSAJQK-UXHICEINSA-N 1 2 434.458 3.868 10 0 IHAELO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)C[N@H+]1Cc1ccc(C)cc1C ZINC000055036366 569275057 /nfs/dbraw/zinc/27/50/57/569275057.db2.gz FWFAEBBDPSAJQK-UXHICEINSA-N 1 2 434.458 3.868 10 0 IHAELO CC[C@@]12CCC[N@@H+]3CCc4c5ccc(Br)cc5n(c4[C@H]31)[C@](O)(C(=O)OC)C2 ZINC000230164842 569439759 /nfs/dbraw/zinc/43/97/59/569439759.db2.gz WYIJGAVIVKPUGJ-SESVDKBCSA-N 1 2 433.346 3.715 10 0 IHAELO CC[C@@]12CCC[N@H+]3CCc4c5ccc(Br)cc5n(c4[C@H]31)[C@](O)(C(=O)OC)C2 ZINC000230164842 569439760 /nfs/dbraw/zinc/43/97/60/569439760.db2.gz WYIJGAVIVKPUGJ-SESVDKBCSA-N 1 2 433.346 3.715 10 0 IHAELO O=C(CC[C@@H]1CCCN(C(=O)c2cc3ccccc3o2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012464419 526554018 /nfs/dbraw/zinc/55/40/18/526554018.db2.gz FMYMBZZSXUMVHF-FQEVSTJZSA-N 1 2 446.551 3.809 10 0 IHAELO CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)c2cc3c(cc2O[C@@]1(C)[NH+]1CCCC1)OCO3 ZINC000028617287 556457339 /nfs/dbraw/zinc/45/73/39/556457339.db2.gz FETZWRRBOVUXKQ-GIFXNVAJSA-N 1 2 439.508 3.940 10 0 IHAELO O=C1C(Cl)=C(N2CC[NH+](Cc3ccccc3)CC2)C(=O)N1c1ccc(C(F)(F)F)cc1 ZINC000064600155 563156589 /nfs/dbraw/zinc/15/65/89/563156589.db2.gz FRAPYWMVZGKZKE-UHFFFAOYSA-N 1 2 449.860 3.847 10 0 IHAELO Cc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)NCc3cccc(C)c3)C3CCCC3)CC2)cc1 ZINC000036255261 568985071 /nfs/dbraw/zinc/98/50/71/568985071.db2.gz CPKIFZYYSZDAGJ-RUZDIDTESA-N 1 2 433.596 3.936 10 0 IHAELO O=C(c1ccccc1-c1ocnc1C(=O)N1CC[NH+](Cc2ccccc2)CC1)N1CCCC1 ZINC000065079820 569101096 /nfs/dbraw/zinc/10/10/96/569101096.db2.gz YKMWBDGBVJVIRV-UHFFFAOYSA-N 1 2 444.535 3.536 10 0 IHAELO COc1ccc(C(=O)NCC[N@H+]2Cc3ccccc3O[C@H](c3ccsc3)C2)c(OC)n1 ZINC000012131700 523698198 /nfs/dbraw/zinc/69/81/98/523698198.db2.gz JOEZPXNOGFFDNY-FQEVSTJZSA-N 1 2 439.537 3.526 10 0 IHAELO COc1ccc(C(=O)NCC[N@@H+]2Cc3ccccc3O[C@H](c3ccsc3)C2)c(OC)n1 ZINC000012131700 523698207 /nfs/dbraw/zinc/69/82/07/523698207.db2.gz JOEZPXNOGFFDNY-FQEVSTJZSA-N 1 2 439.537 3.526 10 0 IHAELO C[N@H+](Cc1ccon1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3cncs3)C2)cc1 ZINC000014974511 556468090 /nfs/dbraw/zinc/46/80/90/556468090.db2.gz LAOUMSSOMRPTHR-GOSISDBHSA-N 1 2 426.542 3.694 10 0 IHAELO C[N@@H+](Cc1ccon1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3cncs3)C2)cc1 ZINC000014974511 556468093 /nfs/dbraw/zinc/46/80/93/556468093.db2.gz LAOUMSSOMRPTHR-GOSISDBHSA-N 1 2 426.542 3.694 10 0 IHAELO CCc1[nH+]c(C2CC2)nc(N2CCN(S(=O)(=O)CC)CC2)c1Cc1cc(C)ccc1C ZINC000096317339 569393313 /nfs/dbraw/zinc/39/33/13/569393313.db2.gz DBUZDPDOMCLAEX-UHFFFAOYSA-N 1 2 442.629 3.596 10 0 IHAELO COc1cccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)CCc3ccccc3)CC2)c1 ZINC000036311699 568998319 /nfs/dbraw/zinc/99/83/19/568998319.db2.gz GPTSADIDVFIHHY-SANMLTNESA-N 1 2 449.595 3.970 10 0 IHAELO CC[N@H+](CCCNC(=O)Cn1nc(C)n2c(cc3cc(C)ccc32)c1=O)c1cccc(C)c1 ZINC000009971660 569298852 /nfs/dbraw/zinc/29/88/52/569298852.db2.gz YKGJCPHHFBBZAL-UHFFFAOYSA-N 1 2 445.567 3.607 10 0 IHAELO CC[N@@H+](CCCNC(=O)Cn1nc(C)n2c(cc3cc(C)ccc32)c1=O)c1cccc(C)c1 ZINC000009971660 569298853 /nfs/dbraw/zinc/29/88/53/569298853.db2.gz YKGJCPHHFBBZAL-UHFFFAOYSA-N 1 2 445.567 3.607 10 0 IHAELO C[N@@H+]1CCN(C(=O)c2cc(COc3cccc4cnccc43)on2)C[C@@H]1c1ccccc1 ZINC000020600126 523881585 /nfs/dbraw/zinc/88/15/85/523881585.db2.gz NCNKAZXPJFBFPK-HSZRJFAPSA-N 1 2 428.492 3.931 10 0 IHAELO C[N@H+]1CCN(C(=O)c2cc(COc3cccc4cnccc43)on2)C[C@@H]1c1ccccc1 ZINC000020600126 523881589 /nfs/dbraw/zinc/88/15/89/523881589.db2.gz NCNKAZXPJFBFPK-HSZRJFAPSA-N 1 2 428.492 3.931 10 0 IHAELO CN(Cc1ccco1)C(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(F)cc2F)CC1 ZINC000036250922 568984380 /nfs/dbraw/zinc/98/43/80/568984380.db2.gz MFRINRKTWAFKKH-JOCHJYFZSA-N 1 2 445.510 3.533 10 0 IHAELO CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)c2cc3c(cc2O[C@]1(C)[NH+]1CCCC1)OCO3 ZINC000248266756 568634307 /nfs/dbraw/zinc/63/43/07/568634307.db2.gz FETZWRRBOVUXKQ-LSQMVHIFSA-N 1 2 439.508 3.940 10 0 IHAELO O=C(CC[C@H]1CCCN(C(=O)CC2CCCCC2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012752317 526568917 /nfs/dbraw/zinc/56/89/17/526568917.db2.gz PYIFCYRQEJXZMO-JOCHJYFZSA-N 1 2 426.605 3.719 10 0 IHAELO CCOC(=O)[C@@H]1CCCN(C(=O)C2CCN(c3[nH+]cccc3-n3c(C)ccc3C)CC2)C1 ZINC000033034518 556716730 /nfs/dbraw/zinc/71/67/30/556716730.db2.gz XRLCXZXJRPATER-OAQYLSRUSA-N 1 2 438.572 3.507 10 0 IHAELO c1[nH]nc(-c2ccccn2)c1-c1ccnc(-c2ccc(OCC[NH+]3CCOCC3)cc2)c1 ZINC000013684452 563001105 /nfs/dbraw/zinc/00/11/05/563001105.db2.gz UJVHDGDGHUBCNG-UHFFFAOYSA-N 1 2 427.508 3.912 10 0 IHAELO O=C(c1ccc(F)cc1F)N1CCc2[nH+]c(N3CCCCC3)nc(N3CCCC3)c2C1 ZINC000034676999 526693635 /nfs/dbraw/zinc/69/36/35/526693635.db2.gz SKMWMRGQYBOVHL-UHFFFAOYSA-N 1 2 427.499 3.544 10 0 IHAELO CC[C@@]12CCC[N@@H+]3CCc4c5ccc(Br)cc5n(c4[C@@H]31)[C@](O)(C(=O)OC)C2 ZINC000096568842 569401440 /nfs/dbraw/zinc/40/14/40/569401440.db2.gz WYIJGAVIVKPUGJ-HLAWJBBLSA-N 1 2 433.346 3.715 10 0 IHAELO CC[C@@]12CCC[N@H+]3CCc4c5ccc(Br)cc5n(c4[C@@H]31)[C@](O)(C(=O)OC)C2 ZINC000096568842 569401441 /nfs/dbraw/zinc/40/14/41/569401441.db2.gz WYIJGAVIVKPUGJ-HLAWJBBLSA-N 1 2 433.346 3.715 10 0 IHAELO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccccc2)cn3C2CC2)CC1 ZINC000035240885 521696365 /nfs/dbraw/zinc/69/63/65/521696365.db2.gz FSHAVDXKSDUYRK-UHFFFAOYSA-N 1 2 434.515 3.870 10 0 IHAELO CC[C@H]1C[N@H+](CC(=O)N2CCC([C@@H](O)c3cccs3)CC2)Cc2cc(OC)ccc2O1 ZINC000012245823 523267539 /nfs/dbraw/zinc/26/75/39/523267539.db2.gz VDKAFSZNNVSOAZ-YADARESESA-N 1 2 444.597 3.702 10 0 IHAELO CC[C@H]1C[N@@H+](CC(=O)N2CCC([C@@H](O)c3cccs3)CC2)Cc2cc(OC)ccc2O1 ZINC000012245823 523267549 /nfs/dbraw/zinc/26/75/49/523267549.db2.gz VDKAFSZNNVSOAZ-YADARESESA-N 1 2 444.597 3.702 10 0 IHAELO CCc1[nH+]c([C@H](C)CC)nc(N2CCN(S(=O)(=O)CC)CC2)c1Cc1ccc(F)cc1 ZINC000096316947 557198784 /nfs/dbraw/zinc/19/87/84/557198784.db2.gz WHLIYHQXZHMZFU-QGZVFWFLSA-N 1 2 448.608 3.754 10 0 IHAELO Cc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)NCc3cccc(C)c3)C3CCCC3)CC2)cc1 ZINC000036255258 568985069 /nfs/dbraw/zinc/98/50/69/568985069.db2.gz CPKIFZYYSZDAGJ-VWLOTQADSA-N 1 2 433.596 3.936 10 0 IHAELO C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c2nc[nH+]c3N)C1 ZINC000096167577 563195214 /nfs/dbraw/zinc/19/52/14/563195214.db2.gz CLXHRDKUVCHURW-QGZVFWFLSA-N 1 2 426.480 3.827 10 0 IHAELO COCCC[N@H+](CC(=O)N1CCS[C@@H]1c1ccc(OC)cc1)Cc1ccccc1F ZINC000035843563 523237421 /nfs/dbraw/zinc/23/74/21/523237421.db2.gz UTCQBELQLOZHEI-HSZRJFAPSA-N 1 2 432.561 3.947 10 0 IHAELO COCCC[N@@H+](CC(=O)N1CCS[C@@H]1c1ccc(OC)cc1)Cc1ccccc1F ZINC000035843563 523237427 /nfs/dbraw/zinc/23/74/27/523237427.db2.gz UTCQBELQLOZHEI-HSZRJFAPSA-N 1 2 432.561 3.947 10 0 IHAELO O=C(C[C@@H](c1cccc(F)c1)n1cccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020998191 527098287 /nfs/dbraw/zinc/09/82/87/527098287.db2.gz MAUFTECHGZFPCO-QFIPXVFZSA-N 1 2 435.499 3.680 10 0 IHAELO CC[C@H](C)c1nc(N2CCN(S(C)(=O)=O)CC2)c(Cc2cc(C)ccc2C)c(C)[nH+]1 ZINC000096316971 557779157 /nfs/dbraw/zinc/77/91/57/557779157.db2.gz ZRURZMDPSSNSSY-KRWDZBQOSA-N 1 2 430.618 3.588 10 0 IHAELO O=C(NCc1cccnc1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1ccco1 ZINC000011785030 556352849 /nfs/dbraw/zinc/35/28/49/556352849.db2.gz XOVYVBOKAYSAEN-NQIIRXRSSA-N 1 2 433.537 3.603 10 0 IHAELO O=C(NCc1cccnc1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1ccco1 ZINC000011785030 556352852 /nfs/dbraw/zinc/35/28/52/556352852.db2.gz XOVYVBOKAYSAEN-NQIIRXRSSA-N 1 2 433.537 3.603 10 0 IHAELO CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)c2cc3c(cc2O[C@@]1(C)[NH+]1CCCC1)OCO3 ZINC000028617253 556457335 /nfs/dbraw/zinc/45/73/35/556457335.db2.gz FETZWRRBOVUXKQ-SONWIMMPSA-N 1 2 439.508 3.940 10 0 IHAELO O=C(O[C@@H](COc1ccccc1)Cn1cc[nH+]c1)c1ccc(I)cc1 ZINC000038470417 569285016 /nfs/dbraw/zinc/28/50/16/569285016.db2.gz MDOHXSOIUBWTNI-GOSISDBHSA-N 1 2 448.260 3.792 10 0 IHAELO CCOc1ccc(C[N@@H+]2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)cc1OC ZINC000015779219 569542784 /nfs/dbraw/zinc/54/27/84/569542784.db2.gz REPGQBJNFLODHD-UHFFFAOYSA-N 1 2 448.523 3.957 10 0 IHAELO CCOc1ccc(C[N@H+]2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)cc1OC ZINC000015779219 569542785 /nfs/dbraw/zinc/54/27/85/569542785.db2.gz REPGQBJNFLODHD-UHFFFAOYSA-N 1 2 448.523 3.957 10 0 IHAELO O=C(Nc1cccc(C(F)(F)F)c1)N1CC[C@H]2CC(=O)N(CCc3c[nH+]c[nH]3)CC[C@H]2C1 ZINC000031153298 291376260 /nfs/dbraw/zinc/37/62/60/291376260.db2.gz CITOXSXDHMWBFL-HOTGVXAUSA-N 1 2 449.477 3.764 10 0 IHAELO O=C(Nc1cccc(C(F)(F)F)c1)N1CC[C@H]2CC(=O)N(CCc3c[nH]c[nH+]3)CC[C@H]2C1 ZINC000031153298 291376261 /nfs/dbraw/zinc/37/62/61/291376261.db2.gz CITOXSXDHMWBFL-HOTGVXAUSA-N 1 2 449.477 3.764 10 0 IHAELO O=C(C[NH+]1CCC(NC(=O)Nc2ccccc2-c2ccccc2)CC1)NCc1ccco1 ZINC000004354456 562943146 /nfs/dbraw/zinc/94/31/46/562943146.db2.gz RHJUVGGSVOQBGO-UHFFFAOYSA-N 1 2 432.524 3.849 10 0 IHAELO C[N@H+](Cc1ccon1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3cncs3)C2)cc1 ZINC000014974514 556468015 /nfs/dbraw/zinc/46/80/15/556468015.db2.gz LAOUMSSOMRPTHR-SFHVURJKSA-N 1 2 426.542 3.694 10 0 IHAELO C[N@@H+](Cc1ccon1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3cncs3)C2)cc1 ZINC000014974514 556468017 /nfs/dbraw/zinc/46/80/17/556468017.db2.gz LAOUMSSOMRPTHR-SFHVURJKSA-N 1 2 426.542 3.694 10 0 IHAELO CN(Cc1ccoc1)C(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1ccccn1 ZINC000052606452 556719740 /nfs/dbraw/zinc/71/97/40/556719740.db2.gz IPAXJIUMJUNMTB-KNQAVFIVSA-N 1 2 447.564 3.945 10 0 IHAELO CN(Cc1ccoc1)C(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1ccccn1 ZINC000052606452 556719741 /nfs/dbraw/zinc/71/97/41/556719741.db2.gz IPAXJIUMJUNMTB-KNQAVFIVSA-N 1 2 447.564 3.945 10 0 IHAELO O=C(N[C@H]1CCCc2c1cnn2-c1ccccc1F)C1([NH+]2CCOCC2)CCCCC1 ZINC000020906280 527038844 /nfs/dbraw/zinc/03/88/44/527038844.db2.gz FEVPUDSLIFKOFP-FQEVSTJZSA-N 1 2 426.536 3.540 10 0 IHAELO O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)C1([NH+]2CCOCC2)CCCCC1 ZINC000020906282 526912642 /nfs/dbraw/zinc/91/26/42/526912642.db2.gz FEVPUDSLIFKOFP-HXUWFJFHSA-N 1 2 426.536 3.540 10 0 IHAELO CN(Cc1ccco1)C(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(F)cc2F)CC1 ZINC000036250925 568984348 /nfs/dbraw/zinc/98/43/48/568984348.db2.gz MFRINRKTWAFKKH-QFIPXVFZSA-N 1 2 445.510 3.533 10 0 IHAELO COc1cccc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)CCc3ccccc3)CC2)c1 ZINC000036311698 568998284 /nfs/dbraw/zinc/99/82/84/568998284.db2.gz GPTSADIDVFIHHY-AREMUKBSSA-N 1 2 449.595 3.970 10 0 IHAELO CCc1ccc(C[N@@H+]2C[C@H](NC(=O)c3cccc4c(C)c(C)[nH]c43)C[C@H]2C(=O)OC)cc1 ZINC000055109286 569289012 /nfs/dbraw/zinc/28/90/12/569289012.db2.gz YXWCHMJCQAYWFO-OFNKIYASSA-N 1 2 433.552 3.893 10 0 IHAELO CCc1ccc(C[N@H+]2C[C@H](NC(=O)c3cccc4c(C)c(C)[nH]c43)C[C@H]2C(=O)OC)cc1 ZINC000055109286 569289013 /nfs/dbraw/zinc/28/90/13/569289013.db2.gz YXWCHMJCQAYWFO-OFNKIYASSA-N 1 2 433.552 3.893 10 0 IHAELO CC(=O)Nc1cnn(-c2ccc(C(=O)N[C@@H](CCn3cc[nH+]c3)c3ccccc3)cc2)c1 ZINC000012244002 519751399 /nfs/dbraw/zinc/75/13/99/519751399.db2.gz UDTGFLIQLWMSAX-QHCPKHFHSA-N 1 2 428.496 3.589 10 0 IHAELO O=C(c1ccc2oc(=O)n(Cc3ccccc3)c2c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000035422109 526741946 /nfs/dbraw/zinc/74/19/46/526741946.db2.gz GDIKCUYOHFTOQB-UHFFFAOYSA-N 1 2 427.504 3.601 10 0 IHAELO CCOC(=O)[C@H]1CCCN(C(=O)C2CCN(c3[nH+]cccc3-n3c(C)ccc3C)CC2)C1 ZINC000033034519 556716660 /nfs/dbraw/zinc/71/66/60/556716660.db2.gz XRLCXZXJRPATER-NRFANRHFSA-N 1 2 438.572 3.507 10 0 IHAELO