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(C[C@H]1SC(=O)NC1=O)Oc1ccc([C@@H]2SCC(=O)N2c2ccc(O)cc2)cc1 ZINC000028294999 556451429 /nfs/dbraw/zinc/45/14/29/556451429.db2.gz VGSWBGLPINHSFY-BEFAXECRSA-N 0 2 444.490 2.818 40 0 IFABLN CC(C)C(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)C5CCCC5)C4)[nH]n3c(=O)c2C1 ZINC000019085983 556699689 /nfs/dbraw/zinc/69/96/89/556699689.db2.gz YKAZODJALLMSSA-KRWDZBQOSA-N 0 2 439.560 2.872 40 0 IFABLN CC(C)C(=O)N1CCc2nc3cc([C@@H]4CCCN(C(=O)C(C)(C)C)C4)[nH]n3c(=O)c2C1 ZINC000019085962 556699740 /nfs/dbraw/zinc/69/97/40/556699740.db2.gz CQGJZHDRMJFTSR-OAHLLOKOSA-N 0 2 427.549 2.728 40 0 IFABLN O=C(COc1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000054360546 556730488 /nfs/dbraw/zinc/73/04/88/556730488.db2.gz UMSOIVHBRGZYDB-UHFFFAOYSA-N 0 2 433.467 2.690 40 0 IFABLN CCOc1cc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)ccc1O ZINC000006600468 557122780 /nfs/dbraw/zinc/12/27/80/557122780.db2.gz KIMHTUFULCKHRS-CPUCHLNUSA-N 0 2 430.404 2.956 40 0 IFABLN CCCC(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)C5CCC5)C4)[nH]n3c(=O)c2C1 ZINC000100234491 557253268 /nfs/dbraw/zinc/25/32/68/557253268.db2.gz SFUGLFXUAXKVFW-INIZCTEOSA-N 0 2 425.533 2.626 40 0 IFABLN Cc1nc2cc([C@H]3CCCN(C(=O)[C@@H](C)n4ncc5ccccc5c4=O)C3)[nH]n2c(=O)c1C ZINC000100723865 557271456 /nfs/dbraw/zinc/27/14/56/557271456.db2.gz UGXANAPKZAVVSK-AEFFLSMTSA-N 0 2 446.511 2.729 40 0 IFABLN COc1ccc(F)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000223689771 557502578 /nfs/dbraw/zinc/50/25/78/557502578.db2.gz HQNTVFIZVMYQDY-UHFFFAOYSA-N 0 2 428.507 2.810 40 0 IFABLN COc1ccc(-c2nnc(NS(=O)(=O)c3ccc4c(c3)CCN4C(C)=O)s2)cc1 ZINC000225762073 557773955 /nfs/dbraw/zinc/77/39/55/557773955.db2.gz VWVGYQIESZFRRP-UHFFFAOYSA-N 0 2 430.511 2.924 40 0 IFABLN O=C([O-])CCC(=O)N1Cc2[nH+]c[nH]c2C[C@H]1c1nc(-c2ccc(C(F)(F)F)cc2)no1 ZINC000015675766 560094880 /nfs/dbraw/zinc/09/48/80/560094880.db2.gz ZTLMQESXMYMTEJ-AWEZNQCLSA-N 0 2 435.362 2.969 40 0 biogenic,in-vitro IFABLN O=C([O-])CCC(=O)N1Cc2[nH]c[nH+]c2C[C@H]1c1nc(-c2ccc(C(F)(F)F)cc2)no1 ZINC000015675766 560094882 /nfs/dbraw/zinc/09/48/82/560094882.db2.gz ZTLMQESXMYMTEJ-AWEZNQCLSA-N 0 2 435.362 2.969 40 0 biogenic,in-vitro IFABLN O=C([O-])CC1(CC(=O)NCC2(O)CCN(c3cc[nH+]c4ccncc43)CC2)CCCC1 ZINC000257276666 568700628 /nfs/dbraw/zinc/70/06/28/568700628.db2.gz NUQYTNFOAUMNPM-UHFFFAOYSA-N 0 2 426.517 2.503 40 0 IFABLN O=C(COc1ccc(F)cc1F)N1CCO[C@@H](c2cccc(Nc3nncs3)n2)C1 ZINC000257328537 568723611 /nfs/dbraw/zinc/72/36/11/568723611.db2.gz XGCNYHBDVNOIMY-MRXNPFEDSA-N 0 2 433.440 2.934 40 0 IFABLN CCc1nnc(Nc2cc(C)nc([C@H]3CCCCN3C(=O)/C=C/c3ccnn3C)n2)s1 ZINC000585292787 569584944 /nfs/dbraw/zinc/58/49/44/569584944.db2.gz SHEOVCFLFUFGOP-ROJDOSBLSA-N 0 2 438.561 3.443 40 0 IFABLN CCc1c(C)nc2cc([C@H]3CCN(S(=O)(=O)c4cc(C)ccc4OC)C3)[nH]n2c1=O ZINC000012255155 523712199 /nfs/dbraw/zinc/71/21/99/523712199.db2.gz IDVPIAQRRPVFLV-HNNXBMFYSA-N 0 2 430.530 2.801 40 0 IFABLN CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1 ZINC000013948186 556343774 /nfs/dbraw/zinc/34/37/74/556343774.db2.gz VGDZTYKHWDWWTR-UHFFFAOYSA-N 0 2 448.526 2.785 40 0 IFABLN O=C(C[C@@H]1SC(=O)NC1=O)Oc1ccc([C@H]2SCC(=O)N2c2ccc(O)cc2)cc1 ZINC000028294993 556451254 /nfs/dbraw/zinc/45/12/54/556451254.db2.gz VGSWBGLPINHSFY-HNAYVOBHSA-N 0 2 444.490 2.818 40 0 IFABLN COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)Cc1ccccc1F ZINC000044839378 556668174 /nfs/dbraw/zinc/66/81/74/556668174.db2.gz SBEYJANYYVARBN-UHFFFAOYSA-N 0 2 428.507 2.561 40 0 IFABLN [NH3+][C@H](CCCNC(=NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000035027728 556715893 /nfs/dbraw/zinc/71/58/93/556715893.db2.gz YVEVTHZNIALJHD-GOSISDBHSA-N 0 2 442.472 2.592 40 0 IFABLN COc1ccc(S(=O)(=O)N2CCCC[C@H]2c2ccnc(Nc3ncccn3)n2)cc1 ZINC000072377745 556956440 /nfs/dbraw/zinc/95/64/40/556956440.db2.gz HOQTWZAKQVEDAO-SFHVURJKSA-N 0 2 426.502 2.935 40 0 IFABLN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1C ZINC000020112062 556986519 /nfs/dbraw/zinc/98/65/19/556986519.db2.gz PNNSLKDOZPQXRZ-UHFFFAOYSA-N 0 2 448.526 2.704 40 0 IFABLN CC(=O)Nc1ccc(N2C(=O)C[C@H](c3c(C)[nH]n(-c4nc5ccccc5[nH]4)c3=O)C2=O)cc1 ZINC000101503341 557124593 /nfs/dbraw/zinc/12/45/93/557124593.db2.gz RNHYDVQKXBJLJI-MRXNPFEDSA-N 0 2 444.451 2.768 40 0 IFABLN COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)c1 ZINC000026530831 557243186 /nfs/dbraw/zinc/24/31/86/557243186.db2.gz WEIYCLHAUVWFHQ-UHFFFAOYSA-N 0 2 443.861 2.731 40 0 IFABLN CCC(=O)N1CCc2nc3cc(C4CCN(C(=O)Cc5ccccc5)CC4)[nH]n3c(=O)c2C1 ZINC000100242805 557254444 /nfs/dbraw/zinc/25/44/44/557254444.db2.gz OPZLVDADDFIDNF-UHFFFAOYSA-N 0 2 447.539 2.678 40 0 IFABLN CCCC(=O)N1CC[C@H](c2cc3nc(C)c(CCC(=O)N4CCCCC4)c(=O)n3[nH]2)C1 ZINC000100685940 557269377 /nfs/dbraw/zinc/26/93/77/557269377.db2.gz MOBBFXSJRSQBKX-KRWDZBQOSA-N 0 2 427.549 2.804 40 0 IFABLN CCn1cc(C(=O)N2CCC(c3cc4nc(C)cc(=O)n4[nH]3)CC2)c(=O)c2ccc(C)nc21 ZINC000100723860 557271423 /nfs/dbraw/zinc/27/14/23/557271423.db2.gz UCAGCTRIEADOQA-UHFFFAOYSA-N 0 2 446.511 2.801 40 0 IFABLN CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)s1 ZINC000222910650 557401727 /nfs/dbraw/zinc/40/17/27/557401727.db2.gz PDDKTIKMPJNDJN-UHFFFAOYSA-N 0 2 448.964 2.818 40 0 IFABLN COC(=O)c1c2c(sc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1)CCCC2 ZINC000223715016 557505347 /nfs/dbraw/zinc/50/53/47/557505347.db2.gz CFZUVZJGKJMMQN-UHFFFAOYSA-N 0 2 429.541 2.618 40 0 IFABLN CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)s1 ZINC000225412257 557719768 /nfs/dbraw/zinc/71/97/68/557719768.db2.gz JGBGJHRVQJUUDS-UHFFFAOYSA-N 0 2 428.546 2.555 40 0 IFABLN COc1ccc(S(=O)(=O)Nc2nnc(SC(C)C)s2)cc1N1C(=O)CCC1=O ZINC000225529161 557737056 /nfs/dbraw/zinc/73/70/56/557737056.db2.gz CHOUYMLNPYEQNS-UHFFFAOYSA-N 0 2 442.544 2.501 40 0 IFABLN CN(CC1(O)CCN(c2cc[nH+]c3ccncc32)CC1)C(=O)CC1(CC(=O)[O-])CCCC1 ZINC000257281861 568703091 /nfs/dbraw/zinc/70/30/91/568703091.db2.gz ORGWGZUFYKFENN-UHFFFAOYSA-N 0 2 440.544 2.845 40 0 IFABLN Cc1cc(N2CCC[C@](O)(CNC(=O)CC3(CC(=O)[O-])CCCC3)C2)c2cnccc2[nH+]1 ZINC000257319030 568719659 /nfs/dbraw/zinc/71/96/59/568719659.db2.gz VQKDBOPJOMWEAX-DEOSSOPVSA-N 0 2 440.544 2.811 40 0 IFABLN O=C(COc1ccc(F)cc1F)N1CCO[C@H](c2cccc(Nc3nncs3)n2)C1 ZINC000257328536 568723674 /nfs/dbraw/zinc/72/36/74/568723674.db2.gz XGCNYHBDVNOIMY-INIZCTEOSA-N 0 2 433.440 2.934 40 0 IFABLN Cc1nn(C)c(C)c1/C=C/C(=O)N1CCC[C@H](c2cc(Nc3nncs3)nc(C)n2)C1 ZINC000585293249 569584972 /nfs/dbraw/zinc/58/49/72/569584972.db2.gz YTZZRKYAWXEZCZ-WAVCKPEOSA-N 0 2 438.561 3.150 40 0 IFABLN O=C(NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2C[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccco1 ZINC000067870849 291349807 /nfs/dbraw/zinc/34/98/07/291349807.db2.gz QSGBGSNKJGUTTI-CNNODRBYSA-N 0 2 426.536 2.681 40 0 biogenic,in-vitro IFABLN CC(C)C(=O)N1CCc2nc3cc([C@@H]4CCCN(C(=O)C5CCCC5)C4)[nH]n3c(=O)c2C1 ZINC000019085980 519474043 /nfs/dbraw/zinc/47/40/43/519474043.db2.gz YKAZODJALLMSSA-QGZVFWFLSA-N 0 2 439.560 2.872 40 0 IFABLN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 ZINC000021010334 526307201 /nfs/dbraw/zinc/30/72/01/526307201.db2.gz APHRSBJADIFTIZ-AWEZNQCLSA-N 0 2 437.465 2.679 40 0 IFABLN CCCOc1ccc(S(=O)(=O)n2c(=O)cc(O)n(Cc3ccc(OC)cc3)c2=O)cc1 ZINC000006500827 556092132 /nfs/dbraw/zinc/09/21/32/556092132.db2.gz LZWCSAKMUDMCQE-UHFFFAOYSA-N 0 2 446.481 2.554 40 0 IFABLN CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)N1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)[C@@H]2C(=O)[O-] ZINC000017094903 556658108 /nfs/dbraw/zinc/65/81/08/556658108.db2.gz YWBPPUGIRVBOCM-WOSNLTMFSA-N 0 2 426.513 2.753 40 0 IFABLN COc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2ccnc(Nc3ncccn3)n2)cc1 ZINC000072377744 556956411 /nfs/dbraw/zinc/95/64/11/556956411.db2.gz HOQTWZAKQVEDAO-GOSISDBHSA-N 0 2 426.502 2.935 40 0 IFABLN CCc1cc(=O)n2[nH]c([C@@H]3CCCN(C(=O)c4cnc5c(OC)cccc5c4O)C3)cc2n1 ZINC000100138282 557242206 /nfs/dbraw/zinc/24/22/06/557242206.db2.gz CSHWPLXPKLLBBE-CQSZACIVSA-N 0 2 447.495 2.867 40 0 IFABLN CCc1c(C)nc2cc([C@H]3CCCN(C(=O)Cn4nc(C)c(C(C)=O)c4C)C3)[nH]n2c1=O ZINC000100138466 557242293 /nfs/dbraw/zinc/24/22/93/557242293.db2.gz UFDLBBADJBKIOZ-KRWDZBQOSA-N 0 2 438.532 2.728 40 0 IFABLN CCCC(=O)N1CC[C@@H](c2cc3nc(C)c(CCC(=O)N4CCCCC4)c(=O)n3[nH]2)C1 ZINC000100685942 557269360 /nfs/dbraw/zinc/26/93/60/557269360.db2.gz MOBBFXSJRSQBKX-QGZVFWFLSA-N 0 2 427.549 2.804 40 0 IFABLN CCC(=O)Nc1nnc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1 ZINC000223102381 557431559 /nfs/dbraw/zinc/43/15/59/557431559.db2.gz KNZCAGREPRUQIE-UHFFFAOYSA-N 0 2 430.924 2.859 40 0 IFABLN Cc1ccccc1-c1cc(NS(=O)(=O)c2ccc(OCC(=O)N(C)C)c(C)c2)[nH]n1 ZINC000223249888 557451107 /nfs/dbraw/zinc/45/11/07/557451107.db2.gz YYFRKHJYGXFNOC-UHFFFAOYSA-N 0 2 428.514 2.961 40 0 IFABLN CCCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)s1 ZINC000223748821 557508892 /nfs/dbraw/zinc/50/88/92/557508892.db2.gz OHZNGFUBFHASHM-UHFFFAOYSA-N 0 2 442.573 2.945 40 0 IFABLN CC(C)CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)s1 ZINC000224372756 557598969 /nfs/dbraw/zinc/59/89/69/557598969.db2.gz PWHOZRNUAJXYRT-UHFFFAOYSA-N 0 2 436.610 2.923 40 0 IFABLN COc1ccc(-c2noc([C@@H]3Cc4[nH]c[nH+]c4CN3C(=O)CC(C)(C)CC(=O)[O-])n2)cc1 ZINC000015675981 560094679 /nfs/dbraw/zinc/09/46/79/560094679.db2.gz DSDBXRDEJGJKCW-KRWDZBQOSA-N 0 2 439.472 2.985 40 0 biogenic,in-vitro IFABLN CN(C[C@@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)CC1(CC(=O)[O-])CCCC1 ZINC000257278077 568701515 /nfs/dbraw/zinc/70/15/15/568701515.db2.gz OARNMRDTAQFIAT-DEOSSOPVSA-N 0 2 440.544 2.845 40 0 IFABLN Cc1nc2cc([C@@H]3CCN(C(=O)c4ccsc4)C3)[nH]n2c(=O)c1CCC(=O)NC(C)C ZINC000257284581 568704234 /nfs/dbraw/zinc/70/42/34/568704234.db2.gz PDGCEOBBTZIMEK-OAHLLOKOSA-N 0 2 441.557 2.892 40 0 IFABLN CCc1cc(=O)n2[nH]c([C@@H]3CCCN(C(=O)c4sc5[nH]cnc(=O)c5c4C)C3)cc2n1 ZINC000012134600 523829818 /nfs/dbraw/zinc/82/98/18/523829818.db2.gz HKPKOHVUPICELE-GFCCVEGCSA-N 0 2 438.513 2.624 40 0 IFABLN O=C(C[C@H]1SC(=O)NC1=O)Oc1ccc([C@H]2SCC(=O)N2c2ccc(O)cc2)cc1 ZINC000028294997 556451298 /nfs/dbraw/zinc/45/12/98/556451298.db2.gz VGSWBGLPINHSFY-DNVCBOLYSA-N 0 2 444.490 2.818 40 0 IFABLN CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 ZINC000019931521 556948842 /nfs/dbraw/zinc/94/88/42/556948842.db2.gz YHGMMYARFJYNSN-UHFFFAOYSA-N 0 2 436.540 2.800 40 0 IFABLN CC[C@@H](C)C(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)C(C)C)CC4)C1 ZINC000100234511 557253191 /nfs/dbraw/zinc/25/31/91/557253191.db2.gz UHRJJINEMXFVHU-CVEARBPZSA-N 0 2 427.549 2.728 40 0 IFABLN CCC(=O)N1CCc2nc3cc(C4CCN(C(=O)C[C@H]5C=CCC5)CC4)[nH]n3c(=O)c2C1 ZINC000100243089 557254988 /nfs/dbraw/zinc/25/49/88/557254988.db2.gz XPRRCEIBPFUCIN-INIZCTEOSA-N 0 2 437.544 2.792 40 0 IFABLN Cc1nc(C(N)=S)sc1C(=O)C=C(O)C(=O)Nc1ccc(Br)cc1 ZINC000102934788 557310111 /nfs/dbraw/zinc/31/01/11/557310111.db2.gz JQFUCAAOXUVBDX-UHFFFAOYSA-N 0 2 426.317 2.629 40 0 IFABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1N1C(=O)CCC1=O ZINC000222871990 557396380 /nfs/dbraw/zinc/39/63/80/557396380.db2.gz CUPCLZBNHBGVQU-UHFFFAOYSA-N 0 2 444.494 2.668 40 0 IFABLN CCOC(=O)c1sc(NS(=O)(=O)c2cc3oc(=O)n(C)c3cc2Cl)nc1C ZINC000223350206 557461301 /nfs/dbraw/zinc/46/13/01/557461301.db2.gz ZVUOFCVNFRDLHD-UHFFFAOYSA-N 0 2 431.879 2.527 40 0 IFABLN Cc1cc(N2CC[C@@](O)(CN(C)C(=O)CC3(CC(=O)[O-])CCCC3)C2)c2cnccc2[nH+]1 ZINC000257200610 568665453 /nfs/dbraw/zinc/66/54/53/568665453.db2.gz AEBBWPODWGUAFL-XMMPIXPASA-N 0 2 440.544 2.763 40 0 IFABLN Cc1cc(N2CC[C@](O)(CN(C)C(=O)CC3(CC(=O)[O-])CCCC3)C2)c2cnccc2[nH+]1 ZINC000257200609 568665503 /nfs/dbraw/zinc/66/55/03/568665503.db2.gz AEBBWPODWGUAFL-DEOSSOPVSA-N 0 2 440.544 2.763 40 0 IFABLN CC(C)Sc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)s1 ZINC000223298101 193963994 /nfs/dbraw/zinc/96/39/94/193963994.db2.gz POEGOUJAOUTNNL-UHFFFAOYSA-N 0 2 442.573 2.943 40 0 IFABLN Cc1cc(F)ccc1S(=O)(=O)Nc1cc(-c2ccco2)nn1[C@H]1CCS(=O)(=O)C1 ZINC000011795961 556657105 /nfs/dbraw/zinc/65/71/05/556657105.db2.gz MDWYXDZZTQQPTH-AWEZNQCLSA-N 0 2 439.490 2.751 40 0 IFABLN C[C@@H](CNc1nc2c(c(=O)[nH]1)CCCC2)NC(=O)c1cccc2nc(C(F)(F)F)[nH]c21 ZINC000019574172 556814253 /nfs/dbraw/zinc/81/42/53/556814253.db2.gz KILIBFFTEBTPHJ-JTQLQIEISA-N 0 2 434.422 2.774 40 0 IFABLN Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)C[C@@H]3SC(=O)NC3=O)CC2)on1 ZINC000257328010 557005174 /nfs/dbraw/zinc/00/51/74/557005174.db2.gz XDTLGTTWDQUKPN-ZQIUZPCESA-N 0 2 443.529 2.880 40 0 IFABLN Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)C[C@H]3SC(=O)NC3=O)CC2)on1 ZINC000257328009 557005215 /nfs/dbraw/zinc/00/52/15/557005215.db2.gz XDTLGTTWDQUKPN-CKEIUWERSA-N 0 2 443.529 2.880 40 0 IFABLN CCC(=O)N1CCc2nc3cc([C@@H]4CCCN(C(=O)Cc5ccccc5)C4)[nH]n3c(=O)c2C1 ZINC000100234564 557253199 /nfs/dbraw/zinc/25/31/99/557253199.db2.gz KINQUEJASPQKPQ-GOSISDBHSA-N 0 2 447.539 2.678 40 0 IFABLN CCC(=O)N1CCc2nc3cc(C4CCN(C(=O)C[C@@H]5C=CCC5)CC4)[nH]n3c(=O)c2C1 ZINC000100243091 557254924 /nfs/dbraw/zinc/25/49/24/557254924.db2.gz XPRRCEIBPFUCIN-MRXNPFEDSA-N 0 2 437.544 2.792 40 0 IFABLN CCC(=O)N1CCc2nc3cc(C4CCN(C(=O)C(CC)CC)CC4)[nH]n3c(=O)c2C1 ZINC000100243068 557254975 /nfs/dbraw/zinc/25/49/75/557254975.db2.gz KGCXPAKZQBVRKV-UHFFFAOYSA-N 0 2 427.549 2.872 40 0 IFABLN CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)s1 ZINC000222788689 557387130 /nfs/dbraw/zinc/38/71/30/557387130.db2.gz IKVANDYBESRAER-UHFFFAOYSA-N 0 2 448.964 2.818 40 0 IFABLN COC(=O)CSc1nnc(NS(=O)(=O)Cc2ccc(Br)cc2)s1 ZINC000225042452 557682186 /nfs/dbraw/zinc/68/21/86/557682186.db2.gz MNSXGNCIQODDMO-UHFFFAOYSA-N 0 2 438.350 2.508 40 0 IFABLN Cc1nc2cc([C@@H]3CCN(C(=O)C(C)(C)C)C3)[nH]n2c(=O)c1CCC(=O)NC(C)(C)C ZINC000257252982 568689944 /nfs/dbraw/zinc/68/99/44/568689944.db2.gz JXBPGPNLSMFKQE-OAHLLOKOSA-N 0 2 429.565 2.953 40 0 IFABLN CC(=O)N1N=C(c2ccc(N(C)C)cc2)C[C@H]1[NH2+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000008863619 569291541 /nfs/dbraw/zinc/29/15/41/569291541.db2.gz NDVWHSOKUWWYHL-GOTSBHOMSA-N 0 2 433.512 2.802 40 0 IFABLN O=C(NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2C[NH+]1CCN(c2ccccn2)CC1)Nc1ccsc1 ZINC000020503902 291350034 /nfs/dbraw/zinc/35/00/34/291350034.db2.gz GOVXHNZQNSCERO-IRFCIJBXSA-N 0 2 440.617 2.797 40 0 biogenic,in-vitro IFABLN CCOc1cc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)ccc1O ZINC000012377911 520785009 /nfs/dbraw/zinc/78/50/09/520785009.db2.gz KIMHTUFULCKHRS-JJRVBVJISA-N 0 2 430.404 2.956 40 0 IFABLN CCc1c(C)nc2cc([C@@H]3CCN(S(=O)(=O)c4cc(C)ccc4OC)C3)[nH]n2c1=O ZINC000012255150 523712108 /nfs/dbraw/zinc/71/21/08/523712108.db2.gz IDVPIAQRRPVFLV-OAHLLOKOSA-N 0 2 430.530 2.801 40 0 IFABLN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 ZINC000021010332 526304827 /nfs/dbraw/zinc/30/48/27/526304827.db2.gz APHRSBJADIFTIZ-CQSZACIVSA-N 0 2 437.465 2.679 40 0 IFABLN Cc1cccnc1[C@@H](Cc1ccsc1)NC(=O)Cc1csc(NS(C)(=O)=O)n1 ZINC000012088434 556401561 /nfs/dbraw/zinc/40/15/61/556401561.db2.gz AIJNAVQFEOKVNB-OAHLLOKOSA-N 0 2 436.584 2.922 40 0 IFABLN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 ZINC000016124323 556584378 /nfs/dbraw/zinc/58/43/78/556584378.db2.gz IUOYYDDTODUNEW-UHFFFAOYSA-N 0 2 440.543 2.679 40 0 IFABLN CC(C)C(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)C(C)(C)C)C4)[nH]n3c(=O)c2C1 ZINC000019085964 556699715 /nfs/dbraw/zinc/69/97/15/556699715.db2.gz CQGJZHDRMJFTSR-HNNXBMFYSA-N 0 2 427.549 2.728 40 0 IFABLN O=C([O-])c1c[nH+]c(CCc2ccc(S(=O)(=O)N3CCCC3)cc2)nc1N1CCCCC1 ZINC000049469279 556705726 /nfs/dbraw/zinc/70/57/26/556705726.db2.gz CBLKPRCOYHJKQL-UHFFFAOYSA-N 0 2 444.557 2.735 40 0 IFABLN O=C([O-])c1ccccc1NC(=O)C[N@@H+]1C[C@@H](c2ccccc2F)[C@]2(C1)CCCCC(=O)N2 ZINC000585260833 557193615 /nfs/dbraw/zinc/19/36/15/557193615.db2.gz JNUNOENLMVPBKQ-MHECFPHRSA-N 0 2 439.487 2.991 40 0 IFABLN O=C([O-])c1ccccc1NC(=O)C[N@H+]1C[C@@H](c2ccccc2F)[C@]2(C1)CCCCC(=O)N2 ZINC000585260833 557193618 /nfs/dbraw/zinc/19/36/18/557193618.db2.gz JNUNOENLMVPBKQ-MHECFPHRSA-N 0 2 439.487 2.991 40 0 IFABLN CCc1c(C)nc2cc([C@@H]3CCCN(C(=O)Cn4nc(C)c(C(C)=O)c4C)C3)[nH]n2c1=O ZINC000100138463 557242300 /nfs/dbraw/zinc/24/23/00/557242300.db2.gz UFDLBBADJBKIOZ-QGZVFWFLSA-N 0 2 438.532 2.728 40 0 IFABLN CCC(=O)N1CCc2nc3cc([C@@H]4CCCN(C(=O)C5CCCC5)C4)[nH]n3c(=O)c2C1 ZINC000100234592 557253278 /nfs/dbraw/zinc/25/32/78/557253278.db2.gz AMXFLPQIHBXLOP-MRXNPFEDSA-N 0 2 425.533 2.626 40 0 IFABLN CCC(=O)N1CCc2nc3cc(C4CCN(C(=O)[C@@H]5CC=CCC5)CC4)[nH]n3c(=O)c2C1 ZINC000100243078 557254813 /nfs/dbraw/zinc/25/48/13/557254813.db2.gz FKGALEAOZPVHJW-QGZVFWFLSA-N 0 2 437.544 2.792 40 0 IFABLN CCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000222759843 557383807 /nfs/dbraw/zinc/38/38/07/557383807.db2.gz FJLDHQLEQJFOKJ-NRFANRHFSA-N 0 2 449.548 2.728 40 0 IFABLN COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2cc(C(=O)OC)ccc2Cl)c1 ZINC000223841495 557519499 /nfs/dbraw/zinc/51/94/99/557519499.db2.gz KPCBEUGHTZHQGE-UHFFFAOYSA-N 0 2 441.845 2.501 40 0 IFABLN CCNC(=O)c1cc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)ccc1OC ZINC000224209759 557575563 /nfs/dbraw/zinc/57/55/63/557575563.db2.gz QFPLURAKYWJOJB-UHFFFAOYSA-N 0 2 430.577 2.845 40 0 IFABLN CCCCOc1ccc(NC(=O)C[N@@H+]2C[C@@H](O)[C@H](Oc3ccc(C(=O)[O-])cc3)C2)cc1 ZINC000257213837 568671687 /nfs/dbraw/zinc/67/16/87/568671687.db2.gz CJGLBYIIAGYIQX-NHCUHLMSSA-N 0 2 428.485 2.626 40 0 IFABLN CCCCOc1ccc(NC(=O)C[N@H+]2C[C@@H](O)[C@H](Oc3ccc(C(=O)[O-])cc3)C2)cc1 ZINC000257213837 568671689 /nfs/dbraw/zinc/67/16/89/568671689.db2.gz CJGLBYIIAGYIQX-NHCUHLMSSA-N 0 2 428.485 2.626 40 0 IFABLN CN(CC1(O)CCN(c2cccc3[nH+]ccn32)CC1)C(=O)CC1(CC(=O)[O-])CCCC1 ZINC000257263619 568694853 /nfs/dbraw/zinc/69/48/53/568694853.db2.gz LQTNCTQIIRDGGR-UHFFFAOYSA-N 0 2 428.533 2.549 40 0 IFABLN Cc1cc(N2CCC(O)(CN(C)C(=O)CC(C)(C)CC(=O)[O-])CC2)c2cnccc2[nH+]1 ZINC000257340477 568728600 /nfs/dbraw/zinc/72/86/00/568728600.db2.gz ZGHWNRXUQLPDQX-UHFFFAOYSA-N 0 2 428.533 2.619 40 0 IFABLN CCOc1cc([C@@H]2Nc3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)ccc1OCC(=O)[O-] ZINC000261362152 569315671 /nfs/dbraw/zinc/31/56/71/569315671.db2.gz GRROLUPVKIHFQQ-LJQANCHMSA-O 0 2 441.489 2.693 40 0 IFABLN COc1ccc(OC)c(N2C(=O)C[C@@H](c3c(C)[nH]n(-c4nc5ccccc5[nH]4)c3=O)C2=O)c1 ZINC000100069167 524843930 /nfs/dbraw/zinc/84/39/30/524843930.db2.gz QNCXNUUPKCZQTP-AWEZNQCLSA-N 0 2 447.451 2.827 40 0 IFABLN O=C1C(=Cc2ccc(Cl)c(Cl)c2)N=C(c2ccccc2)N1Nc1nc(O)cc(=O)[nH]1 ZINC000001651115 555708217 /nfs/dbraw/zinc/70/82/17/555708217.db2.gz PGWSHZXVGCVESQ-OQLLNIDSSA-N 0 2 442.262 2.530 40 0 IFABLN O=C(C[C@@H]1SC(=O)NC1=O)Oc1ccc([C@@H]2SCC(=O)N2c2ccc(O)cc2)cc1 ZINC000028294995 556451485 /nfs/dbraw/zinc/45/14/85/556451485.db2.gz VGSWBGLPINHSFY-KXBFYZLASA-N 0 2 444.490 2.818 40 0 IFABLN COc1cccc2c(O)c(C(=O)N3CCC[C@H](c4cc5nc(C)cc(=O)n5[nH]4)C3)cnc12 ZINC000019116781 556699839 /nfs/dbraw/zinc/69/98/39/556699839.db2.gz HNZBLHVTFXDXRD-AWEZNQCLSA-N 0 2 433.468 2.613 40 0 IFABLN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(OC)cc3)cc2)s1 ZINC000054360551 556730416 /nfs/dbraw/zinc/73/04/16/556730416.db2.gz HPTHJOUYKLSTBJ-UHFFFAOYSA-N 0 2 448.526 2.927 40 0 IFABLN CCCC(=O)N1CCc2nc3cc([C@@H]4CCCN(C(=O)C5CCC5)C4)[nH]n3c(=O)c2C1 ZINC000100234490 557253216 /nfs/dbraw/zinc/25/32/16/557253216.db2.gz SFUGLFXUAXKVFW-MRXNPFEDSA-N 0 2 425.533 2.626 40 0 IFABLN CC[C@H](C)C(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)C(C)C)CC4)C1 ZINC000100234515 557253288 /nfs/dbraw/zinc/25/32/88/557253288.db2.gz UHRJJINEMXFVHU-HOTGVXAUSA-N 0 2 427.549 2.728 40 0 IFABLN CCC(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)C5CCCC5)C4)[nH]n3c(=O)c2C1 ZINC000100234593 557253300 /nfs/dbraw/zinc/25/33/00/557253300.db2.gz AMXFLPQIHBXLOP-INIZCTEOSA-N 0 2 425.533 2.626 40 0 IFABLN O=C(C1CC1)N1CCc2nc3cc([C@@H]4CCCN(C(=O)C5CCCC5)C4)[nH]n3c(=O)c2C1 ZINC000100234553 557253321 /nfs/dbraw/zinc/25/33/21/557253321.db2.gz NRJPIIRLMDOQFH-QGZVFWFLSA-N 0 2 437.544 2.626 40 0 IFABLN CCC(=O)N1CCc2nc3cc(C4CCN(C(=O)C5CCCC5)CC4)[nH]n3c(=O)c2C1 ZINC000100242813 557254489 /nfs/dbraw/zinc/25/44/89/557254489.db2.gz FFQSMMNXJQWOEL-UHFFFAOYSA-N 0 2 425.533 2.626 40 0 IFABLN Cc1nc2cc([C@H]3CCCN(C(=O)[C@H](C)n4ncc5ccccc5c4=O)C3)[nH]n2c(=O)c1C ZINC000100723868 557271394 /nfs/dbraw/zinc/27/13/94/557271394.db2.gz UGXANAPKZAVVSK-WMZOPIPTSA-N 0 2 446.511 2.729 40 0 IFABLN Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)C[C@H]3SC(=O)NC3=O)CC2)on1 ZINC000100743727 557274634 /nfs/dbraw/zinc/27/46/34/557274634.db2.gz XDTLGTTWDQUKPN-JKIFEVAISA-N 0 2 443.529 2.880 40 0 IFABLN CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)s1 ZINC000224417025 557603967 /nfs/dbraw/zinc/60/39/67/557603967.db2.gz GHYHHQZBXNBJMA-UHFFFAOYSA-N 0 2 442.573 2.863 40 0 IFABLN COc1ccc(S(=O)(=O)Nc2nnc(SC)s2)cc1C(=O)N1CCC(C)CC1 ZINC000224871847 557660606 /nfs/dbraw/zinc/66/06/06/557660606.db2.gz VAEISOKYEBCFCH-UHFFFAOYSA-N 0 2 442.588 2.942 40 0 IFABLN COC(=O)c1c(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c1CCCC2 ZINC000225080339 557685940 /nfs/dbraw/zinc/68/59/40/557685940.db2.gz UEYYXZAXEBFCMP-UHFFFAOYSA-N 0 2 448.522 2.868 40 0 IFABLN Cc1cc(N2CCC[C@](O)(CN(C)C(=O)CC(C)(C)CC(=O)[O-])C2)c2cnccc2[nH+]1 ZINC000257201958 568666069 /nfs/dbraw/zinc/66/60/69/568666069.db2.gz AJUOURRNXBKIHW-QHCPKHFHSA-N 0 2 428.533 2.619 40 0 IFABLN Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)CC(C)(C)CC(=O)[O-])C2)c2cnccc2[nH+]1 ZINC000257201957 568666161 /nfs/dbraw/zinc/66/61/61/568666161.db2.gz AJUOURRNXBKIHW-HSZRJFAPSA-N 0 2 428.533 2.619 40 0 IFABLN CS(=O)(=O)c1cn[nH]c1[C@H]1CCCN(C(=O)C2(Cc3ccccc3)CCOCC2)C1 ZINC000257207293 568668501 /nfs/dbraw/zinc/66/85/01/568668501.db2.gz BHCSITJBAALILM-SFHVURJKSA-N 0 2 431.558 2.559 40 0 IFABLN CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)C2(Cc3ccccc3)CCOCC2)C1 ZINC000257207292 568668682 /nfs/dbraw/zinc/66/86/82/568668682.db2.gz BHCSITJBAALILM-GOSISDBHSA-N 0 2 431.558 2.559 40 0 IFABLN O=C([O-])c1ccc(O[C@@H]2C[N@@H+](CC(=O)Nc3ccc(Oc4cccnc4)cc3)C[C@H]2O)cc1 ZINC000257261320 568693971 /nfs/dbraw/zinc/69/39/71/568693971.db2.gz LGTIPRRVTADHDJ-FGZHOGPDSA-N 0 2 449.463 2.635 40 0 IFABLN O=C([O-])c1ccc(O[C@@H]2C[N@H+](CC(=O)Nc3ccc(Oc4cccnc4)cc3)C[C@H]2O)cc1 ZINC000257261320 568693973 /nfs/dbraw/zinc/69/39/73/568693973.db2.gz LGTIPRRVTADHDJ-FGZHOGPDSA-N 0 2 449.463 2.635 40 0 IFABLN O=C([O-])CNc1nc(Nc2ccc(I)cc2Cl)cc(C2CC2)[nH+]1 ZINC000328965260 568807736 /nfs/dbraw/zinc/80/77/36/568807736.db2.gz CBXPJHXVDLDLMX-UHFFFAOYSA-N 0 2 444.660 2.696 40 0 IFABLN COc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1OC ZINC000009833237 569298213 /nfs/dbraw/zinc/29/82/13/569298213.db2.gz PWOBWFHKKKSBMV-CPUCHLNUSA-N 0 2 430.404 2.869 40 0 IFABLN CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)N1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)[C@H]2C(=O)[O-] ZINC000035898189 519393536 /nfs/dbraw/zinc/39/35/36/519393536.db2.gz YWBPPUGIRVBOCM-XQTRSNPVSA-N 0 2 426.513 2.753 40 0 IFABLN CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000022516680 525226138 /nfs/dbraw/zinc/22/61/38/525226138.db2.gz MIMQBGONAXPBDF-UHFFFAOYSA-N 0 2 446.510 2.506 40 0 IFABLN Cc1cc(N2C(=O)NC(=O)C(=C3C(=O)Nc4ccccc43)C2=O)ccc1Br ZINC000408760343 556687256 /nfs/dbraw/zinc/68/72/56/556687256.db2.gz XADRYXBBQQXDQM-CCEZHUSRSA-N 0 2 426.226 2.746 40 0 IFABLN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc(OC)c3)cc2)s1 ZINC000054360563 556730439 /nfs/dbraw/zinc/73/04/39/556730439.db2.gz FASZHDQYVHUMRK-UHFFFAOYSA-N 0 2 448.526 2.927 40 0 IFABLN CC(=O)Nc1nc(C(=O)N2CCC[C@@H](c3cc4nc5c(c(=O)n4[nH]3)CCCC5)C2)cs1 ZINC000100138517 557242357 /nfs/dbraw/zinc/24/23/57/557242357.db2.gz LBZCTPICSGDWIJ-CYBMUJFWSA-N 0 2 440.529 2.748 40 0 IFABLN CCC(=O)N1CCc2nc3cc(C4CCN(C(=O)c5cccs5)CC4)[nH]n3c(=O)c2C1 ZINC000100242798 557254437 /nfs/dbraw/zinc/25/44/37/557254437.db2.gz AIAASYSEWJJMKB-UHFFFAOYSA-N 0 2 439.541 2.811 40 0 IFABLN CCc1cc(=O)n2[nH]c([C@H]3CCN(C(=O)Cc4cc(OC)c(OC)c(OC)c4)C3)cc2n1 ZINC000100727501 557271723 /nfs/dbraw/zinc/27/17/23/557271723.db2.gz PRNANNDSROANQE-HNNXBMFYSA-N 0 2 440.500 2.582 40 0 IFABLN CCC(=O)Nc1nnc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)s1 ZINC000222665082 557370446 /nfs/dbraw/zinc/37/04/46/557370446.db2.gz DVUNZRRCAUCPFW-UHFFFAOYSA-N 0 2 442.573 2.831 40 0 IFABLN COc1ccc(S(=O)(=O)Nc2nnc(SC)s2)cc1I 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ZINC000224974328 557673236 /nfs/dbraw/zinc/67/32/36/557673236.db2.gz LOWAFXUSKAGUJN-UHFFFAOYSA-N 0 2 442.573 2.863 40 0 IFABLN CCCCOc1ccc(NC(=O)C[N@@H+]2C[C@@H](O)[C@H](Oc3cccc(C(=O)[O-])c3)C2)cc1 ZINC000257252658 568689900 /nfs/dbraw/zinc/68/99/00/568689900.db2.gz JVPOVYQDSAJOOY-NHCUHLMSSA-N 0 2 428.485 2.626 40 0 IFABLN CCCCOc1ccc(NC(=O)C[N@H+]2C[C@@H](O)[C@H](Oc3cccc(C(=O)[O-])c3)C2)cc1 ZINC000257252658 568689904 /nfs/dbraw/zinc/68/99/04/568689904.db2.gz JVPOVYQDSAJOOY-NHCUHLMSSA-N 0 2 428.485 2.626 40 0 IFABLN CN(C[C@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)CC1(CC(=O)[O-])CCCC1 ZINC000257278078 568701401 /nfs/dbraw/zinc/70/14/01/568701401.db2.gz OARNMRDTAQFIAT-XMMPIXPASA-N 0 2 440.544 2.845 40 0 IFABLN CC(=O)N1N=C(c2ccc(N(C)C)cc2)C[C@@H]1[NH2+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000008863621 569291563 /nfs/dbraw/zinc/29/15/63/569291563.db2.gz NDVWHSOKUWWYHL-XZOQPEGZSA-N 0 2 433.512 2.802 40 0 IFABLN O=S(=O)(Nc1ncccn1)c1ccc(NS(=O)(=O)c2cccc3cccnc32)cc1 ZINC000013948406 556344223 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