smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CCN2C(=O)NC(=O)C(=CNCCCn3cc[nH+]c3)C2=O)cc1OC ZINC000101085699 557236278 /nfs/dbraw/zinc/23/62/78/557236278.db2.gz XXOFQNZIMBVWQP-DTQAZKPQSA-N 1 2 427.461 1.085 50 10 IDCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCC(=O)N4CCOCC4)co3)CC2)cc1 ZINC000056949786 569428293 /nfs/dbraw/zinc/42/82/93/569428293.db2.gz DMHSTANXYQMPBG-UHFFFAOYSA-N 1 2 443.500 1.208 50 10 IDCALO COc1ccc(N2CC[NH+]([C@H](CNS(C)(=O)=O)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000022851683 524433549 /nfs/dbraw/zinc/43/35/49/524433549.db2.gz VVRKHLVZZHADRL-LJQANCHMSA-N 1 2 433.530 1.836 50 10 IDCALO CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(C)=O)CC1 ZINC000100163470 557245436 /nfs/dbraw/zinc/24/54/36/557245436.db2.gz QXMWGONNMBUZLA-XDJHFCHBSA-N 1 2 428.493 1.735 50 10 IDCALO COc1ccc(N2CC[NH+](CCNC(=O)c3c(C)oc4ncn(C)c(=O)c43)CC2)cc1 ZINC000065329490 569136984 /nfs/dbraw/zinc/13/69/84/569136984.db2.gz NLNODBFYZNDAEZ-UHFFFAOYSA-N 1 2 425.489 1.396 50 10 IDCALO CCCNC(=O)Cn1cc(OC)c(=O)cc1C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000022698817 519882140 /nfs/dbraw/zinc/88/21/40/519882140.db2.gz BCGODJAKKAWMMH-UHFFFAOYSA-N 1 2 428.533 1.714 50 10 IDCALO COCCNC(=O)COc1coc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1=O ZINC000056949933 569428299 /nfs/dbraw/zinc/42/82/99/569428299.db2.gz FVLJMWSNDHYPND-UHFFFAOYSA-N 1 2 431.489 1.112 50 10 IDCALO COc1ccc(N2CC[NH+](CCNS(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1 ZINC000056997517 569428813 /nfs/dbraw/zinc/42/88/13/569428813.db2.gz PLBSNICXFABIOC-UHFFFAOYSA-N 1 2 435.546 1.813 50 10 IDCALO CN1CCc2cc([C@H](CNC(=O)Cn3c4ccccc4oc3=O)[NH+]3CCOCC3)ccc21 ZINC000038671968 569466585 /nfs/dbraw/zinc/46/65/85/569466585.db2.gz IAXXYZLKOYYRMV-NRFANRHFSA-N 1 2 436.512 1.777 50 10 IDCALO Cc1[nH+]c[nH]c1CSCCNC(=O)C(=O)Nc1ccc(C(=O)c2nccn2C)cc1 ZINC000040268143 569497530 /nfs/dbraw/zinc/49/75/30/569497530.db2.gz NOCWOQQQJNJCHV-UHFFFAOYSA-N 1 2 426.502 1.671 50 10 IDCALO CCOC(=O)CCc1c(C)c2ccc(O)c(C[NH2+][C@@]3(C)CCS(=O)(=O)C3)c2oc1=O ZINC000009530466 569545040 /nfs/dbraw/zinc/54/50/40/569545040.db2.gz QWOLDCZHDDATKY-NRFANRHFSA-N 1 2 437.514 1.970 50 10 IDCALO O=S(=O)(c1ccc2c(c1)OCCCO2)N1CC[NH+](Cc2cc3c(cc2O)OCO3)CC1 ZINC000023866586 557121598 /nfs/dbraw/zinc/12/15/98/557121598.db2.gz BZEMDAFVYLGLPN-UHFFFAOYSA-N 1 2 448.497 1.789 50 10 IDCALO COCCCNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000056946156 563142957 /nfs/dbraw/zinc/14/29/57/563142957.db2.gz CFFYBSFUVLWHPL-HXUWFJFHSA-N 1 2 444.532 1.420 50 10 IDCALO CN(C)c1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000036386921 569093402 /nfs/dbraw/zinc/09/34/02/569093402.db2.gz BVOFCIADVHJLFU-UHFFFAOYSA-N 1 2 430.574 1.961 50 10 IDCALO COCCNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000056946011 569428170 /nfs/dbraw/zinc/42/81/70/569428170.db2.gz YMWHOCANCQIIJD-LJQANCHMSA-N 1 2 430.505 1.030 50 10 IDCALO C[C@@H]1c2cc3c(cc2CC[N@H+]1CC(=O)NCCN1C(=O)CSC1=S)OCCCO3 ZINC000009129285 569505694 /nfs/dbraw/zinc/50/56/94/569505694.db2.gz QHNPCKSEDBWUJI-CYBMUJFWSA-N 1 2 435.571 1.744 50 10 IDCALO C[C@@H]1c2cc3c(cc2CC[N@@H+]1CC(=O)NCCN1C(=O)CSC1=S)OCCCO3 ZINC000009129285 569505695 /nfs/dbraw/zinc/50/56/95/569505695.db2.gz QHNPCKSEDBWUJI-CYBMUJFWSA-N 1 2 435.571 1.744 50 10 IDCALO COc1ccc(N2CC[NH+](CCNC(=O)c3c(C)oc4c3C3=NCCN3C=N4)CC2)cc1 ZINC000100696260 556650712 /nfs/dbraw/zinc/65/07/12/556650712.db2.gz NEQPEXDCPSESCU-UHFFFAOYSA-N 1 2 436.516 1.884 50 10 IDCALO COc1ccc(N2CCN(C(=O)c3ccc(=O)n(CC[NH+]4CCOCC4)c3)CC2)cc1 ZINC000064760542 568952203 /nfs/dbraw/zinc/95/22/03/568952203.db2.gz GKIIAMKBIMDALK-UHFFFAOYSA-N 1 2 426.517 1.152 50 10 IDCALO CCCCN1C(=O)NC(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O ZINC000020410762 569364009 /nfs/dbraw/zinc/36/40/09/569364009.db2.gz DUZRJVRGWPLIEY-LTBFUDJGSA-N 1 2 444.488 1.305 50 10 biogenic IDCALO CCCCN1C(=O)NC(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C1=O ZINC000020410762 569364010 /nfs/dbraw/zinc/36/40/10/569364010.db2.gz DUZRJVRGWPLIEY-LTBFUDJGSA-N 1 2 444.488 1.305 50 10 biogenic IDCALO COc1ccc(N2CC[NH+](CCNS(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000056997525 569428841 /nfs/dbraw/zinc/42/88/41/569428841.db2.gz GJVXUEXLFQJGGD-UHFFFAOYSA-N 1 2 433.530 1.567 50 10 IDCALO O=C1NC(=S)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000019359379 556745744 /nfs/dbraw/zinc/74/57/44/556745744.db2.gz KCNIULMRRSOWJV-SDNWHVSQSA-N 1 2 428.436 1.259 50 10 IDCALO COc1ccc(N2CCN(C(=O)CN3CCC[N@H+](CC(=O)NC(C)(C)C)CC3)CC2)cc1 ZINC000022921891 557047926 /nfs/dbraw/zinc/04/79/26/557047926.db2.gz OCOCCGRYZXDNMW-UHFFFAOYSA-N 1 2 445.608 1.266 50 10 IDCALO COc1ccc(N2CCN(C(=O)CN3CCC[N@@H+](CC(=O)NC(C)(C)C)CC3)CC2)cc1 ZINC000022921891 557047929 /nfs/dbraw/zinc/04/79/29/557047929.db2.gz OCOCCGRYZXDNMW-UHFFFAOYSA-N 1 2 445.608 1.266 50 10 IDCALO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C)C3=O)c(NCC[NH+]3CCOCC3)nc12 ZINC000033441887 557398644 /nfs/dbraw/zinc/39/86/44/557398644.db2.gz ONAUFGLPOQATCX-NTCAYCPXSA-N 1 2 445.570 1.578 50 10 IDCALO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)NCc3ccc(Cl)cc3)CC2)cc1 ZINC000056997775 569428828 /nfs/dbraw/zinc/42/88/28/569428828.db2.gz KYCAUMVEQGDTIW-UHFFFAOYSA-N 1 2 430.936 1.903 50 10 IDCALO CCOC(=O)CCc1c(C)c2ccc(O)c(C[NH2+][C@]3(C)CCS(=O)(=O)C3)c2oc1=O ZINC000009530465 569545011 /nfs/dbraw/zinc/54/50/11/569545011.db2.gz QWOLDCZHDDATKY-OAQYLSRUSA-N 1 2 437.514 1.970 50 10 IDCALO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(NCC[NH+]3CCOCC3)nc12 ZINC000008858217 556227711 /nfs/dbraw/zinc/22/77/11/556227711.db2.gz ONAUFGLPOQATCX-QINSGFPZSA-N 1 2 445.570 1.578 50 10 IDCALO COc1ccc(N2CC[NH+](CC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1 ZINC000034863271 556584388 /nfs/dbraw/zinc/58/43/88/556584388.db2.gz JGPREXDXBZKQGU-UHFFFAOYSA-N 1 2 426.473 1.937 50 10 IDCALO CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=O)C(C)C)CC1 ZINC000100079858 557231631 /nfs/dbraw/zinc/23/16/31/557231631.db2.gz ZZOXWVDGPPNSFZ-XMHGGMMESA-N 1 2 428.493 1.591 50 10 IDCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)Nc3ccon3)c3ccco3)CC2)cc1 ZINC000038637584 569465118 /nfs/dbraw/zinc/46/51/18/569465118.db2.gz ZAYVNHGBTDASCC-SFHVURJKSA-N 1 2 439.472 1.894 50 10 IDCALO C[N@@H+](Cc1ccc(N2CCOCC2)cc1)CN1C(=O)C(=O)N(Cc2cccs2)C1=O ZINC000015285774 556516053 /nfs/dbraw/zinc/51/60/53/556516053.db2.gz QCBSYYOUTAEQCL-UHFFFAOYSA-N 1 2 428.514 1.965 50 10 IDCALO C[N@H+](Cc1ccc(N2CCOCC2)cc1)CN1C(=O)C(=O)N(Cc2cccs2)C1=O ZINC000015285774 556516055 /nfs/dbraw/zinc/51/60/55/556516055.db2.gz QCBSYYOUTAEQCL-UHFFFAOYSA-N 1 2 428.514 1.965 50 10 IDCALO COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCC[NH+]1CCOCC1 ZINC000019638474 556836371 /nfs/dbraw/zinc/83/63/71/556836371.db2.gz WIMQZKZTDQEQRL-RGEXLXHISA-N 1 2 443.529 1.758 50 10 IDCALO CC(=O)N1CC[NH+](CCNC=C2C(=O)NC(=O)N(c3cccc4ccccc43)C2=O)CC1 ZINC000001850791 568741800 /nfs/dbraw/zinc/74/18/00/568741800.db2.gz QKYPGESYNOWWEL-XDJHFCHBSA-N 1 2 435.484 1.060 50 10 IDCALO O=C1c2ccccc2-c2onc3c2c1c(N1CCOCC1)cc3N1CC[NH+](CCO)CC1 ZINC000020322199 569360281 /nfs/dbraw/zinc/36/02/81/569360281.db2.gz XVSGCKZBEMJNAJ-UHFFFAOYSA-N 1 2 434.496 1.990 50 10 IDCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCC(=O)N4CCCC4)co3)CC2)cc1 ZINC000056949771 569428344 /nfs/dbraw/zinc/42/83/44/569428344.db2.gz NRNYKHKSRZDGDY-UHFFFAOYSA-N 1 2 427.501 1.972 50 10 IDCALO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 ZINC000056997783 569428834 /nfs/dbraw/zinc/42/88/34/569428834.db2.gz KGTVNCQRCXFJGN-UHFFFAOYSA-N 1 2 426.473 1.301 50 10 IDCALO CN1CCc2cc([C@@H](CNC(=O)Cn3c4ccccc4oc3=O)[NH+]3CCOCC3)ccc21 ZINC000038671966 569466560 /nfs/dbraw/zinc/46/65/60/569466560.db2.gz IAXXYZLKOYYRMV-OAQYLSRUSA-N 1 2 436.512 1.777 50 10 IDCALO C[C@H]1c2cc3c(cc2CC[N@H+]1CC(=O)NCCN1C(=O)CSC1=S)OCCCO3 ZINC000009129286 569505745 /nfs/dbraw/zinc/50/57/45/569505745.db2.gz QHNPCKSEDBWUJI-ZDUSSCGKSA-N 1 2 435.571 1.744 50 10 IDCALO C[C@H]1c2cc3c(cc2CC[N@@H+]1CC(=O)NCCN1C(=O)CSC1=S)OCCCO3 ZINC000009129286 569505746 /nfs/dbraw/zinc/50/57/46/569505746.db2.gz QHNPCKSEDBWUJI-ZDUSSCGKSA-N 1 2 435.571 1.744 50 10 IDCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)NC(C)C)CC2)cc1 ZINC000022698819 524425578 /nfs/dbraw/zinc/42/55/78/524425578.db2.gz PMXAFPUZEHYILZ-UHFFFAOYSA-N 1 2 428.533 1.712 50 10 IDCALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1 ZINC000058450218 556789230 /nfs/dbraw/zinc/78/92/30/556789230.db2.gz KAHAZHCAMLBINC-UHFFFAOYSA-N 1 2 432.546 1.706 50 10 IDCALO COc1cc(N2C(=O)C(=CNCCCn3cc[nH+]c3)C(=O)NC2=S)cc(OC)c1OC ZINC000019994990 556957125 /nfs/dbraw/zinc/95/71/25/556957125.db2.gz DULOIHUTAJUBFQ-SDNWHVSQSA-N 1 2 445.501 1.220 50 10 IDCALO Cc1cc(N2CCN(CC(=O)NCc3cc([N+](=O)[O-])ccc3O)CC2)nc(C(C)C)[nH+]1 ZINC000027545363 557264852 /nfs/dbraw/zinc/26/48/52/557264852.db2.gz FEUSXVJWDWBPTD-UHFFFAOYSA-N 1 2 428.493 1.961 50 10 IDCALO COCCCNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000056946154 563142929 /nfs/dbraw/zinc/14/29/29/563142929.db2.gz CFFYBSFUVLWHPL-FQEVSTJZSA-N 1 2 444.532 1.420 50 10 IDCALO CCCCN1C(=O)NC(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O ZINC000020410764 569364023 /nfs/dbraw/zinc/36/40/23/569364023.db2.gz DUZRJVRGWPLIEY-BAAYTWLHSA-N 1 2 444.488 1.305 50 10 biogenic IDCALO CCCCN1C(=O)NC(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C1=O ZINC000020410764 569364024 /nfs/dbraw/zinc/36/40/24/569364024.db2.gz DUZRJVRGWPLIEY-BAAYTWLHSA-N 1 2 444.488 1.305 50 10 biogenic IDCALO COc1ccc(N2CC[NH+](CCNS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1 ZINC000057120815 569429602 /nfs/dbraw/zinc/42/96/02/569429602.db2.gz GOVXAYPIZBPUIG-UHFFFAOYSA-N 1 2 446.529 1.241 50 10 IDCALO COCCNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000056946009 569428101 /nfs/dbraw/zinc/42/81/01/569428101.db2.gz YMWHOCANCQIIJD-IBGZPJMESA-N 1 2 430.505 1.030 50 10 IDCALO COc1ccc(N2CC[NH+](CCNS(=O)(=O)c3cc(OC)ccc3OC)CC2)cc1 ZINC000056997512 569428858 /nfs/dbraw/zinc/42/88/58/569428858.db2.gz HMWAOIKLDLPMBB-UHFFFAOYSA-N 1 2 435.546 1.813 50 10 IDCALO COc1ccc(N2CC[NH+](CCNS(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1 ZINC000056997511 569428875 /nfs/dbraw/zinc/42/88/75/569428875.db2.gz NCDBVJFHRDXTMS-UHFFFAOYSA-N 1 2 432.546 1.754 50 10 IDCALO Cc1[nH+]c[nH]c1CSCCNC(=O)C(=O)Nc1cccc(N2CCCS2(=O)=O)c1 ZINC000040267019 569497404 /nfs/dbraw/zinc/49/74/04/569497404.db2.gz UFIFXAWZOPZFSL-UHFFFAOYSA-N 1 2 437.547 1.246 50 10 IDCALO COc1ccc(N2CC[NH+]([C@@H](CNS(C)(=O)=O)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000022851681 524432669 /nfs/dbraw/zinc/43/26/69/524432669.db2.gz VVRKHLVZZHADRL-IBGZPJMESA-N 1 2 433.530 1.836 50 10 IDCALO CCOC(=O)c1ccc(S(=O)(=O)N2CC[NH+](Cc3cc4c(cc3O)OCO4)CC2)cc1 ZINC000025266552 557202183 /nfs/dbraw/zinc/20/21/83/557202183.db2.gz ZWOIMYRGHCTTDV-UHFFFAOYSA-N 1 2 448.497 1.804 50 10 IDCALO C[NH+](C)CCCNC=C1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O ZINC000002208767 132248874 /nfs/dbraw/zinc/24/88/74/132248874.db2.gz SKKXAPNAJXMNNR-JLHYYAGUSA-N 1 2 442.257 1.299 50 10 IDCALO CS(=O)(=O)N1CC[NH+](Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)CC1 ZINC000028787407 556461008 /nfs/dbraw/zinc/46/10/08/556461008.db2.gz HPKXISFOGCREMY-UHFFFAOYSA-N 1 2 433.530 1.095 50 10 IDCALO O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCCC[NH+]1CCOCC1 ZINC000020265673 557004457 /nfs/dbraw/zinc/00/44/57/557004457.db2.gz NDDQETMPSBTHLC-NTCAYCPXSA-N 1 2 437.294 1.228 50 10 IDCALO COc1ccc(CCN2C(=O)NC(=O)C(=CNCCCn3cc[nH+]c3)C2=O)cc1OC ZINC000020331121 557008529 /nfs/dbraw/zinc/00/85/29/557008529.db2.gz XXOFQNZIMBVWQP-SSZFMOIBSA-N 1 2 427.461 1.085 50 10 IDCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)Nc3ccon3)c3ccco3)CC2)cc1 ZINC000038637589 569465104 /nfs/dbraw/zinc/46/51/04/569465104.db2.gz ZAYVNHGBTDASCC-GOSISDBHSA-N 1 2 439.472 1.894 50 10 IDCALO