smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CNC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)cc1 ZINC000004895512 204087255 /nfs/dbraw/zinc/08/72/55/204087255.db2.gz VTNPBSLUOCTZNR-UHFFFAOYSA-N 0 1 397.454 2.532 3 0 GFAFMN CNS(=O)(=O)c1cccc(-c2ccc([C@@](O)(c3cnc[nH]3)C(C)C)cc2)c1 ZINC000071318003 205281194 /nfs/dbraw/zinc/28/11/94/205281194.db2.gz IPNCNQRVJPVKSD-HXUWFJFHSA-N 0 1 385.489 2.877 1 0 GFAFMN OC(c1cccnc1)(c1cccnc1)[C@H](Cc1ccccc1)N1CCOCC1 ZINC000049113520 205126999 /nfs/dbraw/zinc/12/69/99/205126999.db2.gz IOINRDOSUIAQPJ-QFIPXVFZSA-N 0 1 375.472 2.656 1 0 GFAFMN CCOc1ccccc1-n1c(CN2CCN(C)CC2)nc2ccccc2c1=O ZINC000036381359 205015514 /nfs/dbraw/zinc/01/55/14/205015514.db2.gz JTWPBQZMXSQRCM-UHFFFAOYSA-N 0 1 378.476 2.532 1 0 GFAFMN COc1cc([C@@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)cc(O)c1OC ZINC000040900264 205074105 /nfs/dbraw/zinc/07/41/05/205074105.db2.gz HIHOSHVAVAUYLA-KRWDZBQOSA-N 0 1 383.356 2.506 1 0 GFAFMN COc1cc([C@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)cc(O)c1OC ZINC000040900261 205074654 /nfs/dbraw/zinc/07/46/54/205074654.db2.gz HIHOSHVAVAUYLA-QGZVFWFLSA-N 0 1 383.356 2.506 1 0 GFAFMN COc1cc(OC)cc([C@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCCO4)c1 ZINC000040943096 205075839 /nfs/dbraw/zinc/07/58/39/205075839.db2.gz REEDUWHSZNKIBU-LJQANCHMSA-N 0 1 381.384 2.843 1 0 GFAFMN O=C(c1cccnc1)N1CCc2nc(-c3cc4cc(F)ccc4[nH]c3=O)[nH]c2C1 ZINC000068267319 205271928 /nfs/dbraw/zinc/27/19/28/205271928.db2.gz YBOJYRLDNAYSID-UHFFFAOYSA-N 0 1 389.390 2.651 1 0 GFAFMN C[NH2+][C@H](C[S@](C)=O)c1nccc2c1[nH]c1ccc([O-])c(Br)c12 ZINC000072107579 205303239 /nfs/dbraw/zinc/30/32/39/205303239.db2.gz DTUWGVFAFSMFHN-ZQJOYCHOSA-N 0 1 382.283 2.823 1 0 GFAFMN Nc1nc(-c2cc(Cl)cc(Cl)c2)c(I)c(=O)[nH]1 ZINC000003653776 204016769 /nfs/dbraw/zinc/01/67/69/204016769.db2.gz QXOMUWHOYUICFL-UHFFFAOYSA-N 0 1 381.988 2.931 1 0 GFAFMN c1nc2ccc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccncc3)cc2[nH]1 ZINC000095598131 136182492 /nfs/dbraw/zinc/18/24/92/136182492.db2.gz KNXLROPQNFNDQQ-UHFFFAOYSA-N 0 1 399.458 2.946 1 0 GFAFMN c1nc2cc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccncc3)ccc2[nH]1 ZINC000095598131 136182493 /nfs/dbraw/zinc/18/24/93/136182493.db2.gz KNXLROPQNFNDQQ-UHFFFAOYSA-N 0 1 399.458 2.946 1 0 GFAFMN CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCCC(=O)OC)CCC2 ZINC000014966528 581094434 /nfs/dbraw/zinc/09/44/34/581094434.db2.gz KOZVNMWDJGMEPW-UHFFFAOYSA-N 0 1 383.496 2.966 1 0 GFAFMN COc1cc2c(cc1OC)CN([C@@H]1CCCN(C(=O)CCSC)C1)CC2 ZINC000012315963 204395433 /nfs/dbraw/zinc/39/54/33/204395433.db2.gz DMGCIYUGINHPDI-QGZVFWFLSA-N 0 1 378.538 2.806 1 0 GFAFMN Nc1ncc(-c2cnn(C3CC[NH2+]CC3)c2)cc1-c1nc2cccc([O-])c2o1 ZINC000084655067 205396876 /nfs/dbraw/zinc/39/68/76/205396876.db2.gz FPDPHJMRURDGEZ-UHFFFAOYSA-N 0 1 376.420 2.966 1 0 GFAFMN COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)CC(F)(F)F)C2)CC1 ZINC000061688102 537069214 /nfs/dbraw/zinc/06/92/14/537069214.db2.gz AJNUDTINQHWBPX-OAHLLOKOSA-N 0 1 385.430 2.761 3 0 GFAFMN O=C(CO[C@@H](c1ccccc1)c1c(Cl)cncc1Cl)N1CCNCC1 ZINC000045325086 205095104 /nfs/dbraw/zinc/09/51/04/205095104.db2.gz KSAGVTKIVFWALZ-SFHVURJKSA-N 0 1 380.275 2.926 1 0 GFAFMN C[NH+]1CCN(c2ccc3c(=O)c(C(=O)[O-])cn(-c4c(F)cccc4F)c3c2)CC1 ZINC000103280663 205645704 /nfs/dbraw/zinc/64/57/04/205645704.db2.gz UKKMJBOONKSARQ-UHFFFAOYSA-N 0 1 399.397 2.719 1 0 GFAFMN Cc1c2c(cc3c(=O)cc(N4CCOCC4)oc13)C[C@@H](CN1CCCCC1)O2 ZINC000026577755 207316059 /nfs/dbraw/zinc/31/60/59/207316059.db2.gz MMFIZRDSJFTHKM-KRWDZBQOSA-N 0 1 384.476 2.727 1 0 GFAFMN CS(=O)(=O)Nc1cccc2c(=O)cc(C(=O)Nc3ccc(F)cc3F)[nH]c12 ZINC000095590490 208236068 /nfs/dbraw/zinc/23/60/68/208236068.db2.gz XKDUKZKOPRGUTK-UHFFFAOYSA-N 0 1 393.371 2.842 1 0 GFAFMN Oc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1 ZINC000066075361 136164305 /nfs/dbraw/zinc/16/43/05/136164305.db2.gz ASUSKPLGQKUYGX-UHFFFAOYSA-N 0 1 375.432 2.775 1 0 GFAFMN O=C(N[C@@H]1C[C@@H]1c1ccccc1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 ZINC000028523660 207342333 /nfs/dbraw/zinc/34/23/33/207342333.db2.gz MBZWSAFWQQFKOG-GXRSIYKFSA-N 0 1 376.504 2.942 1 0 GFAFMN N[C@@H](CO)C(=O)N1CCC[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000028827007 207349093 /nfs/dbraw/zinc/34/90/93/207349093.db2.gz DZODXKMLRLHQBB-ZWKOTPCHSA-N 0 1 390.376 2.606 1 0 GFAFMN N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3ccccc32)CC1 ZINC000064548955 136156889 /nfs/dbraw/zinc/15/68/89/136156889.db2.gz KGZXBIKBYHLVNP-GOSISDBHSA-N 0 1 395.894 2.502 1 0 GFAFMN CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1C2 ZINC000019365713 207117701 /nfs/dbraw/zinc/11/77/01/207117701.db2.gz OWKRYFAFKQFHCE-UHFFFAOYSA-N 0 1 393.531 2.932 1 0 GFAFMN CC(C)[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])c2n3[C@H](C)S2)CC1 ZINC000027525271 207325712 /nfs/dbraw/zinc/32/57/12/207325712.db2.gz FLBXKHJEHCERTE-NSHDSACASA-N 0 1 391.468 2.993 1 0 GFAFMN CC(C)(CN1CCN(Cc2ccccc2)CC1)NS(=O)(=O)c1ccccc1 ZINC000021487226 207229997 /nfs/dbraw/zinc/22/99/97/207229997.db2.gz YPVHUAMGWWJYBP-UHFFFAOYSA-N 0 1 387.549 2.561 3 0 GFAFMN Cc1c(N2CC[C@@H]([N@@H+](C)C3CC3)C2)c(F)cn2c(=O)c(C(=O)[O-])cc(C3CC3)c12 ZINC000027418656 207325870 /nfs/dbraw/zinc/32/58/70/207325870.db2.gz HPCSEHOWZLDWHU-OAHLLOKOSA-N 0 1 399.466 2.996 1 0 GFAFMN CN1CCN(c2nc(N)nc3[nH]c(-c4ccc(Br)cc4)cc32)CC1 ZINC000095596442 136182472 /nfs/dbraw/zinc/18/24/72/136182472.db2.gz DSBUVAUEIHFCMH-UHFFFAOYSA-N 0 1 387.285 2.721 1 0 GFAFMN CCOc1cccc(C2(N3CCN(c4ncncn4)CC3)[C@@H]3CC(C)C[C@@H]32)c1 ZINC000096272383 136186110 /nfs/dbraw/zinc/18/61/10/136186110.db2.gz ANPFSBYUHWCSQO-MXMNOXSKSA-N 0 1 379.508 2.964 1 0 GFAFMN COc1ccc(C[C@H]2c3cc4c(cc3CC[N@@H+]2C)OCO4)c(C(=O)[O-])c1OC ZINC000013382865 291122428 /nfs/dbraw/zinc/12/24/28/291122428.db2.gz OBMCYABEWGVSQB-HNNXBMFYSA-N 0 1 385.416 2.902 1 0 biogenic,in-vitro GFAFMN NS(=O)(=O)c1ccc(CN2CCCN(Cc3ccc(Cl)cc3)CC2)cc1 ZINC000028360046 207340778 /nfs/dbraw/zinc/34/07/78/207340778.db2.gz ZLNQCZSYJWUEGK-UHFFFAOYSA-N 0 1 393.940 2.695 1 0 GFAFMN CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccccc3)[C@@H]2O)c1 ZINC000071330865 207938381 /nfs/dbraw/zinc/93/83/81/207938381.db2.gz LCGDGEISYQZCHX-FSSWDIPSSA-N 0 1 387.545 2.916 1 0 GFAFMN CCOC(=O)C1=C(C)NC(=O)N([P@@]2(=O)NCCCO2)[C@@H]1c1ccccc1 ZINC000084724139 208097804 /nfs/dbraw/zinc/09/78/04/208097804.db2.gz UUNDPPLPIIFODK-PVPMGCCUSA-N 0 1 379.353 2.708 1 0 GFAFMN CN1CCN(CCCN2c3ccccc3O[C@H](Cc3ccccc3)C2=O)CC1 ZINC000169324429 136197215 /nfs/dbraw/zinc/19/72/15/136197215.db2.gz QHSJDHSSQHQEGN-JOCHJYFZSA-N 0 1 379.504 2.661 1 0 GFAFMN Cc1c2c(cc3c(=O)cc(N4CCOCC4)oc13)C[C@H](CN1CCCCC1)O2 ZINC000026577754 207315965 /nfs/dbraw/zinc/31/59/65/207315965.db2.gz MMFIZRDSJFTHKM-QGZVFWFLSA-N 0 1 384.476 2.727 1 0 GFAFMN COc1ncccc1C(=O)Nc1ccc(Nc2ncnc3[nH]cnc32)c(F)c1 ZINC000095603669 211282369 /nfs/dbraw/zinc/28/23/69/211282369.db2.gz IMSWQUQWARVAHD-UHFFFAOYSA-N 0 1 379.355 2.892 1 0 GFAFMN O[C@@H]1c2ccc(F)cc2C[C@H]1N1CCC(O)(c2cccc3c2OCCO3)CC1 ZINC000013471795 210063467 /nfs/dbraw/zinc/06/34/67/210063467.db2.gz CNUDKIHAKDLGRP-UYAOXDASSA-N 0 1 385.435 2.539 1 0 GFAFMN CCCO[C@]12C[C@H]3C4=CCO[C@H]5CC(=O)N6c7ccccc7[C@@]1(CCN2C4)[C@@H]6[C@@H]35 ZINC000085531660 291120041 /nfs/dbraw/zinc/12/00/41/291120041.db2.gz HSSPPKUPUVYOBZ-KSTKQVBDSA-N 0 1 392.499 2.847 1 0 biogenic,in-vitro GFAFMN CS(=O)(=O)Nc1cccc2c(=O)cc(C(=O)Nc3ccccc3F)[nH]c12 ZINC000095586419 211279872 /nfs/dbraw/zinc/27/98/72/211279872.db2.gz UBHXBJAMMWFZRB-UHFFFAOYSA-N 0 1 375.381 2.703 1 0 GFAFMN O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cc(O)ccc2o1 ZINC000095575012 211278272 /nfs/dbraw/zinc/27/82/72/211278272.db2.gz YRSRVRMUNDNIIH-GHTZIAJQSA-N 0 1 377.444 2.969 1 0 GFAFMN CN(C)CCn1c2ccc(S(=O)(=O)CC(C)(C)O)cc2nc1CC(C)(C)C ZINC000072110359 211070243 /nfs/dbraw/zinc/07/02/43/211070243.db2.gz NDEMQGYBACSASX-UHFFFAOYSA-N 0 1 395.569 2.731 1 0 GFAFMN CS(=O)(=O)Nc1cccc2c(=O)cc(C(=O)Nc3cccc(F)c3F)[nH]c12 ZINC000095586948 211281401 /nfs/dbraw/zinc/28/14/01/211281401.db2.gz FPGORJYWLMAUBV-UHFFFAOYSA-N 0 1 393.371 2.842 1 0 GFAFMN CCCCCCN1CCN([C@H]2CN(Cc3ccc(C)cc3)S(=O)(=O)C2)CC1 ZINC000072135726 211074119 /nfs/dbraw/zinc/07/41/19/211074119.db2.gz YFEQTQSTKMYSHF-NRFANRHFSA-N 0 1 393.597 2.707 3 0 GFAFMN CCC(=O)N/[S@](=N/S(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl ZINC000017222074 210208106 /nfs/dbraw/zinc/20/81/06/210208106.db2.gz QQDLLWKHFAEWNP-IBGZPJMESA-N 0 1 377.702 2.946 1 0 GFAFMN CC[C@@](O)(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1 ZINC000013730912 210086014 /nfs/dbraw/zinc/08/60/14/210086014.db2.gz WZAOXRLRCQESBE-HXUWFJFHSA-N 0 1 376.451 2.955 1 0 GFAFMN COC(=O)c1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1 ZINC000071318811 211044894 /nfs/dbraw/zinc/04/48/94/211044894.db2.gz SHXAAVWRLZPGKQ-GOSISDBHSA-N 0 1 391.471 2.868 1 0 GFAFMN O=C1NCN(c2ccccc2)C12CCN(Cc1ccc3nsnc3c1)CC2 ZINC000013864322 210096248 /nfs/dbraw/zinc/09/62/48/210096248.db2.gz QHTFQZNDPJWDIE-UHFFFAOYSA-N 0 1 379.489 2.620 1 0 GFAFMN O=C1Nc2cccc3c2[C@@]1(CCCCN1CCN(c2ncccn2)CC1)CCC3 ZINC000013473697 210063099 /nfs/dbraw/zinc/06/30/99/210063099.db2.gz BYXJWMSTONFNEX-HSZRJFAPSA-N 0 1 391.519 2.995 1 0 GFAFMN COc1cc([C@@H]2c3c[nH]nc3NC3=C2C(=O)OC3)cc(Br)c1OC ZINC000071294991 211043632 /nfs/dbraw/zinc/04/36/32/211043632.db2.gz OHNHLNXUPDXLEC-GFCCVEGCSA-N 0 1 392.209 2.558 1 0 GFAFMN Cc1[nH]c(=O)[n-]c(=S)c1C(=O)NC1[C@H]2CCCC[C@H]2[NH2+][C@@H]2CCCC[C@@H]12 ZINC000017256215 221382703 /nfs/dbraw/zinc/38/27/03/221382703.db2.gz ABTZKNNKLUKWHH-RQPOKHFESA-N 0 1 376.526 2.599 1 0 GFAFMN O=c1cc(N2CCOCC2)nc(Cc2nc3cccc(-c4ccccc4)c3[nH]2)[nH]1 ZINC000084759461 136175299 /nfs/dbraw/zinc/17/52/99/136175299.db2.gz WOQUVNKDDWFSGT-UHFFFAOYSA-N 0 1 387.443 2.741 1 0 GFAFMN COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2cccnc2)CC1 ZINC000013526359 581096207 /nfs/dbraw/zinc/09/62/07/581096207.db2.gz QTPMSFPRKFKEHH-ZHACJKMWSA-N 0 1 394.519 2.822 1 0 GFAFMN CN(C)CC(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3)ccc1N(C)[C@H]2CO ZINC000095878243 136182507 /nfs/dbraw/zinc/18/25/07/136182507.db2.gz LYVWMTSQDBFSME-HARLFGEKSA-N 0 1 379.504 2.616 1 0 GFAFMN CCOC(=O)C1=C(C)NC(=O)N([P@@]2(=O)NCCCO2)[C@H]1c1ccccc1 ZINC000084724144 222321920 /nfs/dbraw/zinc/32/19/20/222321920.db2.gz UUNDPPLPIIFODK-QWXGXRTQSA-N 0 1 379.353 2.708 1 0 GFAFMN O=C([O-])[C@@H]1C[N@H+]([C@@H]2CC[C@@]3(C2)Cc2ccccc2Cc2ccccc23)CCN1 ZINC000064447276 222070258 /nfs/dbraw/zinc/07/02/58/222070258.db2.gz AYWYOYAKLYFQAR-SFLYRZDNSA-N 0 1 376.500 2.982 1 0 GFAFMN O=C([O-])[C@@H]1CN([C@@H]2CC[C@@]3(C2)Cc2ccccc2Cc2ccccc23)CC[NH2+]1 ZINC000064447276 222070263 /nfs/dbraw/zinc/07/02/63/222070263.db2.gz AYWYOYAKLYFQAR-SFLYRZDNSA-N 0 1 376.500 2.982 1 0 GFAFMN CS(=O)(=O)N1CCC(N[C@H](c2cccnc2)c2ccc(Cl)cc2F)CC1 ZINC000072100829 222206096 /nfs/dbraw/zinc/20/60/96/222206096.db2.gz JYLFJBUYLNEPFH-GOSISDBHSA-N 0 1 397.903 2.977 1 0 GFAFMN COc1ccccc1C(=O)NC[C@@]1(N2CCN(C)CC2)CCc2ccccc2C1 ZINC000072179738 222216530 /nfs/dbraw/zinc/21/65/30/222216530.db2.gz DXJDRYFGOJIXGT-XMMPIXPASA-N 0 1 393.531 2.600 1 0 GFAFMN CC(C)(C[N@H+]1CCCN(C2=Cc3ccccc3Cn3ccnc32)CC1)C(=O)[O-] ZINC000058582176 222054327 /nfs/dbraw/zinc/05/43/27/222054327.db2.gz MCEBFAPNLMTKDG-UHFFFAOYSA-N 0 1 380.492 2.861 1 0 GFAFMN CCCCCCN1CCN([C@@H]2CN(Cc3ccc(C)cc3)S(=O)(=O)C2)CC1 ZINC000072135725 222210565 /nfs/dbraw/zinc/21/05/65/222210565.db2.gz YFEQTQSTKMYSHF-OAQYLSRUSA-N 0 1 393.597 2.707 3 0 GFAFMN O=C(CN1CCC(c2ccccc2)CC1)N1CCc2cccc3c2[C@H]1CNC3=O ZINC000043178848 221949140 /nfs/dbraw/zinc/94/91/40/221949140.db2.gz ZIOARXINFVOVJJ-OAQYLSRUSA-N 0 1 389.499 2.735 1 0 GFAFMN Nc1nc(-c2ccc(Cl)c(Cl)c2)c(I)c(=O)[nH]1 ZINC000003653771 220663026 /nfs/dbraw/zinc/66/30/26/220663026.db2.gz WHIPVDKQSLVZDI-UHFFFAOYSA-N 0 1 381.988 2.931 1 0 GFAFMN Cn1nnnc1-c1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2 ZINC000064549003 222074211 /nfs/dbraw/zinc/07/42/11/222074211.db2.gz NHCPMAKOQMYGRA-GOSISDBHSA-N 0 1 392.532 2.873 1 0 GFAFMN CN1C[C@@H]2C[C@H]1CN2Cc1nc2c3cc(Br)ccc3oc2c(=O)[nH]1 ZINC000084713478 222320659 /nfs/dbraw/zinc/32/06/59/222320659.db2.gz UQQRRLPBVIAHKF-QWRGUYRKSA-N 0 1 389.253 2.732 1 0 GFAFMN COc1cc2ncnc(NNC(=S)NC(=O)c3ccccc3C)c2cc1OC ZINC000084709889 222321020 /nfs/dbraw/zinc/32/10/20/222321020.db2.gz IMAFYKXYUAZVOW-UHFFFAOYSA-N 0 1 397.460 2.587 1 0 GFAFMN O=S(=O)(c1ccc(Cl)cc1)c1cnc2cc3c(cc2c1O)OCCO3 ZINC000004169915 204030496 /nfs/dbraw/zinc/03/04/96/204030496.db2.gz NLCWAYLEKXNSHL-UHFFFAOYSA-N 0 1 377.805 2.786 1 0 GFAFMN Cc1c(N2CC[C@H]([N@@H+](C)C3CC3)C2)c(F)cn2c(=O)c(C(=O)[O-])cc(C3CC3)c12 ZINC000006520842 204182756 /nfs/dbraw/zinc/18/27/56/204182756.db2.gz HPCSEHOWZLDWHU-HNNXBMFYSA-N 0 1 399.466 2.996 1 0 GFAFMN O[C@H]1c2ccc(F)cc2C[C@H]1N1CCC(O)(c2cccc3c2OCCO3)CC1 ZINC000013471794 204491478 /nfs/dbraw/zinc/49/14/78/204491478.db2.gz CNUDKIHAKDLGRP-QUCCMNQESA-N 0 1 385.435 2.539 1 0 GFAFMN c1[nH]nc2cccc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccncc3)c12 ZINC000095596007 136182576 /nfs/dbraw/zinc/18/25/76/136182576.db2.gz FTERFRVZARDIFW-UHFFFAOYSA-N 0 1 399.458 2.946 1 0 GFAFMN COC(=O)[C@]1(c2ccc(Cl)cc2)C[C@H]1CN1CCN(c2ccccn2)CC1 ZINC000036286674 205010739 /nfs/dbraw/zinc/01/07/39/205010739.db2.gz BRQLSMYVLSQFBJ-UWJYYQICSA-N 0 1 385.895 2.988 1 0 GFAFMN COc1cc([C@@H]2C3=C(COC3=O)Nc3c2cc(OC)c(OC)c3OC)ccc1O ZINC000071319150 205282127 /nfs/dbraw/zinc/28/21/27/205282127.db2.gz DPAGJRPMLSWORM-INIZCTEOSA-N 0 1 399.399 2.795 1 0 GFAFMN CN1CCN(c2ccc3[nH]c(-c4c(N)c5ccc(F)cc5[nH]c4=O)nc3c2)CC1 ZINC000038238950 205035834 /nfs/dbraw/zinc/03/58/34/205035834.db2.gz KTZAHPAGCSCZTG-UHFFFAOYSA-N 0 1 392.438 2.545 1 0 GFAFMN CN1CCC=C([C@H]2CN(S(=O)(=O)c3cc(Cl)ccc3Cl)CCO2)C1 ZINC000040429247 205065176 /nfs/dbraw/zinc/06/51/76/205065176.db2.gz BWQTYVMVAMFHSY-OAHLLOKOSA-N 0 1 391.320 2.645 1 0 GFAFMN COc1cc2ncnc(NNC(=S)NC(=O)c3ccc(C)cc3)c2cc1OC ZINC000084707773 205399468 /nfs/dbraw/zinc/39/94/68/205399468.db2.gz KKYFNSOAMMWGTN-UHFFFAOYSA-N 0 1 397.460 2.587 1 0 GFAFMN O=C(CN1CCC(c2ccccc2)CC1)N1CCc2cccc3c2[C@@H]1CNC3=O ZINC000043178847 205081675 /nfs/dbraw/zinc/08/16/75/205081675.db2.gz ZIOARXINFVOVJJ-NRFANRHFSA-N 0 1 389.499 2.735 1 0 GFAFMN Cn1c(N)[nH+]c2c1cccc2Oc1ccc2c(c1)CCCN(CCC(=O)[O-])C2=O ZINC000040872947 205074051 /nfs/dbraw/zinc/07/40/51/205074051.db2.gz AGJHDEIJXGZDRQ-UHFFFAOYSA-N 0 1 394.431 2.811 1 0 GFAFMN COc1cc(Br)cc([C@@H]2c3c(C)[nH]nc3NC3=C2C(=O)OC3)c1O ZINC000071294973 205281212 /nfs/dbraw/zinc/28/12/12/205281212.db2.gz IWLVLRFSHYEXNX-GFCCVEGCSA-N 0 1 392.209 2.563 1 0 GFAFMN COC(=O)[C@H](c1n[nH]c2ccccc21)[C@H](C(=O)OC)c1[nH]nc2ccccc21 ZINC000005545978 204139294 /nfs/dbraw/zinc/13/92/94/204139294.db2.gz RFOAQAFAYCWQCW-HOTGVXAUSA-N 0 1 378.388 2.653 1 0 GFAFMN C[N@H+]1CCC=C([C@H]2CN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CCO2)C1 ZINC000040954967 205075612 /nfs/dbraw/zinc/07/56/12/205075612.db2.gz UHJVTQSGLLNIIE-LJQANCHMSA-N 0 1 378.538 2.636 1 0 GFAFMN CN1CCC=C([C@H]2CN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CCO2)C1 ZINC000040954967 205075615 /nfs/dbraw/zinc/07/56/15/205075615.db2.gz UHJVTQSGLLNIIE-LJQANCHMSA-N 0 1 378.538 2.636 1 0 GFAFMN COc1ccc(OC)c(-c2cc(-c3ccncc3)nc(N3CCN(C)CC3)n2)c1 ZINC000028476049 204875685 /nfs/dbraw/zinc/87/56/85/204875685.db2.gz QODLLKVTHMBAIM-UHFFFAOYSA-N 0 1 391.475 2.975 1 0 GFAFMN CCc1c(C)c2c(c(O)c1C/C=C(\C)C[N@@H+](C)CCP(=O)([O-])O)C(=O)OC2 ZINC000036338576 205010915 /nfs/dbraw/zinc/01/09/15/205010915.db2.gz MECNVSJNWKDXSC-WUXMJOGZSA-N 0 1 397.408 2.532 1 0 GFAFMN CCc1c(C)c2c(c(O)c1C/C=C(\C)C[NH+](C)CC[P@@](=O)([O-])O)C(=O)OC2 ZINC000036338576 205010918 /nfs/dbraw/zinc/01/09/18/205010918.db2.gz MECNVSJNWKDXSC-WUXMJOGZSA-N 0 1 397.408 2.532 1 0 GFAFMN CCc1c(C)c2c(c(O)c1C/C=C(\C)C[NH+](C)CC[P@](=O)([O-])O)C(=O)OC2 ZINC000036338576 205010923 /nfs/dbraw/zinc/01/09/23/205010923.db2.gz MECNVSJNWKDXSC-WUXMJOGZSA-N 0 1 397.408 2.532 1 0 GFAFMN CS(=O)(=O)N1CCC(N[C@@H](c2cccnc2)c2ccc(Cl)cc2F)CC1 ZINC000072100828 205303575 /nfs/dbraw/zinc/30/35/75/205303575.db2.gz JYLFJBUYLNEPFH-SFHVURJKSA-N 0 1 397.903 2.977 1 0 GFAFMN CNc1c2nc(-c3cccc(S(C)(=O)=O)c3)[nH]c2ncc1Br ZINC000084605340 205395987 /nfs/dbraw/zinc/39/59/87/205395987.db2.gz NMEDVSWWBXEVFM-UHFFFAOYSA-N 0 1 381.255 2.833 1 0 GFAFMN CNc1ncc2c(n1)C[C@@H](CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2=O ZINC000045321275 205094324 /nfs/dbraw/zinc/09/43/24/205094324.db2.gz QALOBVQQEGVYCI-CQSZACIVSA-N 0 1 396.466 2.997 1 0 GFAFMN C=CC(=O)NC1=NCc2ncnc(Nc3ccc(F)c(Br)c3)c21 ZINC000040915136 205075571 /nfs/dbraw/zinc/07/55/71/205075571.db2.gz QZBWWWPFBHEIES-ZDUSSCGKSA-N 0 1 376.189 2.612 1 0 GFAFMN CN1CCN(C2(CNC(=O)c3ccccc3Cl)Cc3ccccc3C2)CC1 ZINC000072177360 205317022 /nfs/dbraw/zinc/31/70/22/205317022.db2.gz FUFRFDSLHONUPN-UHFFFAOYSA-N 0 1 383.923 2.855 1 0 GFAFMN CS(=O)(=O)Nc1cccc2c(=O)cc(C(=O)Nc3cc(F)ccc3F)[nH]c12 ZINC000095591908 208237559 /nfs/dbraw/zinc/23/75/59/208237559.db2.gz UFNYCKYTDJNKRU-UHFFFAOYSA-N 0 1 393.371 2.842 1 0 GFAFMN COc1ccc2c(c1)[nH]c1c2[C@H](O)[C@]2(O)CN3CCC[C@H]3CN2[C@@H]1C=C(C)C ZINC000096902992 208327206 /nfs/dbraw/zinc/32/72/06/208327206.db2.gz YZJBCQWDGRNRAY-UPOGBMBOSA-N 0 1 383.492 2.699 1 0 GFAFMN CN(C)CCOc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F ZINC000100817936 208380607 /nfs/dbraw/zinc/38/06/07/208380607.db2.gz CHRNADDYZDTRIK-UHFFFAOYSA-N 0 1 393.365 2.982 1 0 GFAFMN c1[nH]nc2cc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccncc3)ccc12 ZINC000095596118 136182542 /nfs/dbraw/zinc/18/25/42/136182542.db2.gz DBHISPJFBQLTJO-UHFFFAOYSA-N 0 1 399.458 2.946 1 0 GFAFMN COc1ccccc1N1CCN([C@H]2CCCN(C(=O)CC(F)(F)F)C2)CC1 ZINC000061688103 537070777 /nfs/dbraw/zinc/07/07/77/537070777.db2.gz AJNUDTINQHWBPX-HNNXBMFYSA-N 0 1 385.430 2.761 3 0 GFAFMN Cc1ccc2[nH]ncc2c1Nc1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1 ZINC000028950616 207351710 /nfs/dbraw/zinc/35/17/10/207351710.db2.gz ZKWWEOIHGRQYDB-UHFFFAOYSA-N 0 1 395.448 2.796 1 0 GFAFMN COc1ccc(Oc2ccc(S(=O)(=O)Cc3cccn(O)c3=O)cc2)cc1 ZINC000029130142 207355319 /nfs/dbraw/zinc/35/53/19/207355319.db2.gz WKRVNRRBAKSSCD-UHFFFAOYSA-N 0 1 387.413 2.860 1 0 GFAFMN Cc1ccc(S(=O)(=O)n2ccc3c2cccc3CN2CCN(C)CC2)cc1 ZINC000095564060 208232079 /nfs/dbraw/zinc/23/20/79/208232079.db2.gz MIJGAIKJGYXJSB-UHFFFAOYSA-N 0 1 383.517 2.934 1 0 GFAFMN CS(=O)(=O)Nc1cccc2c(=O)cc(C(=O)Nc3ccc(F)cc3)[nH]c12 ZINC000095587428 208236199 /nfs/dbraw/zinc/23/61/99/208236199.db2.gz IUUCVBYYDKECBK-UHFFFAOYSA-N 0 1 375.381 2.703 1 0 GFAFMN CCN1CCN([C@@H](c2nnnn2Cc2cccs2)c2ccc(F)cc2)CC1 ZINC000019528013 207130760 /nfs/dbraw/zinc/13/07/60/207130760.db2.gz BGAZRVSACKQUFI-GOSISDBHSA-N 0 1 386.500 2.649 3 0 GFAFMN CN1CCN(c2cccc(NC(=O)Nc3csc(-c4ccncc4)n3)n2)CC1 ZINC000028826945 207350101 /nfs/dbraw/zinc/35/01/01/207350101.db2.gz VSFIYAYRTKMILQ-UHFFFAOYSA-N 0 1 395.492 2.996 1 0 GFAFMN COc1ccccc1NC(=O)c1cc(=O)c2cccc(NS(C)(=O)=O)c2[nH]1 ZINC000095592342 208237663 /nfs/dbraw/zinc/23/76/63/208237663.db2.gz NQNSYCGPSPLEDD-UHFFFAOYSA-N 0 1 387.417 2.573 1 0 GFAFMN Cc1[nH]c(=O)[n-]c(=S)c1C(=O)NC1[C@H]2CCCC[C@H]2[NH2+][C@H]2CCCC[C@@H]12 ZINC000017256208 207087381 /nfs/dbraw/zinc/08/73/81/207087381.db2.gz ABTZKNNKLUKWHH-HZWJRBNISA-N 0 1 376.526 2.599 1 0 GFAFMN COc1ccc(N2C(=O)[C@@H]3CCCOC2C(=O)N3c2ccc(OC)cc2)cc1 ZINC000027766955 207330232 /nfs/dbraw/zinc/33/02/32/207330232.db2.gz SLZYCEPEONMNJL-RXVVDRJESA-N 0 1 382.416 2.589 1 0 GFAFMN CNS(=O)(=O)c1cccc(-c2ccc([C@](O)(c3cnc[nH]3)C(C)C)cc2)c1 ZINC000071318004 207936113 /nfs/dbraw/zinc/93/61/13/207936113.db2.gz IPNCNQRVJPVKSD-FQEVSTJZSA-N 0 1 385.489 2.877 1 0 GFAFMN O=C(c1ccncc1)N1CCc2nc(-c3cc4c(F)cccc4[nH]c3=O)[nH]c2C1 ZINC000084588043 208092654 /nfs/dbraw/zinc/09/26/54/208092654.db2.gz CRKWQAPCRGNYRI-UHFFFAOYSA-N 0 1 389.390 2.651 1 0 GFAFMN CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(N)c4)[nH]n3)cc2)CC1 ZINC000072179564 136167438 /nfs/dbraw/zinc/16/74/38/136167438.db2.gz FGVKFVXORZWYDJ-UHFFFAOYSA-N 0 1 376.464 2.663 1 0 GFAFMN CN1CCN(CCCN2c3ccccc3O[C@@H](Cc3ccccc3)C2=O)CC1 ZINC000169324426 136197163 /nfs/dbraw/zinc/19/71/63/136197163.db2.gz QHSJDHSSQHQEGN-QFIPXVFZSA-N 0 1 379.504 2.661 1 0 GFAFMN CCCCn1c2ccccc2c([O-])c(C(=O)NC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)c1=O ZINC000100743224 211390549 /nfs/dbraw/zinc/39/05/49/211390549.db2.gz WGDQFZMBDVNRCW-MQVJKMGUSA-N 0 1 383.492 2.862 1 0 GFAFMN COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc(OC)c1O ZINC000015271631 291121476 /nfs/dbraw/zinc/12/14/76/291121476.db2.gz PIAAUDYNDVKPCW-UHFFFAOYSA-N 0 1 390.344 2.611 1 0 biogenic,in-vitro GFAFMN CCCCn1c(=O)c(C(=O)OC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)c([O-])c2cccnc21 ZINC000100759267 211391446 /nfs/dbraw/zinc/39/14/46/211391446.db2.gz DIIRBIJCNVSJFE-YIONKMFJSA-N 0 1 385.464 2.684 1 0 GFAFMN COc1cc(F)c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)c(F)c1 ZINC000095577667 211278967 /nfs/dbraw/zinc/27/89/67/211278967.db2.gz FZZUWACJRQRLAZ-AZUAARDMSA-N 0 1 387.430 2.804 1 0 GFAFMN O=Cc1ccccc1-c1cccn([C@@H](CN2CC[C@@H](O)C2)c2ccccc2)c1=O ZINC000013488487 210063452 /nfs/dbraw/zinc/06/34/52/210063452.db2.gz RCERLLBHZQVWIV-OFNKIYASSA-N 0 1 388.467 2.984 1 0 GFAFMN CC1(C)Oc2cc3oc([C@H](O)Cc4ccccc4)cc(=O)c3c(O)c2C[C@H]1O ZINC000085593598 291119657 /nfs/dbraw/zinc/11/96/57/291119657.db2.gz ICVZNVCTUUYGAV-AUUYWEPGSA-N 0 1 382.412 2.849 1 0 biogenic,in-vitro GFAFMN COc1ccc(CCc2ccc(C(=O)[O-])cc2)cc1Cc1c[nH+]c(N)nc1N ZINC000013559771 581096217 /nfs/dbraw/zinc/09/62/17/581096217.db2.gz LUBRVLUNYNBWGR-UHFFFAOYSA-N 0 1 378.432 2.724 1 0 GFAFMN CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@](C)(CC)O2 ZINC000014966333 210136982 /nfs/dbraw/zinc/13/69/82/210136982.db2.gz RNPYGOUJOKJBQI-NRFANRHFSA-N 0 1 399.495 2.801 1 0 GFAFMN COc1ccccc1C(=O)NC[C@]1(N2CCN(C)CC2)CCc2ccccc2C1 ZINC000072179739 211082206 /nfs/dbraw/zinc/08/22/06/211082206.db2.gz DXJDRYFGOJIXGT-DEOSSOPVSA-N 0 1 393.531 2.600 1 0 GFAFMN COc1cc2c(cc1OC)C(=O)C[C@@H](CN1CCN(c3ccccn3)CC1)C2 ZINC000013589200 210070545 /nfs/dbraw/zinc/07/05/45/210070545.db2.gz XGKXPQMZVGRMDJ-INIZCTEOSA-N 0 1 381.476 2.666 1 0 GFAFMN O=C(NC1(C(=O)NCCc2cnc[nH]2)C2CC3CC(C2)CC1C3)c1ccccc1 ZINC000096916889 211351165 /nfs/dbraw/zinc/35/11/65/211351165.db2.gz PBRXKVBKCCBSMF-UHFFFAOYSA-N 0 1 392.503 2.693 1 0 GFAFMN CN1CCN2c3c(cccc31)[C@@H]1CN(CCNC(=O)c3ccc(F)cc3)CC[C@@H]12 ZINC000169309777 136197197 /nfs/dbraw/zinc/19/71/97/136197197.db2.gz LYOXRYZFGVMNBM-PMACEKPBSA-N 0 1 394.494 2.683 1 0 GFAFMN COc1cc(Br)cc([C@H]2c3c(C)[nH]nc3NC3=C2C(=O)OC3)c1O ZINC000071294974 211043914 /nfs/dbraw/zinc/04/39/14/211043914.db2.gz IWLVLRFSHYEXNX-LBPRGKRZSA-N 0 1 392.209 2.563 1 0 GFAFMN Nc1ncc(-c2cncc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)cn1 ZINC000073195678 211125812 /nfs/dbraw/zinc/12/58/12/211125812.db2.gz ZGSHDYCRILIDKN-UHFFFAOYSA-N 0 1 395.366 2.940 1 0 GFAFMN COc1cc([C@H]2C3=C(COC3=O)Nc3c2cc(OC)c(OC)c3OC)ccc1O ZINC000071319149 211045142 /nfs/dbraw/zinc/04/51/42/211045142.db2.gz DPAGJRPMLSWORM-MRXNPFEDSA-N 0 1 399.399 2.795 1 0 GFAFMN CCOC(=O)C1=C(C(F)(F)F)Nc2ncnn2[C@H]1c1ccc(OC)cc1OC ZINC000013130879 221261491 /nfs/dbraw/zinc/26/14/91/221261491.db2.gz NLNPCDWXWFCGQI-ZDUSSCGKSA-N 0 1 398.341 2.690 3 0 GFAFMN NCC(=O)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn32)c1 ZINC000028344048 221675580 /nfs/dbraw/zinc/67/55/80/221675580.db2.gz QIPSHGIBCKRHDJ-UHFFFAOYSA-N 0 1 377.429 2.586 1 0 GFAFMN COc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)c(OC)c1 ZINC000008598183 221045295 /nfs/dbraw/zinc/04/52/95/221045295.db2.gz QKCFEPXKPUGWHF-UHFFFAOYSA-N 0 1 394.474 2.939 1 0 GFAFMN CCOC(=O)C1=C(C(F)(F)F)Nc2ncnn2[C@@H]1c1ccc(OC)cc1OC ZINC000013130878 221261391 /nfs/dbraw/zinc/26/13/91/221261391.db2.gz NLNPCDWXWFCGQI-CYBMUJFWSA-N 0 1 398.341 2.690 3 0 GFAFMN CCOc1cccc2cc(S(=O)(=O)Nc3ccc(F)c(N)c3)c(=O)oc21 ZINC000028362037 221676445 /nfs/dbraw/zinc/67/64/45/221676445.db2.gz XQKNYSYYIGQBKD-UHFFFAOYSA-N 0 1 378.381 2.714 1 0 GFAFMN CN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000095560682 222355151 /nfs/dbraw/zinc/35/51/51/222355151.db2.gz YJSPJSQJMSUAFL-UHFFFAOYSA-N 0 1 387.480 2.765 1 0 GFAFMN c1[nH]nc2ccc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccncc3)cc12 ZINC000095596603 136182574 /nfs/dbraw/zinc/18/25/74/136182574.db2.gz MSGIVBOEPDXJJK-UHFFFAOYSA-N 0 1 399.458 2.946 1 0 GFAFMN Cn1nnc(-c2ccc3c(c2)[C@H](N2CCN(C)CC2)Cc2ccccc2S3)n1 ZINC000064548960 222073951 /nfs/dbraw/zinc/07/39/51/222073951.db2.gz VYGJNGJRTPHPPA-GOSISDBHSA-N 0 1 392.532 2.873 1 0 GFAFMN CNc1c2nc(-c3ccc(S(C)(=O)=O)cc3)[nH]c2ncc1Br ZINC000084617427 222318820 /nfs/dbraw/zinc/31/88/20/222318820.db2.gz JWPPHAQXCHYGAE-UHFFFAOYSA-N 0 1 381.255 2.833 1 0 GFAFMN COc1ccccc1N1CCN(CCCn2cnc3ccccc3c2=O)CC1 ZINC000013839370 221292165 /nfs/dbraw/zinc/29/21/65/221292165.db2.gz SAEHJLWUBHWWAI-UHFFFAOYSA-N 0 1 378.476 2.617 1 0 GFAFMN CCOC(=O)C1=C(C)NC(=O)N([P@]2(=O)NCCCO2)[C@H]1c1ccccc1 ZINC000084724152 222321678 /nfs/dbraw/zinc/32/16/78/222321678.db2.gz UUNDPPLPIIFODK-HAWMADMCSA-N 0 1 379.353 2.708 1 0 GFAFMN COc1cc2c(cc1OC)C(=O)C[C@H](CN1CCN(c3ccccn3)CC1)C2 ZINC000013589199 221275747 /nfs/dbraw/zinc/27/57/47/221275747.db2.gz XGKXPQMZVGRMDJ-MRXNPFEDSA-N 0 1 381.476 2.666 1 0 GFAFMN O=C(Cc1ccc(Cl)c(Cl)c1)N1CCn2ncnc2[C@H]1CN1CCCC1 ZINC000013907286 221293499 /nfs/dbraw/zinc/29/34/99/221293499.db2.gz GEMQOTQZNVHANG-MRXNPFEDSA-N 0 1 394.306 2.807 1 0 GFAFMN CC(C)COc1cccc(C=C2SC(=O)[N-]C2=O)c1N1CCC[C@@H]([NH3+])C1 ZINC000084669889 136174985 /nfs/dbraw/zinc/17/49/85/136174985.db2.gz FBEUTZRQCSCWQM-SLVCOGOPSA-N 0 1 375.494 2.973 1 0 GFAFMN O=C(c1cccnc1)N1CCc2nc(-c3cc4c(F)cccc4[nH]c3=O)[nH]c2C1 ZINC000084587843 222318792 /nfs/dbraw/zinc/31/87/92/222318792.db2.gz UDWJTQCHBDTSFN-UHFFFAOYSA-N 0 1 389.390 2.651 1 0 GFAFMN CCOC(=O)C1=C(C)NC(=O)N([P@]2(=O)NCCCO2)[C@@H]1c1ccccc1 ZINC000084724148 222321472 /nfs/dbraw/zinc/32/14/72/222321472.db2.gz UUNDPPLPIIFODK-WZQKQDCOSA-N 0 1 379.353 2.708 1 0 GFAFMN Cc1[nH]nc(C(=O)Nc2nn[nH]n2)c1Cc1cccc(-c2ccc(F)cc2)c1 ZINC000095553391 222354431 /nfs/dbraw/zinc/35/44/31/222354431.db2.gz FUYIFFDZNKCNQC-UHFFFAOYSA-N 0 1 377.383 2.880 1 0 GFAFMN