smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCNC(=O)[C@@H](N)CCC[C@H](N)C(=O)NCCCCCC ZINC000045187273 205117085 /nfs/dbraw/zinc/11/70/85/205117085.db2.gz JSMOJFLNBGJRIR-IRXDYDNUSA-N 0 3 356.555 2.204 1 0 FEAFHN CC(C)[C@@H](NC(=O)[C@H](C)N)c1nc(C(=O)NCc2ccccc2)cs1 ZINC000066075464 205362158 /nfs/dbraw/zinc/36/21/58/205362158.db2.gz RRRIFLBXNFCFQM-SWLSCSKDSA-N 0 3 360.483 2.234 1 0 FEAFHN COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3CCCCCC3=O)CN1CC2 ZINC000036408317 205016364 /nfs/dbraw/zinc/01/63/64/205016364.db2.gz HNCSYKUUKHXRCJ-BZSNNMDCSA-N 0 3 373.497 2.105 1 0 FEAFHN O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2cc[nH]n2)n1 ZINC000084733712 132199187 /nfs/dbraw/zinc/19/91/87/132199187.db2.gz XKCVTPJGJTWTHL-UHFFFAOYSA-N 0 3 354.439 2.195 1 0 FEAFHN COc1ccccc1CN1CCCC2(CCN(S(C)(=O)=O)CC2)C1 ZINC000003955816 204117296 /nfs/dbraw/zinc/11/72/96/204117296.db2.gz WPTBQDYXRJDOQD-UHFFFAOYSA-N 0 3 352.500 2.333 1 0 FEAFHN O=c1cc(N2CCNCC2)nc2n(CCc3ccccc3)c3ccccc3n21 ZINC000095590094 136151076 /nfs/dbraw/zinc/15/10/76/136151076.db2.gz XZIHGWXXANQOCA-UHFFFAOYSA-N 0 3 373.460 2.302 1 0 FEAFHN C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CCSC1 ZINC000014947730 581095125 /nfs/dbraw/zinc/09/51/25/581095125.db2.gz ZYXUIWSHYKMKKF-UGSOOPFHSA-N 0 3 357.479 2.016 1 0 FEAFHN CNCC(=O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O ZINC000049089230 205168160 /nfs/dbraw/zinc/16/81/60/205168160.db2.gz BXRBQSOCONPANY-UHFFFAOYSA-N 0 3 363.414 2.207 1 0 FEAFHN O=C(NC[C@H]1CN(c2ccccc2)CCN1)c1ccc(-n2ccnc2)cc1 ZINC000003796630 132385708 /nfs/dbraw/zinc/38/57/08/132385708.db2.gz LRNFWXDBPHKDSW-SFHVURJKSA-N 0 3 361.449 2.081 1 0 FEAFHN CCCCC(=O)N(C)c1c(C)nc2ccc(C(=O)N(C)CCN(C)C)cn21 ZINC000061906252 205289679 /nfs/dbraw/zinc/28/96/79/205289679.db2.gz NBVPFAGPKATJKC-UHFFFAOYSA-N 0 3 373.501 2.429 3 0 FEAFHN COc1cc([C@@H](N)c2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC ZINC000064361552 205297726 /nfs/dbraw/zinc/29/77/26/205297726.db2.gz GCDRFLKFYBYDQC-MRXNPFEDSA-N 0 3 369.425 2.177 1 0 FEAFHN CC(=O)Nc1nc(C(=O)[N-]c2c[nH+]c(N)cc2N2CCCCC2)cs1 ZINC000103237649 132237266 /nfs/dbraw/zinc/23/72/66/132237266.db2.gz AFFOABSVCODFGC-UHFFFAOYSA-N 0 3 360.443 2.321 1 0 FEAFHN N[C@H]1CN(C(=O)c2cc3cc(Cl)ccc3o2)C[C@H]1C(=O)N1CCCC1 ZINC000028954943 204892405 /nfs/dbraw/zinc/89/24/05/204892405.db2.gz OXMNNXNJYBRVAW-KGLIPLIRSA-N 0 3 361.829 2.108 1 0 FEAFHN O=C1NC(CCCN2CC=C(c3ccccc3)CC2)=N[C@H]2CCOC[C@H]12 ZINC000028525005 581100796 /nfs/dbraw/zinc/10/07/96/581100796.db2.gz RCVWWPSJYZKVFU-OALUTQOASA-N 0 3 353.466 2.489 1 0 FEAFHN c1cn(-c2ccc(N3CCC(OC4=CC=C[C@@H]5NC=C[C@@H]45)CC3)nn2)cn1 ZINC000101310874 209224410 /nfs/dbraw/zinc/22/44/10/209224410.db2.gz UJIMAOCGCGNVGP-SJORKVTESA-N 0 3 362.437 2.203 1 0 FEAFHN CCC(=O)NC1CCN(CCCN2C(=O)CCc3cc(F)ccc32)CC1 ZINC000064573951 136133361 /nfs/dbraw/zinc/13/33/61/136133361.db2.gz YDLVCTMUPUAPOH-UHFFFAOYSA-N 0 3 361.461 2.486 1 0 FEAFHN C=C1N=C(C)C(C(=O)OC)[C@H](C2=CC=CN(C(=O)OC)C2)C1C(=O)OC ZINC000100050467 209208496 /nfs/dbraw/zinc/20/84/96/209208496.db2.gz VUCSVNWHYPMBBO-WTNDLDAUSA-N 0 3 362.382 2.462 1 0 FEAFHN CCCCN1CCN(C[C@H](O)CNC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000045201125 208327885 /nfs/dbraw/zinc/32/78/85/208327885.db2.gz NSGBCBMTKYTTQB-QGZVFWFLSA-N 0 3 368.909 2.240 1 0 FEAFHN COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(I)cc1 ZINC000036271642 208151106 /nfs/dbraw/zinc/15/11/06/208151106.db2.gz MXCAKGCIGZRYGJ-CHWSQXEVSA-N 0 3 359.207 2.500 1 0 FEAFHN Cc1oc2ccc3c(C)cc(=O)n(CC(=O)NCCN(C)C)c3c2c1C ZINC000045497412 208333278 /nfs/dbraw/zinc/33/32/78/208333278.db2.gz WZWNFSJMQRCTBC-UHFFFAOYSA-N 0 3 355.438 2.351 1 0 FEAFHN C[C@@H]1CCCCN1CCNC(=O)Cn1ncc2c1c1ccccc1oc2=O ZINC000005034446 207075668 /nfs/dbraw/zinc/07/56/68/207075668.db2.gz OZPCBSFWSAVEKU-CQSZACIVSA-N 0 3 368.437 2.133 1 0 FEAFHN COc1ccc(C2N=NC(=S)N2NC(=O)CN(C(C)C)C(C)C)cc1 ZINC000103210532 209248621 /nfs/dbraw/zinc/24/86/21/209248621.db2.gz MJSDYHMQCYEPBT-UHFFFAOYSA-N 0 3 363.487 2.431 1 0 FEAFHN COc1c(O)ccc2c1[C@@]13CCN(CC4CC4)[C@@H](C2)[C@]1(O)CCC(=O)C3 ZINC000036221223 208152525 /nfs/dbraw/zinc/15/25/25/208152525.db2.gz QOEVQPWLYUDAHW-DZFGPLHGSA-N 0 3 357.450 2.163 1 0 FEAFHN CN1CCC(C(=O)Nc2n[nH]c3c2CN(C(=O)C(C)(C)C)C3(C)C)CC1 ZINC000045358385 208331512 /nfs/dbraw/zinc/33/15/12/208331512.db2.gz DHJHGYYBWIWMJK-UHFFFAOYSA-N 0 3 361.490 2.313 1 0 FEAFHN Cc1ccc(S(=O)(=O)c2n[nH]c3cccc(N4CCNCC4)c32)cc1 ZINC000064436618 136133152 /nfs/dbraw/zinc/13/31/52/136133152.db2.gz SJAUEJQIVFASOP-UHFFFAOYSA-N 0 3 356.451 2.114 1 0 in-vivo FEAFHN [NH3+]CCCNCCOc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000045350700 208332144 /nfs/dbraw/zinc/33/21/44/208332144.db2.gz MEPBJPMZEPXRJT-UHFFFAOYSA-N 0 3 354.406 2.483 1 0 FEAFHN [NH3+]CCCNCCOc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000045350700 208332150 /nfs/dbraw/zinc/33/21/50/208332150.db2.gz MEPBJPMZEPXRJT-UHFFFAOYSA-N 0 3 354.406 2.483 1 0 FEAFHN Oc1ccc2c3c1O[C@H]1c4[nH]ccc4C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314 ZINC000040440093 208255710 /nfs/dbraw/zinc/25/57/10/208255710.db2.gz AVZPNFQSUXLGJJ-FBEWHJACSA-N 0 3 364.445 2.419 1 0 FEAFHN O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2cncnc2)n1 ZINC000084708993 132199082 /nfs/dbraw/zinc/19/90/82/132199082.db2.gz BNYVVLJMRJTMFO-UHFFFAOYSA-N 0 3 366.450 2.262 1 0 FEAFHN CC(C)(C)NCC(=O)N1CCC[C@H]1C(=O)c1noc(-c2ccc(F)cc2)n1 ZINC000028823339 581094243 /nfs/dbraw/zinc/09/42/43/581094243.db2.gz KUMMPBZADJJURH-AWEZNQCLSA-N 0 3 374.416 2.438 1 0 FEAFHN COc1ccc(-n2ncnn2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 ZINC000022938182 211372223 /nfs/dbraw/zinc/37/22/23/211372223.db2.gz ASUKIWYLLAJHAW-ICSRJNTNSA-N 0 3 364.453 2.254 1 0 FEAFHN O=C(C(=O)N1CCN(c2ccncc2)CC1)c1cccc(Br)c1 ZINC000095566287 132215589 /nfs/dbraw/zinc/21/55/89/132215589.db2.gz LTEQHUZDEBXMJP-UHFFFAOYSA-N 0 3 374.238 2.376 3 0 FEAFHN CN(C)C(=O)C[S@@](=O)C[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1 ZINC000013584879 211041563 /nfs/dbraw/zinc/04/15/63/211041563.db2.gz MHTHGYXELORNEW-GTAYFMOCSA-N 0 3 356.919 2.212 1 0 FEAFHN CCOc1ccc(-n2nc3c(c2C)c(C)nnc3N2CCNCC2)cc1 ZINC000072108897 136141826 /nfs/dbraw/zinc/14/18/26/136141826.db2.gz JKAOGJXEFQNYHE-UHFFFAOYSA-N 0 3 352.442 2.241 1 0 FEAFHN COc1ccccc1N1CCN([C@H]2CC[C@H](N3C(=O)CCC3=O)CC2)CC1 ZINC000101020528 537071298 /nfs/dbraw/zinc/07/12/98/537071298.db2.gz FQRMBGDWYAVSBX-CALCHBBNSA-N 0 3 371.481 2.277 1 0 FEAFHN CN1CCN(c2nc3c(c(Nc4ccc(F)cc4)n2)CCN(C)CC3)CC1 ZINC000096928126 132226571 /nfs/dbraw/zinc/22/65/71/132226571.db2.gz YKQFMPGEPKMDFN-UHFFFAOYSA-N 0 3 370.476 2.142 1 0 FEAFHN COc1cc2c(cc1O)[C@@H]1O[C@@H](O)c3c4c(ccc3[C@H]1NCC2)OCO4 ZINC000095911263 291051926 /nfs/dbraw/zinc/05/19/26/291051926.db2.gz NFGXPXULMFBCLB-ZIFCJYIRSA-N 0 3 357.362 2.079 1 0 biogenic,in-vitro FEAFHN COc1ccc2c(c1)[C@]13CCN4CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@H]5C[C@H]43 ZINC000070455568 560047137 /nfs/dbraw/zinc/04/71/37/560047137.db2.gz ZTHVHELPCLGXHF-FPEBEEODSA-N 0 3 364.445 2.101 3 0 biogenic,in-vitro FEAFHN CS(=O)(=O)c1ccc2c(c1)c1c(n2C(=O)c2ccccc2)CCNC1 ZINC000049808057 211895090 /nfs/dbraw/zinc/89/50/90/211895090.db2.gz CPORBQZDOKBRFJ-UHFFFAOYSA-N 0 3 354.431 2.379 1 0 FEAFHN Cn1nc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)ccc1=O ZINC000068151793 221314600 /nfs/dbraw/zinc/31/46/00/221314600.db2.gz BDAYYWQLRAMGNO-SFHVURJKSA-N 0 3 366.465 2.148 1 0 FEAFHN CC(C)(Cc1ccc(O)cc1)[NH2+]C[C@H](O)c1ccc([O-])c2c1OCC(=O)N2 ZINC000045254956 581091905 /nfs/dbraw/zinc/09/19/05/581091905.db2.gz RTMYEPMSIONNFA-INIZCTEOSA-N 0 3 372.421 2.073 1 0 FEAFHN NN=c1nc(N)[nH]c2ccc(S(=O)(=O)c3ccc4ccccc4c3)cc21 ZINC000026274946 220507561 /nfs/dbraw/zinc/50/75/61/220507561.db2.gz MNUOEQYPKAAMNT-UHFFFAOYSA-N 0 3 365.418 2.484 1 0 FEAFHN CCC(=O)NC1CCN(CCCN2C(=O)CCc3cccc(F)c32)CC1 ZINC000064553670 136133357 /nfs/dbraw/zinc/13/33/57/136133357.db2.gz PUSOKKSBOOFDFO-UHFFFAOYSA-N 0 3 361.461 2.486 1 0 FEAFHN C[C@@H]1CC(C)(C)NC(=S)N1CC(=O)N1CCN(C2CCCCC2)CC1 ZINC000020107456 220312517 /nfs/dbraw/zinc/31/25/17/220312517.db2.gz TWZDMOYTXIEJHE-OAHLLOKOSA-N 0 3 366.575 2.211 1 0 FEAFHN CCOC(=O)c1ccc(CN2CCC[C@@](C)(C(=O)NCCOC)C2)cc1 ZINC000061926409 221137137 /nfs/dbraw/zinc/13/71/37/221137137.db2.gz BAUBHBLQCFFKEL-HXUWFJFHSA-N 0 3 362.470 2.228 3 0 FEAFHN COc1cc([C@H](N)c2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC ZINC000058576548 221122055 /nfs/dbraw/zinc/12/20/55/221122055.db2.gz GCDRFLKFYBYDQC-INIZCTEOSA-N 0 3 369.425 2.177 1 0 FEAFHN c1cn(-c2ccc(N3CCC(OC4=CC=C[C@H]5NC=C[C@H]45)CC3)nn2)cn1 ZINC000101310867 222268634 /nfs/dbraw/zinc/26/86/34/222268634.db2.gz UJIMAOCGCGNVGP-DLBZAZTESA-N 0 3 362.437 2.203 1 0 FEAFHN CC(C)C[C@@H](N)c1csc(Nc2ccc(C(=O)NCCCO)cn2)n1 ZINC000061898149 221135789 /nfs/dbraw/zinc/13/57/89/221135789.db2.gz DNOYHTNTWQRREW-CYBMUJFWSA-N 0 3 363.487 2.440 3 0 FEAFHN O=S(=O)(c1cccc(F)c1)n1cc2c3c1cccc3N1CCNC[C@@H]1C2 ZINC000118362048 132248013 /nfs/dbraw/zinc/24/80/13/132248013.db2.gz FRDVOZMDNOYFJK-HNNXBMFYSA-N 0 3 371.437 2.352 1 0 FEAFHN O=C1C=C(c2ccc(Br)s2)NC[C@]2(CN3CCC2CC3)N1 ZINC000101450972 222275425 /nfs/dbraw/zinc/27/54/25/222275425.db2.gz PPXIWRXFOATFAB-OAHLLOKOSA-N 0 3 368.300 2.284 1 0 FEAFHN O=C1NC(CCCN2CC=C(c3ccccc3)CC2)=N[C@@H]2CCOC[C@H]12 ZINC000028525004 581100785 /nfs/dbraw/zinc/10/07/85/581100785.db2.gz RCVWWPSJYZKVFU-RBUKOAKNSA-N 0 3 353.466 2.489 1 0 FEAFHN COC(=O)c1cc2c(cc1OC)CCN1CCC3=C[C@@H]4OCO[C@@H]4C[C@]321 ZINC000034960769 220770023 /nfs/dbraw/zinc/77/00/23/220770023.db2.gz WVGKKVOLNYNBFM-NSHGMRRFSA-N 0 3 357.406 2.011 1 0 FEAFHN O=c1[nH]c2ccc(OC3CCN(CCO)CC3)cc2c2c1CSCC2 ZINC000049112343 221018759 /nfs/dbraw/zinc/01/87/59/221018759.db2.gz ONOVMGPPBFMPEH-UHFFFAOYSA-N 0 3 360.479 2.153 1 0 FEAFHN C=C1N=C(C)C(C(=O)OC)[C@@H](C2=CCN(C(=O)OC)C=C2)C1C(=O)OC ZINC000100050546 222233193 /nfs/dbraw/zinc/23/31/93/222233193.db2.gz OJWJLCWNXGSSRJ-XERWBJCMSA-N 0 3 362.382 2.462 1 0 FEAFHN FC(F)(F)Oc1cccc(-n2nnc3ccc(N4CCNCC4)nc32)c1 ZINC000073293329 136149942 /nfs/dbraw/zinc/14/99/42/136149942.db2.gz XMQNESURDOJRSS-UHFFFAOYSA-N 0 3 364.331 2.124 1 0 FEAFHN CC(=O)NC(=S)NC[C@@H]1C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]2N(C)C1 ZINC000036187744 205006614 /nfs/dbraw/zinc/00/66/14/205006614.db2.gz VNRVWDFBQJATNK-XGWLTEMNSA-N 0 3 356.495 2.139 1 0 FEAFHN C[C@H]1c2c3cc(NCS(N)(=O)=O)ccc3[nH]c2C[C@@H]2CCN(C)C[C@@H]12 ZINC000169373662 206255502 /nfs/dbraw/zinc/25/55/02/206255502.db2.gz BVICSNQLCGMLKS-XUJVJEKNSA-N 0 3 362.499 2.053 1 0 FEAFHN NC(=[NH2+])c1ccc(-c2csc(NC3CCN(CC(=O)[O-])CC3)n2)cc1 ZINC000003918478 204117482 /nfs/dbraw/zinc/11/74/82/204117482.db2.gz LNLRVIIANTYUMB-UHFFFAOYSA-N 0 3 359.455 2.055 1 0 FEAFHN CC(C)(Cc1ccc(O)cc1)[NH2+]C[C@@H](O)c1ccc([O-])c2c1OCC(=O)N2 ZINC000045254958 205118511 /nfs/dbraw/zinc/11/85/11/205118511.db2.gz RTMYEPMSIONNFA-MRXNPFEDSA-N 0 3 372.421 2.073 1 0 FEAFHN COc1cc2c(cc1OC)[C@H]1C[C@H](N)[C@@H](N3CCCCCC3=O)CN1CC2 ZINC000058494187 205275872 /nfs/dbraw/zinc/27/58/72/205275872.db2.gz HNCSYKUUKHXRCJ-KSZLIROESA-N 0 3 373.497 2.105 1 0 FEAFHN COc1cc2c(cc1OC)[C@@H]1C[C@@H](N)[C@@H](N3CCCCCC3=O)CN1CC2 ZINC000169311441 206250244 /nfs/dbraw/zinc/25/02/44/206250244.db2.gz HNCSYKUUKHXRCJ-SQNIBIBYSA-N 0 3 373.497 2.105 1 0 FEAFHN O=S(=O)(c1ccc(F)cc1)n1cc2c3c1cccc3N1CCNC[C@@H]1C2 ZINC000169351346 206253293 /nfs/dbraw/zinc/25/32/93/206253293.db2.gz JQUVGNFVRZWODK-HNNXBMFYSA-N 0 3 371.437 2.352 1 0 FEAFHN O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2cn[nH]c2)n1 ZINC000084672017 132199120 /nfs/dbraw/zinc/19/91/20/132199120.db2.gz XUUCJKFSSKKMFG-UHFFFAOYSA-N 0 3 354.439 2.195 1 0 FEAFHN C[C@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc32)CC1)c1ccccc1 ZINC000095580712 132215694 /nfs/dbraw/zinc/21/56/94/132215694.db2.gz YNLYLPHADLWJIV-AWEZNQCLSA-N 0 3 364.453 2.133 1 0 FEAFHN O=C(NC[C@@H]1NCCc2ccccc21)C(=O)Nc1ccc(Cl)c(F)c1 ZINC000052913620 205188867 /nfs/dbraw/zinc/18/88/67/205188867.db2.gz REQBBGSBIRNOFT-INIZCTEOSA-N 0 3 361.804 2.421 1 0 FEAFHN Cc1nn(C)c2nc3ccccc3c(NCCCN3CCN(C)CC3)c12 ZINC000169330177 206252692 /nfs/dbraw/zinc/25/26/92/206252692.db2.gz LKCJOXKQVYOHPO-UHFFFAOYSA-N 0 3 352.486 2.479 1 0 FEAFHN C[C@H]1CC(C)(C)NC(=S)N1CC(=O)N1CCN(C2CCCCC2)CC1 ZINC000020107458 526224292 /nfs/dbraw/zinc/22/42/92/526224292.db2.gz TWZDMOYTXIEJHE-HNNXBMFYSA-N 0 3 366.575 2.211 1 0 FEAFHN Cc1ccc2c(c1)[C@]1(C)CCC(=O)[C@H](NC(=O)CCN3CCCC3)[C@@H]1O2 ZINC000169316339 206251192 /nfs/dbraw/zinc/25/11/92/206251192.db2.gz OEPSBVJRHBUGJB-ACRUOGEOSA-N 0 3 356.466 2.347 1 0 FEAFHN O=S(=O)(c1ccccc1)n1cc2c3c1cccc3N1CCNC[C@@H]1C2 ZINC000169351339 206253464 /nfs/dbraw/zinc/25/34/64/206253464.db2.gz GJMOESWNGQCUNG-HNNXBMFYSA-N 0 3 353.447 2.213 1 0 FEAFHN NC(=O)c1ccc2c(c1[O-])[C@@]13CCCC[C@@]1(O)[C@@H](C2)[N@H+](CC1CC1)CC3 ZINC000038248875 205039569 /nfs/dbraw/zinc/03/95/69/205039569.db2.gz XMMYBZHHAZNWDZ-TYCQWZJGSA-N 0 3 356.466 2.074 1 0 FEAFHN NC(=O)c1ccc2c(c1[O-])[C@@]13CCCC[C@@]1(O)[C@@H](C2)[N@@H+](CC1CC1)CC3 ZINC000038248875 205039573 /nfs/dbraw/zinc/03/95/73/205039573.db2.gz XMMYBZHHAZNWDZ-TYCQWZJGSA-N 0 3 356.466 2.074 1 0 FEAFHN CN[C@@H](C)C(=O)Nc1nc2c(s1)CC[C@@H]2C(=O)NCc1ccccc1 ZINC000045245191 205118750 /nfs/dbraw/zinc/11/87/50/205118750.db2.gz SNNNQQHQKSMHBH-AAEUAGOBSA-N 0 3 358.467 2.036 1 0 FEAFHN O=C1C[C@@H](c2ccccc2)C(=O)N1CN1CCN(C2CCCCC2)CC1 ZINC000096938061 209163796 /nfs/dbraw/zinc/16/37/96/209163796.db2.gz OEGVZPJAFNZBAK-IBGZPJMESA-N 0 3 355.482 2.437 1 0 FEAFHN NC(=O)c1sc2nccc(N3CCCN(c4ccncc4)CC3)c2c1N ZINC000095603821 209085740 /nfs/dbraw/zinc/08/57/40/209085740.db2.gz PPPCFXRJVWSNCM-UHFFFAOYSA-N 0 3 368.466 2.089 1 0 FEAFHN Cn1cccc1C(=O)C1CCN([C@@H]2Cc3c(N)cccc3C[C@H]2O)CC1 ZINC000096273564 209148643 /nfs/dbraw/zinc/14/86/43/209148643.db2.gz YHGTWWKXHADQAX-WOJBJXKFSA-N 0 3 353.466 2.030 1 0 FEAFHN CCc1cc(OC)c(OC)c(C(=O)NC[C@H]2CCCN2CC)c1OC ZINC000034343056 208105945 /nfs/dbraw/zinc/10/59/45/208105945.db2.gz CNYFTYULLUBARK-CQSZACIVSA-N 0 3 350.459 2.489 1 0 FEAFHN CCC(C)(C)c1nnc(C(=O)[C@@H]2C[C@H](F)CN2C(=O)CNC(C)(C)C)o1 ZINC000028823401 581093233 /nfs/dbraw/zinc/09/32/33/581093233.db2.gz NGSJNRVSCQGXDF-RYUDHWBXSA-N 0 3 368.453 2.267 1 0 FEAFHN CCn1nc(S(=O)(=O)c2ccccc2)c2cc(N3CCNCC3)ccc21 ZINC000064447540 136133217 /nfs/dbraw/zinc/13/32/17/136133217.db2.gz WWXQEIHDDCOFPN-UHFFFAOYSA-N 0 3 370.478 2.299 1 0 FEAFHN CCOC(=O)[C@@H]1[C@H](O)CC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5 ZINC000028765247 207972604 /nfs/dbraw/zinc/97/26/04/207972604.db2.gz LAEXASCTDHUYIT-SDKGRYJGSA-N 0 3 373.449 2.285 1 0 FEAFHN CCCCCCNC(=O)[C@H](N)CCC[C@@H](N)C(=O)NCCCCCC ZINC000045187276 208328454 /nfs/dbraw/zinc/32/84/54/208328454.db2.gz JSMOJFLNBGJRIR-IAGOWNOFSA-N 0 3 356.555 2.204 1 0 FEAFHN CC(C)n1cnc2c1nc(N1CCNCC1)nc2NCc1ccc(O)cc1 ZINC000095603575 132215895 /nfs/dbraw/zinc/21/58/95/132215895.db2.gz ITJWFMCRZKMTFA-UHFFFAOYSA-N 0 3 367.457 2.135 1 0 FEAFHN CN1CCC[C@@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1 ZINC000095577232 209082526 /nfs/dbraw/zinc/08/25/26/209082526.db2.gz USLJYMUSNAVLMJ-MRXNPFEDSA-N 0 3 352.442 2.170 1 0 FEAFHN O=C1C=C(c2ccc(Br)s2)NC[C@@]2(CN3CCC2CC3)N1 ZINC000101450968 209226046 /nfs/dbraw/zinc/22/60/46/209226046.db2.gz PPXIWRXFOATFAB-HNNXBMFYSA-N 0 3 368.300 2.284 1 0 FEAFHN CC(=O)NC1CCN(CCCN2C(=O)CCc3cc(F)c(F)cc32)CC1 ZINC000064553531 136133256 /nfs/dbraw/zinc/13/32/56/136133256.db2.gz YIFIPJKYDULCSS-UHFFFAOYSA-N 0 3 365.424 2.235 1 0 FEAFHN CCN1CCC[C@H]1CNC(=O)c1c(Br)ccc(O)c1OC ZINC000064453468 212039166 /nfs/dbraw/zinc/03/91/66/212039166.db2.gz OFDBZTWNYSKFOY-JTQLQIEISA-N 0 3 357.248 2.377 1 0 FEAFHN NCCS(=O)(=O)c1cc(-c2ccc[nH]2)c2c3c(ccc(F)c31)NC2=O ZINC000013535996 211037475 /nfs/dbraw/zinc/03/74/75/211037475.db2.gz PIGVRBXVSCGJKI-UHFFFAOYSA-N 0 3 359.382 2.272 1 0 FEAFHN CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1c([O-])nc2cc(C)ccn2c1=O ZINC000102438339 222296241 /nfs/dbraw/zinc/29/62/41/222296241.db2.gz MOCSHRYIFPSNFO-OAHLLOKOSA-N 0 3 372.469 2.093 3 0 FEAFHN CC[C@@H]1CCCC[N@H+]1CCCNC(=O)c1c([O-])nc2cc(C)ccn2c1=O ZINC000102438339 222296243 /nfs/dbraw/zinc/29/62/43/222296243.db2.gz MOCSHRYIFPSNFO-OAHLLOKOSA-N 0 3 372.469 2.093 3 0 FEAFHN CCN1CCN(Cc2cn(-c3cc(C)nc4ccc(OC)cc43)nn2)CC1 ZINC000064516581 212038185 /nfs/dbraw/zinc/03/81/85/212038185.db2.gz SNCDJMRQVPQBBA-UHFFFAOYSA-N 0 3 366.469 2.270 1 0 FEAFHN CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1CCCc1ccccc1 ZINC000014951852 211106640 /nfs/dbraw/zinc/10/66/40/211106640.db2.gz UUZJQDOGNYCTBE-UHOSZYNNSA-N 0 3 359.514 2.488 1 0 FEAFHN Brc1ccc(Nc2nc(N3CCNCC3)nc3nc[nH]c32)cc1 ZINC000053312397 136124851 /nfs/dbraw/zinc/12/48/51/136124851.db2.gz IVYXADBEDBLONB-UHFFFAOYSA-N 0 3 374.246 2.269 1 0 FEAFHN O=C1NC(CCCN2CC=C(c3ccccc3)CC2)=N[C@@H]2CCOC[C@@H]12 ZINC000169352147 581100847 /nfs/dbraw/zinc/10/08/47/581100847.db2.gz RCVWWPSJYZKVFU-RTBURBONSA-N 0 3 353.466 2.489 1 0 FEAFHN C[C@@H](Nc1nc2cc[nH]c(=O)c2cc1C(=O)NCCN(C)C)C(C)(C)C ZINC000064549581 212038617 /nfs/dbraw/zinc/03/86/17/212038617.db2.gz HMPHOYHOCDWJJO-GFCCVEGCSA-N 0 3 359.474 2.061 1 0 FEAFHN c1ccc(CNc2nc(Nc3ccncc3)nc(N3CCNCC3)n2)cc1 ZINC000045300236 581092462 /nfs/dbraw/zinc/09/24/62/581092462.db2.gz ISYXVFFEJOZHOV-UHFFFAOYSA-N 0 3 362.441 2.032 1 0 FEAFHN CS(=O)(=O)[N-]c1cncc(-c2ccccc2O[C@H]2C[C@H]3C[C@@H]2C[NH2+]C3)c1 ZINC000058538084 212012614 /nfs/dbraw/zinc/01/26/14/212012614.db2.gz RFLDYHWWEJNDMO-MUKKUYKPSA-N 0 3 373.478 2.497 1 0 FEAFHN CC(C)S(=O)(=O)NC[C@@H]1CC(c2ccc(N3CCCC3)cc2)=NO1 ZINC000103248004 222327510 /nfs/dbraw/zinc/32/75/10/222327510.db2.gz HDDVTEFQKYUVJK-INIZCTEOSA-N 0 3 351.472 2.108 1 0 FEAFHN Nc1cccc2c1C[C@@H](N1CCC(C(=O)c3cccnc3)CC1)[C@H](O)C2 ZINC000096273563 222107870 /nfs/dbraw/zinc/10/78/70/222107870.db2.gz DLTBIZOFLFQWQP-WOJBJXKFSA-N 0 3 351.450 2.087 1 0 FEAFHN c1cn(-c2ccc(N3CCC(OC4=CC=C[C@@H]5NC=C[C@H]45)CC3)nn2)cn1 ZINC000101310869 222268443 /nfs/dbraw/zinc/26/84/43/222268443.db2.gz UJIMAOCGCGNVGP-IRXDYDNUSA-N 0 3 362.437 2.203 1 0 FEAFHN Cc1cc(=O)n(C)cc1-c1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1 ZINC000014947715 211106200 /nfs/dbraw/zinc/10/62/00/211106200.db2.gz CQZYMQFYUWHDDN-VHFSOBRXSA-N 0 3 371.456 2.362 1 0 FEAFHN O=C(CN1CCN(c2ccncc2)CC1)Nc1nc2c(s1)CCCC2 ZINC000096258506 132224636 /nfs/dbraw/zinc/22/46/36/132224636.db2.gz PEWAVWFWIGAPGO-UHFFFAOYSA-N 0 3 357.483 2.178 1 0 FEAFHN CCC(=O)NC1CCN(CCCN2C(=O)CCc3c(F)cccc32)CC1 ZINC000064750435 136133679 /nfs/dbraw/zinc/13/36/79/136133679.db2.gz DLFUGKHAXCDUHH-UHFFFAOYSA-N 0 3 361.461 2.486 1 0 FEAFHN CN(C)C(=O)C[S@](=O)C[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1 ZINC000013584880 220076838 /nfs/dbraw/zinc/07/68/38/220076838.db2.gz MHTHGYXELORNEW-SWHMAYCHSA-N 0 3 356.919 2.212 1 0 FEAFHN O[C@@H]1CN(Cc2ccccc2)CC[C@@H]1N1CCN(c2ccccc2)CC1 ZINC000038156634 136118628 /nfs/dbraw/zinc/11/86/28/136118628.db2.gz YQRZGAQHXYANNE-FCHUYYIVSA-N 0 3 351.494 2.444 1 0 FEAFHN Cc1c(OCc2cccnc2)ccc2c(N3CCNCC3)cc(=O)oc12 ZINC000049942640 136123943 /nfs/dbraw/zinc/12/39/43/136123943.db2.gz DQYRZHIBHZNYMR-UHFFFAOYSA-N 0 3 351.406 2.485 1 0 FEAFHN CCC(=O)NC1CCN(CCCN2C(=O)CCc3ccc(F)cc32)CC1 ZINC000064573967 136133262 /nfs/dbraw/zinc/13/32/62/136133262.db2.gz WPCKTNFWQWAXOM-UHFFFAOYSA-N 0 3 361.461 2.486 1 0 FEAFHN c1cnc(N[C@H]2CC[C@H](CCN3CCN(c4ncccn4)CC3)CC2)nc1 ZINC000100803080 222254491 /nfs/dbraw/zinc/25/44/91/222254491.db2.gz VFYMYMGVYBHBAW-HDICACEKSA-N 0 3 367.501 2.450 1 0 FEAFHN O=C1NC(CCCN2CC=C(c3ccccc3)CC2)=N[C@H]2CCOC[C@@H]12 ZINC000169352149 581100962 /nfs/dbraw/zinc/10/09/62/581100962.db2.gz RCVWWPSJYZKVFU-MOPGFXCFSA-N 0 3 353.466 2.489 1 0 FEAFHN c1cn(-c2ccc(N3CCC(OC4=CC=C[C@H]5NC=C[C@@H]45)CC3)nn2)cn1 ZINC000101310872 222268563 /nfs/dbraw/zinc/26/85/63/222268563.db2.gz UJIMAOCGCGNVGP-IAGOWNOFSA-N 0 3 362.437 2.203 1 0 FEAFHN CC(C)S(=O)(=O)NC[C@H]1CC(c2ccc(N3CCCC3)cc2)=NO1 ZINC000103248005 222327465 /nfs/dbraw/zinc/32/74/65/222327465.db2.gz HDDVTEFQKYUVJK-MRXNPFEDSA-N 0 3 351.472 2.108 1 0 FEAFHN C[C@@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc32)CC1)c1ccccc1 ZINC000095580713 132215716 /nfs/dbraw/zinc/21/57/16/132215716.db2.gz YNLYLPHADLWJIV-CQSZACIVSA-N 0 3 364.453 2.133 1 0 FEAFHN NC(=O)c1cc(-c2ccnc(Nc3ccccc3)c2)nc(N2CCNCC2)c1 ZINC000058563970 136131958 /nfs/dbraw/zinc/13/19/58/136131958.db2.gz MTXHXAFTVABHOY-UHFFFAOYSA-N 0 3 374.448 2.396 1 0 FEAFHN C[C@H](Nc1nc2cc[nH]c(=O)c2cc1C(=O)NCCN(C)C)C(C)(C)C ZINC000064549580 221147775 /nfs/dbraw/zinc/14/77/75/221147775.db2.gz HMPHOYHOCDWJJO-LBPRGKRZSA-N 0 3 359.474 2.061 1 0 FEAFHN O[C@H]1CN(Cc2ccccc2)CC[C@@H]1N1CCN(c2ccccc2)CC1 ZINC000058558562 136131969 /nfs/dbraw/zinc/13/19/69/136131969.db2.gz YQRZGAQHXYANNE-VXKWHMMOSA-N 0 3 351.494 2.444 1 0 FEAFHN CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1c([O-])nc2cc(C)ccn2c1=O ZINC000102438341 222297285 /nfs/dbraw/zinc/29/72/85/222297285.db2.gz MOCSHRYIFPSNFO-HNNXBMFYSA-N 0 3 372.469 2.093 3 0 FEAFHN CC[C@H]1CCCC[N@H+]1CCCNC(=O)c1c([O-])nc2cc(C)ccn2c1=O ZINC000102438341 222297288 /nfs/dbraw/zinc/29/72/88/222297288.db2.gz MOCSHRYIFPSNFO-HNNXBMFYSA-N 0 3 372.469 2.093 3 0 FEAFHN COc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43 ZINC000004805016 560200157 /nfs/dbraw/zinc/20/01/57/560200157.db2.gz ZTHVHELPCLGXHF-JPPAUQSISA-N 0 3 364.445 2.101 1 0 biogenic,in-vitro FEAFHN CCCc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O ZINC000013755806 220093900 /nfs/dbraw/zinc/09/39/00/220093900.db2.gz GRERSVRMXZWGJH-UHFFFAOYSA-N 0 3 354.431 2.366 1 0 FEAFHN CC(C)[C@H](NC(=O)[C@H](C)N)c1nc(C(=O)NCc2ccccc2)cs1 ZINC000066075466 221239627 /nfs/dbraw/zinc/23/96/27/221239627.db2.gz RRRIFLBXNFCFQM-WFASDCNBSA-N 0 3 360.483 2.234 1 0 FEAFHN CC(C)C[C@H](N)c1csc(Nc2ccc(C(=O)NCCCO)cn2)n1 ZINC000061898148 221135984 /nfs/dbraw/zinc/13/59/84/221135984.db2.gz DNOYHTNTWQRREW-ZDUSSCGKSA-N 0 3 363.487 2.440 3 0 FEAFHN O=S(=O)(c1cccc(F)c1)n1cc2c3c1cccc3N1CCNC[C@H]1C2 ZINC000118362046 132248080 /nfs/dbraw/zinc/24/80/80/132248080.db2.gz FRDVOZMDNOYFJK-OAHLLOKOSA-N 0 3 371.437 2.352 1 0 FEAFHN Cc1ccc(S(=O)(=O)c2n[nH]c3cc(N4CCNCC4)ccc32)cc1 ZINC000064436544 136133148 /nfs/dbraw/zinc/13/31/48/136133148.db2.gz HACUZCXCVMCHQD-UHFFFAOYSA-N 0 3 356.451 2.114 1 0 in-vivo FEAFHN