smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(O)c(C[N@@H+]2CCC[C@H](C(F)(F)F)C2)c1 ZINC000069527866 431195881 /nfs/dbraw/zinc/19/58/81/431195881.db2.gz NOMIDKAFOMBAEY-JTQLQIEISA-N 1 2 304.268 3.075 50 10 DGCALO O=[N+]([O-])c1ccc(O)c(C[N@H+]2CCC[C@H](C(F)(F)F)C2)c1 ZINC000069527866 431195889 /nfs/dbraw/zinc/19/58/89/431195889.db2.gz NOMIDKAFOMBAEY-JTQLQIEISA-N 1 2 304.268 3.075 50 10 DGCALO O=[N+]([O-])c1ccc(O)c(C[N@@H+]2CCC[C@@H](C(F)(F)F)C2)c1 ZINC000069527868 280369260 /nfs/dbraw/zinc/36/92/60/280369260.db2.gz NOMIDKAFOMBAEY-SNVBAGLBSA-N 1 2 304.268 3.075 50 10 DGCALO O=[N+]([O-])c1ccc(O)c(C[N@H+]2CCC[C@@H](C(F)(F)F)C2)c1 ZINC000069527868 280369262 /nfs/dbraw/zinc/36/92/62/280369262.db2.gz NOMIDKAFOMBAEY-SNVBAGLBSA-N 1 2 304.268 3.075 50 10 DGCALO COc1cc(NCc2ccccc2O)[nH+]cc1Br ZINC000095977598 431931164 /nfs/dbraw/zinc/93/11/64/431931164.db2.gz XOKNKRTYHQXJIG-UHFFFAOYSA-N 1 2 309.163 3.170 50 10 DGCALO O=[N+]([O-])c1ccc(O)c(C[NH2+][C@@H]2CCCOc3ccccc32)c1 ZINC000071792582 431286815 /nfs/dbraw/zinc/28/68/15/431286815.db2.gz HPWUIYANGYRIOO-OAHLLOKOSA-N 1 2 314.341 3.304 50 10 DGCALO NC(=O)[C@H]1CCCC[N@@H+]1Cc1cc(Cl)c2ccccc2c1O ZINC000007988099 431373049 /nfs/dbraw/zinc/37/30/49/431373049.db2.gz CEPJMRXEBLDLBC-OAHLLOKOSA-N 1 2 318.804 3.039 50 10 DGCALO NC(=O)[C@H]1CCCC[N@H+]1Cc1cc(Cl)c2ccccc2c1O ZINC000007988099 431373054 /nfs/dbraw/zinc/37/30/54/431373054.db2.gz CEPJMRXEBLDLBC-OAHLLOKOSA-N 1 2 318.804 3.039 50 10 DGCALO COc1ccc(N2CC[NH+](CC(=O)c3ccc(C)cc3)CC2)cc1 ZINC000036046444 431833315 /nfs/dbraw/zinc/83/33/15/431833315.db2.gz CJCAXRAEAAIXTI-UHFFFAOYSA-N 1 2 324.424 3.009 50 10 DGCALO Cc1cc2oc(=O)cc(C)c2c(O)c1C[N@H+]1CCC[C@@H](C)C1 ZINC000020412197 292026663 /nfs/dbraw/zinc/02/66/63/292026663.db2.gz KTOWABLTUGFCRB-LLVKDONJSA-N 1 2 301.386 3.347 50 10 biogenic DGCALO Cc1cc2oc(=O)cc(C)c2c(O)c1C[N@@H+]1CCC[C@@H](C)C1 ZINC000020412197 292026665 /nfs/dbraw/zinc/02/66/65/292026665.db2.gz KTOWABLTUGFCRB-LLVKDONJSA-N 1 2 301.386 3.347 50 10 biogenic DGCALO O=[N+]([O-])c1ccc(O)c(C[NH2+]Cc2ccccc2OC(F)F)c1 ZINC000058441095 184118829 /nfs/dbraw/zinc/11/88/29/184118829.db2.gz VIIMPKNYZISIGZ-UHFFFAOYSA-N 1 2 324.283 3.192 50 10 DGCALO Oc1c(Cl)cc(Cl)cc1C[NH2+][C@@H]1c2ccccc2C[C@@H]1O ZINC000071792558 400370762 /nfs/dbraw/zinc/37/07/62/400370762.db2.gz HLHDGOCFMWHZFP-LSDHHAIUSA-N 1 2 324.207 3.447 50 10 DGCALO Cc1cc(C[N@H+](C)Cc2ncc[nH]2)c(C)n1-c1cc(C)ccn1 ZINC000067655121 432034539 /nfs/dbraw/zinc/03/45/39/432034539.db2.gz BPRLSIFOYVMQGE-UHFFFAOYSA-N 1 2 309.417 3.153 50 10 DGCALO Cc1cc(C[N@@H+](C)Cc2ncc[nH]2)c(C)n1-c1cc(C)ccn1 ZINC000067655121 432034542 /nfs/dbraw/zinc/03/45/42/432034542.db2.gz BPRLSIFOYVMQGE-UHFFFAOYSA-N 1 2 309.417 3.153 50 10 DGCALO Cc1cc(CN(C)Cc2[nH]cc[nH+]2)c(C)n1-c1cc(C)ccn1 ZINC000067655121 432034543 /nfs/dbraw/zinc/03/45/43/432034543.db2.gz BPRLSIFOYVMQGE-UHFFFAOYSA-N 1 2 309.417 3.153 50 10 DGCALO Cc1c2ccc(O)c(C[NH+](C)C)c2oc(=O)c1Cc1ccccc1 ZINC000004044937 181067031 /nfs/dbraw/zinc/06/70/31/181067031.db2.gz JVXCPKHRFJHYFA-UHFFFAOYSA-N 1 2 323.392 3.459 50 10 biogenic DGCALO Cc1oc(-c2cc(F)cc(F)c2)nc1COc1ccc[nH+]c1N ZINC000067786219 432040455 /nfs/dbraw/zinc/04/04/55/432040455.db2.gz KUXGSEDCMWQDLB-UHFFFAOYSA-N 1 2 317.295 3.484 50 10 DGCALO CCC[C@@H](C)C(=O)NC1CC[NH+](c2ccc(OC)cc2)CC1 ZINC000069602013 431201209 /nfs/dbraw/zinc/20/12/09/431201209.db2.gz GYRZXJOTEGIENH-CQSZACIVSA-N 1 2 304.434 3.216 50 10 DGCALO CC(C)(C)OC(=O)N1CCCC[C@@H]1C[NH2+]c1ccc(N)cc1 ZINC000036075398 431833688 /nfs/dbraw/zinc/83/36/88/431833688.db2.gz ZBHPUQXSHBKZJM-OAHLLOKOSA-N 1 2 305.422 3.470 50 10 DGCALO C[NH+]1CCN(C(=S)c2ccc(-c3ccc(F)cc3)o2)CC1 ZINC000005576090 181259182 /nfs/dbraw/zinc/25/91/82/181259182.db2.gz IXXNUFNCDJQXSR-UHFFFAOYSA-N 1 2 304.390 3.009 50 10 DGCALO Cc1cc(=O)oc2c1ccc(O)c2C[N@H+](C)Cc1ccccc1 ZINC000000037965 431115184 /nfs/dbraw/zinc/11/51/84/431115184.db2.gz FDYJCKROLXALAM-UHFFFAOYSA-N 1 2 309.365 3.439 50 10 aggregator,biogenic DGCALO Cc1cc(=O)oc2c1ccc(O)c2C[N@@H+](C)Cc1ccccc1 ZINC000000037965 431115190 /nfs/dbraw/zinc/11/51/90/431115190.db2.gz FDYJCKROLXALAM-UHFFFAOYSA-N 1 2 309.365 3.439 50 10 aggregator,biogenic DGCALO COc1ccc(N(Cc2ccco2)Cc2[nH+]ccn2C)cc1F ZINC000096417475 431946834 /nfs/dbraw/zinc/94/68/34/431946834.db2.gz DPVHWQLKPXKISZ-UHFFFAOYSA-N 1 2 315.348 3.368 50 10 DGCALO Oc1ccc(Cl)cc1C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000019635085 182134220 /nfs/dbraw/zinc/13/42/20/182134220.db2.gz CLNLJBXCSNSBRR-UHFFFAOYSA-N 1 2 316.832 3.363 50 10 DGCALO COc1ccc(C[NH2+][C@@H](c2nnc(C)[nH]2)c2ccccc2)cc1C ZINC000069168905 431168563 /nfs/dbraw/zinc/16/85/63/431168563.db2.gz CHUSGCWCPMNTSU-GOSISDBHSA-N 1 2 322.412 3.309 50 10 DGCALO CC(C)(C)OC(=O)N1CCC[C@H](C[NH2+]c2ccc(N)cc2)C1 ZINC000036075396 431833795 /nfs/dbraw/zinc/83/37/95/431833795.db2.gz DHGWCWNUTGCGDP-CYBMUJFWSA-N 1 2 305.422 3.328 50 10 DGCALO COc1cccc(CNc2cc(C)[nH+]c(-c3ccncc3)n2)c1O ZINC000095958368 431927927 /nfs/dbraw/zinc/92/79/27/431927927.db2.gz WIUNCARJBRPSSZ-UHFFFAOYSA-N 1 2 322.368 3.173 50 10 DGCALO Cc1cccn2c(CN3CCOc4cc(N(C)C)ccc43)c[nH+]c12 ZINC000097143319 431963092 /nfs/dbraw/zinc/96/30/92/431963092.db2.gz XQHKNXIZRSCNEZ-UHFFFAOYSA-N 1 2 322.412 3.108 50 10 DGCALO S=C(NCc1ccco1)SCc1cn2ccccc2[nH+]1 ZINC000004137169 181078040 /nfs/dbraw/zinc/07/80/40/181078040.db2.gz ZRECTPYPNSRBFR-UHFFFAOYSA-N 1 2 303.412 3.235 50 10 DGCALO CCCc1cc(=O)oc2cc(C)c(C[NH+]3CCCC3)c(O)c12 ZINC000005047128 181195922 /nfs/dbraw/zinc/19/59/22/181195922.db2.gz GTTHEKSDBORJDR-UHFFFAOYSA-N 1 2 301.386 3.355 50 10 DGCALO Cc1cc(O)c(CN2CC[NH+](Cc3cccs3)CC2)cc1C ZINC000024979909 182396790 /nfs/dbraw/zinc/39/67/90/182396790.db2.gz BIZJIGUMWWPSRS-UHFFFAOYSA-N 1 2 316.470 3.388 50 10 DGCALO c1csc(-c2nc(C[NH2+]Cc3ccc4c(c3)CCO4)no2)c1 ZINC000295128860 434216893 /nfs/dbraw/zinc/21/68/93/434216893.db2.gz YDPODRBQUDMMFW-UHFFFAOYSA-N 1 2 313.382 3.023 50 10 DGCALO CC1=NN(c2ccc(F)cc2)C(=O)C1=C[NH2+]Nc1ccccc1C ZINC000015930470 182025199 /nfs/dbraw/zinc/02/51/99/182025199.db2.gz KWHIPSBMNKGGTM-WJDWOHSUSA-N 1 2 324.359 3.357 50 10 DGCALO COc1ccc([NH+]2CCC(NC(=O)CC3CCCC3)CC2)cc1 ZINC000069599835 431203049 /nfs/dbraw/zinc/20/30/49/431203049.db2.gz QPKXQLAPCQTWHV-UHFFFAOYSA-N 1 2 316.445 3.361 50 10 DGCALO Cc1cc(C[N@@H+](C)Cc2nccn2C)ccc1N1CCCCC1 ZINC000408519721 434584018 /nfs/dbraw/zinc/58/40/18/434584018.db2.gz USERVEBMKIDABR-UHFFFAOYSA-N 1 2 312.461 3.351 50 10 DGCALO Cc1cc(C[N@H+](C)Cc2nccn2C)ccc1N1CCCCC1 ZINC000408519721 434584025 /nfs/dbraw/zinc/58/40/25/434584025.db2.gz USERVEBMKIDABR-UHFFFAOYSA-N 1 2 312.461 3.351 50 10 DGCALO CCC[C@H](C)C(=O)NC1CC[NH+](c2ccc(OC)cc2)CC1 ZINC000069602017 431203598 /nfs/dbraw/zinc/20/35/98/431203598.db2.gz GYRZXJOTEGIENH-AWEZNQCLSA-N 1 2 304.434 3.216 50 10 DGCALO Cc1cc(C(=O)N2CCc3[nH]c[nH+]c3C2)c(C)n1-c1ccccc1 ZINC000095362534 431923558 /nfs/dbraw/zinc/92/35/58/431923558.db2.gz OCHNMRISSZRKRN-UHFFFAOYSA-N 1 2 320.396 3.016 50 10 DGCALO Cc1cc(C(=O)N2CCc3[nH+]c[nH]c3C2)c(C)n1-c1ccccc1 ZINC000095362534 431923559 /nfs/dbraw/zinc/92/35/59/431923559.db2.gz OCHNMRISSZRKRN-UHFFFAOYSA-N 1 2 320.396 3.016 50 10 DGCALO CC1=NN(c2ccc(F)cc2)C(=O)C1=C[NH2+]Nc1ccccc1C ZINC000100149344 431981081 /nfs/dbraw/zinc/98/10/81/431981081.db2.gz KWHIPSBMNKGGTM-LFIBNONCSA-N 1 2 324.359 3.357 50 10 DGCALO COc1ccc(N(C)Cc2cn3c(cccc3C)[nH+]2)cc1OC ZINC000063617381 184285897 /nfs/dbraw/zinc/28/58/97/184285897.db2.gz UYLCUYGMDANUDP-UHFFFAOYSA-N 1 2 311.385 3.296 50 10 DGCALO O=c1oc2c(ccc(O)c2C[NH2+]C2CCCCC2)c2c1CCC2 ZINC000009051760 431421183 /nfs/dbraw/zinc/42/11/83/431421183.db2.gz ULJGIDJNIRKEHN-UHFFFAOYSA-N 1 2 313.397 3.410 50 10 DGCALO NC(=O)[C@@H]1CCCC[N@@H+]1Cc1cc(Cl)c2ccccc2c1O ZINC000007988100 431373018 /nfs/dbraw/zinc/37/30/18/431373018.db2.gz CEPJMRXEBLDLBC-HNNXBMFYSA-N 1 2 318.804 3.039 50 10 DGCALO NC(=O)[C@@H]1CCCC[N@H+]1Cc1cc(Cl)c2ccccc2c1O ZINC000007988100 431373023 /nfs/dbraw/zinc/37/30/23/431373023.db2.gz CEPJMRXEBLDLBC-HNNXBMFYSA-N 1 2 318.804 3.039 50 10 DGCALO C[C@H]1CCCC[N@@H+]1Cc1c(O)ccc2c3c(c(=O)oc21)CCC3 ZINC000000122731 290392394 /nfs/dbraw/zinc/39/23/94/290392394.db2.gz IQWSLDAYDMTCDC-LBPRGKRZSA-N 1 2 313.397 3.362 50 10 DGCALO C[C@H]1CCCC[N@H+]1Cc1c(O)ccc2c3c(c(=O)oc21)CCC3 ZINC000000122731 290392396 /nfs/dbraw/zinc/39/23/96/290392396.db2.gz IQWSLDAYDMTCDC-LBPRGKRZSA-N 1 2 313.397 3.362 50 10 DGCALO CC(C)(C)OC(=O)N1CCC[C@@H](C[NH2+]c2ccc(N)cc2)C1 ZINC000036075397 431833570 /nfs/dbraw/zinc/83/35/70/431833570.db2.gz DHGWCWNUTGCGDP-ZDUSSCGKSA-N 1 2 305.422 3.328 50 10 DGCALO Cc1cc2oc(=O)cc(C)c2c(O)c1C[N@H+]1CCC[C@H](C)C1 ZINC000020412200 292026678 /nfs/dbraw/zinc/02/66/78/292026678.db2.gz KTOWABLTUGFCRB-NSHDSACASA-N 1 2 301.386 3.347 50 10 biogenic DGCALO Cc1cc2oc(=O)cc(C)c2c(O)c1C[N@@H+]1CCC[C@H](C)C1 ZINC000020412200 292026680 /nfs/dbraw/zinc/02/66/80/292026680.db2.gz KTOWABLTUGFCRB-NSHDSACASA-N 1 2 301.386 3.347 50 10 biogenic DGCALO COc1ccccc1[C@H](C)[NH2+]Cc1cc([N+](=O)[O-])ccc1O ZINC000071792491 431285518 /nfs/dbraw/zinc/28/55/18/431285518.db2.gz KWERDVPEYGOYRM-NSHDSACASA-N 1 2 302.330 3.160 50 10 DGCALO COc1cccc(C[N@H+](C)Cc2nc3cc(C)ccc3[nH]2)c1O ZINC000067974448 432047633 /nfs/dbraw/zinc/04/76/33/432047633.db2.gz UYJJJTLMQOACAS-UHFFFAOYSA-N 1 2 311.385 3.218 50 10 DGCALO COc1cccc(C[N@@H+](C)Cc2nc3cc(C)ccc3[nH]2)c1O ZINC000067974448 432047637 /nfs/dbraw/zinc/04/76/37/432047637.db2.gz UYJJJTLMQOACAS-UHFFFAOYSA-N 1 2 311.385 3.218 50 10 DGCALO COc1cccc(C[N@H+](C)Cc2nc3ccc(C)cc3[nH]2)c1O ZINC000067974448 432047639 /nfs/dbraw/zinc/04/76/39/432047639.db2.gz UYJJJTLMQOACAS-UHFFFAOYSA-N 1 2 311.385 3.218 50 10 DGCALO COc1cccc(C[N@@H+](C)Cc2nc3ccc(C)cc3[nH]2)c1O ZINC000067974448 432047642 /nfs/dbraw/zinc/04/76/42/432047642.db2.gz UYJJJTLMQOACAS-UHFFFAOYSA-N 1 2 311.385 3.218 50 10 DGCALO COc1ccc([NH+]2CCC(NC(=O)C3CCCCC3)CC2)cc1 ZINC000069415432 184512915 /nfs/dbraw/zinc/51/29/15/184512915.db2.gz TVRWMNKGXHWVBJ-UHFFFAOYSA-N 1 2 316.445 3.361 50 10 DGCALO O=C1Nc2ccccc2/C1=C\c1[nH+]ccn1Cc1ccccc1 ZINC000096406206 431945565 /nfs/dbraw/zinc/94/55/65/431945565.db2.gz FOELVYPPTNPIFA-FOWTUZBSSA-N 1 2 301.349 3.424 50 10 DGCALO CCc1noc(C[N@H+](C)Cc2ccc(N3CCCCC3)cc2)n1 ZINC000058314386 431995444 /nfs/dbraw/zinc/99/54/44/431995444.db2.gz KRSSENXMBYCNJF-UHFFFAOYSA-N 1 2 314.433 3.254 50 10 DGCALO CCc1noc(C[N@@H+](C)Cc2ccc(N3CCCCC3)cc2)n1 ZINC000058314386 431995446 /nfs/dbraw/zinc/99/54/46/431995446.db2.gz KRSSENXMBYCNJF-UHFFFAOYSA-N 1 2 314.433 3.254 50 10 DGCALO CC(C)[C@H]([NH2+]Cc1ccc2c(c1)CCO2)C(=O)OC(C)(C)C ZINC000095415848 185359187 /nfs/dbraw/zinc/35/91/87/185359187.db2.gz MNIUBEMDRPCSJY-INIZCTEOSA-N 1 2 305.418 3.077 50 10 DGCALO CCCCCC(=O)NC1CC[NH+](c2ccc(OC)cc2)CC1 ZINC000065488302 432012125 /nfs/dbraw/zinc/01/21/25/432012125.db2.gz JEQSUYLNIWUYQP-UHFFFAOYSA-N 1 2 304.434 3.361 50 10 DGCALO Cc1ccc(C)n1-c1ccc(C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000003453591 181022231 /nfs/dbraw/zinc/02/22/31/181022231.db2.gz UHXCCDGHQKUEBE-UHFFFAOYSA-N 1 2 322.412 3.111 50 10 DGCALO C[C@H]1C[NH+](Cc2cc(Cl)c3cccnc3c2O)C[C@H](C)O1 ZINC000021673367 182283231 /nfs/dbraw/zinc/28/32/31/182283231.db2.gz PCCVHSWUQGFJHE-QWRGUYRKSA-N 1 2 306.793 3.203 50 10 DGCALO O=C1Nc2ccccc2/C1=C/c1[nH+]ccn1Cc1ccccc1 ZINC000079350785 400860674 /nfs/dbraw/zinc/86/06/74/400860674.db2.gz FOELVYPPTNPIFA-VBKFSLOCSA-N 1 2 301.349 3.424 50 10 DGCALO CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc([NH+](C)C)cc1 ZINC000100497426 431981922 /nfs/dbraw/zinc/98/19/22/431981922.db2.gz NETYOHTYOJYJEY-QGOAFFKASA-N 1 2 320.396 3.471 50 10 DGCALO C[NH+](C)CN1C(=O)/C(=C\c2cccnc2)c2ccc(Cl)cc21 ZINC000057156127 431991369 /nfs/dbraw/zinc/99/13/69/431991369.db2.gz OYQBBMHFPNRRIX-NVNXTCNLSA-N 1 2 313.788 3.141 50 10 DGCALO COc1ccc([NH+]2CCC(NC(=O)CC(C)(C)C)CC2)cc1 ZINC000069618927 431205546 /nfs/dbraw/zinc/20/55/46/431205546.db2.gz POAUHWYMUQBFSC-UHFFFAOYSA-N 1 2 304.434 3.216 50 10 DGCALO COc1ccc([NH+]2CCC(NC(=O)C[C@H](C)C3CC3)CC2)cc1 ZINC000069848799 431229041 /nfs/dbraw/zinc/22/90/41/431229041.db2.gz NOJZCVQBHHLECY-AWEZNQCLSA-N 1 2 316.445 3.216 50 10 DGCALO CCCC[N@H+](C)Cc1c(O)ccc2c3c(c(=O)oc21)CCC3 ZINC000001780053 431239859 /nfs/dbraw/zinc/23/98/59/431239859.db2.gz SLFDRGRERSTFEY-UHFFFAOYSA-N 1 2 301.386 3.219 50 10 biogenic DGCALO CCCC[N@@H+](C)Cc1c(O)ccc2c3c(c(=O)oc21)CCC3 ZINC000001780053 431239865 /nfs/dbraw/zinc/23/98/65/431239865.db2.gz SLFDRGRERSTFEY-UHFFFAOYSA-N 1 2 301.386 3.219 50 10 biogenic DGCALO CC[NH+](CC)Cc1c(C)cc2oc(=O)c3c(c2c1O)CCC3 ZINC000005235486 431309166 /nfs/dbraw/zinc/30/91/66/431309166.db2.gz YRZSVQICQKLSFQ-UHFFFAOYSA-N 1 2 301.386 3.138 50 10 DGCALO COc1ccc([NH+]2CCC(NC(=O)c3ccccc3)CC2)cc1 ZINC000071924430 431318771 /nfs/dbraw/zinc/31/87/71/431318771.db2.gz KEUBJVMEHFNOIU-UHFFFAOYSA-N 1 2 310.397 3.094 50 10 DGCALO CC(C)(C)OC(=O)N1CCCC[C@H]1C[NH2+]c1ccc(N)cc1 ZINC000036075399 431833731 /nfs/dbraw/zinc/83/37/31/431833731.db2.gz ZBHPUQXSHBKZJM-HNNXBMFYSA-N 1 2 305.422 3.470 50 10 DGCALO Cc1cccc(C[NH+]2CCN(Cc3cccc(C)c3O)CC2)c1 ZINC000063882427 432007444 /nfs/dbraw/zinc/00/74/44/432007444.db2.gz TZFQKODDHLQFQH-UHFFFAOYSA-N 1 2 310.441 3.327 50 10 DGCALO O=c1oc2c(ccc(O)c2C[NH+]2CCCCC2)c2c1CCCC2 ZINC000000116755 296534786 /nfs/dbraw/zinc/53/47/86/296534786.db2.gz DCHFPDPBVJROEJ-UHFFFAOYSA-N 1 2 313.397 3.363 50 10 biogenic DGCALO COc1ccc(C[NH2+][C@H](c2nnc(C)[nH]2)c2ccccc2)cc1C ZINC000069168904 431166869 /nfs/dbraw/zinc/16/68/69/431166869.db2.gz CHUSGCWCPMNTSU-SFHVURJKSA-N 1 2 322.412 3.309 50 10 DGCALO COc1ccc([NH+]2CCC(NC(=O)NCC(C)(C)C)CC2)cc1 ZINC000069596083 431201806 /nfs/dbraw/zinc/20/18/06/431201806.db2.gz WRHXAEAYGPDYRL-UHFFFAOYSA-N 1 2 319.449 3.009 50 10 DGCALO COc1ccc([NH+]2CCC(NC(=O)C[C@@H](C)C3CC3)CC2)cc1 ZINC000069848801 431229870 /nfs/dbraw/zinc/22/98/70/431229870.db2.gz NOJZCVQBHHLECY-CQSZACIVSA-N 1 2 316.445 3.216 50 10 DGCALO C[C@@H]1C[NH+](Cc2cc(Cl)c3cccnc3c2O)C[C@@H](C)O1 ZINC000021673359 182283241 /nfs/dbraw/zinc/28/32/41/182283241.db2.gz PCCVHSWUQGFJHE-GHMZBOCLSA-N 1 2 306.793 3.203 50 10 DGCALO O=[N+]([O-])c1ccc(O)c(C[NH2+][C@H]2CCCOc3ccccc32)c1 ZINC000071792583 431288177 /nfs/dbraw/zinc/28/81/77/431288177.db2.gz HPWUIYANGYRIOO-HNNXBMFYSA-N 1 2 314.341 3.304 50 10 DGCALO CCc1c(C)c2ccc(O)c(C[NH+]3CCCCC3)c2oc1=O ZINC000005041611 281368552 /nfs/dbraw/zinc/36/85/52/281368552.db2.gz PFUFGKGEPUYZND-UHFFFAOYSA-N 1 2 301.386 3.355 50 10 DGCALO Cc1cc2oc(=O)c3c(c2c(O)c1C[NH+]1CCCC1)CCCC3 ZINC000000044849 292026522 /nfs/dbraw/zinc/02/65/22/292026522.db2.gz GWYZFRQHZWOPFX-UHFFFAOYSA-N 1 2 313.397 3.282 50 10 DGCALO Cc1cc2oc(=O)cc(C)c2c(O)c1C[NH+]1CCC(C)CC1 ZINC000020412226 292026829 /nfs/dbraw/zinc/02/68/29/292026829.db2.gz KMRYAQACALWWIX-UHFFFAOYSA-N 1 2 301.386 3.347 50 10 DGCALO CCCc1cc(=O)oc2c1ccc(O)c2C[NH+]1CCCCC1 ZINC000000489394 431194046 /nfs/dbraw/zinc/19/40/46/431194046.db2.gz YXZGUTMEWULFJB-UHFFFAOYSA-N 1 2 301.386 3.437 50 10 DGCALO CCC(CC)C(=O)NC1CC[NH+](c2ccc(OC)cc2)CC1 ZINC000069563439 431199756 /nfs/dbraw/zinc/19/97/56/431199756.db2.gz KVCMBQACKIDQNZ-UHFFFAOYSA-N 1 2 304.434 3.216 50 10 DGCALO COc1ccc(N2CC[NH+](Cc3ccc(F)cc3F)CC2)cc1 ZINC000055544003 431983359 /nfs/dbraw/zinc/98/33/59/431983359.db2.gz UMSBUPGLAIKFDD-UHFFFAOYSA-N 1 2 318.367 3.296 50 10 DGCALO COc1ccc(N2CC[NH+](Cc3ccc(Cl)nc3)CC2)cc1 ZINC000052525169 134766255 /nfs/dbraw/zinc/76/62/55/134766255.db2.gz NFHUSYOGRUGFAV-UHFFFAOYSA-N 1 2 317.820 3.066 50 10 DGCALO COc1ccc([NH+]2CCC(NC(=O)c3ccccc3C)CC2)cc1 ZINC000069740892 431217744 /nfs/dbraw/zinc/21/77/44/431217744.db2.gz GCLOHPJMFXBITP-UHFFFAOYSA-N 1 2 324.424 3.402 50 10 DGCALO CCOC(=O)c1oc2cc(Cl)c(O)c(C[NH+](C)C)c2c1C ZINC000022780120 400205015 /nfs/dbraw/zinc/20/50/15/400205015.db2.gz XIPNLBWQVWSYOX-UHFFFAOYSA-N 1 2 311.765 3.339 50 10 DGCALO COc1ccc([NH+]2CCC(NC(=O)c3cccs3)CC2)cc1 ZINC000069567189 431200280 /nfs/dbraw/zinc/20/02/80/431200280.db2.gz KGPRKMMHKVECMI-UHFFFAOYSA-N 1 2 316.426 3.156 50 10 DGCALO Cc1cc2oc(=O)c(C)c(C)c2c(O)c1C[NH+]1CCCCC1 ZINC000020412195 431627354 /nfs/dbraw/zinc/62/73/54/431627354.db2.gz XBLZFNIQMSHTJA-UHFFFAOYSA-N 1 2 301.386 3.410 50 10 biogenic DGCALO Cc1ccccc1C[N@@H+](CCN(C)C)Cc1cccc(F)c1O ZINC000055197285 302098707 /nfs/dbraw/zinc/09/87/07/302098707.db2.gz MWVNTUVXKIPWOP-UHFFFAOYSA-N 1 2 316.420 3.404 50 10 DGCALO Cc1ccccc1C[N@H+](CCN(C)C)Cc1cccc(F)c1O ZINC000055197285 302098710 /nfs/dbraw/zinc/09/87/10/302098710.db2.gz MWVNTUVXKIPWOP-UHFFFAOYSA-N 1 2 316.420 3.404 50 10 DGCALO CCCCc1cc(=O)oc2c1ccc(O)c2C[NH+]1CCCC1 ZINC000001838062 431239812 /nfs/dbraw/zinc/23/98/12/431239812.db2.gz LSLYTNAOMGBHIT-UHFFFAOYSA-N 1 2 301.386 3.437 50 10 aggregator DGCALO COc1ccccc1[C@@H](C)[NH2+]Cc1cc([N+](=O)[O-])ccc1O ZINC000071792492 431287652 /nfs/dbraw/zinc/28/76/52/431287652.db2.gz KWERDVPEYGOYRM-LLVKDONJSA-N 1 2 302.330 3.160 50 10 DGCALO COc1ccc([N@H+](CCCc2ccccc2)CCC(N)=O)cc1 ZINC000012522521 431513998 /nfs/dbraw/zinc/51/39/98/431513998.db2.gz PRQFNGHDODJWCP-UHFFFAOYSA-N 1 2 312.413 3.010 50 10 DGCALO COc1ccc([N@@H+](CCCc2ccccc2)CCC(N)=O)cc1 ZINC000012522521 431514002 /nfs/dbraw/zinc/51/40/02/431514002.db2.gz PRQFNGHDODJWCP-UHFFFAOYSA-N 1 2 312.413 3.010 50 10 DGCALO Oc1ccccc1[C@H](c1ccc(Cl)cc1)[NH+]1CCOCC1 ZINC000012998205 431541451 /nfs/dbraw/zinc/54/14/51/431541451.db2.gz LGACAMGKXBAKFO-KRWDZBQOSA-N 1 2 303.789 3.467 50 10 DGCALO COc1ccc(N2CC[NH+](Cc3ccc(F)c(F)c3)CC2)cc1 ZINC000055543948 656878808 /nfs/dbraw/zinc/87/88/08/656878808.db2.gz WGXMGEBMCKPGRW-UHFFFAOYSA-N 1 2 318.367 3.296 50 10 DGCALO Oc1ccc(Br)cc1C[NH+]1CC(C(F)(F)F)C1 ZINC000585117229 1095011700 /nfs/dbraw/zinc/01/17/00/1095011700.db2.gz VOPATLICWXQPJT-UHFFFAOYSA-N 1 2 310.113 3.149 50 10 DGCALO O=c1oc2c(ccc(O)c2C[NH+]2CCCCCC2)c2c1CCC2 ZINC000000122730 285227799 /nfs/dbraw/zinc/22/77/99/285227799.db2.gz WRPQVMBSNBWZRS-UHFFFAOYSA-N 1 2 313.397 3.363 50 10 biogenic DGCALO Cc1cc2oc(=O)cc(C)c2c(O)c1C[NH+]1CCCCCC1 ZINC000020412211 292026704 /nfs/dbraw/zinc/02/67/04/292026704.db2.gz INTYNEDVVJDNEF-UHFFFAOYSA-N 1 2 301.386 3.491 50 10 biogenic DGCALO C[C@@H]1CCCC[N@@H+]1Cc1c(O)ccc2c3c(c(=O)oc21)CCC3 ZINC000000122733 287275446 /nfs/dbraw/zinc/27/54/46/287275446.db2.gz IQWSLDAYDMTCDC-GFCCVEGCSA-N 1 2 313.397 3.362 50 10 DGCALO C[C@@H]1CCCC[N@H+]1Cc1c(O)ccc2c3c(c(=O)oc21)CCC3 ZINC000000122733 287275447 /nfs/dbraw/zinc/27/54/47/287275447.db2.gz IQWSLDAYDMTCDC-GFCCVEGCSA-N 1 2 313.397 3.362 50 10 DGCALO CC1CC[NH+](Cc2c(O)ccc3c4c(c(=O)oc32)CCC4)CC1 ZINC000000122723 431129028 /nfs/dbraw/zinc/12/90/28/431129028.db2.gz ZWMORVYYZYZFDG-UHFFFAOYSA-N 1 2 313.397 3.219 50 10 DGCALO C[C@@H]1C[N@@H+](Cc2cc(Cl)c3cccnc3c2O)C[C@H](C)O1 ZINC000013060049 431547163 /nfs/dbraw/zinc/54/71/63/431547163.db2.gz PCCVHSWUQGFJHE-PHIMTYICSA-N 1 2 306.793 3.203 50 10 DGCALO C[C@@H]1C[N@H+](Cc2cc(Cl)c3cccnc3c2O)C[C@H](C)O1 ZINC000013060049 431547170 /nfs/dbraw/zinc/54/71/70/431547170.db2.gz PCCVHSWUQGFJHE-PHIMTYICSA-N 1 2 306.793 3.203 50 10 DGCALO CCN1C(=O)/C(=C/c2ccc(-n3cc[nH+]c3)cc2)SC1=S ZINC000096843533 185389525 /nfs/dbraw/zinc/38/95/25/185389525.db2.gz GMUYUTCZGYHVIO-LCYFTJDESA-N 1 2 315.423 3.093 50 10 DGCALO CCc1cc(=O)oc2cc(C)c(C[NH+]3CCCCC3)c(O)c12 ZINC000005025786 181192575 /nfs/dbraw/zinc/19/25/75/181192575.db2.gz DPVJOADKPAHYPA-UHFFFAOYSA-N 1 2 301.386 3.355 50 10 DGCALO Cc1cc2oc(=O)c3c(c2c(O)c1C[NH+]1CCCCC1)CCC3 ZINC000005235524 400086255 /nfs/dbraw/zinc/08/62/55/400086255.db2.gz UBEJNVYOKFAUHH-UHFFFAOYSA-N 1 2 313.397 3.282 50 10 DGCALO CCN1C(=O)/C(=C\c2ccc(-n3cc[nH+]c3)cc2)SC1=S ZINC000012506341 276145433 /nfs/dbraw/zinc/14/54/33/276145433.db2.gz GMUYUTCZGYHVIO-UKTHLTGXSA-N 1 2 315.423 3.093 50 10 DGCALO OCc1ccccc1C[NH2+]Cc1cc(Cl)cc(Cl)c1O ZINC000071792555 431287849 /nfs/dbraw/zinc/28/78/49/431287849.db2.gz ASODOLKFIBRHJU-UHFFFAOYSA-N 1 2 312.196 3.481 50 10 DGCALO Nc1ccc(Nc2[nH+]cnc3c2cnn3-c2ccccc2)cc1 ZINC000005349083 181232964 /nfs/dbraw/zinc/23/29/64/181232964.db2.gz JLBWQSBAGBBIEY-UHFFFAOYSA-N 1 2 302.341 3.141 50 10 DGCALO Cc1ccc(-n2ncc3c2nc[nH+]c3Nc2ccc(N)cc2)cc1 ZINC000006661050 181366813 /nfs/dbraw/zinc/36/68/13/181366813.db2.gz AJZPNFNDSLQAHV-UHFFFAOYSA-N 1 2 316.368 3.450 50 10 DGCALO CC(C)NC(=O)C[N@H+](C)Cc1cc(Cl)c2ccccc2c1O ZINC000009452448 431432908 /nfs/dbraw/zinc/43/29/08/431432908.db2.gz IHJPMBLJCBJONZ-UHFFFAOYSA-N 1 2 320.820 3.155 50 10 DGCALO CC(C)NC(=O)C[N@@H+](C)Cc1cc(Cl)c2ccccc2c1O ZINC000009452448 431432920 /nfs/dbraw/zinc/43/29/20/431432920.db2.gz IHJPMBLJCBJONZ-UHFFFAOYSA-N 1 2 320.820 3.155 50 10 DGCALO Oc1ccccc1[C@@H](c1ccc(Cl)cc1)[NH+]1CCOCC1 ZINC000012998208 431540792 /nfs/dbraw/zinc/54/07/92/431540792.db2.gz LGACAMGKXBAKFO-QGZVFWFLSA-N 1 2 303.789 3.467 50 10 DGCALO COCCn1cc(-c2ccccc2)[nH+]c1Cc1ccc(O)c(O)c1 ZINC000004679415 181135798 /nfs/dbraw/zinc/13/57/98/181135798.db2.gz RSUILOPIEIGLBY-UHFFFAOYSA-N 1 2 324.380 3.199 50 10 DGCALO CC(C)(C)OC(=O)N1CCC(C[NH2+]c2ccc(N)cc2)CC1 ZINC000036075393 182794851 /nfs/dbraw/zinc/79/48/51/182794851.db2.gz JROBTSJMSGLWKV-UHFFFAOYSA-N 1 2 305.422 3.328 50 10 DGCALO C[NH+](C)Cc1c(O)ccc2cc(-c3ccc(F)cc3)c(=O)oc21 ZINC000001236764 431215441 /nfs/dbraw/zinc/21/54/41/431215441.db2.gz YNQQXOMKCPKVEG-UHFFFAOYSA-N 1 2 313.328 3.366 50 10 DGCALO Cc1[nH+]c[nH]c1CSCCNC(=O)Nc1cccc(Cl)c1 ZINC000009356314 431430678 /nfs/dbraw/zinc/43/06/78/431430678.db2.gz PSHUIXQDGKWSLE-UHFFFAOYSA-N 1 2 324.837 3.426 50 10 DGCALO CCc1nc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cs1 ZINC000058251211 431995743 /nfs/dbraw/zinc/99/57/43/431995743.db2.gz WVYKJMLTIVGCTL-UHFFFAOYSA-N 1 2 317.458 3.036 50 10 DGCALO