smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cc(C[N@H+](C)Cc2ncccc2C(=O)[O-])c(C)n1 ZINC000823592412 925706348 /nfs/dbraw/zinc/70/63/48/925706348.db2.gz JGJGTHQTCNFRQF-UHFFFAOYSA-N 0 1 288.351 1.937 50 0 CDAAMN CCn1cc(C[N@@H+](C)Cc2ncccc2C(=O)[O-])c(C)n1 ZINC000823592412 925706352 /nfs/dbraw/zinc/70/63/52/925706352.db2.gz JGJGTHQTCNFRQF-UHFFFAOYSA-N 0 1 288.351 1.937 50 0 CDAAMN Cn1cnc(CNC[C@@](C)(CO)c2ccccc2)c1 ZINC000585083658 930863421 /nfs/dbraw/zinc/86/34/21/930863421.db2.gz XADSVFKWBRLAKP-HNNXBMFYSA-N 0 1 259.353 1.460 50 0 CDAAMN c1cnc(N2CCN(C3CSCCSC3)CC2)cn1 ZINC001506421973 975158568 /nfs/dbraw/zinc/15/85/68/975158568.db2.gz MIURMXDPVZIKNT-UHFFFAOYSA-N 0 1 296.465 1.447 50 0 CDAAMN COc1ccnc(NS(=O)(=O)Cc2ccccc2F)c1 ZINC000095941031 185036474 /nfs/dbraw/zinc/03/64/74/185036474.db2.gz ONOJNBWTPZDQBU-UHFFFAOYSA-N 0 1 296.323 1.593 50 0 CDAAMN COC(=O)C1=C(O)N(C(=O)OC(C)(C)C)CCC1 ZINC000096024996 185066621 /nfs/dbraw/zinc/06/66/21/185066621.db2.gz QGBUILFJIXXYKZ-QMMMGPOBSA-N 0 1 257.286 1.333 50 0 CDAAMN CN(C)CC(=O)NCC1(c2ccncc2)CCCCC1 ZINC000195569865 342628760 /nfs/dbraw/zinc/62/87/60/342628760.db2.gz DXKPKTLNNMCHOT-UHFFFAOYSA-N 0 1 275.396 1.961 50 0 CDAAMN CCc1nc(CN(Cc2cocn2)Cc2cocn2)n[nH]1 ZINC000243893756 361829338 /nfs/dbraw/zinc/82/93/38/361829338.db2.gz ATVSBYPIVLIBPV-UHFFFAOYSA-N 0 1 288.311 1.546 50 0 CDAAMN CCc1nc(CN(CC)C[C@@H](O)c2cccc(O)c2)n[nH]1 ZINC000244763829 361862257 /nfs/dbraw/zinc/86/22/57/361862257.db2.gz OWFBQSQMDDUPAB-CYBMUJFWSA-N 0 1 290.367 1.628 50 0 CDAAMN C[C@@H](C(=O)N1CCCC1)N(C)Cc1n[nH]c2c1CCC2 ZINC000244811730 361864268 /nfs/dbraw/zinc/86/42/68/361864268.db2.gz SKCIUUVOTXDQFY-NSHDSACASA-N 0 1 276.384 1.341 50 0 CDAAMN CC(C)N(C)C(=O)[C@H](C)N1CCC(n2ccnn2)CC1 ZINC000097233208 342205391 /nfs/dbraw/zinc/20/53/91/342205391.db2.gz LSBZWFLESAVUPQ-LBPRGKRZSA-N 0 1 279.388 1.170 50 0 CDAAMN Cc1cc(CN2CCN(C)C[C@H]2CO)ccc1F ZINC000585117054 362045528 /nfs/dbraw/zinc/04/55/28/362045528.db2.gz PXRXUJKRAKHRTN-ZDUSSCGKSA-N 0 1 252.333 1.242 50 0 CDAAMN O=C(NCCc1ccccn1)[C@H]1CCN1C1CCCC1 ZINC000585121546 362052190 /nfs/dbraw/zinc/05/21/90/362052190.db2.gz RWQZPCRVBOCEJQ-OAHLLOKOSA-N 0 1 273.380 1.757 50 0 CDAAMN CN(CCC[C@@H]1CCCO1)CC(=O)Nc1ccn(C)n1 ZINC000252494894 362388593 /nfs/dbraw/zinc/38/85/93/362388593.db2.gz OHOIZBDHGWEJCS-GFCCVEGCSA-N 0 1 280.372 1.250 50 0 CDAAMN C[C@H]1Nc2nc(N)[nH]c(=O)c2N(C(=O)c2ccccc2)[C@H]1C ZINC000253536323 362435067 /nfs/dbraw/zinc/43/50/67/362435067.db2.gz SRBMRRQGJUYQAT-BDAKNGLRSA-N 0 1 299.334 1.614 50 0 CDAAMN Cc1[nH]ccc1C(=O)N1CCN(CC(C)C)[C@@H](CCO)C1 ZINC000584886662 349344600 /nfs/dbraw/zinc/34/46/00/349344600.db2.gz KTPWCUGHDOEFRS-AWEZNQCLSA-N 0 1 293.411 1.488 50 0 CDAAMN NC(=O)[C@H](Cc1ccccc1)Nc1nnc(C2CC2)o1 ZINC000091966720 180293593 /nfs/dbraw/zinc/29/35/93/180293593.db2.gz DBXQEGOLPKDMDS-NSHDSACASA-N 0 1 272.308 1.456 50 0 CDAAMN Cc1nc([C@@H](C)Nc2nnc(C(C)(C)C)o2)n[nH]1 ZINC000091914788 180285746 /nfs/dbraw/zinc/28/57/46/180285746.db2.gz KUPRKENCDLWEON-ZCFIWIBFSA-N 0 1 250.306 1.967 50 0 CDAAMN CN1CCN(C(=O)c2cc(-c3ccccc3)[nH]n2)CCC1=O ZINC000011789468 351064321 /nfs/dbraw/zinc/06/43/21/351064321.db2.gz OVXNYNGBAJRIAX-UHFFFAOYSA-N 0 1 298.346 1.381 50 0 CDAAMN COc1cc(/C=C2/NC(=O)NC2=O)cc(Cl)c1O ZINC000013914720 366086892 /nfs/dbraw/zinc/08/68/92/366086892.db2.gz OZVBOLGDSOHGET-XVNBXDOJSA-N 0 1 268.656 1.235 50 0 CDAAMN CCC[N@H+](CC(=O)[O-])CC(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000038021951 283111898 /nfs/dbraw/zinc/11/18/98/283111898.db2.gz OCAKIQPPVAGRCI-RYUDHWBXSA-N 0 1 270.373 1.288 50 0 CDAAMN CCC[N@@H+](CC(=O)[O-])CC(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000038021951 283111899 /nfs/dbraw/zinc/11/18/99/283111899.db2.gz OCAKIQPPVAGRCI-RYUDHWBXSA-N 0 1 270.373 1.288 50 0 CDAAMN C[C@@H](c1ccsc1)N1CCN(C(=O)CN(C)C)CC1 ZINC000097379047 356107241 /nfs/dbraw/zinc/10/72/41/356107241.db2.gz MFCLFWNXXGYDMO-LBPRGKRZSA-N 0 1 281.425 1.515 50 0 CDAAMN Cc1cc(Br)c2nc(O)cc(=O)n2c1 ZINC000011919384 356284143 /nfs/dbraw/zinc/28/41/43/356284143.db2.gz GDFHXJXNYYMCMC-UHFFFAOYSA-N 0 1 255.071 1.471 50 0 CDAAMN CC(=O)NCCNC(=O)CN1CCC[C@H]1c1cccs1 ZINC000026483242 356694299 /nfs/dbraw/zinc/69/42/99/356694299.db2.gz VXETXLFIGGPGCL-LBPRGKRZSA-N 0 1 295.408 1.137 50 0 CDAAMN COCC(=O)NC[C@@H](C)N1CCc2ccccc2C1 ZINC000025939159 356685599 /nfs/dbraw/zinc/68/55/99/356685599.db2.gz ABILSTNWWBGOOK-GFCCVEGCSA-N 0 1 262.353 1.196 50 0 CDAAMN COc1ccc2nc(CCNC(=O)[C@@H]3CCCO3)[nH]c2c1 ZINC000041305029 357031031 /nfs/dbraw/zinc/03/10/31/357031031.db2.gz VTMOTRAQQRJHIW-ZDUSSCGKSA-N 0 1 289.335 1.409 50 0 CDAAMN O=C(CCn1cccn1)Nc1ccc2[nH]nnc2c1 ZINC000095415627 357293934 /nfs/dbraw/zinc/29/39/34/357293934.db2.gz DLGNDYYDVNUBGI-UHFFFAOYSA-N 0 1 256.269 1.183 50 0 CDAAMN CCSc1nc(CC(=O)N[C@@H](C)c2nnc[nH]2)cs1 ZINC000055282958 357330783 /nfs/dbraw/zinc/33/07/83/357330783.db2.gz WAHGYEZBNRJIRQ-ZETCQYMHSA-N 0 1 297.409 1.793 50 0 CDAAMN CCCN(CCS(C)(=O)=O)[C@@H]1C[C@@H](OCC)C1(C)C ZINC000106931424 283267049 /nfs/dbraw/zinc/26/70/49/283267049.db2.gz SIIXLNPVAHEELN-CHWSQXEVSA-N 0 1 291.457 1.947 50 0 CDAAMN CCOc1ccc(-n2c(=O)[nH]nc2-c2[nH]cnc2C)cc1 ZINC000067834414 357630913 /nfs/dbraw/zinc/63/09/13/357630913.db2.gz YIFBQUWHRYFTSB-UHFFFAOYSA-N 0 1 285.307 1.658 50 0 CDAAMN Cn1ccnc1[C@@H](NCCNc1ccccn1)C1CC1 ZINC000097033764 357919096 /nfs/dbraw/zinc/91/90/96/357919096.db2.gz UPVZYEGPSNKIHK-AWEZNQCLSA-N 0 1 271.368 1.968 50 0 CDAAMN CNC(=O)[C@H]1CCCN(Cc2cn3cc(C)ccc3n2)C1 ZINC000084075724 358224139 /nfs/dbraw/zinc/22/41/39/358224139.db2.gz HBAAEEGJZNUOAT-ZDUSSCGKSA-N 0 1 286.379 1.601 50 0 CDAAMN Fc1cnc2[nH]nc(I)c2c1 ZINC000095919950 358703336 /nfs/dbraw/zinc/70/33/36/358703336.db2.gz HSJHOTUQSLQXLL-UHFFFAOYSA-N 0 1 263.013 1.702 50 0 CDAAMN Cc1cc(CNC(=O)[C@H](c2ccc(F)cc2)N(C)C)n[nH]1 ZINC000095368051 358686985 /nfs/dbraw/zinc/68/69/85/358686985.db2.gz QNODTMNRNICEBU-AWEZNQCLSA-N 0 1 290.342 1.776 50 0 CDAAMN CCc1nc(N)nc(NCCCn2cnnc2)c1C ZINC000095388012 358691378 /nfs/dbraw/zinc/69/13/78/358691378.db2.gz RCBDSTUTLFSAJS-UHFFFAOYSA-N 0 1 261.333 1.023 50 0 CDAAMN CCOc1ccc(CCNC(=O)C[C@H]2COCCN2)cc1 ZINC000097259180 358762461 /nfs/dbraw/zinc/76/24/61/358762461.db2.gz DNNBPCXHRBIAJG-AWEZNQCLSA-N 0 1 292.379 1.123 50 0 CDAAMN COc1cc(CN(C)C[C@H]2COCCO2)cc2c1OCO2 ZINC000097522344 358781638 /nfs/dbraw/zinc/78/16/38/358781638.db2.gz PTODDMSBJRHPEX-LBPRGKRZSA-N 0 1 295.335 1.271 50 0 CDAAMN O=C([O-])c1[nH]c(=O)[nH]c1C[N@@H+]1CCC[C@@H]1c1ccccn1 ZINC000097773025 358797993 /nfs/dbraw/zinc/79/79/93/358797993.db2.gz VLVAKQZWSGVWMB-LLVKDONJSA-N 0 1 288.307 1.133 50 0 CDAAMN O=C([O-])c1[nH]c(=O)[nH]c1C[N@H+]1CCC[C@@H]1c1ccccn1 ZINC000097773025 358797994 /nfs/dbraw/zinc/79/79/94/358797994.db2.gz VLVAKQZWSGVWMB-LLVKDONJSA-N 0 1 288.307 1.133 50 0 CDAAMN O=C(C(=O)N1CC[C@H](N2CCCCC2)C1)c1ccccc1 ZINC000215329310 358884691 /nfs/dbraw/zinc/88/46/91/358884691.db2.gz CSLDARHFLTXCQD-HNNXBMFYSA-N 0 1 286.375 1.956 50 0 CDAAMN Cc1ncc(CN2Cc3ccccc3C[C@H]2C(N)=O)[nH]1 ZINC000216363075 358940243 /nfs/dbraw/zinc/94/02/43/358940243.db2.gz LVBRWXGYRRHJHS-AWEZNQCLSA-N 0 1 270.336 1.130 50 0 CDAAMN CC(C)Nc1ncc(C[N@H+]2CCC[C@H]2C(=O)[O-])cn1 ZINC000218392394 359051904 /nfs/dbraw/zinc/05/19/04/359051904.db2.gz LOMVXEBSMWHOJI-NSHDSACASA-N 0 1 264.329 1.346 50 0 CDAAMN CN1C(=O)[C@H]2CN(Cc3ccc(F)c(Cl)c3)C[C@H]2C1=O ZINC000257179872 359177787 /nfs/dbraw/zinc/17/77/87/359177787.db2.gz JRNHJYNIGDHZDZ-AOOOYVTPSA-N 0 1 296.729 1.526 50 0 CDAAMN CN(C)C(=O)c1n[nH]c(-c2ccccc2N(C)C)n1 ZINC000426422048 359682410 /nfs/dbraw/zinc/68/24/10/359682410.db2.gz VQAXYZVLTCRVIB-UHFFFAOYSA-N 0 1 259.313 1.240 50 0 CDAAMN O=S(=O)(NC1CCN(C2CC2)CC1)c1ccc(F)cc1 ZINC000014102416 366535921 /nfs/dbraw/zinc/53/59/21/366535921.db2.gz ZJXFZJSFWITYBN-UHFFFAOYSA-N 0 1 298.383 1.731 50 0 CDAAMN CCCCOC[C@H](O)CN1CCN(c2ccccn2)CC1 ZINC000033603407 359972366 /nfs/dbraw/zinc/97/23/66/359972366.db2.gz DAKZIHQIWZQYPD-OAHLLOKOSA-N 0 1 293.411 1.381 50 0 CDAAMN CC(=O)NC(C)(C)C(=O)NCc1ccc2nc(C)[nH]c2c1 ZINC000426401658 360665314 /nfs/dbraw/zinc/66/53/14/360665314.db2.gz FLCZNMMXTHALIX-UHFFFAOYSA-N 0 1 288.351 1.402 50 0 CDAAMN O=C(NCCc1c[nH]nn1)[C@@H]1Cc2ccccc2S1 ZINC000426409245 360666051 /nfs/dbraw/zinc/66/60/51/360666051.db2.gz YDKMSWZLRYOHCM-LBPRGKRZSA-N 0 1 274.349 1.180 50 0 CDAAMN O=C(NCCc1cnn[nH]1)[C@@H]1Cc2ccccc2S1 ZINC000426409245 360666052 /nfs/dbraw/zinc/66/60/52/360666052.db2.gz YDKMSWZLRYOHCM-LBPRGKRZSA-N 0 1 274.349 1.180 50 0 CDAAMN Cc1nccn1[C@H](C)CC(=O)NCCSc1cn[nH]n1 ZINC000426497138 360676870 /nfs/dbraw/zinc/67/68/70/360676870.db2.gz ZNRBBJCVMPCHJZ-SECBINFHSA-N 0 1 294.384 1.169 50 0 CDAAMN CC(C)(C)c1cc(CNC(=O)Cn2ccccc2=O)n[nH]1 ZINC000426689871 360696271 /nfs/dbraw/zinc/69/62/71/360696271.db2.gz NSHLAPTVTFGBHX-UHFFFAOYSA-N 0 1 288.351 1.185 50 0 CDAAMN CC(C)Cc1cc(CSc2nnc(CN)n2C)no1 ZINC000426737352 360700788 /nfs/dbraw/zinc/70/07/88/360700788.db2.gz GSCNZSRVSXXFTJ-UHFFFAOYSA-N 0 1 281.385 1.753 50 0 CDAAMN CN(C)[C@H](CNC(=O)[C@H]1CCCO1)c1cccs1 ZINC000036079482 360842136 /nfs/dbraw/zinc/84/21/36/360842136.db2.gz QWPOANHMPNVXFA-GHMZBOCLSA-N 0 1 268.382 1.646 50 0 CDAAMN COc1ccc(-c2nc(C(=O)N(C)C)n[nH]2)cc1OC ZINC000426538377 361000494 /nfs/dbraw/zinc/00/04/94/361000494.db2.gz OBZSVWNBGZBHCN-UHFFFAOYSA-N 0 1 276.296 1.191 50 0 CDAAMN Nc1ccncc1C(=O)N1CCO[C@H]2CCCC[C@@H]21 ZINC000127554875 283681766 /nfs/dbraw/zinc/68/17/66/283681766.db2.gz SXXKBZWDRFXKDD-STQMWFEESA-N 0 1 261.325 1.447 50 0 CDAAMN CN(C)CCNc1c(=O)c(=O)c1NC1CCCCCC1 ZINC000101690626 364035639 /nfs/dbraw/zinc/03/56/39/364035639.db2.gz XUIWUTWTKPTDHY-UHFFFAOYSA-N 0 1 279.384 1.391 50 0 CDAAMN C[C@H](O)[C@@H]1CCN([C@H]2CCN(c3ccccc3)C2=O)C1 ZINC000272578951 365302705 /nfs/dbraw/zinc/30/27/05/365302705.db2.gz NYTFMPULJCINSJ-GUTXKFCHSA-N 0 1 274.364 1.495 50 0 CDAAMN O=C1N(CC2CC2)[C@H](c2cnc[nH]2)NC12CCCC2 ZINC000089761978 366928883 /nfs/dbraw/zinc/92/88/83/366928883.db2.gz BZNWAPZRXDURPA-GFCCVEGCSA-N 0 1 260.341 1.563 50 0 CDAAMN Cc1nc[nH]c1C[N@@H+](CCC(N)=O)CCc1ccccc1 ZINC000299800920 372771547 /nfs/dbraw/zinc/77/15/47/372771547.db2.gz XCZQXZUFNXMXKK-UHFFFAOYSA-N 0 1 286.379 1.638 50 0 CDAAMN Cn1ccc(CN2CCN(c3ccccn3)CC2)cc1=O ZINC000051214172 373792383 /nfs/dbraw/zinc/79/23/83/373792383.db2.gz VCTPZCTWSHUKHI-UHFFFAOYSA-N 0 1 284.363 1.103 50 0 CDAAMN Cc1n[nH]c(C2CC2)c1C(=O)N1CCC[C@H](O)CC1 ZINC000670455677 483033341 /nfs/dbraw/zinc/03/33/41/483033341.db2.gz MDLAWAFTZAOVFZ-NSHDSACASA-N 0 1 263.341 1.583 50 0 CDAAMN Cc1ccc([C@H]2CCCN2CC(=O)N2CCNC2=O)cc1 ZINC000036392928 374559597 /nfs/dbraw/zinc/55/95/97/374559597.db2.gz NZNVQZGOPMEYLS-CQSZACIVSA-N 0 1 287.363 1.684 50 0 CDAAMN O=C(NCCNCc1ccco1)c1ccc(F)cc1 ZINC000002852659 375349512 /nfs/dbraw/zinc/34/95/12/375349512.db2.gz PGGBCEOPSNCCMH-UHFFFAOYSA-N 0 1 262.284 1.938 50 0 CDAAMN CCOC(=O)C1=C(CN2CCC[C@@H](CC)C2)NC(=O)NC1 ZINC000030143111 375560767 /nfs/dbraw/zinc/56/07/67/375560767.db2.gz XJNSOIFGKQSYDB-LLVKDONJSA-N 0 1 295.383 1.238 50 0 CDAAMN C[C@@H]1CCCCN1CC(=O)Nc1ccc(C(N)=O)cc1 ZINC000003583656 375755358 /nfs/dbraw/zinc/75/53/58/375755358.db2.gz YSWABPUDJVXWHA-LLVKDONJSA-N 0 1 275.352 1.598 50 0 CDAAMN O=C([C@H]1CC[C@@H](O)CC1)N1CCC(c2nc[nH]n2)CC1 ZINC000244690973 376023938 /nfs/dbraw/zinc/02/39/38/376023938.db2.gz JAHLRGAPAIGICP-TXEJJXNPSA-N 0 1 278.356 1.062 50 0 CDAAMN COCC[N@H+]1CCN(Cc2ccc(C(=O)[O-])cc2)C[C@@H]1C ZINC000263571938 190069346 /nfs/dbraw/zinc/06/93/46/190069346.db2.gz KCZBRZDRVAHJKE-ZDUSSCGKSA-N 0 1 292.379 1.537 50 0 CDAAMN COCCN1CC[N@H+](Cc2ccc(C(=O)[O-])cc2)C[C@@H]1C ZINC000263571938 190069347 /nfs/dbraw/zinc/06/93/47/190069347.db2.gz KCZBRZDRVAHJKE-ZDUSSCGKSA-N 0 1 292.379 1.537 50 0 CDAAMN COCCN1CC[N@@H+](Cc2ccc(C(=O)[O-])cc2)C[C@@H]1C ZINC000263571938 190069348 /nfs/dbraw/zinc/06/93/48/190069348.db2.gz KCZBRZDRVAHJKE-ZDUSSCGKSA-N 0 1 292.379 1.537 50 0 CDAAMN c1cc([C@H]2NCCc3nc[nH]c32)n(-c2cccnc2)c1 ZINC000067880412 377278795 /nfs/dbraw/zinc/27/87/95/377278795.db2.gz ZWPSTEYHFQUESF-OAHLLOKOSA-N 0 1 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/nfs/dbraw/zinc/34/44/27/358344427.db2.gz BERXWLLLFVNROO-MEJMFZKBSA-N 0 1 274.364 1.871 50 0 CDAAMN Cc1cc(C(=O)NC2CCN(Cc3ccco3)CC2)on1 ZINC000097522621 358782575 /nfs/dbraw/zinc/78/25/75/358782575.db2.gz DHYYBUCJRMOMSD-UHFFFAOYSA-N 0 1 289.335 1.970 50 0 CDAAMN Cc1n[nH]c(C)c1CN(C)Cc1ccc(C(N)=O)cc1 ZINC000097594714 358786811 /nfs/dbraw/zinc/78/68/11/358786811.db2.gz HKKGHPXJHFBFKL-UHFFFAOYSA-N 0 1 272.352 1.757 50 0 CDAAMN Cc1cc(C)n([C@@H]2CCN(Cc3[nH]cnc3C)C2)n1 ZINC000097600998 358787492 /nfs/dbraw/zinc/78/74/92/358787492.db2.gz BYGAGLBVVXUWPS-CYBMUJFWSA-N 0 1 259.357 1.978 50 0 CDAAMN COc1ccc(Cc2c(O)nc3n(c2=O)CCS3)cc1 ZINC000000518956 366494598 /nfs/dbraw/zinc/49/45/98/366494598.db2.gz QDMDTHWVHGRNHE-UHFFFAOYSA-N 0 1 290.344 1.654 50 0 biogenic CDAAMN C[C@H](C(=O)NCc1cnc2cnccn12)N1CCCCC1 ZINC000426383720 360660867 /nfs/dbraw/zinc/66/08/67/360660867.db2.gz CVAHVKAOSGTTKC-GFCCVEGCSA-N 0 1 287.367 1.220 50 0 CDAAMN Cc1nc2ccc(C)cn2c1C(=O)NCCc1c[nH]nn1 ZINC000426387255 360662869 /nfs/dbraw/zinc/66/28/69/360662869.db2.gz JSPXDWAVMJDJFW-UHFFFAOYSA-N 0 1 284.323 1.042 50 0 CDAAMN Cc1nc2ccc(C)cn2c1C(=O)NCCc1cnn[nH]1 ZINC000426387255 360662873 /nfs/dbraw/zinc/66/28/73/360662873.db2.gz JSPXDWAVMJDJFW-UHFFFAOYSA-N 0 1 284.323 1.042 50 0 CDAAMN C[N@@H+](CCn1cccn1)[C@H]1CCc2ccccc2NC1=O ZINC000192019491 361586595 /nfs/dbraw/zinc/58/65/95/361586595.db2.gz HMPUBSHATCMXNG-HNNXBMFYSA-N 0 1 284.363 1.768 50 0 CDAAMN CN(CCn1cccn1)[C@H]1CCc2ccccc2NC1=O ZINC000192019491 361586603 /nfs/dbraw/zinc/58/66/03/361586603.db2.gz HMPUBSHATCMXNG-HNNXBMFYSA-N 0 1 284.363 1.768 50 0 CDAAMN CN(C)CCNc1c(=O)c(=O)c1NC1CCCCC1 ZINC000101700048 364039486 /nfs/dbraw/zinc/03/94/86/364039486.db2.gz ROTKMZUCLVHRIK-UHFFFAOYSA-N 0 1 265.357 1.001 50 0 CDAAMN CCC[C@@H](NC(=O)c1ccc2c(c1)CCO2)c1nn[nH]n1 ZINC000089949683 366980616 /nfs/dbraw/zinc/98/06/16/366980616.db2.gz UNXJAPLDPXARPM-LLVKDONJSA-N 0 1 287.323 1.406 50 0 CDAAMN O=C(c1cc(C2CC2)[nH]n1)N1CCS[C@@H]2COCC[C@@H]21 ZINC000089761986 296169680 /nfs/dbraw/zinc/16/96/80/296169680.db2.gz LWEMOJFIFADPQS-QWHCGFSZSA-N 0 1 293.392 1.634 50 0 CDAAMN Cc1nonc1CC(=O)NCc1cc(C(C)(C)C)[nH]n1 ZINC000299780466 372757290 /nfs/dbraw/zinc/75/72/90/372757290.db2.gz SQBZPGHPVGHXCP-UHFFFAOYSA-N 0 1 277.328 1.258 50 0 CDAAMN CCC1(CC)[C@H](NC(=O)Cc2cc(C)n[nH]2)C[C@@H]1OC ZINC000095423437 374924296 /nfs/dbraw/zinc/92/42/96/374924296.db2.gz YWGYVUFIKVXXDL-OLZOCXBDSA-N 0 1 279.384 1.971 50 0 CDAAMN COC[C@@H](O)CN(CC(=O)Nc1ccc(F)cc1)C(C)C ZINC000095431910 374933044 /nfs/dbraw/zinc/93/30/44/374933044.db2.gz XQNBZMZAQIOUMB-AWEZNQCLSA-N 0 1 298.358 1.482 50 0 CDAAMN C[C@@H](c1ccc(-c2n[nH]c(=O)[n-]2)cc1)[NH+]1CCOCC1 ZINC000426522846 296225355 /nfs/dbraw/zinc/22/53/55/296225355.db2.gz GHMZEVMOAAUWDS-JTQLQIEISA-N 0 1 274.324 1.571 50 0 CDAAMN CC1CCC(NC(=O)CN2C[C@H](C(N)=O)CC[C@H]2C)CC1 ZINC000245833259 376213016 /nfs/dbraw/zinc/21/30/16/376213016.db2.gz BHLLDWWRNAHJDI-CEUNDQEZSA-N 0 1 295.427 1.267 50 0 CDAAMN C[C@H]1CN(C(=O)[C@H]2CSc3ccccc32)CCN1 ZINC000092239670 377949156 /nfs/dbraw/zinc/94/91/56/377949156.db2.gz OWPSIYPOLGRTBT-JQWIXIFHSA-N 0 1 262.378 1.696 50 0 CDAAMN Cn1cc(C[N@H+]2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)[O-])cn1 ZINC000246785345 379657472 /nfs/dbraw/zinc/65/74/72/379657472.db2.gz IDRUALTXRWZJMC-UPJWGTAASA-N 0 1 263.341 1.638 50 0 CDAAMN O=C1NC(=O)C(=Cc2nc3ccccc3[nH]2)C(=O)N1 ZINC000001266505 296355321 /nfs/dbraw/zinc/35/53/21/296355321.db2.gz CYYDUZKXIYOCGP-UHFFFAOYSA-N 0 1 256.221 1.357 50 0 CDAAMN CC[N@H+]1CCC[C@H]1CNC(=O)c1[nH]c(C)c(C(=O)[O-])c1C ZINC000299778191 285287336 /nfs/dbraw/zinc/28/73/36/285287336.db2.gz PUNONMGVNYPJSH-NSHDSACASA-N 0 1 293.367 1.544 50 0 CDAAMN CO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(C(=O)c2ccco2)C1 ZINC000284682243 533541023 /nfs/dbraw/zinc/54/10/23/533541023.db2.gz WSTBMMPIQIWVSG-ZJUUUORDSA-N 0 1 276.296 1.308 50 0 CDAAMN COc1cc(CN2[C@@H](C)CC(O)C[C@@H]2C)sn1 ZINC000521396514 391668315 /nfs/dbraw/zinc/66/83/15/391668315.db2.gz ODRAUKOXYGCVIC-IUCAKERBSA-N 0 1 256.371 1.885 50 0 CDAAMN Cc1cc([C@@H]2CC(=O)NCc3nc4c(C)cccn4c32)n[nH]1 ZINC000067513574 391961899 /nfs/dbraw/zinc/96/18/99/391961899.db2.gz BKZAUAJVRYJQMS-NSHDSACASA-N 0 1 295.346 1.826 50 0 CDAAMN CC(=O)CC(=O)OC(C)(C)C(C)(C)OC(=O)C=C(C)O ZINC000002839310 393207482 /nfs/dbraw/zinc/20/74/82/393207482.db2.gz DYGVOBCLABXAHP-UHFFFAOYSA-N 0 1 286.324 1.588 50 0 CDAAMN CCn1nccc1CNCc1ccc2[nH]c(=O)[nH]c2c1 ZINC000097106916 397605236 /nfs/dbraw/zinc/60/52/36/397605236.db2.gz MPJLWJNVOZELKL-UHFFFAOYSA-N 0 1 271.324 1.362 50 0 CDAAMN [O-][n+]1ccccc1SCc1n[nH]c(-c2ccncc2)n1 ZINC000005764020 170138569 /nfs/dbraw/zinc/13/85/69/170138569.db2.gz WOOFJYIETDGBRN-UHFFFAOYSA-N 0 1 285.332 1.792 50 0 CDAAMN [O-][n+]1ccccc1SCc1nc(-c2ccncc2)n[nH]1 ZINC000005764020 170138570 /nfs/dbraw/zinc/13/85/70/170138570.db2.gz WOOFJYIETDGBRN-UHFFFAOYSA-N 0 1 285.332 1.792 50 0 CDAAMN COc1ccc([C@@H]2NCCc3nc[nH]c32)cc1OC ZINC000008733357 170351852 /nfs/dbraw/zinc/35/18/52/170351852.db2.gz BSQOBDOISMSIDT-ZDUSSCGKSA-N 0 1 259.309 1.662 50 0 biogenic CDAAMN Cc1ccccc1[C@@H](C)NC(=O)C[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000035302583 172116781 /nfs/dbraw/zinc/11/67/81/172116781.db2.gz PDCIPOBHHMJBOX-TZMCWYRMSA-N 0 1 290.363 1.721 50 0 CDAAMN Cc1ccccc1[C@@H](C)NC(=O)C[N@H+]1CCC[C@@H]1C(=O)[O-] ZINC000035302583 172116783 /nfs/dbraw/zinc/11/67/83/172116783.db2.gz PDCIPOBHHMJBOX-TZMCWYRMSA-N 0 1 290.363 1.721 50 0 CDAAMN COc1cccc([C@H]2C[C@H]2C(=O)N2CCNCC2)c1 ZINC000038478368 174142215 /nfs/dbraw/zinc/14/22/15/174142215.db2.gz RYLRSJOYKZNHBE-ZIAGYGMSSA-N 0 1 260.337 1.231 50 0 CDAAMN Cc1nnsc1CN(C)C(=O)c1[nH]nc2ccccc21 ZINC000067973963 175805078 /nfs/dbraw/zinc/80/50/78/175805078.db2.gz LKFMPXNTWAMWQO-UHFFFAOYSA-N 0 1 287.348 1.995 50 0 CDAAMN CC[C@H]1COCCN1CCC(=O)NCc1ccco1 ZINC000077425066 177265970 /nfs/dbraw/zinc/26/59/70/177265970.db2.gz YSVQHDQUJGXGMZ-LBPRGKRZSA-N 0 1 266.341 1.397 50 0 CDAAMN CCc1cc(CN2CCCC[C@@H]2CN2CCOCC2)on1 ZINC000077505894 177275968 /nfs/dbraw/zinc/27/59/68/177275968.db2.gz MNOXXMKHFMTFEC-OAHLLOKOSA-N 0 1 293.411 1.924 50 0 CDAAMN C([C@@H]1CCCCO1)N1CCN([C@@H]2CCSC2)CC1 ZINC000097014612 275396682 /nfs/dbraw/zinc/39/66/82/275396682.db2.gz JCZCSGBMCFDWEO-KGLIPLIRSA-N 0 1 270.442 1.679 50 0 CDAAMN COC(=O)c1cc2[nH]nc(Br)c2cn1 ZINC000080443075 277153443 /nfs/dbraw/zinc/15/34/43/277153443.db2.gz XZSUDVUYGWWCGL-UHFFFAOYSA-N 0 1 256.059 1.507 50 0 CDAAMN C[C@@H]1c2ccccc2O[C@@H]1C(=O)N1CCNC[C@H]1C ZINC000124910218 278108985 /nfs/dbraw/zinc/10/89/85/278108985.db2.gz ICOMDHXXJVIDRB-GYSYKLTISA-N 0 1 260.337 1.371 50 0 CDAAMN COc1ccc2c(c1)OC[C@]1(C(=O)[O-])C[N@H+](C)C[C@H]21 ZINC000095384643 295268948 /nfs/dbraw/zinc/26/89/48/295268948.db2.gz DOFQITBUYGQVGX-BXUZGUMPSA-N 0 1 263.293 1.188 50 0 CDAAMN CCn1ccc2c1cccc2C[N@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000534577737 328310747 /nfs/dbraw/zinc/31/07/47/328310747.db2.gz BMCOVMLYIKIIJD-OAHLLOKOSA-N 0 1 288.347 1.947 50 0 CDAAMN Cc1nnc(C[NH+]2CCC(CCC(=O)[O-])CC2)s1 ZINC000534578547 328310995 /nfs/dbraw/zinc/31/09/95/328310995.db2.gz ZNXBITFCAKTGGJ-UHFFFAOYSA-N 0 1 269.370 1.923 50 0 CDAAMN Cc1nn(C[C@H](C)[N@@H+]2C[C@H]3[C@H](C(=O)[O-])[C@H]3C2)c(C)c1Cl ZINC000534589081 328317308 /nfs/dbraw/zinc/31/73/08/328317308.db2.gz NTGLCPDFUKEKRH-CWPPHPDTSA-N 0 1 297.786 1.804 50 0 CDAAMN C[C@]1(C(=O)[O-])CCCC[N@H+]1CCCn1cccn1 ZINC000534631756 328331823 /nfs/dbraw/zinc/33/18/23/328331823.db2.gz UXAWGRONGPULEL-CYBMUJFWSA-N 0 1 251.330 1.602 50 0 CDAAMN CC(C)C[N@@H+](Cc1cnc(N(C)CC(=O)[O-])nc1)C1CC1 ZINC000534650527 328336921 /nfs/dbraw/zinc/33/69/21/328336921.db2.gz RENSVEYTESAYCL-UHFFFAOYSA-N 0 1 292.383 1.618 50 0 CDAAMN Cc1cccc2oc(CN[C@@H](C)CN3CCOCC3)nc21 ZINC000534676874 328352001 /nfs/dbraw/zinc/35/20/01/328352001.db2.gz WPXZFFMLIWWTAK-ZDUSSCGKSA-N 0 1 289.379 1.947 50 0 CDAAMN Cc1n[nH]c(C)c1CNCc1ccc(-n2cccn2)nc1 ZINC000097159285 567905175 /nfs/dbraw/zinc/90/51/75/567905175.db2.gz IOUUVFAMCIYNGX-UHFFFAOYSA-N 0 1 282.351 1.897 50 0 CDAAMN CC(C)C1=NO[C@@H](C(=O)NCc2ccc3nc[nH]c3c2)C1 ZINC000952970261 613984408 /nfs/dbraw/zinc/98/44/08/613984408.db2.gz SDRFIHWBXNOADP-CQSZACIVSA-N 0 1 286.335 1.980 50 0 CDAAMN CN(C)Cc1nnc(NCc2noc(C3CCCC3)n2)o1 ZINC001772700260 1159436141 /nfs/dbraw/zinc/43/61/41/1159436141.db2.gz BDNDLQOHYROMDC-UHFFFAOYSA-N 0 1 292.343 1.784 50 0 CDAAMN Cc1cc(C(=O)NCCSc2cn[nH]n2)c(C)n1C ZINC001704352620 1177697043 /nfs/dbraw/zinc/69/70/43/1177697043.db2.gz AZNGOYGYOKUPQP-UHFFFAOYSA-N 0 1 279.369 1.282 50 0 CDAAMN Cc1[nH]ncc1CN(C)C(=O)c1cnc(N(C)C)nc1C ZINC000952985025 755242940 /nfs/dbraw/zinc/24/29/40/755242940.db2.gz AGMMFGBISUJAIO-UHFFFAOYSA-N 0 1 288.355 1.155 50 0 CDAAMN O=S1(=O)CC[C@H](NCc2ccccc2C(F)(F)F)C1 ZINC000019899711 755699598 /nfs/dbraw/zinc/69/95/98/755699598.db2.gz WIPXKGCPOJGKFB-JTQLQIEISA-N 0 1 293.310 1.982 50 0 CDAAMN c1nc2c(ncnc2N2CCC(Oc3cccnc3)CC2)[nH]1 ZINC000032580839 758825227 /nfs/dbraw/zinc/82/52/27/758825227.db2.gz JWIAIBDROZJCFJ-UHFFFAOYSA-N 0 1 296.334 1.796 50 0 CDAAMN CCC(=O)N1CC(N(Cc2ccncc2)CC2CC2)C1 ZINC000581776282 899628336 /nfs/dbraw/zinc/62/83/36/899628336.db2.gz OJEKBNYRVHQFTH-UHFFFAOYSA-N 0 1 273.380 1.914 50 0 CDAAMN O=C([O-])c1cccc(C[NH+]2CC(c3ccccn3)C2)n1 ZINC000534590697 922710549 /nfs/dbraw/zinc/71/05/49/922710549.db2.gz RFKRNLKGSLGAQT-UHFFFAOYSA-N 0 1 269.304 1.774 50 0 CDAAMN CCCN1CCC[C@H](NC(=O)c2cnc(N)s2)C1 ZINC000822922724 925656425 /nfs/dbraw/zinc/65/64/25/925656425.db2.gz MUIHZJNGWCMXCN-VIFPVBQESA-N 0 1 268.386 1.330 50 0 CDAAMN CCc1nc(S(=O)(=O)NCc2cc(C3CC3)[nH]n2)c[nH]1 ZINC000823484547 925699216 /nfs/dbraw/zinc/69/92/16/925699216.db2.gz VBRVCMGMXQKZDP-UHFFFAOYSA-N 0 1 295.368 1.051 50 0 CDAAMN CNC(=O)C[C@@H]1CCN(Cc2ccc(Cl)o2)C1 ZINC000823820869 925731931 /nfs/dbraw/zinc/73/19/31/925731931.db2.gz CBADEUFNYOHQAS-VIFPVBQESA-N 0 1 256.733 1.891 50 0 CDAAMN COc1ccccc1Cc1nc(CCn2cccn2)n[nH]1 ZINC000824821852 925837097 /nfs/dbraw/zinc/83/70/97/925837097.db2.gz IQPVKUMNNWSQKR-UHFFFAOYSA-N 0 1 283.335 1.843 50 0 CDAAMN COc1ccccc1Cc1n[nH]c(CCn2cccn2)n1 ZINC000824821852 925837104 /nfs/dbraw/zinc/83/71/04/925837104.db2.gz IQPVKUMNNWSQKR-UHFFFAOYSA-N 0 1 283.335 1.843 50 0 CDAAMN CC[N@@H+](Cc1ccc(CC(=O)[O-])cc1)[C@H](C)CCO ZINC001529133901 968988003 /nfs/dbraw/zinc/98/80/03/968988003.db2.gz MTNGPOMPJVAENC-GFCCVEGCSA-N 0 1 265.353 1.907 50 0 CDAAMN CN(C)C(=O)c1cccc(N2CCC(c3ccn[nH]3)CC2)n1 ZINC001506399805 975149295 /nfs/dbraw/zinc/14/92/95/975149295.db2.gz JBSWDEYZOBMFMQ-UHFFFAOYSA-N 0 1 299.378 1.891 50 0 CDAAMN C[C@@H](O)c1nc2ccc(NC(=O)c3cncn3C)cc2[nH]1 ZINC001506415940 975156193 /nfs/dbraw/zinc/15/61/93/975156193.db2.gz BTLJEAIZHSVLLF-MRVPVSSYSA-N 0 1 285.307 1.602 50 0 CDAAMN CCS(=O)(=O)N1CC[C@H](C)N(Cc2ccccc2)CC1 ZINC000098014184 230390911 /nfs/dbraw/zinc/39/09/11/230390911.db2.gz IOCLUNDYWLGUSC-AWEZNQCLSA-N 0 1 296.436 1.933 50 0 CDAAMN Cc1ccc(=O)n(CCN(C)Cc2ccc(F)cc2)n1 ZINC000187397288 342090267 /nfs/dbraw/zinc/09/02/67/342090267.db2.gz DNENJKTWECTZTE-UHFFFAOYSA-N 0 1 275.327 1.823 50 0 CDAAMN CC[C@H](NC(=O)c1ccc2[nH]nnc2c1)c1ncnn1CC ZINC000244811686 361865240 /nfs/dbraw/zinc/86/52/40/361865240.db2.gz SJJBMHAEXYSNEQ-JTQLQIEISA-N 0 1 299.338 1.450 50 0 CDAAMN O=C(NCCSCC1CC1)[C@@H]1Cc2ccccc2CN1 ZINC000097228764 342204791 /nfs/dbraw/zinc/20/47/91/342204791.db2.gz QCCWSCVCOIQACM-HNNXBMFYSA-N 0 1 290.432 1.960 50 0 CDAAMN CCc1nn(C)cc1CN1CCC[C@H](N2CCCC2=O)C1 ZINC000097033937 185156681 /nfs/dbraw/zinc/15/66/81/185156681.db2.gz IUZXHVJNMROAIB-AWEZNQCLSA-N 0 1 290.411 1.569 50 0 CDAAMN O=C(Cc1[nH]nc2ccccc21)NCc1noc(C2CC2)n1 ZINC000535016656 282221393 /nfs/dbraw/zinc/22/13/93/282221393.db2.gz PWWWWJRDFFFAAC-UHFFFAOYSA-N 0 1 297.318 1.682 50 0 CDAAMN CC[C@@H](C(=O)[O-])[N@H+]1CCC[C@H](CNC(=O)C(C)(C)C)C1 ZINC000191417563 362432723 /nfs/dbraw/zinc/43/27/23/362432723.db2.gz JDVDHKZKFUBYIH-NEPJUHHUSA-N 0 1 284.400 1.724 50 0 CDAAMN CN(Cc1ccc2nonc2c1)C(=O)[C@@H]1CCCCN1C ZINC000097088022 185526781 /nfs/dbraw/zinc/52/67/81/185526781.db2.gz OAJMBSXTMFSNFF-AWEZNQCLSA-N 0 1 288.351 1.666 50 0 CDAAMN CCCC12CN3CC(C)(CN(C1)C31CCN(C)CC1)C2=O ZINC000019331103 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278.312 1.755 50 0 CDAAMN CC[NH+]1CCN(C(=O)c2ccccc2C(=O)[O-])CC1 ZINC000000286239 355900776 /nfs/dbraw/zinc/90/07/76/355900776.db2.gz LCWMPJVMVSBYHG-UHFFFAOYSA-N 0 1 262.309 1.163 50 0 CDAAMN O=C([O-])C[C@H]([NH2+]Cc1ccco1)C(=O)NCc1ccco1 ZINC000002254156 355965173 /nfs/dbraw/zinc/96/51/73/355965173.db2.gz ALTXITLQGGFMQY-LBPRGKRZSA-N 0 1 292.291 1.122 50 0 CDAAMN COc1cccc([C@]2(O)CC[S@](=O)C[C@@H]2CN(C)C)c1 ZINC000004466995 356031873 /nfs/dbraw/zinc/03/18/73/356031873.db2.gz SMRSCUYCLLYTCF-XBHMSOGKSA-N 0 1 297.420 1.213 50 0 CDAAMN COc1cc(OC)cc([C@@H]2NCCc3nc[nH]c32)c1 ZINC000012243710 356291754 /nfs/dbraw/zinc/29/17/54/356291754.db2.gz GKPQGYHEHZJQHQ-ZDUSSCGKSA-N 0 1 259.309 1.662 50 0 biogenic CDAAMN CCc1cc(=O)oc2cc(C)cc(OCc3nn[nH]n3)c12 ZINC000013115594 356337617 /nfs/dbraw/zinc/33/76/17/356337617.db2.gz HIHQVZHVAGTQBZ-UHFFFAOYSA-N 0 1 286.291 1.756 50 0 CDAAMN c1n[nH]cc1CCCN1CCN(Cc2ccccn2)CC1 ZINC000019838611 356508875 /nfs/dbraw/zinc/50/88/75/356508875.db2.gz 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/nfs/dbraw/zinc/89/34/62/358893462.db2.gz ZORNBSFAJPKDHT-GFCCVEGCSA-N 0 1 278.400 1.499 50 0 CDAAMN COc1ccc(F)c(C(=O)NCc2n[nH]c(C)n2)c1F ZINC000216302574 358936475 /nfs/dbraw/zinc/93/64/75/358936475.db2.gz YPKUQANPIIJDHS-UHFFFAOYSA-N 0 1 282.250 1.330 50 0 CDAAMN COCCN1CCN(Cc2cc(C(C)(C)C)n[nH]2)CC1 ZINC000216437642 358944684 /nfs/dbraw/zinc/94/46/84/358944684.db2.gz SCUJNHCWRUNQEH-UHFFFAOYSA-N 0 1 280.416 1.471 50 0 CDAAMN CC[C@H](C)[C@@H](C(=O)N(C)Cc1nn[nH]n1)c1ccccc1 ZINC000095274629 359066486 /nfs/dbraw/zinc/06/64/86/359066486.db2.gz DRJSVOYXPJAFSG-SMDDNHRTSA-N 0 1 287.367 1.988 50 0 CDAAMN O=C([O-])C[C@@H]([NH2+]Cc1ccco1)C(=O)Nc1ccccc1 ZINC000000236761 359359327 /nfs/dbraw/zinc/35/93/27/359359327.db2.gz RRFRFUHARDEOSH-CYBMUJFWSA-N 0 1 288.303 1.851 50 0 CDAAMN CC(=O)N1CCC(NC(=O)c2n[nH]c3ccccc32)CC1 ZINC000034220795 359759385 /nfs/dbraw/zinc/75/93/85/359759385.db2.gz NADYBSKEJNTOBR-UHFFFAOYSA-N 0 1 286.335 1.304 50 0 CDAAMN Cc1cnc(C)n1[C@@H]1CCN(C(=O)c2cn(C)nc2C)C1 ZINC000409421106 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/nfs/dbraw/zinc/16/82/43/361168243.db2.gz FTRHOVFPOKCKAD-HOTGVXAUSA-N 0 1 298.390 1.964 50 0 CDAAMN NC(=O)[C@H](c1ccccc1)N1CCC[C@H]1Cn1cccn1 ZINC000247778755 361178549 /nfs/dbraw/zinc/17/85/49/361178549.db2.gz ZKVXTKYHODRKHU-GJZGRUSLSA-N 0 1 284.363 1.574 50 0 CDAAMN C[C@@H]1CN(C[C@H](O)COC2CCCCC2)C[C@H](C)O1 ZINC000012414141 361229891 /nfs/dbraw/zinc/22/98/91/361229891.db2.gz WRNHQEHAJUBKFK-MJBXVCDLSA-N 0 1 271.401 1.806 50 0 CDAAMN C[C@H](C(=O)NCc1ccc(-c2ncon2)cc1)N(C)C ZINC000426641337 361330483 /nfs/dbraw/zinc/33/04/83/361330483.db2.gz GLLHQWUSTVVZPK-SNVBAGLBSA-N 0 1 274.324 1.303 50 0 CDAAMN O=C([C@@H]1CC=CCC1)N1CCN([C@@H]2CCC[C@H]2O)CC1 ZINC000252506458 367653605 /nfs/dbraw/zinc/65/36/05/367653605.db2.gz SZMNVPYDQGFHHK-RBSFLKMASA-N 0 1 278.396 1.400 50 0 CDAAMN CCOc1cc2c(cc1C[N@@H+](C)CC(=O)[O-])O[C@H](C)C2 ZINC000086725826 372774419 /nfs/dbraw/zinc/77/44/19/372774419.db2.gz PRICYEPTSYTTMV-SNVBAGLBSA-N 0 1 279.336 1.925 50 0 CDAAMN OC[C@@H]1CN(Cc2ccncc2F)C[C@H]1c1ccncc1 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ZINC000095482017 374972847 /nfs/dbraw/zinc/97/28/47/374972847.db2.gz IUIPCYMFVUZOPX-UHFFFAOYSA-N 0 1 266.301 1.352 50 0 CDAAMN C[C@@H](NC(=O)CN1CCC(C(N)=O)CC1)c1ccccc1 ZINC000002643576 375284797 /nfs/dbraw/zinc/28/47/97/375284797.db2.gz WRXDFCYUNTUIRM-GFCCVEGCSA-N 0 1 289.379 1.061 50 0 CDAAMN CN(C[C@@H]1CCCN1C)S(=O)(=O)N1CCCCCC1 ZINC000420767205 376387368 /nfs/dbraw/zinc/38/73/68/376387368.db2.gz NBFDRAQTDJXVJY-ZDUSSCGKSA-N 0 1 289.445 1.133 50 0 CDAAMN Cc1cc(C)n(C[C@@H](C)Nc2ncnc3c2CCNC3)n1 ZINC000067804290 377240581 /nfs/dbraw/zinc/24/05/81/377240581.db2.gz XMVWBYRSJRTATP-LLVKDONJSA-N 0 1 286.383 1.436 50 0 CDAAMN O=C1NC(=S)N=C2OC[C@H]3COc4ccccc4[C@@H]3C12 ZINC000009058817 285195251 /nfs/dbraw/zinc/19/52/51/285195251.db2.gz RYQXQUCPANUNJV-GMSGAONNSA-N 0 1 288.328 1.965 50 0 biogenic CDAAMN CO[C@@H](C)C(=O)NCCc1nnc(-c2ccccc2)[nH]1 ZINC000097143699 390799532 /nfs/dbraw/zinc/79/95/32/390799532.db2.gz CGKUYHRZJUGEJG-JTQLQIEISA-N 0 1 274.324 1.165 50 0 CDAAMN Cc1ccc(C(=O)Nc2nn3c(nc(C)cc3=O)[nH]2)cc1 ZINC000008613514 391961905 /nfs/dbraw/zinc/96/19/05/391961905.db2.gz BSPZXAWAYLMYKI-UHFFFAOYSA-N 0 1 283.291 1.699 50 0 CDAAMN CO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(c2ncnc3[nH]ccc32)C1 ZINC000284661552 393194023 /nfs/dbraw/zinc/19/40/23/393194023.db2.gz XVPZVJPJCMGWDQ-KOLCDFICSA-N 0 1 299.338 1.351 50 0 CDAAMN Cc1nnc(CN2CCC[C@@H]2[C@@H]2CCC[C@@H]2O)s1 ZINC000660691096 413376646 /nfs/dbraw/zinc/37/66/46/413376646.db2.gz FWPVOWQPAXHOME-TUAOUCFPSA-N 0 1 267.398 1.972 50 0 CDAAMN COc1cc2c(cc1OC)C[N@@H+](CC(=O)[O-])CC2 ZINC000004866171 170032789 /nfs/dbraw/zinc/03/27/89/170032789.db2.gz KOKCWVXXMLKNQC-UHFFFAOYSA-N 0 1 251.282 1.147 50 0 biogenic CDAAMN COc1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)cc1 ZINC000006975189 170260000 /nfs/dbraw/zinc/26/00/00/170260000.db2.gz NJHUHSPHJNFTCY-UHFFFAOYSA-N 0 1 295.364 1.846 50 0 CDAAMN COc1ccc(S(=O)(=O)[C@H](CN)c2cccnc2)cc1 ZINC000008031101 170315345 /nfs/dbraw/zinc/31/53/45/170315345.db2.gz KDESKLSRXACSPO-CQSZACIVSA-N 0 1 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283.251 1.707 50 0 CDAAMN CCC[C@H](NC(=O)Cc1ccccc1OC)c1nn[nH]n1 ZINC000089949598 366980112 /nfs/dbraw/zinc/98/01/12/366980112.db2.gz VRXWBSCDYYKGAX-NSHDSACASA-N 0 1 289.339 1.408 50 0 CDAAMN Cc1cnc(C)n1CCNC(=O)c1nn(C)c2ccccc21 ZINC000575555004 369130869 /nfs/dbraw/zinc/13/08/69/369130869.db2.gz JGXUJIRIXPJALJ-UHFFFAOYSA-N 0 1 297.362 1.817 50 0 CDAAMN Cc1noc([C@@H](C)NS(=O)(=O)c2c(C)noc2C)n1 ZINC000330779759 203224443 /nfs/dbraw/zinc/22/44/43/203224443.db2.gz MUDBJALZQHCULR-ZCFIWIBFSA-N 0 1 286.313 1.022 50 0 CDAAMN Cc1ccc(CC(=O)Nc2nc(SCCO)n[nH]2)cc1 ZINC000120763226 372775573 /nfs/dbraw/zinc/77/55/73/372775573.db2.gz CJSBBLLWNDZTTK-UHFFFAOYSA-N 0 1 292.364 1.379 50 0 CDAAMN CCOc1cccc(CNc2n[nH]c(N(C)C)n2)c1 ZINC000253429662 373734798 /nfs/dbraw/zinc/73/47/98/373734798.db2.gz OEXQSEHSELKHRM-UHFFFAOYSA-N 0 1 261.329 1.882 50 0 CDAAMN CS[C@@H]1CC[C@@H](N(C)CCS(C)(=O)=O)C1 ZINC000110641741 374174804 /nfs/dbraw/zinc/17/48/04/374174804.db2.gz BGHRXVUIZYPYNM-NXEZZACHSA-N 0 1 251.417 1.247 50 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CDAAMN COCc1nc(-c2ccc(NC3=CC(=O)NC3)cc2)n[nH]1 ZINC000524734648 256784589 /nfs/dbraw/zinc/78/45/89/256784589.db2.gz XZJMJBHEVMWUKL-UHFFFAOYSA-N 0 1 285.307 1.044 50 0 CDAAMN COc1ccc(C(=O)N2CCN3CCC2CC3)c(OC)c1 ZINC000019884533 391106697 /nfs/dbraw/zinc/10/66/97/391106697.db2.gz IJQWTGLXTODXEQ-UHFFFAOYSA-N 0 1 290.363 1.624 50 0 CDAAMN CO[C@@H]1C[C@@H](c2nnc[nH]2)N(c2nc3ccccc3o2)C1 ZINC000284458225 393191973 /nfs/dbraw/zinc/19/19/73/393191973.db2.gz DNURCRYKPIXETN-KOLCDFICSA-N 0 1 285.307 1.912 50 0 CDAAMN CCCCNC(=O)Nc1n[nH]c2nc(C)cc(C)c12 ZINC000101063498 397762699 /nfs/dbraw/zinc/76/26/99/397762699.db2.gz DFUUMKKZPFPZFW-JTQLQIEISA-N 0 1 261.329 1.848 50 0 CDAAMN Cc1nc([C@H](C)NC(=O)c2ccc(-c3nc[nH]n3)cc2)n[nH]1 ZINC000343371603 152143782 /nfs/dbraw/zinc/14/37/82/152143782.db2.gz VTAISRGDWMAORO-QMMMGPOBSA-N 0 1 297.322 1.389 50 0 CDAAMN CN1CCC[C@H]1C(=O)NCCCOC1CCCC1 ZINC000354290523 156369812 /nfs/dbraw/zinc/36/98/12/156369812.db2.gz AVKUFCBDZMYKLP-ZDUSSCGKSA-N 0 1 254.374 1.546 50 0 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0 CDAAMN COc1ccccc1OC1CN(C(=O)c2cc(C)[nH]n2)C1 ZINC000071764621 176261662 /nfs/dbraw/zinc/26/16/62/176261662.db2.gz MSVVABWWPFBBMG-UHFFFAOYSA-N 0 1 287.319 1.630 50 0 CDAAMN C[C@H]1CCCN(c2nc3[nH]cnc(=O)c3s2)C1 ZINC000021775174 299853587 /nfs/dbraw/zinc/85/35/87/299853587.db2.gz YGZJEYMCWNFTAT-ZETCQYMHSA-N 0 1 250.327 1.616 50 0 CDAAMN CCc1ccc(/C=C2\C(=O)NC(=O)N2C(C)=O)cc1 ZINC000000084190 276664751 /nfs/dbraw/zinc/66/47/51/276664751.db2.gz IMDSRGDXQFPTIH-XYOKQWHBSA-N 0 1 258.277 1.688 50 0 CDAAMN O=C(N[C@H]1COC[C@@H]1N1CCCCC1)C1CCCC1 ZINC000534589086 328317228 /nfs/dbraw/zinc/31/72/28/328317228.db2.gz WAHPNPKRELNDJG-KBPBESRZSA-N 0 1 266.385 1.546 50 0 CDAAMN CC(C)(C)[N@H+]1CC[C@H](CNC(=O)CCC(=O)[O-])C1 ZINC000534644849 328330316 /nfs/dbraw/zinc/33/03/16/328330316.db2.gz ZONUFVZVRUJOEE-SNVBAGLBSA-N 0 1 256.346 1.088 50 0 CDAAMN CCCc1nc(=NC[C@H]2CC[N@H+](CCC)C2)[n-]o1 ZINC000534655485 328339763 /nfs/dbraw/zinc/33/97/63/328339763.db2.gz ABTMMIFTYVREIB-LLVKDONJSA-N 0 1 252.362 1.588 50 0 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373815981 /nfs/dbraw/zinc/81/59/81/373815981.db2.gz CWRKJSFKCJZDCW-UHFFFAOYSA-N 0 1 276.380 1.410 50 0 CDAAMN CCCOC(=O)Cc1c(O)c2ccccc2n(C)c1=O ZINC000100750481 374159085 /nfs/dbraw/zinc/15/90/85/374159085.db2.gz CBKIPSBSCTYYOT-UHFFFAOYSA-N 0 1 275.304 1.740 50 0 biogenic CDAAMN CCOC(=O)Cc1c(O)c2ccccc2n(C)c1=O ZINC000100750709 374159150 /nfs/dbraw/zinc/15/91/50/374159150.db2.gz ZHXOJBOPFLKMCZ-UHFFFAOYSA-N 0 1 261.277 1.350 50 0 biogenic CDAAMN c1ncc(CN(Cc2ccccn2)C[C@@H]2CCCO2)[nH]1 ZINC000055119453 374216837 /nfs/dbraw/zinc/21/68/37/374216837.db2.gz BHMZQFAODSRDIT-HNNXBMFYSA-N 0 1 272.352 1.986 50 0 CDAAMN Cc1n[nH]c(C2CC2)c1C(=O)N1CCC[C@@H](O)CC1 ZINC000670455676 483033432 /nfs/dbraw/zinc/03/34/32/483033432.db2.gz MDLAWAFTZAOVFZ-LLVKDONJSA-N 0 1 263.341 1.583 50 0 CDAAMN CCCCNC(=O)[C@@H]1CC[C@H](C)[N@@H+](CCCC(=O)[O-])C1 ZINC000116374777 374466927 /nfs/dbraw/zinc/46/69/27/374466927.db2.gz NYFNHCDMIIZAFO-QWHCGFSZSA-N 0 1 284.400 1.868 50 0 CDAAMN C[C@@H](C(=O)NCc1cc(C(C)(C)C)[nH]n1)N1CCCC1=O ZINC000019595293 374758908 /nfs/dbraw/zinc/75/89/08/374758908.db2.gz UKQFBBBWYXMQQF-JTQLQIEISA-N 0 1 292.383 1.334 50 0 CDAAMN CN(Cc1ccc2nsnc2c1)C(=O)c1ccn[nH]1 ZINC000019799721 374793877 /nfs/dbraw/zinc/79/38/77/374793877.db2.gz FRQIXJKVNLDKNF-UHFFFAOYSA-N 0 1 273.321 1.687 50 0 CDAAMN C[C@@H](NC(=O)c1[nH]nc2c1CCC2)c1nnc2ccccn21 ZINC000095474095 374967202 /nfs/dbraw/zinc/96/72/02/374967202.db2.gz OHZNXKUGRVIXLR-SECBINFHSA-N 0 1 296.334 1.432 50 0 CDAAMN CCNC(=O)CN1CCC(O)(Cc2cccc(C)c2)CC1 ZINC000280636637 375008954 /nfs/dbraw/zinc/00/89/54/375008954.db2.gz XVGCTQMVBKPGLN-UHFFFAOYSA-N 0 1 290.407 1.501 50 0 CDAAMN COCCCn1c(=O)c2cc(F)ccc2[nH]c1=S ZINC000003043399 375518235 /nfs/dbraw/zinc/51/82/35/375518235.db2.gz ZDJRCAVPLHVEFT-UHFFFAOYSA-N 0 1 268.313 1.861 50 0 CDAAMN CCOC(=O)C1=C(CN2CCC[C@H](CC)C2)NC(=O)NC1 ZINC000030143113 375560957 /nfs/dbraw/zinc/56/09/57/375560957.db2.gz XJNSOIFGKQSYDB-NSHDSACASA-N 0 1 295.383 1.238 50 0 CDAAMN CC1(C)CC([N-]C(=O)C(F)(F)F)CC(C)(C)[NH2+]1 ZINC000004672846 390154745 /nfs/dbraw/zinc/15/47/45/390154745.db2.gz KHSBEFUAAXINMS-UHFFFAOYSA-N 0 1 252.280 1.974 50 0 CDAAMN C[N@H+]1CCN(c2cc(C(F)(F)F)ccn2)C[C@@H]1C(=O)[O-] ZINC000067805250 390575417 /nfs/dbraw/zinc/57/54/17/390575417.db2.gz UELHISNISCIXFX-SECBINFHSA-N 0 1 289.257 1.305 50 0 CDAAMN CCCNC(=O)[C@@H](C)Sc1nc(-c2ccccn2)n[nH]1 ZINC000096409171 393181507 /nfs/dbraw/zinc/18/15/07/393181507.db2.gz LLDKJHNBVRWDMA-SECBINFHSA-N 0 1 291.380 1.874 50 0 CDAAMN CC(=O)N1CC[C@](N)(C(=O)Nc2cnc3ccccc3c2)C1 ZINC000649284471 393318904 /nfs/dbraw/zinc/31/89/04/393318904.db2.gz AIUDWVMOQPLNJP-MRXNPFEDSA-N 0 1 298.346 1.123 50 0 CDAAMN CS[C@H]1CCC[C@@H]1[N@@H+](C)Cc1cc(=O)n2[n-]ccc2n1 ZINC000101378897 397790752 /nfs/dbraw/zinc/79/07/52/397790752.db2.gz WXYXYINOLNBEIT-RYUDHWBXSA-N 0 1 292.408 1.739 50 0 CDAAMN CCOCC[N@H+]1C[C@@H]2c3ccccc3OC[C@]2(C(=O)[O-])C1 ZINC000095524357 286091812 /nfs/dbraw/zinc/09/18/12/286091812.db2.gz 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304067836 /nfs/dbraw/zinc/06/78/36/304067836.db2.gz CNGFWAJCNVXAEU-OAHLLOKOSA-N 0 1 280.368 1.328 50 0 CDAAMN O=C([O-])CNC(=O)[C@H]1CCCC[N@@H+]1Cc1ccc(F)cc1 ZINC000238190088 304068954 /nfs/dbraw/zinc/06/89/54/304068954.db2.gz HOHCQZJTHCWRBH-CYBMUJFWSA-N 0 1 294.326 1.381 50 0 CDAAMN O=C([O-])CNC(=O)[C@H]1CCCC[N@H+]1Cc1ccc(F)cc1 ZINC000238190088 304068955 /nfs/dbraw/zinc/06/89/55/304068955.db2.gz HOHCQZJTHCWRBH-CYBMUJFWSA-N 0 1 294.326 1.381 50 0 CDAAMN COc1ccccc1OC1CN(C(=O)CN2CCCC2)C1 ZINC000082098550 358147154 /nfs/dbraw/zinc/14/71/54/358147154.db2.gz IWPAGENFWMUAJN-UHFFFAOYSA-N 0 1 290.363 1.381 50 0 CDAAMN O=C(C(=O)N1CCNCC1)c1cccc(Br)c1 ZINC000084718985 358243822 /nfs/dbraw/zinc/24/38/22/358243822.db2.gz PHDLOPXCECWVIB-UHFFFAOYSA-N 0 1 297.152 1.064 50 0 CDAAMN C[C@@H]1CN(C)CCN1C(=O)/C=C\c1nccs1 ZINC000098055875 358344299 /nfs/dbraw/zinc/34/42/99/358344299.db2.gz YKZFLZQIXRUOKJ-UMBAGQNISA-N 0 1 251.355 1.319 50 0 CDAAMN CC(=O)NC[C@@H](c1ccc2c(c1)OCO2)N(C)C ZINC000012195987 358552614 /nfs/dbraw/zinc/55/26/14/358552614.db2.gz DAQBJSNYZMYKAR-NSHDSACASA-N 0 1 250.298 1.154 50 0 biogenic CDAAMN Cc1cc(C)n([C@H]2CCN(Cc3[nH]cnc3C)C2)n1 ZINC000097600999 358787292 /nfs/dbraw/zinc/78/72/92/358787292.db2.gz BYGAGLBVVXUWPS-ZDUSSCGKSA-N 0 1 259.357 1.978 50 0 CDAAMN Cc1nonc1CC(=O)NCc1n[nH]c(-c2ccccc2)n1 ZINC000215050835 358871194 /nfs/dbraw/zinc/87/11/94/358871194.db2.gz OAYPGDYEFOLFSN-UHFFFAOYSA-N 0 1 298.306 1.022 50 0 CDAAMN Cc1nonc1CC(=O)NCc1nc(-c2ccccc2)n[nH]1 ZINC000215050835 358871199 /nfs/dbraw/zinc/87/11/99/358871199.db2.gz OAYPGDYEFOLFSN-UHFFFAOYSA-N 0 1 298.306 1.022 50 0 CDAAMN O=C([O-])C[C@@H]1CC[N@H+](Cc2cccc(OCCO)c2)C1 ZINC000215134878 358876182 /nfs/dbraw/zinc/87/61/82/358876182.db2.gz LXZKKWQYJUELCC-ZDUSSCGKSA-N 0 1 279.336 1.354 50 0 CDAAMN OCc1n[nH]c2c1CN(Cc1ccc3c(c1)OCO3)CC2 ZINC000215290672 358882416 /nfs/dbraw/zinc/88/24/16/358882416.db2.gz VMGIXJOKIGKUQM-UHFFFAOYSA-N 0 1 287.319 1.189 50 0 CDAAMN CCc1ccc(CN(C)C[C@@H]2COCCO2)nc1 ZINC000215386751 358887555 /nfs/dbraw/zinc/88/75/55/358887555.db2.gz GGKRTDGZJAQGSW-CQSZACIVSA-N 0 1 250.342 1.491 50 0 CDAAMN Cc1cc(S(=O)(=O)NCCN(C)C)c(C)s1 ZINC000000117014 359111484 /nfs/dbraw/zinc/11/14/84/359111484.db2.gz CCPIDMKPHUHFJQ-UHFFFAOYSA-N 0 1 262.400 1.205 50 0 CDAAMN Cc1cn[nH]c1C1CCN(C(=O)c2cnco2)CC1 ZINC000221448426 359249217 /nfs/dbraw/zinc/24/92/17/359249217.db2.gz GQAVWFJRZVGSGO-UHFFFAOYSA-N 0 1 260.297 1.726 50 0 CDAAMN O=C(NCc1n[nH]c2c1CCCCC2)[C@@H]1CCCO1 ZINC000221272891 359224662 /nfs/dbraw/zinc/22/46/62/359224662.db2.gz HMVZSOZMPMOMTB-ZDUSSCGKSA-N 0 1 263.341 1.474 50 0 CDAAMN Cc1cc(C(=O)N2CCC[C@@H]2c2nncn2C(C)C)n[nH]1 ZINC000257181446 359395285 /nfs/dbraw/zinc/39/52/85/359395285.db2.gz FOKSEBNLRAVQON-GFCCVEGCSA-N 0 1 288.355 1.868 50 0 CDAAMN O=C([O-])[C@H]1CCC[N@@H+](CC(=O)NCc2ccccc2)C1 ZINC000032122389 359672703 /nfs/dbraw/zinc/67/27/03/359672703.db2.gz JYRDLYYCCMZALX-ZDUSSCGKSA-N 0 1 276.336 1.099 50 0 CDAAMN C[C@@H](Sc1nc(CC2CCCC2)n[nH]1)C(=O)NC(N)=O ZINC000011885181 360395896 /nfs/dbraw/zinc/39/58/96/360395896.db2.gz GHAQENFPYWBYHE-SSDOTTSWSA-N 0 1 297.384 1.213 50 0 CDAAMN C[C@@H](Sc1n[nH]c(CC2CCCC2)n1)C(=O)NC(N)=O ZINC000011885181 360395899 /nfs/dbraw/zinc/39/58/99/360395899.db2.gz GHAQENFPYWBYHE-SSDOTTSWSA-N 0 1 297.384 1.213 50 0 CDAAMN COCCN(Cc1ccc(OC)cc1)C(=O)[C@H](C)N(C)C ZINC000426529267 360681082 /nfs/dbraw/zinc/68/10/82/360681082.db2.gz KHXFDYGUWOSJEX-ZDUSSCGKSA-N 0 1 294.395 1.620 50 0 CDAAMN CCCN(CC1CC1)C(=O)NCc1n[nH]c(C)n1 ZINC000426604516 360687816 /nfs/dbraw/zinc/68/78/16/360687816.db2.gz OVSNVHUNHCIJGA-UHFFFAOYSA-N 0 1 251.334 1.445 50 0 CDAAMN Cc1c[nH]c(CNC(=O)c2[nH]nc3c2CCC3)c(C)c1=O ZINC000426410426 360665954 /nfs/dbraw/zinc/66/59/54/360665954.db2.gz FKFNRAKRQJYMAN-UHFFFAOYSA-N 0 1 286.335 1.134 50 0 CDAAMN O=C(NC[C@H](c1ccco1)N1CCCC1)[C@H]1CCCO1 ZINC000036090448 360895543 /nfs/dbraw/zinc/89/55/43/360895543.db2.gz QAERRSINMWMGRW-TZMCWYRMSA-N 0 1 278.352 1.712 50 0 CDAAMN COc1ccc(-n2c(CN)nnc2SCCCO)cc1 ZINC000426503115 360932419 /nfs/dbraw/zinc/93/24/19/360932419.db2.gz VNEYOZJPOIDNGH-UHFFFAOYSA-N 0 1 294.380 1.209 50 0 CDAAMN CC(=O)c1ccccc1C(=O)NCC1(O)CCN(C)CC1 ZINC000267150945 363747164 /nfs/dbraw/zinc/74/71/64/363747164.db2.gz RNQLZHYSGPXYCS-UHFFFAOYSA-N 0 1 290.363 1.076 50 0 CDAAMN C[C@@H]1CN(C(=O)CO[C@H]2CCCC[C@H]2C)CCN1 ZINC000429342578 364325483 /nfs/dbraw/zinc/32/54/83/364325483.db2.gz ACWTUKHACZLNOO-UPJWGTAASA-N 0 1 254.374 1.402 50 0 CDAAMN CCCCNC(=O)C[N@H+]1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)[O-] ZINC000249808598 365455781 /nfs/dbraw/zinc/45/57/81/365455781.db2.gz BBVHHJFTMLZPAY-UPJWGTAASA-N 0 1 282.384 1.620 50 0 CDAAMN COc1ccc(OC)c([C@@H](O)CN2CCN(C)C[C@H]2C)c1 ZINC000089939200 366972428 /nfs/dbraw/zinc/97/24/28/366972428.db2.gz GSJMUGFGZXJONF-DOMZBBRYSA-N 0 1 294.395 1.373 50 0 CDAAMN CO[C@@H](C)CC(=O)OCCCN1CCOC[C@H]1C ZINC000252512736 367687278 /nfs/dbraw/zinc/68/72/78/367687278.db2.gz VEIFANOOLNSDJY-NEPJUHHUSA-N 0 1 259.346 1.065 50 0 CDAAMN CCn1cc(C(=O)NCCn2c(C)cnc2C2CC2)cn1 ZINC000575553818 369117079 /nfs/dbraw/zinc/11/70/79/369117079.db2.gz JOPMCIAJRPPVFM-UHFFFAOYSA-N 0 1 287.367 1.715 50 0 CDAAMN Cc1cc(C(=O)N2CCN(c3ccccc3)CC2)n[nH]1 ZINC000009610979 372292199 /nfs/dbraw/zinc/29/21/99/372292199.db2.gz IAWWYYDBOVRCAQ-UHFFFAOYSA-N 0 1 270.336 1.681 50 0 CDAAMN CC(C)(C)c1noc(CNC(=O)C[N@H+]2C[C@@H]3CC[C@H]2C3)n1 ZINC000299778374 372754390 /nfs/dbraw/zinc/75/43/90/372754390.db2.gz QCQCBWWZXWEEFM-MNOVXSKESA-N 0 1 292.383 1.468 50 0 CDAAMN CC(C)(C)c1noc(CNC(=O)CN2C[C@@H]3CC[C@H]2C3)n1 ZINC000299778374 372754402 /nfs/dbraw/zinc/75/44/02/372754402.db2.gz QCQCBWWZXWEEFM-MNOVXSKESA-N 0 1 292.383 1.468 50 0 CDAAMN CCNC(=O)[C@@H](C)N(C)CCc1c(C)n[nH]c1C ZINC000299782983 372759382 /nfs/dbraw/zinc/75/93/82/372759382.db2.gz UMNPSNRZSJGPHD-LLVKDONJSA-N 0 1 252.362 1.025 50 0 CDAAMN CSCC[C@H](O)C(=O)NCc1cc(C(C)(C)C)[nH]n1 ZINC000299796074 372769371 /nfs/dbraw/zinc/76/93/71/372769371.db2.gz LPNKVSHHZSVLTK-JTQLQIEISA-N 0 1 285.413 1.437 50 0 CDAAMN COCC[C@H]1CN(CCCn2cc(C)cn2)CCO1 ZINC000670451743 483014567 /nfs/dbraw/zinc/01/45/67/483014567.db2.gz PKSILBZRSFMTQA-AWEZNQCLSA-N 0 1 267.373 1.319 50 0 CDAAMN Cc1nc(NC(=O)N[C@@H](C)c2nnc[nH]2)sc1C ZINC000095455375 374953627 /nfs/dbraw/zinc/95/36/27/374953627.db2.gz FVNCIACWLHSUQI-LURJTMIESA-N 0 1 266.330 1.761 50 0 CDAAMN Cc1nc(-c2c[nH]nn2)n(C2Cc3ccccc3C2)n1 ZINC000096163224 375059512 /nfs/dbraw/zinc/05/95/12/375059512.db2.gz AMTPMPZHZKSJOY-UHFFFAOYSA-N 0 1 266.308 1.712 50 0 CDAAMN CN(C(=O)c1ccn2cncc2c1)C1(C(N)=O)CCCC1 ZINC000097047417 375141713 /nfs/dbraw/zinc/14/17/13/375141713.db2.gz XBDXPBHZFCAJJR-UHFFFAOYSA-N 0 1 286.335 1.204 50 0 CDAAMN CN1CC[C@](O)(c2ccco2)[C@@H]([C@H](O)c2ccco2)C1 ZINC000245256784 376027638 /nfs/dbraw/zinc/02/76/38/376027638.db2.gz SVKRQFXAPDYWAG-BYCMXARLSA-N 0 1 277.320 1.746 50 0 CDAAMN Cc1nnnn1-c1ccc(O[C@@]23CC[N@@H+](C2)CCC3)cc1 ZINC000067921942 377311586 /nfs/dbraw/zinc/31/15/86/377311586.db2.gz YQZASPOXVKCMTG-HNNXBMFYSA-N 0 1 285.351 1.588 50 0 CDAAMN O[C@H]1c2ccccc2C[C@H]1N1CCc2n[nH]cc2C1 ZINC000097034168 285374080 /nfs/dbraw/zinc/37/40/80/285374080.db2.gz OLZWDSAQPFZIQJ-CABCVRRESA-N 0 1 255.321 1.426 50 0 CDAAMN CCCC(=O)NCCc1nnc(-c2ccccc2)[nH]1 ZINC000097143864 390799344 /nfs/dbraw/zinc/79/93/44/390799344.db2.gz FMTFKOXNMCMHKI-UHFFFAOYSA-N 0 1 258.325 1.931 50 0 CDAAMN O=C(c1n[nH]c2c1CCCCC2)N1CCc2nc[nH]c2C1 ZINC000647736001 391018312 /nfs/dbraw/zinc/01/83/12/391018312.db2.gz VBYRLGOYOQJRGB-UHFFFAOYSA-N 0 1 285.351 1.600 50 0 CDAAMN c1ccc(OCCCN2CCOCC2)c(CN2CCC2)c1 ZINC000215146684 390989467 /nfs/dbraw/zinc/98/94/67/390989467.db2.gz HHVJFAVVROYVIY-UHFFFAOYSA-N 0 1 290.407 1.993 50 0 CDAAMN CNC(=O)[C@H]1CCCCN1Cc1cc2ccccc2[nH]c1=O ZINC000171916958 391964883 /nfs/dbraw/zinc/96/48/83/391964883.db2.gz WPUUTFGOEUHWMM-OAHLLOKOSA-N 0 1 299.374 1.629 50 0 CDAAMN Cc1n[nH]c([C@@H]2CCCN(Cc3nonc3C)C2)n1 ZINC000268534988 132023515 /nfs/dbraw/zinc/02/35/15/132023515.db2.gz ZTCNMYLNCRFFEF-SNVBAGLBSA-N 0 1 262.317 1.184 50 0 CDAAMN Cc1nnc([C@@H]2CCCN(Cc3nonc3C)C2)[nH]1 ZINC000268534988 132023517 /nfs/dbraw/zinc/02/35/17/132023517.db2.gz ZTCNMYLNCRFFEF-SNVBAGLBSA-N 0 1 262.317 1.184 50 0 CDAAMN CCCNC(=O)[C@H](C)Sc1nc(-c2ccccn2)n[nH]1 ZINC000096409172 393181981 /nfs/dbraw/zinc/18/19/81/393181981.db2.gz LLDKJHNBVRWDMA-VIFPVBQESA-N 0 1 291.380 1.874 50 0 CDAAMN CCn1nc(C)cc1C(=O)N[C@H](c1n[nH]c(C)n1)C(C)C ZINC000096418553 393185291 /nfs/dbraw/zinc/18/52/91/393185291.db2.gz WEEWFZGPFNGQBE-LBPRGKRZSA-N 0 1 290.371 1.765 50 0 CDAAMN Cc1ccc(N2C[C@H](C)N(C(=O)c3ccn[nH]3)CC2=O)cc1 ZINC000082107842 135004752 /nfs/dbraw/zinc/00/47/52/135004752.db2.gz ZCBXWVRVQLAAIJ-LBPRGKRZSA-N 0 1 298.346 1.596 50 0 CDAAMN CNc1cc(C)nc(N2CCC3(CC2)[C@H](O)C[C@@H]3OC)n1 ZINC000092020657 135074461 /nfs/dbraw/zinc/07/44/61/135074461.db2.gz SGYNBJQIHFOMIQ-NEPJUHHUSA-N 0 1 292.383 1.193 50 0 CDAAMN CCOCC[N@H+]1CCC[C@@](CCOC)(C(=O)[O-])C1 ZINC000091680521 286083092 /nfs/dbraw/zinc/08/30/92/286083092.db2.gz QBZUSASYWTWYIB-ZDUSSCGKSA-N 0 1 259.346 1.226 50 0 CDAAMN Cc1n[nH]c(C2CCN(Cc3nnc(C)s3)CC2)n1 ZINC000371441883 160011206 /nfs/dbraw/zinc/01/12/06/160011206.db2.gz DRCAJOUXOYMTGZ-UHFFFAOYSA-N 0 1 278.385 1.653 50 0 CDAAMN Cc1nnc(C2CCN(Cc3nnc(C)s3)CC2)[nH]1 ZINC000371441883 160011209 /nfs/dbraw/zinc/01/12/09/160011209.db2.gz DRCAJOUXOYMTGZ-UHFFFAOYSA-N 0 1 278.385 1.653 50 0 CDAAMN COc1ccc(OC)c(CN2CCC(C(N)=O)CC2)c1 ZINC000004700728 170001384 /nfs/dbraw/zinc/00/13/84/170001384.db2.gz HFPZRCRPZMSHFH-UHFFFAOYSA-N 0 1 278.352 1.401 50 0 CDAAMN COC(=O)c1cc(S(=O)(=O)Nc2ccccc2C)c[nH]1 ZINC000006779734 170242930 /nfs/dbraw/zinc/24/29/30/170242930.db2.gz GDLIYUMTJWKVLO-UHFFFAOYSA-N 0 1 294.332 1.911 50 0 CDAAMN CCc1ccc(CN(C)[C@@H](C)C(=O)N2CCNC2=O)cc1 ZINC000007683357 170297087 /nfs/dbraw/zinc/29/70/87/170297087.db2.gz ABCYQZNXRKDINX-LBPRGKRZSA-N 0 1 289.379 1.621 50 0 CDAAMN CC(=O)Nc1ccc(NC(=O)CSc2c[nH]nn2)cc1 ZINC000020310029 171144330 /nfs/dbraw/zinc/14/43/30/171144330.db2.gz DEACDAGJFBWXQW-UHFFFAOYSA-N 0 1 291.336 1.494 50 0 CDAAMN COc1cccc(CN2CCN(C)[C@@H](CCO)C2)c1OC ZINC000020452260 171207768 /nfs/dbraw/zinc/20/77/68/171207768.db2.gz PMHABCCNTFPQQH-AWEZNQCLSA-N 0 1 294.395 1.202 50 0 CDAAMN CCOc1ccccc1NC(=O)CN1CCN(CC)CC1 ZINC000020608847 171267659 /nfs/dbraw/zinc/26/76/59/171267659.db2.gz YUVJXQZDPAEOIY-UHFFFAOYSA-N 0 1 291.395 1.661 50 0 CDAAMN Cc1cccc(C)c1OC[C@@H](O)CN1CCN(C)CC1 ZINC000021487205 171304403 /nfs/dbraw/zinc/30/44/03/171304403.db2.gz KFADLJKPIHFAGI-HNNXBMFYSA-N 0 1 278.396 1.291 50 0 CDAAMN CC[N@H+](CCC(=O)[O-])Cc1nc2c(C)cccc2c(=O)[nH]1 ZINC000038025191 174008677 /nfs/dbraw/zinc/00/86/77/174008677.db2.gz SXCOPPWPZCKEPI-UHFFFAOYSA-N 0 1 289.335 1.528 50 0 CDAAMN CC[N@@H+](CCC(=O)[O-])Cc1nc2c(C)cccc2c(=O)[nH]1 ZINC000038025191 174008680 /nfs/dbraw/zinc/00/86/80/174008680.db2.gz SXCOPPWPZCKEPI-UHFFFAOYSA-N 0 1 289.335 1.528 50 0 CDAAMN Cc1nc[nH]c1-c1nccn1CCN1CCOC1=O ZINC000071759567 176261175 /nfs/dbraw/zinc/26/11/75/176261175.db2.gz DAPXSBCLSYERDZ-UHFFFAOYSA-N 0 1 261.285 1.034 50 0 CDAAMN CNc1cc(C)nc(N2C[C@@H](C)[C@](O)(C3CC3)C2)n1 ZINC000092077285 277301909 /nfs/dbraw/zinc/30/19/09/277301909.db2.gz FIEMMTNBELNQQO-OTYXRUKQSA-N 0 1 262.357 1.424 50 0 CDAAMN CSc1nc(=NN)c2c3c(sc2[nH]1)CN(C)CC3 ZINC000019758805 278180425 /nfs/dbraw/zinc/18/04/25/278180425.db2.gz WMZDCKGWWRMNOV-UHFFFAOYSA-N 0 1 281.410 1.687 50 0 CDAAMN Cc1ccc2[nH]c([C@@H]3CCCN([C@@H]4CCNC4=O)C3)nc2c1 ZINC000097032965 281162772 /nfs/dbraw/zinc/16/27/72/281162772.db2.gz BGRAIOFQXOHUIS-IUODEOHRSA-N 0 1 298.390 1.939 50 0 CDAAMN CCCc1nc(=NCC[C@H]2CCC[N@@H+](C)C2)[n-]o1 ZINC000534574481 328309530 /nfs/dbraw/zinc/30/95/30/328309530.db2.gz WYJOBOMDSWPXJN-LLVKDONJSA-N 0 1 252.362 1.588 50 0 CDAAMN O=C(c1ccc(Br)s1)N1CCNCC1 ZINC000014007924 326842519 /nfs/dbraw/zinc/84/25/19/326842519.db2.gz PWWQPDAPTAWRQX-UHFFFAOYSA-N 0 1 275.171 1.556 50 0 CDAAMN Cc1n[nH]cc1CNCc1ccc(Cn2cncn2)cc1 ZINC000097159217 482458992 /nfs/dbraw/zinc/45/89/92/482458992.db2.gz SWFLIBPQNWFTDM-UHFFFAOYSA-N 0 1 282.351 1.648 50 0 CDAAMN CC(C)S(=O)(=O)N(C)CCc1nc2ccc(F)cc2[nH]1 ZINC000670448981 483007614 /nfs/dbraw/zinc/00/76/14/483007614.db2.gz AIPLNXXNWANDMD-UHFFFAOYSA-N 0 1 299.371 1.915 50 0 CDAAMN Cc1c(C[N@@H+](C)Cc2ccc(O)c(C(=O)[O-])c2)cnn1C ZINC000067956329 525702080 /nfs/dbraw/zinc/70/20/80/525702080.db2.gz PTJBRYUCGJAORD-UHFFFAOYSA-N 0 1 289.335 1.764 50 0 CDAAMN COc1cccc(CN(C)CCN2CCOCC2)c1OC ZINC000020863671 525914746 /nfs/dbraw/zinc/91/47/46/525914746.db2.gz XFLXXCSTDHKTLX-UHFFFAOYSA-N 0 1 294.395 1.468 50 0 CDAAMN CCOC[C@H]1CCN(C(=O)NCc2cn[nH]c2C)C1 ZINC000273232801 529025404 /nfs/dbraw/zinc/02/54/04/529025404.db2.gz RRAVELITQLBMOJ-NSHDSACASA-N 0 1 266.345 1.286 50 0 CDAAMN CCCN1C[C@H](NCc2cc(C(C)=O)cn2C)CC1=O ZINC000952971473 614813043 /nfs/dbraw/zinc/81/30/43/614813043.db2.gz ONNRECWOQZGAGN-CYBMUJFWSA-N 0 1 277.368 1.328 50 0 CDAAMN CN(CC1(C)COC1)C(=O)c1ccc(CN2CCCC2)o1 ZINC000952971269 616056502 /nfs/dbraw/zinc/05/65/02/616056502.db2.gz JHMIMLMTDNJEDD-UHFFFAOYSA-N 0 1 292.379 1.984 50 0 CDAAMN 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CCN1C[C@@H](C)N(C(=O)c2ccc(C(N)=O)cc2)[C@@H](C)C1 ZINC000562697304 293177276 /nfs/dbraw/zinc/17/72/76/293177276.db2.gz VBVZNCOLCQGKRD-TXEJJXNPSA-N 0 1 289.379 1.340 50 0 CDAAMN Cc1ncc(C(=O)N2C[C@@H](C)N[C@H](C)C2)c(C(C)C)n1 ZINC000179162220 293576893 /nfs/dbraw/zinc/57/68/93/293576893.db2.gz KBTJNVCMDVOYFG-GHMZBOCLSA-N 0 1 276.384 1.731 50 0 CDAAMN CO[C@@H]1C[C@@H](c2nnc[nH]2)N(Cc2nc3ccccc3o2)C1 ZINC000575769166 317012237 /nfs/dbraw/zinc/01/22/37/317012237.db2.gz JXEORBKAZNCFRD-PWSUYJOCSA-N 0 1 299.334 1.908 50 0 CDAAMN CC(C)C[C@H]1CC[N@@H+](Cc2cnc(NCC(=O)[O-])nc2)C1 ZINC000534650478 328336894 /nfs/dbraw/zinc/33/68/94/328336894.db2.gz BZSOJJSNNQEXGO-GFCCVEGCSA-N 0 1 292.383 1.841 50 0 CDAAMN CCN1CCC[C@H]1C(=O)NCC1(COC)CCCC1 ZINC000534665395 328344621 /nfs/dbraw/zinc/34/46/21/328344621.db2.gz SNSCTSLKTOVIKJ-ZDUSSCGKSA-N 0 1 268.401 1.794 50 0 CDAAMN Cn1c(CN)nnc1Sc1cc(C(F)(F)F)ccn1 ZINC000534673118 328348835 /nfs/dbraw/zinc/34/88/35/328348835.db2.gz WSFISHBKNVXXIV-UHFFFAOYSA-N 0 1 289.286 1.839 50 0 CDAAMN COCC[N@H+]1CC[C@@H](Cc2cccc(C(=O)[O-])c2)C1 ZINC000072143801 482451431 /nfs/dbraw/zinc/45/14/31/482451431.db2.gz PCXZFOZMCIKOGM-ZDUSSCGKSA-N 0 1 263.337 1.896 50 0 CDAAMN C[C@]1(C(=O)[O-])CCC[N@H+]1Cc1ccc(S(C)(=O)=O)cc1 ZINC000380065724 482829207 /nfs/dbraw/zinc/82/92/07/482829207.db2.gz GRDNMFZNQPDBHA-CQSZACIVSA-N 0 1 297.376 1.529 50 0 CDAAMN C[C@@]1(C(=O)[O-])CCC[N@H+]1Cc1ccc(S(C)(=O)=O)cc1 ZINC000380065722 482829726 /nfs/dbraw/zinc/82/97/26/482829726.db2.gz GRDNMFZNQPDBHA-AWEZNQCLSA-N 0 1 297.376 1.529 50 0 CDAAMN Cc1n[nH]c(C(=O)NCc2noc(C3CC3)n2)c1Cl ZINC000670456472 483034608 /nfs/dbraw/zinc/03/46/08/483034608.db2.gz FPJIAYIARMZOOZ-UHFFFAOYSA-N 0 1 281.703 1.562 50 0 CDAAMN COC[C@@H](O)CN(C)[C@H]1CCCN(c2ccccc2)C1=O ZINC000182310310 522396024 /nfs/dbraw/zinc/39/60/24/522396024.db2.gz POXWKYDMCKRORJ-GJZGRUSLSA-N 0 1 292.379 1.121 50 0 CDAAMN CC(C)c1cc(C(=O)N2C[C@@H](C)[C@H](CO)C2)n[nH]1 ZINC000191859240 535357761 /nfs/dbraw/zinc/35/77/61/535357761.db2.gz 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PPCSDHFRJRDWJM-SNVBAGLBSA-N 0 1 269.414 1.759 50 0 CDAAMN O=C(NC1CCCCC1)N1CCC[C@@H](c2nn[nH]n2)C1 ZINC000095123830 835163601 /nfs/dbraw/zinc/16/36/01/835163601.db2.gz PMKWOZUDJKJGRM-SNVBAGLBSA-N 0 1 278.360 1.421 50 0 CDAAMN O=C(NC1CCCCC1)N1CCC[C@H](c2nn[nH]n2)C1 ZINC000095123827 835364084 /nfs/dbraw/zinc/36/40/84/835364084.db2.gz PMKWOZUDJKJGRM-JTQLQIEISA-N 0 1 278.360 1.421 50 0 CDAAMN CCCN1CCC[C@@H](NC(=O)c2cnc(N)s2)C1 ZINC000822922723 925657918 /nfs/dbraw/zinc/65/79/18/925657918.db2.gz MUIHZJNGWCMXCN-SECBINFHSA-N 0 1 268.386 1.330 50 0 CDAAMN O=C([O-])CCC(=O)NCC[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000827814664 925968960 /nfs/dbraw/zinc/96/89/60/925968960.db2.gz VZDHATGFFYTMDZ-QWHCGFSZSA-N 0 1 282.384 1.622 50 0 CDAAMN CCc1nc([C@H](N)CO)n(-c2ccc3ccccc3c2)n1 ZINC000828799096 926196021 /nfs/dbraw/zinc/19/60/21/926196021.db2.gz LPEZDUFMNNQQGZ-CQSZACIVSA-N 0 1 282.347 1.975 50 0 CDAAMN COCC[N@H+]1CCC[C@H](CNc2nc(C(=O)[O-])co2)C1 ZINC001506397974 975148047 /nfs/dbraw/zinc/14/80/47/975148047.db2.gz ZSERQXCPBJXWAA-SNVBAGLBSA-N 0 1 283.328 1.143 50 0 CDAAMN O=C(NCCn1cnc2ccccc21)c1[nH]nc2c1CCC2 ZINC000095479752 184996795 /nfs/dbraw/zinc/99/67/95/184996795.db2.gz CBEORNYVOAVFNB-UHFFFAOYSA-N 0 1 295.346 1.678 50 0 CDAAMN COCC[C@H]1CN(C(=O)c2ccc(F)cc2O)CCO1 ZINC000223071485 230398980 /nfs/dbraw/zinc/39/89/80/230398980.db2.gz DJZXYIWZNFPPKM-NSHDSACASA-N 0 1 283.299 1.409 50 0 CDAAMN O=C([O-])[C@@H]1CC(=O)N([C@@H]2CC[N@@H+](Cc3ccccc3)C2)C1 ZINC000095919625 185031968 /nfs/dbraw/zinc/03/19/68/185031968.db2.gz AGYJQUSIUIKEKD-ZIAGYGMSSA-N 0 1 288.347 1.194 50 0 CDAAMN O=C(NCCc1cnc[nH]1)c1cc(-c2cccnc2)n[nH]1 ZINC000096114290 185101002 /nfs/dbraw/zinc/10/10/02/185101002.db2.gz PKABGJAWCBFWSQ-UHFFFAOYSA-N 0 1 282.307 1.167 50 0 biogenic CDAAMN C[C@]1(O)CCN(Cc2cc3ccccc3o2)C[C@@H]1O ZINC000096149124 185107516 /nfs/dbraw/zinc/10/75/16/185107516.db2.gz IOOUCLVAGGDUJY-GJZGRUSLSA-N 0 1 261.321 1.750 50 0 CDAAMN CCCc1noc(-c2ccn3c(c2)nnc3CN)n1 ZINC000409444235 539071825 /nfs/dbraw/zinc/07/18/25/539071825.db2.gz WZPAJZNVTHGGFP-UHFFFAOYSA-N 0 1 258.285 1.191 50 0 CDAAMN C[C@@H]1CN(CCCNC(=O)c2ccncc2)C[C@H](C)O1 ZINC000036391936 362048418 /nfs/dbraw/zinc/04/84/18/362048418.db2.gz PGIRNMBDMYXKDG-BETUJISGSA-N 0 1 277.368 1.311 50 0 CDAAMN COc1cccc([C@H](C)N2CCCN(C(N)=O)CC2)c1 ZINC000079756570 362181585 /nfs/dbraw/zinc/18/15/85/362181585.db2.gz KZMZAJNWJXQFLZ-LBPRGKRZSA-N 0 1 277.368 1.843 50 0 CDAAMN Cc1n[nH]c(C)c1CC(=O)NCc1cc(C2CC2)[nH]n1 ZINC000584884164 349342133 /nfs/dbraw/zinc/34/21/33/349342133.db2.gz LWSRRLQSCQCWNM-UHFFFAOYSA-N 0 1 273.340 1.486 50 0 CDAAMN CSCCN1CCN(C(=O)c2c(O)cccc2F)CC1 ZINC000584884404 349342410 /nfs/dbraw/zinc/34/24/10/349342410.db2.gz SYCNAIWBYSMEBR-UHFFFAOYSA-N 0 1 298.383 1.652 50 0 CDAAMN COc1ccc2nc(CNC(=O)C[C@H]3CCOC3)[nH]c2c1 ZINC000584887641 349346567 /nfs/dbraw/zinc/34/65/67/349346567.db2.gz IQALHCAVXDTMBO-SNVBAGLBSA-N 0 1 289.335 1.614 50 0 CDAAMN CCC[C@H]1C[C@H]1C(=O)N1CCN(CCCCOC)CC1 ZINC000584889464 349348112 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0 CDAAMN COc1ccc(-c2n[nH]c(S[C@@H]3CCOC3=O)n2)cc1 ZINC000009483812 170378382 /nfs/dbraw/zinc/37/83/82/170378382.db2.gz RVVSPGCWVROYKK-SNVBAGLBSA-N 0 1 291.332 1.888 50 0 CDAAMN O=[P@]([O-])(C[NH+]1CCOCC1)C1Cc2ccccc2C1 ZINC000020438642 171203347 /nfs/dbraw/zinc/20/33/47/171203347.db2.gz UTOVTFGAVGBBEW-UHFFFAOYSA-N 0 1 281.292 1.714 50 0 CDAAMN CCOC(=O)N1CCC(Nc2ncnc3[nH]cnc32)CC1 ZINC000020547046 171244320 /nfs/dbraw/zinc/24/43/20/171244320.db2.gz ZPVWTUSXSSGXGV-UHFFFAOYSA-N 0 1 290.327 1.386 50 0 CDAAMN O=C(CC1C(=O)Nc2ncnn21)Nc1ccc(F)c(F)c1 ZINC000020715799 171269782 /nfs/dbraw/zinc/26/97/82/171269782.db2.gz MJMQHCJFACHGKP-SECBINFHSA-N 0 1 293.233 1.078 50 0 CDAAMN Cc1cccc(NC(=O)CC2C(=O)Nc3ncnn32)c1 ZINC000020728495 171270925 /nfs/dbraw/zinc/27/09/25/171270925.db2.gz FOOUCLAISMEYLA-JTQLQIEISA-N 0 1 271.280 1.109 50 0 CDAAMN CCCCC[C@@H](C)NC(=O)CN1CCC(C(N)=O)CC1 ZINC000020940989 171281642 /nfs/dbraw/zinc/28/16/42/171281642.db2.gz DDOKBSBNEKUPMJ-GFCCVEGCSA-N 0 1 283.416 1.269 50 0 CDAAMN O=C([C@H](c1ccccc1)N1CCC(O)CC1)N1CCCC1 ZINC000026858972 171501351 /nfs/dbraw/zinc/50/13/51/171501351.db2.gz PMEYYYLCEGVIHQ-INIZCTEOSA-N 0 1 288.391 1.807 50 0 CDAAMN CCCCNC(=O)[C@@H](C)[N@H+]1CCC[C@H](C(=O)[O-])C1 ZINC000035296523 172108600 /nfs/dbraw/zinc/10/86/00/172108600.db2.gz OPTLBAXQPWYLKS-MNOVXSKESA-N 0 1 256.346 1.088 50 0 CDAAMN C[C@@H]1CCC[C@@H](NC(=O)NC(=O)CN2CCCC2)[C@@H]1C ZINC000007813454 287405070 /nfs/dbraw/zinc/40/50/70/287405070.db2.gz PGPHIJIVTGBTSX-JHJVBQTASA-N 0 1 281.400 1.733 50 0 CDAAMN COc1ccc(-n2cccn2)c([C@H]2NCCc3nc[nH]c32)c1 ZINC000065534462 274105409 /nfs/dbraw/zinc/10/54/09/274105409.db2.gz QBCIUCANEFOKCX-OAHLLOKOSA-N 0 1 295.346 1.839 50 0 CDAAMN CC(Nc1ccc(F)cc1)=C1C(=O)NC(=O)N(C)C1=O ZINC000100835133 275401961 /nfs/dbraw/zinc/40/19/61/275401961.db2.gz VQSXUKYOXSRHEM-JXMROGBWSA-N 0 1 277.255 1.220 50 0 CDAAMN CC(=O)N1CCN(C[C@H]2CCOc3ccccc3C2)CC1 ZINC000095522220 275461351 /nfs/dbraw/zinc/46/13/51/275461351.db2.gz COSYVXTYONABNR-HNNXBMFYSA-N 0 1 288.391 1.792 50 0 CDAAMN CN1CCN(C(c2ccccc2)N2CCN(C)CC2)CC1 ZINC000019324193 277101027 /nfs/dbraw/zinc/10/10/27/277101027.db2.gz JCEJBRWAJUJRQJ-UHFFFAOYSA-N 0 1 288.439 1.180 50 0 CDAAMN CN1CCN(c2ccnc(Br)c2)CC1 ZINC000044118689 277113491 /nfs/dbraw/zinc/11/34/91/277113491.db2.gz CTJBLTGBCCXHDX-UHFFFAOYSA-N 0 1 256.147 1.596 50 0 CDAAMN Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2S(C)(=O)=O ZINC000004020000 281128050 /nfs/dbraw/zinc/12/80/50/281128050.db2.gz DGKGNEDJNWYORV-OCCSQVGLSA-N 0 1 280.393 1.562 50 0 CDAAMN COCc1noc(CNC(=O)[C@@H](C)N2CCCCCC2)n1 ZINC000534583343 328312676 /nfs/dbraw/zinc/31/26/76/328312676.db2.gz XJJNZPGQUNOEKR-LLVKDONJSA-N 0 1 296.371 1.097 50 0 CDAAMN CCN1C[C@H](NC(=O)c2ccsc2)[C@@H](OC)C1 ZINC000534645961 328331926 /nfs/dbraw/zinc/33/19/26/328331926.db2.gz CDAWFOUATUPWAD-QWRGUYRKSA-N 0 1 254.355 1.197 50 0 CDAAMN Cc1nonc1C[N@H+]1CC[C@@](C(=O)[O-])(c2ccccc2)C1 ZINC000534673768 328348744 /nfs/dbraw/zinc/34/87/44/328348744.db2.gz MNHUOMOZQCSZAT-HNNXBMFYSA-N 0 1 287.319 1.606 50 0 CDAAMN CN1CC[C@@H](NS(=O)(=O)Cc2ccc(Cl)cc2)C1 ZINC000074864982 482774254 /nfs/dbraw/zinc/77/42/54/482774254.db2.gz GXGBGFMMUFDQBI-GFCCVEGCSA-N 0 1 288.800 1.464 50 0 CDAAMN Cc1nc2ccc(CC(=O)NC[C@@H](CO)C(C)C)cc2[nH]1 ZINC000670459245 483040863 /nfs/dbraw/zinc/04/08/63/483040863.db2.gz MPSZTKOXRAJLIL-ZDUSSCGKSA-N 0 1 289.379 1.795 50 0 CDAAMN Cc1cc2nc(C(=O)N[C@@H](C)c3n[nH]c(C)n3)cc(C)n2n1 ZINC000670469553 483063968 /nfs/dbraw/zinc/06/39/68/483063968.db2.gz IBEPXGFFRPUTGW-VIFPVBQESA-N 0 1 299.338 1.264 50 0 CDAAMN CS(=O)(=O)[C@@H]1CCCC[C@H]1NCc1ccoc1 ZINC000182555437 525233512 /nfs/dbraw/zinc/23/35/12/525233512.db2.gz ZCHVZBWYEMJQRL-VXGBXAGGSA-N 0 1 257.355 1.725 50 0 CDAAMN CCCCc1c(C)nc(N)nc1N1CCO[C@@H](CCO)C1 ZINC000091574485 535077459 /nfs/dbraw/zinc/07/74/59/535077459.db2.gz MTWYXSGXZSIDPW-LBPRGKRZSA-N 0 1 294.399 1.297 50 0 CDAAMN CC[C@H](C(=O)[O-])[N@@H+](C)Cc1ccc(S(C)(=O)=O)cc1 ZINC000261580072 536099071 /nfs/dbraw/zinc/09/90/71/536099071.db2.gz FDHOVJRNKONXOH-GFCCVEGCSA-N 0 1 285.365 1.385 50 0 CDAAMN CSCC(=O)N1CCC[C@@H](c2cc(C)[nH]n2)C1 ZINC000076060512 538376536 /nfs/dbraw/zinc/37/65/36/538376536.db2.gz ZZTBOYOPFVYUMX-SNVBAGLBSA-N 0 1 253.371 1.787 50 0 CDAAMN O=C(C1CCN(C[C@@H](O)C(F)(F)F)CC1)N1CCCC1 ZINC000097141794 567904965 /nfs/dbraw/zinc/90/49/65/567904965.db2.gz PJQXEKXILALOMI-LLVKDONJSA-N 0 1 294.317 1.244 50 0 CDAAMN Cc1ccc(CNCC[N@H+]2CCCC[C@@H]2CO)o1 ZINC000952963432 698377536 /nfs/dbraw/zinc/37/75/36/698377536.db2.gz JZEVYCDYUOXKMV-CYBMUJFWSA-N 0 1 252.358 1.524 50 0 CDAAMN CC(C)n1cncc1C[N@H+]1CCCC[C@H]1C(=O)[O-] ZINC000091273974 699003669 /nfs/dbraw/zinc/00/36/69/699003669.db2.gz NXNPXNFIYMZNCM-LBPRGKRZSA-N 0 1 251.330 1.903 50 0 CDAAMN CNC(=O)C[C@H]1CCN(Cc2nc(C)cs2)C1 ZINC000823820919 925731236 /nfs/dbraw/zinc/73/12/36/925731236.db2.gz FVJIMFZNKKIDPQ-SNVBAGLBSA-N 0 1 253.371 1.410 50 0 CDAAMN CCS(=O)(=O)NCc1nc2ccc(OC)cc2[nH]1 ZINC000824757921 925834857 /nfs/dbraw/zinc/83/48/57/925834857.db2.gz YOYOWZILRANCQF-UHFFFAOYSA-N 0 1 269.326 1.011 50 0 CDAAMN Cn1ccnc1[C@H](NC(=O)c1[nH]nc2c1CCCC2)C1CC1 ZINC000585082473 930857498 /nfs/dbraw/zinc/85/74/98/930857498.db2.gz XYOVSNXMQIDCKF-CYBMUJFWSA-N 0 1 299.378 1.903 50 0 CDAAMN CO[C@@H](CN1CCN(C)[C@@H](c2nc(C)no2)C1)C(C)C ZINC000585089070 930912877 /nfs/dbraw/zinc/91/28/77/930912877.db2.gz APIITUJQVSOVPJ-OLZOCXBDSA-N 0 1 282.388 1.338 50 0 CDAAMN Cc1ncoc1CN1CCN(CC(C)(C)O)C[C@H]1C ZINC000585120870 930994359 /nfs/dbraw/zinc/99/43/59/930994359.db2.gz RRWOJKKNUSCNLO-LLVKDONJSA-N 0 1 267.373 1.260 50 0 CDAAMN CC[C@H]1CN(c2cncc(C(=O)[O-])n2)CC[N@H+]1C(C)C ZINC001529166989 968999655 /nfs/dbraw/zinc/99/96/55/968999655.db2.gz BWKKLAASWCHCGL-NSHDSACASA-N 0 1 278.356 1.484 50 0 CDAAMN Cc1nc(CN(CCO)Cc2cccs2)n[nH]1 ZINC001506426689 975161017 /nfs/dbraw/zinc/16/10/17/975161017.db2.gz UTYBFDPEZCTCQI-UHFFFAOYSA-N 0 1 252.343 1.169 50 0 CDAAMN C[C@H](Cc1ccccc1)C(=O)NCCc1nc[nH]n1 ZINC000096449799 230375368 /nfs/dbraw/zinc/37/53/68/230375368.db2.gz WCIZPXDRDGVLEB-LLVKDONJSA-N 0 1 258.325 1.342 50 0 CDAAMN CCCc1nc(CS(=O)(=O)c2cn[nH]n2)cs1 ZINC000095972476 185049336 /nfs/dbraw/zinc/04/93/36/185049336.db2.gz ZBSKFLLQVKBSHH-UHFFFAOYSA-N 0 1 272.355 1.188 50 0 CDAAMN O=C(Nc1nc[nH]n1)c1cc(-c2ccc3c(c2)CCO3)n[nH]1 ZINC000096117259 185100895 /nfs/dbraw/zinc/10/08/95/185100895.db2.gz VFZKBFNOQGGTPC-UHFFFAOYSA-N 0 1 296.290 1.382 50 0 CDAAMN N[C@H](C(=O)N1CCOC2(CCOCC2)C1)c1ccccc1 ZINC000195554445 342625899 /nfs/dbraw/zinc/62/58/99/342625899.db2.gz HJENACZVSIBLBQ-AWEZNQCLSA-N 0 1 290.363 1.094 50 0 CDAAMN Cc1ncc(C(=O)N2CC(N3CCCC[C@@H]3C)C2)c(C)n1 ZINC000097522296 282141667 /nfs/dbraw/zinc/14/16/67/282141667.db2.gz LGCBIBIEXXNXRR-NSHDSACASA-N 0 1 288.395 1.792 50 0 CDAAMN CC(C)(C)OC(=O)[C@@H]1CCCCN1C[C@@H]1CNC(=O)C1 ZINC000585094292 362021283 /nfs/dbraw/zinc/02/12/83/362021283.db2.gz DPERJHVZHOMMST-RYUDHWBXSA-N 0 1 282.384 1.319 50 0 CDAAMN C[C@H]1C[C@@H](C(=O)NCc2n[nH]c(=O)n2C)CC(C)(C)C1 ZINC000585130059 362063165 /nfs/dbraw/zinc/06/31/65/362063165.db2.gz GPLGHKVFYMOXHW-VHSXEESVSA-N 0 1 280.372 1.599 50 0 CDAAMN COc1cccc([C@H](C)N[C@H](C)C(=O)N[C@H]2CCOC2)c1 ZINC000252585608 342385883 /nfs/dbraw/zinc/38/58/83/342385883.db2.gz JUKDHODNBFBQFD-SCRDCRAPSA-N 0 1 292.379 1.639 50 0 CDAAMN C[C@@H]1CN(C(=O)CCc2nc3ccccc3[nH]2)C[C@H](C)N1 ZINC000179160960 362253438 /nfs/dbraw/zinc/25/34/38/362253438.db2.gz JESMJWNZGNQNBC-TXEJJXNPSA-N 0 1 286.379 1.704 50 0 CDAAMN Fc1ccc(F)c(N2CCN(CCC3OCCO3)CC2)c1 ZINC000097161658 136522028 /nfs/dbraw/zinc/52/20/28/136522028.db2.gz FKMNSRLDEQCLPR-UHFFFAOYSA-N 0 1 298.333 1.850 50 0 CDAAMN O=C([O-])[C@@H]1C[C@@H]2CCCC[C@H]2[N@H+]1CCn1cccn1 ZINC000250172337 365954585 /nfs/dbraw/zinc/95/45/85/365954585.db2.gz MHEHEZNODZZTBZ-XQQFMLRXSA-N 0 1 263.341 1.601 50 0 CDAAMN Cc1cc(N2CCC(N3CCOC[C@H]3C)CC2)nc(C)n1 ZINC000583650855 366006945 /nfs/dbraw/zinc/00/69/45/366006945.db2.gz CQXQDKCJKFQZJC-CYBMUJFWSA-N 0 1 290.411 1.783 50 0 CDAAMN CCNc1nc(C)cc(NCCNC(=O)CC)n1 ZINC000067603367 355893697 /nfs/dbraw/zinc/89/36/97/355893697.db2.gz UIKAUEFQXACHFJ-UHFFFAOYSA-N 0 1 251.334 1.155 50 0 CDAAMN COc1ccc(OCC(=O)O[C@H]2CCCN(C)C2)cc1 ZINC000000249816 355899025 /nfs/dbraw/zinc/89/90/25/355899025.db2.gz IWRWQKKLZUWGCN-AWEZNQCLSA-N 0 1 279.336 1.711 50 0 CDAAMN COc1cc(CN2CCC[C@@H](O)C2)cc(OC)c1OC ZINC000003684211 356008763 /nfs/dbraw/zinc/00/87/63/356008763.db2.gz GGXNBMCMKMAKCH-GFCCVEGCSA-N 0 1 281.352 1.669 50 0 CDAAMN Cc1nn(C)cc1[C@H](C)Nc1ncnc2[nH]cnc21 ZINC000032561802 356266600 /nfs/dbraw/zinc/26/66/00/356266600.db2.gz XNOPPSBPXGCVMD-ZETCQYMHSA-N 0 1 257.301 1.568 50 0 CDAAMN Cc1ccc(C(=O)O[C@@H](C)CN2CCN(C)CC2)cc1 ZINC000019359362 356482364 /nfs/dbraw/zinc/48/23/64/356482364.db2.gz BQUNOPATNHQYBA-AWEZNQCLSA-N 0 1 276.380 1.788 50 0 CDAAMN Cc1ccc2oc(=O)cc(CN3CCN(C)CC3)c2c1 ZINC000019371628 356483805 /nfs/dbraw/zinc/48/38/05/356483805.db2.gz MDSLGVAEIWLHRS-UHFFFAOYSA-N 0 1 272.348 1.849 50 0 CDAAMN Cc1ccc(O[C@@H](C)C(=O)N2CCNCC2)c(C)c1 ZINC000019519280 356489734 /nfs/dbraw/zinc/48/97/34/356489734.db2.gz GBHANYNRBPPGSI-ZDUSSCGKSA-N 0 1 262.353 1.503 50 0 CDAAMN CCN1CCN(Cc2ccc(OC)cc2OC)CC1 ZINC000019536863 356491021 /nfs/dbraw/zinc/49/10/21/356491021.db2.gz GELRKJLGIUHMLO-UHFFFAOYSA-N 0 1 264.369 1.841 50 0 CDAAMN COc1cc(CN2CCN(C)CC2)cc(OC)c1 ZINC000019606932 356493550 /nfs/dbraw/zinc/49/35/50/356493550.db2.gz LUUQSXVZEMAWME-UHFFFAOYSA-N 0 1 250.342 1.451 50 0 CDAAMN CC(C)CC(=O)N1CCC(N2CCOCC2)CC1 ZINC000019888801 356514754 /nfs/dbraw/zinc/51/47/54/356514754.db2.gz UXVAGNTVHAOFQP-UHFFFAOYSA-N 0 1 254.374 1.356 50 0 CDAAMN COc1ccc(CN2CCN(C)[C@@H](CCO)C2)cc1OC ZINC000022919896 356623735 /nfs/dbraw/zinc/62/37/35/356623735.db2.gz QAPWEELCULRWEQ-AWEZNQCLSA-N 0 1 294.395 1.202 50 0 CDAAMN O=C(NCCc1cccnc1)c1ccc2[nH]nnc2c1 ZINC000023874934 356649939 /nfs/dbraw/zinc/64/99/39/356649939.db2.gz LGINLFREGTULKF-UHFFFAOYSA-N 0 1 267.292 1.325 50 0 CDAAMN O=c1[nH]c2n[nH]c(=S)n2nc1-c1ccc(Cl)cc1 ZINC000027546513 356710361 /nfs/dbraw/zinc/71/03/61/356710361.db2.gz LXFJFMHFNDWFKG-UHFFFAOYSA-N 0 1 279.712 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