smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c(cc1OC)-c1cc(Nc3ccc([NH+]4CCC(C)CC4)cc3)nc(=O)n1CC2 ZINC000009309051 132313299 /nfs/dbraw/zinc/31/32/99/132313299.db2.gz YOAKBRNAFSGRLW-UHFFFAOYSA-N 1 2 446.551 4.464 50 0 IIAALO O=C(NC[C@@H](c1cccs1)c1c[nH]c2ccccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000010467305 132335827 /nfs/dbraw/zinc/33/58/27/132335827.db2.gz SIMGOCIATWHKDW-HXUWFJFHSA-N 1 2 431.565 4.288 50 0 IIAALO Cc1cc(N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)nc(C(C)C)[nH+]1 ZINC000010988257 132336905 /nfs/dbraw/zinc/33/69/05/132336905.db2.gz OXQAKGKYTYYQKQ-UHFFFAOYSA-N 1 2 446.477 4.299 50 0 IIAALO C[C@H](NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Cl)cc1 ZINC000013038303 132342956 /nfs/dbraw/zinc/34/29/56/132342956.db2.gz OTPKOZJDLWZBMP-HNNXBMFYSA-N 1 2 425.882 4.358 50 0 IIAALO CC[C@@H](c1nnc(SCC(=O)N2CCCc3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000013116914 132344932 /nfs/dbraw/zinc/34/49/32/132344932.db2.gz KMHMEGVFXPRWLB-NRFANRHFSA-N 1 2 449.624 4.411 50 0 IIAALO Cc1ccc(-c2csc3ncnc(N4CC[NH+]([C@@H](C(N)=O)c5ccccc5)CC4)c23)cc1 ZINC000014198716 132356794 /nfs/dbraw/zinc/35/67/94/132356794.db2.gz HCNUDTFMARVRHE-JOCHJYFZSA-N 1 2 443.576 4.015 50 0 IIAALO CCOC(=O)[C@H](C)[N@H+](CCC(C)C)CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1 ZINC000035844982 521198105 /nfs/dbraw/zinc/19/81/05/521198105.db2.gz ZLFLNDBBTNRINQ-QFIPXVFZSA-N 1 2 442.600 4.459 50 0 IIAALO CCOC(=O)[C@H](C)[N@@H+](CCC(C)C)CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1 ZINC000035844982 521198113 /nfs/dbraw/zinc/19/81/13/521198113.db2.gz ZLFLNDBBTNRINQ-QFIPXVFZSA-N 1 2 442.600 4.459 50 0 IIAALO CCCCn1c(C[N@@H+]2CCCC[C@@H]2CCOC)cnc1S(=O)(=O)C1CCCCC1 ZINC000012300542 521362514 /nfs/dbraw/zinc/36/25/14/521362514.db2.gz IENZJDSCNKGBCD-LJQANCHMSA-N 1 2 425.639 4.181 50 0 IIAALO CCCCn1c(C[N@H+]2CCCC[C@@H]2CCOC)cnc1S(=O)(=O)C1CCCCC1 ZINC000012300542 521362520 /nfs/dbraw/zinc/36/25/20/521362520.db2.gz IENZJDSCNKGBCD-LJQANCHMSA-N 1 2 425.639 4.181 50 0 IIAALO COc1cc(Br)c(CC(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)cc1OC ZINC000012540923 522022666 /nfs/dbraw/zinc/02/26/66/522022666.db2.gz ZNMDOYZRACFDKK-AWEZNQCLSA-N 1 2 444.329 4.072 50 0 IIAALO COC(=O)c1ccc(CNC(=O)c2ccc(SCc3cn4ccccc4[nH+]3)cc2)cc1 ZINC000012520097 522026343 /nfs/dbraw/zinc/02/63/43/522026343.db2.gz AUGOBPMOMINPBB-UHFFFAOYSA-N 1 2 431.517 4.343 50 0 IIAALO C[N@H+](CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)Cc1cc(F)cc2c1OCOC2 ZINC000012800057 522502480 /nfs/dbraw/zinc/50/24/80/522502480.db2.gz NCPMFFRHQADECR-UHFFFAOYSA-N 1 2 432.801 4.435 50 0 IIAALO C[N@@H+](CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)Cc1cc(F)cc2c1OCOC2 ZINC000012800057 522502486 /nfs/dbraw/zinc/50/24/86/522502486.db2.gz NCPMFFRHQADECR-UHFFFAOYSA-N 1 2 432.801 4.435 50 0 IIAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(Cl)c(Cl)c1)N1CC[NH+](CC)CC1)S2 ZINC000022854480 522535428 /nfs/dbraw/zinc/53/54/28/522535428.db2.gz KKHUNRVAFHRXJR-MRXNPFEDSA-N 1 2 440.400 4.093 50 0 IIAALO COc1cc2c(cc1OC)[C@H](CNC(=O)Cc1ccccc1)[N@H+](Cc1ccccc1F)CC2 ZINC000036041014 523046819 /nfs/dbraw/zinc/04/68/19/523046819.db2.gz MCGIBVPYMKZJPB-DEOSSOPVSA-N 1 2 448.538 4.301 50 0 IIAALO COc1cc2c(cc1OC)[C@H](CNC(=O)Cc1ccccc1)[N@@H+](Cc1ccccc1F)CC2 ZINC000036041014 523046826 /nfs/dbraw/zinc/04/68/26/523046826.db2.gz MCGIBVPYMKZJPB-DEOSSOPVSA-N 1 2 448.538 4.301 50 0 IIAALO C[N@@H+](Cc1ccc2c(c1)OCCO2)Cc1nc(=O)c2c(-c3ccc(F)cc3)csc2[nH]1 ZINC000022090109 523278317 /nfs/dbraw/zinc/27/83/17/523278317.db2.gz PZNIDOWCQNUSGK-UHFFFAOYSA-N 1 2 437.496 4.194 50 0 IIAALO C[N@H+](Cc1ccc2c(c1)OCCO2)Cc1nc(=O)c2c(-c3ccc(F)cc3)csc2[nH]1 ZINC000022090109 523278328 /nfs/dbraw/zinc/27/83/28/523278328.db2.gz PZNIDOWCQNUSGK-UHFFFAOYSA-N 1 2 437.496 4.194 50 0 IIAALO CC[C@@]1(c2ccc(C)cc2)NC(=O)N(C[N@H+](C)Cc2ccccc2N2CCCCC2)C1=O ZINC000012544038 523747126 /nfs/dbraw/zinc/74/71/26/523747126.db2.gz OIGSXTBFIPZBHU-SANMLTNESA-N 1 2 434.584 4.232 50 0 IIAALO CC[C@@]1(c2ccc(C)cc2)NC(=O)N(C[N@@H+](C)Cc2ccccc2N2CCCCC2)C1=O ZINC000012544038 523747132 /nfs/dbraw/zinc/74/71/32/523747132.db2.gz OIGSXTBFIPZBHU-SANMLTNESA-N 1 2 434.584 4.232 50 0 IIAALO C[C@H]1CCC[N@H+](Cc2csc(NC(=O)CNC(=O)c3ccc(Cl)c(Cl)c3)n2)C1 ZINC000012876652 524097864 /nfs/dbraw/zinc/09/78/64/524097864.db2.gz ABGUHZHOHZWMPA-LBPRGKRZSA-N 1 2 441.384 4.050 50 0 IIAALO C[C@H]1CCC[N@@H+](Cc2csc(NC(=O)CNC(=O)c3ccc(Cl)c(Cl)c3)n2)C1 ZINC000012876652 524097869 /nfs/dbraw/zinc/09/78/69/524097869.db2.gz ABGUHZHOHZWMPA-LBPRGKRZSA-N 1 2 441.384 4.050 50 0 IIAALO C[C@H](NC(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012604359 524982355 /nfs/dbraw/zinc/98/23/55/524982355.db2.gz ODQPSGCQCIOVQB-DJJJIMSYSA-N 1 2 426.929 4.206 50 0 IIAALO Cc1cc(S(=O)(=O)NC[C@H](c2cccs2)[N@@H+]2CCc3ccccc3C2)ccc1F ZINC000022907978 525411217 /nfs/dbraw/zinc/41/12/17/525411217.db2.gz FWSXBAREFOGVIV-OAQYLSRUSA-N 1 2 430.570 4.274 50 0 IIAALO Cc1cc(S(=O)(=O)NC[C@H](c2cccs2)[N@H+]2CCc3ccccc3C2)ccc1F ZINC000022907978 525411224 /nfs/dbraw/zinc/41/12/24/525411224.db2.gz FWSXBAREFOGVIV-OAQYLSRUSA-N 1 2 430.570 4.274 50 0 IIAALO COc1ccc2c(c1)[nH]c(C(=O)NCC[NH+]1CCOCC1)c2Sc1ccc(Cl)cc1 ZINC000020466833 525597579 /nfs/dbraw/zinc/59/75/79/525597579.db2.gz GUNSCVZVRIEWSI-UHFFFAOYSA-N 1 2 445.972 4.043 50 0 IIAALO C[C@@H]1Oc2ccccc2N(CC(=O)Nc2ccc(CCc3[nH]c4ccccc4[nH+]3)cc2)C1=O ZINC000021882982 525614382 /nfs/dbraw/zinc/61/43/82/525614382.db2.gz GBTHRHUQDZMNOJ-KRWDZBQOSA-N 1 2 440.503 4.101 50 0 IIAALO Cc1cc2oc(=O)cc(C[NH+]3CCN(Cc4ccc5c(c4)OCO5)CC3)c2cc1C(C)C ZINC000021847787 525691045 /nfs/dbraw/zinc/69/10/45/525691045.db2.gz BIZIRWOXKVOLFX-UHFFFAOYSA-N 1 2 434.536 4.271 50 0 IIAALO Cc1cc2oc(=O)cc(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2cc1C(C)C ZINC000021847787 525691056 /nfs/dbraw/zinc/69/10/56/525691056.db2.gz BIZIRWOXKVOLFX-UHFFFAOYSA-N 1 2 434.536 4.271 50 0 IIAALO Cc1c([C@@H](C)NC(=O)c2ccc(-n3cc[nH+]c3)nc2)cnn1-c1cccc(C(F)(F)F)c1 ZINC000012751775 525892406 /nfs/dbraw/zinc/89/24/06/525892406.db2.gz CWWFTEUNBPLOOG-CQSZACIVSA-N 1 2 440.429 4.271 50 0 IIAALO Cc1ccc(-n2cc(C3=CC[N@H+](CC(=O)N[C@H](C)CCc4ccccc4)CC3)cn2)cc1 ZINC000035403847 525906791 /nfs/dbraw/zinc/90/67/91/525906791.db2.gz GTKYYKQSSBODJV-JOCHJYFZSA-N 1 2 428.580 4.407 50 0 IIAALO Cc1ccc(-n2cc(C3=CC[N@@H+](CC(=O)N[C@H](C)CCc4ccccc4)CC3)cn2)cc1 ZINC000035403847 525906800 /nfs/dbraw/zinc/90/68/00/525906800.db2.gz GTKYYKQSSBODJV-JOCHJYFZSA-N 1 2 428.580 4.407 50 0 IIAALO C[C@H](Sc1nnc(-c2cccc(Cl)c2)o1)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022025139 526007949 /nfs/dbraw/zinc/00/79/49/526007949.db2.gz KDZUDGMBZCNXNA-INIZCTEOSA-N 1 2 442.972 4.215 50 0 IIAALO O=C(C[NH+]1CCN(c2ccccc2)CC1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 ZINC000036049185 526781806 /nfs/dbraw/zinc/78/18/06/526781806.db2.gz RZNDNEPTTBKXOB-HXUWFJFHSA-N 1 2 436.606 4.310 50 0 IIAALO Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000012676672 526844308 /nfs/dbraw/zinc/84/43/08/526844308.db2.gz XYRCVSPMNWLLLE-UHFFFAOYSA-N 1 2 443.906 4.205 50 0 IIAALO Cc1sc2ncnc(S[C@H](C)C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2c1C ZINC000020980134 526901795 /nfs/dbraw/zinc/90/17/95/526901795.db2.gz CWAPTWDJJGCXPA-QGZVFWFLSA-N 1 2 426.611 4.133 50 0 IIAALO Clc1ccc(C[NH+]2CCN(Cc3cc4c(cc3Br)OCCO4)CC2)cc1 ZINC000022917227 526945543 /nfs/dbraw/zinc/94/55/43/526945543.db2.gz GCLOMADRGJONMG-UHFFFAOYSA-N 1 2 437.765 4.192 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)c1ccccc1 ZINC000012630073 527454506 /nfs/dbraw/zinc/45/45/06/527454506.db2.gz FPQUYCUQDPGYCB-INIZCTEOSA-N 1 2 429.851 4.160 50 0 IIAALO O=C(NC1CC1)c1ccc(N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc1 ZINC000012580862 527495179 /nfs/dbraw/zinc/49/51/79/527495179.db2.gz UPVACPATKGJFCX-UHFFFAOYSA-N 1 2 448.517 4.164 50 0 IIAALO Cc1nn(-c2ccc(C)cc2)c(C)c1NC(=O)C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000012782235 527521821 /nfs/dbraw/zinc/52/18/21/527521821.db2.gz TVIRELCEYIRIFI-JOCHJYFZSA-N 1 2 446.551 4.344 50 0 IIAALO Cc1nn(-c2ccc(C)cc2)c(C)c1NC(=O)C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000012782235 527521828 /nfs/dbraw/zinc/52/18/28/527521828.db2.gz TVIRELCEYIRIFI-JOCHJYFZSA-N 1 2 446.551 4.344 50 0 IIAALO c1ccc(Cc2noc(C[NH+]3CCC4(C[C@@H]4c4nnc(-c5ccccc5)o4)CC3)n2)cc1 ZINC000071889693 555726589 /nfs/dbraw/zinc/72/65/89/555726589.db2.gz CRXJAUSTQIVVNH-HXUWFJFHSA-N 1 2 427.508 4.480 50 0 IIAALO O=C(Nc1cccc(F)c1)c1coc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)n1 ZINC000034678055 555796506 /nfs/dbraw/zinc/79/65/06/555796506.db2.gz VHMREAUILAISQE-UHFFFAOYSA-N 1 2 428.895 4.037 50 0 IIAALO CC1CCN(c2nc(N3CCCC3)[nH+]c3c2CN(C(=O)OCc2ccccc2)CC3)CC1 ZINC000034679190 555798673 /nfs/dbraw/zinc/79/86/73/555798673.db2.gz HLCLYQWYXQYBBF-UHFFFAOYSA-N 1 2 435.572 4.008 50 0 IIAALO Cc1ccccc1Oc1nc(N2CCOCC2)nc2c1C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000034755521 555900505 /nfs/dbraw/zinc/90/05/05/555900505.db2.gz ODGJSNRKBORLIV-UHFFFAOYSA-N 1 2 434.515 4.111 50 0 IIAALO Cc1ccccc1Oc1nc(N2CCOCC2)nc2c1C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000034755521 555900507 /nfs/dbraw/zinc/90/05/07/555900507.db2.gz ODGJSNRKBORLIV-UHFFFAOYSA-N 1 2 434.515 4.111 50 0 IIAALO COc1cc2c(cc1OC)[C@H](CNC(=O)C1CCCC1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000034852488 555915654 /nfs/dbraw/zinc/91/56/54/555915654.db2.gz LSXSNIILAKZYHD-QFIPXVFZSA-N 1 2 426.532 4.249 50 0 IIAALO COc1cc2c(cc1OC)[C@H](CNC(=O)C1CCCC1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000034852488 555915656 /nfs/dbraw/zinc/91/56/56/555915656.db2.gz LSXSNIILAKZYHD-QFIPXVFZSA-N 1 2 426.532 4.249 50 0 IIAALO COc1ccc(-c2nc(C)c(C(=O)N3CC[NH+](Cc4ccccc4)CC3)s2)cc1OC ZINC000013689690 556279002 /nfs/dbraw/zinc/27/90/02/556279002.db2.gz IIXCXORYCVMESP-UHFFFAOYSA-N 1 2 437.565 4.094 50 0 IIAALO CC(C)Cc1cc(C[N@H+]2CCC[C@@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)n[nH]1 ZINC000011819018 556361106 /nfs/dbraw/zinc/36/11/06/556361106.db2.gz KKYDDHTYRTXRNZ-SFHVURJKSA-N 1 2 429.008 4.322 50 0 IIAALO CC(C)Cc1cc(C[N@@H+]2CCC[C@@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)n[nH]1 ZINC000011819018 556361102 /nfs/dbraw/zinc/36/11/02/556361102.db2.gz KKYDDHTYRTXRNZ-SFHVURJKSA-N 1 2 429.008 4.322 50 0 IIAALO COc1cccc([C@H]2CCCC[N@@H+]2Cc2nc(-c3ccc(OC)c(OC)c3OC)no2)c1 ZINC000011878575 556371383 /nfs/dbraw/zinc/37/13/83/556371383.db2.gz LTYVTWHDBJYBDF-LJQANCHMSA-N 1 2 439.512 4.498 50 0 IIAALO COc1cccc([C@H]2CCCC[N@H+]2Cc2nc(-c3ccc(OC)c(OC)c3OC)no2)c1 ZINC000011878575 556371387 /nfs/dbraw/zinc/37/13/87/556371387.db2.gz LTYVTWHDBJYBDF-LJQANCHMSA-N 1 2 439.512 4.498 50 0 IIAALO C[N@H+](Cc1ccon1)Cc1ccc(OC[C@H]2CCCN(C(=O)Cc3cccs3)C2)cc1 ZINC000011998708 556385289 /nfs/dbraw/zinc/38/52/89/556385289.db2.gz ULTQMFLYFGYHHW-FQEVSTJZSA-N 1 2 439.581 4.228 50 0 IIAALO C[N@@H+](Cc1ccon1)Cc1ccc(OC[C@H]2CCCN(C(=O)Cc3cccs3)C2)cc1 ZINC000011998708 556385291 /nfs/dbraw/zinc/38/52/91/556385291.db2.gz ULTQMFLYFGYHHW-FQEVSTJZSA-N 1 2 439.581 4.228 50 0 IIAALO COc1ccc([C@@H]2CCC[N@@H+]2Cn2nc(Cc3cccs3)n(C)c2=S)c(OC)c1 ZINC000014187208 556386351 /nfs/dbraw/zinc/38/63/51/556386351.db2.gz QAPSOKNQJZZQKX-SFHVURJKSA-N 1 2 430.599 4.415 50 0 IIAALO COc1ccc([C@@H]2CCC[N@H+]2Cn2nc(Cc3cccs3)n(C)c2=S)c(OC)c1 ZINC000014187208 556386356 /nfs/dbraw/zinc/38/63/56/556386356.db2.gz QAPSOKNQJZZQKX-SFHVURJKSA-N 1 2 430.599 4.415 50 0 IIAALO Cc1cc(C)n(-c2ccc(NC(=O)[C@@H]3CCCC[N@@H+]3Cc3cccc4c3OCO4)cc2)n1 ZINC000012203757 556403080 /nfs/dbraw/zinc/40/30/80/556403080.db2.gz BFPBSLVAUHNDJT-QFIPXVFZSA-N 1 2 432.524 4.211 50 0 IIAALO Cc1cc(C)n(-c2ccc(NC(=O)[C@@H]3CCCC[N@H+]3Cc3cccc4c3OCO4)cc2)n1 ZINC000012203757 556403081 /nfs/dbraw/zinc/40/30/81/556403081.db2.gz BFPBSLVAUHNDJT-QFIPXVFZSA-N 1 2 432.524 4.211 50 0 IIAALO COc1cccc(C(=O)Nc2ccc(Nc3nc(N4CCCC4)cc(C)[nH+]3)cc2)c1OC ZINC000011027542 556444650 /nfs/dbraw/zinc/44/46/50/556444650.db2.gz IBDWXJGRQNSFFD-UHFFFAOYSA-N 1 2 433.512 4.398 50 0 IIAALO CCC1CCC2(CC1)NC(=O)N(C[N@@H+]1CCC[C@H](c3nc4ccccc4s3)C1)C2=O ZINC000013062145 556450660 /nfs/dbraw/zinc/45/06/60/556450660.db2.gz RTZSRYNIOYNTCG-BNGSBABLSA-N 1 2 426.586 4.324 50 0 IIAALO CCC1CCC2(CC1)NC(=O)N(C[N@H+]1CCC[C@H](c3nc4ccccc4s3)C1)C2=O ZINC000013062145 556450664 /nfs/dbraw/zinc/45/06/64/556450664.db2.gz RTZSRYNIOYNTCG-BNGSBABLSA-N 1 2 426.586 4.324 50 0 IIAALO CC[C@]1(c2ccccc2)NC(=O)N(C[NH+]2CCC(c3nc4ccccc4s3)CC2)C1=O ZINC000013110253 556464283 /nfs/dbraw/zinc/46/42/83/556464283.db2.gz RKRNJKNNKVMFKV-XMMPIXPASA-N 1 2 434.565 4.291 50 0 IIAALO OC1(c2cccc(C(F)(F)F)c2)CC[NH+](Cc2nc(COc3ccccc3)no2)CC1 ZINC000014962091 556464304 /nfs/dbraw/zinc/46/43/04/556464304.db2.gz ZBNQTNHFENAVBR-UHFFFAOYSA-N 1 2 433.430 4.151 50 0 IIAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1 ZINC000013119587 556471737 /nfs/dbraw/zinc/47/17/37/556471737.db2.gz LZEJIYTYOSLHIL-JOCHJYFZSA-N 1 2 449.576 4.112 50 0 IIAALO O=C(Cc1csc(-c2ccc(Cl)cc2)n1)NC[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000030937067 556515286 /nfs/dbraw/zinc/51/52/86/556515286.db2.gz CINRNKMRHWZIQZ-GOSISDBHSA-N 1 2 448.013 4.257 50 0 IIAALO Cc1nc(-c2ccc(C)cc2)c(CC(=O)NC[C@@H](c2cccs2)[NH+]2CCOCC2)s1 ZINC000030937029 556515289 /nfs/dbraw/zinc/51/52/89/556515289.db2.gz HPABNQRIMADGHF-IBGZPJMESA-N 1 2 441.622 4.221 50 0 IIAALO CCN1CC[NH+](CCCN(Cc2ccco2)C(=S)Nc2cccc(Cl)c2C)CC1 ZINC000022939353 556587276 /nfs/dbraw/zinc/58/72/76/556587276.db2.gz VQEOEOBHWYDDAJ-UHFFFAOYSA-N 1 2 435.037 4.468 50 0 IIAALO Cn1cc[nH+]c1[C@H](NC(=O)CCc1nc(-c2ccc(F)cc2)no1)c1ccc(Cl)cc1 ZINC000016262941 556595081 /nfs/dbraw/zinc/59/50/81/556595081.db2.gz IMGNSQCEFQXDEA-HXUWFJFHSA-N 1 2 439.878 4.101 50 0 IIAALO C[N@@H+]1C[C@@H](c2ccccc2Cl)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000036382169 556597934 /nfs/dbraw/zinc/59/79/34/556597934.db2.gz OXKPSTZIEWTELD-CNVLFFCLSA-N 1 2 444.918 4.478 50 0 IIAALO C[N@H+]1C[C@@H](c2ccccc2Cl)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000036382169 556597937 /nfs/dbraw/zinc/59/79/37/556597937.db2.gz OXKPSTZIEWTELD-CNVLFFCLSA-N 1 2 444.918 4.478 50 0 IIAALO O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2cc(N3CCCCC3)[nH+]cn2)CC1 ZINC000038528434 556613079 /nfs/dbraw/zinc/61/30/79/556613079.db2.gz VLIBNHNNKUMIAP-UHFFFAOYSA-N 1 2 427.552 4.096 50 0 IIAALO O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2cc(N3CCCCC3)nc[nH+]2)CC1 ZINC000038528434 556613080 /nfs/dbraw/zinc/61/30/80/556613080.db2.gz VLIBNHNNKUMIAP-UHFFFAOYSA-N 1 2 427.552 4.096 50 0 IIAALO COc1cc2nc(C[NH2+][C@@H](C)c3cc(F)c(Cl)cc3Cl)[nH]c(=O)c2cc1OC ZINC000016685212 556625430 /nfs/dbraw/zinc/62/54/30/556625430.db2.gz OYMFLJWJZCGASC-VIFPVBQESA-N 1 2 426.275 4.237 50 0 IIAALO COc1cc2nc(C[NH2+][C@H](C)c3cc(F)c(Cl)cc3Cl)[nH]c(=O)c2cc1OC ZINC000016685213 556625488 /nfs/dbraw/zinc/62/54/88/556625488.db2.gz OYMFLJWJZCGASC-SECBINFHSA-N 1 2 426.275 4.237 50 0 IIAALO Cc1nn(C)c(C)c1[C@H](C)NC(=O)C[N@H+]1Cc2cc(C)ccc2O[C@H](c2ccsc2)C1 ZINC000039353904 556628066 /nfs/dbraw/zinc/62/80/66/556628066.db2.gz IVACZMZUGLULSF-AOMKIAJQSA-N 1 2 438.597 4.220 50 0 IIAALO Cc1nn(C)c(C)c1[C@H](C)NC(=O)C[N@@H+]1Cc2cc(C)ccc2O[C@H](c2ccsc2)C1 ZINC000039353904 556628069 /nfs/dbraw/zinc/62/80/69/556628069.db2.gz IVACZMZUGLULSF-AOMKIAJQSA-N 1 2 438.597 4.220 50 0 IIAALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 ZINC000033758504 556630679 /nfs/dbraw/zinc/63/06/79/556630679.db2.gz IEYMAUFOFZKJOI-BUHFOSPRSA-N 1 2 426.564 4.355 50 0 IIAALO CC[N@H+](CCS(=O)(=O)c1ccc(Br)cc1)[C@H](C)c1cccc(OC)c1 ZINC000032927252 556656028 /nfs/dbraw/zinc/65/60/28/556656028.db2.gz IUGUHKOOPLNGNY-OAHLLOKOSA-N 1 2 426.376 4.315 50 0 IIAALO CC[N@@H+](CCS(=O)(=O)c1ccc(Br)cc1)[C@H](C)c1cccc(OC)c1 ZINC000032927252 556656030 /nfs/dbraw/zinc/65/60/30/556656030.db2.gz IUGUHKOOPLNGNY-OAHLLOKOSA-N 1 2 426.376 4.315 50 0 IIAALO O=C(NCc1cccnc1)c1ccc2cc[nH+]c(N3CCN(c4ccccc4F)CC3)c2c1 ZINC000065002323 556830718 /nfs/dbraw/zinc/83/07/18/556830718.db2.gz NOJWVXHDVBTJQD-UHFFFAOYSA-N 1 2 441.510 4.026 50 0 IIAALO Cc1sc2nc(SCc3ccccc3C)n(CCC[NH+]3CCOCC3)c(=O)c2c1C ZINC000019639160 556836632 /nfs/dbraw/zinc/83/66/32/556836632.db2.gz OGZWTWIDFCTHOK-UHFFFAOYSA-N 1 2 443.638 4.398 50 0 IIAALO O=C(COc1ccccc1)N(CCC[NH+]1CCOCC1)c1nc2c(cccc2Cl)s1 ZINC000022997418 556839475 /nfs/dbraw/zinc/83/94/75/556839475.db2.gz ZCAJMDFWIVMTCU-UHFFFAOYSA-N 1 2 445.972 4.084 50 0 IIAALO COc1ccc(-n2c(SCC(=O)c3ccc[nH]3)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000005635828 556841264 /nfs/dbraw/zinc/84/12/64/556841264.db2.gz SXWBGHKXNRWQJE-MRXNPFEDSA-N 1 2 425.558 4.126 50 0 IIAALO Cc1ccc2[nH]c(N3CCC[C@H](C(=O)NCc4cccc(Br)c4)C3)[nH+]c2c1 ZINC000033072222 556851881 /nfs/dbraw/zinc/85/18/81/556851881.db2.gz PAGXADYPOIFJDX-INIZCTEOSA-N 1 2 427.346 4.167 50 0 IIAALO Cc1ccc2[nH+]c(N3CCC[C@H](C(=O)NCc4cccc(Br)c4)C3)[nH]c2c1 ZINC000033072222 556851886 /nfs/dbraw/zinc/85/18/86/556851886.db2.gz PAGXADYPOIFJDX-INIZCTEOSA-N 1 2 427.346 4.167 50 0 IIAALO CCC(=O)c1ccc(OC[C@@H](O)C[NH+]2CCN(c3cc(Cl)ccc3Cl)CC2)cc1 ZINC000019831810 556927044 /nfs/dbraw/zinc/92/70/44/556927044.db2.gz AOTYMFFYYDAVHA-SFHVURJKSA-N 1 2 437.367 4.148 50 0 IIAALO O=C(NCC[NH+]1CCOCC1)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc21 ZINC000019850970 556930650 /nfs/dbraw/zinc/93/06/50/556930650.db2.gz HEEQDXQPMRCTLD-UHFFFAOYSA-N 1 2 430.335 4.271 50 0 IIAALO CC(C)c1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000019882236 556937258 /nfs/dbraw/zinc/93/72/58/556937258.db2.gz BFMGNVKBDJWHAI-XMMPIXPASA-N 1 2 446.547 4.184 50 0 IIAALO CCOc1ccc2nc(SCC(=O)N3CC[NH+](Cc4ccccc4)CC3)sc2c1 ZINC000019899303 556941439 /nfs/dbraw/zinc/94/14/39/556941439.db2.gz DLRSDQRMOXBEJA-UHFFFAOYSA-N 1 2 427.595 4.132 50 0 IIAALO C[N@@H+]1CCc2c(sc3nc(NCc4ccco4)n(-c4cccc(Cl)c4)c(=O)c32)C1 ZINC000020392640 557012838 /nfs/dbraw/zinc/01/28/38/557012838.db2.gz HBMXBESJAFIJNR-UHFFFAOYSA-N 1 2 426.929 4.294 50 0 IIAALO C[N@H+]1CCc2c(sc3nc(NCc4ccco4)n(-c4cccc(Cl)c4)c(=O)c32)C1 ZINC000020392640 557012839 /nfs/dbraw/zinc/01/28/39/557012839.db2.gz HBMXBESJAFIJNR-UHFFFAOYSA-N 1 2 426.929 4.294 50 0 IIAALO COc1ccc(NC(=O)CSc2nc(SC)nc3sc4c(c32)CC[N@@H+](C)C4)cc1 ZINC000020395217 557013416 /nfs/dbraw/zinc/01/34/16/557013416.db2.gz VXFXMDZJQPWCIZ-UHFFFAOYSA-N 1 2 446.623 4.141 50 0 IIAALO COc1ccc(NC(=O)CSc2nc(SC)nc3sc4c(c32)CC[N@H+](C)C4)cc1 ZINC000020395217 557013419 /nfs/dbraw/zinc/01/34/19/557013419.db2.gz VXFXMDZJQPWCIZ-UHFFFAOYSA-N 1 2 446.623 4.141 50 0 IIAALO NC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153777 557028667 /nfs/dbraw/zinc/02/86/67/557028667.db2.gz WXXSECPQMQRABJ-UHFFFAOYSA-N 1 2 425.941 4.311 50 0 IIAALO NC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153777 557028670 /nfs/dbraw/zinc/02/86/70/557028670.db2.gz WXXSECPQMQRABJ-UHFFFAOYSA-N 1 2 425.941 4.311 50 0 IIAALO O[C@H](COc1ccc(Cl)cc1)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022925044 557048060 /nfs/dbraw/zinc/04/80/60/557048060.db2.gz VQHAOQQISZFQJS-DEOSSOPVSA-N 1 2 436.983 4.487 50 0 IIAALO O=C(NCc1ccc(N2CCCCCC2)[nH+]c1)Nc1cc(N2CCCC2=O)ccc1F ZINC000048314665 557064641 /nfs/dbraw/zinc/06/46/41/557064641.db2.gz VWYHUFJXUGSLMK-UHFFFAOYSA-N 1 2 425.508 4.050 50 0 IIAALO Cc1ccc([C@H](C)NC(=O)C[N@@H+]2CCc3ccccc3[C@@H]2C(=O)N2CCC(C)CC2)c(C)c1 ZINC000033312893 557097458 /nfs/dbraw/zinc/09/74/58/557097458.db2.gz VWKUODNEDFVZNT-WXVAWEFUSA-N 1 2 447.623 4.339 50 0 IIAALO Cc1ccc([C@H](C)NC(=O)C[N@H+]2CCc3ccccc3[C@@H]2C(=O)N2CCC(C)CC2)c(C)c1 ZINC000033312893 557097463 /nfs/dbraw/zinc/09/74/63/557097463.db2.gz VWKUODNEDFVZNT-WXVAWEFUSA-N 1 2 447.623 4.339 50 0 IIAALO COc1ccc(NC(=O)C[NH+]2CCC(c3nc(-c4ccc(F)cc4)no3)CC2)cc1Cl ZINC000049403438 557098858 /nfs/dbraw/zinc/09/88/58/557098858.db2.gz YWZAJJMXAXDSGU-UHFFFAOYSA-N 1 2 444.894 4.356 50 0 IIAALO O=C(c1ccccc1COc1ccccc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023881191 557122660 /nfs/dbraw/zinc/12/26/60/557122660.db2.gz ZNUOIKBHAHKYEN-UHFFFAOYSA-N 1 2 428.532 4.159 50 0 IIAALO Cc1cc(Sc2nnc(C[NH+]3CCCCC3)n2-c2ccc(OC(F)F)cc2)nc(C)n1 ZINC000024748368 557133246 /nfs/dbraw/zinc/13/32/46/557133246.db2.gz CJFODSDAELQOPD-UHFFFAOYSA-N 1 2 446.527 4.413 50 0 IIAALO COc1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc(Cl)c1OC(C)C ZINC000024302158 557143543 /nfs/dbraw/zinc/14/35/43/557143543.db2.gz HKPGZGJKUCURFR-UHFFFAOYSA-N 1 2 444.959 4.029 50 0 IIAALO Cc1ccc(Cl)c(N2CC[NH+](CCCn3c(=O)c4ccccc4[nH]c3=S)CC2)c1 ZINC000016399640 557150421 /nfs/dbraw/zinc/15/04/21/557150421.db2.gz HHOPAWPXPCOELF-UHFFFAOYSA-N 1 2 428.989 4.233 50 0 IIAALO O=C(Cc1csc2nc(-c3ccccc3)cn12)Nc1ccccc1C[NH+]1CCOCC1 ZINC000070007710 557261621 /nfs/dbraw/zinc/26/16/21/557261621.db2.gz MSGODFOPHSYGCL-UHFFFAOYSA-N 1 2 432.549 4.076 50 0 IIAALO CC(=O)c1ccc(N2CCN(c3c(C(=O)N4CCCCC4)c[nH+]c4ccccc43)CC2)cc1 ZINC000072328381 557364842 /nfs/dbraw/zinc/36/48/42/557364842.db2.gz LMCGKCFZXRKKHW-UHFFFAOYSA-N 1 2 442.563 4.390 50 0 IIAALO CCOC(=O)[C@@H](C)[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)CC(C)C ZINC000004925184 557408842 /nfs/dbraw/zinc/40/88/42/557408842.db2.gz FYQYQFBOBLTLIT-OAQYLSRUSA-N 1 2 428.573 4.069 50 0 IIAALO CCOC(=O)[C@@H](C)[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)CC(C)C ZINC000004925184 557408846 /nfs/dbraw/zinc/40/88/46/557408846.db2.gz FYQYQFBOBLTLIT-OAQYLSRUSA-N 1 2 428.573 4.069 50 0 IIAALO COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(F)cc3F)[NH+]3CCCC3)no2)cc1 ZINC000227155739 557812655 /nfs/dbraw/zinc/81/26/55/557812655.db2.gz QWXMCJGFZWVKTP-NRFANRHFSA-N 1 2 427.451 4.195 50 0 IIAALO COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cc(C)[nH+]c(C)c2)ccc1C ZINC000084190133 568796000 /nfs/dbraw/zinc/79/60/00/568796000.db2.gz PRKXWTRKEJCLSU-UHFFFAOYSA-N 1 2 425.510 4.069 50 0 IIAALO COc1ccc(NC(=O)C[N@H+]2CC=C(c3cnn(-c4ccc(C)c(C)c4)c3)CC2)c(OC)c1 ZINC000015862805 568849138 /nfs/dbraw/zinc/84/91/38/568849138.db2.gz RTWIMTZCRGXJJN-UHFFFAOYSA-N 1 2 446.551 4.234 50 0 IIAALO COc1ccc(NC(=O)C[N@@H+]2CC=C(c3cnn(-c4ccc(C)c(C)c4)c3)CC2)c(OC)c1 ZINC000015862805 568849140 /nfs/dbraw/zinc/84/91/40/568849140.db2.gz RTWIMTZCRGXJJN-UHFFFAOYSA-N 1 2 446.551 4.234 50 0 IIAALO CC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000245310386 568914637 /nfs/dbraw/zinc/91/46/37/568914637.db2.gz IRFGYOQMQZJKTO-WTGUMLROSA-N 1 2 427.287 4.098 50 0 IIAALO CC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000245310386 568914638 /nfs/dbraw/zinc/91/46/38/568914638.db2.gz IRFGYOQMQZJKTO-WTGUMLROSA-N 1 2 427.287 4.098 50 0 IIAALO CN(C[C@H](c1cccs1)[NH+]1CCOCC1)C(=O)Nc1cccc(OCC(F)(F)F)c1 ZINC000089340171 568920900 /nfs/dbraw/zinc/92/09/00/568920900.db2.gz UBWJTTOCXMRCKI-QGZVFWFLSA-N 1 2 443.491 4.226 50 0 IIAALO O=C(N[C@H]1CCCc2ccccc21)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2)CC1 ZINC000036252431 568984387 /nfs/dbraw/zinc/98/43/87/568984387.db2.gz WTFVHCFUCHMJLU-UIOOFZCWSA-N 1 2 445.607 4.197 50 0 IIAALO CCc1cc(N2CCCC[C@H]2C)nc(SCc2ccc(C(=O)NCCOC)cc2)[nH+]1 ZINC000006802230 568995619 /nfs/dbraw/zinc/99/56/19/568995619.db2.gz BYFGJQOANWDEKN-QGZVFWFLSA-N 1 2 428.602 4.086 50 0 IIAALO COc1ccc(-c2noc(C3CC[NH+](CC(=O)Nc4cc(F)ccc4Cl)CC3)n2)cc1 ZINC000065184190 569114068 /nfs/dbraw/zinc/11/40/68/569114068.db2.gz JMLYGICNVYJUQH-UHFFFAOYSA-N 1 2 444.894 4.356 50 0 IIAALO Cc1oc2c(c1C(=O)N1CCN(c3ccccc3)CC1)C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000065291965 569130595 /nfs/dbraw/zinc/13/05/95/569130595.db2.gz XJSPRJXQXGZSPD-UHFFFAOYSA-N 1 2 433.527 4.248 50 0 IIAALO Cc1oc2c(c1C(=O)N1CCN(c3ccccc3)CC1)C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000065291965 569130596 /nfs/dbraw/zinc/13/05/96/569130596.db2.gz XJSPRJXQXGZSPD-UHFFFAOYSA-N 1 2 433.527 4.248 50 0 IIAALO Cc1nc(-n2ccnc2)cc(Nc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)[nH+]1 ZINC000036705809 569134562 /nfs/dbraw/zinc/13/45/62/569134562.db2.gz SDCPMTCNRONEDR-UHFFFAOYSA-N 1 2 440.916 4.169 50 0 IIAALO O=S(=O)(NCCCC[N@@H+]1CCO[C@@H](c2ccccc2)C1)c1cc(Cl)ccc1Cl ZINC000036700359 569135333 /nfs/dbraw/zinc/13/53/33/569135333.db2.gz WBGZEABEKPQTBZ-LJQANCHMSA-N 1 2 443.396 4.125 50 0 IIAALO O=S(=O)(NCCCC[N@H+]1CCO[C@@H](c2ccccc2)C1)c1cc(Cl)ccc1Cl ZINC000036700359 569135334 /nfs/dbraw/zinc/13/53/34/569135334.db2.gz WBGZEABEKPQTBZ-LJQANCHMSA-N 1 2 443.396 4.125 50 0 IIAALO COc1cc(NC(=O)C[N@H+](C)[C@]2(c3ccccc3)CCCCC2=O)c(OC)cc1Cl ZINC000170607264 569144251 /nfs/dbraw/zinc/14/42/51/569144251.db2.gz GRPFWEOGBASDEX-QHCPKHFHSA-N 1 2 430.932 4.266 50 0 IIAALO COc1cc(NC(=O)C[N@@H+](C)[C@]2(c3ccccc3)CCCCC2=O)c(OC)cc1Cl ZINC000170607264 569144253 /nfs/dbraw/zinc/14/42/53/569144253.db2.gz GRPFWEOGBASDEX-QHCPKHFHSA-N 1 2 430.932 4.266 50 0 IIAALO COc1ccc2c(C)c(CCC(=O)N[C@H](C)c3ccc(-n4cc[nH+]c4)cc3)c(=O)oc2c1 ZINC000014080948 569157806 /nfs/dbraw/zinc/15/78/06/569157806.db2.gz QXDWMPSDWXWKFI-QGZVFWFLSA-N 1 2 431.492 4.106 50 0 IIAALO O=S1(=O)CCC(C[NH+]2CCN(Cc3ccc(-c4ccccc4Cl)s3)CC2)CC1 ZINC000089821259 569165245 /nfs/dbraw/zinc/16/52/45/569165245.db2.gz CQZWMMWVYIMRSR-UHFFFAOYSA-N 1 2 439.046 4.011 50 0 IIAALO Cc1cc(C(=O)C[N@H+](Cc2cccc(Cl)c2)C(C)C)c(C)n1[C@H]1CCS(=O)(=O)C1 ZINC000079018454 569322220 /nfs/dbraw/zinc/32/22/20/569322220.db2.gz LYHAJQCYFRRTDT-FQEVSTJZSA-N 1 2 437.005 4.211 50 0 IIAALO Cc1cc(C(=O)C[N@@H+](Cc2cccc(Cl)c2)C(C)C)c(C)n1[C@H]1CCS(=O)(=O)C1 ZINC000079018454 569322221 /nfs/dbraw/zinc/32/22/21/569322221.db2.gz LYHAJQCYFRRTDT-FQEVSTJZSA-N 1 2 437.005 4.211 50 0 IIAALO O=C(NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 ZINC000056945611 569427917 /nfs/dbraw/zinc/42/79/17/569427917.db2.gz WMBXOIFUZHWEAI-NRFANRHFSA-N 1 2 427.907 4.365 50 0 IIAALO CCN1C[C@@H](C[N@H+](C)Cc2nnc(-c3c(C)onc3-c3ccccc3)o2)Oc2ccccc21 ZINC000057293256 569430414 /nfs/dbraw/zinc/43/04/14/569430414.db2.gz PIKCNCZDICUXOW-LJQANCHMSA-N 1 2 445.523 4.419 50 0 IIAALO CCN1C[C@@H](C[N@@H+](C)Cc2nnc(-c3c(C)onc3-c3ccccc3)o2)Oc2ccccc21 ZINC000057293256 569430415 /nfs/dbraw/zinc/43/04/15/569430415.db2.gz PIKCNCZDICUXOW-LJQANCHMSA-N 1 2 445.523 4.419 50 0 IIAALO COc1ccccc1OCc1ccc(C(=O)Nc2ccc(OCCn3cc[nH+]c3)cc2)o1 ZINC000058004076 569444523 /nfs/dbraw/zinc/44/45/23/569444523.db2.gz CXHPWHCESBUJNK-UHFFFAOYSA-N 1 2 433.464 4.395 50 0 IIAALO CC[C@@H](c1nnc(SCC(=O)Nc2cccnc2Cl)n1Cc1ccccc1)[NH+](C)C ZINC000003551392 569453869 /nfs/dbraw/zinc/45/38/69/569453869.db2.gz KMQFAQORDANNHP-KRWDZBQOSA-N 1 2 444.992 4.118 50 0 IIAALO COC(=O)C[C@@H](NC(=O)c1ccc(OCc2cn3cccc(C)c3[nH+]2)cc1)c1ccccc1 ZINC000008725271 569472119 /nfs/dbraw/zinc/47/21/19/569472119.db2.gz JDYQXAGWPYZSQU-HSZRJFAPSA-N 1 2 443.503 4.256 50 0 IIAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1ccc(F)cc1 ZINC000040050789 569484215 /nfs/dbraw/zinc/48/42/15/569484215.db2.gz CDZRKROUODWENE-JOCHJYFZSA-N 1 2 428.467 4.331 50 0 IIAALO O=C(C[N@@H+]1CCC[C@@H](C(=O)Nc2nccs2)C1)Nc1ccc(Cl)cc1C(F)(F)F ZINC000040149647 569492548 /nfs/dbraw/zinc/49/25/48/569492548.db2.gz YKQFDMMGKYTJRW-LLVKDONJSA-N 1 2 446.882 4.105 50 0 IIAALO O=C(C[N@H+]1CCC[C@@H](C(=O)Nc2nccs2)C1)Nc1ccc(Cl)cc1C(F)(F)F ZINC000040149647 569492549 /nfs/dbraw/zinc/49/25/49/569492549.db2.gz YKQFDMMGKYTJRW-LLVKDONJSA-N 1 2 446.882 4.105 50 0 IIAALO COc1ccc(S(=O)(=O)Nc2cc(-c3cn4cccc(C)c4[nH+]3)ccc2C)cc1OC ZINC000009184814 569510008 /nfs/dbraw/zinc/51/00/08/569510008.db2.gz XUNYGIDKGZGSDW-UHFFFAOYSA-N 1 2 437.521 4.436 50 0 IIAALO CCN(CC)C(=O)CSc1nnc(SCc2cn3cc(Cl)ccc3[nH+]2)s1 ZINC000009350344 569524801 /nfs/dbraw/zinc/52/48/01/569524801.db2.gz HSXBTAZOIULWBS-UHFFFAOYSA-N 1 2 428.008 4.092 50 0 IIAALO CCOC(=O)[C@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)c1ccccc1 ZINC000009468302 569538630 /nfs/dbraw/zinc/53/86/30/569538630.db2.gz HSDRNBBBJSXAJR-DNVCBOLYSA-N 1 2 428.533 4.426 50 0 IIAALO COc1ccc(Cl)cc1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(F)cc1 ZINC000009517661 569543684 /nfs/dbraw/zinc/54/36/84/569543684.db2.gz RVTOILWMYCGWKA-UHFFFAOYSA-N 1 2 443.891 4.347 50 0 IIAALO CC(=O)Nc1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(C)cc2C)cc1 ZINC000009517758 569543794 /nfs/dbraw/zinc/54/37/94/569543794.db2.gz BEYVERAYOBRHPU-UHFFFAOYSA-N 1 2 446.536 4.122 50 0 IIAALO COc1ccc([C@H](NC(=O)CCc2ncc(-c3ccccc3F)o2)c2[nH+]ccn2C)cc1 ZINC000010322918 569580953 /nfs/dbraw/zinc/58/09/53/569580953.db2.gz BLHFNKUIJKJGFB-QHCPKHFHSA-N 1 2 434.471 4.061 50 0 IIAALO COc1cccc(C(=O)N(CCCn2cc[nH+]c2)c2nc3ccc(F)cc3s2)c1OC ZINC000010381560 569581577 /nfs/dbraw/zinc/58/15/77/569581577.db2.gz JLRNWGURYNDHCV-UHFFFAOYSA-N 1 2 440.500 4.386 50 0 IIAALO COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=S)N[C@H]1c1ccc(-n2cc[nH+]c2)cc1 ZINC000010355812 132247046 /nfs/dbraw/zinc/24/70/46/132247046.db2.gz MNIWSCFYGMLSHP-FQEVSTJZSA-N 1 2 438.940 4.409 50 0 IIAALO O=C1C[C@@H]([NH+]2CCN(c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000008855031 132296190 /nfs/dbraw/zinc/29/61/90/132296190.db2.gz RBBKVGZTVNKVDT-GOSISDBHSA-N 1 2 438.742 4.101 50 0 IIAALO CCOc1ccc([C@@H](CNc2ncnc3sc(C)c(C)c32)[NH+]2CCOCC2)cc1OC ZINC000014251369 521229281 /nfs/dbraw/zinc/22/92/81/521229281.db2.gz ZTKWSYSANFVRFR-GOSISDBHSA-N 1 2 442.585 4.201 50 0 IIAALO CCCc1nc2sc3c(c2c(N2CCN(c4ccc(F)cc4)CC2)n1)CC[N@H+](CC)C3 ZINC000035892911 521543239 /nfs/dbraw/zinc/54/32/39/521543239.db2.gz KKHHRCXJYLSYNB-UHFFFAOYSA-N 1 2 439.604 4.488 50 0 IIAALO CCCc1nc2sc3c(c2c(N2CCN(c4ccc(F)cc4)CC2)n1)CC[N@@H+](CC)C3 ZINC000035892911 521543246 /nfs/dbraw/zinc/54/32/46/521543246.db2.gz KKHHRCXJYLSYNB-UHFFFAOYSA-N 1 2 439.604 4.488 50 0 IIAALO COc1cc(Br)c(CC(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)cc1OC ZINC000012540925 522022724 /nfs/dbraw/zinc/02/27/24/522022724.db2.gz ZNMDOYZRACFDKK-CQSZACIVSA-N 1 2 444.329 4.072 50 0 IIAALO COc1cc(C(=O)N2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)cc(Cl)c1OC ZINC000012393107 522081590 /nfs/dbraw/zinc/08/15/90/522081590.db2.gz XUEKVZQHWRVEFU-UHFFFAOYSA-N 1 2 442.865 4.334 50 0 IIAALO COc1cc(OC)c(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1Cl ZINC000012766555 522801760 /nfs/dbraw/zinc/80/17/60/522801760.db2.gz RSDMGQMUZIBJDK-GOSISDBHSA-N 1 2 446.931 4.294 50 0 IIAALO COc1cc(OC)c(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1Cl ZINC000012766555 522801767 /nfs/dbraw/zinc/80/17/67/522801767.db2.gz RSDMGQMUZIBJDK-GOSISDBHSA-N 1 2 446.931 4.294 50 0 IIAALO COc1cc(OC)cc([C@H](NC(=O)CCOc2cccc3ccccc32)c2[nH+]ccn2C)c1 ZINC000012544404 522884000 /nfs/dbraw/zinc/88/40/00/522884000.db2.gz WVMMRBCYNCVWGD-VWLOTQADSA-N 1 2 445.519 4.265 50 0 IIAALO COc1cc2nc(C[NH2+][C@H](c3ccccc3)c3ccc(C)c(C)c3)[nH]c(=O)c2cc1OC ZINC000012769752 523067381 /nfs/dbraw/zinc/06/73/81/523067381.db2.gz FUWCRFXRQNCKFV-RUZDIDTESA-N 1 2 429.520 4.436 50 0 IIAALO CCn1c(C)cc(O)c([C@@H](c2ccc(F)cc2)[NH+]2CCN(c3ccccc3F)CC2)c1=O ZINC000022697189 523138574 /nfs/dbraw/zinc/13/85/74/523138574.db2.gz VEESJVBQUWWSSZ-XMMPIXPASA-N 1 2 439.506 4.072 50 0 IIAALO CCn1c(C)cc(O)c([C@H](c2cccc(F)c2)[NH+]2CCN(c3ccccc3F)CC2)c1=O ZINC000022697134 523141213 /nfs/dbraw/zinc/14/12/13/523141213.db2.gz QEWDCNLLZFFBFU-DEOSSOPVSA-N 1 2 439.506 4.072 50 0 IIAALO CC[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2c(=O)[nH]c(=S)n(-c3ccc(OC)cc3)c2O)[NH2+]1 ZINC000012895507 523407155 /nfs/dbraw/zinc/40/71/55/523407155.db2.gz PKELPGGWOLFROF-ZSEKCTLFSA-N 1 2 448.548 4.104 50 0 biogenic IIAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)COCc2ccccc2)CC1 ZINC000035889786 523710010 /nfs/dbraw/zinc/71/00/10/523710010.db2.gz ITPNNWQINKGWBB-UHFFFAOYSA-N 1 2 444.579 4.188 50 0 IIAALO COc1ccc(C(=O)N[C@@H](C)[C@@H](c2cccs2)[NH+]2CCN(Cc3ccccc3)CC2)cc1 ZINC000022784982 523719759 /nfs/dbraw/zinc/71/97/59/523719759.db2.gz VYXYANQBSOESGI-CPJSRVTESA-N 1 2 449.620 4.434 50 0 IIAALO COc1ccc(C2=NN(C(=O)C[N@@H+]3CCC[C@@H]3c3cccn3C)[C@@H](c3ccco3)C2)cc1 ZINC000012753720 523875009 /nfs/dbraw/zinc/87/50/09/523875009.db2.gz SJAHRBUXNUSHEQ-DHIUTWEWSA-N 1 2 432.524 4.142 50 0 IIAALO COc1ccc(C2=NN(C(=O)C[N@H+]3CCC[C@@H]3c3cccn3C)[C@@H](c3ccco3)C2)cc1 ZINC000012753720 523875014 /nfs/dbraw/zinc/87/50/14/523875014.db2.gz SJAHRBUXNUSHEQ-DHIUTWEWSA-N 1 2 432.524 4.142 50 0 IIAALO COc1ccc(CC[N@H+](C)Cn2nc(C=Cc3ccc(F)cc3)[nH]c2=S)cc1OC ZINC000012878569 523939916 /nfs/dbraw/zinc/93/99/16/523939916.db2.gz OYFLNFKQKKNZTK-YRNVUSSQSA-N 1 2 428.533 4.399 50 0 IIAALO COc1ccc(CC[N@@H+](C)Cn2nc(C=Cc3ccc(F)cc3)[nH]c2=S)cc1OC ZINC000012878569 523939920 /nfs/dbraw/zinc/93/99/20/523939920.db2.gz OYFLNFKQKKNZTK-YRNVUSSQSA-N 1 2 428.533 4.399 50 0 IIAALO COc1ccc(C[N@@H+]2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)c(OC)c1OC ZINC000012159197 524035446 /nfs/dbraw/zinc/03/54/46/524035446.db2.gz YPWQQWXOCMNDLC-HSZRJFAPSA-N 1 2 449.547 4.383 50 0 IIAALO COc1ccc(C[N@H+]2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)c(OC)c1OC ZINC000012159197 524035448 /nfs/dbraw/zinc/03/54/48/524035448.db2.gz YPWQQWXOCMNDLC-HSZRJFAPSA-N 1 2 449.547 4.383 50 0 IIAALO COc1cccc([C@H](NC(=O)COc2ccccc2Cc2ccccc2)c2[nH+]ccn2C)c1 ZINC000012520397 524163071 /nfs/dbraw/zinc/16/30/71/524163071.db2.gz IRZHKWCVCNQXNR-SANMLTNESA-N 1 2 441.531 4.304 50 0 IIAALO C[C@@H](C(=O)Nc1ccc(Br)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022783109 524247892 /nfs/dbraw/zinc/24/78/92/524247892.db2.gz LUSHJFBCCYEVED-MOTZXUDYSA-N 1 2 428.374 4.107 50 0 IIAALO Cc1cccc(CS(=O)(=O)NC[C@@H](c2ccsc2)[N@@H+]2CCc3ccccc3C2)c1 ZINC000022767559 524451648 /nfs/dbraw/zinc/45/16/48/524451648.db2.gz TZFSVVWAIFBAET-QHCPKHFHSA-N 1 2 426.607 4.276 50 0 IIAALO Cc1cccc(CS(=O)(=O)NC[C@@H](c2ccsc2)[N@H+]2CCc3ccccc3C2)c1 ZINC000022767559 524451659 /nfs/dbraw/zinc/45/16/59/524451659.db2.gz TZFSVVWAIFBAET-QHCPKHFHSA-N 1 2 426.607 4.276 50 0 IIAALO Cc1cccc(Cn2cccc2CN(CC[NH+]2CCOCC2)Cc2cc(F)ccc2F)c1 ZINC000035844713 524494226 /nfs/dbraw/zinc/49/42/26/524494226.db2.gz BGRRJDYQPBYREO-UHFFFAOYSA-N 1 2 439.550 4.457 50 0 IIAALO COc1ccccc1N1CCN(c2nc(C3CCC3)[nH+]c3cc(OC)c(OC)cc32)CC1 ZINC000001010444 524564004 /nfs/dbraw/zinc/56/40/04/524564004.db2.gz TYVVZRKDKNAKQL-UHFFFAOYSA-N 1 2 434.540 4.250 50 0 IIAALO C[C@@H](CNC(=O)[C@@H](C)Sc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)c1ccccc1 ZINC000021602680 524695355 /nfs/dbraw/zinc/69/53/55/524695355.db2.gz ZKKZXDGNJIORBF-JKSUJKDBSA-N 1 2 435.528 4.355 50 0 IIAALO COc1ccc(OCc2cc(C(=O)N(Cc3[nH+]ccn3C)C(C)C)no2)c2ccccc12 ZINC000012209339 524973536 /nfs/dbraw/zinc/97/35/36/524973536.db2.gz NKAYHYXLORBALQ-UHFFFAOYSA-N 1 2 434.496 4.200 50 0 IIAALO Cc1cc(N2CCN([C@H](C)C(=O)Nc3c(Cl)cccc3Cl)CC2)nc(C(C)C)[nH+]1 ZINC000012795058 525083504 /nfs/dbraw/zinc/08/35/04/525083504.db2.gz CDRPVNRZBCRYJH-OAHLLOKOSA-N 1 2 436.387 4.364 50 0 IIAALO Cc1ccc(-c2nn(CN3CC[NH+](Cc4ccc(Cl)cc4)CC3)c(=S)n2C)cc1 ZINC000022918108 525841843 /nfs/dbraw/zinc/84/18/43/525841843.db2.gz CWFPSUKBAWXANB-UHFFFAOYSA-N 1 2 428.005 4.355 50 0 IIAALO Cc1cc(C(=O)C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)c(C)n1Cc1ccccc1 ZINC000057286346 526203842 /nfs/dbraw/zinc/20/38/42/526203842.db2.gz ASTJNNRZQRSKDO-UHFFFAOYSA-N 1 2 435.612 4.451 50 0 IIAALO Cc1nnc2n1c1sc3c(c1c(=O)n2Cc1ccccc1)CC[N@@H+](Cc1ccccc1)C3 ZINC000020813238 526422290 /nfs/dbraw/zinc/42/22/90/526422290.db2.gz UMFTXWDFJYEHME-UHFFFAOYSA-N 1 2 441.560 4.021 50 0 IIAALO Cc1nnc2n1c1sc3c(c1c(=O)n2Cc1ccccc1)CC[N@H+](Cc1ccccc1)C3 ZINC000020813238 526422295 /nfs/dbraw/zinc/42/22/95/526422295.db2.gz UMFTXWDFJYEHME-UHFFFAOYSA-N 1 2 441.560 4.021 50 0 IIAALO c1cn(-c2ccc(CNc3nc(-c4cccnc4)nc4sc5c(c43)CCC5)cn2)c[nH+]1 ZINC000022136148 526523302 /nfs/dbraw/zinc/52/33/02/526523302.db2.gz XCQUEPPORKRQIO-UHFFFAOYSA-N 1 2 425.521 4.435 50 0 IIAALO O=C(c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013121192 526723325 /nfs/dbraw/zinc/72/33/25/526723325.db2.gz YFMOXSDFLLSQEJ-VWLOTQADSA-N 1 2 426.516 4.099 50 0 IIAALO O=C(C[NH+]1CCC(C(=O)N2CCCCCC2)CC1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000012884797 526726095 /nfs/dbraw/zinc/72/60/95/526726095.db2.gz AIBLKGAXUJGHQR-UHFFFAOYSA-N 1 2 445.913 4.412 50 0 IIAALO O=C(N[C@@H](C[NH+]1CCOCC1)c1ccccc1)c1ccc2noc(-c3ccccc3)c2c1 ZINC000023968427 526858436 /nfs/dbraw/zinc/85/84/36/526858436.db2.gz UAAWMSSNEKXWFK-DEOSSOPVSA-N 1 2 427.504 4.298 50 0 IIAALO O=S(=O)(Cc1ccccc1F)NC[C@@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1 ZINC000022767568 527199127 /nfs/dbraw/zinc/19/91/27/527199127.db2.gz UDDSEVOLRILWQJ-QFIPXVFZSA-N 1 2 430.570 4.106 50 0 IIAALO O=S(=O)(Cc1ccccc1F)NC[C@@H](c1ccsc1)[N@H+]1CCc2ccccc2C1 ZINC000022767568 527199132 /nfs/dbraw/zinc/19/91/32/527199132.db2.gz UDDSEVOLRILWQJ-QFIPXVFZSA-N 1 2 430.570 4.106 50 0 IIAALO O=S(=O)(c1cc(Cl)ccc1Cl)N1CC[NH+](Cc2cccc3cccnc32)CC1 ZINC000024207128 527265201 /nfs/dbraw/zinc/26/52/01/527265201.db2.gz QXUSDSJMJBRGFM-UHFFFAOYSA-N 1 2 436.364 4.048 50 0 IIAALO O=c1nc(CN2CC[NH+](Cc3cccs3)CC2)[nH]c2scc(-c3ccc(F)cc3)c21 ZINC000022787913 527438247 /nfs/dbraw/zinc/43/82/47/527438247.db2.gz UDRFHHRJPXSAAR-UHFFFAOYSA-N 1 2 440.569 4.170 50 0 IIAALO C[NH+]1CCN(c2c(F)cc(C(=O)Nc3nc(-c4ccccc4)cs3)c(F)c2F)CC1 ZINC000009184951 536418336 /nfs/dbraw/zinc/41/83/36/536418336.db2.gz CPSBKGYEASGYBK-UHFFFAOYSA-N 1 2 432.471 4.232 50 0 IIAALO Cc1ccc(NC(=O)c2coc(CN3CC[NH+](Cc4ccc(F)cc4)CC3)n2)cc1Cl ZINC000034678312 555797208 /nfs/dbraw/zinc/79/72/08/555797208.db2.gz MBMLGAZVCUKHCX-UHFFFAOYSA-N 1 2 442.922 4.346 50 0 IIAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccco4)cc3n2)cc1 ZINC000002858733 555843292 /nfs/dbraw/zinc/84/32/92/555843292.db2.gz PRZXUMQQSUPQBV-UHFFFAOYSA-N 1 2 448.552 4.295 50 0 IIAALO Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCn4cc[nH+]c4)cc3n2)cc1C ZINC000008670264 556198188 /nfs/dbraw/zinc/19/81/88/556198188.db2.gz WMNBSHHOYRSXRQ-UHFFFAOYSA-N 1 2 442.445 4.049 50 0 IIAALO O=S1(=O)C[C@H]2[C@@H](C1)[NH+]=C(SCCCc1ccccc1)N2Cc1ccccc1Cl ZINC000009419804 556289223 /nfs/dbraw/zinc/28/92/23/556289223.db2.gz HKLUABPLXJLMBF-UXHICEINSA-N 1 2 435.014 4.043 50 0 IIAALO COc1cc(C)c(C[NH+]2CCN([C@H](C)c3nnc(-c4ccc(F)cc4)o3)CC2)cc1OC ZINC000022925569 556348089 /nfs/dbraw/zinc/34/80/89/556348089.db2.gz FZIZGLYONPZGBE-QGZVFWFLSA-N 1 2 440.519 4.080 50 0 IIAALO O=C(C1CC[NH+](Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1)N1CCCCC1 ZINC000011813952 556357114 /nfs/dbraw/zinc/35/71/14/556357114.db2.gz QKNJYXHWDCWKQJ-UHFFFAOYSA-N 1 2 444.579 4.474 50 0 IIAALO CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1C[N@@H+]1CCC[C@@H]1c1nccs1 ZINC000011820386 556362308 /nfs/dbraw/zinc/36/23/08/556362308.db2.gz ZPIHXDTXYCPSAN-LJQANCHMSA-N 1 2 431.565 4.400 50 0 IIAALO CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1C[N@H+]1CCC[C@@H]1c1nccs1 ZINC000011820386 556362310 /nfs/dbraw/zinc/36/23/10/556362310.db2.gz ZPIHXDTXYCPSAN-LJQANCHMSA-N 1 2 431.565 4.400 50 0 IIAALO O=c1[nH]c2ccccc2n1C1CC[NH+](Cc2nnc(-c3cc4c(s3)CCCC4)o2)CC1 ZINC000014138722 556375905 /nfs/dbraw/zinc/37/59/05/556375905.db2.gz SLKQVRPTXPQKEA-UHFFFAOYSA-N 1 2 435.553 4.157 50 0 IIAALO COc1ccccc1[C@H]1C[N@H+](CC(=O)N(C)[C@@H](C)c2nccs2)Cc2ccccc2O1 ZINC000011969224 556382254 /nfs/dbraw/zinc/38/22/54/556382254.db2.gz INGICHJDQCTECO-HTAPYJJXSA-N 1 2 437.565 4.307 50 0 IIAALO COc1ccccc1[C@H]1C[N@@H+](CC(=O)N(C)[C@@H](C)c2nccs2)Cc2ccccc2O1 ZINC000011969224 556382259 /nfs/dbraw/zinc/38/22/59/556382259.db2.gz INGICHJDQCTECO-HTAPYJJXSA-N 1 2 437.565 4.307 50 0 IIAALO O=C(c1ccccn1)[C@H]1CCC[N@@H+](Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)C1 ZINC000012023872 556387372 /nfs/dbraw/zinc/38/73/72/556387372.db2.gz VYCYPOHAAHIFNH-INIZCTEOSA-N 1 2 430.430 4.169 50 0 IIAALO O=C(c1ccccn1)[C@H]1CCC[N@H+](Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)C1 ZINC000012023872 556387379 /nfs/dbraw/zinc/38/73/79/556387379.db2.gz VYCYPOHAAHIFNH-INIZCTEOSA-N 1 2 430.430 4.169 50 0 IIAALO Cc1cc(N2CCN([C@H](C)c3nc(-c4ccc(Cl)cc4)no3)CC2)nc(C(C)C)[nH+]1 ZINC000032830000 556416789 /nfs/dbraw/zinc/41/67/89/556416789.db2.gz MKDIRQIASWFTAQ-MRXNPFEDSA-N 1 2 426.952 4.495 50 0 IIAALO CCc1ccc2c(C[N@H+](CCOC)Cc3nnc(-c4cccs4)o3)cc(=O)oc2c1 ZINC000032665044 556417074 /nfs/dbraw/zinc/41/70/74/556417074.db2.gz HSTWKIYBVFURIH-UHFFFAOYSA-N 1 2 425.510 4.116 50 0 IIAALO CCc1ccc2c(C[N@@H+](CCOC)Cc3nnc(-c4cccs4)o3)cc(=O)oc2c1 ZINC000032665044 556417077 /nfs/dbraw/zinc/41/70/77/556417077.db2.gz HSTWKIYBVFURIH-UHFFFAOYSA-N 1 2 425.510 4.116 50 0 IIAALO COc1cccc(NC(=O)C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)c1 ZINC000012978550 556423170 /nfs/dbraw/zinc/42/31/70/556423170.db2.gz MQBMCTAXAXGLGH-SANMLTNESA-N 1 2 432.520 4.299 50 0 IIAALO COc1cccc(NC(=O)C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)c1 ZINC000012978550 556423172 /nfs/dbraw/zinc/42/31/72/556423172.db2.gz MQBMCTAXAXGLGH-SANMLTNESA-N 1 2 432.520 4.299 50 0 IIAALO COc1ccc(C[N@H+](C)[C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)c(OC)c1OC ZINC000013055671 556448791 /nfs/dbraw/zinc/44/87/91/556448791.db2.gz OGJBTBKZCBNAEC-LBPRGKRZSA-N 1 2 427.328 4.478 50 0 IIAALO COc1ccc(C[N@@H+](C)[C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)c(OC)c1OC ZINC000013055671 556448794 /nfs/dbraw/zinc/44/87/94/556448794.db2.gz OGJBTBKZCBNAEC-LBPRGKRZSA-N 1 2 427.328 4.478 50 0 IIAALO O=c1[nH]c(C[N@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)nc2c3ccccc3oc21 ZINC000029188614 556469613 /nfs/dbraw/zinc/46/96/13/556469613.db2.gz PNHJATKKPIWAHK-UHFFFAOYSA-N 1 2 443.429 4.208 50 0 IIAALO O=c1[nH]c(C[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)nc2c3ccccc3oc21 ZINC000029188614 556469614 /nfs/dbraw/zinc/46/96/14/556469614.db2.gz PNHJATKKPIWAHK-UHFFFAOYSA-N 1 2 443.429 4.208 50 0 IIAALO COc1ccc(-c2nc(C[NH+]3CCN(c4nc5ccccc5nc4C)CC3)cs2)cc1 ZINC000029434872 556475428 /nfs/dbraw/zinc/47/54/28/556475428.db2.gz RUDPVXHXPOJWFS-UHFFFAOYSA-N 1 2 431.565 4.393 50 0 IIAALO CC[C@H]1C[N@H+](CC(=O)NCc2scnc2-c2ccccc2)Cc2cc(OC)ccc2O1 ZINC000014994730 556477171 /nfs/dbraw/zinc/47/71/71/556477171.db2.gz IRYGPONRIUDJQJ-IBGZPJMESA-N 1 2 437.565 4.108 50 0 IIAALO CC[C@H]1C[N@@H+](CC(=O)NCc2scnc2-c2ccccc2)Cc2cc(OC)ccc2O1 ZINC000014994730 556477176 /nfs/dbraw/zinc/47/71/76/556477176.db2.gz IRYGPONRIUDJQJ-IBGZPJMESA-N 1 2 437.565 4.108 50 0 IIAALO Cc1cccc(C(=O)N2CCC[N@@H+](CC(=O)N[C@H](C)c3cccc4ccccc43)CC2)c1 ZINC000029849582 556484183 /nfs/dbraw/zinc/48/41/83/556484183.db2.gz YFAIJCWUJVEEPC-OAQYLSRUSA-N 1 2 429.564 4.174 50 0 IIAALO Cc1cccc(C(=O)N2CCC[N@H+](CC(=O)N[C@H](C)c3cccc4ccccc43)CC2)c1 ZINC000029849582 556484186 /nfs/dbraw/zinc/48/41/86/556484186.db2.gz YFAIJCWUJVEEPC-OAQYLSRUSA-N 1 2 429.564 4.174 50 0 IIAALO CC[N@@H+](Cc1ccc(OC)c(F)c1)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O ZINC000032719963 556527485 /nfs/dbraw/zinc/52/74/85/556527485.db2.gz JAHVLFAPZFAAMB-RUZDIDTESA-N 1 2 435.499 4.234 50 0 IIAALO CC[N@H+](Cc1ccc(OC)c(F)c1)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O ZINC000032719963 556527489 /nfs/dbraw/zinc/52/74/89/556527489.db2.gz JAHVLFAPZFAAMB-RUZDIDTESA-N 1 2 435.499 4.234 50 0 IIAALO CC[N@@H+](Cc1ccc(OC)c(F)c1)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O ZINC000032719961 556539143 /nfs/dbraw/zinc/53/91/43/556539143.db2.gz JAHVLFAPZFAAMB-VWLOTQADSA-N 1 2 435.499 4.234 50 0 IIAALO CC[N@H+](Cc1ccc(OC)c(F)c1)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O ZINC000032719961 556539144 /nfs/dbraw/zinc/53/91/44/556539144.db2.gz JAHVLFAPZFAAMB-VWLOTQADSA-N 1 2 435.499 4.234 50 0 IIAALO CCc1ccc(-c2csc(NC(=O)[C@H](c3ccccc3)[NH+]3CCC(C(N)=O)CC3)n2)cc1 ZINC000072309027 556569425 /nfs/dbraw/zinc/56/94/25/556569425.db2.gz ABTGBVGATKXGDL-QFIPXVFZSA-N 1 2 448.592 4.250 50 0 IIAALO C[C@H](c1ccc([S@](C)=O)cc1)[N@H+](C)CC(=O)Nc1cc(C2CC2)nn1-c1ccccc1 ZINC000072311058 556577288 /nfs/dbraw/zinc/57/72/88/556577288.db2.gz SBCGDCXMJAULFO-AUMHUTNHSA-N 1 2 436.581 4.119 50 0 IIAALO C[C@H](c1ccc([S@](C)=O)cc1)[N@@H+](C)CC(=O)Nc1cc(C2CC2)nn1-c1ccccc1 ZINC000072311058 556577291 /nfs/dbraw/zinc/57/72/91/556577291.db2.gz SBCGDCXMJAULFO-AUMHUTNHSA-N 1 2 436.581 4.119 50 0 IIAALO CCN1CC[NH+](CCCN(Cc2ccco2)C(=S)Nc2ccc(C)c(Cl)c2)CC1 ZINC000022939350 556587220 /nfs/dbraw/zinc/58/72/20/556587220.db2.gz CTHFPUVDOBFICV-UHFFFAOYSA-N 1 2 435.037 4.468 50 0 IIAALO O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)Nc1nc(C[NH+]2CCCC2)cs1 ZINC000032978578 556600948 /nfs/dbraw/zinc/60/09/48/556600948.db2.gz BURYKRNFWJTKDD-OAQYLSRUSA-N 1 2 434.565 4.239 50 0 IIAALO CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCn4cc[nH+]c4)cc3n2)s1 ZINC000016400565 556605476 /nfs/dbraw/zinc/60/54/76/556605476.db2.gz MJSMJPWKJDEJJH-UHFFFAOYSA-N 1 2 448.474 4.056 50 0 IIAALO CC[N@H+](CC(=O)Nc1ccccc1C(F)(F)F)Cc1cc(=O)oc2c(C)c(O)ccc12 ZINC000016588587 556616368 /nfs/dbraw/zinc/61/63/68/556616368.db2.gz YXDLNIJTTKKYQK-UHFFFAOYSA-N 1 2 434.414 4.286 50 0 IIAALO CC[N@@H+](CC(=O)Nc1ccccc1C(F)(F)F)Cc1cc(=O)oc2c(C)c(O)ccc12 ZINC000016588587 556616373 /nfs/dbraw/zinc/61/63/73/556616373.db2.gz YXDLNIJTTKKYQK-UHFFFAOYSA-N 1 2 434.414 4.286 50 0 IIAALO Cc1ccc2nc3c(c(C(=O)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)c2c1)CCCC3 ZINC000033005177 556654804 /nfs/dbraw/zinc/65/48/04/556654804.db2.gz LRQBKVTYXBJNHW-UHFFFAOYSA-N 1 2 443.547 4.109 50 0 IIAALO COc1ccc(F)cc1C[NH+]1CCN(c2ncnc3sc4c(c32)C[C@@H](C)CC4)CC1 ZINC000054290451 556729902 /nfs/dbraw/zinc/72/99/02/556729902.db2.gz GVQCPVMQTJZHGS-HNNXBMFYSA-N 1 2 426.561 4.286 50 0 IIAALO Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1C[N@@H+](Cc1ccncc1)C[C@@H]1CCC(=O)N1 ZINC000055368868 556740827 /nfs/dbraw/zinc/74/08/27/556740827.db2.gz WYMAQXRSFLBIRQ-IBGZPJMESA-N 1 2 444.457 4.345 50 0 IIAALO Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1C[N@H+](Cc1ccncc1)C[C@@H]1CCC(=O)N1 ZINC000055368868 556740828 /nfs/dbraw/zinc/74/08/28/556740828.db2.gz WYMAQXRSFLBIRQ-IBGZPJMESA-N 1 2 444.457 4.345 50 0 IIAALO Cc1nn(-c2ccccc2)c2sc(C(=O)N3CC[NH+](CCc4ccccc4)CC3)cc12 ZINC000055389380 556741189 /nfs/dbraw/zinc/74/11/89/556741189.db2.gz JNFAXQGSBAUAPN-UHFFFAOYSA-N 1 2 430.577 4.396 50 0 IIAALO O[C@@H](CN1c2ccccc2Sc2ccccc21)C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000019372254 556748758 /nfs/dbraw/zinc/74/87/58/556748758.db2.gz PCQRDLBIHRUXQX-JOCHJYFZSA-N 1 2 431.605 4.468 50 0 IIAALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)N(C)Cc1ccc(OC(F)F)cc1 ZINC000058017358 556754046 /nfs/dbraw/zinc/75/40/46/556754046.db2.gz VTEMZBHMZIWYEF-UHFFFAOYSA-N 1 2 442.510 4.181 50 0 IIAALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)N(C)Cc1ccc(OC(F)F)cc1 ZINC000058017358 556754049 /nfs/dbraw/zinc/75/40/49/556754049.db2.gz VTEMZBHMZIWYEF-UHFFFAOYSA-N 1 2 442.510 4.181 50 0 IIAALO O=C(/C=C/c1cccs1)N(CCC[NH+]1CCOCC1)c1nc2ccc(F)cc2s1 ZINC000022997712 556838634 /nfs/dbraw/zinc/83/86/34/556838634.db2.gz FVABMEVSISVHHC-FNORWQNLSA-N 1 2 431.558 4.266 50 0 IIAALO O=C(/C=C/c1cccs1)N(CCC[NH+]1CCOCC1)c1nc2c(cccc2F)s1 ZINC000022997460 556839516 /nfs/dbraw/zinc/83/95/16/556839516.db2.gz KORNFQIGFYSEPO-BQYQJAHWSA-N 1 2 431.558 4.266 50 0 IIAALO Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4ccc(F)cc4F)CC3)[nH+]c(C)n2)cc1 ZINC000067629744 556845056 /nfs/dbraw/zinc/84/50/56/556845056.db2.gz YGKQAYCXNOSVOD-UHFFFAOYSA-N 1 2 438.482 4.469 50 0 IIAALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)c3cccc(Br)c3)cc12 ZINC000033084508 556854734 /nfs/dbraw/zinc/85/47/34/556854734.db2.gz ATPWNAXCGMKBBF-UHFFFAOYSA-N 1 2 426.314 4.395 50 0 IIAALO COc1ccc(-c2n[nH]cc2C[NH+]2CCN(Cc3cccc(Cl)c3)CC2)c(OC)c1 ZINC000019743517 556888296 /nfs/dbraw/zinc/88/82/96/556888296.db2.gz AASJXAJVBCTIFA-UHFFFAOYSA-N 1 2 426.948 4.065 50 0 IIAALO COc1ccc(-c2n[nH]cc2CN2CC[NH+](Cc3cccc(Cl)c3)CC2)c(OC)c1 ZINC000019743517 556888299 /nfs/dbraw/zinc/88/82/99/556888299.db2.gz AASJXAJVBCTIFA-UHFFFAOYSA-N 1 2 426.948 4.065 50 0 IIAALO C[N@@H+]1CCN(C(=O)c2cc(COc3ccc(F)cc3Cl)on2)C[C@@H]1c1ccccc1 ZINC000019791004 556914913 /nfs/dbraw/zinc/91/49/13/556914913.db2.gz CYWIWKYWLQBNBA-HXUWFJFHSA-N 1 2 429.879 4.175 50 0 IIAALO C[N@H+]1CCN(C(=O)c2cc(COc3ccc(F)cc3Cl)on2)C[C@@H]1c1ccccc1 ZINC000019791004 556914917 /nfs/dbraw/zinc/91/49/17/556914917.db2.gz CYWIWKYWLQBNBA-HXUWFJFHSA-N 1 2 429.879 4.175 50 0 IIAALO CC1CCN(C[C@H](CS(=O)(=O)c2ccc3ccccc3c2)[NH+]2CCC(C)CC2)CC1 ZINC000019899401 556941680 /nfs/dbraw/zinc/94/16/80/556941680.db2.gz UQGLPKMBJIDDJG-XMMPIXPASA-N 1 2 428.642 4.446 50 0 IIAALO CCCCc1nc2sc3c(ncnc3NCC[NH+]3CCOCC3)c2c2c1CCCC2 ZINC000019946500 556954523 /nfs/dbraw/zinc/95/45/23/556954523.db2.gz QWOKOMQFJRFVBW-UHFFFAOYSA-N 1 2 425.602 4.205 50 0 IIAALO C[N@@H+]1C[C@H](c2ccc(F)cc2)[C@H](C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000043732537 556982324 /nfs/dbraw/zinc/98/23/24/556982324.db2.gz OUTUFTUYHVIXOP-JKHABCDFSA-N 1 2 435.886 4.250 50 0 IIAALO C[N@H+]1C[C@H](c2ccc(F)cc2)[C@H](C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000043732537 556982325 /nfs/dbraw/zinc/98/23/25/556982325.db2.gz OUTUFTUYHVIXOP-JKHABCDFSA-N 1 2 435.886 4.250 50 0 IIAALO Cn1c(C[NH+]2CCN(c3ccccc3NC(=O)c3cccs3)CC2)nc2ccccc21 ZINC000020428278 557016060 /nfs/dbraw/zinc/01/60/60/557016060.db2.gz BARMHCUDNLIIJR-UHFFFAOYSA-N 1 2 431.565 4.209 50 0 IIAALO Cc1nc2n(n1)C(=O)C([C@@H](c1ccccc1)[NH+]1CCN(c3cccc(Cl)c3)CC1)S2 ZINC000023156816 557032080 /nfs/dbraw/zinc/03/20/80/557032080.db2.gz HIWKEKGWVKHIHG-LJQANCHMSA-N 1 2 439.972 4.370 50 0 IIAALO COc1ccc(OC)c(C[NH+]2CCN([C@@H](C(=O)Nc3ccccc3)c3ccccc3)CC2)c1 ZINC000022931197 557050129 /nfs/dbraw/zinc/05/01/29/557050129.db2.gz QIIVRJZMXFBBHJ-AREMUKBSSA-N 1 2 445.563 4.201 50 0 IIAALO Cc1nc2ccc(Cl)cc2cc1C(=O)NCc1ccc(N2CCCC[C@H]2CCO)[nH+]c1 ZINC000048324248 557065041 /nfs/dbraw/zinc/06/50/41/557065041.db2.gz XOZZYAKQNRWWHW-FQEVSTJZSA-N 1 2 438.959 4.263 50 0 IIAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3cccc(OC)c3)cc2)nc(C)[nH+]1 ZINC000033326880 557108589 /nfs/dbraw/zinc/10/85/89/557108589.db2.gz QXZDZTFDSAPLMV-UHFFFAOYSA-N 1 2 441.557 4.184 50 0 IIAALO CCCCc1[nH+]c2ccccc2n1CC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000023882891 557123568 /nfs/dbraw/zinc/12/35/68/557123568.db2.gz ZGGWHPDCGIFHBW-UHFFFAOYSA-N 1 2 445.489 4.142 50 0 IIAALO CCc1oc2ccccc2c1C[N@H+](C)CN1C(=O)N[C@](C)(c2ccc3c(c2)CCC3)C1=O ZINC000023907907 557124363 /nfs/dbraw/zinc/12/43/63/557124363.db2.gz DVRQZJSUOKSYNP-AREMUKBSSA-N 1 2 431.536 4.340 50 0 IIAALO CCc1oc2ccccc2c1C[N@@H+](C)CN1C(=O)N[C@](C)(c2ccc3c(c2)CCC3)C1=O ZINC000023907907 557124366 /nfs/dbraw/zinc/12/43/66/557124366.db2.gz DVRQZJSUOKSYNP-AREMUKBSSA-N 1 2 431.536 4.340 50 0 IIAALO O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023968403 557128247 /nfs/dbraw/zinc/12/82/47/557128247.db2.gz XQOHZNVGHRLGCS-UHFFFAOYSA-N 1 2 439.515 4.388 50 0 IIAALO CCOc1ccc(Cl)c(N2CC[NH+](CCNC(=S)Nc3ccc(C)cc3)CC2)c1 ZINC000016393536 557150851 /nfs/dbraw/zinc/15/08/51/557150851.db2.gz FYECUDPISZSXQV-UHFFFAOYSA-N 1 2 433.021 4.156 50 0 IIAALO Cc1ccc(-n2cnnc2SCC(=O)Nc2ccc3c(c2)[nH+]c2n3CCCCC2)cc1 ZINC000024864718 557174842 /nfs/dbraw/zinc/17/48/42/557174842.db2.gz VOZWVYOGVGSEFQ-UHFFFAOYSA-N 1 2 432.553 4.383 50 0 IIAALO CCN(C(=O)[C@@H](C)[N@H+](C)CC(=O)Nc1ccc(Br)cc1C)C1CCCCC1 ZINC000024991474 557187663 /nfs/dbraw/zinc/18/76/63/557187663.db2.gz NPENFLSBBMIPEL-MRXNPFEDSA-N 1 2 438.410 4.198 50 0 IIAALO CCN(C(=O)[C@@H](C)[N@@H+](C)CC(=O)Nc1ccc(Br)cc1C)C1CCCCC1 ZINC000024991474 557187664 /nfs/dbraw/zinc/18/76/64/557187664.db2.gz NPENFLSBBMIPEL-MRXNPFEDSA-N 1 2 438.410 4.198 50 0 IIAALO C[NH+](C)[C@H](CNC(=O)c1ccc(NC(=O)c2ccco2)cc1)c1c(F)cccc1Cl ZINC000018019071 557218919 /nfs/dbraw/zinc/21/89/19/557218919.db2.gz HYHSSODMJZVAQY-GOSISDBHSA-N 1 2 429.879 4.357 50 0 IIAALO O=C(Cc1csc(-c2ccccc2Cl)n1)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000027673936 557271236 /nfs/dbraw/zinc/27/12/36/557271236.db2.gz QAXLQCDYXGZAGQ-LJQANCHMSA-N 1 2 441.984 4.023 50 0 IIAALO O=C(Cc1csc(-c2ccccc2Cl)n1)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000027673936 557271240 /nfs/dbraw/zinc/27/12/40/557271240.db2.gz QAXLQCDYXGZAGQ-LJQANCHMSA-N 1 2 441.984 4.023 50 0 IIAALO COc1ccc(C2=C3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3N(c3ccccc3)[NH2+]2)cc1 ZINC000101361453 557276894 /nfs/dbraw/zinc/27/68/94/557276894.db2.gz IPKXEGBMKUGFHF-IFMALSPDSA-N 1 2 431.879 4.131 50 0 IIAALO O=C(/C=C/c1cccc(Cl)c1Cl)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000032901503 557317161 /nfs/dbraw/zinc/31/71/61/557317161.db2.gz HKCBUDCRGAPWLF-MDZDMXLPSA-N 1 2 432.351 4.226 50 0 IIAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)nc(C)[nH+]1 ZINC000033324511 557332935 /nfs/dbraw/zinc/33/29/35/557332935.db2.gz QZFZBPXJXFQLTD-UHFFFAOYSA-N 1 2 429.521 4.315 50 0 IIAALO COc1ccc(CC(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000023329796 557339704 /nfs/dbraw/zinc/33/97/04/557339704.db2.gz YOMMKDVSMJYNBY-UHFFFAOYSA-N 1 2 436.502 4.450 50 0 IIAALO O=C([C@H]1COc2ccccc2O1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023334863 557349741 /nfs/dbraw/zinc/34/97/41/557349741.db2.gz AXPUJYPWLYYGJH-RPBOFIJWSA-N 1 2 448.950 4.414 50 0 IIAALO CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(C(=S)Nc3ccccc3F)CC2)N(C[C@@H](C)CC)C1=O ZINC000104949810 557467369 /nfs/dbraw/zinc/46/73/69/557467369.db2.gz HZRBDPXXRGVNCU-QKLQHJQFSA-N 1 2 434.625 4.207 50 0 IIAALO CCn1cc[nH+]c1CN(C(=O)c1ccsc1)[C@@H]1CC12CCN(C(=O)OC(C)(C)C)CC2 ZINC000225669273 557760306 /nfs/dbraw/zinc/76/03/06/557760306.db2.gz HTPFSEREWLWSCS-GOSISDBHSA-N 1 2 444.601 4.397 50 0 IIAALO CC[N@H+](CCCNC(=O)CSc1nncn1-c1cccc(Cl)c1)c1ccccc1 ZINC000025576032 568736180 /nfs/dbraw/zinc/73/61/80/568736180.db2.gz POAUXJLNVZBAFO-UHFFFAOYSA-N 1 2 429.977 4.046 50 0 IIAALO CC[N@@H+](CCCNC(=O)CSc1nncn1-c1cccc(Cl)c1)c1ccccc1 ZINC000025576032 568736181 /nfs/dbraw/zinc/73/61/81/568736181.db2.gz POAUXJLNVZBAFO-UHFFFAOYSA-N 1 2 429.977 4.046 50 0 IIAALO CCC[C@@H](C)NC(=O)CSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(OC)cc1 ZINC000025749590 568779198 /nfs/dbraw/zinc/77/91/98/568779198.db2.gz QUERIRQHOWDAPP-MSOLQXFVSA-N 1 2 445.633 4.220 50 0 IIAALO O=C(NC[C@@H](c1cccnc1)[N@@H+]1CCc2ccccc2C1)c1ccc(Br)cc1 ZINC000015882576 568857160 /nfs/dbraw/zinc/85/71/60/568857160.db2.gz FOANUSGRZGWOAI-QFIPXVFZSA-N 1 2 436.353 4.374 50 0 IIAALO O=C(NC[C@@H](c1cccnc1)[N@H+]1CCc2ccccc2C1)c1ccc(Br)cc1 ZINC000015882576 568857163 /nfs/dbraw/zinc/85/71/63/568857163.db2.gz FOANUSGRZGWOAI-QFIPXVFZSA-N 1 2 436.353 4.374 50 0 IIAALO CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(C[N@H+](C)CCOc2ccccc2Cl)C1=O ZINC000016046992 568868788 /nfs/dbraw/zinc/86/87/88/568868788.db2.gz GLWQCPFDJIZDDO-HSZRJFAPSA-N 1 2 447.938 4.385 50 0 IIAALO CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(C[N@@H+](C)CCOc2ccccc2Cl)C1=O ZINC000016046992 568868792 /nfs/dbraw/zinc/86/87/92/568868792.db2.gz GLWQCPFDJIZDDO-HSZRJFAPSA-N 1 2 447.938 4.385 50 0 IIAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1csc(-c2ccc(Cl)cc2)n1 ZINC000018214199 568894555 /nfs/dbraw/zinc/89/45/55/568894555.db2.gz ZJBQBISIFZROQA-UHFFFAOYSA-N 1 2 427.957 4.226 50 0 IIAALO Cc1ccc(C)c(CN(Cc2nc(C(=O)N3CC[NH+](C)CC3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073442 568945900 /nfs/dbraw/zinc/94/59/00/568945900.db2.gz RKLFQPMHZRKWSP-QFIPXVFZSA-N 1 2 446.595 4.442 50 0 IIAALO CC(=O)Nc1cccc(C(=O)NCCn2c(CCc3ccccc3)[nH+]c3ccccc32)c1 ZINC000064887976 568979147 /nfs/dbraw/zinc/97/91/47/568979147.db2.gz CPMBZESJDFSEAH-UHFFFAOYSA-N 1 2 426.520 4.210 50 0 IIAALO Cc1ccc(S(=O)(=O)NCCn2c3ccccc3[nH+]c2CCc2ccccc2)cc1C ZINC000064888175 568979375 /nfs/dbraw/zinc/97/93/75/568979375.db2.gz XQAONIXLFZYVGT-UHFFFAOYSA-N 1 2 433.577 4.417 50 0 IIAALO O=C(Nc1ccc(Cl)cc1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000036311264 568997176 /nfs/dbraw/zinc/99/71/76/568997176.db2.gz UIDTZTSOOCXMOF-JOCHJYFZSA-N 1 2 443.950 4.434 50 0 IIAALO O=C(C[NH+]1CCC(c2nc(-c3cccc(F)c3)no2)CC1)Nc1ccc(F)cc1Cl ZINC000065184156 569113951 /nfs/dbraw/zinc/11/39/51/569113951.db2.gz MNVQIPBACWJHOM-UHFFFAOYSA-N 1 2 432.858 4.486 50 0 IIAALO COc1ccc(CNC(=O)c2ccc(-c3ccc(N4CCSCC4)[nH+]c3)cc2)cc1OC ZINC000065178338 569114349 /nfs/dbraw/zinc/11/43/49/569114349.db2.gz WYMAQBYYMXGMJH-UHFFFAOYSA-N 1 2 449.576 4.249 50 0 IIAALO Cc1ccc(C)c(N2CC[NH+](Cc3nc(-c4ccc(N5CCCCC5)nc4)no3)CC2)c1 ZINC000065215975 569117083 /nfs/dbraw/zinc/11/70/83/569117083.db2.gz YCEAHZNUFVNDOC-UHFFFAOYSA-N 1 2 432.572 4.061 50 0 IIAALO Cc1nc(-c2cn(C(C)C)c3ncccc23)sc1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000065240923 569120864 /nfs/dbraw/zinc/12/08/64/569120864.db2.gz VBTDPPKCOFQSSQ-UHFFFAOYSA-N 1 2 446.580 4.407 50 0 IIAALO CCCNc1cc(N2CCC[C@H](CCC(=O)N[C@@H](C)c3ccc(OC)cc3)C2)nc[nH+]1 ZINC000065244894 569121518 /nfs/dbraw/zinc/12/15/18/569121518.db2.gz IKSIJUXHUJJQQU-RBUKOAKNSA-N 1 2 425.577 4.181 50 0 IIAALO CCCNc1cc(N2CCC[C@H](CCC(=O)N[C@@H](C)c3ccc(OC)cc3)C2)[nH+]cn1 ZINC000065244894 569121520 /nfs/dbraw/zinc/12/15/20/569121520.db2.gz IKSIJUXHUJJQQU-RBUKOAKNSA-N 1 2 425.577 4.181 50 0 IIAALO COc1cc(OC)cc(C(=O)N2CCC[C@@]3(C2)Nc2ccccc2NC3=[NH+]C2CCCC2)c1 ZINC000065259985 569125002 /nfs/dbraw/zinc/12/50/02/569125002.db2.gz IBUODMYREZDAMN-SANMLTNESA-N 1 2 448.567 4.367 50 0 IIAALO CC(C)(C)[NH+]=C1Nc2ccccc2N[C@@]12CCCN(C(=O)Nc1ccc3c(c1)OCCO3)C2 ZINC000065260142 569125056 /nfs/dbraw/zinc/12/50/56/569125056.db2.gz HAESGJFCCPZSGE-RUZDIDTESA-N 1 2 449.555 4.368 50 0 IIAALO C[C@H](c1nc2ccccc2s1)[N@H+](C)CC(=O)Nc1cc(Cl)ccc1-n1cncn1 ZINC000009882636 569149782 /nfs/dbraw/zinc/14/97/82/569149782.db2.gz XJHLTBWRWZQLDV-CYBMUJFWSA-N 1 2 426.933 4.162 50 0 IIAALO C[C@H](c1nc2ccccc2s1)[N@@H+](C)CC(=O)Nc1cc(Cl)ccc1-n1cncn1 ZINC000009882636 569149783 /nfs/dbraw/zinc/14/97/83/569149783.db2.gz XJHLTBWRWZQLDV-CYBMUJFWSA-N 1 2 426.933 4.162 50 0 IIAALO O=C(Nc1cccc2c1CN(c1cccc[nH+]1)C2)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 ZINC000089814082 569165079 /nfs/dbraw/zinc/16/50/79/569165079.db2.gz OZMHQTCFNZLWDN-QGZVFWFLSA-N 1 2 432.911 4.247 50 0 IIAALO Cc1cc(N2CCCC2)nc(Nc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)[nH+]1 ZINC000017013907 569170883 /nfs/dbraw/zinc/17/08/83/569170883.db2.gz VTQFOMPCUWHFAA-UHFFFAOYSA-N 1 2 427.505 4.069 50 0 IIAALO C[C@@H]1C[NH+](Cc2ccccc2NC(=O)NCc2nccn2CCc2ccccc2)C[C@@H](C)O1 ZINC000079051655 569323317 /nfs/dbraw/zinc/32/33/17/569323317.db2.gz QQLKWDINHJNPFF-NHCUHLMSSA-N 1 2 447.583 4.057 50 0 IIAALO CCC[C@H]1CN(Cc2nnc(-c3ccccc3)o2)CC[N@@H+]1Cc1nnc(-c2ccccc2)o1 ZINC000079058988 569323755 /nfs/dbraw/zinc/32/37/55/569323755.db2.gz DOWITSSNOUINAN-NRFANRHFSA-N 1 2 444.539 4.273 50 0 IIAALO CCC[C@H]1CN(Cc2nnc(-c3ccccc3)o2)CC[N@H+]1Cc1nnc(-c2ccccc2)o1 ZINC000079058988 569323756 /nfs/dbraw/zinc/32/37/56/569323756.db2.gz DOWITSSNOUINAN-NRFANRHFSA-N 1 2 444.539 4.273 50 0 IIAALO CCC[C@H]1C[N@H+](Cc2nnc(-c3ccccc3)o2)CCN1Cc1nnc(-c2ccccc2)o1 ZINC000079058988 569323757 /nfs/dbraw/zinc/32/37/57/569323757.db2.gz DOWITSSNOUINAN-NRFANRHFSA-N 1 2 444.539 4.273 50 0 IIAALO CCC[C@H]1C[N@@H+](Cc2nnc(-c3ccccc3)o2)CCN1Cc1nnc(-c2ccccc2)o1 ZINC000079058988 569323758 /nfs/dbraw/zinc/32/37/58/569323758.db2.gz DOWITSSNOUINAN-NRFANRHFSA-N 1 2 444.539 4.273 50 0 IIAALO C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](OC(=O)CC[NH+]5CCOCC5)CC[C@@]43C)[C@@H]1CCC2=O ZINC000020112545 569334647 /nfs/dbraw/zinc/33/46/47/569334647.db2.gz YABJRYQKQLPLQE-KHTDVAIGSA-N 1 2 429.601 4.152 50 0 biogenic IIAALO Brc1cnc(C[N@H+](CCc2ccccc2)[C@@H]2CCOC2)c(Br)c1 ZINC000096013608 569380427 /nfs/dbraw/zinc/38/04/27/569380427.db2.gz ZANZNSAMYHBPGM-MRXNPFEDSA-N 1 2 440.179 4.440 50 0 IIAALO Brc1cnc(C[N@@H+](CCc2ccccc2)[C@@H]2CCOC2)c(Br)c1 ZINC000096013608 569380429 /nfs/dbraw/zinc/38/04/29/569380429.db2.gz ZANZNSAMYHBPGM-MRXNPFEDSA-N 1 2 440.179 4.440 50 0 IIAALO O=C(C[NH+]1CCN(c2ccccc2)CC1)N[C@H]1Cc2ccccc2Sc2ccccc21 ZINC000096235453 569387868 /nfs/dbraw/zinc/38/78/68/569387868.db2.gz KMHQMICCFBRBTG-QHCPKHFHSA-N 1 2 429.589 4.373 50 0 IIAALO CCNC(=O)N1CCN(c2nc([C@H](C)CC)[nH+]c(CC)c2Cc2ccc(F)cc2)CC1 ZINC000096316780 569392917 /nfs/dbraw/zinc/39/29/17/569392917.db2.gz NTSIPWVSEGRZRI-QGZVFWFLSA-N 1 2 427.568 4.134 50 0 IIAALO CC[C@H](C)c1nc(N2CCN(C(=O)NC(C)C)CC2)c(Cc2ccccc2F)c(C)[nH+]1 ZINC000096317007 569392973 /nfs/dbraw/zinc/39/29/73/569392973.db2.gz JUFOSKKMCZPTCG-KRWDZBQOSA-N 1 2 427.568 4.268 50 0 IIAALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1ccccc1F ZINC000096316878 569393068 /nfs/dbraw/zinc/39/30/68/569393068.db2.gz QRAYKDYPLSHOKH-UHFFFAOYSA-N 1 2 436.556 4.416 50 0 IIAALO CCOC(=O)C1C(C[N@H+]2CC=C(c3ccccc3)CC2)=NC(=O)N[C@@H]1c1ccc(CC)cc1 ZINC000057478427 569435867 /nfs/dbraw/zinc/43/58/67/569435867.db2.gz YMENRVPZXBNORW-RUZDIDTESA-N 1 2 445.563 4.209 50 0 IIAALO CCOC(=O)C1C(C[N@@H+]2CC=C(c3ccccc3)CC2)=NC(=O)N[C@@H]1c1ccc(CC)cc1 ZINC000057478427 569435868 /nfs/dbraw/zinc/43/58/68/569435868.db2.gz YMENRVPZXBNORW-RUZDIDTESA-N 1 2 445.563 4.209 50 0 IIAALO CCOC(=O)C1=C(C[N@H+]2CC=C(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 ZINC000057478427 569435869 /nfs/dbraw/zinc/43/58/69/569435869.db2.gz YMENRVPZXBNORW-RUZDIDTESA-N 1 2 445.563 4.209 50 0 IIAALO CCOC(=O)C1=C(C[N@@H+]2CC=C(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 ZINC000057478427 569435870 /nfs/dbraw/zinc/43/58/70/569435870.db2.gz YMENRVPZXBNORW-RUZDIDTESA-N 1 2 445.563 4.209 50 0 IIAALO Clc1ccc(Nc2nc(NCc3ccccc3)[nH+]c(N3CCOCC3)n2)c(Cl)c1 ZINC000003021113 569435950 /nfs/dbraw/zinc/43/59/50/569435950.db2.gz BEVBWSLVAQYUDY-UHFFFAOYSA-N 1 2 431.327 4.371 50 0 IIAALO CC(=O)Nc1ccc(C(=O)N2CC[NH+](Cc3ccc(-c4cccc(F)c4)s3)CC2)cc1 ZINC000030181555 569440991 /nfs/dbraw/zinc/44/09/91/569440991.db2.gz JCRQOBVHDSYSIU-UHFFFAOYSA-N 1 2 437.540 4.471 50 0 IIAALO CC[C@H](c1nnc(SCC(=O)N2CCc3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000003548800 569453715 /nfs/dbraw/zinc/45/37/15/569453715.db2.gz NSEZQGMZANYBEN-HXUWFJFHSA-N 1 2 435.597 4.021 50 0 IIAALO CNc1snc(C)c1C(=O)N1CC[NH+](Cc2ccc(-c3ccccc3F)s2)CC1 ZINC000031165242 569454234 /nfs/dbraw/zinc/45/42/34/569454234.db2.gz JRWDOIICRHFRQU-UHFFFAOYSA-N 1 2 430.574 4.319 50 0 IIAALO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)N[C@@H]1CCCc2ccccc21 ZINC000008727592 569472370 /nfs/dbraw/zinc/47/23/70/569472370.db2.gz GLOBEMRIVQJEIM-JOCHJYFZSA-N 1 2 447.608 4.149 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)[C@@H]1CCCN(c2ncccc2Cl)C1)c1ccc(Cl)cc1 ZINC000040134965 569490612 /nfs/dbraw/zinc/49/06/12/569490612.db2.gz AOQXQNFAISADLY-APWZRJJASA-N 1 2 444.366 4.244 50 0 IIAALO CC(C)(C)[C@H](Cn1cc[nH+]c1)NC(=O)Nc1cccc(COc2ccc3c(c2)OCO3)c1 ZINC000040145682 569492177 /nfs/dbraw/zinc/49/21/77/569492177.db2.gz LWZRPCROMNKBOU-QFIPXVFZSA-N 1 2 436.512 4.427 50 0 IIAALO Cn1cc[nH+]c1[C@H](NC(=O)COc1ccccc1Cc1ccccc1)c1ccc(F)cc1 ZINC000009200308 569511155 /nfs/dbraw/zinc/51/11/55/569511155.db2.gz VPLDOKJRHHDTRS-RUZDIDTESA-N 1 2 429.495 4.435 50 0 IIAALO CC[C@H](c1nnc(S[C@H](C)C(=O)N2CCc3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000009365044 569526119 /nfs/dbraw/zinc/52/61/19/569526119.db2.gz ILVUPKHXXPGXSC-WIYYLYMNSA-N 1 2 449.624 4.409 50 0 IIAALO CC[C@H](c1nnc(S[C@@H](C)C(=O)N2CCc3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000009365042 569526129 /nfs/dbraw/zinc/52/61/29/569526129.db2.gz ILVUPKHXXPGXSC-GHTZIAJQSA-N 1 2 449.624 4.409 50 0 IIAALO CC[C@H](c1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1Cc1ccccc1)[NH+](C)C ZINC000009516684 569543520 /nfs/dbraw/zinc/54/35/20/569543520.db2.gz RWXXEDFYXNGYOH-WIYYLYMNSA-N 1 2 437.613 4.309 50 0 IIAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)Nc1ccc(OC(F)(F)F)cc1 ZINC000009517617 569543667 /nfs/dbraw/zinc/54/36/67/569543667.db2.gz SLOGNWMEGNPYHQ-UHFFFAOYSA-N 1 2 445.426 4.445 50 0 IIAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)NCc1ccccc1Cl ZINC000009517663 569543727 /nfs/dbraw/zinc/54/37/27/569543727.db2.gz GTWIRQIEDGSCEX-UHFFFAOYSA-N 1 2 427.892 4.017 50 0 IIAALO C=CC(=O)N1CCC(CNc2nc[nH+]c(N)c2-c2ccc(Oc3ccccc3)cc2)CC1 ZINC000205623965 569583093 /nfs/dbraw/zinc/58/30/93/569583093.db2.gz QUIWHXQETADMGN-UHFFFAOYSA-N 1 2 429.524 4.355 50 0 IIAALO C=CC(=O)N1CCC(CNc2[nH+]cnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1 ZINC000205623965 569583094 /nfs/dbraw/zinc/58/30/94/569583094.db2.gz QUIWHXQETADMGN-UHFFFAOYSA-N 1 2 429.524 4.355 50 0 IIAALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1ccccc1)Nc1ccc(N2CCOCC2)cc1 ZINC000009208336 132308680 /nfs/dbraw/zinc/30/86/80/132308680.db2.gz OWNBVODIITZNLY-RUZDIDTESA-N 1 2 433.577 4.171 50 0 IIAALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1ccccc1)Nc1ccc(N2CCOCC2)cc1 ZINC000009208336 132308682 /nfs/dbraw/zinc/30/86/82/132308682.db2.gz OWNBVODIITZNLY-RUZDIDTESA-N 1 2 433.577 4.171 50 0 IIAALO O=C(Nc1c2ccccc2oc1C(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccc(F)cc1 ZINC000009265326 132311938 /nfs/dbraw/zinc/31/19/38/132311938.db2.gz COUJHWIKGDLEHC-UHFFFAOYSA-N 1 2 444.466 4.182 50 0 IIAALO CC(=O)N1CCc2cc(NC(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3ccccc3)ccc21 ZINC000012744885 519631940 /nfs/dbraw/zinc/63/19/40/519631940.db2.gz MPNAIKMQGGMOSS-VWLOTQADSA-N 1 2 431.561 4.243 50 0 IIAALO CC(=O)N1CCc2cc(NC(=O)C[N@H+]3CCc4sccc4[C@@H]3c3ccccc3)ccc21 ZINC000012744885 519631942 /nfs/dbraw/zinc/63/19/42/519631942.db2.gz MPNAIKMQGGMOSS-VWLOTQADSA-N 1 2 431.561 4.243 50 0 IIAALO CC(C)c1ccc(NC(=O)C(=O)NC[C@H](c2cccn2C)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000021155969 519836840 /nfs/dbraw/zinc/83/68/40/519836840.db2.gz AUWJBPDCTKXHRX-RUZDIDTESA-N 1 2 444.579 4.003 50 0 IIAALO CC(C)c1ccc(NC(=O)C(=O)NC[C@H](c2cccn2C)[N@H+]2CCc3ccccc3C2)cc1 ZINC000021155969 519836841 /nfs/dbraw/zinc/83/68/41/519836841.db2.gz AUWJBPDCTKXHRX-RUZDIDTESA-N 1 2 444.579 4.003 50 0 IIAALO CCOc1cc2ccccc2cc1C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000012615398 520803816 /nfs/dbraw/zinc/80/38/16/520803816.db2.gz QDBMUBQZRPYOLW-UHFFFAOYSA-N 1 2 431.536 4.071 50 0 IIAALO CC1CC[NH+](Cc2csc(NC(=O)CNC(=O)c3ccc(C(C)(C)C)cc3)n2)CC1 ZINC000012800921 521025170 /nfs/dbraw/zinc/02/51/70/521025170.db2.gz LKDYRALWDIQADZ-UHFFFAOYSA-N 1 2 428.602 4.041 50 0 IIAALO CCOc1ccc(NC(=O)Nc2ccc(Nc3cc(N4CCOCC4)[nH+]c(C)n3)cc2)cc1 ZINC000021795614 521097866 /nfs/dbraw/zinc/09/78/66/521097866.db2.gz CIWJDPFUGGSYLL-UHFFFAOYSA-N 1 2 448.527 4.408 50 0 IIAALO CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CSc1nnc(C[NH+]2CCCC2)o1 ZINC000012687379 521286038 /nfs/dbraw/zinc/28/60/38/521286038.db2.gz WIVRYUKHWJYJQJ-UHFFFAOYSA-N 1 2 442.585 4.385 50 0 IIAALO CC[N@@H+](Cc1ccc(Br)s1)CN1C(=O)N[C@@]2(C1=O)[C@H](C)CCC[C@@H]2C ZINC000240551441 521296460 /nfs/dbraw/zinc/29/64/60/521296460.db2.gz GTSUGHWFSYHYJX-MCBXIFIFSA-N 1 2 428.396 4.037 50 0 IIAALO CC[N@H+](Cc1ccc(Br)s1)CN1C(=O)N[C@@]2(C1=O)[C@H](C)CCC[C@@H]2C ZINC000240551441 521296468 /nfs/dbraw/zinc/29/64/68/521296468.db2.gz GTSUGHWFSYHYJX-MCBXIFIFSA-N 1 2 428.396 4.037 50 0 IIAALO CCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)c2cccc(-c3[nH]cc[nH+]3)c2)C1 ZINC000012430161 521358752 /nfs/dbraw/zinc/35/87/52/521358752.db2.gz ZKKUGDRKPMMJGL-VWLOTQADSA-N 1 2 435.499 4.244 50 0 IIAALO CCOC(=O)c1ccc(NC(=O)C[N@H+]2CC=C(c3cnn(-c4ccc(C)cc4)c3)CC2)cc1 ZINC000035403907 521494119 /nfs/dbraw/zinc/49/41/19/521494119.db2.gz NOQVSNBPCSZXHA-UHFFFAOYSA-N 1 2 444.535 4.085 50 0 IIAALO CCOC(=O)c1ccc(NC(=O)C[N@@H+]2CC=C(c3cnn(-c4ccc(C)cc4)c3)CC2)cc1 ZINC000035403907 521494133 /nfs/dbraw/zinc/49/41/33/521494133.db2.gz NOQVSNBPCSZXHA-UHFFFAOYSA-N 1 2 444.535 4.085 50 0 IIAALO CCC[N@H+](CC(=O)Nc1ccc(N2CCC(C)CC2)cc1)Cc1nnc(-c2ccco2)o1 ZINC000012553440 521551330 /nfs/dbraw/zinc/55/13/30/521551330.db2.gz KILAECJOBNSKCV-UHFFFAOYSA-N 1 2 437.544 4.417 50 0 IIAALO CCC[N@@H+](CC(=O)Nc1ccc(N2CCC(C)CC2)cc1)Cc1nnc(-c2ccco2)o1 ZINC000012553440 521551337 /nfs/dbraw/zinc/55/13/37/521551337.db2.gz KILAECJOBNSKCV-UHFFFAOYSA-N 1 2 437.544 4.417 50 0 IIAALO CC[C@@H](C)CN1C(=O)[C@H](CC(C)C)[NH2+]C12CCN(C(=S)Nc1ccccc1F)CC2 ZINC000036032774 521988843 /nfs/dbraw/zinc/98/88/43/521988843.db2.gz UBMXCRBZBMQDMQ-XLIONFOSSA-N 1 2 434.625 4.207 50 0 IIAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3cccc(F)c3)CC2)c1Cc1cccc(F)c1 ZINC000035769261 522240904 /nfs/dbraw/zinc/24/09/04/522240904.db2.gz BDBPNOCFHLQZNN-UHFFFAOYSA-N 1 2 436.506 4.179 50 0 IIAALO COc1cc(C[N@@H+]2CCOc3ccc([C@](C)(O)COc4ccccc4)cc3C2)cc(OC)c1 ZINC000012199889 522391401 /nfs/dbraw/zinc/39/14/01/522391401.db2.gz BLGLIRGXIXQMBL-HHHXNRCGSA-N 1 2 449.547 4.385 50 0 IIAALO COc1cc(C[N@H+]2CCOc3ccc([C@](C)(O)COc4ccccc4)cc3C2)cc(OC)c1 ZINC000012199889 522391411 /nfs/dbraw/zinc/39/14/11/522391411.db2.gz BLGLIRGXIXQMBL-HHHXNRCGSA-N 1 2 449.547 4.385 50 0 IIAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(C(C)C)cc1)[NH+]1CCC3(CC1)OCCO3)S2 ZINC000022854108 522534121 /nfs/dbraw/zinc/53/41/21/522534121.db2.gz MQSOPXCZWWXQOD-LJQANCHMSA-N 1 2 442.585 4.111 50 0 IIAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccccc1)[NH+]1CCN(c3ccccc3F)CC1)S2 ZINC000022854811 522536428 /nfs/dbraw/zinc/53/64/28/522536428.db2.gz AJWUSKQWFGXFGI-HXUWFJFHSA-N 1 2 437.544 4.110 50 0 IIAALO COc1cc(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c(OC)cc1Cl ZINC000012781896 522658863 /nfs/dbraw/zinc/65/88/63/522658863.db2.gz YJKCYTZWXINBKU-GOSISDBHSA-N 1 2 446.931 4.294 50 0 IIAALO COc1cc(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c(OC)cc1Cl ZINC000012781896 522658877 /nfs/dbraw/zinc/65/88/77/522658877.db2.gz YJKCYTZWXINBKU-GOSISDBHSA-N 1 2 446.931 4.294 50 0 IIAALO COc1cc(OC)cc([C@@H](NC(=O)Cc2c(Cl)cccc2Cl)c2[nH+]ccn2C)c1 ZINC000012507392 522874311 /nfs/dbraw/zinc/87/43/11/522874311.db2.gz HQXYJIXMDFQCLV-HXUWFJFHSA-N 1 2 434.323 4.192 50 0 IIAALO COc1cc(OC)cc([C@H](NC(=O)Cc2coc3cc4c(cc23)CCC4)c2[nH+]ccn2C)c1 ZINC000012628790 522883956 /nfs/dbraw/zinc/88/39/56/522883956.db2.gz BDIHPZOZKYPTLV-VWLOTQADSA-N 1 2 445.519 4.121 50 0 IIAALO COc1cc2nc(C[NH2+][C@@H](c3ccccc3)c3ccc(C)c(C)c3)[nH]c(=O)c2cc1OC ZINC000012769749 523066616 /nfs/dbraw/zinc/06/66/16/523066616.db2.gz FUWCRFXRQNCKFV-VWLOTQADSA-N 1 2 429.520 4.436 50 0 IIAALO COc1cc2oc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c(C)c2cc1Br ZINC000022015698 523072955 /nfs/dbraw/zinc/07/29/55/523072955.db2.gz IFDGLHVSNDBOHY-UHFFFAOYSA-N 1 2 443.341 4.470 50 0 IIAALO COc1ccc(-c2cn3c(C)c(C(=O)N4CC[NH+](Cc5ccccc5)CC4)sc3n2)cc1 ZINC000021942375 523143430 /nfs/dbraw/zinc/14/34/30/523143430.db2.gz JTEARKBWSWQMJP-UHFFFAOYSA-N 1 2 446.576 4.338 50 0 IIAALO CCn1c2ccccc2[nH+]c1N1CCN(C(=O)Nc2ccc(Br)cc2)CC1 ZINC000033106445 523284692 /nfs/dbraw/zinc/28/46/92/523284692.db2.gz XTIHOMXGFQGUDQ-UHFFFAOYSA-N 1 2 428.334 4.173 50 0 IIAALO C[N@H+](Cc1nc(Cc2cccc(C(F)(F)F)c2)no1)Cc1cccc(-n2cccn2)c1 ZINC000012093975 523556206 /nfs/dbraw/zinc/55/62/06/523556206.db2.gz VFURWHSLPUAOBN-UHFFFAOYSA-N 1 2 427.430 4.497 50 0 IIAALO C[N@@H+](Cc1nc(Cc2cccc(C(F)(F)F)c2)no1)Cc1cccc(-n2cccn2)c1 ZINC000012093975 523556214 /nfs/dbraw/zinc/55/62/14/523556214.db2.gz VFURWHSLPUAOBN-UHFFFAOYSA-N 1 2 427.430 4.497 50 0 IIAALO COCC[N@H+](CC(=O)Nc1cccc(C)c1C)Cc1cc(Br)ccc1OC ZINC000012862588 523656315 /nfs/dbraw/zinc/65/63/15/523656315.db2.gz IQFGPADGORJCSS-UHFFFAOYSA-N 1 2 435.362 4.162 50 0 IIAALO COCC[N@@H+](CC(=O)Nc1cccc(C)c1C)Cc1cc(Br)ccc1OC ZINC000012862588 523656323 /nfs/dbraw/zinc/65/63/23/523656323.db2.gz IQFGPADGORJCSS-UHFFFAOYSA-N 1 2 435.362 4.162 50 0 IIAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000035889772 523710139 /nfs/dbraw/zinc/71/01/39/523710139.db2.gz YZTQSNCOGWGTPP-UHFFFAOYSA-N 1 2 444.535 4.014 50 0 IIAALO COc1ccc(C)cc1S(=O)(=O)NC[C@@H](c1cccs1)[N@@H+]1CCc2ccccc2C1 ZINC000022907996 523849333 /nfs/dbraw/zinc/84/93/33/523849333.db2.gz FSIFFCWFHQVUIW-FQEVSTJZSA-N 1 2 442.606 4.143 50 0 IIAALO COc1ccc(C)cc1S(=O)(=O)NC[C@@H](c1cccs1)[N@H+]1CCc2ccccc2C1 ZINC000022907996 523849341 /nfs/dbraw/zinc/84/93/41/523849341.db2.gz FSIFFCWFHQVUIW-FQEVSTJZSA-N 1 2 442.606 4.143 50 0 IIAALO Cc1cc(C)cc(-c2nnc(S[C@H](C)C(=O)N3CC[NH+](Cc4ccccc4)CC3)o2)c1 ZINC000022025172 524354676 /nfs/dbraw/zinc/35/46/76/524354676.db2.gz DGDMEKLPHYFZKB-LJQANCHMSA-N 1 2 436.581 4.178 50 0 IIAALO COc1ccc(NC(C)=O)cc1NC(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000012761405 524667744 /nfs/dbraw/zinc/66/77/44/524667744.db2.gz NNSHHSLMOOLMOC-DEOSSOPVSA-N 1 2 435.549 4.301 50 0 IIAALO COc1ccc(NC(C)=O)cc1NC(=O)C[N@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000012761405 524667757 /nfs/dbraw/zinc/66/77/57/524667757.db2.gz NNSHHSLMOOLMOC-DEOSSOPVSA-N 1 2 435.549 4.301 50 0 IIAALO C[C@H]1S[C@]2(c3ccccc3N(C[NH+]3CCCCC3)C2=O)N(c2cccc(Cl)c2)C1=O ZINC000012416927 525077229 /nfs/dbraw/zinc/07/72/29/525077229.db2.gz FWCUDIPRIOFEOS-MWTRTKDXSA-N 1 2 441.984 4.451 50 0 IIAALO Cc1cccn2cc(COc3cccc(C(=O)Nc4ccccc4C(=O)NC4CC4)c3)[nH+]c12 ZINC000012734645 525472892 /nfs/dbraw/zinc/47/28/92/525472892.db2.gz DUHKRBRHSHOHRT-UHFFFAOYSA-N 1 2 440.503 4.366 50 0 IIAALO Cc1c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)sc2ncnc(N3CCC(C)CC3)c12 ZINC000020757094 525581486 /nfs/dbraw/zinc/58/14/86/525581486.db2.gz NEAXMCNRWUTKCC-UHFFFAOYSA-N 1 2 449.624 4.194 50 0 IIAALO COc1cccc(C(=O)NC[C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2Cc2ccccc2)c1 ZINC000036041035 525820046 /nfs/dbraw/zinc/82/00/46/525820046.db2.gz KWJWXKGDTRBOBI-DEOSSOPVSA-N 1 2 446.547 4.242 50 0 IIAALO COc1cccc(C(=O)NC[C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2Cc2ccccc2)c1 ZINC000036041035 525820056 /nfs/dbraw/zinc/82/00/56/525820056.db2.gz KWJWXKGDTRBOBI-DEOSSOPVSA-N 1 2 446.547 4.242 50 0 IIAALO Cc1ccc(-n2ccnc2SCC(=O)N[C@H](c2[nH+]ccn2C)c2cccc(F)c2)cc1C ZINC000024014953 525916950 /nfs/dbraw/zinc/91/69/50/525916950.db2.gz YDMCTFNNORYIAO-QFIPXVFZSA-N 1 2 449.555 4.360 50 0 IIAALO C[C@@H](Sc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(F)cc1 ZINC000012933877 526011626 /nfs/dbraw/zinc/01/16/26/526011626.db2.gz LEFUHFJKYVLFQY-QGZVFWFLSA-N 1 2 439.560 4.181 50 0 IIAALO O=C(NC[C@@H]1CCC[N@H+](Cc2cnc(-c3ccccc3)s2)C1)c1n[nH]c2ccccc21 ZINC000012443431 526513733 /nfs/dbraw/zinc/51/37/33/526513733.db2.gz YQDBZWUURZJLCN-KRWDZBQOSA-N 1 2 431.565 4.328 50 0 IIAALO O=C(NC[C@@H]1CCC[N@@H+](Cc2cnc(-c3ccccc3)s2)C1)c1n[nH]c2ccccc21 ZINC000012443431 526513735 /nfs/dbraw/zinc/51/37/35/526513735.db2.gz YQDBZWUURZJLCN-KRWDZBQOSA-N 1 2 431.565 4.328 50 0 IIAALO O=C(c1ccc(/C=C2/Sc3ccccc3NC2=O)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000020728756 526658724 /nfs/dbraw/zinc/65/87/24/526658724.db2.gz NZUHETUAJWCMFD-OQKWZONESA-N 1 2 442.544 4.129 50 0 IIAALO O=C(CSc1nc2cc(Cl)ccc2s1)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000012766774 527059351 /nfs/dbraw/zinc/05/93/51/527059351.db2.gz CDLCCVOBXDTUFP-KRWDZBQOSA-N 1 2 448.013 4.059 50 0 IIAALO O=C(CSc1nc2cc(Cl)ccc2s1)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000012766774 527059359 /nfs/dbraw/zinc/05/93/59/527059359.db2.gz CDLCCVOBXDTUFP-KRWDZBQOSA-N 1 2 448.013 4.059 50 0 IIAALO O=C(Cn1cc[nH+]c1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 ZINC000012150901 527392735 /nfs/dbraw/zinc/39/27/35/527392735.db2.gz CRFLRMLFFRONNQ-UHFFFAOYSA-N 1 2 444.510 4.268 50 0 IIAALO O=c1c2ccccc2nc(SCc2cccc(Cl)c2)n1CCC[NH+]1CCOCC1 ZINC000022357493 527467491 /nfs/dbraw/zinc/46/74/91/527467491.db2.gz MWMHHOHPLPKYNY-UHFFFAOYSA-N 1 2 429.973 4.065 50 0 IIAALO O=C(/C=C/c1ccccc1)Nc1ccc(N2CC[NH+](Cc3ccc(F)cc3F)CC2)nc1 ZINC000034667883 555792142 /nfs/dbraw/zinc/79/21/42/555792142.db2.gz GCMQQHJBYPKACW-IZZDOVSWSA-N 1 2 434.490 4.334 50 0 IIAALO CCCNC(=O)N[C@@H](C)[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccc(F)cc1 ZINC000034855608 555924315 /nfs/dbraw/zinc/92/43/15/555924315.db2.gz LYSUXPGALFIBJE-HJPURHCSSA-N 1 2 429.536 4.040 50 0 IIAALO CCCNC(=O)N[C@@H](C)[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccc(F)cc1 ZINC000034855608 555924319 /nfs/dbraw/zinc/92/43/19/555924319.db2.gz LYSUXPGALFIBJE-HJPURHCSSA-N 1 2 429.536 4.040 50 0 IIAALO CCCNC(=O)Nc1cc(OC)c(OC)cc1Cc1[nH+]ccc2cc(OC)c(OC)cc21 ZINC000008964887 556237251 /nfs/dbraw/zinc/23/72/51/556237251.db2.gz LAMMIFMHZIKHKS-UHFFFAOYSA-N 1 2 439.512 4.392 50 0 biogenic IIAALO Cc1cc(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)n(-c2ccc(C)cc2)n1 ZINC000014066557 556359299 /nfs/dbraw/zinc/35/92/99/556359299.db2.gz KUVCDVPGXYZDGY-NRFANRHFSA-N 1 2 432.524 4.036 50 0 IIAALO Cc1cc(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)n(-c2ccc(C)cc2)n1 ZINC000014066557 556359301 /nfs/dbraw/zinc/35/93/01/556359301.db2.gz KUVCDVPGXYZDGY-NRFANRHFSA-N 1 2 432.524 4.036 50 0 IIAALO O=C(c1cc(-c2ccccc2F)[nH]n1)N1CC[C@@]2(C1)CCC[N@@H+](Cc1ccccc1F)C2 ZINC000011818983 556360917 /nfs/dbraw/zinc/36/09/17/556360917.db2.gz CRFHLIYXOJMJPC-VWLOTQADSA-N 1 2 436.506 4.483 50 0 IIAALO O=C(c1cc(-c2ccccc2F)[nH]n1)N1CC[C@@]2(C1)CCC[N@H+](Cc1ccccc1F)C2 ZINC000011818983 556360920 /nfs/dbraw/zinc/36/09/20/556360920.db2.gz CRFHLIYXOJMJPC-VWLOTQADSA-N 1 2 436.506 4.483 50 0 IIAALO COc1ccccc1NC(=O)C[N@@H+]1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1 ZINC000012984868 556426180 /nfs/dbraw/zinc/42/61/80/556426180.db2.gz VGTCDVTTZBNWHT-SANMLTNESA-N 1 2 432.520 4.299 50 0 IIAALO COc1ccccc1NC(=O)C[N@H+]1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1 ZINC000012984868 556426183 /nfs/dbraw/zinc/42/61/83/556426183.db2.gz VGTCDVTTZBNWHT-SANMLTNESA-N 1 2 432.520 4.299 50 0 IIAALO CCCCn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc1[C@H](CC)[NH+](C)C ZINC000032691559 556441082 /nfs/dbraw/zinc/44/10/82/556441082.db2.gz WLSCFRLQHWHZTN-INIZCTEOSA-N 1 2 441.548 4.423 50 0 IIAALO CC(C)n1ncc2c1nc(-c1ccco1)cc2C(=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000027999226 556441370 /nfs/dbraw/zinc/44/13/70/556441370.db2.gz ISFRWXBOLCDZTC-UHFFFAOYSA-N 1 2 435.553 4.292 50 0 IIAALO C[N@H+](Cc1nccs1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3ccccn3)C2)cc1 ZINC000014988734 556473737 /nfs/dbraw/zinc/47/37/37/556473737.db2.gz NVVPHIWVAOYVCD-FQEVSTJZSA-N 1 2 436.581 4.101 50 0 IIAALO C[N@@H+](Cc1nccs1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3ccccn3)C2)cc1 ZINC000014988734 556473740 /nfs/dbraw/zinc/47/37/40/556473740.db2.gz NVVPHIWVAOYVCD-FQEVSTJZSA-N 1 2 436.581 4.101 50 0 IIAALO Cc1nc(COc2ccc(F)cc2)sc1C(=O)N1CC[N@@H+](C)C[C@@H]1c1ccccc1 ZINC000030030685 556490001 /nfs/dbraw/zinc/49/00/01/556490001.db2.gz SMKMGMQYVURRCE-HXUWFJFHSA-N 1 2 425.529 4.299 50 0 IIAALO Cc1nc(COc2ccc(F)cc2)sc1C(=O)N1CC[N@H+](C)C[C@@H]1c1ccccc1 ZINC000030030685 556490003 /nfs/dbraw/zinc/49/00/03/556490003.db2.gz SMKMGMQYVURRCE-HXUWFJFHSA-N 1 2 425.529 4.299 50 0 IIAALO CCn1ccnc1C[NH+]1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 ZINC000015063241 556491077 /nfs/dbraw/zinc/49/10/77/556491077.db2.gz IDBCARKOKNJBOJ-UHFFFAOYSA-N 1 2 430.980 4.272 50 0 IIAALO Cc1nonc1[C@H]1CCC[N@@H+]1Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2 ZINC000015064202 556491758 /nfs/dbraw/zinc/49/17/58/556491758.db2.gz UEYAXQUWTJFIRA-HXUWFJFHSA-N 1 2 429.480 4.297 50 0 IIAALO Cc1nonc1[C@H]1CCC[N@H+]1Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2 ZINC000015064202 556491763 /nfs/dbraw/zinc/49/17/63/556491763.db2.gz UEYAXQUWTJFIRA-HXUWFJFHSA-N 1 2 429.480 4.297 50 0 IIAALO CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1c(F)cccc1F ZINC000015068503 556494108 /nfs/dbraw/zinc/49/41/08/556494108.db2.gz FIUWPLLASVJZAS-XOBRGWDASA-N 1 2 430.524 4.101 50 0 IIAALO CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1c(F)cccc1F ZINC000015068503 556494111 /nfs/dbraw/zinc/49/41/11/556494111.db2.gz FIUWPLLASVJZAS-XOBRGWDASA-N 1 2 430.524 4.101 50 0 IIAALO O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCC[N@@H+](Cc2cn3cc(Cl)ccc3n2)CC1 ZINC000072292936 556502675 /nfs/dbraw/zinc/50/26/75/556502675.db2.gz NCSWILUYWAHAPB-UHFFFAOYSA-N 1 2 442.350 4.471 50 0 IIAALO O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCC[N@H+](Cc2cn3cc(Cl)ccc3n2)CC1 ZINC000072292936 556502678 /nfs/dbraw/zinc/50/26/78/556502678.db2.gz NCSWILUYWAHAPB-UHFFFAOYSA-N 1 2 442.350 4.471 50 0 IIAALO COc1cccc(-c2cc(C(F)(F)F)nc(N3[NH2+]C(C4CC4)=C[C@@]3(O)C(F)(F)F)n2)c1 ZINC000013642953 556542868 /nfs/dbraw/zinc/54/28/68/556542868.db2.gz OXBSWWOEABBPSY-QGZVFWFLSA-N 1 2 446.351 4.398 50 0 IIAALO Cc1cccc(-c2c[nH]c([C@H]3CCC[N@@H+]3CC(=O)NCCc3c[nH]c4ccccc34)n2)c1 ZINC000072308652 556565537 /nfs/dbraw/zinc/56/55/37/556565537.db2.gz GCCFHKMZPFGRCL-XMMPIXPASA-N 1 2 427.552 4.362 50 0 IIAALO Cc1cccc(-c2c[nH]c([C@H]3CCC[N@H+]3CC(=O)NCCc3c[nH]c4ccccc34)n2)c1 ZINC000072308652 556565538 /nfs/dbraw/zinc/56/55/38/556565538.db2.gz GCCFHKMZPFGRCL-XMMPIXPASA-N 1 2 427.552 4.362 50 0 IIAALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000000864356 556573429 /nfs/dbraw/zinc/57/34/29/556573429.db2.gz HVCIWYMUPLHVAR-HXUWFJFHSA-N 1 2 439.874 4.344 50 0 IIAALO O=C1NC2(CCCCCCC2)C(=O)N1C[N@@H+]1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000016358608 556602262 /nfs/dbraw/zinc/60/22/62/556602262.db2.gz DRNFWQGNYKLLML-QGZVFWFLSA-N 1 2 426.586 4.468 50 0 IIAALO O=C1NC2(CCCCCCC2)C(=O)N1C[N@H+]1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000016358608 556602263 /nfs/dbraw/zinc/60/22/63/556602263.db2.gz DRNFWQGNYKLLML-QGZVFWFLSA-N 1 2 426.586 4.468 50 0 IIAALO CC[C@H](C)NC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000036252129 556622298 /nfs/dbraw/zinc/62/22/98/556622298.db2.gz OZBNJFSFKBWMHM-YWZLYKJASA-N 1 2 440.415 4.225 50 0 IIAALO CCOC(=O)c1c(C)[nH]c(C(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)c1C ZINC000011764373 556654485 /nfs/dbraw/zinc/65/44/85/556654485.db2.gz XLBHGMFWDMDFJL-UHFFFAOYSA-N 1 2 438.553 4.075 50 0 IIAALO CCOC(=O)c1c(C)[nH]c(C(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)c1C ZINC000011764373 556654487 /nfs/dbraw/zinc/65/44/87/556654487.db2.gz XLBHGMFWDMDFJL-UHFFFAOYSA-N 1 2 438.553 4.075 50 0 IIAALO Cn1cc(C2N3CC4(c5ccccc5)C[NH+]2CC(c2ccccc2)(C3)C4O)c2ccccc21 ZINC000019332238 556737243 /nfs/dbraw/zinc/73/72/43/556737243.db2.gz IUHLXHHZKDZHAJ-UHFFFAOYSA-N 1 2 435.571 4.059 50 0 IIAALO COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1C[NH+]1CCOCC1 ZINC000019559198 556801087 /nfs/dbraw/zinc/80/10/87/556801087.db2.gz BGVAWLOHHDAECK-VWLOTQADSA-N 1 2 429.520 4.299 50 0 IIAALO CC(C)CN(CC(C)C)C(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1Cc1ccccc1 ZINC000002653997 556802469 /nfs/dbraw/zinc/80/24/69/556802469.db2.gz VCUFGSXXMPSLSG-LJQANCHMSA-N 1 2 431.650 4.182 50 0 IIAALO COc1ccc(C)c2sc(N(CCC[NH+]3CCOCC3)C(=O)c3cccs3)nc21 ZINC000022997875 556838825 /nfs/dbraw/zinc/83/88/25/556838825.db2.gz DPEOPTFSUDRNMB-UHFFFAOYSA-N 1 2 431.583 4.044 50 0 IIAALO COc1cccc2c(C)cc(-c3cc4c(c(OC)c3)OCCN(Cc3c[nH+]c[nH]3)C4)nc12 ZINC000067871871 556847685 /nfs/dbraw/zinc/84/76/85/556847685.db2.gz HVZBGUYUPZZFIV-UHFFFAOYSA-N 1 2 430.508 4.345 50 0 IIAALO COc1cccc2c(C)cc(-c3cc4c(c(OC)c3)OCCN(Cc3c[nH]c[nH+]3)C4)nc12 ZINC000067871871 556847688 /nfs/dbraw/zinc/84/76/88/556847688.db2.gz HVZBGUYUPZZFIV-UHFFFAOYSA-N 1 2 430.508 4.345 50 0 IIAALO COc1cccc(-c2nc(C)c(-c3ccc(SCC[NH+]4CCOCC4)nn3)s2)c1 ZINC000033086754 556857260 /nfs/dbraw/zinc/85/72/60/556857260.db2.gz DFQJLNATPQPNOC-UHFFFAOYSA-N 1 2 428.583 4.008 50 0 IIAALO O=C(NCc1cccc(Br)c1)C1CCN(c2ccc(-n3cccc3)c[nH+]2)CC1 ZINC000033106227 556858621 /nfs/dbraw/zinc/85/86/21/556858621.db2.gz JQGBUGKBFFSYCJ-UHFFFAOYSA-N 1 2 439.357 4.168 50 0 IIAALO CCn1c2ccccc2[nH+]c1N1CCN(C(=O)Nc2ccc(Br)c(C)c2)CC1 ZINC000033106461 556859146 /nfs/dbraw/zinc/85/91/46/556859146.db2.gz CGPBXNYSKBANKX-UHFFFAOYSA-N 1 2 442.361 4.481 50 0 IIAALO COc1cccc(CNC(=O)NCCn2c(CCc3ccccc3)[nH+]c3ccccc32)c1 ZINC000033252162 556892624 /nfs/dbraw/zinc/89/26/24/556892624.db2.gz SCPRFUDWZFKPDA-UHFFFAOYSA-N 1 2 428.536 4.330 50 0 IIAALO CCc1ccc(OCc2ccc(-c3n[nH]c(=S)n3CCC[NH+]3CCOCC3)cc2)cc1 ZINC000020028609 556967513 /nfs/dbraw/zinc/96/75/13/556967513.db2.gz MHRWSYAOWSQDCL-UHFFFAOYSA-N 1 2 438.597 4.471 50 0 IIAALO Cc1cc(C)cc(OCn2ccc(C(=O)N3CC[NH+](Cc4cccc(Cl)c4)CC3)n2)c1 ZINC000020028691 556967626 /nfs/dbraw/zinc/96/76/26/556967626.db2.gz FUTJCLBWMBBYME-UHFFFAOYSA-N 1 2 438.959 4.148 50 0 IIAALO Cc1cccc(C[NH+]2CCN(C(=O)c3ccn(COc4cc(C)ccc4Cl)n3)CC2)c1 ZINC000020028699 556967909 /nfs/dbraw/zinc/96/79/09/556967909.db2.gz ONVWAWXOOSUIMA-UHFFFAOYSA-N 1 2 438.959 4.148 50 0 IIAALO C[C@H](NC(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000036440957 556977477 /nfs/dbraw/zinc/97/74/77/556977477.db2.gz WJFODFSQJVOHRF-NPMXOYFQSA-N 1 2 440.590 4.406 50 0 IIAALO C[C@H](NC(=O)C[N@H+]1CCc2sccc2[C@@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000036440957 556977480 /nfs/dbraw/zinc/97/74/80/556977480.db2.gz WJFODFSQJVOHRF-NPMXOYFQSA-N 1 2 440.590 4.406 50 0 IIAALO Cc1c(C(=O)NCc2ccc(N3CCCC3)[nH+]c2)cnn1-c1cccc(C(F)(F)F)c1 ZINC000023101677 557001219 /nfs/dbraw/zinc/00/12/19/557001219.db2.gz SHEUWGCNJZAHFH-UHFFFAOYSA-N 1 2 429.446 4.125 50 0 IIAALO Cc1noc([C@@H](Sc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)c2ccccc2)n1 ZINC000097000546 557012999 /nfs/dbraw/zinc/01/29/99/557012999.db2.gz HEMIIEDAUHTREM-NRFANRHFSA-N 1 2 432.553 4.436 50 0 IIAALO COc1ccc(C[NH+]2CCN(C(=O)c3sc(-c4ccc(F)cc4)nc3C)CC2)cc1 ZINC000022955430 557054507 /nfs/dbraw/zinc/05/45/07/557054507.db2.gz ACUAOJZGJCFKIC-UHFFFAOYSA-N 1 2 425.529 4.224 50 0 IIAALO O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)NCc1ccc(Cn2cc[nH+]c2)cc1 ZINC000048286376 557058482 /nfs/dbraw/zinc/05/84/82/557058482.db2.gz DHRZWZBKCZMIQQ-UHFFFAOYSA-N 1 2 435.915 4.274 50 0 IIAALO CC[NH+](CC)Cc1nc(C2(NC(=O)/C=C/c3cccc(Br)c3)CCCC2)no1 ZINC000048354501 557072616 /nfs/dbraw/zinc/07/26/16/557072616.db2.gz OKFUXYGEUJVNAN-ZHACJKMWSA-N 1 2 447.377 4.273 50 0 IIAALO O=C(CC[C@@H]1CCC[N@H+](Cc2cc3ccccc3o2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000023478581 557094003 /nfs/dbraw/zinc/09/40/03/557094003.db2.gz ZHNUZHYAWMWNFD-NRFANRHFSA-N 1 2 432.568 4.169 50 0 IIAALO COc1ccc(Cc2nnc(C3CC[NH+](CC(=O)Nc4cccc(F)c4)CC3)s2)cc1 ZINC000049367085 557094533 /nfs/dbraw/zinc/09/45/33/557094533.db2.gz ANRKRPFPSHKFMC-UHFFFAOYSA-N 1 2 440.544 4.095 50 0 IIAALO CCOc1ccc(C(=O)N2CCN(c3cc(Nc4ccc(C)cc4)nc(C)[nH+]3)CC2)cc1 ZINC000033318306 557099781 /nfs/dbraw/zinc/09/97/81/557099781.db2.gz IWLJXUMOXMDSEQ-UHFFFAOYSA-N 1 2 431.540 4.198 50 0 IIAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(NC(=O)c2ccco2)s1)c1ccc(Cl)cc1 ZINC000023699399 557107205 /nfs/dbraw/zinc/10/72/05/557107205.db2.gz LUEHHRCVPMTAPK-GOSISDBHSA-N 1 2 440.912 4.500 50 0 IIAALO Cn1cc[nH+]c1[C@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccccc1 ZINC000023774215 557115595 /nfs/dbraw/zinc/11/55/95/557115595.db2.gz QMBFOXLVSNBDQR-GOSISDBHSA-N 1 2 439.928 4.121 50 0 IIAALO Cc1cccc(C)c1NC(=O)CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccccc1)CC2 ZINC000033331748 557115614 /nfs/dbraw/zinc/11/56/14/557115614.db2.gz FTRCGAFWKHLTFO-UHFFFAOYSA-N 1 2 434.565 4.088 50 0 IIAALO Cc1cccc(C)c1NC(=O)CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccccc1)CC2 ZINC000033331748 557115618 /nfs/dbraw/zinc/11/56/18/557115618.db2.gz FTRCGAFWKHLTFO-UHFFFAOYSA-N 1 2 434.565 4.088 50 0 IIAALO O=C(CCC(=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)c1ccc2ccccc2c1 ZINC000023866862 557121511 /nfs/dbraw/zinc/12/15/11/557121511.db2.gz USJRVCWNKZMZSD-UHFFFAOYSA-N 1 2 428.532 4.082 50 0 IIAALO O=C(c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)N1CC[NH+](Cc2ccsc2)CC1 ZINC000023908346 557125087 /nfs/dbraw/zinc/12/50/87/557125087.db2.gz AUDGBJUMDBNGBP-HSZRJFAPSA-N 1 2 432.545 4.160 50 0 IIAALO O=S(=O)(c1c(Cl)cccc1Cl)N1CC[NH+](Cc2cccc3cccnc32)CC1 ZINC000024193357 557140531 /nfs/dbraw/zinc/14/05/31/557140531.db2.gz CAYDFBJXEVTUMR-UHFFFAOYSA-N 1 2 436.364 4.048 50 0 IIAALO O=S(=O)(N[C@@H]1CCN(c2cccc[nH+]2)C1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1 ZINC000206829890 557163071 /nfs/dbraw/zinc/16/30/71/557163071.db2.gz QRXVGZCSAWHADZ-LJQANCHMSA-N 1 2 447.482 4.325 50 0 IIAALO O=S(=O)(CCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1 ZINC000096298872 557194692 /nfs/dbraw/zinc/19/46/92/557194692.db2.gz COQLSIWWTRGVGP-UHFFFAOYSA-N 1 2 438.568 4.007 50 0 IIAALO O=C(CSC(c1ccccc1)c1ccccc1)NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000025289683 557202709 /nfs/dbraw/zinc/20/27/09/557202709.db2.gz RNPAYRWZAWTBON-UHFFFAOYSA-N 1 2 433.577 4.057 50 0 IIAALO Cc1cc(N2CCN(Cc3nc(-c4ccc(C(F)(F)F)cc4)no3)CC2)nc(C(C)C)[nH+]1 ZINC000025352234 557205675 /nfs/dbraw/zinc/20/56/75/557205675.db2.gz JHMKAYAAUIKICH-UHFFFAOYSA-N 1 2 446.477 4.299 50 0 IIAALO COc1ccc(Br)cc1C[N@H+](C)[C@H](C)C(=O)Nc1cccc2ncccc21 ZINC000026326464 557239002 /nfs/dbraw/zinc/23/90/02/557239002.db2.gz KOTOFWDKZSZXGZ-CQSZACIVSA-N 1 2 428.330 4.465 50 0 IIAALO COc1ccc(Br)cc1C[N@@H+](C)[C@H](C)C(=O)Nc1cccc2ncccc21 ZINC000026326464 557239007 /nfs/dbraw/zinc/23/90/07/557239007.db2.gz KOTOFWDKZSZXGZ-CQSZACIVSA-N 1 2 428.330 4.465 50 0 IIAALO COc1ccc(-c2noc(C[NH+]3CCC(C(=O)c4ccc(C)cc4C)CC3)n2)cc1OC ZINC000026641493 557245835 /nfs/dbraw/zinc/24/58/35/557245835.db2.gz KFRQNZAOZCBPTO-UHFFFAOYSA-N 1 2 435.524 4.466 50 0 IIAALO O=C(NCc1noc(C[N@H+](CCc2ccccc2)Cc2ccccc2)n1)c1ccccc1 ZINC000026649311 557246139 /nfs/dbraw/zinc/24/61/39/557246139.db2.gz YWUVTFILWDBAJT-UHFFFAOYSA-N 1 2 426.520 4.245 50 0 IIAALO O=C(NCc1noc(C[N@@H+](CCc2ccccc2)Cc2ccccc2)n1)c1ccccc1 ZINC000026649311 557246141 /nfs/dbraw/zinc/24/61/41/557246141.db2.gz YWUVTFILWDBAJT-UHFFFAOYSA-N 1 2 426.520 4.245 50 0 IIAALO C[C@@H](NC(=O)[C@H](c1cccc(Br)c1)[NH+]1CCCC1)c1ccc2c(c1)OCCO2 ZINC000072306943 557295973 /nfs/dbraw/zinc/29/59/73/557295973.db2.gz QGYFLIUYJAFTAY-VFNWGFHPSA-N 1 2 445.357 4.235 50 0 IIAALO O=C([C@H]1COc2ccccc2O1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023334864 557349708 /nfs/dbraw/zinc/34/97/08/557349708.db2.gz AXPUJYPWLYYGJH-JWQCQUIFSA-N 1 2 448.950 4.414 50 0 IIAALO CCN1C[C@H](C[N@H+](C)Cc2nc(=O)c3c(-c4ccccc4)csc3[nH]2)Oc2ccccc21 ZINC000023936611 557387746 /nfs/dbraw/zinc/38/77/46/557387746.db2.gz MZQXTLVMOAASIO-SFHVURJKSA-N 1 2 446.576 4.371 50 0 IIAALO CCN1C[C@H](C[N@@H+](C)Cc2nc(=O)c3c(-c4ccccc4)csc3[nH]2)Oc2ccccc21 ZINC000023936611 557387748 /nfs/dbraw/zinc/38/77/48/557387748.db2.gz MZQXTLVMOAASIO-SFHVURJKSA-N 1 2 446.576 4.371 50 0 IIAALO COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)c1noc([C@H](c2ccccc2)[NH+](C)C)n1 ZINC000225631408 557754640 /nfs/dbraw/zinc/75/46/40/557754640.db2.gz SIYCBEFRTULGTL-UXHICEINSA-N 1 2 438.528 4.343 50 0 IIAALO OC1(c2cccc(OC(F)(F)F)c2)CC[NH+](Cc2csc([C@@H]3CCCO3)n2)CC1 ZINC000225666251 557759730 /nfs/dbraw/zinc/75/97/30/557759730.db2.gz ULPLUZYHKXPPFU-KRWDZBQOSA-N 1 2 428.476 4.377 50 0 IIAALO COc1ccc(OC)c([C@H]2C(C(=O)N3CCCCC3)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000008592689 562952437 /nfs/dbraw/zinc/95/24/37/562952437.db2.gz HVIDIXMGTJXNDD-QHCPKHFHSA-N 1 2 432.524 4.355 50 0 IIAALO Cc1ccccc1C1=NO[C@@H](C[N@H+](Cc2ccc(F)cc2F)C[C@@H](O)COCC(C)C)C1 ZINC000104982549 568622887 /nfs/dbraw/zinc/62/28/87/568622887.db2.gz DMRYSLFNTGJWCI-FGZHOGPDSA-N 1 2 446.538 4.302 50 0 IIAALO Cc1ccccc1C1=NO[C@@H](C[N@@H+](Cc2ccc(F)cc2F)C[C@@H](O)COCC(C)C)C1 ZINC000104982549 568622888 /nfs/dbraw/zinc/62/28/88/568622888.db2.gz DMRYSLFNTGJWCI-FGZHOGPDSA-N 1 2 446.538 4.302 50 0 IIAALO FC(F)(F)c1ccc(-c2noc(CN3CC[NH+](Cc4ccc5c(c4)CCO5)CC3)n2)cc1 ZINC000025436247 568657998 /nfs/dbraw/zinc/65/79/98/568657998.db2.gz QLOLXKABOBGCJJ-UHFFFAOYSA-N 1 2 444.457 4.008 50 0 IIAALO CCOC(=O)c1c(C)c(C(C)=O)sc1NC(=O)C[N@H+](C)Cc1ccc(SC)cc1 ZINC000003587033 568751299 /nfs/dbraw/zinc/75/12/99/568751299.db2.gz ZANSKUBGDBXXRY-UHFFFAOYSA-N 1 2 434.583 4.228 50 0 IIAALO CCOC(=O)c1c(C)c(C(C)=O)sc1NC(=O)C[N@@H+](C)Cc1ccc(SC)cc1 ZINC000003587033 568751302 /nfs/dbraw/zinc/75/13/02/568751302.db2.gz ZANSKUBGDBXXRY-UHFFFAOYSA-N 1 2 434.583 4.228 50 0 IIAALO CCC[C@H](C)NC(=O)CSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(OC)cc1 ZINC000025749594 568779171 /nfs/dbraw/zinc/77/91/71/568779171.db2.gz QUERIRQHOWDAPP-ROUUACIJSA-N 1 2 445.633 4.220 50 0 IIAALO CN(C[C@@H](c1cccs1)[NH+]1CCOCC1)C(=O)c1ccc(Sc2ccccn2)cc1 ZINC000083859032 568783655 /nfs/dbraw/zinc/78/36/55/568783655.db2.gz KKXPYPPPWJFRCM-FQEVSTJZSA-N 1 2 439.606 4.440 50 0 IIAALO CS(=O)(=O)c1cccc(OCC[N@H+]2CC=C(c3ccccc3C(F)(F)F)CC2)c1 ZINC000083989895 568788781 /nfs/dbraw/zinc/78/87/81/568788781.db2.gz AEKJJBLMFYQETH-UHFFFAOYSA-N 1 2 425.472 4.277 50 0 IIAALO CS(=O)(=O)c1cccc(OCC[N@@H+]2CC=C(c3ccccc3C(F)(F)F)CC2)c1 ZINC000083989895 568788783 /nfs/dbraw/zinc/78/87/83/568788783.db2.gz AEKJJBLMFYQETH-UHFFFAOYSA-N 1 2 425.472 4.277 50 0 IIAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C[C@@H](C)S3)c(C)c1 ZINC000015730524 568814128 /nfs/dbraw/zinc/81/41/28/568814128.db2.gz SSFXOVIJHVNELL-OAHLLOKOSA-N 1 2 433.599 4.465 50 0 IIAALO O=S(=O)(c1ccccc1C(F)(F)F)N1CC[NH+](Cc2csc3ccccc23)CC1 ZINC000035343842 568880471 /nfs/dbraw/zinc/88/04/71/568880471.db2.gz CCADAKYLOAOWSO-UHFFFAOYSA-N 1 2 440.512 4.427 50 0 IIAALO Cc1ccc(NC(=O)C[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(Cl)c1 ZINC000012980962 568893920 /nfs/dbraw/zinc/89/39/20/568893920.db2.gz PBYLVVICAQJNQW-UHFFFAOYSA-N 1 2 426.870 4.213 50 0 IIAALO Cc1ccc(NC(=O)C[N@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(Cl)c1 ZINC000012980962 568893922 /nfs/dbraw/zinc/89/39/22/568893922.db2.gz PBYLVVICAQJNQW-UHFFFAOYSA-N 1 2 426.870 4.213 50 0 IIAALO CCS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@H]2Cn2c(C)[nH+]c3ccccc32)c1 ZINC000089274568 568909985 /nfs/dbraw/zinc/90/99/85/568909985.db2.gz FCHWKMRBAACKRA-INIZCTEOSA-N 1 2 445.972 4.097 50 0 IIAALO C[C@H](NC(=O)C[N@@H+]1CCc2sccc2[C@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000239432766 568911582 /nfs/dbraw/zinc/91/15/82/568911582.db2.gz WJFODFSQJVOHRF-WNSKOXEYSA-N 1 2 440.590 4.406 50 0 IIAALO C[C@H](NC(=O)C[N@H+]1CCc2sccc2[C@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000239432766 568911584 /nfs/dbraw/zinc/91/15/84/568911584.db2.gz WJFODFSQJVOHRF-WNSKOXEYSA-N 1 2 440.590 4.406 50 0 IIAALO CCCN1c2ccc(Br)cc2[C@@]2([NH2+]CCc3c4cc(OC)ccc4[nH]c32)C1=O ZINC000020064242 568930738 /nfs/dbraw/zinc/93/07/38/568930738.db2.gz ZYWWGESKJBBAGN-QFIPXVFZSA-N 1 2 440.341 4.085 50 0 biogenic IIAALO Cc1nc([C@H](C)[NH+]2CCN(Cc3noc(C4CC4)n3)CC2)oc1-c1ccc(Cl)cc1 ZINC000089557967 568937337 /nfs/dbraw/zinc/93/73/37/568937337.db2.gz CGXYCGJEHOFMGA-HNNXBMFYSA-N 1 2 427.936 4.443 50 0 IIAALO Cc1nc(C(C)C)sc1[C@@H](C)[N@H+](C)CC(=O)Nc1sc2c(c1C(N)=O)CCCC2 ZINC000089558937 568937365 /nfs/dbraw/zinc/93/73/65/568937365.db2.gz GFAJUOGMUADICC-CYBMUJFWSA-N 1 2 434.631 4.246 50 0 IIAALO Cc1nc(C(C)C)sc1[C@@H](C)[N@@H+](C)CC(=O)Nc1sc2c(c1C(N)=O)CCCC2 ZINC000089558937 568937367 /nfs/dbraw/zinc/93/73/67/568937367.db2.gz GFAJUOGMUADICC-CYBMUJFWSA-N 1 2 434.631 4.246 50 0 IIAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(OC)c(OC)c1)[N@H+]1C[C@H](C)C[C@H](C)C1)S2 ZINC000016690132 568938583 /nfs/dbraw/zinc/93/85/83/568938583.db2.gz SRKGKCBQIXHYPJ-KSMMKXTCSA-N 1 2 430.574 4.143 50 0 IIAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(OC)c(OC)c1)[N@@H+]1C[C@H](C)C[C@H](C)C1)S2 ZINC000016690132 568938584 /nfs/dbraw/zinc/93/85/84/568938584.db2.gz SRKGKCBQIXHYPJ-KSMMKXTCSA-N 1 2 430.574 4.143 50 0 IIAALO CCOc1cc(C[N@@H+]2Cc3ccccc3C[C@@H]2C(=O)N2CCc3ccccc3C2)ccc1O ZINC000036217822 568977780 /nfs/dbraw/zinc/97/77/80/568977780.db2.gz KVUCKXZHZQBNKM-RUZDIDTESA-N 1 2 442.559 4.303 50 0 IIAALO CCOc1cc(C[N@H+]2Cc3ccccc3C[C@@H]2C(=O)N2CCc3ccccc3C2)ccc1O ZINC000036217822 568977781 /nfs/dbraw/zinc/97/77/81/568977781.db2.gz KVUCKXZHZQBNKM-RUZDIDTESA-N 1 2 442.559 4.303 50 0 IIAALO CCc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)N[C@@H](C)c3ccccc3)C3CCCC3)CC2)cc1 ZINC000036252304 568983995 /nfs/dbraw/zinc/98/39/95/568983995.db2.gz DWUYEQJGMLJNDQ-LVXARBLLSA-N 1 2 447.623 4.443 50 0 IIAALO O=C(C[NH+]1CCC(c2nc(-c3ccc(F)cc3)no2)CC1)Nc1ccc(F)cc1Cl ZINC000065184173 569114099 /nfs/dbraw/zinc/11/40/99/569114099.db2.gz MTUCRKAUTLNBLY-UHFFFAOYSA-N 1 2 432.858 4.486 50 0 IIAALO CCn1nc(C)c2c1nc(-c1ccc(C)cc1)cc2C(=O)N1CC[NH+](Cc2ccco2)CC1 ZINC000036613236 569123756 /nfs/dbraw/zinc/12/37/56/569123756.db2.gz QYXBJHQWAMVLMG-UHFFFAOYSA-N 1 2 443.551 4.286 50 0 IIAALO CCn1cc(Cl)c(C(=O)N2CCC[C@@]3(C2)Nc2ccccc2NC3=[NH+]C(C)(C)C)n1 ZINC000065260117 569125052 /nfs/dbraw/zinc/12/50/52/569125052.db2.gz LWAOCXOOYSXRHU-QFIPXVFZSA-N 1 2 428.968 4.075 50 0 IIAALO O=C(CCC1CCN(c2cc(NC3CC3)[nH+]cn2)CC1)NCc1ccc(F)cc1Cl ZINC000065274130 569128429 /nfs/dbraw/zinc/12/84/29/569128429.db2.gz WSQLTWQVWBYPJI-UHFFFAOYSA-N 1 2 431.943 4.156 50 0 IIAALO O=C(CCC1CCN(c2cc(NC3CC3)nc[nH+]2)CC1)NCc1ccc(F)cc1Cl ZINC000065274130 569128430 /nfs/dbraw/zinc/12/84/30/569128430.db2.gz WSQLTWQVWBYPJI-UHFFFAOYSA-N 1 2 431.943 4.156 50 0 IIAALO CCCNc1cc(N2CCC(CCC(=O)NCc3ccc(F)cc3Cl)CC2)nc[nH+]1 ZINC000065274248 569128457 /nfs/dbraw/zinc/12/84/57/569128457.db2.gz SSYYENBVJJMVEO-UHFFFAOYSA-N 1 2 433.959 4.404 50 0 IIAALO CCCNc1cc(N2CCC(CCC(=O)NCc3ccc(F)cc3Cl)CC2)[nH+]cn1 ZINC000065274248 569128458 /nfs/dbraw/zinc/12/84/58/569128458.db2.gz SSYYENBVJJMVEO-UHFFFAOYSA-N 1 2 433.959 4.404 50 0 IIAALO C[C@@H](Sc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)C(=O)N1CCc2ccccc2C1 ZINC000013295087 569154861 /nfs/dbraw/zinc/15/48/61/569154861.db2.gz YLBVFSPHIHSTGZ-OAHLLOKOSA-N 1 2 433.512 4.020 50 0 IIAALO CC(C)(C)OC(=O)N1CC[C@@H](C[N@@H+]2CCO[C@H](c3cccc(Br)c3)C2)C1 ZINC000170637849 569178439 /nfs/dbraw/zinc/17/84/39/569178439.db2.gz ARGICGFFXFBWSL-YJBOKZPZSA-N 1 2 425.367 4.079 50 0 IIAALO CC(C)(C)OC(=O)N1CC[C@@H](C[N@H+]2CCO[C@H](c3cccc(Br)c3)C2)C1 ZINC000170637849 569178440 /nfs/dbraw/zinc/17/84/40/569178440.db2.gz ARGICGFFXFBWSL-YJBOKZPZSA-N 1 2 425.367 4.079 50 0 IIAALO C[N@H+](Cc1nc(-c2ccc(Cl)cc2)no1)Cc1ccc(C(=O)NCC(F)(F)F)cc1 ZINC000027299565 569190143 /nfs/dbraw/zinc/19/01/43/569190143.db2.gz JRCWBJMKSCYZOS-UHFFFAOYSA-N 1 2 438.837 4.314 50 0 IIAALO C[N@@H+](Cc1nc(-c2ccc(Cl)cc2)no1)Cc1ccc(C(=O)NCC(F)(F)F)cc1 ZINC000027299565 569190145 /nfs/dbraw/zinc/19/01/45/569190145.db2.gz JRCWBJMKSCYZOS-UHFFFAOYSA-N 1 2 438.837 4.314 50 0 IIAALO CC(C)CC(=O)N1CC[NH+](CCN2C(=O)[C@@H](C)S[C@@H]2c2ccc(C(C)(C)C)cc2)CC1 ZINC000037438130 569196375 /nfs/dbraw/zinc/19/63/75/569196375.db2.gz VRZNRFNTVXMUTN-NTKDMRAZSA-N 1 2 445.673 4.137 50 0 IIAALO COc1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)cc1Cl ZINC000002450947 569304936 /nfs/dbraw/zinc/30/49/36/569304936.db2.gz JDLGWIIKPJCYHR-UHFFFAOYSA-N 1 2 425.901 4.208 50 0 IIAALO C[C@H](C[NH+]1CCOCC1)N(Cc1ccccc1)C(=O)Nc1nnc(CC2CCCC2)s1 ZINC000078751564 569318845 /nfs/dbraw/zinc/31/88/45/569318845.db2.gz JCHAYTQHUNUSPJ-GOSISDBHSA-N 1 2 443.617 4.026 50 0 IIAALO C[C@@H]1CCN(C(=O)CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)c2ccccc2S1 ZINC000095351138 569361979 /nfs/dbraw/zinc/36/19/79/569361979.db2.gz UOTVBVBSZFJNLU-GOSISDBHSA-N 1 2 430.017 4.375 50 0 IIAALO CCCCN1C(=O)c2ccc(-c3nc(CCn4c(C)[nH+]c5ccccc54)no3)cc2C1=O ZINC000095942971 569375555 /nfs/dbraw/zinc/37/55/55/569375555.db2.gz TUYSKJZONJSORX-UHFFFAOYSA-N 1 2 429.480 4.034 50 0 IIAALO COC[C@H](C)n1c(C)cc(C(=O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C ZINC000095950865 569376645 /nfs/dbraw/zinc/37/66/45/569376645.db2.gz PVCBRQCWSCHKJN-KRWDZBQOSA-N 1 2 437.506 4.336 50 0 IIAALO COC[C@@H](C)n1c(C)cc(C(=O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C ZINC000095950866 569376672 /nfs/dbraw/zinc/37/66/72/569376672.db2.gz PVCBRQCWSCHKJN-QGZVFWFLSA-N 1 2 437.506 4.336 50 0 IIAALO O=C(NCCc1cccs1)C1CCN(c2cc(-n3ccc4ccccc43)nc[nH+]2)CC1 ZINC000096124053 569385428 /nfs/dbraw/zinc/38/54/28/569385428.db2.gz YSPBRDLZFGDQCF-UHFFFAOYSA-N 1 2 431.565 4.057 50 0 IIAALO Cc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)c3ccco3)CC2)c1Cc1ccccc1F ZINC000096316983 569393055 /nfs/dbraw/zinc/39/30/55/569393055.db2.gz YKFQWZONRPAXGQ-UHFFFAOYSA-N 1 2 436.531 4.269 50 0 IIAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3cc(F)c(Cl)cc3Cl)CC2)c1 ZINC000029985769 569439988 /nfs/dbraw/zinc/43/99/88/569439988.db2.gz YAMROKJCOMUBPV-UHFFFAOYSA-N 1 2 427.303 4.108 50 0 IIAALO C[C@H](c1nnc(SCC(=O)N(C)c2ccccc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000003552137 569453872 /nfs/dbraw/zinc/45/38/72/569453872.db2.gz SEHRSNDWAORQJN-OAHLLOKOSA-N 1 2 429.977 4.298 50 0 IIAALO COc1ccc(/C=C/C(=O)Nc2ccc(Nc3cc(-n4cc[nH+]c4)ncn3)cc2)cc1OC ZINC000038488272 569463001 /nfs/dbraw/zinc/46/30/01/569463001.db2.gz KAVZRZWNSQFYKX-ONNFQVAWSA-N 1 2 442.479 4.075 50 0 IIAALO O=C(Nc1cc(Cl)ccc1OCC(F)(F)F)N1CC[NH+](Cc2ccncc2)CC1 ZINC000040104565 569488197 /nfs/dbraw/zinc/48/81/97/569488197.db2.gz IAGFWZSELNTLBQ-UHFFFAOYSA-N 1 2 428.842 4.026 50 0 IIAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)Nc1ccccc1Br ZINC000008964403 569491227 /nfs/dbraw/zinc/49/12/27/569491227.db2.gz UAYBDHJCWBNTEL-UHFFFAOYSA-N 1 2 440.326 4.309 50 0 IIAALO Cc1ccc([C@H](C)NC(=O)C[N@@H+]2CCc3ccccc3[C@H]2C(=O)N2CCCCC2)c(C)c1 ZINC000245237951 569500482 /nfs/dbraw/zinc/50/04/82/569500482.db2.gz MWFVTFSOGGYSEJ-LVXARBLLSA-N 1 2 433.596 4.093 50 0 IIAALO Cc1ccc([C@H](C)NC(=O)C[N@H+]2CCc3ccccc3[C@H]2C(=O)N2CCCCC2)c(C)c1 ZINC000245237951 569500483 /nfs/dbraw/zinc/50/04/83/569500483.db2.gz MWFVTFSOGGYSEJ-LVXARBLLSA-N 1 2 433.596 4.093 50 0 IIAALO CCOC(=O)[C@@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)c1ccccc1 ZINC000009464619 569537714 /nfs/dbraw/zinc/53/77/14/569537714.db2.gz HSDRNBBBJSXAJR-BEFAXECRSA-N 1 2 428.533 4.426 50 0 IIAALO CC[C@@H](c1nnc(SCC(=O)N2c3ccccc3C[C@H]2C)n1Cc1ccccc1)[NH+](C)C ZINC000009516334 569543421 /nfs/dbraw/zinc/54/34/21/569543421.db2.gz BVVQLMXEZOOZSM-NQIIRXRSSA-N 1 2 449.624 4.409 50 0 IIAALO Cc1cccc(NC(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)c1C ZINC000009794087 569568409 /nfs/dbraw/zinc/56/84/09/569568409.db2.gz WHHMCUIBFHFKHP-INIZCTEOSA-N 1 2 427.549 4.377 50 0 IIAALO CCOC(=O)c1sc(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1C ZINC000010128730 569577980 /nfs/dbraw/zinc/57/79/80/569577980.db2.gz MDUONLJFHJSJRT-KRWDZBQOSA-N 1 2 444.553 4.170 50 0 IIAALO CCOC(=O)c1sc(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1C ZINC000010128730 569577981 /nfs/dbraw/zinc/57/79/81/569577981.db2.gz MDUONLJFHJSJRT-KRWDZBQOSA-N 1 2 444.553 4.170 50 0 IIAALO Cc1nc(COc2cccc(C(=O)N3CCCN(c4[nH]c5ccccc5[nH+]4)CC3)c2)cs1 ZINC000071853527 569582498 /nfs/dbraw/zinc/58/24/98/569582498.db2.gz XBKFLZQWXRWXJW-UHFFFAOYSA-N 1 2 447.564 4.259 50 0 IIAALO O=C(C[NH+]1CC(c2nc(-c3cccc(Cl)c3)no2)C1)Nc1ccc(Br)cc1 ZINC000077190896 569585916 /nfs/dbraw/zinc/58/59/16/569585916.db2.gz WCDMENDEWGIZGR-UHFFFAOYSA-N 1 2 447.720 4.190 50 0 IIAALO O=C(C[NH+]1CC(c2nc(-c3cccc(Cl)c3)no2)C1)Nc1ccc(C(F)(F)F)cc1 ZINC000077190904 569585944 /nfs/dbraw/zinc/58/59/44/569585944.db2.gz FAERDIWIBRGHCS-UHFFFAOYSA-N 1 2 436.821 4.447 50 0 IIAALO C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCCCn1cc[nH+]c1 ZINC000006283070 193895459 /nfs/dbraw/zinc/89/54/59/193895459.db2.gz XLWKDROHNLINJP-AWEZNQCLSA-N 1 2 435.475 4.046 50 0 IIAALO Cc1cc(N2CCN(c3ncccn3)CC2)[nH+]c2ccc(NC(=O)C3CCCCC3)cc12 ZINC000003650105 132267129 /nfs/dbraw/zinc/26/71/29/132267129.db2.gz OJVDXSBJJJOILA-UHFFFAOYSA-N 1 2 430.556 4.179 50 0 IIAALO Cc1ccc2[nH]c(N3CCC(C(=O)N4CCN(c5cccc(Cl)c5)CC4)CC3)[nH+]c2c1 ZINC000008599345 132285926 /nfs/dbraw/zinc/28/59/26/132285926.db2.gz QASARHAWWLHGAL-UHFFFAOYSA-N 1 2 437.975 4.090 50 0 IIAALO Cc1ccc2[nH+]c(N3CCC(C(=O)N4CCN(c5cccc(Cl)c5)CC4)CC3)[nH]c2c1 ZINC000008599345 132285930 /nfs/dbraw/zinc/28/59/30/132285930.db2.gz QASARHAWWLHGAL-UHFFFAOYSA-N 1 2 437.975 4.090 50 0 IIAALO COc1ccc(C[NH+]2CCN(c3cc(C)nc4c(-c5ccccc5)c(C)nn43)CC2)cc1F ZINC000008843979 132295917 /nfs/dbraw/zinc/29/59/17/132295917.db2.gz ZPQXTMIDPIGXLK-UHFFFAOYSA-N 1 2 445.542 4.483 50 0 IIAALO O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009970847 132333207 /nfs/dbraw/zinc/33/32/07/132333207.db2.gz QELIKRBUMOVTIF-UHFFFAOYSA-N 1 2 430.986 4.299 50 0 IIAALO CC(=O)c1cc2c(cc1NC(=O)C[N@@H+]1CCC[C@H](c3nc4ccccc4s3)C1)OCO2 ZINC000012782413 518293924 /nfs/dbraw/zinc/29/39/24/518293924.db2.gz LEPHFQGBNQGKPP-HNNXBMFYSA-N 1 2 437.521 4.046 50 0 IIAALO CC(=O)c1cc2c(cc1NC(=O)C[N@H+]1CCC[C@H](c3nc4ccccc4s3)C1)OCO2 ZINC000012782413 518293930 /nfs/dbraw/zinc/29/39/30/518293930.db2.gz LEPHFQGBNQGKPP-HNNXBMFYSA-N 1 2 437.521 4.046 50 0 IIAALO CCCCOc1ccc(CNC(=O)C[N@H+]2CC=C(c3cnn(-c4ccccc4)c3)CC2)cc1 ZINC000035404320 520875801 /nfs/dbraw/zinc/87/58/01/520875801.db2.gz XQRAKEVKABURAB-UHFFFAOYSA-N 1 2 444.579 4.457 50 0 IIAALO CCCCOc1ccc(CNC(=O)C[N@@H+]2CC=C(c3cnn(-c4ccccc4)c3)CC2)cc1 ZINC000035404320 520875806 /nfs/dbraw/zinc/87/58/06/520875806.db2.gz XQRAKEVKABURAB-UHFFFAOYSA-N 1 2 444.579 4.457 50 0 IIAALO CCOc1ccc(C(=O)Nc2ccc(Nc3cc(-n4cc[nH+]c4)ncn3)cc2)cc1OCC ZINC000035598087 520917781 /nfs/dbraw/zinc/91/77/81/520917781.db2.gz FFWHWRRGGLJDIK-UHFFFAOYSA-N 1 2 444.495 4.456 50 0 IIAALO CCCCn1nnnc1CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000012585521 521411664 /nfs/dbraw/zinc/41/16/64/521411664.db2.gz JZIDGFWZQRLVBN-MRXNPFEDSA-N 1 2 444.584 4.032 50 0 IIAALO CCc1cccc2c([C@@H](CC(=O)NCC[NH+]3CCOCC3)c3cccc(Cl)c3)c[nH]c21 ZINC000035371518 521793976 /nfs/dbraw/zinc/79/39/76/521793976.db2.gz XOGNLPWYHSMAQW-QFIPXVFZSA-N 1 2 439.987 4.354 50 0 IIAALO CC[C@@H](C)CN1C(=O)[C@@H](CC(C)C)[NH2+]C12CCN(C(=S)Nc1ccccc1F)CC2 ZINC000036032776 521987410 /nfs/dbraw/zinc/98/74/10/521987410.db2.gz UBMXCRBZBMQDMQ-YLJYHZDGSA-N 1 2 434.625 4.207 50 0 IIAALO COc1cc(C)c(C[NH+]2CCN(C(=O)c3cc(C4CC4)nc4ccccc43)CC2)cc1OC ZINC000012586308 522190456 /nfs/dbraw/zinc/19/04/56/522190456.db2.gz QMKNYPABPHVDMF-UHFFFAOYSA-N 1 2 445.563 4.396 50 0 IIAALO COc1cc(OC)cc([C@@H](NC(=O)Cc2coc3cc4c(cc23)CCC4)c2[nH+]ccn2C)c1 ZINC000012628787 522874376 /nfs/dbraw/zinc/87/43/76/522874376.db2.gz BDIHPZOZKYPTLV-RUZDIDTESA-N 1 2 445.519 4.121 50 0 IIAALO CCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3cccc(OC)c3)CC2)cc1 ZINC000035887677 523887123 /nfs/dbraw/zinc/88/71/23/523887123.db2.gz DIZJZNXFRMZVLC-UHFFFAOYSA-N 1 2 444.579 4.218 50 0 IIAALO CCc1ccc(CNC(=O)C[N@H+]2CC=C(c3cnn(-c4ccc(C)c(C)c4)c3)CC2)cc1 ZINC000035403631 523932589 /nfs/dbraw/zinc/93/25/89/523932589.db2.gz FMJSYSHCTKNTGA-UHFFFAOYSA-N 1 2 428.580 4.457 50 0 IIAALO CCc1ccc(CNC(=O)C[N@@H+]2CC=C(c3cnn(-c4ccc(C)c(C)c4)c3)CC2)cc1 ZINC000035403631 523932597 /nfs/dbraw/zinc/93/25/97/523932597.db2.gz FMJSYSHCTKNTGA-UHFFFAOYSA-N 1 2 428.580 4.457 50 0 IIAALO COc1ccc(C[N@H+](C)[C@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)c(OC)c1OC ZINC000012732764 524009981 /nfs/dbraw/zinc/00/99/81/524009981.db2.gz GNQLBXJBJTWOCE-CYBMUJFWSA-N 1 2 442.434 4.070 50 0 IIAALO COc1ccc(C[N@@H+](C)[C@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)c(OC)c1OC ZINC000012732764 524009985 /nfs/dbraw/zinc/00/99/85/524009985.db2.gz GNQLBXJBJTWOCE-CYBMUJFWSA-N 1 2 442.434 4.070 50 0 IIAALO C[N@@H+]1C[C@H](c2ccc(F)cc2)[C@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000020622377 524025395 /nfs/dbraw/zinc/02/53/95/524025395.db2.gz OUTUFTUYHVIXOP-NYQDVAGCSA-N 1 2 435.886 4.250 50 0 IIAALO C[N@H+]1C[C@H](c2ccc(F)cc2)[C@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000020622377 524025397 /nfs/dbraw/zinc/02/53/97/524025397.db2.gz OUTUFTUYHVIXOP-NYQDVAGCSA-N 1 2 435.886 4.250 50 0 IIAALO COc1ccc(C[NH+]2CCN(Cc3c(-c4ccccc4)nc4sccn34)CC2)cc1OC ZINC000022804998 524032248 /nfs/dbraw/zinc/03/22/48/524032248.db2.gz ZMNKHTGJZAAGCE-UHFFFAOYSA-N 1 2 448.592 4.398 50 0 IIAALO COc1ccc(CN2CC[NH+](Cc3c(-c4ccccc4)nc4sccn34)CC2)cc1OC ZINC000022804998 524032251 /nfs/dbraw/zinc/03/22/51/524032251.db2.gz ZMNKHTGJZAAGCE-UHFFFAOYSA-N 1 2 448.592 4.398 50 0 IIAALO COc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2CNC(=O)c2ccccc2)cc1 ZINC000036048255 524039116 /nfs/dbraw/zinc/03/91/16/524039116.db2.gz FETIUDWJRNOHCS-DEOSSOPVSA-N 1 2 446.547 4.242 50 0 biogenic IIAALO COc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2CNC(=O)c2ccccc2)cc1 ZINC000036048255 524039118 /nfs/dbraw/zinc/03/91/18/524039118.db2.gz FETIUDWJRNOHCS-DEOSSOPVSA-N 1 2 446.547 4.242 50 0 biogenic IIAALO COc1ccc(Cc2noc(C[N@H+](C)Cc3cccc(-n4nc(C)cc4C)c3)n2)cc1OC ZINC000012835309 524171435 /nfs/dbraw/zinc/17/14/35/524171435.db2.gz UISVDZZAULWJNE-UHFFFAOYSA-N 1 2 447.539 4.112 50 0 IIAALO COc1ccc(Cc2noc(C[N@@H+](C)Cc3cccc(-n4nc(C)cc4C)c3)n2)cc1OC ZINC000012835309 524171460 /nfs/dbraw/zinc/17/14/60/524171460.db2.gz UISVDZZAULWJNE-UHFFFAOYSA-N 1 2 447.539 4.112 50 0 IIAALO C[C@@H](C(=O)Nc1cccc(Cl)c1Cl)[NH+]1CCC(C(=O)NCc2ccccc2)CC1 ZINC000012821547 524269638 /nfs/dbraw/zinc/26/96/38/524269638.db2.gz PMWHBFJUDXIYGF-HNNXBMFYSA-N 1 2 434.367 4.349 50 0 IIAALO Cc1cccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cn(C)c3ccccc23)c1 ZINC000020676543 524666989 /nfs/dbraw/zinc/66/69/89/524666989.db2.gz BWYYXCRRPOZPGZ-UHFFFAOYSA-N 1 2 436.625 4.408 50 0 IIAALO Cc1ccc(NC(=O)C[N@@H+]2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 ZINC000021392931 525050270 /nfs/dbraw/zinc/05/02/70/525050270.db2.gz CEVQWHCUEJGOTF-UHFFFAOYSA-N 1 2 426.870 4.213 50 0 IIAALO Cc1ccc(NC(=O)C[N@H+]2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 ZINC000021392931 525050283 /nfs/dbraw/zinc/05/02/83/525050283.db2.gz CEVQWHCUEJGOTF-UHFFFAOYSA-N 1 2 426.870 4.213 50 0 IIAALO Cc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccccc2)CC3)cc1C ZINC000020467736 525077920 /nfs/dbraw/zinc/07/79/20/525077920.db2.gz TWKRCDCWEDGUJJ-UHFFFAOYSA-N 1 2 434.565 4.088 50 0 IIAALO Cc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccccc2)CC3)cc1C ZINC000020467736 525077931 /nfs/dbraw/zinc/07/79/31/525077931.db2.gz TWKRCDCWEDGUJJ-UHFFFAOYSA-N 1 2 434.565 4.088 50 0 IIAALO COc1ccc2c(c1)c(C(=O)NC[C@H](c1cccs1)[NH+]1CCOCC1)c(C)n2C1CC1 ZINC000012608264 525602634 /nfs/dbraw/zinc/60/26/34/525602634.db2.gz YWOATQXCSRCRDL-OAQYLSRUSA-N 1 2 439.581 4.158 50 0 IIAALO Cc1c[nH]c(CN(C)C(=O)CC[C@@]2(Cc3ccc(-c4ccccc4)cc3)CCC(=O)N2)[nH+]1 ZINC000012151289 526001857 /nfs/dbraw/zinc/00/18/57/526001857.db2.gz NDCMVAMHZXWUDU-AREMUKBSSA-N 1 2 430.552 4.015 50 0 IIAALO COc1cccc(N2CC[NH+](CC(=O)N3c4ccccc4CCc4ccccc43)CC2)c1 ZINC000035839865 526153076 /nfs/dbraw/zinc/15/30/76/526153076.db2.gz PBACLYJMDGRONC-UHFFFAOYSA-N 1 2 427.548 4.281 50 0 IIAALO C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022039308 526162474 /nfs/dbraw/zinc/16/24/74/526162474.db2.gz RQOUEMHKNUZUAP-HXUWFJFHSA-N 1 2 443.547 4.227 50 0 IIAALO O=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1)Oc1ccccc1 ZINC000022851311 526578715 /nfs/dbraw/zinc/57/87/15/526578715.db2.gz YFOSQZNFNWEPGQ-HSZRJFAPSA-N 1 2 445.519 4.067 50 0 IIAALO O=C(c1ccc(C[S@](=O)c2cccc(Cl)c2)o1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020514564 526671968 /nfs/dbraw/zinc/67/19/68/526671968.db2.gz GZXFHTLLCHVYKT-SSEXGKCCSA-N 1 2 442.968 4.199 50 0 IIAALO Cc1nc(N2CCN(C(=O)c3ccccc3F)CC2)c(Cc2ccccc2Cl)c(C)[nH+]1 ZINC000035887991 526729743 /nfs/dbraw/zinc/72/97/43/526729743.db2.gz WBJQWXGDKYDKQO-UHFFFAOYSA-N 1 2 438.934 4.439 50 0 IIAALO O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)N(Cc1ccco1)Cc1ccccc1 ZINC000022911932 526767803 /nfs/dbraw/zinc/76/78/03/526767803.db2.gz YXNPCZGVHCJOKQ-NTUHNPAUSA-N 1 2 429.564 4.139 50 0 IIAALO O=C(C[NH+]1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(OC(F)(F)Cl)cc1 ZINC000012428731 526781963 /nfs/dbraw/zinc/78/19/63/526781963.db2.gz NBKSKDCIWZGYRO-UHFFFAOYSA-N 1 2 430.282 4.269 50 0 IIAALO O=C(C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cccc(C(F)(F)F)c1 ZINC000057291790 526782981 /nfs/dbraw/zinc/78/29/81/526782981.db2.gz TTXJYFLQTVKNQB-UHFFFAOYSA-N 1 2 431.380 4.485 50 0 IIAALO O=S(=O)(NC[C@@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1)c1ccccc1Cl ZINC000020954642 527222998 /nfs/dbraw/zinc/22/29/98/527222998.db2.gz PIWMTQDPWAPVNY-FQEVSTJZSA-N 1 2 432.998 4.479 50 0 IIAALO O=S(=O)(NC[C@@H](c1ccsc1)[N@H+]1CCc2ccccc2C1)c1ccccc1Cl ZINC000020954642 527223004 /nfs/dbraw/zinc/22/30/04/527223004.db2.gz PIWMTQDPWAPVNY-FQEVSTJZSA-N 1 2 432.998 4.479 50 0 IIAALO O=S(=O)(c1nc(-c2ccccc2F)oc1NCCCn1cc[nH+]c1)c1ccccc1 ZINC000012419731 527297336 /nfs/dbraw/zinc/29/73/36/527297336.db2.gz CJUGLGKKUNONOH-UHFFFAOYSA-N 1 2 426.473 4.012 50 0 IIAALO COc1ccc2c(c1)[nH]c1c2ncnc1N1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1 ZINC000002396675 537012854 /nfs/dbraw/zinc/01/28/54/537012854.db2.gz IWBCBJNQKYQCIU-UHFFFAOYSA-N 1 2 441.457 4.461 50 0 IIAALO C[NH+]1CCN(C(=O)c2csc(-c3ccc(OCc4cccc(Cl)c4)cc3)n2)CC1 ZINC000034717183 555867073 /nfs/dbraw/zinc/86/70/73/555867073.db2.gz CYJKEPHRQQAJDK-UHFFFAOYSA-N 1 2 427.957 4.430 50 0 IIAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)NC(C)C)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000034855604 555924382 /nfs/dbraw/zinc/92/43/82/555924382.db2.gz LVXWILFTEKBQII-HJPURHCSSA-N 1 2 429.536 4.038 50 0 IIAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)NC(C)C)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000034855604 555924384 /nfs/dbraw/zinc/92/43/84/555924384.db2.gz LVXWILFTEKBQII-HJPURHCSSA-N 1 2 429.536 4.038 50 0 IIAALO O=C(CSc1c(=O)[nH]c2ccc(Cl)cc2c1-c1ccccc1)NCCc1c[nH+]c[nH]1 ZINC000008775685 556214037 /nfs/dbraw/zinc/21/40/37/556214037.db2.gz GEXWXBOFHZGCNO-UHFFFAOYSA-N 1 2 438.940 4.023 50 0 IIAALO O=C(CSc1c(=O)[nH]c2ccc(Cl)cc2c1-c1ccccc1)NCCc1c[nH]c[nH+]1 ZINC000008775685 556214041 /nfs/dbraw/zinc/21/40/41/556214041.db2.gz GEXWXBOFHZGCNO-UHFFFAOYSA-N 1 2 438.940 4.023 50 0 IIAALO Cc1c(=O)c2cccc(C(=O)NCc3cccnc3-n3cc[nH+]c3)c2oc1-c1ccccc1 ZINC000032778076 556331262 /nfs/dbraw/zinc/33/12/62/556331262.db2.gz ODNFXIGPESWPCS-UHFFFAOYSA-N 1 2 436.471 4.279 50 0 IIAALO O=C(c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000013987185 556352238 /nfs/dbraw/zinc/35/22/38/556352238.db2.gz MJCDVDYOKWMFJW-VWLOTQADSA-N 1 2 444.506 4.238 50 0 IIAALO CC[C@@H](c1nnc(S[C@H](C)C(=O)N2CCCCCC2)n1Cc1ccccc1)[NH+](C)C ZINC000014022764 556357011 /nfs/dbraw/zinc/35/70/11/556357011.db2.gz YTJKJPNONQZPBB-QUCCMNQESA-N 1 2 429.634 4.222 50 0 IIAALO Cc1nc2ccc(C(=O)N3CC[NH+](Cc4ccc(C(F)(F)F)cc4)CC3)cc2nc1C ZINC000032808739 556369505 /nfs/dbraw/zinc/36/95/05/556369505.db2.gz BIDYCVABAOKURR-UHFFFAOYSA-N 1 2 428.458 4.223 50 0 IIAALO CCc1[nH+]c(C)ccc1OCC(=O)N1CCc2c3ccccc3[nH]c2[C@@H]1c1ccccn1 ZINC000011936957 556379100 /nfs/dbraw/zinc/37/91/00/556379100.db2.gz JBKVFLNRXWPKAD-SANMLTNESA-N 1 2 426.520 4.382 50 0 IIAALO Cc1nn(C)c2ncc(C(=O)N3CC[NH+](Cc4ccc(-c5cccc(F)c5)s4)CC3)cc12 ZINC000032809516 556394438 /nfs/dbraw/zinc/39/44/38/556394438.db2.gz KSOGUALJAMPMSD-UHFFFAOYSA-N 1 2 449.555 4.102 50 0 IIAALO CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(C[N@H+](C)Cc2ccc(OCC)cc2)C1=O ZINC000014231889 556398190 /nfs/dbraw/zinc/39/81/90/556398190.db2.gz HQRLCXJYEDQWND-XMMPIXPASA-N 1 2 427.520 4.251 50 0 IIAALO CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(C[N@@H+](C)Cc2ccc(OCC)cc2)C1=O ZINC000014231889 556398192 /nfs/dbraw/zinc/39/81/92/556398192.db2.gz HQRLCXJYEDQWND-XMMPIXPASA-N 1 2 427.520 4.251 50 0 IIAALO COc1ccc(NC(=O)C[NH+](CC(=O)Nc2ccc(OC)cc2)C2CCCCCC2)cc1 ZINC000014359199 556414414 /nfs/dbraw/zinc/41/44/14/556414414.db2.gz SPZVFLOQXCCTKJ-UHFFFAOYSA-N 1 2 439.556 4.306 50 0 IIAALO Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CC[NH+](CCOc3ccccc3)CC2)s1 ZINC000032676152 556416023 /nfs/dbraw/zinc/41/60/23/556416023.db2.gz IVPFIMPMGXIUMQ-UHFFFAOYSA-N 1 2 439.556 4.023 50 0 IIAALO Cc1cc(I)ccc1NC(=O)C[N@@H+]1CCc2sccc2[C@H]1C ZINC000012993835 556429731 /nfs/dbraw/zinc/42/97/31/556429731.db2.gz VHDLAUQARHZLMA-GFCCVEGCSA-N 1 2 426.323 4.219 50 0 IIAALO Cc1cc(I)ccc1NC(=O)C[N@H+]1CCc2sccc2[C@H]1C ZINC000012993835 556429732 /nfs/dbraw/zinc/42/97/32/556429732.db2.gz VHDLAUQARHZLMA-GFCCVEGCSA-N 1 2 426.323 4.219 50 0 IIAALO O=C(C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1ccc(Br)cc1F ZINC000012996331 556431345 /nfs/dbraw/zinc/43/13/45/556431345.db2.gz QKZSLDIABWFPQZ-AWEZNQCLSA-N 1 2 427.339 4.269 50 0 IIAALO O=C(C[N@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1ccc(Br)cc1F ZINC000012996331 556431346 /nfs/dbraw/zinc/43/13/46/556431346.db2.gz QKZSLDIABWFPQZ-AWEZNQCLSA-N 1 2 427.339 4.269 50 0 IIAALO Cc1ccc2[nH+]c(CSc3nc4cc(Cl)ccc4c(=O)n3C[C@@H]3CCCO3)cn2c1 ZINC000013038141 556443785 /nfs/dbraw/zinc/44/37/85/556443785.db2.gz WGEUVSZOPOFYFE-KRWDZBQOSA-N 1 2 440.956 4.477 50 0 IIAALO O=C(c1ccc(C2SCCS2)cc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000028698130 556459069 /nfs/dbraw/zinc/45/90/69/556459069.db2.gz KPRSRVOLXFPEKA-UHFFFAOYSA-N 1 2 426.607 4.058 50 0 IIAALO COC(=O)C[C@H](NC(=O)N[C@H](C)c1ccc(-n2cc[nH+]c2)cc1)c1ccccc1Cl ZINC000029328783 556472693 /nfs/dbraw/zinc/47/26/93/556472693.db2.gz FEMZKJITIFGOOU-QRWLVFNGSA-N 1 2 426.904 4.190 50 0 IIAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3c4ccccc4nc4c3CCCC4)CC2)c1 ZINC000029985917 556488267 /nfs/dbraw/zinc/48/82/67/556488267.db2.gz HEUNTHPSARLUQB-UHFFFAOYSA-N 1 2 445.563 4.089 50 0 IIAALO COc1ccc(-c2nc(C)c(C(=O)N3CC[N@H+](C)C[C@H]3c3ccccc3)s2)cc1OC ZINC000030030145 556489855 /nfs/dbraw/zinc/48/98/55/556489855.db2.gz LQVFXIPXRIWTBF-IBGZPJMESA-N 1 2 437.565 4.265 50 0 IIAALO COc1ccc(-c2nc(C)c(C(=O)N3CC[N@@H+](C)C[C@H]3c3ccccc3)s2)cc1OC ZINC000030030145 556489858 /nfs/dbraw/zinc/48/98/58/556489858.db2.gz LQVFXIPXRIWTBF-IBGZPJMESA-N 1 2 437.565 4.265 50 0 IIAALO CC1CC[NH+](CN2c3ccccc3[C@@]3(SCC(=O)N3c3ccc(Cl)cc3)C2=O)CC1 ZINC000015303737 556517252 /nfs/dbraw/zinc/51/72/52/556517252.db2.gz IMBAFYBFHFBLBQ-HSZRJFAPSA-N 1 2 441.984 4.309 50 0 IIAALO CSc1ccc([C@@H]2NC3=[NH+]CN(Cc4ccco4)CN3c3nc4ccccc4n32)cc1 ZINC000013638230 556541666 /nfs/dbraw/zinc/54/16/66/556541666.db2.gz AQKDQKDOPWZKTG-OAQYLSRUSA-N 1 2 430.537 4.095 50 0 IIAALO O=C(Nc1ccc2c(c1)OCCCO2)[C@@H](c1cccc(Br)c1)[NH+]1CCCC1 ZINC000072306892 556560495 /nfs/dbraw/zinc/56/04/95/556560495.db2.gz VEDGLBZRWURSAX-HXUWFJFHSA-N 1 2 431.330 4.386 50 0 IIAALO Cc1cccc(C[N@@H+]2CCc3nc(N4CCOCC4)nc(Oc4ccc(F)cc4)c3C2)c1 ZINC000034755744 556581989 /nfs/dbraw/zinc/58/19/89/556581989.db2.gz BLGAFOIFMPCJJF-UHFFFAOYSA-N 1 2 434.515 4.111 50 0 IIAALO Cc1cccc(C[N@H+]2CCc3nc(N4CCOCC4)nc(Oc4ccc(F)cc4)c3C2)c1 ZINC000034755744 556581991 /nfs/dbraw/zinc/58/19/91/556581991.db2.gz BLGAFOIFMPCJJF-UHFFFAOYSA-N 1 2 434.515 4.111 50 0 IIAALO Cc1oc(-c2cccs2)nc1CN1CC[N@H+](Cc2ccc(F)c(F)c2)[C@H](CCO)C1 ZINC000036385642 556597909 /nfs/dbraw/zinc/59/79/09/556597909.db2.gz BBFDBYVGRFHDOY-QGZVFWFLSA-N 1 2 433.524 4.059 50 0 IIAALO Cc1oc(-c2cccs2)nc1CN1CC[N@@H+](Cc2ccc(F)c(F)c2)[C@H](CCO)C1 ZINC000036385642 556597913 /nfs/dbraw/zinc/59/79/13/556597913.db2.gz BBFDBYVGRFHDOY-QGZVFWFLSA-N 1 2 433.524 4.059 50 0 IIAALO Cc1oc(-c2cccs2)nc1C[N@@H+]1CCN(Cc2ccc(F)c(F)c2)[C@H](CCO)C1 ZINC000036385642 556597917 /nfs/dbraw/zinc/59/79/17/556597917.db2.gz BBFDBYVGRFHDOY-QGZVFWFLSA-N 1 2 433.524 4.059 50 0 IIAALO Cc1oc(-c2cccs2)nc1C[N@H+]1CCN(Cc2ccc(F)c(F)c2)[C@H](CCO)C1 ZINC000036385642 556597919 /nfs/dbraw/zinc/59/79/19/556597919.db2.gz BBFDBYVGRFHDOY-QGZVFWFLSA-N 1 2 433.524 4.059 50 0 IIAALO Cc1nc(N2CCN(C(=O)c3ccccc3F)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000033715902 556626513 /nfs/dbraw/zinc/62/65/13/556626513.db2.gz OBOGPUQQDFAERE-UHFFFAOYSA-N 1 2 438.934 4.439 50 0 IIAALO C[C@@H]1CCCN(C(=O)C2CC[NH+](Cn3nc(Nc4ccccc4F)sc3=S)CC2)C1 ZINC000032926856 556655709 /nfs/dbraw/zinc/65/57/09/556655709.db2.gz YHUGIEDTSNSUKI-OAHLLOKOSA-N 1 2 449.621 4.485 50 0 IIAALO O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000024137437 556679910 /nfs/dbraw/zinc/67/99/10/556679910.db2.gz DYFBBQYLXYYKBM-UHFFFAOYSA-N 1 2 439.968 4.356 50 0 IIAALO COc1ccc(C[NH+]2CCN(C(=O)c3cccc(NC(=O)OC(C)(C)C)c3)CC2)cc1 ZINC000024208380 556692835 /nfs/dbraw/zinc/69/28/35/556692835.db2.gz SVZXIOBLCXQAJO-UHFFFAOYSA-N 1 2 425.529 4.000 50 0 IIAALO COc1ccc(F)cc1C[NH+]1CCN(c2cc(C)nc3c(-c4ccccc4)cnn32)CC1 ZINC000054274609 556729724 /nfs/dbraw/zinc/72/97/24/556729724.db2.gz JMSDMVRSBNHQLZ-UHFFFAOYSA-N 1 2 431.515 4.175 50 0 IIAALO CC(C)c1csc(C[N@@H+]2CCC[C@H](CNS(=O)(=O)c3cccc4cccnc43)C2)n1 ZINC000055042041 556732349 /nfs/dbraw/zinc/73/23/49/556732349.db2.gz NCWZROWUNGEFEH-QGZVFWFLSA-N 1 2 444.626 4.005 50 0 IIAALO CC(C)c1csc(C[N@H+]2CCC[C@H](CNS(=O)(=O)c3cccc4cccnc43)C2)n1 ZINC000055042041 556732350 /nfs/dbraw/zinc/73/23/50/556732350.db2.gz NCWZROWUNGEFEH-QGZVFWFLSA-N 1 2 444.626 4.005 50 0 IIAALO CC(C)c1csc(C[N@@H+]2CCC[C@@H](CNS(=O)(=O)c3cccc4cccnc43)C2)n1 ZINC000055042042 556732385 /nfs/dbraw/zinc/73/23/85/556732385.db2.gz NCWZROWUNGEFEH-KRWDZBQOSA-N 1 2 444.626 4.005 50 0 IIAALO CC(C)c1csc(C[N@H+]2CCC[C@@H](CNS(=O)(=O)c3cccc4cccnc43)C2)n1 ZINC000055042042 556732387 /nfs/dbraw/zinc/73/23/87/556732387.db2.gz NCWZROWUNGEFEH-KRWDZBQOSA-N 1 2 444.626 4.005 50 0 IIAALO COc1c(C)c[nH+]c(CN(C)C(=O)Cn2c(C)c(Br)c3ccccc32)c1C ZINC000058958336 556793393 /nfs/dbraw/zinc/79/33/93/556793393.db2.gz PDLMSQCSCNAGAH-UHFFFAOYSA-N 1 2 430.346 4.391 50 0 IIAALO CC(C)CN(CC(C)C)C(=O)CSc1nnc([C@H](C)[NH+](C)C)n1Cc1ccccc1 ZINC000002653998 556802445 /nfs/dbraw/zinc/80/24/45/556802445.db2.gz VCUFGSXXMPSLSG-IBGZPJMESA-N 1 2 431.650 4.182 50 0 IIAALO COc1cc(OC)cc(C(=O)N2CC[NH+](Cc3cccc(Oc4ccccc4)c3)CC2)c1 ZINC000019608293 556831561 /nfs/dbraw/zinc/83/15/61/556831561.db2.gz QJWWHVXGWVYADD-UHFFFAOYSA-N 1 2 432.520 4.454 50 0 IIAALO COc1ccc(C)c2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc(F)cc3)nc21 ZINC000022997870 556838777 /nfs/dbraw/zinc/83/87/77/556838777.db2.gz SHDZSWYUOVUPCR-UHFFFAOYSA-N 1 2 443.544 4.122 50 0 IIAALO O=C(c1cnn2c1nc(-c1ccccc1)cc2C(F)F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019645899 556840275 /nfs/dbraw/zinc/84/02/75/556840275.db2.gz LJGYNGKOLANJFA-UHFFFAOYSA-N 1 2 447.489 4.292 50 0 IIAALO CCOc1ccc(CC(=O)Nc2ccc3[nH+]c(N4CCOCC4)cc(C)c3c2)cc1OCC ZINC000033084518 556854823 /nfs/dbraw/zinc/85/48/23/556854823.db2.gz SYUAELRHIFFWNP-UHFFFAOYSA-N 1 2 449.551 4.358 50 0 IIAALO CCn1c2ccccc2[nH+]c1N1CCN(C(=O)Nc2cccc(Br)c2)CC1 ZINC000033106441 556858887 /nfs/dbraw/zinc/85/88/87/556858887.db2.gz UNPHVPIHBUPWKC-UHFFFAOYSA-N 1 2 428.334 4.173 50 0 IIAALO O=C1C[C@H]([NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)N1c1ccc(Cl)cc1 ZINC000019808322 556918301 /nfs/dbraw/zinc/91/83/01/556918301.db2.gz IEPWKIPEWCZFLR-SFHVURJKSA-N 1 2 438.742 4.101 50 0 IIAALO Cc1ccc(S(=O)(=O)C[C@H](C[N@H+](C)Cc2ccccc2)N(C)Cc2ccccc2)cc1 ZINC000019899402 556941693 /nfs/dbraw/zinc/94/16/93/556941693.db2.gz GKNXRGFDBJYJJM-VWLOTQADSA-N 1 2 436.621 4.401 50 0 IIAALO Cc1ccc(S(=O)(=O)C[C@H](C[N@@H+](C)Cc2ccccc2)N(C)Cc2ccccc2)cc1 ZINC000019899402 556941695 /nfs/dbraw/zinc/94/16/95/556941695.db2.gz GKNXRGFDBJYJJM-VWLOTQADSA-N 1 2 436.621 4.401 50 0 IIAALO Cc1nc(N2CCN(c3cccc[nH+]3)CC2)nc2c1C(=O)C[C@@H](c1cccc(Cl)c1)C2 ZINC000020102258 556980413 /nfs/dbraw/zinc/98/04/13/556980413.db2.gz JSIQESDJMAHIRA-SFHVURJKSA-N 1 2 433.943 4.073 50 0 IIAALO Cc1c(C(=O)N2CC[NH+](C(C)C)CC2)sc2ncnc(N[C@H](C)c3cccs3)c12 ZINC000020256866 557003709 /nfs/dbraw/zinc/00/37/09/557003709.db2.gz XACOAXWRIKAULA-OAHLLOKOSA-N 1 2 429.615 4.401 50 0 IIAALO CCOC(=O)c1sc2nc(C[NH+]3CCCCC3)nc(N(C)Cc3cc(C)on3)c2c1C ZINC000023185379 557071547 /nfs/dbraw/zinc/07/15/47/557071547.db2.gz PEEBEFYPFDEBBV-UHFFFAOYSA-N 1 2 443.573 4.095 50 0 IIAALO Cc1[nH]c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc3)cc2[nH+]1 ZINC000010896720 557082385 /nfs/dbraw/zinc/08/23/85/557082385.db2.gz JYECEOWMTFJAMM-UHFFFAOYSA-N 1 2 442.447 4.203 50 0 IIAALO O=C(CC[C@H]1CCC[N@H+](Cc2cc3ccccc3o2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000023478583 557093850 /nfs/dbraw/zinc/09/38/50/557093850.db2.gz ZHNUZHYAWMWNFD-OAQYLSRUSA-N 1 2 432.568 4.169 50 0 IIAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)nc(C)[nH+]1 ZINC000033324505 557106301 /nfs/dbraw/zinc/10/63/01/557106301.db2.gz UAKNTXVJSXJTEG-UHFFFAOYSA-N 1 2 429.521 4.315 50 0 IIAALO Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000023800838 557116299 /nfs/dbraw/zinc/11/62/99/557116299.db2.gz LCRVFQKIUQADFJ-UHFFFAOYSA-N 1 2 437.547 4.201 50 0 IIAALO COc1ccc(-c2nn(-c3ccccc3)cc2C[NH+]2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000023968586 557128746 /nfs/dbraw/zinc/12/87/46/557128746.db2.gz VAFNMGSPINYPFA-UHFFFAOYSA-N 1 2 442.519 4.099 50 0 IIAALO Cc1cccn2cc(COc3ccc(C(=O)N(C)C[C@H]4COc5ccccc5O4)cc3)[nH+]c12 ZINC000024662954 557158061 /nfs/dbraw/zinc/15/80/61/557158061.db2.gz JZDHRWLXOXCUPD-QFIPXVFZSA-N 1 2 443.503 4.134 50 0 IIAALO Cc1ccc(-c2noc(CCC[NH+]3CCN(C(=O)c4ccc5ncsc5c4)CC3)n2)cc1 ZINC000024823406 557169094 /nfs/dbraw/zinc/16/90/94/557169094.db2.gz SLWRVQQYPVOIBF-UHFFFAOYSA-N 1 2 447.564 4.045 50 0 IIAALO COC(=O)c1ccoc1CN1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000025167290 557197908 /nfs/dbraw/zinc/19/79/08/557197908.db2.gz QJLTWLVLHOZYHX-UHFFFAOYSA-N 1 2 426.463 4.252 50 0 IIAALO COc1ccc(C[NH+]2CCN(C(=O)c3oc4ccccc4c3CSC)CC2)cc1OC ZINC000025202278 557199850 /nfs/dbraw/zinc/19/98/50/557199850.db2.gz PKLISLWXMVGZQZ-UHFFFAOYSA-N 1 2 440.565 4.271 50 0 IIAALO O=C(CSc1ccc2c3c(cccc31)CC2)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000025426508 557209367 /nfs/dbraw/zinc/20/93/67/557209367.db2.gz IFXGVADXRMIGRN-UHFFFAOYSA-N 1 2 446.572 4.104 50 0 IIAALO CC(C)(CNC(=O)c1c2c(nc3ccccc31)/C(=C/c1ccco1)CC2)[NH+]1CCOCC1 ZINC000102818832 557308811 /nfs/dbraw/zinc/30/88/11/557308811.db2.gz GZWOAUOJSFRANV-FBMGVBCBSA-N 1 2 431.536 4.155 50 0 IIAALO Cn1nc(C(C)(C)C)cc1C(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023331090 557343570 /nfs/dbraw/zinc/34/35/70/557343570.db2.gz XELJKNNLOQIEFK-DEOSSOPVSA-N 1 2 434.559 4.404 50 0 IIAALO C[C@@H](NC(=O)C[N@@H+]1CCc2sccc2[C@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000102511359 557350038 /nfs/dbraw/zinc/35/00/38/557350038.db2.gz WJFODFSQJVOHRF-CMJOXMDJSA-N 1 2 440.590 4.406 50 0 IIAALO C[C@@H](NC(=O)C[N@H+]1CCc2sccc2[C@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000102511359 557350040 /nfs/dbraw/zinc/35/00/40/557350040.db2.gz WJFODFSQJVOHRF-CMJOXMDJSA-N 1 2 440.590 4.406 50 0 IIAALO C[N@@H+]1CCN(C(=O)c2cc(Br)c(Br)s2)[C@@H](c2ccccc2)C1 ZINC000030029365 557768932 /nfs/dbraw/zinc/76/89/32/557768932.db2.gz JOINBAZADOPQBW-CYBMUJFWSA-N 1 2 444.192 4.402 50 0 IIAALO C[N@H+]1CCN(C(=O)c2cc(Br)c(Br)s2)[C@@H](c2ccccc2)C1 ZINC000030029365 557768937 /nfs/dbraw/zinc/76/89/37/557768937.db2.gz JOINBAZADOPQBW-CYBMUJFWSA-N 1 2 444.192 4.402 50 0 IIAALO CC(C)c1ccc(NC(=O)[C@@H](c2ccc3c(c2)OCO3)[NH+]2CCC3(CC2)OCCO3)cc1 ZINC000058012564 563143256 /nfs/dbraw/zinc/14/32/56/563143256.db2.gz MTEWSUYMFNHMOF-HSZRJFAPSA-N 1 2 438.524 4.057 50 0 IIAALO Cc1nc(Nc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)cc(N2CCCCC2)[nH+]1 ZINC000015671353 568802888 /nfs/dbraw/zinc/80/28/88/568802888.db2.gz OLHNCMUBRJWQMH-UHFFFAOYSA-N 1 2 441.532 4.459 50 0 IIAALO COc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N(C)C)[nH+]c(C)n3)cc2)c(C)c1C ZINC000015671331 568802909 /nfs/dbraw/zinc/80/29/09/568802909.db2.gz PJMGROHXYJFXNN-UHFFFAOYSA-N 1 2 441.557 4.021 50 0 IIAALO CC[N@H+](CCCNC(=O)C1CCN(c2ccc(-c3cccs3)nn2)CC1)c1ccccc1 ZINC000015734871 568816511 /nfs/dbraw/zinc/81/65/11/568816511.db2.gz IKCGXRLZLRZAEC-UHFFFAOYSA-N 1 2 449.624 4.454 50 0 IIAALO CC[N@@H+](CCCNC(=O)C1CCN(c2ccc(-c3cccs3)nn2)CC1)c1ccccc1 ZINC000015734871 568816513 /nfs/dbraw/zinc/81/65/13/568816513.db2.gz IKCGXRLZLRZAEC-UHFFFAOYSA-N 1 2 449.624 4.454 50 0 IIAALO CCOc1ccc(C[N@@H+]2CCc3nc(Nc4ccc5c(c4)OCO5)ncc3C2)cc1OCC ZINC000015779198 568824668 /nfs/dbraw/zinc/82/46/68/568824668.db2.gz YYZCFVQPVSUPIM-UHFFFAOYSA-N 1 2 448.523 4.305 50 0 IIAALO CCOc1ccc(C[N@H+]2CCc3nc(Nc4ccc5c(c4)OCO5)ncc3C2)cc1OCC ZINC000015779198 568824670 /nfs/dbraw/zinc/82/46/70/568824670.db2.gz YYZCFVQPVSUPIM-UHFFFAOYSA-N 1 2 448.523 4.305 50 0 IIAALO Cn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1 ZINC000015870563 568851953 /nfs/dbraw/zinc/85/19/53/568851953.db2.gz OZHKOHVEWWNDMQ-UHFFFAOYSA-N 1 2 427.476 4.438 50 0 IIAALO C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCCCn1cc[nH+]c1 ZINC000006283183 568881946 /nfs/dbraw/zinc/88/19/46/568881946.db2.gz XLWKDROHNLINJP-CQSZACIVSA-N 1 2 435.475 4.046 50 0 IIAALO C[C@H](NC(=O)C[NH+](Cc1cccs1)Cc1cccs1)c1ccc2c(c1)OCCO2 ZINC000016396746 568887298 /nfs/dbraw/zinc/88/72/98/568887298.db2.gz MRNJJPYFHAKLOM-INIZCTEOSA-N 1 2 428.579 4.460 50 0 IIAALO COc1cccc(C[N@@H+](Cc2ccco2)C[C@@H](O)COc2ccc(Cl)cc2)c1OC ZINC000036103620 568952933 /nfs/dbraw/zinc/95/29/33/568952933.db2.gz DZSPBRXBOKMOOD-LJQANCHMSA-N 1 2 431.916 4.392 50 0 IIAALO COc1cccc(C[N@H+](Cc2ccco2)C[C@@H](O)COc2ccc(Cl)cc2)c1OC ZINC000036103620 568952935 /nfs/dbraw/zinc/95/29/35/568952935.db2.gz DZSPBRXBOKMOOD-LJQANCHMSA-N 1 2 431.916 4.392 50 0 IIAALO C[C@H](NC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccccc2)CC1)c1ccccc1 ZINC000036310440 568996637 /nfs/dbraw/zinc/99/66/37/568996637.db2.gz UILXMGNRIVPOCE-GBXCKJPGSA-N 1 2 434.584 4.272 50 0 IIAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCCS3)c(C)c1 ZINC000064952152 568997296 /nfs/dbraw/zinc/99/72/96/568997296.db2.gz XZYPEIGVSNBAFZ-UHFFFAOYSA-N 1 2 447.626 4.491 50 0 IIAALO O=C(Nc1cccc(Cl)c1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000036311573 568998163 /nfs/dbraw/zinc/99/81/63/568998163.db2.gz LYJVGUYQEDYCJW-JOCHJYFZSA-N 1 2 443.950 4.434 50 0 IIAALO COc1ccc(C(=O)N2CCC[C@]3(C2)Nc2ccccc2NC3=[NH+]C2CCCC2)cc1F ZINC000065259964 569124844 /nfs/dbraw/zinc/12/48/44/569124844.db2.gz OBYAYIXKSMHDLV-RUZDIDTESA-N 1 2 436.531 4.497 50 0 biogenic IIAALO COc1cccc(C(=O)N2CCC[C@@]3(C2)Nc2ccccc2NC3=[NH+]C2CCCC2)c1OC ZINC000065259967 569124887 /nfs/dbraw/zinc/12/48/87/569124887.db2.gz VWQGMVHERCGQKA-SANMLTNESA-N 1 2 448.567 4.367 50 0 IIAALO CCc1[nH+]c2ccccc2n1CC(=O)N1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2 ZINC000170611389 569145278 /nfs/dbraw/zinc/14/52/78/569145278.db2.gz CYHCJMXIOIFFHQ-UHFFFAOYSA-N 1 2 440.588 4.238 50 0 IIAALO C[C@H](Sc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)C(=O)N1c2ccccc2C[C@H]1C ZINC000013295090 569154952 /nfs/dbraw/zinc/15/49/52/569154952.db2.gz BGUICRCMLNKSOV-CABCVRRESA-N 1 2 433.512 4.413 50 0 IIAALO Cc1ccc(C[NH+]2CCN(C(=O)c3cc(-c4ccccn4)nc4ccc(C)cc43)CC2)o1 ZINC000013321649 569155044 /nfs/dbraw/zinc/15/50/44/569155044.db2.gz NHAWQMWNXYDRCQ-UHFFFAOYSA-N 1 2 426.520 4.465 50 0 IIAALO O=C(N1CC[NH+](CCCc2nc(-c3cccs3)no2)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000089800078 569164945 /nfs/dbraw/zinc/16/49/45/569164945.db2.gz DEJXCBZNQKFTJQ-UHFFFAOYSA-N 1 2 440.613 4.091 50 0 IIAALO Cc1ccc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000017040931 569171475 /nfs/dbraw/zinc/17/14/75/569171475.db2.gz QTHJVNWOPWCIOT-XMMPIXPASA-N 1 2 443.547 4.017 50 0 IIAALO C[N@H+](CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)Cc1ccccc1N1CCOCC1 ZINC000015038187 569189860 /nfs/dbraw/zinc/18/98/60/569189860.db2.gz GPEAKXCRCGZUAD-UHFFFAOYSA-N 1 2 441.881 4.266 50 0 IIAALO C[N@@H+](CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)Cc1ccccc1N1CCOCC1 ZINC000015038187 569189862 /nfs/dbraw/zinc/18/98/62/569189862.db2.gz GPEAKXCRCGZUAD-UHFFFAOYSA-N 1 2 441.881 4.266 50 0 IIAALO C[N@H+](Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)Cc1ccc(C(=O)NC2CC2)cc1 ZINC000027290787 569190017 /nfs/dbraw/zinc/19/00/17/569190017.db2.gz NXOZNHHGYAZRQW-UHFFFAOYSA-N 1 2 430.430 4.280 50 0 IIAALO C[N@@H+](Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)Cc1ccc(C(=O)NC2CC2)cc1 ZINC000027290787 569190018 /nfs/dbraw/zinc/19/00/18/569190018.db2.gz NXOZNHHGYAZRQW-UHFFFAOYSA-N 1 2 430.430 4.280 50 0 IIAALO COc1cccc(C(=O)n2ccc(-c3ccc(OCCN(C)c4cccc[nH+]4)cc3)n2)c1 ZINC000008925862 569292459 /nfs/dbraw/zinc/29/24/59/569292459.db2.gz ZOHIFPWMHCBVFE-UHFFFAOYSA-N 1 2 428.492 4.157 50 0 IIAALO CCOC(=O)c1ccc(N2CC[NH+](Cc3nc(C)c(-c4ccc(Cl)cc4)o3)CC2)nc1 ZINC000079059164 569323796 /nfs/dbraw/zinc/32/37/96/569323796.db2.gz AVGJLLYCHPHGDM-UHFFFAOYSA-N 1 2 440.931 4.197 50 0 IIAALO Cc1nc(C(C)C)sc1[C@H](C)[N@H+](C)CC(=O)N(C)CC(=O)Nc1ccccc1Cl ZINC000095440747 569366624 /nfs/dbraw/zinc/36/66/24/569366624.db2.gz FHOGSFIXACNCCD-HNNXBMFYSA-N 1 2 437.009 4.318 50 0 IIAALO Cc1nc(C(C)C)sc1[C@H](C)[N@@H+](C)CC(=O)N(C)CC(=O)Nc1ccccc1Cl ZINC000095440747 569366625 /nfs/dbraw/zinc/36/66/25/569366625.db2.gz FHOGSFIXACNCCD-HNNXBMFYSA-N 1 2 437.009 4.318 50 0 IIAALO CC(C)n1ccc2c1cccc2NC(=O)CCCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000095474090 569372447 /nfs/dbraw/zinc/37/24/47/569372447.db2.gz NHOPHASBLNGCQH-UHFFFAOYSA-N 1 2 433.556 4.075 50 0 IIAALO FC(F)(F)c1cccc([C@@H](Nc2[nH+]cnc3c2cnn3-c2ccccc2)c2nc[nH]n2)c1 ZINC000096011400 569379806 /nfs/dbraw/zinc/37/98/06/569379806.db2.gz WKJGOHRKLIKJFV-QGZVFWFLSA-N 1 2 436.401 4.154 50 0 IIAALO CC(C)(C)c1ccc([C@@H](CC(=O)NCC[NH+]2CCOCC2)c2c[nH]c3ccccc32)cc1 ZINC000096278195 569388987 /nfs/dbraw/zinc/38/89/87/569388987.db2.gz JHSQGNFDLAQWKQ-HSZRJFAPSA-N 1 2 433.596 4.436 50 0 IIAALO O=C(NCc1ccc2c(c1)OCO2)c1csc(C[NH+]2CCC(Cc3ccccc3)CC2)n1 ZINC000096280614 569389677 /nfs/dbraw/zinc/38/96/77/569389677.db2.gz ISAXIDNEIBJBEF-UHFFFAOYSA-N 1 2 449.576 4.257 50 0 IIAALO CCCS(=O)(=O)N1CCN(c2nc([C@H](C)CC)[nH+]c(C)c2Cc2cccc(C)c2)CC1 ZINC000096317485 569393476 /nfs/dbraw/zinc/39/34/76/569393476.db2.gz JVVVFKSYPYCTEN-LJQANCHMSA-N 1 2 444.645 4.060 50 0 IIAALO O=C(NCc1cn2ccccc2[nH+]1)c1ccccc1C(=O)c1ccc(Br)cc1 ZINC000029671652 569431737 /nfs/dbraw/zinc/43/17/37/569431737.db2.gz HJAQVRFTOKFXTM-UHFFFAOYSA-N 1 2 434.293 4.258 50 0 IIAALO Cc1ccc(N2CC[NH+](Cc3nnc(-c4cccc(Br)c4)o3)CC2)c(C)c1 ZINC000058024124 569445452 /nfs/dbraw/zinc/44/54/52/569445452.db2.gz HRCLZJDZPFRZFI-UHFFFAOYSA-N 1 2 427.346 4.438 50 0 IIAALO S=c1n(C[N@H+](CC2CCCCC2)C2CC2)nc(N2CCOCC2)n1Cc1ccccc1 ZINC000058434743 569454772 /nfs/dbraw/zinc/45/47/72/569454772.db2.gz MTVIZLCKHKRQIW-UHFFFAOYSA-N 1 2 441.645 4.301 50 0 IIAALO S=c1n(C[N@@H+](CC2CCCCC2)C2CC2)nc(N2CCOCC2)n1Cc1ccccc1 ZINC000058434743 569454773 /nfs/dbraw/zinc/45/47/73/569454773.db2.gz MTVIZLCKHKRQIW-UHFFFAOYSA-N 1 2 441.645 4.301 50 0 IIAALO CC[C@H]1CCCCN1C(=O)[C@@H](C)Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1 ZINC000008130083 569462269 /nfs/dbraw/zinc/46/22/69/569462269.db2.gz XAXDTTGLUJIFAK-MOPGFXCFSA-N 1 2 427.618 4.135 50 0 IIAALO COc1ccc(-c2nnc(SCc3cn4cc(C)ccc4[nH+]3)n2C[C@@H]2CCCO2)cc1 ZINC000008719999 569471507 /nfs/dbraw/zinc/47/15/07/569471507.db2.gz RPSNISQIYUYDCN-FQEVSTJZSA-N 1 2 435.553 4.381 50 0 IIAALO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)Nc1ccc2c(c1)CCC2 ZINC000008726126 569472226 /nfs/dbraw/zinc/47/22/26/569472226.db2.gz RMBDNQOCJDYADZ-UHFFFAOYSA-N 1 2 433.581 4.083 50 0 IIAALO Cc1c(Cl)c(C[NH+]2CCC(NS(=O)(=O)c3cccs3)CC2)nc2ccccc12 ZINC000040024257 569482741 /nfs/dbraw/zinc/48/27/41/569482741.db2.gz IYSPDHFQWACHDD-UHFFFAOYSA-N 1 2 436.002 4.201 50 0 IIAALO C[C@H](NC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000008965740 569491537 /nfs/dbraw/zinc/49/15/37/569491537.db2.gz QFTDKRUQEGTDBC-IBGZPJMESA-N 1 2 440.503 4.272 50 0 IIAALO C[C@@H](NC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000008965741 569491574 /nfs/dbraw/zinc/49/15/74/569491574.db2.gz QFTDKRUQEGTDBC-LJQANCHMSA-N 1 2 440.503 4.272 50 0 IIAALO CC(C)(C)[C@@H](Cn1cc[nH+]c1)NC(=O)Nc1cccc(COc2ccc3c(c2)OCO3)c1 ZINC000040145681 569492131 /nfs/dbraw/zinc/49/21/31/569492131.db2.gz LWZRPCROMNKBOU-JOCHJYFZSA-N 1 2 436.512 4.427 50 0 IIAALO CCC(=O)Nc1ccc(C(=O)CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)cc1 ZINC000009127602 569505239 /nfs/dbraw/zinc/50/52/39/569505239.db2.gz NSODOAOVURTEHP-UHFFFAOYSA-N 1 2 449.580 4.187 50 0 IIAALO C[N@H+](CC(=O)Nc1ccc(F)c(F)c1F)Cc1ccc(C(=O)Nc2ccccc2)cc1 ZINC000009376108 569527272 /nfs/dbraw/zinc/52/72/72/569527272.db2.gz KZQIFDZKZLVVRI-UHFFFAOYSA-N 1 2 427.426 4.427 50 0 IIAALO C[N@@H+](CC(=O)Nc1ccc(F)c(F)c1F)Cc1ccc(C(=O)Nc2ccccc2)cc1 ZINC000009376108 569527273 /nfs/dbraw/zinc/52/72/73/569527273.db2.gz KZQIFDZKZLVVRI-UHFFFAOYSA-N 1 2 427.426 4.427 50 0 IIAALO O=c1c2ccc(-c3nnc(SCc4cn5ccccc5[nH+]4)o3)cc2nc2n1CCCCC2 ZINC000009464656 569537698 /nfs/dbraw/zinc/53/76/98/569537698.db2.gz HCERXXFBWVGEOB-UHFFFAOYSA-N 1 2 444.520 4.113 50 0 IIAALO CC[C@H](c1nnc(SCC(=O)N[C@@H](C)c2ccccc2)n1Cc1ccccc1)[NH+](C)C ZINC000009516682 569543486 /nfs/dbraw/zinc/54/34/86/569543486.db2.gz RWXXEDFYXNGYOH-GHTZIAJQSA-N 1 2 437.613 4.309 50 0 IIAALO COc1ccc(C(C)=O)cc1CC(=O)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000009634447 569554456 /nfs/dbraw/zinc/55/44/56/569554456.db2.gz ONXDZRKRNPOPTP-UHFFFAOYSA-N 1 2 435.549 4.094 50 0 IIAALO COc1ccc(C(C)=O)cc1CC(=O)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000009634447 569554457 /nfs/dbraw/zinc/55/44/57/569554457.db2.gz ONXDZRKRNPOPTP-UHFFFAOYSA-N 1 2 435.549 4.094 50 0 IIAALO COc1cccc(-c2nc(CC(=O)Nc3nc(C[NH+]4CCCC4)cs3)cs2)c1OC ZINC000009670673 569558331 /nfs/dbraw/zinc/55/83/31/569558331.db2.gz OCFLLLPXIDRJPD-UHFFFAOYSA-N 1 2 444.582 4.061 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2)c1ccc(Cl)cc1 ZINC000009679956 569559919 /nfs/dbraw/zinc/55/99/19/569559919.db2.gz AENKDKUZEQLUSB-NRFANRHFSA-N 1 2 449.917 4.406 50 0 IIAALO CC(=O)c1cc2c(cc1NC(=O)C[NH+]1CCC(c3nc4ccccc4s3)CC1)OCO2 ZINC000009819300 569569311 /nfs/dbraw/zinc/56/93/11/569569311.db2.gz NKMWBBPKWBEGGS-UHFFFAOYSA-N 1 2 437.521 4.046 50 0 IIAALO Cc1cc2sc(N(CCCn3cc[nH+]c3)C(=O)[C@H]3COc4ccccc4O3)nc2c(C)c1 ZINC000010381602 569581730 /nfs/dbraw/zinc/58/17/30/569581730.db2.gz SXLABWWZJRNHSQ-HXUWFJFHSA-N 1 2 448.548 4.373 50 0 IIAALO O=C(Nc1ccc(Cl)cc1)c1coc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)n1 ZINC000034678288 569587577 /nfs/dbraw/zinc/58/75/77/569587577.db2.gz YBYVPACISRHOOZ-UHFFFAOYSA-N 1 2 428.895 4.037 50 0 IIAALO Cc1cc(N2CCN(c3ncccn3)CC2)[nH+]c2ccc(NC(=O)c3cccc(F)c3)cc12 ZINC000009835048 132329728 /nfs/dbraw/zinc/32/97/28/132329728.db2.gz UXYNKLCGDQEJHM-UHFFFAOYSA-N 1 2 442.498 4.051 50 0 IIAALO CC(C)C(=O)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH+]c1N1CCOCC1)CCC3 ZINC000012166855 519454316 /nfs/dbraw/zinc/45/43/16/519454316.db2.gz XANUEOMEPNYBHY-UHFFFAOYSA-N 1 2 433.552 4.338 50 0 IIAALO CC(C)c1cc(C(=O)NC[C@@H](c2cccs2)[NH+]2CCOCC2)c2cnn(C(C)C)c2n1 ZINC000022373737 519832261 /nfs/dbraw/zinc/83/22/61/519832261.db2.gz XJJUEWWXTMRVAB-FQEVSTJZSA-N 1 2 441.601 4.000 50 0 IIAALO CCOCc1c2ccccc2oc1C(=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000012678208 520183152 /nfs/dbraw/zinc/18/31/52/520183152.db2.gz TXMXVAYLTOELMM-UHFFFAOYSA-N 1 2 442.943 4.460 50 0 IIAALO CCOC(=O)C[C@@H]1COCC[N@@H+]1Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1 ZINC000020600934 520854992 /nfs/dbraw/zinc/85/49/92/520854992.db2.gz LJSLJWXOUIVRDP-OAQYLSRUSA-N 1 2 435.524 4.033 50 0 IIAALO CCOC(=O)C[C@@H]1COCC[N@H+]1Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1 ZINC000020600934 520855005 /nfs/dbraw/zinc/85/50/05/520855005.db2.gz LJSLJWXOUIVRDP-OAQYLSRUSA-N 1 2 435.524 4.033 50 0 IIAALO CC1CC[NH+](Cc2csc(NC(=O)CNC(=O)c3ccc(Cl)c(Cl)c3)n2)CC1 ZINC000012748050 521026252 /nfs/dbraw/zinc/02/62/52/521026252.db2.gz JPBUXERPIIZKTO-UHFFFAOYSA-N 1 2 441.384 4.050 50 0 IIAALO CCOc1ccccc1CNC(=O)C[N@H+]1CC=C(c2cnn(-c3ccc(C)c(C)c3)c2)CC1 ZINC000035403622 521492846 /nfs/dbraw/zinc/49/28/46/521492846.db2.gz YPQDGENYEDJVOY-UHFFFAOYSA-N 1 2 444.579 4.293 50 0 IIAALO CCOc1ccccc1CNC(=O)C[N@@H+]1CC=C(c2cnn(-c3ccc(C)c(C)c3)c2)CC1 ZINC000035403622 521492856 /nfs/dbraw/zinc/49/28/56/521492856.db2.gz YPQDGENYEDJVOY-UHFFFAOYSA-N 1 2 444.579 4.293 50 0 IIAALO CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCc2cn3cc(C)ccc3[nH+]2)cc1 ZINC000012520552 521497931 /nfs/dbraw/zinc/49/79/31/521497931.db2.gz UZBNXVPBPAFPAG-UHFFFAOYSA-N 1 2 449.532 4.215 50 0 IIAALO COc1cc(C)c(C[NH+]2CCN([C@@H](C)c3nnc(-c4ccc(C)cc4)o3)CC2)cc1OC ZINC000022787810 522192081 /nfs/dbraw/zinc/19/20/81/522192081.db2.gz WMJJHHXTFKLDNH-IBGZPJMESA-N 1 2 436.556 4.249 50 0 IIAALO COC[C@H](C)n1c(C)cc(C(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)c1C ZINC000013121234 522665727 /nfs/dbraw/zinc/66/57/27/522665727.db2.gz XNHICYNRXPRAEL-INIZCTEOSA-N 1 2 435.553 4.416 50 0 IIAALO COc1cc(OC)cc(C(=O)N2CCN(c3nc(-c4cccc(C)c4)[nH+]c(C)c3C)CC2)c1 ZINC000035889682 522848512 /nfs/dbraw/zinc/84/85/12/522848512.db2.gz JWPXZYFOJATHRI-UHFFFAOYSA-N 1 2 446.551 4.048 50 0 IIAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)NC(C)(C)C)[N@H+](Cc1cccc(F)c1)CC2 ZINC000036043183 523048328 /nfs/dbraw/zinc/04/83/28/523048328.db2.gz IJNZBJPTNIIBOY-HJPURHCSSA-N 1 2 443.563 4.429 50 0 IIAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)NC(C)(C)C)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000036043183 523048342 /nfs/dbraw/zinc/04/83/42/523048342.db2.gz IJNZBJPTNIIBOY-HJPURHCSSA-N 1 2 443.563 4.429 50 0 IIAALO CCn1c(C)cc(O)c([C@@H](c2cccc(F)c2)[NH+]2CCN(c3ccccc3F)CC2)c1=O ZINC000022697137 523139696 /nfs/dbraw/zinc/13/96/96/523139696.db2.gz QEWDCNLLZFFBFU-XMMPIXPASA-N 1 2 439.506 4.072 50 0 IIAALO CC[C@H](C)CN1C(=O)[C@H](CC(C)C)[NH2+]C12CCN(C(=S)Nc1ccc(OC)cc1)CC2 ZINC000036032771 523879358 /nfs/dbraw/zinc/87/93/58/523879358.db2.gz WZGJFACLXMUYNI-RXVVDRJESA-N 1 2 446.661 4.077 50 0 IIAALO COc1ccc(C[NH+]2CCN(Cc3ccc(C(=O)Nc4ccccc4)cc3)CC2)cc1OC ZINC000022800209 524033130 /nfs/dbraw/zinc/03/31/30/524033130.db2.gz MXMPQRXJRYJSQY-UHFFFAOYSA-N 1 2 445.563 4.274 50 0 IIAALO COc1ccc(C[N@@H+]2CCOc3ccc([C@@H](O)Cc4ccccc4)cc3C2)c(OC)c1OC ZINC000012159193 524035370 /nfs/dbraw/zinc/03/53/70/524035370.db2.gz YPWQQWXOCMNDLC-QHCPKHFHSA-N 1 2 449.547 4.383 50 0 IIAALO COc1ccc(C[N@H+]2CCOc3ccc([C@@H](O)Cc4ccccc4)cc3C2)c(OC)c1OC ZINC000012159193 524035372 /nfs/dbraw/zinc/03/53/72/524035372.db2.gz YPWQQWXOCMNDLC-QHCPKHFHSA-N 1 2 449.547 4.383 50 0 IIAALO COc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2CNC(=O)C2CCCC2)cc1 ZINC000036048259 524038229 /nfs/dbraw/zinc/03/82/29/524038229.db2.gz OKGLUIHKAGYSEC-QHCPKHFHSA-N 1 2 438.568 4.118 50 0 IIAALO COc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2CNC(=O)C2CCCC2)cc1 ZINC000036048259 524038231 /nfs/dbraw/zinc/03/82/31/524038231.db2.gz OKGLUIHKAGYSEC-QHCPKHFHSA-N 1 2 438.568 4.118 50 0 IIAALO COc1ccccc1C(=O)N[C@@H](C)[C@H](c1cccs1)[NH+]1CCN(Cc2ccccc2)CC1 ZINC000022784942 524352952 /nfs/dbraw/zinc/35/29/52/524352952.db2.gz NFSDPKKDKLLNMX-NBGIEHNGSA-N 1 2 449.620 4.434 50 0 IIAALO COc1ccccc1NC(=O)C[N@@H+]1CCc2cc(OC)c(OC)cc2[C@H]1c1cccs1 ZINC000012856799 524595504 /nfs/dbraw/zinc/59/55/04/524595504.db2.gz JDFDSONJUXJPJE-DEOSSOPVSA-N 1 2 438.549 4.360 50 0 IIAALO COc1ccccc1NC(=O)C[N@H+]1CCc2cc(OC)c(OC)cc2[C@H]1c1cccs1 ZINC000012856799 524595509 /nfs/dbraw/zinc/59/55/09/524595509.db2.gz JDFDSONJUXJPJE-DEOSSOPVSA-N 1 2 438.549 4.360 50 0 IIAALO Cc1cccc(OC[C@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)c1C ZINC000022467414 524761944 /nfs/dbraw/zinc/76/19/44/524761944.db2.gz KUEMTKKUVLZVIY-AREMUKBSSA-N 1 2 430.592 4.450 50 0 IIAALO Cc1cc(F)ccc1S(=O)(=O)NC[C@@H](c1cccs1)[N@@H+]1CCc2ccccc2C1 ZINC000022907976 524999783 /nfs/dbraw/zinc/99/97/83/524999783.db2.gz FXYYNVMPWKZJDI-FQEVSTJZSA-N 1 2 430.570 4.274 50 0 IIAALO Cc1cc(F)ccc1S(=O)(=O)NC[C@@H](c1cccs1)[N@H+]1CCc2ccccc2C1 ZINC000022907976 524999794 /nfs/dbraw/zinc/99/97/94/524999794.db2.gz FXYYNVMPWKZJDI-FQEVSTJZSA-N 1 2 430.570 4.274 50 0 IIAALO Cc1ccc(NC(=O)[C@@H](C)[N@@H+]2CCC[C@H](C(=O)Nc3ccccc3)C2)c(Br)c1 ZINC000035262628 525190935 /nfs/dbraw/zinc/19/09/35/525190935.db2.gz BDXNAXTYWXAXRA-SJORKVTESA-N 1 2 444.373 4.435 50 0 IIAALO Cc1ccc(NC(=O)[C@@H](C)[N@H+]2CCC[C@H](C(=O)Nc3ccccc3)C2)c(Br)c1 ZINC000035262628 525190940 /nfs/dbraw/zinc/19/09/40/525190940.db2.gz BDXNAXTYWXAXRA-SJORKVTESA-N 1 2 444.373 4.435 50 0 IIAALO COc1ccc([C@@H](NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c2[nH+]ccn2C)cc1 ZINC000012550354 525197472 /nfs/dbraw/zinc/19/74/72/525197472.db2.gz XTQGASYNHVCZSN-ORAYPTAESA-N 1 2 434.323 4.409 50 0 IIAALO Cc1cccn2cc(COc3ccc(C(=O)Nc4ccc(N5CCCC5)nc4)cc3)[nH+]c12 ZINC000012673779 525472761 /nfs/dbraw/zinc/47/27/61/525472761.db2.gz BHINTCDUGZWJCX-UHFFFAOYSA-N 1 2 427.508 4.469 50 0 IIAALO CSCCCNC(=S)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022373512 525477539 /nfs/dbraw/zinc/47/75/39/525477539.db2.gz SDNBTGDXKHNNAN-UHFFFAOYSA-N 1 2 435.609 4.299 50 0 IIAALO Cc1ccc(-c2nc(C[NH+]3CCC(C(=O)N[C@H]4CCCc5ccccc54)CC3)no2)cc1 ZINC000021724358 525810044 /nfs/dbraw/zinc/81/00/44/525810044.db2.gz HKOVVUWHAFETQP-QHCPKHFHSA-N 1 2 430.552 4.451 50 0 IIAALO C[C@@H](c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012511321 526187159 /nfs/dbraw/zinc/18/71/59/526187159.db2.gz GIGALNZIUJVWAY-ZDUSSCGKSA-N 1 2 433.940 4.413 50 0 IIAALO COc1cccc(NC(=O)Nc2ccc(Nc3cc(N4CCOCC4)[nH+]c(C)n3)cc2)c1 ZINC000021795566 526196010 /nfs/dbraw/zinc/19/60/10/526196010.db2.gz GGFWARNAMDIOSL-UHFFFAOYSA-N 1 2 434.500 4.018 50 0 IIAALO Cc1nn2c(nc(C)c(Cc3ccccc3)c2NCC[NH+]2CCOCC2)c1-c1ccccc1 ZINC000020478568 526309710 /nfs/dbraw/zinc/30/97/10/526309710.db2.gz MNOOMAYZJYJMJC-UHFFFAOYSA-N 1 2 441.579 4.348 50 0 IIAALO S=c1n(-c2cccc(Cl)c2)cnn1CN1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000022918034 526388179 /nfs/dbraw/zinc/38/81/79/526388179.db2.gz XAFKIEJUXYDMDE-UHFFFAOYSA-N 1 2 434.396 4.485 50 0 IIAALO c1ccc(C[N@@H+]2CCc3c(sc4ncn5nc(COc6ccccc6)nc5c34)C2)cc1 ZINC000020567230 526470302 /nfs/dbraw/zinc/47/03/02/526470302.db2.gz DGPFVOQVAANFJU-UHFFFAOYSA-N 1 2 427.533 4.476 50 0 IIAALO c1ccc(C[N@H+]2CCc3c(sc4ncn5nc(COc6ccccc6)nc5c34)C2)cc1 ZINC000020567230 526470307 /nfs/dbraw/zinc/47/03/07/526470307.db2.gz DGPFVOQVAANFJU-UHFFFAOYSA-N 1 2 427.533 4.476 50 0 IIAALO Clc1ccc(-n2c(SCC[NH+]3CCOCC3)nnc2-c2c[nH]c3ccccc32)cc1 ZINC000012527670 526936781 /nfs/dbraw/zinc/93/67/81/526936781.db2.gz KZMVXBAAXUSSTN-UHFFFAOYSA-N 1 2 439.972 4.493 50 0 IIAALO O=C(Nc1cc(Cl)ccc1O)C1CC[NH+](Cc2noc(-c3ccc(F)cc3)n2)CC1 ZINC000021724307 527113599 /nfs/dbraw/zinc/11/35/99/527113599.db2.gz TUXUAUIOSPCVRU-UHFFFAOYSA-N 1 2 430.867 4.085 50 0 IIAALO Cc1[nH]c2ccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)cc2[nH+]1 ZINC000012602120 527145615 /nfs/dbraw/zinc/14/56/15/527145615.db2.gz ASYMTADUJFOLDP-QHCPKHFHSA-N 1 2 428.492 4.348 50 0 IIAALO O=C(Nc1ccc(-n2cc[nH+]c2)cc1)c1cccnc1Sc1ccc2c(c1)OCCO2 ZINC000012628419 527150307 /nfs/dbraw/zinc/15/03/07/527150307.db2.gz CPAVXBBXFXGZMD-UHFFFAOYSA-N 1 2 430.489 4.442 50 0 IIAALO O=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CC[NH+](C2CCCCC2)CC1 ZINC000020977605 527267718 /nfs/dbraw/zinc/26/77/18/527267718.db2.gz PGLISUKYIFLEFX-UHFFFAOYSA-N 1 2 449.520 4.061 50 0 IIAALO O=S(=O)(c1ccc2ccccc2c1)N1CC[NH+](CCCOc2ccccc2Cl)CC1 ZINC000035843154 527281941 /nfs/dbraw/zinc/28/19/41/527281941.db2.gz BLFCLVHANHBBRY-UHFFFAOYSA-N 1 2 444.984 4.269 50 0 IIAALO Cn1ccnc1C(=O)[C@@H]1CCC[N@H+](Cc2nc(C(c3ccccc3)c3ccccc3)no2)C1 ZINC000012305651 527424872 /nfs/dbraw/zinc/42/48/72/527424872.db2.gz ZTCVYDIRMYVKBL-OAQYLSRUSA-N 1 2 441.535 4.078 50 0 IIAALO Cn1ccnc1C(=O)[C@@H]1CCC[N@@H+](Cc2nc(C(c3ccccc3)c3ccccc3)no2)C1 ZINC000012305651 527424885 /nfs/dbraw/zinc/42/48/85/527424885.db2.gz ZTCVYDIRMYVKBL-OAQYLSRUSA-N 1 2 441.535 4.078 50 0 IIAALO O=C(/C(=C/c1ccccc1)c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022469531 527590775 /nfs/dbraw/zinc/59/07/75/527590775.db2.gz WATPMPYTMQHDND-JJIBRWJFSA-N 1 2 426.516 4.300 50 0 IIAALO COc1ccccc1N1CCN(c2[nH+]cnc3c2cnn3-c2cc(Cl)ccc2C)CC1 ZINC000008582979 537071978 /nfs/dbraw/zinc/07/19/78/537071978.db2.gz TZXGGWPGSJZDAA-UHFFFAOYSA-N 1 2 434.931 4.113 50 0 IIAALO CCCc1[nH+]c2ccccc2n1C[C@H](O)COc1ccc(I)cc1 ZINC000001197108 555677329 /nfs/dbraw/zinc/67/73/29/555677329.db2.gz DXLBGKFMTGCXPA-HNNXBMFYSA-N 1 2 436.293 4.033 50 0 IIAALO CCCNC(=O)N[C@@H](C)[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccc(F)cc1 ZINC000034855606 555924263 /nfs/dbraw/zinc/92/42/63/555924263.db2.gz LYSUXPGALFIBJE-QMHKHESXSA-N 1 2 429.536 4.040 50 0 IIAALO CCCNC(=O)N[C@@H](C)[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccc(F)cc1 ZINC000034855606 555924266 /nfs/dbraw/zinc/92/42/66/555924266.db2.gz LYSUXPGALFIBJE-QMHKHESXSA-N 1 2 429.536 4.040 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)NC(C)(C)C)[N@H+](Cc1ccccc1F)CC2 ZINC000034857365 555924604 /nfs/dbraw/zinc/92/46/04/555924604.db2.gz ZXSNLCKZVRYNCE-HXUWFJFHSA-N 1 2 429.536 4.040 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)NC(C)(C)C)[N@@H+](Cc1ccccc1F)CC2 ZINC000034857365 555924608 /nfs/dbraw/zinc/92/46/08/555924608.db2.gz ZXSNLCKZVRYNCE-HXUWFJFHSA-N 1 2 429.536 4.040 50 0 IIAALO O=C(OC[C@H]1CO[C@@](Cn2cc[nH+]c2)(c2ccc(Cl)cc2Cl)O1)c1ccccc1 ZINC000005349883 556047030 /nfs/dbraw/zinc/04/70/30/556047030.db2.gz OYTQFYBMBBVDPN-LAUBAEHRSA-N 1 2 433.291 4.315 50 0 IIAALO COc1ccccc1[C@H]1C[N@H+](CCNC(=O)c2ccc(C(C)=O)cc2)Cc2ccccc2O1 ZINC000011841762 556365390 /nfs/dbraw/zinc/36/53/90/556365390.db2.gz RNIDQRKPBJTOLW-AREMUKBSSA-N 1 2 444.531 4.264 50 0 IIAALO COc1ccccc1[C@H]1C[N@@H+](CCNC(=O)c2ccc(C(C)=O)cc2)Cc2ccccc2O1 ZINC000011841762 556365393 /nfs/dbraw/zinc/36/53/93/556365393.db2.gz RNIDQRKPBJTOLW-AREMUKBSSA-N 1 2 444.531 4.264 50 0 IIAALO Cc1nn(C[N@@H+]2CCC[C@H](c3nnc4n3CCCCC4)C2)c(=S)n1C1CCCCC1 ZINC000014242296 556402860 /nfs/dbraw/zinc/40/28/60/556402860.db2.gz BQYLRVICEQEAFV-SFHVURJKSA-N 1 2 429.638 4.383 50 0 IIAALO Cc1nn(C[N@H+]2CCC[C@H](c3nnc4n3CCCCC4)C2)c(=S)n1C1CCCCC1 ZINC000014242296 556402862 /nfs/dbraw/zinc/40/28/62/556402862.db2.gz BQYLRVICEQEAFV-SFHVURJKSA-N 1 2 429.638 4.383 50 0 IIAALO O=C(CC[C@@H]1Cc2ccccc2NC1=O)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000014370376 556414994 /nfs/dbraw/zinc/41/49/94/556414994.db2.gz WUNMWIXLGRLNRH-LJQANCHMSA-N 1 2 446.576 4.231 50 0 IIAALO O=C(CC[C@@H]1Cc2ccccc2NC1=O)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000014370376 556414997 /nfs/dbraw/zinc/41/49/97/556414997.db2.gz WUNMWIXLGRLNRH-LJQANCHMSA-N 1 2 446.576 4.231 50 0 IIAALO Cc1sc2nc(C[NH+]3CCCC3)nc(Sc3nnc(-c4ccco4)n3C)c2c1C ZINC000032857530 556433815 /nfs/dbraw/zinc/43/38/15/556433815.db2.gz IXOISPCEYSLANB-UHFFFAOYSA-N 1 2 426.571 4.444 50 0 IIAALO O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013164823 556497280 /nfs/dbraw/zinc/49/72/80/556497280.db2.gz CZOZCPSLBMLBAC-UHFFFAOYSA-N 1 2 441.487 4.182 50 0 IIAALO C[N@H+](CCOc1ccccc1Cl)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000015287001 556516120 /nfs/dbraw/zinc/51/61/20/556516120.db2.gz JLUXKJURXWLEQZ-UHFFFAOYSA-N 1 2 449.938 4.104 50 0 IIAALO C[N@@H+](CCOc1ccccc1Cl)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000015287001 556516123 /nfs/dbraw/zinc/51/61/23/556516123.db2.gz JLUXKJURXWLEQZ-UHFFFAOYSA-N 1 2 449.938 4.104 50 0 IIAALO C[C@H](NC(=O)[C@H](c1cccc(Br)c1)[NH+]1CCCC1)c1ccc2c(c1)OCCO2 ZINC000072306942 556561004 /nfs/dbraw/zinc/56/10/04/556561004.db2.gz QGYFLIUYJAFTAY-BTYIYWSLSA-N 1 2 445.357 4.235 50 0 IIAALO O=C1NC2(CCCCCCC2)C(=O)N1C[N@@H+]1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000016358609 556602354 /nfs/dbraw/zinc/60/23/54/556602354.db2.gz DRNFWQGNYKLLML-KRWDZBQOSA-N 1 2 426.586 4.468 50 0 IIAALO O=C1NC2(CCCCCCC2)C(=O)N1C[N@H+]1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000016358609 556602356 /nfs/dbraw/zinc/60/23/56/556602356.db2.gz DRNFWQGNYKLLML-KRWDZBQOSA-N 1 2 426.586 4.468 50 0 IIAALO O=C(NCCCn1cc[nH+]c1)c1cc(-c2ccccn2)nc2ccc(Br)cc21 ZINC000016392508 556604778 /nfs/dbraw/zinc/60/47/78/556604778.db2.gz PTUSWPNVCDWULI-UHFFFAOYSA-N 1 2 436.313 4.076 50 0 IIAALO CC1(C)CC(=O)c2c(nc(N3CCN(c4cccc[nH+]4)CC3)nc2Nc2ccccc2)C1 ZINC000018156328 556685578 /nfs/dbraw/zinc/68/55/78/556685578.db2.gz QIKPCCNNTWDJKY-UHFFFAOYSA-N 1 2 428.540 4.097 50 0 IIAALO NC(=O)CCN(C(=O)C[N@@H+]1CCC[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 ZINC000057991987 556750849 /nfs/dbraw/zinc/75/08/49/556750849.db2.gz MZOXBANCCUOZDT-LJQANCHMSA-N 1 2 438.330 4.178 50 0 IIAALO NC(=O)CCN(C(=O)C[N@H+]1CCC[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 ZINC000057991987 556750854 /nfs/dbraw/zinc/75/08/54/556750854.db2.gz MZOXBANCCUOZDT-LJQANCHMSA-N 1 2 438.330 4.178 50 0 IIAALO O=C(NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1)Nc1ccc(Oc2ccc(F)cc2)nc1 ZINC000058077555 556756584 /nfs/dbraw/zinc/75/65/84/556756584.db2.gz UOSJNKLSPIFUFQ-JOCHJYFZSA-N 1 2 436.487 4.036 50 0 IIAALO O=C(NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)Nc1ccc(Oc2ccc(F)cc2)nc1 ZINC000058077555 556756587 /nfs/dbraw/zinc/75/65/87/556756587.db2.gz UOSJNKLSPIFUFQ-JOCHJYFZSA-N 1 2 436.487 4.036 50 0 IIAALO Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCc1ccc(N2CCO[C@H](C)C2)[nH+]c1 ZINC000058952728 556793446 /nfs/dbraw/zinc/79/34/46/556793446.db2.gz VNQJKDBQNODSFB-CQSZACIVSA-N 1 2 442.972 4.322 50 0 IIAALO C[C@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)[N@H+](C)Cc1ccccc1Cl ZINC000011213189 556842756 /nfs/dbraw/zinc/84/27/56/556842756.db2.gz UGQQRRHLGFWKHX-CQSZACIVSA-N 1 2 441.881 4.276 50 0 IIAALO C[C@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)[N@@H+](C)Cc1ccccc1Cl ZINC000011213189 556842760 /nfs/dbraw/zinc/84/27/60/556842760.db2.gz UGQQRRHLGFWKHX-CQSZACIVSA-N 1 2 441.881 4.276 50 0 IIAALO COc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1OCc1ccccc1 ZINC000019790243 556914874 /nfs/dbraw/zinc/91/48/74/556914874.db2.gz FROOWZDMAOHVDG-UHFFFAOYSA-N 1 2 434.511 4.371 50 0 IIAALO Cc1nc(N2CC[NH+](Cc3ccccc3)CC2)nc2c1C(=O)C[C@@H](c1ccccc1F)C2 ZINC000019899774 556941716 /nfs/dbraw/zinc/94/17/16/556941716.db2.gz LJFJKDHSCIZOCA-FQEVSTJZSA-N 1 2 430.527 4.159 50 0 IIAALO C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(C[NH+]2CCOCC2)cc1)c1ccccc1 ZINC000020169598 556994658 /nfs/dbraw/zinc/99/46/58/556994658.db2.gz CDWHYGPAHKQTDJ-HXUWFJFHSA-N 1 2 443.547 4.262 50 0 IIAALO Cc1oc(-c2ccccc2)nc1CN1CC[NH+](Cc2cc(=O)oc3cc(C)ccc23)CC1 ZINC000020407881 557013671 /nfs/dbraw/zinc/01/36/71/557013671.db2.gz MVSNZWPHUUORSE-UHFFFAOYSA-N 1 2 429.520 4.383 50 0 IIAALO Cc1oc(-c2ccccc2)nc1C[NH+]1CCN(Cc2cc(=O)oc3cc(C)ccc23)CC1 ZINC000020407881 557013675 /nfs/dbraw/zinc/01/36/75/557013675.db2.gz MVSNZWPHUUORSE-UHFFFAOYSA-N 1 2 429.520 4.383 50 0 IIAALO C[C@H](NC(=S)Nc1ccc(Br)cc1)[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000023182288 557046058 /nfs/dbraw/zinc/04/60/58/557046058.db2.gz VWUIVLIQRYZKBQ-GUYCJALGSA-N 1 2 440.432 4.259 50 0 IIAALO C[C@@H](Sc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)c1ccc(F)cc1 ZINC000022990227 557056082 /nfs/dbraw/zinc/05/60/82/557056082.db2.gz XWTVAGQEIAGRCH-QGZVFWFLSA-N 1 2 427.545 4.111 50 0 IIAALO [NH3+][C@H](c1ccccc1)[C@H](NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1 ZINC000085210593 557100903 /nfs/dbraw/zinc/10/09/03/557100903.db2.gz OXFFQNROWDDLTM-RTBURBONSA-N 1 2 442.409 4.102 50 0 IIAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1 ZINC000023935348 557126203 /nfs/dbraw/zinc/12/62/03/557126203.db2.gz DJHLYKMUPZNKKE-JOCHJYFZSA-N 1 2 449.576 4.112 50 0 IIAALO O=C(c1ccc(-c2nc3ccccc3s2)o1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023968792 557128718 /nfs/dbraw/zinc/12/87/18/557128718.db2.gz WAJLWOKJFDRLHH-UHFFFAOYSA-N 1 2 445.544 4.449 50 0 IIAALO Cc1nc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c(Cc2cccc(F)c2)c(C)[nH+]1 ZINC000000694423 557137473 /nfs/dbraw/zinc/13/74/73/557137473.db2.gz NPWVGRTZLPLBOJ-UHFFFAOYSA-N 1 2 438.934 4.439 50 0 IIAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)C3CCCC3)CC2)c1Cc1ccc(Cl)cc1 ZINC000000697340 557137710 /nfs/dbraw/zinc/13/77/10/557137710.db2.gz CXQWZVSAHMRUDY-UHFFFAOYSA-N 1 2 426.992 4.430 50 0 IIAALO COc1ccc(-n2c(SCC[NH+]3CCOCC3)nnc2-c2ccccc2)cc1Cl ZINC000024294630 557143336 /nfs/dbraw/zinc/14/33/36/557143336.db2.gz OIRVMQJEYRDCSH-UHFFFAOYSA-N 1 2 430.961 4.021 50 0 IIAALO CCOC(=O)N1CC[NH+](CC2=CC(C)(C)N(C(=O)c3ccccc3)c3ccccc32)CC1 ZINC000584906253 557146785 /nfs/dbraw/zinc/14/67/85/557146785.db2.gz QYSHLPJGUDHFJC-UHFFFAOYSA-N 1 2 433.552 4.283 50 0 IIAALO C[C@H](c1nnc(SCC(=O)N2[C@H](C)CCC[C@@H]2C)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000023483451 557363936 /nfs/dbraw/zinc/36/39/36/557363936.db2.gz MKGHSNXYPHODSN-OWCLPIDISA-N 1 2 436.025 4.425 50 0 IIAALO O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000103533439 557438116 /nfs/dbraw/zinc/43/81/16/557438116.db2.gz QFBLJROSCCMYSS-LUKWVAJMSA-N 1 2 440.524 4.142 50 0 IIAALO O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000103533439 557438119 /nfs/dbraw/zinc/43/81/19/557438119.db2.gz QFBLJROSCCMYSS-LUKWVAJMSA-N 1 2 440.524 4.142 50 0 IIAALO CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)NC(C)C)CC2)c1Cc1cc(C)ccc1C ZINC000096317396 557451642 /nfs/dbraw/zinc/45/16/42/557451642.db2.gz IDMMQRXDEKMNFK-UHFFFAOYSA-N 1 2 435.616 4.364 50 0 IIAALO O=C(C[N@H+]1Cc2ccccc2O[C@@H](c2ccsc2)C1)NCc1cccc(-n2cccn2)c1 ZINC000039380448 557650587 /nfs/dbraw/zinc/65/05/87/557650587.db2.gz MXGHNBAIPGBWKC-XMMPIXPASA-N 1 2 444.560 4.186 50 0 IIAALO O=C(C[N@@H+]1Cc2ccccc2O[C@@H](c2ccsc2)C1)NCc1cccc(-n2cccn2)c1 ZINC000039380448 557650590 /nfs/dbraw/zinc/65/05/90/557650590.db2.gz MXGHNBAIPGBWKC-XMMPIXPASA-N 1 2 444.560 4.186 50 0 IIAALO C[C@@H](Oc1ccc(Br)cc1)C(=O)N1CCC[C@H](c2[nH+]cc3n2CCCC3)C1 ZINC000225711152 557767389 /nfs/dbraw/zinc/76/73/89/557767389.db2.gz YGFRAVYEDXRKIC-CVEARBPZSA-N 1 2 432.362 4.155 50 0 IIAALO O=C(NCC[NH+]1CCOCC1)c1cc(Sc2ccccc2Cl)nc2ccccc21 ZINC000020105640 563023622 /nfs/dbraw/zinc/02/36/22/563023622.db2.gz ICWUJZGHYABIQC-UHFFFAOYSA-N 1 2 427.957 4.101 50 0 IIAALO CC1CCN(c2nc3ccc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)cc3s2)CC1 ZINC000020415016 563024666 /nfs/dbraw/zinc/02/46/66/563024666.db2.gz HGNATFYYPPTOPR-UHFFFAOYSA-N 1 2 434.609 4.491 50 0 IIAALO Cc1noc(C)c1COc1cccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c1 ZINC000025436323 563027502 /nfs/dbraw/zinc/02/75/02/563027502.db2.gz BCJIVCIRMMYWCD-JXMROGBWSA-N 1 2 431.536 4.342 50 0 IIAALO COc1cccc(NC(=O)C[N@H+](C)[C@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)c1 ZINC000036385052 563094374 /nfs/dbraw/zinc/09/43/74/563094374.db2.gz PTQBYEDGNXGMCF-ZIAGYGMSSA-N 1 2 438.355 4.138 50 0 IIAALO COc1cccc(NC(=O)C[N@@H+](C)[C@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)c1 ZINC000036385052 563094375 /nfs/dbraw/zinc/09/43/75/563094375.db2.gz PTQBYEDGNXGMCF-ZIAGYGMSSA-N 1 2 438.355 4.138 50 0 IIAALO C[C@@H](C(=O)Nc1cccc(Cl)c1Cl)[NH+]1CCC(C(=O)Nc2ccccc2O)CC1 ZINC000015045412 568634549 /nfs/dbraw/zinc/63/45/49/568634549.db2.gz DOXMJCLVFYFKNS-ZDUSSCGKSA-N 1 2 436.339 4.377 50 0 IIAALO COc1c2c(c(NC(=O)c3ccccc3CCc3ccccc3)c3c1C[N@H+](C)CC3)OCO2 ZINC000032124055 568781471 /nfs/dbraw/zinc/78/14/71/568781471.db2.gz IHCOMFAVWBMAQG-UHFFFAOYSA-N 1 2 444.531 4.449 50 0 biogenic IIAALO COc1c2c(c(NC(=O)c3ccccc3CCc3ccccc3)c3c1C[N@@H+](C)CC3)OCO2 ZINC000032124055 568781472 /nfs/dbraw/zinc/78/14/72/568781472.db2.gz IHCOMFAVWBMAQG-UHFFFAOYSA-N 1 2 444.531 4.449 50 0 biogenic IIAALO C[C@@H](NC(=O)C[N@@H+]1CCCC[C@H]1c1nc2ccccc2s1)c1ccc2c(c1)OCCO2 ZINC000239439328 568911645 /nfs/dbraw/zinc/91/16/45/568911645.db2.gz ZTVHNYJQXSQFLL-APWZRJJASA-N 1 2 437.565 4.472 50 0 IIAALO C[C@@H](NC(=O)C[N@H+]1CCCC[C@H]1c1nc2ccccc2s1)c1ccc2c(c1)OCCO2 ZINC000239439328 568911647 /nfs/dbraw/zinc/91/16/47/568911647.db2.gz ZTVHNYJQXSQFLL-APWZRJJASA-N 1 2 437.565 4.472 50 0 IIAALO CN(C[C@H](c1cccs1)[NH+]1CCOCC1)C(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1 ZINC000089340154 568920909 /nfs/dbraw/zinc/92/09/09/568920909.db2.gz IUYYZDHQZGEMMB-CEXWTWQISA-N 1 2 449.414 4.146 50 0 IIAALO CN(C[C@@H](c1cccs1)[NH+]1CCOCC1)C(=O)Nc1cccc(OCC(F)(F)F)c1 ZINC000089340169 568921054 /nfs/dbraw/zinc/92/10/54/568921054.db2.gz UBWJTTOCXMRCKI-KRWDZBQOSA-N 1 2 443.491 4.226 50 0 IIAALO CN1CC[NH+](CCOc2ccccc2NC(=O)CSc2ccc3ccccc3c2)CC1 ZINC000089382713 568921516 /nfs/dbraw/zinc/92/15/16/568921516.db2.gz BEEUIRDBADDCTD-UHFFFAOYSA-N 1 2 435.593 4.197 50 0 IIAALO Cc1cc(Nc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)nc(N2CCCCC2)[nH+]1 ZINC000064801902 568961742 /nfs/dbraw/zinc/96/17/42/568961742.db2.gz BBHDTKGUJXLVOY-UHFFFAOYSA-N 1 2 441.532 4.459 50 0 IIAALO COc1ccccc1CC(=O)N1CCC[C@@]2(C1)Nc1ccccc1NC2=[NH+]C1CCCC1 ZINC000065259949 569124858 /nfs/dbraw/zinc/12/48/58/569124858.db2.gz JJUGLQVMQCQEFY-SANMLTNESA-N 1 2 432.568 4.287 50 0 biogenic IIAALO COc1cccc(C(=O)N2CCC[C@]3(C2)Nc2ccccc2NC3=[NH+]C(C)(C)C)c1OC ZINC000065260066 569125034 /nfs/dbraw/zinc/12/50/34/569125034.db2.gz UQNVERAALKNKOS-RUZDIDTESA-N 1 2 436.556 4.222 50 0 IIAALO O=C(c1ccc2c(c1)OCO2)N1CCC[C@@]2(C1)Nc1ccccc1NC2=[NH+]C1CCCC1 ZINC000065259975 569125054 /nfs/dbraw/zinc/12/50/54/569125054.db2.gz ZFEBEAOMWHZNCD-VWLOTQADSA-N 1 2 432.524 4.078 50 0 IIAALO Cc1nc(-n2cccn2)cc(Nc2ccc(NC(=O)Cc3noc4ccccc34)cc2)[nH+]1 ZINC000036705510 569134369 /nfs/dbraw/zinc/13/43/69/569134369.db2.gz PZHUQKZSHVPXOP-UHFFFAOYSA-N 1 2 425.452 4.037 50 0 IIAALO Cc1cc(C)c(C)c(S(=O)(=O)NCCCC[N@@H+]2CCO[C@@H](c3ccccc3)C2)c1C ZINC000036700362 569135324 /nfs/dbraw/zinc/13/53/24/569135324.db2.gz UVZWRUPILCBBJN-HSZRJFAPSA-N 1 2 430.614 4.052 50 0 IIAALO Cc1cc(C)c(C)c(S(=O)(=O)NCCCC[N@H+]2CCO[C@@H](c3ccccc3)C2)c1C ZINC000036700362 569135325 /nfs/dbraw/zinc/13/53/25/569135325.db2.gz UVZWRUPILCBBJN-HSZRJFAPSA-N 1 2 430.614 4.052 50 0 IIAALO Fc1ccc(CN2CCCC[C@H]2c2nc(-c3cccc(C[NH+]4CCOCC4)c3)no2)cc1 ZINC000170606758 569144570 /nfs/dbraw/zinc/14/45/70/569144570.db2.gz LQOJOANRKZWOTH-QHCPKHFHSA-N 1 2 436.531 4.435 50 0 IIAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)Nc1ccc(OC(F)F)cc1 ZINC000013294636 569154890 /nfs/dbraw/zinc/15/48/90/569154890.db2.gz APGZYAQCJMMSNY-UHFFFAOYSA-N 1 2 445.426 4.287 50 0 IIAALO CC(C)CC(=O)N1CC[NH+](CCN2C(=O)[C@@H](C)S[C@H]2c2ccc(C(C)(C)C)cc2)CC1 ZINC000037438123 569196366 /nfs/dbraw/zinc/19/63/66/569196366.db2.gz VRZNRFNTVXMUTN-DVECYGJZSA-N 1 2 445.673 4.137 50 0 IIAALO CCS(=O)(=O)c1ncc(C[N@H+](C)Cc2cccc3cnccc32)n1CCc1ccccc1 ZINC000055182821 569295940 /nfs/dbraw/zinc/29/59/40/569295940.db2.gz WAAYMPTUVVQIOV-UHFFFAOYSA-N 1 2 448.592 4.100 50 0 IIAALO CCS(=O)(=O)c1ncc(C[N@@H+](C)Cc2cccc3cnccc32)n1CCc1ccccc1 ZINC000055182821 569295941 /nfs/dbraw/zinc/29/59/41/569295941.db2.gz WAAYMPTUVVQIOV-UHFFFAOYSA-N 1 2 448.592 4.100 50 0 IIAALO O=C(NCc1ccc(Cn2cc[nH+]c2)cc1)c1ccc(Sc2ccccc2Cl)nn1 ZINC000078875837 569319679 /nfs/dbraw/zinc/31/96/79/569319679.db2.gz YOZQADDXJBHAEN-UHFFFAOYSA-N 1 2 435.940 4.456 50 0 IIAALO CC[C@@H](OC1CCCC1)C(=O)N1CC[NH+](Cc2ccc(OCC(F)(F)F)cc2)CC1 ZINC000095401032 569363904 /nfs/dbraw/zinc/36/39/04/569363904.db2.gz LGAFCUMPEKKVFU-HXUWFJFHSA-N 1 2 428.495 4.010 50 0 IIAALO O=C(Nc1ccc(-c2cn3c([nH+]2)CCCC3)cc1)[C@@H](c1ccccc1F)N1CCOCC1 ZINC000095403463 569364195 /nfs/dbraw/zinc/36/41/95/569364195.db2.gz HBSDUEMZCIEZCP-XMMPIXPASA-N 1 2 434.515 4.038 50 0 IIAALO C[C@H](c1ccccn1)[N@H+](CC(=O)Nc1sc2c(c1C(N)=O)CCCC2)Cc1ccccc1 ZINC000095456006 569368708 /nfs/dbraw/zinc/36/87/08/569368708.db2.gz UPTJXSRCANEVMN-QGZVFWFLSA-N 1 2 448.592 4.323 50 0 IIAALO C[C@H](c1ccccn1)[N@@H+](CC(=O)Nc1sc2c(c1C(N)=O)CCCC2)Cc1ccccc1 ZINC000095456006 569368709 /nfs/dbraw/zinc/36/87/09/569368709.db2.gz UPTJXSRCANEVMN-QGZVFWFLSA-N 1 2 448.592 4.323 50 0 IIAALO CC[C@@H](C)c1nc(N2CCN(C(=O)NC(C)C)CC2)c(Cc2ccccc2F)c(C)[nH+]1 ZINC000096317006 569392999 /nfs/dbraw/zinc/39/29/99/569392999.db2.gz JUFOSKKMCZPTCG-QGZVFWFLSA-N 1 2 427.568 4.268 50 0 IIAALO CCNC(=O)N1CCN(c2nc(C3CC3)[nH+]c(C)c2Cc2ccc(Cl)cc2Cl)CC1 ZINC000096317621 569393544 /nfs/dbraw/zinc/39/35/44/569393544.db2.gz BDWPGSKSICNMCE-UHFFFAOYSA-N 1 2 448.398 4.412 50 0 IIAALO CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C[NH+]1CCCC1 ZINC000003315199 569445705 /nfs/dbraw/zinc/44/57/05/569445705.db2.gz NYDGIZBQIBFNBU-UHFFFAOYSA-N 1 2 437.359 4.389 50 0 IIAALO Cc1ccc(C)c(C[N@@H+]2CCCN(C(=O)Cn3ncc4c3-c3cc(C)ccc3OC4)C2)c1 ZINC000058065066 569446492 /nfs/dbraw/zinc/44/64/92/569446492.db2.gz YUOVNFRJOMQMIC-UHFFFAOYSA-N 1 2 430.552 4.060 50 0 IIAALO Cc1ccc(C)c(C[N@H+]2CCCN(C(=O)Cn3ncc4c3-c3cc(C)ccc3OC4)C2)c1 ZINC000058065066 569446493 /nfs/dbraw/zinc/44/64/93/569446493.db2.gz YUOVNFRJOMQMIC-UHFFFAOYSA-N 1 2 430.552 4.060 50 0 IIAALO COc1ccc(NC(=O)c2ccc(NC(=O)C[N@H+](C)Cc3ccccc3OC)cc2)cc1 ZINC000003433584 569450929 /nfs/dbraw/zinc/45/09/29/569450929.db2.gz ZMQVIUQWOLVUDQ-UHFFFAOYSA-N 1 2 433.508 4.027 50 0 IIAALO COc1ccc(NC(=O)c2ccc(NC(=O)C[N@@H+](C)Cc3ccccc3OC)cc2)cc1 ZINC000003433584 569450930 /nfs/dbraw/zinc/45/09/30/569450930.db2.gz ZMQVIUQWOLVUDQ-UHFFFAOYSA-N 1 2 433.508 4.027 50 0 IIAALO COc1cccc2cc(C(=O)NCC3CCC(c4[nH+]c5ccccc5n4C)CC3)c(=O)oc21 ZINC000038671749 569466569 /nfs/dbraw/zinc/46/65/69/569466569.db2.gz QGWPLFJOGHGREG-UHFFFAOYSA-N 1 2 445.519 4.392 50 0 IIAALO C[C@H](NC(=O)C[C@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1)C12CC3CC(CC(C3)C1)C2 ZINC000008662172 569469922 /nfs/dbraw/zinc/46/99/22/569469922.db2.gz BDWWNXHESBCDBA-KYCPQSOHSA-N 1 2 446.595 4.125 50 0 IIAALO COc1ccc([C@H](c2nnnn2C(C)(C)C)[NH+]2CCC(c3ccccc3)CC2)cc1OC ZINC000008694229 569470062 /nfs/dbraw/zinc/47/00/62/569470062.db2.gz UPGSDCKPZIEJFC-HSZRJFAPSA-N 1 2 435.572 4.414 50 0 IIAALO COc1ccc(OC)c([C@H]2CCC[N@@H+]2CC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1 ZINC000008748563 569473226 /nfs/dbraw/zinc/47/32/26/569473226.db2.gz IYHFMJARUKNTMH-JOCHJYFZSA-N 1 2 434.540 4.282 50 0 IIAALO COc1ccc(OC)c([C@H]2CCC[N@H+]2CC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1 ZINC000008748563 569473227 /nfs/dbraw/zinc/47/32/27/569473227.db2.gz IYHFMJARUKNTMH-JOCHJYFZSA-N 1 2 434.540 4.282 50 0 IIAALO Cc1ccc(N2C(=O)CS[C@]23c2ccccc2N(C[NH+]2CCCCC2)C3=O)cc1Cl ZINC000008854755 569479631 /nfs/dbraw/zinc/47/96/31/569479631.db2.gz AAHPGXIEGQZWOP-QHCPKHFHSA-N 1 2 441.984 4.371 50 0 IIAALO COc1ccc(C(=O)[C@@H](C)Sc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1 ZINC000008966356 569491779 /nfs/dbraw/zinc/49/17/79/569491779.db2.gz WEFSQMSUGISMGV-HUUCEWRRSA-N 1 2 428.533 4.401 50 0 IIAALO CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)N1CC[NH+](Cc2cc(OC)ccc2OC)CC1 ZINC000040161178 569495133 /nfs/dbraw/zinc/49/51/33/569495133.db2.gz CDGNFSDFIPZGQJ-UXHICEINSA-N 1 2 439.600 4.362 50 0 IIAALO O=S1(=O)C[C@H]2[C@@H](C1)[NH+]=C(SCc1ccc(Cl)cc1)N2Cc1ccccc1Cl ZINC000008991367 569495265 /nfs/dbraw/zinc/49/52/65/569495265.db2.gz AZNGDFUXTOVOKD-MSOLQXFVSA-N 1 2 441.405 4.264 50 0 IIAALO COc1ccccc1C[N@H+](C)CC(=O)Nc1ccc(C(=O)Nc2ccccc2OC)cc1 ZINC000009126117 569504836 /nfs/dbraw/zinc/50/48/36/569504836.db2.gz GTTINSSEVWPJML-UHFFFAOYSA-N 1 2 433.508 4.027 50 0 IIAALO COc1ccccc1C[N@@H+](C)CC(=O)Nc1ccc(C(=O)Nc2ccccc2OC)cc1 ZINC000009126117 569504837 /nfs/dbraw/zinc/50/48/37/569504837.db2.gz GTTINSSEVWPJML-UHFFFAOYSA-N 1 2 433.508 4.027 50 0 IIAALO C[C@@H](NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009219715 569512498 /nfs/dbraw/zinc/51/24/98/569512498.db2.gz MDFWNBBAZKKJMD-XLIONFOSSA-N 1 2 436.943 4.255 50 0 IIAALO CC[C@@H](c1nnc(S[C@H](C)C(=O)N2CCc3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000009365043 569526109 /nfs/dbraw/zinc/52/61/09/569526109.db2.gz ILVUPKHXXPGXSC-NQIIRXRSSA-N 1 2 449.624 4.409 50 0 IIAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)Nc1ccc(Br)cc1 ZINC000009517623 569543729 /nfs/dbraw/zinc/54/37/29/569543729.db2.gz KFISEOFJVFEQLB-UHFFFAOYSA-N 1 2 440.326 4.309 50 0 IIAALO COc1ccc(NC(=O)c2ccccc2NC(=O)C[N@H+](C)Cc2cccc(OC)c2)cc1 ZINC000009703650 569561374 /nfs/dbraw/zinc/56/13/74/569561374.db2.gz CYYPRPDSTVPDRW-UHFFFAOYSA-N 1 2 433.508 4.027 50 0 IIAALO COc1ccc(NC(=O)c2ccccc2NC(=O)C[N@@H+](C)Cc2cccc(OC)c2)cc1 ZINC000009703650 569561375 /nfs/dbraw/zinc/56/13/75/569561375.db2.gz CYYPRPDSTVPDRW-UHFFFAOYSA-N 1 2 433.508 4.027 50 0 IIAALO O=C(CCn1cc[nH+]c1)Nc1cccc(C(=O)Nc2ccc3oc(C(F)(F)F)nc3c2)c1 ZINC000195748509 569588189 /nfs/dbraw/zinc/58/81/89/569588189.db2.gz YFSHPUDNPVCKAD-UHFFFAOYSA-N 1 2 443.385 4.324 50 0 IIAALO Cc1sc2nc(SCC[NH+]3CCOCC3)n(-c3ccc(C)cc3C)c(=O)c2c1C ZINC000012811802 121311948 /nfs/dbraw/zinc/31/19/48/121311948.db2.gz WCWLQDHVRHTNRV-UHFFFAOYSA-N 1 2 429.611 4.105 50 0 IIAALO Clc1ccc(-n2ncc3c2nc[nH+]c3N2CCN(c3ccccc3Cl)CC2)cc1 ZINC000001250774 132241006 /nfs/dbraw/zinc/24/10/06/132241006.db2.gz WKLJIWJRYKFVOW-UHFFFAOYSA-N 1 2 425.323 4.449 50 0 IIAALO O=C(c1cc(-c2ccncc2)nc2ccc(Cl)cc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000002868118 132257847 /nfs/dbraw/zinc/25/78/47/132257847.db2.gz UOXBMRPNLFZRRG-UHFFFAOYSA-N 1 2 429.911 4.308 50 0 IIAALO COc1cc(OC)c(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)cc1Br ZINC000003879668 132268038 /nfs/dbraw/zinc/26/80/38/132268038.db2.gz QUBZKJLPUZQBPD-UHFFFAOYSA-N 1 2 425.754 4.442 50 0 IIAALO O=C(Cn1c2ccccc2[nH+]c1NCc1ccccc1)Nc1ccc(N2CCOCC2)cc1 ZINC000009348998 132314251 /nfs/dbraw/zinc/31/42/51/132314251.db2.gz ZHGPKRIZDILCOK-UHFFFAOYSA-N 1 2 441.535 4.124 50 0 IIAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cccc(C)c2)cn3C2CC2)CC1 ZINC000035240943 521696583 /nfs/dbraw/zinc/69/65/83/521696583.db2.gz TYCIJBSDMCOKGY-UHFFFAOYSA-N 1 2 448.542 4.178 50 0 IIAALO CC[C@@H](C)N1C(=O)[C@H](Cc2ccccc2)[NH2+]C12CCN(C(=O)c1ccccc1Cl)CC2 ZINC000036026451 522110572 /nfs/dbraw/zinc/11/05/72/522110572.db2.gz DHWGNGVMJNUUOF-GCJKJVERSA-N 1 2 439.987 4.114 50 0 IIAALO COc1cc(C[N@@H+]2CCc3nc(Nc4ccc(F)cc4F)ncc3C2)cc(OC)c1OC ZINC000021038598 522396761 /nfs/dbraw/zinc/39/67/61/522396761.db2.gz UMGOIRYFHGBCDE-UHFFFAOYSA-N 1 2 442.466 4.083 50 0 IIAALO COc1cc(C[N@H+]2CCc3nc(Nc4ccc(F)cc4F)ncc3C2)cc(OC)c1OC ZINC000021038598 522396768 /nfs/dbraw/zinc/39/67/68/522396768.db2.gz UMGOIRYFHGBCDE-UHFFFAOYSA-N 1 2 442.466 4.083 50 0 IIAALO CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(SCc2cn3ccccc3[nH+]2)cc1 ZINC000012519841 522513256 /nfs/dbraw/zinc/51/32/56/522513256.db2.gz PGPIVUJVDVDPIQ-UHFFFAOYSA-N 1 2 448.523 4.476 50 0 IIAALO COc1cc(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)c(OC)cc1Cl ZINC000012781901 522659122 /nfs/dbraw/zinc/65/91/22/522659122.db2.gz YJKCYTZWXINBKU-SFHVURJKSA-N 1 2 446.931 4.294 50 0 IIAALO COc1cc(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)c(OC)cc1Cl ZINC000012781901 522659133 /nfs/dbraw/zinc/65/91/33/522659133.db2.gz YJKCYTZWXINBKU-SFHVURJKSA-N 1 2 446.931 4.294 50 0 IIAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccccc1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036040792 523045895 /nfs/dbraw/zinc/04/58/95/523045895.db2.gz YSNFANWARQAMRM-QHCPKHFHSA-N 1 2 434.511 4.372 50 0 IIAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccccc1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036040792 523045906 /nfs/dbraw/zinc/04/59/06/523045906.db2.gz YSNFANWARQAMRM-QHCPKHFHSA-N 1 2 434.511 4.372 50 0 IIAALO COc1ccc(-c2nn(CN3CC[NH+](Cc4ccc(Cl)cc4)CC3)c(=S)o2)cc1 ZINC000022918057 523248287 /nfs/dbraw/zinc/24/82/87/523248287.db2.gz OSZLFMAZTIJRFA-UHFFFAOYSA-N 1 2 430.961 4.310 50 0 IIAALO CC[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2c(=O)[nH]c(=S)n(-c3ccc(OC)cc3)c2O)[NH2+]1 ZINC000012895503 523587565 /nfs/dbraw/zinc/58/75/65/523587565.db2.gz PKELPGGWOLFROF-ASSNKEHSSA-N 1 2 448.548 4.104 50 0 biogenic IIAALO COc1ccc(C)cc1S(=O)(=O)NC[C@@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1 ZINC000022767491 523849231 /nfs/dbraw/zinc/84/92/31/523849231.db2.gz GOVYVXJIQYVXHJ-NRFANRHFSA-N 1 2 442.606 4.143 50 0 IIAALO COc1ccc(C)cc1S(=O)(=O)NC[C@@H](c1ccsc1)[N@H+]1CCc2ccccc2C1 ZINC000022767491 523849235 /nfs/dbraw/zinc/84/92/35/523849235.db2.gz GOVYVXJIQYVXHJ-NRFANRHFSA-N 1 2 442.606 4.143 50 0 IIAALO CC[C@H](C)CN1C(=O)[C@H](CC(C)C)[NH2+]C12CCN(C(=S)Nc1ccccc1F)CC2 ZINC000036032775 523878523 /nfs/dbraw/zinc/87/85/23/523878523.db2.gz UBMXCRBZBMQDMQ-PXNSSMCTSA-N 1 2 434.625 4.207 50 0 IIAALO COc1ccc(C[NH+]2CCN([C@@H](C(=O)Nc3cccc(OC)c3)c3ccccc3)CC2)cc1 ZINC000022800301 524032874 /nfs/dbraw/zinc/03/28/74/524032874.db2.gz VKBSHQDGHLXQSG-AREMUKBSSA-N 1 2 445.563 4.201 50 0 IIAALO COc1ccc(C[N@@H+]2CCOc3ccc([C@@](C)(O)COc4ccccc4)cc3C2)c(OC)c1 ZINC000012245604 524035682 /nfs/dbraw/zinc/03/56/82/524035682.db2.gz BHMCQMNHJBDRBS-MHZLTWQESA-N 1 2 449.547 4.385 50 0 IIAALO COc1ccc(C[N@H+]2CCOc3ccc([C@@](C)(O)COc4ccccc4)cc3C2)c(OC)c1 ZINC000012245604 524035685 /nfs/dbraw/zinc/03/56/85/524035685.db2.gz BHMCQMNHJBDRBS-MHZLTWQESA-N 1 2 449.547 4.385 50 0 IIAALO C[C@H]1CCC[N@H+](Cc2csc(NC(=O)c3cccc(I)c3)n2)C1 ZINC000012796233 524098152 /nfs/dbraw/zinc/09/81/52/524098152.db2.gz DWOUBJJZRBRVEA-LBPRGKRZSA-N 1 2 441.338 4.232 50 0 IIAALO C[C@H]1CCC[N@@H+](Cc2csc(NC(=O)c3cccc(I)c3)n2)C1 ZINC000012796233 524098158 /nfs/dbraw/zinc/09/81/58/524098158.db2.gz DWOUBJJZRBRVEA-LBPRGKRZSA-N 1 2 441.338 4.232 50 0 IIAALO Cc1cccc(C)c1OCc1cc(C(=O)N2CCC[N@H+](Cc3ccccc3F)CC2)no1 ZINC000012613350 524321069 /nfs/dbraw/zinc/32/10/69/524321069.db2.gz WDCGIGCGNGMEGS-UHFFFAOYSA-N 1 2 437.515 4.358 50 0 IIAALO Cc1cccc(C)c1OCc1cc(C(=O)N2CCC[N@@H+](Cc3ccccc3F)CC2)no1 ZINC000012613350 524321076 /nfs/dbraw/zinc/32/10/76/524321076.db2.gz WDCGIGCGNGMEGS-UHFFFAOYSA-N 1 2 437.515 4.358 50 0 IIAALO Cc1cc(F)ccc1S(=O)(=O)NC[C@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1 ZINC000022767525 524999599 /nfs/dbraw/zinc/99/95/99/524999599.db2.gz SUELGAONEDRMBC-OAQYLSRUSA-N 1 2 430.570 4.274 50 0 IIAALO Cc1cc(F)ccc1S(=O)(=O)NC[C@H](c1ccsc1)[N@H+]1CCc2ccccc2C1 ZINC000022767525 524999609 /nfs/dbraw/zinc/99/96/09/524999609.db2.gz SUELGAONEDRMBC-OAQYLSRUSA-N 1 2 430.570 4.274 50 0 IIAALO C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OC(=O)CC[NH+]5CCOCC5)CC[C@@]43C)[C@@H]1CCC2=O ZINC000020610959 525353582 /nfs/dbraw/zinc/35/35/82/525353582.db2.gz KAKVHSSQEBAXOC-NTZZUUETSA-N 1 2 431.617 4.232 50 0 biogenic IIAALO C[C@@H]1S[C@@]2(c3ccccc3N(C[NH+]3CCCCC3)C2=O)N(c2cccc(Cl)c2)C1=O ZINC000012416925 525624670 /nfs/dbraw/zinc/62/46/70/525624670.db2.gz FWCUDIPRIOFEOS-QMHKHESXSA-N 1 2 441.984 4.451 50 0 IIAALO Cc1ccsc1C(=O)N1CCC(Oc2cccc(C[N@H+](C)Cc3ccon3)c2)CC1 ZINC000012097850 525817733 /nfs/dbraw/zinc/81/77/33/525817733.db2.gz BTJCGKBNAXXNGA-UHFFFAOYSA-N 1 2 425.554 4.360 50 0 IIAALO Cc1ccsc1C(=O)N1CCC(Oc2cccc(C[N@@H+](C)Cc3ccon3)c2)CC1 ZINC000012097850 525817741 /nfs/dbraw/zinc/81/77/41/525817741.db2.gz BTJCGKBNAXXNGA-UHFFFAOYSA-N 1 2 425.554 4.360 50 0 IIAALO O=C(CCSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)Nc1cccc(F)c1 ZINC000012741769 526545566 /nfs/dbraw/zinc/54/55/66/526545566.db2.gz QQQIOSYASQMNDQ-UHFFFAOYSA-N 1 2 425.533 4.123 50 0 IIAALO c1nn(-c2ccccc2)cc1C[NH+]1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 ZINC000012299333 526617996 /nfs/dbraw/zinc/61/79/96/526617996.db2.gz SBZMSJZFSVVHRL-UHFFFAOYSA-N 1 2 436.563 4.140 50 0 IIAALO c1sc2ncnc(N3CC[NH+](Cc4cn5ccccc5n4)CC3)c2c1-c1ccccc1 ZINC000012550719 526635476 /nfs/dbraw/zinc/63/54/76/526635476.db2.gz YUNCROJJQVRNJW-UHFFFAOYSA-N 1 2 426.549 4.328 50 0 IIAALO Cc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(Cc2ccccc2F)c(C)[nH+]1 ZINC000035887573 526728817 /nfs/dbraw/zinc/72/88/17/526728817.db2.gz IYLOPXWUJBACSW-UHFFFAOYSA-N 1 2 438.934 4.439 50 0 IIAALO O=C(N[C@@H]1CCCc2ccccc21)C1CC[NH+](Cc2noc(-c3ccc(F)cc3)n2)CC1 ZINC000021724362 526914857 /nfs/dbraw/zinc/91/48/57/526914857.db2.gz VTUZJHUNMAHUCH-JOCHJYFZSA-N 1 2 434.515 4.282 50 0 IIAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)Nc1nc2ccccc2s1 ZINC000012140407 527073197 /nfs/dbraw/zinc/07/31/97/527073197.db2.gz HSBCBFVUVUBRAE-UHFFFAOYSA-N 1 2 436.497 4.295 50 0 IIAALO O=C(Nc1ccc(F)c(F)c1)[C@H]1CC12CCN(C(=O)c1ccc(-n3cc[nH+]c3)cc1)CC2 ZINC000012245413 527195920 /nfs/dbraw/zinc/19/59/20/527195920.db2.gz ZVEBBVHFWCHDQH-LJQANCHMSA-N 1 2 436.462 4.032 50 0 IIAALO Nc1c2cc3c(nc2sc1C(=O)NCc1ccccc1)CC[N@@H+](Cc1ccccc1)C3 ZINC000020289843 527437555 /nfs/dbraw/zinc/43/75/55/527437555.db2.gz VNZMDYPTXUWIJJ-UHFFFAOYSA-N 1 2 428.561 4.367 50 0 IIAALO Nc1c2cc3c(nc2sc1C(=O)NCc1ccccc1)CC[N@H+](Cc1ccccc1)C3 ZINC000020289843 527437560 /nfs/dbraw/zinc/43/75/60/527437560.db2.gz VNZMDYPTXUWIJJ-UHFFFAOYSA-N 1 2 428.561 4.367 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)COc1cccc2c1OC(C)(C)C2)c1ccc(Cl)cc1 ZINC000012547580 527452591 /nfs/dbraw/zinc/45/25/91/527452591.db2.gz FGQVPTUSURTJJB-FQEVSTJZSA-N 1 2 425.916 4.072 50 0 IIAALO O=c1c2ccccc2nc(SCc2ccccc2Cl)n1CCC[NH+]1CCOCC1 ZINC000022385018 527466596 /nfs/dbraw/zinc/46/65/96/527466596.db2.gz CADZXZYKRRALHX-UHFFFAOYSA-N 1 2 429.973 4.065 50 0 IIAALO O=C(OC[C@H]1CO[C@](Cn2cc[nH+]c2)(c2ccc(Cl)cc2Cl)O1)c1ccccc1 ZINC000000638711 555517517 /nfs/dbraw/zinc/51/75/17/555517517.db2.gz OYTQFYBMBBVDPN-UWJYYQICSA-N 1 2 433.291 4.315 50 0 IIAALO CCCCn1c2ccccc2[nH+]c1N1CCC[C@H](C(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000034910066 555923024 /nfs/dbraw/zinc/92/30/24/555923024.db2.gz WSRBBPAVKBBZSD-IBGZPJMESA-N 1 2 434.540 4.098 50 0 IIAALO COc1ccc(OC)c2sc(N(CCCn3cc[nH+]c3)C(=O)c3ccc(F)cc3)nc21 ZINC000010584541 556115114 /nfs/dbraw/zinc/11/51/14/556115114.db2.gz AUSVLKIFIVZGAF-UHFFFAOYSA-N 1 2 440.500 4.386 50 0 IIAALO O=C(C[NH+]1CCC(CN2C(=O)c3cccc4cccc(c43)C2=O)CC1)c1ccc(F)cc1 ZINC000009434035 556291606 /nfs/dbraw/zinc/29/16/06/556291606.db2.gz DFWAFEFBLLXZHX-UHFFFAOYSA-N 1 2 430.479 4.170 50 0 IIAALO O=C(c1ccc(C2SCCCS2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000032736173 556306064 /nfs/dbraw/zinc/30/60/64/556306064.db2.gz RVHCLJDPOILXLT-UHFFFAOYSA-N 1 2 442.606 4.242 50 0 IIAALO COc1cccc([C@@H]2CCCC[N@@H+]2Cc2nc(-c3ccc(OC)c(OC)c3OC)no2)c1 ZINC000011878574 556371351 /nfs/dbraw/zinc/37/13/51/556371351.db2.gz LTYVTWHDBJYBDF-IBGZPJMESA-N 1 2 439.512 4.498 50 0 IIAALO COc1cccc([C@@H]2CCCC[N@H+]2Cc2nc(-c3ccc(OC)c(OC)c3OC)no2)c1 ZINC000011878574 556371352 /nfs/dbraw/zinc/37/13/52/556371352.db2.gz LTYVTWHDBJYBDF-IBGZPJMESA-N 1 2 439.512 4.498 50 0 IIAALO CCOc1ccc([C@H](CNc2ncnc3sc(C)c(C)c32)[NH+]2CCOCC2)cc1OC ZINC000014251371 556408966 /nfs/dbraw/zinc/40/89/66/556408966.db2.gz ZTKWSYSANFVRFR-SFHVURJKSA-N 1 2 442.585 4.201 50 0 IIAALO Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N[C@@H](c1[nH+]ccn1C)c1ccccc1 ZINC000029068869 556466247 /nfs/dbraw/zinc/46/62/47/556466247.db2.gz GPBGXFIBKABAFE-HSZRJFAPSA-N 1 2 430.556 4.201 50 0 IIAALO COc1cccc(NC(=O)C[N@H+](C)[C@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)c1 ZINC000013114870 556467623 /nfs/dbraw/zinc/46/76/23/556467623.db2.gz PTQBYEDGNXGMCF-UONOGXRCSA-N 1 2 438.355 4.138 50 0 IIAALO COc1cccc(NC(=O)C[N@@H+](C)[C@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)c1 ZINC000013114870 556467627 /nfs/dbraw/zinc/46/76/27/556467627.db2.gz PTQBYEDGNXGMCF-UONOGXRCSA-N 1 2 438.355 4.138 50 0 IIAALO O=C(C[N@@H+]1CCCC[C@@H]1c1nc2ccccc2s1)Nc1ccc(N2CCOCC2)cc1 ZINC000029203658 556469845 /nfs/dbraw/zinc/46/98/45/556469845.db2.gz OANMYRICIHNOIJ-OAQYLSRUSA-N 1 2 436.581 4.299 50 0 IIAALO O=C(C[N@H+]1CCCC[C@@H]1c1nc2ccccc2s1)Nc1ccc(N2CCOCC2)cc1 ZINC000029203658 556469848 /nfs/dbraw/zinc/46/98/48/556469848.db2.gz OANMYRICIHNOIJ-OAQYLSRUSA-N 1 2 436.581 4.299 50 0 IIAALO COc1ccc(NC(=O)c2ccccc2NC(=O)C[N@@H+]2CCC[C@H]2c2cccn2C)cc1 ZINC000013128037 556477167 /nfs/dbraw/zinc/47/71/67/556477167.db2.gz XDSYHFXTYXXCQK-QHCPKHFHSA-N 1 2 432.524 4.062 50 0 IIAALO COc1ccc(NC(=O)c2ccccc2NC(=O)C[N@H+]2CCC[C@H]2c2cccn2C)cc1 ZINC000013128037 556477170 /nfs/dbraw/zinc/47/71/70/556477170.db2.gz XDSYHFXTYXXCQK-QHCPKHFHSA-N 1 2 432.524 4.062 50 0 IIAALO O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)Nc1cc(C2CC2)nn1-c1ccccc1 ZINC000029977217 556487852 /nfs/dbraw/zinc/48/78/52/556487852.db2.gz BYHFIVRXERXJJM-UHFFFAOYSA-N 1 2 443.551 4.039 50 0 IIAALO Cc1nc(CN(C(=O)[C@@H]2C[N@H+](Cc3ccccc3)CCO2)c2ccc(F)cc2)cs1 ZINC000072294635 556514718 /nfs/dbraw/zinc/51/47/18/556514718.db2.gz TYOCYMFPJDKVCJ-QFIPXVFZSA-N 1 2 425.529 4.025 50 0 IIAALO Cc1nc(CN(C(=O)[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)c2ccc(F)cc2)cs1 ZINC000072294635 556514719 /nfs/dbraw/zinc/51/47/19/556514719.db2.gz TYOCYMFPJDKVCJ-QFIPXVFZSA-N 1 2 425.529 4.025 50 0 IIAALO O=C(Cc1csc(-c2cccc(Cl)c2)n1)NC[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000030937057 556515252 /nfs/dbraw/zinc/51/52/52/556515252.db2.gz JVGHTEWEXNUOAE-SFHVURJKSA-N 1 2 448.013 4.257 50 0 IIAALO Cc1c(O)ccc2c(C[NH+]3CCN(Cc4cccc(C(F)(F)F)c4)CC3)cc(=O)oc12 ZINC000032718934 556518368 /nfs/dbraw/zinc/51/83/68/556518368.db2.gz ZCJLBMADNMCHRB-UHFFFAOYSA-N 1 2 432.442 4.144 50 0 IIAALO Cc1c(O)ccc2c(CN3CC[NH+](Cc4cccc(C(F)(F)F)c4)CC3)cc(=O)oc12 ZINC000032718934 556518369 /nfs/dbraw/zinc/51/83/69/556518369.db2.gz ZCJLBMADNMCHRB-UHFFFAOYSA-N 1 2 432.442 4.144 50 0 IIAALO Cc1cc(OC[C@H](O)C[NH+]2CCN(C(=O)c3cccs3)CC2)c(C(C)C)cc1Cl ZINC000032721126 556528754 /nfs/dbraw/zinc/52/87/54/556528754.db2.gz BIIZBFXASMUDAH-QGZVFWFLSA-N 1 2 437.005 4.031 50 0 IIAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccs2)[C@@H](c2ccc(F)cc2)C[N@@H+]1C ZINC000013627081 556537658 /nfs/dbraw/zinc/53/76/58/556537658.db2.gz CAJXGAXDSCKSON-QATBIIFWSA-N 1 2 436.508 4.272 50 0 IIAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccs2)[C@@H](c2ccc(F)cc2)C[N@H+]1C ZINC000013627081 556537660 /nfs/dbraw/zinc/53/76/60/556537660.db2.gz CAJXGAXDSCKSON-QATBIIFWSA-N 1 2 436.508 4.272 50 0 IIAALO Clc1ccc(-c2nnc(CN(CC[NH+]3CCOCC3)c3ccccc3)o2)c(Cl)c1 ZINC000072308426 556565011 /nfs/dbraw/zinc/56/50/11/556565011.db2.gz NPWPQZMDROEYQM-UHFFFAOYSA-N 1 2 433.339 4.382 50 0 IIAALO O=C(Nc1nc(-c2ccc(F)cc2)cs1)[C@@H](c1ccccc1)[NH+]1CCC(CO)CC1 ZINC000072309112 556569355 /nfs/dbraw/zinc/56/93/55/556569355.db2.gz RZLBEJACNSZDRV-OAQYLSRUSA-N 1 2 425.529 4.333 50 0 IIAALO CCOC(=O)c1c(-c2ccco2)csc1NC(=S)N1CCN(c2cccc[nH+]2)CC1 ZINC000036646104 556599617 /nfs/dbraw/zinc/59/96/17/556599617.db2.gz YDVHEVZDNACLNC-UHFFFAOYSA-N 1 2 442.566 4.099 50 0 IIAALO Cc1ccccc1Nc1nc(N)nc(C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n1 ZINC000016678024 556622889 /nfs/dbraw/zinc/62/28/89/556622889.db2.gz BUTNZUUWLJVFFU-LJQANCHMSA-N 1 2 432.528 4.004 50 0 IIAALO Cc1ccccc1Nc1nc(N)nc(C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n1 ZINC000016678024 556622890 /nfs/dbraw/zinc/62/28/90/556622890.db2.gz BUTNZUUWLJVFFU-LJQANCHMSA-N 1 2 432.528 4.004 50 0 IIAALO Cc1cccc(C[NH+]2CCN(C(=O)c3nc(NCc4ccccc4)ncc3Cl)CC2)c1 ZINC000032933170 556676363 /nfs/dbraw/zinc/67/63/63/556676363.db2.gz LJGBRUHARKVXBJ-UHFFFAOYSA-N 1 2 435.959 4.009 50 0 IIAALO O=c1nc(C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)[nH]c2scc(-c3ccco3)c21 ZINC000058171267 556768207 /nfs/dbraw/zinc/76/82/07/556768207.db2.gz UBYKTDJVHBDIGJ-MRXNPFEDSA-N 1 2 435.505 4.353 50 0 IIAALO O=c1nc(C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)[nH]c2scc(-c3ccco3)c21 ZINC000058171267 556768211 /nfs/dbraw/zinc/76/82/11/556768211.db2.gz UBYKTDJVHBDIGJ-MRXNPFEDSA-N 1 2 435.505 4.353 50 0 IIAALO O=C(C[NH+]1CCN(c2ccc(O)cc2)CC1)Nc1ccccc1SCc1ccccc1 ZINC000058171317 556768237 /nfs/dbraw/zinc/76/82/37/556768237.db2.gz ADVZLBVCHAUZHO-UHFFFAOYSA-N 1 2 433.577 4.445 50 0 IIAALO Cc1onc(-c2ccc(F)cc2)c1C(=O)NCc1cn2cc(Br)ccc2[nH+]1 ZINC000058391753 556784857 /nfs/dbraw/zinc/78/48/57/556784857.db2.gz KRIFKBNZKQVRNF-UHFFFAOYSA-N 1 2 429.249 4.129 50 0 IIAALO O=C(NCc1cccnc1)c1ccc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2c1 ZINC000065002202 556830737 /nfs/dbraw/zinc/83/07/37/556830737.db2.gz HUYQJGFNJQQPKT-UHFFFAOYSA-N 1 2 441.510 4.026 50 0 IIAALO CC(=O)c1ccc(C(=O)N(CCC[NH+]2CCOCC2)c2nc3ccc(F)cc3s2)cc1 ZINC000022997698 556838574 /nfs/dbraw/zinc/83/85/74/556838574.db2.gz UVPQJBPMFSJRED-UHFFFAOYSA-N 1 2 441.528 4.007 50 0 IIAALO Cc1cc2nc(N(CCC[NH+]3CCOCC3)C(=O)COc3ccccc3)sc2cc1C ZINC000022997971 556838815 /nfs/dbraw/zinc/83/88/15/556838815.db2.gz SVKFZCNLDVTQMT-UHFFFAOYSA-N 1 2 439.581 4.047 50 0 IIAALO Cc1cccc2sc(N(CCC[NH+]3CCOCC3)C(=O)/C=C/c3cccs3)nc21 ZINC000022997322 556839072 /nfs/dbraw/zinc/83/90/72/556839072.db2.gz RBWORZGTVXPPOJ-CMDGGOBGSA-N 1 2 427.595 4.435 50 0 IIAALO Cc1cccc2sc(N(CCC[NH+]3CCOCC3)C(=O)Cc3ccc(F)cc3)nc21 ZINC000022997352 556839507 /nfs/dbraw/zinc/83/95/07/556839507.db2.gz IPMJAXHUGCYJOA-UHFFFAOYSA-N 1 2 427.545 4.042 50 0 IIAALO Cc1ccccc1CCNC(=O)[C@H]1CCCN(c2[nH]c3ccc(Br)cc3[nH+]2)C1 ZINC000033071351 556851915 /nfs/dbraw/zinc/85/19/15/556851915.db2.gz AHYXYOKJIIBBDU-KRWDZBQOSA-N 1 2 441.373 4.209 50 0 IIAALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)Nc4ccc(C(C)C)cc4)CC3)c2c1 ZINC000033088016 556855740 /nfs/dbraw/zinc/85/57/40/556855740.db2.gz SCWJYMOPLWVWCD-UHFFFAOYSA-N 1 2 447.579 4.235 50 0 IIAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(Cc4c(F)cccc4Cl)CC3)c2c1 ZINC000033087997 556855808 /nfs/dbraw/zinc/85/58/08/556855808.db2.gz CWZOOWICTHFGHZ-UHFFFAOYSA-N 1 2 430.907 4.302 50 0 IIAALO COc1cc(C[NH+]2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc(OC)c1OC ZINC000019789345 556914634 /nfs/dbraw/zinc/91/46/34/556914634.db2.gz HIZXBECURMQHTA-UHFFFAOYSA-N 1 2 446.547 4.337 50 0 IIAALO CC(C)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000019882233 556937325 /nfs/dbraw/zinc/93/73/25/556937325.db2.gz BFMGNVKBDJWHAI-DEOSSOPVSA-N 1 2 446.547 4.184 50 0 IIAALO CC(C)(C)c1ccc(C(=O)N2CC[NH+](Cc3cc4cccc5c4n(c3=O)CCC5)CC2)cc1 ZINC000019925371 556944612 /nfs/dbraw/zinc/94/46/12/556944612.db2.gz CQJIENIOXATOSG-UHFFFAOYSA-N 1 2 443.591 4.203 50 0 IIAALO Cc1nnc2n1c1sc3c(c1c(=O)n2-c1ccc(C)cc1)CC[N@@H+](Cc1ccccc1)C3 ZINC000019973758 556956469 /nfs/dbraw/zinc/95/64/69/556956469.db2.gz YTSBBTZDWKDDML-UHFFFAOYSA-N 1 2 441.560 4.270 50 0 IIAALO Cc1nnc2n1c1sc3c(c1c(=O)n2-c1ccc(C)cc1)CC[N@H+](Cc1ccccc1)C3 ZINC000019973758 556956473 /nfs/dbraw/zinc/95/64/73/556956473.db2.gz YTSBBTZDWKDDML-UHFFFAOYSA-N 1 2 441.560 4.270 50 0 IIAALO CC(C)(CNC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc21)[NH+]1CCOCC1 ZINC000023078400 556995965 /nfs/dbraw/zinc/99/59/65/556995965.db2.gz QUTRGHGLWLFLHJ-UHFFFAOYSA-N 1 2 429.973 4.457 50 0 IIAALO Cc1nc2n(n1)C(=O)C([C@H](c1ccc(C)cc1)[NH+]1CCN(c3ccc(F)cc3)CC1)S2 ZINC000023156902 557032020 /nfs/dbraw/zinc/03/20/20/557032020.db2.gz PUIXVPOFMZWOCB-FQEVSTJZSA-N 1 2 437.544 4.164 50 0 IIAALO CCOC(=O)[C@H](C)[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)[C@@H](C)CC ZINC000004752041 557076727 /nfs/dbraw/zinc/07/67/27/557076727.db2.gz MEDXIJAZHCJOLO-FPOVZHCZSA-N 1 2 428.573 4.211 50 0 IIAALO CCOC(=O)[C@H](C)[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)[C@@H](C)CC ZINC000004752041 557076730 /nfs/dbraw/zinc/07/67/30/557076730.db2.gz MEDXIJAZHCJOLO-FPOVZHCZSA-N 1 2 428.573 4.211 50 0 IIAALO C[N@@H+](Cc1cn(-c2ccccc2)nc1-c1ccccc1)CN1C(=O)CC2(CCCC2)C1=O ZINC000023245566 557077615 /nfs/dbraw/zinc/07/76/15/557077615.db2.gz OEBYDKPOBXKWMK-UHFFFAOYSA-N 1 2 428.536 4.248 50 0 IIAALO C[N@H+](Cc1cn(-c2ccccc2)nc1-c1ccccc1)CN1C(=O)CC2(CCCC2)C1=O ZINC000023245566 557077620 /nfs/dbraw/zinc/07/76/20/557077620.db2.gz OEBYDKPOBXKWMK-UHFFFAOYSA-N 1 2 428.536 4.248 50 0 IIAALO O=C(CSc1ncnc2sc3c(c21)CCCC3)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023909296 557125466 /nfs/dbraw/zinc/12/54/66/557125466.db2.gz CGGZOMHDZFQUOU-UHFFFAOYSA-N 1 2 438.622 4.007 50 0 IIAALO O=S(=O)(N[C@H]1CCN(c2cccc[nH+]2)C1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1 ZINC000206829849 557163091 /nfs/dbraw/zinc/16/30/91/557163091.db2.gz QRXVGZCSAWHADZ-IBGZPJMESA-N 1 2 447.482 4.325 50 0 IIAALO COc1ccc(C(=O)C2CC[NH+](CC(=O)NCC3(c4ccccc4)CCCC3)CC2)cc1 ZINC000025061732 557193159 /nfs/dbraw/zinc/19/31/59/557193159.db2.gz LDZLVGOHWNQUHT-UHFFFAOYSA-N 1 2 434.580 4.218 50 0 IIAALO CCOc1ccccc1-c1noc(C[NH+]2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)n1 ZINC000025152592 557197132 /nfs/dbraw/zinc/19/71/32/557197132.db2.gz UPWMLLGYDHFGMB-UHFFFAOYSA-N 1 2 449.507 4.001 50 0 IIAALO CNC(=O)c1ccc(C[N@H+](Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)C2CC2)cc1 ZINC000025196475 557199791 /nfs/dbraw/zinc/19/97/91/557199791.db2.gz HQIKQHKDNRSCAR-UHFFFAOYSA-N 1 2 430.430 4.280 50 0 IIAALO CNC(=O)c1ccc(C[N@@H+](Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)C2CC2)cc1 ZINC000025196475 557199794 /nfs/dbraw/zinc/19/97/94/557199794.db2.gz HQIKQHKDNRSCAR-UHFFFAOYSA-N 1 2 430.430 4.280 50 0 IIAALO COc1cc(NC(=O)c2ccc(OCc3cn4cccc(C)c4[nH+]3)cc2)cc(OC)c1OC ZINC000011596842 557206842 /nfs/dbraw/zinc/20/68/42/557206842.db2.gz PZEHSESQDJTNFB-UHFFFAOYSA-N 1 2 447.491 4.500 50 0 IIAALO Cc1ccc(-c2csc(NC(=O)C[N@@H+](C)Cc3ccccc3N3CCOCC3)n2)cc1 ZINC000027372831 557261295 /nfs/dbraw/zinc/26/12/95/557261295.db2.gz RKOCMFSTGMEWQD-UHFFFAOYSA-N 1 2 436.581 4.026 50 0 IIAALO Cc1ccc(-c2csc(NC(=O)C[N@H+](C)Cc3ccccc3N3CCOCC3)n2)cc1 ZINC000027372831 557261297 /nfs/dbraw/zinc/26/12/97/557261297.db2.gz RKOCMFSTGMEWQD-UHFFFAOYSA-N 1 2 436.581 4.026 50 0 IIAALO CC(=O)Nc1ccc(/C=C/C(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000032899568 557317136 /nfs/dbraw/zinc/31/71/36/557317136.db2.gz YMEVVXOQPUUAOG-FMIVXFBMSA-N 1 2 432.549 4.312 50 0 IIAALO CC(=O)Nc1ccc(/C=C/C(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000032899568 557317138 /nfs/dbraw/zinc/31/71/38/557317138.db2.gz YMEVVXOQPUUAOG-FMIVXFBMSA-N 1 2 432.549 4.312 50 0 IIAALO CC(C)(C)c1csc(-c2csc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)c2)n1 ZINC000033297790 557330732 /nfs/dbraw/zinc/33/07/32/557330732.db2.gz WYBIMQTXFSHAKV-UHFFFAOYSA-N 1 2 448.639 4.075 50 0 IIAALO CCCOc1ccc(C[N@H+](CCC)CC(=O)N[C@H](Cc2ccccc2)C(C)=O)cc1OC ZINC000023707592 557371781 /nfs/dbraw/zinc/37/17/81/557371781.db2.gz GYVKNSFLEVQGJJ-HSZRJFAPSA-N 1 2 440.584 4.013 50 0 IIAALO CCCOc1ccc(C[N@@H+](CCC)CC(=O)N[C@H](Cc2ccccc2)C(C)=O)cc1OC ZINC000023707592 557371784 /nfs/dbraw/zinc/37/17/84/557371784.db2.gz GYVKNSFLEVQGJJ-HSZRJFAPSA-N 1 2 440.584 4.013 50 0 IIAALO CC[C@@H](C)[C@H]1[NH2+]C2(CCN(C(=S)Nc3ccccc3F)CC2)N(C[C@@H](C)CC)C1=O ZINC000104949816 557467345 /nfs/dbraw/zinc/46/73/45/557467345.db2.gz HZRBDPXXRGVNCU-SQGPQFPESA-N 1 2 434.625 4.207 50 0 IIAALO C[C@@H](C[N@@H+]1CCO[C@@H](c2nccs2)C1)C(=O)c1ccccc1NC(=O)OC(C)(C)C ZINC000240465887 557845555 /nfs/dbraw/zinc/84/55/55/557845555.db2.gz GBCXJLBAJTWJGL-MAUKXSAKSA-N 1 2 431.558 4.382 50 0 IIAALO C[C@@H](C[N@H+]1CCO[C@@H](c2nccs2)C1)C(=O)c1ccccc1NC(=O)OC(C)(C)C ZINC000240465887 557845556 /nfs/dbraw/zinc/84/55/56/557845556.db2.gz GBCXJLBAJTWJGL-MAUKXSAKSA-N 1 2 431.558 4.382 50 0 IIAALO O[C@H](COc1ccc2c(c1)CCC2)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000001153402 568663297 /nfs/dbraw/zinc/66/32/97/568663297.db2.gz ZPOCRGWTEAMRMZ-MHZLTWQESA-N 1 2 442.603 4.322 50 0 IIAALO c1ccn2c(c1)[nH+]c(-c1ccc(N3CCOCC3)cc1)c2Nc1ccc2c(c1)OCCO2 ZINC000004126295 568780921 /nfs/dbraw/zinc/78/09/21/568780921.db2.gz KNLLSINIIKRXKQ-UHFFFAOYSA-N 1 2 428.492 4.353 50 0 IIAALO CC1CC[NH+](c2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)[C@H](C)CS4)cc2)CC1 ZINC000015731210 568814618 /nfs/dbraw/zinc/81/46/18/568814618.db2.gz NPWVBXQAOLOALE-MRXNPFEDSA-N 1 2 445.610 4.404 50 0 IIAALO O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000053517373 568876465 /nfs/dbraw/zinc/87/64/65/568876465.db2.gz WHVZHYBQARIWIF-XMMPIXPASA-N 1 2 444.510 4.486 50 0 IIAALO C[C@@H](C(=O)Nc1ccccc1-c1cn2c([nH+]1)CCCC2)n1nc(-c2ccccc2)ccc1=O ZINC000575620825 568882986 /nfs/dbraw/zinc/88/29/86/568882986.db2.gz SYSUXDJMVGKQAY-SFHVURJKSA-N 1 2 439.519 4.310 50 0 IIAALO O=C(c1ccc(Cn2cc[nH+]c2)cc1)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1 ZINC000090607517 568889877 /nfs/dbraw/zinc/88/98/77/568889877.db2.gz RCOJGJLIVUEXGI-UHFFFAOYSA-N 1 2 430.430 4.029 50 0 IIAALO Cc1ccc(C)c(S(=O)(=O)NCCn2c3ccccc3[nH+]c2CCc2ccccc2)c1 ZINC000064888166 568979331 /nfs/dbraw/zinc/97/93/31/568979331.db2.gz IYLVLGMJKMAPNM-UHFFFAOYSA-N 1 2 433.577 4.417 50 0 IIAALO CC[C@H](C)NC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000036252122 568983987 /nfs/dbraw/zinc/98/39/87/568983987.db2.gz OZBNJFSFKBWMHM-MGPUTAFESA-N 1 2 440.415 4.225 50 0 IIAALO CC[C@@H](C)NC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000036252100 568984007 /nfs/dbraw/zinc/98/40/07/568984007.db2.gz LXMAXJYZVXHGIU-FOIQADDNSA-N 1 2 440.415 4.225 50 0 IIAALO CC(C)CNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000036251447 568984596 /nfs/dbraw/zinc/98/45/96/568984596.db2.gz XZCPDKFJQPZQCJ-QHCPKHFHSA-N 1 2 427.633 4.073 50 0 IIAALO COc1ccc2c(c1)N(C(=O)C[NH+]1CCN(c3ccccc3OC)CC1)C(C)(C)C=C2C ZINC000169681435 568992128 /nfs/dbraw/zinc/99/21/28/568992128.db2.gz CSGDMEKKEVJHHB-UHFFFAOYSA-N 1 2 435.568 4.055 50 0 IIAALO Cc1ccc(N2CC[NH+](Cc3nc(-c4ccc(N5CCCCCC5)nc4)no3)CC2)cc1 ZINC000065216282 569117087 /nfs/dbraw/zinc/11/70/87/569117087.db2.gz BRWNUUAXGIZVBY-UHFFFAOYSA-N 1 2 432.572 4.143 50 0 IIAALO COc1ccc(C(=O)N2CCC[C@]3(C2)Nc2ccccc2NC3=[NH+]C(C)(C)C)c(OC)c1 ZINC000065260068 569125042 /nfs/dbraw/zinc/12/50/42/569125042.db2.gz TXMDWRYVRYCLDD-RUZDIDTESA-N 1 2 436.556 4.222 50 0 IIAALO O=C(c1ccc(Br)cc1)N1CC[NH+]=C1N1CCC(Cc2ccccc2)CC1 ZINC000065306492 569133247 /nfs/dbraw/zinc/13/32/47/569133247.db2.gz ISJKBEKJEATNNU-UHFFFAOYSA-N 1 2 426.358 4.216 50 0 IIAALO COc1ccc(-c2nnc(SCC[N@@H+]3CCO[C@@H](C)C3)n2CCc2ccccc2)cc1 ZINC000170605469 569143722 /nfs/dbraw/zinc/14/37/22/569143722.db2.gz YAWWQXHJEFTFAP-IBGZPJMESA-N 1 2 438.597 4.009 50 0 IIAALO COc1ccc(-c2nnc(SCC[N@H+]3CCO[C@@H](C)C3)n2CCc2ccccc2)cc1 ZINC000170605469 569143724 /nfs/dbraw/zinc/14/37/24/569143724.db2.gz YAWWQXHJEFTFAP-IBGZPJMESA-N 1 2 438.597 4.009 50 0 IIAALO CC(C)c1ccc(OCc2nnc(SCc3cn4cc(Cl)ccc4[nH+]3)n2N)cc1 ZINC000017190873 569175864 /nfs/dbraw/zinc/17/58/64/569175864.db2.gz OQHDBZWLHCXUGO-UHFFFAOYSA-N 1 2 428.949 4.288 50 0 IIAALO CC(C)c1ccccc1NC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1c1[nH+]ccn1C ZINC000253424201 569267117 /nfs/dbraw/zinc/26/71/17/569267117.db2.gz BSSLNKFWQPUULB-IBGZPJMESA-N 1 2 427.549 4.369 50 0 IIAALO Cn1c2cn(-c3ccc([NH+](C)C)cc3)c(-c3ccc(C(C)(C)C)cc3)c2c(=O)n(C)c1=O ZINC000002424631 569302300 /nfs/dbraw/zinc/30/23/00/569302300.db2.gz YLPSUBMHAJVNKS-UHFFFAOYSA-N 1 2 430.552 4.058 50 0 IIAALO O=S(=O)(Nc1ccc(-n2cc[nH+]c2)c(F)c1)c1cnc2onc(-c3ccccc3)c2c1 ZINC000328594614 569317707 /nfs/dbraw/zinc/31/77/07/569317707.db2.gz YZPSCNNBJVZAAP-UHFFFAOYSA-N 1 2 435.440 4.015 50 0 IIAALO CCc1cc(N2CCCC2)nc(SCc2cccc(C(=O)NCc3ccccn3)c2)[nH+]1 ZINC000096211034 569386628 /nfs/dbraw/zinc/38/66/28/569386628.db2.gz MFHARVDORPVPBA-UHFFFAOYSA-N 1 2 433.581 4.257 50 0 IIAALO Cc1ccc(Cc2c(C)[nH+]c(CC(C)C)nc2N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000096317318 569393296 /nfs/dbraw/zinc/39/32/96/569393296.db2.gz MKEVEVNEGHHRHU-UHFFFAOYSA-N 1 2 432.568 4.438 50 0 IIAALO CCCS(=O)(=O)N1CCN(c2nc([C@@H](C)CC)[nH+]c(C)c2Cc2ccc(C)cc2)CC1 ZINC000096317310 569393366 /nfs/dbraw/zinc/39/33/66/569393366.db2.gz RBGFJDWVMJLDJL-IBGZPJMESA-N 1 2 444.645 4.060 50 0 IIAALO C[C@@H](c1nnc(SCC(=O)Nc2cccc(F)c2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000002665009 569416514 /nfs/dbraw/zinc/41/65/14/569416514.db2.gz CJRPZGYEVOLVNR-ZDUSSCGKSA-N 1 2 433.940 4.413 50 0 IIAALO O=c1cc(C[NH+]2CCN(c3ccc(F)cc3)CC2)occ1OCc1c(F)cccc1Cl ZINC000056949968 569428480 /nfs/dbraw/zinc/42/84/80/569428480.db2.gz SGDRQTFXGDRNNN-UHFFFAOYSA-N 1 2 446.881 4.473 50 0 IIAALO C[C@H](Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cn1 ZINC000008723903 569471927 /nfs/dbraw/zinc/47/19/27/569471927.db2.gz KXVQIXMEHXGYMQ-HNNXBMFYSA-N 1 2 442.976 4.031 50 0 IIAALO O=C(C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1ccccc1C(=O)NC1CCCC1 ZINC000008778081 569475486 /nfs/dbraw/zinc/47/54/86/569475486.db2.gz ZDSUXRCGJIEDCN-IBGZPJMESA-N 1 2 441.597 4.040 50 0 IIAALO O=C(C[N@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1ccccc1C(=O)NC1CCCC1 ZINC000008778081 569475487 /nfs/dbraw/zinc/47/54/87/569475487.db2.gz ZDSUXRCGJIEDCN-IBGZPJMESA-N 1 2 441.597 4.040 50 0 IIAALO Cc1ccc(N2C[C@@H](C(=O)Nc3nc4c(s3)C[N@H+](Cc3ccccc3)CC4)CC2=O)cc1 ZINC000009224031 569513049 /nfs/dbraw/zinc/51/30/49/569513049.db2.gz CLJDQYIUSNLZLE-IBGZPJMESA-N 1 2 446.576 4.001 50 0 IIAALO Cc1ccc(N2C[C@@H](C(=O)Nc3nc4c(s3)C[N@@H+](Cc3ccccc3)CC4)CC2=O)cc1 ZINC000009224031 569513050 /nfs/dbraw/zinc/51/30/50/569513050.db2.gz CLJDQYIUSNLZLE-IBGZPJMESA-N 1 2 446.576 4.001 50 0 IIAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000009245092 569515212 /nfs/dbraw/zinc/51/52/12/569515212.db2.gz XPPXXIGPODRBGD-OAQYLSRUSA-N 1 2 432.524 4.036 50 0 IIAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000009245092 569515213 /nfs/dbraw/zinc/51/52/13/569515213.db2.gz XPPXXIGPODRBGD-OAQYLSRUSA-N 1 2 432.524 4.036 50 0 IIAALO Cn1c2ccccc2nc1SCC(=O)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000009349180 569524674 /nfs/dbraw/zinc/52/46/74/569524674.db2.gz XGDAYVFNBRNIEL-UHFFFAOYSA-N 1 2 449.605 4.319 50 0 IIAALO Cn1c2ccccc2nc1SCC(=O)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000009349180 569524675 /nfs/dbraw/zinc/52/46/75/569524675.db2.gz XGDAYVFNBRNIEL-UHFFFAOYSA-N 1 2 449.605 4.319 50 0 IIAALO C[C@@H](NC(=O)COc1ccc(C(=O)c2ccccc2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009378128 569527594 /nfs/dbraw/zinc/52/75/94/569527594.db2.gz GFXUONNVWVQSEY-LJQANCHMSA-N 1 2 425.488 4.360 50 0 IIAALO COc1cc2c(cc1OC)C[N@H+](CC(=O)N[C@H](c1cccs1)c1ccc(F)cc1)CC2 ZINC000009683707 569560413 /nfs/dbraw/zinc/56/04/13/569560413.db2.gz YWDRNKQJHKQMQD-DEOSSOPVSA-N 1 2 440.540 4.168 50 0 IIAALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)N[C@H](c1cccs1)c1ccc(F)cc1)CC2 ZINC000009683707 569560414 /nfs/dbraw/zinc/56/04/14/569560414.db2.gz YWDRNKQJHKQMQD-DEOSSOPVSA-N 1 2 440.540 4.168 50 0 IIAALO Cc1cccn2cc(CNc3cc(S(=O)(=O)N4CCCCC4)ccc3OC(C)C)[nH+]c12 ZINC000009969031 569575967 /nfs/dbraw/zinc/57/59/67/569575967.db2.gz QVAOJQNNSVURKC-UHFFFAOYSA-N 1 2 442.585 4.217 50 0 IIAALO CCOC(=O)c1sc(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1C ZINC000010128728 569577986 /nfs/dbraw/zinc/57/79/86/569577986.db2.gz MDUONLJFHJSJRT-QGZVFWFLSA-N 1 2 444.553 4.170 50 0 IIAALO CCOC(=O)c1sc(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1C ZINC000010128728 569577987 /nfs/dbraw/zinc/57/79/87/569577987.db2.gz MDUONLJFHJSJRT-QGZVFWFLSA-N 1 2 444.553 4.170 50 0 IIAALO COc1ccc([C@@H](NC(=O)CCc2ncc(-c3ccccc3F)o2)c2[nH+]ccn2C)cc1 ZINC000010322917 569580966 /nfs/dbraw/zinc/58/09/66/569580966.db2.gz BLHFNKUIJKJGFB-HSZRJFAPSA-N 1 2 434.471 4.061 50 0 IIAALO Cc1cc2nc(N(CCCn3cc[nH+]c3)C(=O)[C@@H]3COc4ccccc4O3)sc2c(C)c1 ZINC000010381593 569581665 /nfs/dbraw/zinc/58/16/65/569581665.db2.gz CCYGWLYVFOSJAC-NRFANRHFSA-N 1 2 448.548 4.373 50 0 IIAALO Clc1ccc(N2CCN(c3[nH+]cnc4c3cnn4-c3ccccc3)CC2)cc1Cl ZINC000001250887 132240972 /nfs/dbraw/zinc/24/09/72/132240972.db2.gz DSKROGDFKFHWEI-UHFFFAOYSA-N 1 2 425.323 4.449 50 0 IIAALO Cc1cc(N2CCN(c3ncccn3)CC2)[nH+]c2ccc(NC(=O)C3CCC(C)CC3)cc12 ZINC000003650178 132267159 /nfs/dbraw/zinc/26/71/59/132267159.db2.gz GDSJFNUFUQXAIP-UHFFFAOYSA-N 1 2 444.583 4.425 50 0 IIAALO CCc1cc(N2CCCC[C@H]2C)nc(SCc2cccc(C(=O)NCCOC)c2)[nH+]1 ZINC000006766284 132278682 /nfs/dbraw/zinc/27/86/82/132278682.db2.gz OCJUZBBXKSUOEA-QGZVFWFLSA-N 1 2 428.602 4.086 50 0 IIAALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1)Nc1ccc(N2CCOCC2)cc1 ZINC000009208339 132308657 /nfs/dbraw/zinc/30/86/57/132308657.db2.gz OWNBVODIITZNLY-VWLOTQADSA-N 1 2 433.577 4.171 50 0 IIAALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1ccccc1)Nc1ccc(N2CCOCC2)cc1 ZINC000009208339 132308658 /nfs/dbraw/zinc/30/86/58/132308658.db2.gz OWNBVODIITZNLY-VWLOTQADSA-N 1 2 433.577 4.171 50 0 IIAALO O=C(Nc1c2ccccc2oc1C(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccccc1 ZINC000009265448 132311976 /nfs/dbraw/zinc/31/19/76/132311976.db2.gz WEKPWGXOPMOBLY-UHFFFAOYSA-N 1 2 426.476 4.043 50 0 IIAALO Cc1oc2c(cc3c(C)c(CC(=O)N4CCN(c5cccc[nH+]5)CC4)c(=O)oc3c2C)c1C ZINC000013624098 132352135 /nfs/dbraw/zinc/35/21/35/132352135.db2.gz AJXAXSLLVBACIK-UHFFFAOYSA-N 1 2 445.519 4.059 50 0 IIAALO CC(=O)c1cc2c(cc1NC(=O)C[N@@H+]1CCC[C@@H](c3nc4ccccc4s3)C1)OCO2 ZINC000012782409 518293609 /nfs/dbraw/zinc/29/36/09/518293609.db2.gz LEPHFQGBNQGKPP-OAHLLOKOSA-N 1 2 437.521 4.046 50 0 IIAALO CC(=O)c1cc2c(cc1NC(=O)C[N@H+]1CCC[C@@H](c3nc4ccccc4s3)C1)OCO2 ZINC000012782409 518293615 /nfs/dbraw/zinc/29/36/15/518293615.db2.gz LEPHFQGBNQGKPP-OAHLLOKOSA-N 1 2 437.521 4.046 50 0 IIAALO C=CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c2nc[nH+]c3N)C1 ZINC000035328010 518671115 /nfs/dbraw/zinc/67/11/15/518671115.db2.gz XYFPWWZEPKGCCK-SFHVURJKSA-N 1 2 440.507 4.217 50 0 in-vitro IIAALO CC(C)(C)c1[nH]c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)NC4CC4)c3)cc2[nH+]1 ZINC000012535843 519106915 /nfs/dbraw/zinc/10/69/15/519106915.db2.gz ATZOORSEDVISPP-UHFFFAOYSA-N 1 2 446.960 4.207 50 0 IIAALO CCCNC(=O)N[C@@H](CC)[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccccc1F ZINC000036048511 519886128 /nfs/dbraw/zinc/88/61/28/519886128.db2.gz FBFIMZHEYOUWRD-URXFXBBRSA-N 1 2 443.563 4.430 50 0 IIAALO CCCNC(=O)N[C@@H](CC)[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccccc1F ZINC000036048511 519886131 /nfs/dbraw/zinc/88/61/31/519886131.db2.gz FBFIMZHEYOUWRD-URXFXBBRSA-N 1 2 443.563 4.430 50 0 IIAALO CCCNC(=O)N[C@H](CC)[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccccc1F ZINC000036048512 519886377 /nfs/dbraw/zinc/88/63/77/519886377.db2.gz FBFIMZHEYOUWRD-QPPBQGQZSA-N 1 2 443.563 4.430 50 0 IIAALO CCCNC(=O)N[C@H](CC)[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccccc1F ZINC000036048512 519886379 /nfs/dbraw/zinc/88/63/79/519886379.db2.gz FBFIMZHEYOUWRD-QPPBQGQZSA-N 1 2 443.563 4.430 50 0 IIAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](c3ccccc3)C2)NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560316 520512809 /nfs/dbraw/zinc/51/28/09/520512809.db2.gz CFYSQFVGGMADQS-ZJSXRUAMSA-N 1 2 433.552 4.046 50 0 IIAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](c3ccccc3)C2)NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560316 520512817 /nfs/dbraw/zinc/51/28/17/520512817.db2.gz CFYSQFVGGMADQS-ZJSXRUAMSA-N 1 2 433.552 4.046 50 0 IIAALO CCN(CC)c1nc(C)nc2sc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c(C)c21 ZINC000020757610 520925914 /nfs/dbraw/zinc/92/59/14/520925914.db2.gz ZGGIFZDPTKCQQD-UHFFFAOYSA-N 1 2 437.613 4.112 50 0 IIAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(Cc4ccc(F)cc4Cl)CC3)c2c1 ZINC000022752841 521310725 /nfs/dbraw/zinc/31/07/25/521310725.db2.gz RWGICQVVLVXCMT-UHFFFAOYSA-N 1 2 430.907 4.302 50 0 biogenic,in-vitro IIAALO CCc1cccc2c([C@H](CC(=O)NCC[NH+]3CCOCC3)c3cccc(Cl)c3)c[nH]c21 ZINC000035371519 521795988 /nfs/dbraw/zinc/79/59/88/521795988.db2.gz XOGNLPWYHSMAQW-JOCHJYFZSA-N 1 2 439.987 4.354 50 0 IIAALO CCc1ccccc1NC(=O)C[N@H+](C)C[C@H](O)COc1ccc(Oc2ccccc2)cc1 ZINC000012820988 521866908 /nfs/dbraw/zinc/86/69/08/521866908.db2.gz YICTUKOOYXVNGK-NRFANRHFSA-N 1 2 434.536 4.352 50 0 IIAALO CCc1ccccc1NC(=O)C[N@@H+](C)C[C@H](O)COc1ccc(Oc2ccccc2)cc1 ZINC000012820988 521866918 /nfs/dbraw/zinc/86/69/18/521866918.db2.gz YICTUKOOYXVNGK-NRFANRHFSA-N 1 2 434.536 4.352 50 0 IIAALO COc1cc(-c2nc3c4c5c(sc4ncn3n2)C[N@H+](Cc2ccccc2)CC5)ccc1O ZINC000020676476 521905967 /nfs/dbraw/zinc/90/59/67/521905967.db2.gz BVCYVPGKFJUBCG-UHFFFAOYSA-N 1 2 443.532 4.279 50 0 IIAALO COc1cc(-c2nc3c4c5c(sc4ncn3n2)C[N@@H+](Cc2ccccc2)CC5)ccc1O ZINC000020676476 521905977 /nfs/dbraw/zinc/90/59/77/521905977.db2.gz BVCYVPGKFJUBCG-UHFFFAOYSA-N 1 2 443.532 4.279 50 0 IIAALO CCc1[nH+]c2ccccc2n1CC(=O)Nc1ccc(C(=O)Nc2ccccc2OC)cc1 ZINC000022558418 522502030 /nfs/dbraw/zinc/50/20/30/522502030.db2.gz VZJBSIKGXKYDIN-UHFFFAOYSA-N 1 2 428.492 4.498 50 0 IIAALO C[N@H+](CCOc1ccc(Cl)cc1)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000021763199 522906945 /nfs/dbraw/zinc/90/69/45/522906945.db2.gz YPCFODAKMFALHT-UHFFFAOYSA-N 1 2 449.938 4.104 50 0 IIAALO C[N@@H+](CCOc1ccc(Cl)cc1)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000021763199 522906953 /nfs/dbraw/zinc/90/69/53/522906953.db2.gz YPCFODAKMFALHT-UHFFFAOYSA-N 1 2 449.938 4.104 50 0 IIAALO COC(=O)CC1=CC(SCC(=O)c2cc(OC)ccc2OC)=[NH+]c2ccccc2N1 ZINC000035480695 522934224 /nfs/dbraw/zinc/93/42/24/522934224.db2.gz HXGPJJVUSHGXRH-UHFFFAOYSA-N 1 2 426.494 4.222 50 0 IIAALO COc1ccc(-c2csc3ncnc(Sc4nnc(C[NH+]5CCCC5)o4)c23)cc1 ZINC000020667912 523172892 /nfs/dbraw/zinc/17/28/92/523172892.db2.gz YMVZHDFWAKRYSG-UHFFFAOYSA-N 1 2 425.539 4.497 50 0 IIAALO COc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC(=O)CCc2cn3ccccc3[nH+]2)cc1 ZINC000012316555 523353557 /nfs/dbraw/zinc/35/35/57/523353557.db2.gz KPUPHUGSGTXTBQ-QFIPXVFZSA-N 1 2 443.551 4.291 50 0 IIAALO COc1ccc(C)c2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc(C)cc3)nc21 ZINC000020590217 523797714 /nfs/dbraw/zinc/79/77/14/523797714.db2.gz BOPSJEIGQJRZFK-UHFFFAOYSA-N 1 2 439.581 4.291 50 0 IIAALO COc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2CNC(=O)c2ccccc2)cc1 ZINC000036048256 524038427 /nfs/dbraw/zinc/03/84/27/524038427.db2.gz FETIUDWJRNOHCS-XMMPIXPASA-N 1 2 446.547 4.242 50 0 biogenic IIAALO COc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2CNC(=O)c2ccccc2)cc1 ZINC000036048256 524038431 /nfs/dbraw/zinc/03/84/31/524038431.db2.gz FETIUDWJRNOHCS-XMMPIXPASA-N 1 2 446.547 4.242 50 0 biogenic IIAALO C[C@@H](C(=O)Nc1ccc(CCc2[nH]c3ccccc3[nH+]2)cc1)N1C(=O)COc2ccccc21 ZINC000021882981 524251477 /nfs/dbraw/zinc/25/14/77/524251477.db2.gz OLLNCHCVSIIQFY-KRWDZBQOSA-N 1 2 440.503 4.101 50 0 IIAALO C[C@@H](C(=O)Nc1ccc2[nH]c(CCc3ccccc3)[nH+]c2c1)N1C(=O)COc2ccccc21 ZINC000021886301 524264280 /nfs/dbraw/zinc/26/42/80/524264280.db2.gz KHGMMWCKEGSIEC-KRWDZBQOSA-N 1 2 440.503 4.101 50 0 IIAALO Cc1cc(C)c(S(=O)(=O)Nc2ccc(Nc3cc(-n4cc[nH+]c4)ncn3)cc2)cc1C ZINC000035598112 524324984 /nfs/dbraw/zinc/32/49/84/524324984.db2.gz GVTYSECCBBILJL-UHFFFAOYSA-N 1 2 434.525 4.132 50 0 IIAALO COc1ccc(NC(=O)N2CCN(c3cc(Nc4ccc(C)cc4)nc(C)[nH+]3)CC2)cc1 ZINC000021795314 524549750 /nfs/dbraw/zinc/54/97/50/524549750.db2.gz AVQUWUFXKRSJIX-UHFFFAOYSA-N 1 2 432.528 4.200 50 0 IIAALO Cc1cc(N)nc(SCC(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccco2)[nH+]1 ZINC000012633113 525040402 /nfs/dbraw/zinc/04/04/02/525040402.db2.gz VMOLIBXCMHLCAZ-MRXNPFEDSA-N 1 2 433.493 4.176 50 0 IIAALO Cc1cc2nnc(S[C@@H](C)C(=O)N3CC[NH+](Cc4ccccc4)CC3)n2c2ccccc12 ZINC000021486392 525688163 /nfs/dbraw/zinc/68/81/63/525688163.db2.gz UOYOUJLKPUTQKD-IBGZPJMESA-N 1 2 445.592 4.016 50 0 IIAALO Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccccc1F)N(CCCn1cc[nH+]c1)C3=O ZINC000021151041 525692265 /nfs/dbraw/zinc/69/22/65/525692265.db2.gz NHPPOMVMIBVWLK-JOCHJYFZSA-N 1 2 431.467 4.381 50 0 IIAALO Cc1ccc(-c2nc(C[NH+]3CCC(C(=O)N[C@@H]4CCCc5ccccc54)CC3)no2)cc1 ZINC000021724354 525808438 /nfs/dbraw/zinc/80/84/38/525808438.db2.gz HKOVVUWHAFETQP-HSZRJFAPSA-N 1 2 430.552 4.451 50 0 IIAALO Cc1ccc(-c2nnc(-c3nc4ccccc4c(N4CCN(c5cccc[nH+]5)CC4)n3)o2)cc1 ZINC000035475902 525842923 /nfs/dbraw/zinc/84/29/23/525842923.db2.gz NHHMRYWXDADHGD-UHFFFAOYSA-N 1 2 449.518 4.377 50 0 IIAALO C[C@@H](Sc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)C(=O)NC[C@@H](C)c1ccccc1 ZINC000021602682 526006203 /nfs/dbraw/zinc/00/62/03/526006203.db2.gz ZKKZXDGNJIORBF-HZPDHXFCSA-N 1 2 435.528 4.355 50 0 IIAALO C[C@@H](Sc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)c1nc2ccccc2c(=O)[nH]1 ZINC000023970557 526012523 /nfs/dbraw/zinc/01/25/23/526012523.db2.gz CWMMOJFMSQRFGB-QGZVFWFLSA-N 1 2 446.580 4.012 50 0 IIAALO C[C@@H](c1nnc(SCC(=O)N(C)C2CCCCC2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000022620698 526183859 /nfs/dbraw/zinc/18/38/59/526183859.db2.gz LKSBIJUHUWAQMC-HNNXBMFYSA-N 1 2 436.025 4.427 50 0 IIAALO Cc1noc(C)c1CC(=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000020917522 526479567 /nfs/dbraw/zinc/47/95/67/526479567.db2.gz WIOXVJIRRDSNQZ-UHFFFAOYSA-N 1 2 425.479 4.046 50 0 IIAALO O=C(CCN1CC[NH+](C/C=C\c2ccccc2)CC1)Nc1ccc(Br)cc1 ZINC000022032060 526488598 /nfs/dbraw/zinc/48/85/98/526488598.db2.gz NZDYPGNMQAEZQV-DAXSKMNVSA-N 1 2 428.374 4.109 50 0 IIAALO Cc1nc(-c2cc(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)n(C)c2)cs1 ZINC000012506316 526561072 /nfs/dbraw/zinc/56/10/72/526561072.db2.gz CITFEESEIMVEMH-LJQANCHMSA-N 1 2 425.945 4.363 50 0 IIAALO Cc1sc2nc(C[NH+]3CCCC3)nc(Sc3nnc(CN4CCCC4)o3)c2c1C ZINC000012815089 526890486 /nfs/dbraw/zinc/89/04/86/526890486.db2.gz IBQUSUZJFPTFDA-UHFFFAOYSA-N 1 2 430.603 4.034 50 0 IIAALO Cc1nc2n(n1)C(=O)C([C@H](c1ccccc1C)[NH+]1CCN(c3ccc(F)cc3)CC1)S2 ZINC000022627271 527207341 /nfs/dbraw/zinc/20/73/41/527207341.db2.gz RXBHVEPSUDXYIG-FQEVSTJZSA-N 1 2 437.544 4.164 50 0 IIAALO O=S(=O)(NC[C@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1)c1cc(F)ccc1F ZINC000020954630 527226437 /nfs/dbraw/zinc/22/64/37/527226437.db2.gz LDJHMJJSLJLJJC-HXUWFJFHSA-N 1 2 434.533 4.104 50 0 IIAALO O=S(=O)(NC[C@H](c1ccsc1)[N@H+]1CCc2ccccc2C1)c1cc(F)ccc1F ZINC000020954630 527226444 /nfs/dbraw/zinc/22/64/44/527226444.db2.gz LDJHMJJSLJLJJC-HXUWFJFHSA-N 1 2 434.533 4.104 50 0 IIAALO O=C(Nc1nnc(SCc2ccccc2F)s1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000022228064 527536495 /nfs/dbraw/zinc/53/64/95/527536495.db2.gz MQAJTDIQUQCPIK-UHFFFAOYSA-N 1 2 444.557 4.054 50 0 IIAALO Cc1nn(-c2ccccc2)c2ncc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c(Cl)c12 ZINC000022856235 527555955 /nfs/dbraw/zinc/55/59/55/527555955.db2.gz ZBIFDDXALKOWKI-UHFFFAOYSA-N 1 2 445.954 4.340 50 0 IIAALO COC(=O)c1c(NC(=O)C[NH+]2CCCCC2)sc(Br)c1-c1ccccc1 ZINC000002679234 555798179 /nfs/dbraw/zinc/79/81/79/555798179.db2.gz BDOSTQKDOBLXBR-UHFFFAOYSA-N 1 2 437.359 4.389 50 0 IIAALO O=C(NCCCn1cc[nH+]c1)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 ZINC000006445727 556088179 /nfs/dbraw/zinc/08/81/79/556088179.db2.gz HACLWAVUIYUIPF-UHFFFAOYSA-N 1 2 448.836 4.085 50 0 IIAALO C[N@H+](CC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1)Cc1cnn(-c2ccccc2)c1 ZINC000014184993 556385222 /nfs/dbraw/zinc/38/52/22/556385222.db2.gz JODRTNBAAKLLLN-HXUWFJFHSA-N 1 2 445.592 4.320 50 0 IIAALO C[N@@H+](CC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1)Cc1cnn(-c2ccccc2)c1 ZINC000014184993 556385228 /nfs/dbraw/zinc/38/52/28/556385228.db2.gz JODRTNBAAKLLLN-HXUWFJFHSA-N 1 2 445.592 4.320 50 0 IIAALO COc1ccccc1[C@H]1C[N@H+](CCNC(=O)c2sc(C)nc2C)Cc2ccccc2O1 ZINC000012034367 556389170 /nfs/dbraw/zinc/38/91/70/556389170.db2.gz ZOJDGKBNDDVKHY-JOCHJYFZSA-N 1 2 437.565 4.134 50 0 IIAALO COc1ccccc1[C@H]1C[N@@H+](CCNC(=O)c2sc(C)nc2C)Cc2ccccc2O1 ZINC000012034367 556389173 /nfs/dbraw/zinc/38/91/73/556389173.db2.gz ZOJDGKBNDDVKHY-JOCHJYFZSA-N 1 2 437.565 4.134 50 0 IIAALO O=C(CC[C@H]1Cc2ccccc2NC1=O)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000014370377 556415044 /nfs/dbraw/zinc/41/50/44/556415044.db2.gz WUNMWIXLGRLNRH-IBGZPJMESA-N 1 2 446.576 4.231 50 0 IIAALO O=C(CC[C@H]1Cc2ccccc2NC1=O)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000014370377 556415047 /nfs/dbraw/zinc/41/50/47/556415047.db2.gz WUNMWIXLGRLNRH-IBGZPJMESA-N 1 2 446.576 4.231 50 0 IIAALO O=C(c1ccccc1SCc1cn2ccccc2[nH+]1)N1CCN(c2nccs2)CC1 ZINC000028507313 556456315 /nfs/dbraw/zinc/45/63/15/556456315.db2.gz MDAHJUGOWITSJQ-UHFFFAOYSA-N 1 2 435.578 4.046 50 0 IIAALO C[N@H+](Cc1nccs1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3ccccn3)C2)cc1 ZINC000014988731 556473691 /nfs/dbraw/zinc/47/36/91/556473691.db2.gz NVVPHIWVAOYVCD-HXUWFJFHSA-N 1 2 436.581 4.101 50 0 IIAALO C[N@@H+](Cc1nccs1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3ccccn3)C2)cc1 ZINC000014988731 556473694 /nfs/dbraw/zinc/47/36/94/556473694.db2.gz NVVPHIWVAOYVCD-HXUWFJFHSA-N 1 2 436.581 4.101 50 0 IIAALO C[C@@H](c1nc2cc(Cl)ccc2n1Cc1ccccc1)[NH+]1CCN(c2ncccn2)CC1 ZINC000029450062 556475676 /nfs/dbraw/zinc/47/56/76/556475676.db2.gz TYPWCDFJZYAHRQ-SFHVURJKSA-N 1 2 432.959 4.411 50 0 IIAALO O=C(c1ccc(-c2ccccc2)nc1N1CCCC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000015071418 556496238 /nfs/dbraw/zinc/49/62/38/556496238.db2.gz MNVWTUIZAJQYMB-UHFFFAOYSA-N 1 2 426.564 4.307 50 0 IIAALO COc1cc2c(cc1OC)[C@H](C)[N@@H+]([C@@H]1CC(=O)N(c3cccc4ccccc43)C1=O)CC2 ZINC000013576501 556526232 /nfs/dbraw/zinc/52/62/32/556526232.db2.gz YJJJOTODILVMKC-KSFYIVLOSA-N 1 2 430.504 4.108 50 0 IIAALO COc1cc2c(cc1OC)[C@H](C)[N@H+]([C@@H]1CC(=O)N(c3cccc4ccccc43)C1=O)CC2 ZINC000013576501 556526233 /nfs/dbraw/zinc/52/62/33/556526233.db2.gz YJJJOTODILVMKC-KSFYIVLOSA-N 1 2 430.504 4.108 50 0 IIAALO CCOc1ccc(NC(=O)C[N@@H+]2CCc3cc4c(cc3[C@@H]2C)OCCCO4)cc1OCC ZINC000013591508 556529831 /nfs/dbraw/zinc/52/98/31/556529831.db2.gz OQNXEAJVPGOSNC-KRWDZBQOSA-N 1 2 440.540 4.203 50 0 IIAALO CCOc1ccc(NC(=O)C[N@H+]2CCc3cc4c(cc3[C@@H]2C)OCCCO4)cc1OCC ZINC000013591508 556529835 /nfs/dbraw/zinc/52/98/35/556529835.db2.gz OQNXEAJVPGOSNC-KRWDZBQOSA-N 1 2 440.540 4.203 50 0 IIAALO C[C@@H](c1ccc([S@](C)=O)cc1)[N@H+](C)CC(=O)Nc1cc(C2CC2)nn1-c1ccccc1 ZINC000072311057 556577304 /nfs/dbraw/zinc/57/73/04/556577304.db2.gz SBCGDCXMJAULFO-NMEJYPJZSA-N 1 2 436.581 4.119 50 0 IIAALO C[C@@H](c1ccc([S@](C)=O)cc1)[N@@H+](C)CC(=O)Nc1cc(C2CC2)nn1-c1ccccc1 ZINC000072311057 556577307 /nfs/dbraw/zinc/57/73/07/556577307.db2.gz SBCGDCXMJAULFO-NMEJYPJZSA-N 1 2 436.581 4.119 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)CCc1nc(-c2ccc(F)cc2)no1)c1ccc(Cl)cc1 ZINC000016262940 556595107 /nfs/dbraw/zinc/59/51/07/556595107.db2.gz IMGNSQCEFQXDEA-FQEVSTJZSA-N 1 2 439.878 4.101 50 0 IIAALO Cc1nn(C)c(C)c1[C@H](C)NC(=O)C[N@H+]1Cc2cc(C)ccc2O[C@@H](c2ccsc2)C1 ZINC000039353903 556628020 /nfs/dbraw/zinc/62/80/20/556628020.db2.gz IVACZMZUGLULSF-KSFYIVLOSA-N 1 2 438.597 4.220 50 0 IIAALO Cc1nn(C)c(C)c1[C@H](C)NC(=O)C[N@@H+]1Cc2cc(C)ccc2O[C@@H](c2ccsc2)C1 ZINC000039353903 556628023 /nfs/dbraw/zinc/62/80/23/556628023.db2.gz IVACZMZUGLULSF-KSFYIVLOSA-N 1 2 438.597 4.220 50 0 IIAALO O=C(c1cc(Br)ccc1OC(F)F)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000033796081 556636136 /nfs/dbraw/zinc/63/61/36/556636136.db2.gz QBUJIWRFBYETEF-UHFFFAOYSA-N 1 2 443.263 4.148 50 0 IIAALO CCn1c2ccccc2nc1[C@H]1CCC[N@@H+]1CC(=O)Nc1cc(Cl)ccc1-n1cncn1 ZINC000072314369 556700223 /nfs/dbraw/zinc/70/02/23/556700223.db2.gz PMBGXHQTDHUEEU-OAQYLSRUSA-N 1 2 449.946 4.066 50 0 IIAALO CCn1c2ccccc2nc1[C@H]1CCC[N@H+]1CC(=O)Nc1cc(Cl)ccc1-n1cncn1 ZINC000072314369 556700225 /nfs/dbraw/zinc/70/02/25/556700225.db2.gz PMBGXHQTDHUEEU-OAQYLSRUSA-N 1 2 449.946 4.066 50 0 IIAALO C[NH+]1CCN(C(=O)c2c3c(sc2NC(=O)c2ccco2)C[C@H](C(C)(C)C)CC3)CC1 ZINC000055481636 556741466 /nfs/dbraw/zinc/74/14/66/556741466.db2.gz JCUYMGCXNDCCTK-OAHLLOKOSA-N 1 2 429.586 4.132 50 0 IIAALO O=C(NCc1ccc(Br)s1)C1CCN(c2ccc3cccc(O)c3[nH+]2)CC1 ZINC000058282619 556777467 /nfs/dbraw/zinc/77/74/67/556777467.db2.gz BJUCNMKHJQKPSR-UHFFFAOYSA-N 1 2 446.370 4.297 50 0 IIAALO Cc1ccccc1Nc1nnc(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)s1 ZINC000022989687 556815062 /nfs/dbraw/zinc/81/50/62/556815062.db2.gz OCIXPWQSHCYCDZ-UHFFFAOYSA-N 1 2 439.610 4.027 50 0 IIAALO O=C(c1cn2c3c(cccc3c1=O)CC2)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000033088771 556858004 /nfs/dbraw/zinc/85/80/04/556858004.db2.gz IMVZFEYEAAOOJW-UHFFFAOYSA-N 1 2 449.554 4.105 50 0 IIAALO CC[N@H+](CCCNC(=O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)c1cccc(C)c1 ZINC000004669568 556864493 /nfs/dbraw/zinc/86/44/93/556864493.db2.gz ICCKEPIIHCJCID-JOCHJYFZSA-N 1 2 427.976 4.172 50 0 IIAALO CC[N@@H+](CCCNC(=O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)c1cccc(C)c1 ZINC000004669568 556864498 /nfs/dbraw/zinc/86/44/98/556864498.db2.gz ICCKEPIIHCJCID-JOCHJYFZSA-N 1 2 427.976 4.172 50 0 IIAALO Clc1ccc(-c2n[nH]cc2CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(Cl)c1 ZINC000019722333 556876410 /nfs/dbraw/zinc/87/64/10/556876410.db2.gz COCOKCUOVIKRGV-UHFFFAOYSA-N 1 2 445.350 4.430 50 0 IIAALO Clc1ccc(-c2n[nH]cc2C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Cl)c1 ZINC000019722333 556876415 /nfs/dbraw/zinc/87/64/15/556876415.db2.gz COCOKCUOVIKRGV-UHFFFAOYSA-N 1 2 445.350 4.430 50 0 IIAALO Cn1c(C[NH+]2CCN(c3ccc(NC(=O)C4CCCCC4)cc3)CC2)nc2ccccc21 ZINC000019829907 556926183 /nfs/dbraw/zinc/92/61/83/556926183.db2.gz LBDSWCWCENDSJM-UHFFFAOYSA-N 1 2 431.584 4.414 50 0 IIAALO CCn1c2ccccc2c2cc(C[NH+]3CCN(S(=O)(=O)c4ccccc4)CC3)ccc21 ZINC000019889953 556938963 /nfs/dbraw/zinc/93/89/63/556938963.db2.gz BKFNMVWLMJSQHA-UHFFFAOYSA-N 1 2 433.577 4.321 50 0 IIAALO O=C1C[C@@H](c2ccc(Cl)cc2)Cc2nc(N3CC[NH+](Cc4ccccc4)CC3)ncc21 ZINC000019899758 556941779 /nfs/dbraw/zinc/94/17/79/556941779.db2.gz LDJWRPVHBQDNIV-FQEVSTJZSA-N 1 2 432.955 4.365 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](C)[N@@H+]([C@@H]1CC(=O)N(c3cccc4ccccc43)C1=O)CC2 ZINC000097956958 556977485 /nfs/dbraw/zinc/97/74/85/556977485.db2.gz YJJJOTODILVMKC-OPAMFIHVSA-N 1 2 430.504 4.108 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](C)[N@H+]([C@@H]1CC(=O)N(c3cccc4ccccc43)C1=O)CC2 ZINC000097956958 556977487 /nfs/dbraw/zinc/97/74/87/556977487.db2.gz YJJJOTODILVMKC-OPAMFIHVSA-N 1 2 430.504 4.108 50 0 IIAALO Cc1nnc2n1c1sc3c(c1c(=O)n2-c1cccc(C)c1)CC[N@@H+](Cc1ccccc1)C3 ZINC000020101688 556980519 /nfs/dbraw/zinc/98/05/19/556980519.db2.gz KBAHTUVQAYLDHP-UHFFFAOYSA-N 1 2 441.560 4.270 50 0 IIAALO Cc1nnc2n1c1sc3c(c1c(=O)n2-c1cccc(C)c1)CC[N@H+](Cc1ccccc1)C3 ZINC000020101688 556980522 /nfs/dbraw/zinc/98/05/22/556980522.db2.gz KBAHTUVQAYLDHP-UHFFFAOYSA-N 1 2 441.560 4.270 50 0 IIAALO COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1C[NH+]1CCOCC1 ZINC000020171841 556994801 /nfs/dbraw/zinc/99/48/01/556994801.db2.gz UBJVSEFSDIKCAH-AREMUKBSSA-N 1 2 443.547 4.294 50 0 IIAALO O=C(Nc1ncc(Cc2ccccc2Cl)s1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000020219040 556999504 /nfs/dbraw/zinc/99/95/04/556999504.db2.gz FTWHCNPAFYPDHE-UHFFFAOYSA-N 1 2 427.957 4.472 50 0 IIAALO c1cn2c(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c(-c3ccccc3)nc2s1 ZINC000022780510 557042652 /nfs/dbraw/zinc/04/26/52/557042652.db2.gz ZWPXBEYSYCHZNR-UHFFFAOYSA-N 1 2 432.549 4.109 50 0 IIAALO c1cn2c(C[NH+]3CCN(Cc4ccc5c(c4)OCO5)CC3)c(-c3ccccc3)nc2s1 ZINC000022780510 557042656 /nfs/dbraw/zinc/04/26/56/557042656.db2.gz ZWPXBEYSYCHZNR-UHFFFAOYSA-N 1 2 432.549 4.109 50 0 IIAALO CCn1c(SCC(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)nnc1-c1cccs1 ZINC000023160602 557070520 /nfs/dbraw/zinc/07/05/20/557070520.db2.gz OAODYLOLXWAPSQ-OAHLLOKOSA-N 1 2 438.582 4.182 50 0 IIAALO CCN(C(=O)C[N@@H+]1CCC[C@H]1C(=O)Nc1ccc(OC)cc1)c1cccc2ccccc21 ZINC000048355838 557074261 /nfs/dbraw/zinc/07/42/61/557074261.db2.gz QWLQDDDPGDTGMM-DEOSSOPVSA-N 1 2 431.536 4.304 50 0 IIAALO CCN(C(=O)C[N@H+]1CCC[C@H]1C(=O)Nc1ccc(OC)cc1)c1cccc2ccccc21 ZINC000048355838 557074265 /nfs/dbraw/zinc/07/42/65/557074265.db2.gz QWLQDDDPGDTGMM-DEOSSOPVSA-N 1 2 431.536 4.304 50 0 IIAALO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)c1 ZINC000023702073 557107913 /nfs/dbraw/zinc/10/79/13/557107913.db2.gz RFFPVJSLIWSDRE-FWEVZFGZSA-N 1 2 443.588 4.325 50 0 IIAALO COc1ccc(OC)c([C@@H]2CCC[N@H+]2CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)c1 ZINC000023702073 557107916 /nfs/dbraw/zinc/10/79/16/557107916.db2.gz RFFPVJSLIWSDRE-FWEVZFGZSA-N 1 2 443.588 4.325 50 0 IIAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1cc(-c2ccncc2)nc2ccccc21 ZINC000023955989 557127497 /nfs/dbraw/zinc/12/74/97/557127497.db2.gz JQXZCPGXHVGOTK-UHFFFAOYSA-N 1 2 438.531 4.059 50 0 IIAALO COc1cc2c(cc1OC)C[N@H+](Cc1nnc(-c3c(C)onc3-c3ccccc3)o1)CC2 ZINC000023982528 557129404 /nfs/dbraw/zinc/12/94/04/557129404.db2.gz YZXOKESACLMMPR-UHFFFAOYSA-N 1 2 432.480 4.276 50 0 IIAALO COc1cc2c(cc1OC)C[N@@H+](Cc1nnc(-c3c(C)onc3-c3ccccc3)o1)CC2 ZINC000023982528 557129407 /nfs/dbraw/zinc/12/94/07/557129407.db2.gz YZXOKESACLMMPR-UHFFFAOYSA-N 1 2 432.480 4.276 50 0 IIAALO COCCc1ccc(-c2csc(NC(=O)c3ccc(C[NH+]4CCOCC4)cc3)n2)cc1 ZINC000018086249 557236040 /nfs/dbraw/zinc/23/60/40/557236040.db2.gz GQQQZQYGFHGXQT-UHFFFAOYSA-N 1 2 437.565 4.084 50 0 IIAALO COc1ccc(CNc2c(C(=O)N3CCSCC3)c[nH+]c3ccc(F)cc32)c(OC)c1 ZINC000072328494 557365193 /nfs/dbraw/zinc/36/51/93/557365193.db2.gz QHFCLYXGTHVCRP-UHFFFAOYSA-N 1 2 441.528 4.192 50 0 IIAALO O=C(c1cc(Br)ccc1OC(F)F)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000033796078 557367679 /nfs/dbraw/zinc/36/76/79/557367679.db2.gz LSIUUPFKYMBIBS-UHFFFAOYSA-N 1 2 443.263 4.148 50 0 IIAALO CCC[N@H+](CC(=O)Nc1ccccc1C)CC(=O)Nc1ccc(C)cc1Br ZINC000003409083 562935283 /nfs/dbraw/zinc/93/52/83/562935283.db2.gz XFHAKWIAVRJFJS-UHFFFAOYSA-N 1 2 432.362 4.355 50 0 IIAALO CCC[N@@H+](CC(=O)Nc1ccccc1C)CC(=O)Nc1ccc(C)cc1Br ZINC000003409083 562935284 /nfs/dbraw/zinc/93/52/84/562935284.db2.gz XFHAKWIAVRJFJS-UHFFFAOYSA-N 1 2 432.362 4.355 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)c1ccccc1 ZINC000025159552 568645610 /nfs/dbraw/zinc/64/56/10/568645610.db2.gz WQBHWCZZXCSYKW-IBGZPJMESA-N 1 2 436.313 4.092 50 0 IIAALO CN(C[C@H](c1cccs1)[NH+]1CCOCC1)C(=O)c1ccc(Sc2ccccn2)cc1 ZINC000083859034 568783639 /nfs/dbraw/zinc/78/36/39/568783639.db2.gz KKXPYPPPWJFRCM-HXUWFJFHSA-N 1 2 439.606 4.440 50 0 IIAALO Cc1ccc(NC(=O)C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)c(Br)c1 ZINC000012976044 568890169 /nfs/dbraw/zinc/89/01/69/568890169.db2.gz JEDALVUJVTXWGI-UHFFFAOYSA-N 1 2 430.346 4.047 50 0 IIAALO Cc1nc([C@@H](C)[NH+]2CCN(Cc3noc(C4CC4)n3)CC2)oc1-c1ccc(Cl)cc1 ZINC000089557962 568937459 /nfs/dbraw/zinc/93/74/59/568937459.db2.gz CGXYCGJEHOFMGA-OAHLLOKOSA-N 1 2 427.936 4.443 50 0 IIAALO CCOC(=O)[C@@H]1CCC[N@@H+]([C@@H](c2ccc(Cl)cc2)C2Sc3nc(CC)nn3C2=O)C1 ZINC000016690068 568938567 /nfs/dbraw/zinc/93/85/67/568938567.db2.gz PQINHNWEILYLBU-PBHICJAKSA-N 1 2 448.976 4.077 50 0 IIAALO CCOC(=O)[C@@H]1CCC[N@H+]([C@@H](c2ccc(Cl)cc2)C2Sc3nc(CC)nn3C2=O)C1 ZINC000016690068 568938568 /nfs/dbraw/zinc/93/85/68/568938568.db2.gz PQINHNWEILYLBU-PBHICJAKSA-N 1 2 448.976 4.077 50 0 IIAALO CC[C@H](C)[N@H+](Cc1nc(C(=O)NCc2ccco2)co1)Cc1cc(OC)ccc1OC ZINC000036082604 568946792 /nfs/dbraw/zinc/94/67/92/568946792.db2.gz UCMUFHZTQNYCJC-INIZCTEOSA-N 1 2 427.501 4.016 50 0 IIAALO CC[C@H](C)[N@@H+](Cc1nc(C(=O)NCc2ccco2)co1)Cc1cc(OC)ccc1OC ZINC000036082604 568946794 /nfs/dbraw/zinc/94/67/94/568946794.db2.gz UCMUFHZTQNYCJC-INIZCTEOSA-N 1 2 427.501 4.016 50 0 IIAALO Cc1cc(Nc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2)nc(N2CCCC2)[nH+]1 ZINC000064814508 568964047 /nfs/dbraw/zinc/96/40/47/568964047.db2.gz JVPXUNGQKBNTDH-UHFFFAOYSA-N 1 2 445.495 4.208 50 0 IIAALO O=C(Nc1ccc(F)cc1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(F)cc2F)CC1 ZINC000036311212 568997103 /nfs/dbraw/zinc/99/71/03/568997103.db2.gz NRDGDGPHLFRKKO-JOCHJYFZSA-N 1 2 445.485 4.059 50 0 IIAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3cccc(C)c3)C[C@H]2c2ccc(C)cc2)CC1 ZINC000036343504 569080443 /nfs/dbraw/zinc/08/04/43/569080443.db2.gz JFGGKIXPOJOWQW-VWLOTQADSA-N 1 2 447.579 4.256 50 0 IIAALO C[C@@H](Sc1nncs1)C(=O)N1CC[NH+](Cc2ccc(-c3ccccc3F)s2)CC1 ZINC000036397849 569100936 /nfs/dbraw/zinc/10/09/36/569100936.db2.gz AZQIHYQNBIESJU-CQSZACIVSA-N 1 2 448.614 4.231 50 0 IIAALO COc1ccc(CNC(=O)N2CCC[C@]3(C2)Nc2ccccc2NC3=[NH+]C2CCCC2)cc1 ZINC000065260024 569124984 /nfs/dbraw/zinc/12/49/84/569124984.db2.gz RTCGNGSDIXXTNA-AREMUKBSSA-N 1 2 447.583 4.427 50 0 IIAALO CCCNc1cc(N2CCC(CCC(=O)NCc3ccc(F)c(Cl)c3)CC2)nc[nH+]1 ZINC000065274207 569128407 /nfs/dbraw/zinc/12/84/07/569128407.db2.gz SWZZIVWMSAYFID-UHFFFAOYSA-N 1 2 433.959 4.404 50 0 IIAALO CCCNc1cc(N2CCC(CCC(=O)NCc3ccc(F)c(Cl)c3)CC2)[nH+]cn1 ZINC000065274207 569128409 /nfs/dbraw/zinc/12/84/09/569128409.db2.gz SWZZIVWMSAYFID-UHFFFAOYSA-N 1 2 433.959 4.404 50 0 IIAALO Cc1oc2c(c1C(=O)N1CCN(c3ccccc3)CC1)C[N@@H+](Cc1cccc(F)c1)CC2 ZINC000065292001 569130532 /nfs/dbraw/zinc/13/05/32/569130532.db2.gz FJHYQZNOAVUCOA-UHFFFAOYSA-N 1 2 433.527 4.248 50 0 IIAALO Cc1oc2c(c1C(=O)N1CCN(c3ccccc3)CC1)C[N@H+](Cc1cccc(F)c1)CC2 ZINC000065292001 569130533 /nfs/dbraw/zinc/13/05/33/569130533.db2.gz FJHYQZNOAVUCOA-UHFFFAOYSA-N 1 2 433.527 4.248 50 0 IIAALO COc1cc2c(cc1OC)CC(=O)N(CCC(=O)Nc1ccc3[nH]c(C(C)C)[nH+]c3c1)C=C2 ZINC000253406816 569265290 /nfs/dbraw/zinc/26/52/90/569265290.db2.gz JHQBNYWWAKQOLQ-UHFFFAOYSA-N 1 2 448.523 4.088 50 0 biogenic IIAALO CC[C@H](CC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1c1[nH+]ccn1C)c1ccccc1 ZINC000328590624 569316969 /nfs/dbraw/zinc/31/69/69/569316969.db2.gz UXXCHQCFFVYXRE-QUCCMNQESA-N 1 2 426.561 4.124 50 0 IIAALO C[N@H+](CC(=O)Nc1ccccc1OC(F)F)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000095356872 569362161 /nfs/dbraw/zinc/36/21/61/569362161.db2.gz IKVIVPYVYSTGPV-MAUKXSAKSA-N 1 2 431.266 4.123 50 0 IIAALO C[N@@H+](CC(=O)Nc1ccccc1OC(F)F)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000095356872 569362162 /nfs/dbraw/zinc/36/21/62/569362162.db2.gz IKVIVPYVYSTGPV-MAUKXSAKSA-N 1 2 431.266 4.123 50 0 IIAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)C3CCC3)CC2)c1Cc1cccc(C(F)(F)F)c1 ZINC000096316740 569392825 /nfs/dbraw/zinc/39/28/25/569392825.db2.gz RHQDKMYEURWABD-UHFFFAOYSA-N 1 2 446.517 4.406 50 0 IIAALO O=C(Nc1ccnn1Cc1ccc(Cl)cc1Cl)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000058145199 569448816 /nfs/dbraw/zinc/44/88/16/569448816.db2.gz ZEMSBHWXZVTCRM-UHFFFAOYSA-N 1 2 445.350 4.323 50 0 IIAALO CC[C@@H](C)c1ccc(S(=O)(=O)N[C@H](c2[nH+]ccn2C)c2cc(OC)cc(OC)c2)cc1 ZINC000008720151 569471514 /nfs/dbraw/zinc/47/15/14/569471514.db2.gz XODZHKJFZUNAMA-ZHRRBRCNSA-N 1 2 443.569 4.019 50 0 IIAALO Cc1cc2oc(=O)c(CC(=O)NCCc3c[nH+]c[nH]3)c(C)c2c2occ(-c3ccccc3)c21 ZINC000008791953 569476329 /nfs/dbraw/zinc/47/63/29/569476329.db2.gz JXAMQXONJLEFQF-UHFFFAOYSA-N 1 2 441.487 4.448 50 0 biogenic IIAALO Cc1cc2oc(=O)c(CC(=O)NCCc3c[nH]c[nH+]3)c(C)c2c2occ(-c3ccccc3)c21 ZINC000008791953 569476330 /nfs/dbraw/zinc/47/63/30/569476330.db2.gz JXAMQXONJLEFQF-UHFFFAOYSA-N 1 2 441.487 4.448 50 0 biogenic IIAALO Cc1cc(C(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)c(C)n1C[C@@H]1CCCO1 ZINC000008895696 569483768 /nfs/dbraw/zinc/48/37/68/569483768.db2.gz GJJGQRTVDOLZAX-IBGZPJMESA-N 1 2 447.564 4.388 50 0 IIAALO COc1ccc(-c2noc(C[N@H+](Cc3ccccc3)Cc3cccc(C(N)=O)c3)n2)cc1 ZINC000040149548 569492625 /nfs/dbraw/zinc/49/26/25/569492625.db2.gz BGWCYJHNDIURTE-UHFFFAOYSA-N 1 2 428.492 4.047 50 0 IIAALO COc1ccc(-c2noc(C[N@@H+](Cc3ccccc3)Cc3cccc(C(N)=O)c3)n2)cc1 ZINC000040149548 569492626 /nfs/dbraw/zinc/49/26/26/569492626.db2.gz BGWCYJHNDIURTE-UHFFFAOYSA-N 1 2 428.492 4.047 50 0 IIAALO COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H]2CCCN(c3cccc[nH+]3)C2)cc1 ZINC000040150767 569493208 /nfs/dbraw/zinc/49/32/08/569493208.db2.gz MVKUKNGYDOXELV-IBGZPJMESA-N 1 2 430.508 4.198 50 0 IIAALO C[C@H](Sc1[nH+]cnc2c1cnn2-c1ccccc1)C(=O)N[C@H]1CCCc2ccccc21 ZINC000009254745 569516395 /nfs/dbraw/zinc/51/63/95/569516395.db2.gz WGKJTUWBWYEMQO-KKSFZXQISA-N 1 2 429.549 4.490 50 0 IIAALO CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)C[NH+]1CCC(OC)CC1 ZINC000009376232 569527356 /nfs/dbraw/zinc/52/73/56/569527356.db2.gz BSKZBJVAUGVITB-UHFFFAOYSA-N 1 2 436.961 4.295 50 0 IIAALO Cc1nn(-c2ccc(C)cc2)c(C)c1NC(=O)C[N@@H+](C)Cc1ccccc1N1CCCC1 ZINC000009547777 569546469 /nfs/dbraw/zinc/54/64/69/569546469.db2.gz RFSNIJGMGXWNBL-UHFFFAOYSA-N 1 2 431.584 4.468 50 0 IIAALO Cc1nn(-c2ccc(C)cc2)c(C)c1NC(=O)C[N@H+](C)Cc1ccccc1N1CCCC1 ZINC000009547777 569546470 /nfs/dbraw/zinc/54/64/70/569546470.db2.gz RFSNIJGMGXWNBL-UHFFFAOYSA-N 1 2 431.584 4.468 50 0 IIAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)n1 ZINC000009572513 569547757 /nfs/dbraw/zinc/54/77/57/569547757.db2.gz OYHLWTACEIICML-UHFFFAOYSA-N 1 2 429.521 4.315 50 0 IIAALO CCNc1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3cc(C)c(OC)cc3C)cc2)n1 ZINC000009572474 569547800 /nfs/dbraw/zinc/54/78/00/569547800.db2.gz CQEAQQVCBPNXOS-UHFFFAOYSA-N 1 2 441.557 4.387 50 0 IIAALO C[N@H+](CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)Cc1ccc(Cl)s1 ZINC000009723380 569563598 /nfs/dbraw/zinc/56/35/98/569563598.db2.gz HCQHQMQNCHKEQF-UHFFFAOYSA-N 1 2 427.957 4.402 50 0 IIAALO C[N@@H+](CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)Cc1ccc(Cl)s1 ZINC000009723380 569563599 /nfs/dbraw/zinc/56/35/99/569563599.db2.gz HCQHQMQNCHKEQF-UHFFFAOYSA-N 1 2 427.957 4.402 50 0 IIAALO Cc1cccn2cc(COc3ccc(C(=O)NCC(=O)Nc4c(C)cccc4C)cc3)[nH+]c12 ZINC000010356039 569581428 /nfs/dbraw/zinc/58/14/28/569581428.db2.gz CTSCWRIGCQHMPF-UHFFFAOYSA-N 1 2 442.519 4.207 50 0 IIAALO COc1cc(OC)cc(C(=O)N(CCCn2cc[nH+]c2)c2nc3ccc(F)cc3s2)c1 ZINC000010381554 569581629 /nfs/dbraw/zinc/58/16/29/569581629.db2.gz JDDQOPPVARORAJ-UHFFFAOYSA-N 1 2 440.500 4.386 50 0 IIAALO CC[N@H+](CCCNC(=O)CN1C(=O)COc2ccc(C(C)(C)C)cc21)c1cccc(C)c1 ZINC000008811814 132294685 /nfs/dbraw/zinc/29/46/85/132294685.db2.gz GJMJTVUJIWZGPH-UHFFFAOYSA-N 1 2 437.584 4.051 50 0 IIAALO CC[N@@H+](CCCNC(=O)CN1C(=O)COc2ccc(C(C)(C)C)cc21)c1cccc(C)c1 ZINC000008811814 132294687 /nfs/dbraw/zinc/29/46/87/132294687.db2.gz GJMJTVUJIWZGPH-UHFFFAOYSA-N 1 2 437.584 4.051 50 0 IIAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(C)cc1)[NH+]1CCN(c3ccccc3)CC1)S2 ZINC000022854551 522535618 /nfs/dbraw/zinc/53/56/18/522535618.db2.gz WCZUBZNVSKXBAF-OAQYLSRUSA-N 1 2 433.581 4.279 50 0 IIAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)NC(C)(C)C)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036043166 523038926 /nfs/dbraw/zinc/03/89/26/523038926.db2.gz BLHMSWAHOPBXEF-QMHKHESXSA-N 1 2 443.563 4.429 50 0 IIAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)NC(C)(C)C)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036043166 523038933 /nfs/dbraw/zinc/03/89/33/523038933.db2.gz BLHMSWAHOPBXEF-QMHKHESXSA-N 1 2 443.563 4.429 50 0 IIAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)NCCc1cccs1)CC2 ZINC000035334211 523050424 /nfs/dbraw/zinc/05/04/24/523050424.db2.gz GNGVNKTZIBBAKD-VWLOTQADSA-N 1 2 436.577 4.072 50 0 IIAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)NCCc1cccs1)CC2 ZINC000035334211 523050431 /nfs/dbraw/zinc/05/04/31/523050431.db2.gz GNGVNKTZIBBAKD-VWLOTQADSA-N 1 2 436.577 4.072 50 0 IIAALO C[N@@H+](Cc1ccccc1)CN1c2ccccc2[C@@]2(SCC(=O)N2c2ccccc2)C1=O ZINC000016188619 523344509 /nfs/dbraw/zinc/34/45/09/523344509.db2.gz MRYFMPZFIAGLJL-RUZDIDTESA-N 1 2 429.545 4.056 50 0 IIAALO C[N@H+](Cc1ccccc1)CN1c2ccccc2[C@@]2(SCC(=O)N2c2ccccc2)C1=O ZINC000016188619 523344516 /nfs/dbraw/zinc/34/45/16/523344516.db2.gz MRYFMPZFIAGLJL-RUZDIDTESA-N 1 2 429.545 4.056 50 0 IIAALO COC(=O)[C@@H](C)[N@H+](CCC(C)C)CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1 ZINC000035844978 523528199 /nfs/dbraw/zinc/52/81/99/523528199.db2.gz CKDADGTWHOBZQN-OAQYLSRUSA-N 1 2 428.573 4.069 50 0 IIAALO COC(=O)[C@@H](C)[N@@H+](CCC(C)C)CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1 ZINC000035844978 523528209 /nfs/dbraw/zinc/52/82/09/523528209.db2.gz CKDADGTWHOBZQN-OAQYLSRUSA-N 1 2 428.573 4.069 50 0 IIAALO C[N@@H+]1C[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000020567735 524025619 /nfs/dbraw/zinc/02/56/19/524025619.db2.gz ZBYFUFMZBYLLLU-NYQDVAGCSA-N 1 2 435.886 4.250 50 0 IIAALO C[N@H+]1C[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000020567735 524025621 /nfs/dbraw/zinc/02/56/21/524025621.db2.gz ZBYFUFMZBYLLLU-NYQDVAGCSA-N 1 2 435.886 4.250 50 0 IIAALO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccsc2)[N@@H+]2CCc3ccccc3C2)cc1F ZINC000022766802 525004612 /nfs/dbraw/zinc/00/46/12/525004612.db2.gz QYRPSOYDFIZADU-QFIPXVFZSA-N 1 2 437.540 4.050 50 0 IIAALO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccsc2)[N@H+]2CCc3ccccc3C2)cc1F ZINC000022766802 525004624 /nfs/dbraw/zinc/00/46/24/525004624.db2.gz QYRPSOYDFIZADU-QFIPXVFZSA-N 1 2 437.540 4.050 50 0 IIAALO COc1ccc([C@@H](NC(=O)C2C[C@H]3CC[C@@H](C2)C32SCCS2)c2[nH+]ccn2C)cc1 ZINC000012541437 525192354 /nfs/dbraw/zinc/19/23/54/525192354.db2.gz WZODYLBFZBDZRD-AQDPXUSMSA-N 1 2 443.638 4.247 50 0 IIAALO Cc1cc(S(=O)(=O)NC[C@H](c2ccsc2)[N@@H+]2CCc3ccccc3C2)ccc1F ZINC000022767529 525410813 /nfs/dbraw/zinc/41/08/13/525410813.db2.gz BSZIIIZVUXCOSE-JOCHJYFZSA-N 1 2 430.570 4.274 50 0 IIAALO Cc1cc(S(=O)(=O)NC[C@H](c2ccsc2)[N@H+]2CCc3ccccc3C2)ccc1F ZINC000022767529 525410823 /nfs/dbraw/zinc/41/08/23/525410823.db2.gz BSZIIIZVUXCOSE-JOCHJYFZSA-N 1 2 430.570 4.274 50 0 IIAALO COc1ccc2c(c1)c(C(=O)C[NH+]1CCN(c3cc(Cl)ccc3C)CC1)c(C)n2C ZINC000035945993 525600619 /nfs/dbraw/zinc/60/06/19/525600619.db2.gz HWXYBFJNSJHSDS-UHFFFAOYSA-N 1 2 425.960 4.462 50 0 IIAALO COc1ccc2c(c1)c(C(=O)NC[C@@H](c1cccs1)[NH+]1CCOCC1)c(C)n2C1CC1 ZINC000012608266 525601737 /nfs/dbraw/zinc/60/17/37/525601737.db2.gz YWOATQXCSRCRDL-NRFANRHFSA-N 1 2 439.581 4.158 50 0 IIAALO C[C@@H]1S[C@]2(c3ccccc3N(C[NH+]3CCCCC3)C2=O)N(c2cccc(Cl)c2)C1=O ZINC000012416930 525625688 /nfs/dbraw/zinc/62/56/88/525625688.db2.gz FWCUDIPRIOFEOS-HJPURHCSSA-N 1 2 441.984 4.451 50 0 IIAALO Cc1cc2nnc(S[C@H](C)C(=O)N3CC[NH+](Cc4ccccc4)CC3)n2c2ccccc12 ZINC000021486390 525687870 /nfs/dbraw/zinc/68/78/70/525687870.db2.gz UOYOUJLKPUTQKD-LJQANCHMSA-N 1 2 445.592 4.016 50 0 IIAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)cc1 ZINC000012775699 525757269 /nfs/dbraw/zinc/75/72/69/525757269.db2.gz ZNSFGIWUELNKMM-JOCHJYFZSA-N 1 2 439.556 4.145 50 0 IIAALO COc1cccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3cc(C)ccc3C)CC2)c1 ZINC000035887470 525804426 /nfs/dbraw/zinc/80/44/26/525804426.db2.gz AHYHJUYVXVEIKL-UHFFFAOYSA-N 1 2 444.579 4.272 50 0 IIAALO C[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)[NH+]1CCN(c2ccccc2O)CC1 ZINC000024979914 526138100 /nfs/dbraw/zinc/13/81/00/526138100.db2.gz GQLBPUTUYIDROX-CYBMUJFWSA-N 1 2 427.854 4.214 50 0 IIAALO Fc1ccc(-c2nnc(SCc3ccc4ccccc4n3)n2CC[NH+]2CCOCC2)cc1 ZINC000012516859 526318404 /nfs/dbraw/zinc/31/84/04/526318404.db2.gz JSNZVUNXFUOYGU-UHFFFAOYSA-N 1 2 449.555 4.257 50 0 IIAALO Cc1noc(C)c1COc1ccc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000020616062 526519442 /nfs/dbraw/zinc/51/94/42/526519442.db2.gz XCHFXRBEOJVPLP-UHFFFAOYSA-N 1 2 439.943 4.482 50 0 IIAALO O=C(CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)NCCc1cn2ccccc2[nH+]1 ZINC000012431799 526663857 /nfs/dbraw/zinc/66/38/57/526663857.db2.gz XWCOLDWVAHVTML-UHFFFAOYSA-N 1 2 449.942 4.132 50 0 IIAALO O=C(C[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)NC[C@@H]1OCCc2ccccc21 ZINC000012099348 526823966 /nfs/dbraw/zinc/82/39/66/526823966.db2.gz OBZXAGHFOPRKEZ-IZZNHLLZSA-N 1 2 446.522 4.192 50 0 IIAALO O=C(C[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)NC[C@@H]1OCCc2ccccc21 ZINC000012099348 526823972 /nfs/dbraw/zinc/82/39/72/526823972.db2.gz OBZXAGHFOPRKEZ-IZZNHLLZSA-N 1 2 446.522 4.192 50 0 IIAALO Cc1[nH+]c2ccccc2n1CCC(=O)NC[C@@H]1Cc2cccc(-c3ncccc3C)c2O1 ZINC000012132136 527164635 /nfs/dbraw/zinc/16/46/35/527164635.db2.gz GEFLORAHRFUSJR-FQEVSTJZSA-N 1 2 426.520 4.225 50 0 IIAALO O=c1[nH]c(=S)n(-c2cccc(C(F)(F)F)c2)c2c1C[N@@H+](CCc1ccccc1)CN2 ZINC000020567559 527437236 /nfs/dbraw/zinc/43/72/36/527437236.db2.gz NOQPJIIHQHHXNB-UHFFFAOYSA-N 1 2 432.471 4.342 50 0 IIAALO O=c1[nH]c(=S)n(-c2cccc(C(F)(F)F)c2)c2c1C[N@H+](CCc1ccccc1)CN2 ZINC000020567559 527437241 /nfs/dbraw/zinc/43/72/41/527437241.db2.gz NOQPJIIHQHHXNB-UHFFFAOYSA-N 1 2 432.471 4.342 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(Cl)cc1 ZINC000012559894 527451096 /nfs/dbraw/zinc/45/10/96/527451096.db2.gz WCEOHLQMJNJBBR-NRFANRHFSA-N 1 2 438.959 4.007 50 0 IIAALO O=c1c2c(nc(SCC[NH+]3CCOCC3)n1-c1ccccc1)sc1c2CCCCC1 ZINC000012783040 527455540 /nfs/dbraw/zinc/45/55/40/527455540.db2.gz SLEWEAOOSKDJPA-UHFFFAOYSA-N 1 2 441.622 4.140 50 0 IIAALO FC(F)(F)Oc1ccc(-n2nnnc2SCc2[nH+]ccn2Cc2ccccc2)cc1 ZINC000040067310 527675730 /nfs/dbraw/zinc/67/57/30/527675730.db2.gz RPLMJNHDSKKROQ-UHFFFAOYSA-N 1 2 432.431 4.098 50 0 IIAALO Cc1ccc(C[N@@H+]2CCc3nc(N4CCOCC4)nc(Oc4ccc(F)cc4)c3C2)cc1 ZINC000034755478 555900461 /nfs/dbraw/zinc/90/04/61/555900461.db2.gz KCUXRSZJZVVXTA-UHFFFAOYSA-N 1 2 434.515 4.111 50 0 IIAALO Cc1ccc(C[N@H+]2CCc3nc(N4CCOCC4)nc(Oc4ccc(F)cc4)c3C2)cc1 ZINC000034755478 555900463 /nfs/dbraw/zinc/90/04/63/555900463.db2.gz KCUXRSZJZVVXTA-UHFFFAOYSA-N 1 2 434.515 4.111 50 0 IIAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)NC(C)C)[N@H+](Cc1cccc(F)c1)CC2 ZINC000034855547 555923950 /nfs/dbraw/zinc/92/39/50/555923950.db2.gz DMSOADFZWXTDGY-HJPURHCSSA-N 1 2 429.536 4.038 50 0 IIAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)NC(C)C)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000034855547 555923952 /nfs/dbraw/zinc/92/39/52/555923952.db2.gz DMSOADFZWXTDGY-HJPURHCSSA-N 1 2 429.536 4.038 50 0 IIAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)NC(C)C)[N@H+](Cc1ccccc1F)CC2 ZINC000034855805 555924227 /nfs/dbraw/zinc/92/42/27/555924227.db2.gz LGWVHBZCCYZRMP-MWTRTKDXSA-N 1 2 429.536 4.038 50 0 IIAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)NC(C)C)[N@@H+](Cc1ccccc1F)CC2 ZINC000034855805 555924232 /nfs/dbraw/zinc/92/42/32/555924232.db2.gz LGWVHBZCCYZRMP-MWTRTKDXSA-N 1 2 429.536 4.038 50 0 IIAALO Cc1cccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)CC[N@H+]2Cc2ccccc2)c1 ZINC000004777052 556011286 /nfs/dbraw/zinc/01/12/86/556011286.db2.gz ITUMAOHXAPOXQA-VWLOTQADSA-N 1 2 427.548 4.237 50 0 IIAALO Cc1cccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)CC[N@@H+]2Cc2ccccc2)c1 ZINC000004777052 556011288 /nfs/dbraw/zinc/01/12/88/556011288.db2.gz ITUMAOHXAPOXQA-VWLOTQADSA-N 1 2 427.548 4.237 50 0 IIAALO COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[nH+]cn3CCc2ccccc2)cc1F ZINC000009129682 556248899 /nfs/dbraw/zinc/24/88/99/556248899.db2.gz SYMGEYDYELLMNW-UHFFFAOYSA-N 1 2 425.485 4.228 50 0 IIAALO O=C(CCn1ccc2cc(Br)ccc21)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000013720309 556289345 /nfs/dbraw/zinc/28/93/45/556289345.db2.gz ODHJTYKUZHJWII-UHFFFAOYSA-N 1 2 442.357 4.265 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)COCc1nc2ccccc2s1)c1ccc(Cl)cc1 ZINC000032772777 556335560 /nfs/dbraw/zinc/33/55/60/556335560.db2.gz WMUCVGYXPYGPNR-FQEVSTJZSA-N 1 2 426.929 4.106 50 0 IIAALO Cc1oc(-c2cccs2)nc1C[N@@H+]1CCC[C@@H](CNC(=O)c2n[nH]c3ccccc32)C1 ZINC000011662697 556343887 /nfs/dbraw/zinc/34/38/87/556343887.db2.gz ROKIMKNFDNEECF-INIZCTEOSA-N 1 2 435.553 4.230 50 0 IIAALO Cc1oc(-c2cccs2)nc1C[N@H+]1CCC[C@@H](CNC(=O)c2n[nH]c3ccccc32)C1 ZINC000011662697 556343889 /nfs/dbraw/zinc/34/38/89/556343889.db2.gz ROKIMKNFDNEECF-INIZCTEOSA-N 1 2 435.553 4.230 50 0 IIAALO CC[C@H](c1nnc(S[C@@H](C)C(=O)N2CCCCCC2)n1Cc1ccccc1)[NH+](C)C ZINC000014022755 556357152 /nfs/dbraw/zinc/35/71/52/556357152.db2.gz YTJKJPNONQZPBB-AZUAARDMSA-N 1 2 429.634 4.222 50 0 IIAALO C[C@H]1CCC[N@H+](Cc2csc(NC(=O)COc3ccc(Br)cc3F)n2)C1 ZINC000012993728 556429765 /nfs/dbraw/zinc/42/97/65/556429765.db2.gz GTMCACJANBTXFK-LBPRGKRZSA-N 1 2 442.354 4.294 50 0 IIAALO C[C@H]1CCC[N@@H+](Cc2csc(NC(=O)COc3ccc(Br)cc3F)n2)C1 ZINC000012993728 556429767 /nfs/dbraw/zinc/42/97/67/556429767.db2.gz GTMCACJANBTXFK-LBPRGKRZSA-N 1 2 442.354 4.294 50 0 IIAALO c1cnn(-c2ccc(CSc3nnc(C[NH+]4CCCC4)n3Cc3ccccc3)cc2)c1 ZINC000029120086 556467798 /nfs/dbraw/zinc/46/77/98/556467798.db2.gz HGODAFZWQQYZGZ-UHFFFAOYSA-N 1 2 430.581 4.400 50 0 IIAALO Cc1nc(C[N@@H+](C)Cc2ccc(OCCN(C)C(=O)c3cccc(F)c3)cc2)cs1 ZINC000014990462 556474802 /nfs/dbraw/zinc/47/48/02/556474802.db2.gz ULZQUXRAFOVEPF-UHFFFAOYSA-N 1 2 427.545 4.374 50 0 IIAALO Cc1nc(C[N@H+](C)Cc2ccc(OCCN(C)C(=O)c3cccc(F)c3)cc2)cs1 ZINC000014990462 556474805 /nfs/dbraw/zinc/47/48/05/556474805.db2.gz ULZQUXRAFOVEPF-UHFFFAOYSA-N 1 2 427.545 4.374 50 0 IIAALO O=C(NCc1cccnc1-n1cc[nH+]c1)c1cccnc1Nc1cccc(C(F)(F)F)c1 ZINC000029910813 556486322 /nfs/dbraw/zinc/48/63/22/556486322.db2.gz HCRWIHLDRVYZAU-UHFFFAOYSA-N 1 2 438.413 4.355 50 0 IIAALO COc1ccc(-c2nc(C(=O)N3CC[NH+](Cc4cccc(C)c4)CC3)cs2)cc1OC ZINC000030019590 556489533 /nfs/dbraw/zinc/48/95/33/556489533.db2.gz TZASMDISQUPLBL-UHFFFAOYSA-N 1 2 437.565 4.094 50 0 IIAALO O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)Nc1ccc(-c2ccccc2)cc1 ZINC000013164325 556496051 /nfs/dbraw/zinc/49/60/51/556496051.db2.gz PEOGSUNDWCKPMT-UHFFFAOYSA-N 1 2 426.520 4.272 50 0 IIAALO Cc1nonc1N1CC[NH+](Cc2cn(-c3cccc(C)c3)nc2-c2cccc(F)c2)CC1 ZINC000015076419 556499115 /nfs/dbraw/zinc/49/91/15/556499115.db2.gz BNDXYGSXPNITAB-UHFFFAOYSA-N 1 2 432.503 4.000 50 0 IIAALO COc1ccc(Br)cc1C[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000032888431 556511096 /nfs/dbraw/zinc/51/10/96/556511096.db2.gz APIAHUGUOBCYSH-UHFFFAOYSA-N 1 2 446.341 4.324 50 0 IIAALO Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(c4cc(C)[nH+]c(C(C)C)n4)CC3)cc12 ZINC000015593809 556536440 /nfs/dbraw/zinc/53/64/40/556536440.db2.gz QSTRHVUROMHXDS-UHFFFAOYSA-N 1 2 440.617 4.246 50 0 IIAALO CCCCn1c(SCc2nc3sc(C)c(C)c3c(=O)[nH]2)nnc1[C@H](CC)[NH+](C)C ZINC000015613800 556537912 /nfs/dbraw/zinc/53/79/12/556537912.db2.gz XQHYTTBKZWFUCP-AWEZNQCLSA-N 1 2 434.635 4.298 50 0 IIAALO C[N@@H+]1C[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000013654131 556545710 /nfs/dbraw/zinc/54/57/10/556545710.db2.gz JSHDBMIVKDWATG-UTSGNWPNSA-N 1 2 435.886 4.250 50 0 IIAALO C[N@H+]1C[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000013654131 556545712 /nfs/dbraw/zinc/54/57/12/556545712.db2.gz JSHDBMIVKDWATG-UTSGNWPNSA-N 1 2 435.886 4.250 50 0 IIAALO COc1ccc(OC)c([C@@H](C)NC(=O)C[N@H+](Cc2cccc(C)c2)Cc2ccccn2)c1 ZINC000072308333 556566222 /nfs/dbraw/zinc/56/62/22/556566222.db2.gz PRTMJXKLEKSFTR-HXUWFJFHSA-N 1 2 433.552 4.287 50 0 IIAALO COc1ccc(OC)c([C@@H](C)NC(=O)C[N@@H+](Cc2cccc(C)c2)Cc2ccccn2)c1 ZINC000072308333 556566224 /nfs/dbraw/zinc/56/62/24/556566224.db2.gz PRTMJXKLEKSFTR-HXUWFJFHSA-N 1 2 433.552 4.287 50 0 IIAALO COc1ccc(Cl)cc1NC(=O)c1c(NC(=O)C[NH+]2CCCC2)sc2c1CCC2 ZINC000015946663 556567818 /nfs/dbraw/zinc/56/78/18/556567818.db2.gz LGXUQAXSGMGMNW-UHFFFAOYSA-N 1 2 433.961 4.185 50 0 IIAALO C[C@H](c1ccc([S@@](C)=O)cc1)[N@H+](C)CC(=O)Nc1cc(C2CC2)nn1-c1ccccc1 ZINC000072311060 556577327 /nfs/dbraw/zinc/57/73/27/556577327.db2.gz SBCGDCXMJAULFO-INZIPBBXSA-N 1 2 436.581 4.119 50 0 IIAALO C[C@H](c1ccc([S@@](C)=O)cc1)[N@@H+](C)CC(=O)Nc1cc(C2CC2)nn1-c1ccccc1 ZINC000072311060 556577328 /nfs/dbraw/zinc/57/73/28/556577328.db2.gz SBCGDCXMJAULFO-INZIPBBXSA-N 1 2 436.581 4.119 50 0 IIAALO CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3[nH]c(C4CCCCC4)[nH+]c3c2)cc1 ZINC000072310006 556577640 /nfs/dbraw/zinc/57/76/40/556577640.db2.gz TZIJBAZPSLGMFN-UHFFFAOYSA-N 1 2 426.542 4.113 50 0 IIAALO Cn1cc[nH+]c1[C@H](NC(=O)Cc1cc(Cl)c2c(c1)OCCCO2)c1ccc(Cl)cc1 ZINC000016263231 556595355 /nfs/dbraw/zinc/59/53/55/556595355.db2.gz BRVIKLHBSRSSNP-HXUWFJFHSA-N 1 2 446.334 4.337 50 0 IIAALO O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CC[NH+](CCc2ccccc2)CC1 ZINC000017098648 556663587 /nfs/dbraw/zinc/66/35/87/556663587.db2.gz WLTLVHWEPZSZDV-UHFFFAOYSA-N 1 2 433.788 4.196 50 0 IIAALO Cc1c2cc3c(cc2oc(=O)c1CC(=O)N1CCc2[nH]c[nH+]c2C1)occ3-c1ccccc1 ZINC000013551971 556697017 /nfs/dbraw/zinc/69/70/17/556697017.db2.gz PLGMQPVIVHTXQA-UHFFFAOYSA-N 1 2 439.471 4.365 50 0 biogenic IIAALO Cc1c2cc3c(cc2oc(=O)c1CC(=O)N1CCc2[nH+]c[nH]c2C1)occ3-c1ccccc1 ZINC000013551971 556697019 /nfs/dbraw/zinc/69/70/19/556697019.db2.gz PLGMQPVIVHTXQA-UHFFFAOYSA-N 1 2 439.471 4.365 50 0 biogenic IIAALO COc1ccc(-n2c(SCC(=O)c3ccc[nH]3)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000005635824 556841051 /nfs/dbraw/zinc/84/10/51/556841051.db2.gz SXWBGHKXNRWQJE-INIZCTEOSA-N 1 2 425.558 4.126 50 0 IIAALO Cc1ccc2[nH]c(N3CCC[C@@H](C(=O)NCc4cccc(Br)c4)C3)[nH+]c2c1 ZINC000033072220 556852015 /nfs/dbraw/zinc/85/20/15/556852015.db2.gz PAGXADYPOIFJDX-MRXNPFEDSA-N 1 2 427.346 4.167 50 0 IIAALO Cc1ccc2[nH+]c(N3CCC[C@@H](C(=O)NCc4cccc(Br)c4)C3)[nH]c2c1 ZINC000033072220 556852017 /nfs/dbraw/zinc/85/20/17/556852017.db2.gz PAGXADYPOIFJDX-MRXNPFEDSA-N 1 2 427.346 4.167 50 0 IIAALO COc1cc(C)c(S(=O)(=O)Nc2ccc(Nc3nc(N(C)C)cc(C)[nH+]3)cc2)cc1C ZINC000033078174 556853078 /nfs/dbraw/zinc/85/30/78/556853078.db2.gz WASUJYOADKPDHA-UHFFFAOYSA-N 1 2 441.557 4.021 50 0 IIAALO Clc1ccc(Cn2c3ccccc3c3nnc(SCC[NH+]4CCOCC4)nc32)cc1 ZINC000019797020 556916315 /nfs/dbraw/zinc/91/63/15/556916315.db2.gz NCYQTUBUYHCIRB-UHFFFAOYSA-N 1 2 439.972 4.106 50 0 IIAALO COc1ccc(C[NH+]2CCN(C(=O)COc3ccc(-c4ccccc4)cc3)CC2)c(OC)c1 ZINC000019888699 556938516 /nfs/dbraw/zinc/93/85/16/556938516.db2.gz RGMDMIWNVCZQAN-UHFFFAOYSA-N 1 2 446.547 4.094 50 0 IIAALO COc1ccc(C[NH+]2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c(OC)c1 ZINC000019904708 556942383 /nfs/dbraw/zinc/94/23/83/556942383.db2.gz YRLIGRONCZURLA-UHFFFAOYSA-N 1 2 430.548 4.180 50 0 IIAALO COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1C[NH+]1CCOCC1 ZINC000020033226 556969158 /nfs/dbraw/zinc/96/91/58/556969158.db2.gz ZMTHQTUJRUFQPI-RUZDIDTESA-N 1 2 447.510 4.438 50 0 IIAALO O=C(CN1CC[NH+](Cc2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000020146343 556990623 /nfs/dbraw/zinc/99/06/23/556990623.db2.gz ZNYZAEGMADSLPD-UHFFFAOYSA-N 1 2 447.966 4.327 50 0 IIAALO CSc1nc2sc3c(c2c(SCC(=O)Nc2cccc(C)c2)n1)CC[N@@H+](C)C3 ZINC000020394674 557013098 /nfs/dbraw/zinc/01/30/98/557013098.db2.gz ZVLIUMFZUOASKW-UHFFFAOYSA-N 1 2 430.624 4.440 50 0 IIAALO CSc1nc2sc3c(c2c(SCC(=O)Nc2cccc(C)c2)n1)CC[N@H+](C)C3 ZINC000020394674 557013100 /nfs/dbraw/zinc/01/31/00/557013100.db2.gz ZVLIUMFZUOASKW-UHFFFAOYSA-N 1 2 430.624 4.440 50 0 IIAALO CSc1nc2sc3c(c2c(SCC(=O)Nc2ccccc2C)n1)CC[N@@H+](C)C3 ZINC000020395328 557013512 /nfs/dbraw/zinc/01/35/12/557013512.db2.gz FSAFXPWUROWYCG-UHFFFAOYSA-N 1 2 430.624 4.440 50 0 IIAALO CSc1nc2sc3c(c2c(SCC(=O)Nc2ccccc2C)n1)CC[N@H+](C)C3 ZINC000020395328 557013515 /nfs/dbraw/zinc/01/35/15/557013515.db2.gz FSAFXPWUROWYCG-UHFFFAOYSA-N 1 2 430.624 4.440 50 0 IIAALO CCOC(=O)C1CC[NH+]([C@H](c2ccc(C(C)C)cc2)C2Sc3nc(C)nn3C2=O)CC1 ZINC000023157163 557029926 /nfs/dbraw/zinc/02/99/26/557029926.db2.gz HLMKQPCDVLZVDM-LJQANCHMSA-N 1 2 442.585 4.293 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](Cc1nc(-c3ccccn3)no1)CC2 ZINC000048273510 557051118 /nfs/dbraw/zinc/05/11/18/557051118.db2.gz CYHZAOFPZGZBFY-QFIPXVFZSA-N 1 2 434.521 4.358 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](Cc1nc(-c3ccccn3)no1)CC2 ZINC000048273510 557051122 /nfs/dbraw/zinc/05/11/22/557051122.db2.gz CYHZAOFPZGZBFY-QFIPXVFZSA-N 1 2 434.521 4.358 50 0 IIAALO O=C(NC1(c2ccc(Br)cc2)CCOCC1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000048325608 557066273 /nfs/dbraw/zinc/06/62/73/557066273.db2.gz AZQMYMVYAUITMZ-UHFFFAOYSA-N 1 2 426.314 4.071 50 0 IIAALO O=C(CC[N@@H+]1CCO[C@H](c2ccc(F)cc2)C1)Nc1ccc(Br)cc1F ZINC000023186590 557071814 /nfs/dbraw/zinc/07/18/14/557071814.db2.gz KADJURDAQQACEW-SFHVURJKSA-N 1 2 425.273 4.129 50 0 IIAALO O=C(CC[N@H+]1CCO[C@H](c2ccc(F)cc2)C1)Nc1ccc(Br)cc1F ZINC000023186590 557071819 /nfs/dbraw/zinc/07/18/19/557071819.db2.gz KADJURDAQQACEW-SFHVURJKSA-N 1 2 425.273 4.129 50 0 IIAALO CCOC(=O)[C@H](C)[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)[C@H](C)CC ZINC000004752040 557076582 /nfs/dbraw/zinc/07/65/82/557076582.db2.gz MEDXIJAZHCJOLO-CTNGQTDRSA-N 1 2 428.573 4.211 50 0 IIAALO CCOC(=O)[C@H](C)[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)[C@H](C)CC ZINC000004752040 557076587 /nfs/dbraw/zinc/07/65/87/557076587.db2.gz MEDXIJAZHCJOLO-CTNGQTDRSA-N 1 2 428.573 4.211 50 0 IIAALO CSc1ccccc1NC(=O)CSc1nnc(CCc2[nH]c3ccccc3[nH+]2)o1 ZINC000049028986 557088594 /nfs/dbraw/zinc/08/85/94/557088594.db2.gz LESVYBAAHHRKPI-UHFFFAOYSA-N 1 2 425.539 4.184 50 0 IIAALO COc1ccc(Cl)cc1NC(=O)C[NH+]1CCC(c2nc(-c3ccc(F)cc3)no2)CC1 ZINC000049403441 557098924 /nfs/dbraw/zinc/09/89/24/557098924.db2.gz PRDGUDFKTJEWJE-UHFFFAOYSA-N 1 2 444.894 4.356 50 0 IIAALO O=C(c1cc(-c2cccnc2)nc2ccccc21)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000023641894 557102229 /nfs/dbraw/zinc/10/22/29/557102229.db2.gz UPCIGMDCLWNPKZ-UHFFFAOYSA-N 1 2 438.531 4.134 50 0 IIAALO Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CC[NH+](Cc2ccncc2)CC1 ZINC000023800977 557116421 /nfs/dbraw/zinc/11/64/21/557116421.db2.gz HYBBPCDKARDMGW-UHFFFAOYSA-N 1 2 437.547 4.201 50 0 IIAALO O=C(C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1)N(Cc1ccco1)C1=CCCCC1 ZINC000023805306 557117098 /nfs/dbraw/zinc/11/70/98/557117098.db2.gz VEMHHAVSWXJTRU-UHFFFAOYSA-N 1 2 448.489 4.302 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](Cc1cc(=O)n3cccc(C)c3n1)CC2 ZINC000023882524 557123181 /nfs/dbraw/zinc/12/31/81/557123181.db2.gz GWPSIDLSPHWBHU-DEOSSOPVSA-N 1 2 447.560 4.229 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](Cc1cc(=O)n3cccc(C)c3n1)CC2 ZINC000023882524 557123186 /nfs/dbraw/zinc/12/31/86/557123186.db2.gz GWPSIDLSPHWBHU-DEOSSOPVSA-N 1 2 447.560 4.229 50 0 IIAALO CCN(C(=O)[C@H](C)Sc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)c1ccccc1 ZINC000023937313 557126927 /nfs/dbraw/zinc/12/69/27/557126927.db2.gz KFZYMGBFDSKJIV-FQEVSTJZSA-N 1 2 449.624 4.456 50 0 IIAALO Cc1cc(CSc2ccccc2C(=O)NCc2ccccc2C[NH+]2CCOCC2)no1 ZINC000023995221 557130868 /nfs/dbraw/zinc/13/08/68/557130868.db2.gz GQDDERDEMDVNHE-UHFFFAOYSA-N 1 2 437.565 4.038 50 0 IIAALO Cc1cccn2cc(-c3ccccc3NC(=O)[C@H]3CC(=O)N(c4cccc(F)c4)C3)[nH+]c12 ZINC000206901937 557165653 /nfs/dbraw/zinc/16/56/53/557165653.db2.gz RSRVBWDCNSRHSK-KRWDZBQOSA-N 1 2 428.467 4.440 50 0 IIAALO Cc1ccc2[nH+]c(COc3ccc(C(=O)N(C)Cc4ccc5c(c4)OCCO5)cc3)cn2c1 ZINC000024924480 557179412 /nfs/dbraw/zinc/17/94/12/557179412.db2.gz OHQXNMMXFBVALY-UHFFFAOYSA-N 1 2 443.503 4.265 50 0 IIAALO Cc1ccc(OCC(=O)Nc2nc(C[NH+]3CCC(C)CC3)cs2)c2c1[C@@H](C)CC2=O ZINC000024924960 557179454 /nfs/dbraw/zinc/17/94/54/557179454.db2.gz FVDKUYAFGRGCBP-INIZCTEOSA-N 1 2 427.570 4.391 50 0 IIAALO Cc1c(C(=O)Nc2cccc(Cn3cc[nH+]c3)c2)cnn1-c1ccc(Br)cc1 ZINC000025178841 557198584 /nfs/dbraw/zinc/19/85/84/557198584.db2.gz XPXLGXCBEILHSZ-UHFFFAOYSA-N 1 2 436.313 4.440 50 0 IIAALO O=C(Nc1cccc(Cn2cc[nH+]c2)c1)c1cnn(-c2ccc(F)cc2)c1-n1cccc1 ZINC000025179395 557198597 /nfs/dbraw/zinc/19/85/97/557198597.db2.gz DAYKJAAECBHYMN-UHFFFAOYSA-N 1 2 426.455 4.299 50 0 IIAALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)C1 ZINC000025388902 557206998 /nfs/dbraw/zinc/20/69/98/557206998.db2.gz PHRNKJHVKTWMKZ-GOSISDBHSA-N 1 2 437.565 4.485 50 0 IIAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)C1 ZINC000025388902 557207003 /nfs/dbraw/zinc/20/70/03/557207003.db2.gz PHRNKJHVKTWMKZ-GOSISDBHSA-N 1 2 437.565 4.485 50 0 IIAALO Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC[C@@H](c2ccccc2Cl)[NH+](C)C)cc1 ZINC000024924427 557230288 /nfs/dbraw/zinc/23/02/88/557230288.db2.gz ZUWZGLSTBNNLOC-IBGZPJMESA-N 1 2 444.004 4.379 50 0 IIAALO COc1cc(C[N@H+](C)[C@@H](C)c2nc(N)nc(Nc3ccccc3)n2)ccc1OC(F)F ZINC000027350863 557260703 /nfs/dbraw/zinc/26/07/03/557260703.db2.gz UXBTZSZUAWFCSW-ZDUSSCGKSA-N 1 2 430.459 4.000 50 0 IIAALO COc1cc(C[N@@H+](C)[C@@H](C)c2nc(N)nc(Nc3ccccc3)n2)ccc1OC(F)F ZINC000027350863 557260708 /nfs/dbraw/zinc/26/07/08/557260708.db2.gz UXBTZSZUAWFCSW-ZDUSSCGKSA-N 1 2 430.459 4.000 50 0 IIAALO CCOC(=O)c1ccc(NC(=O)Nc2ccc3[nH+]c(N4CCOCC4)cc(C)c3c2)cc1 ZINC000032953868 557260842 /nfs/dbraw/zinc/26/08/42/557260842.db2.gz OPOMQYZTMWCQTA-UHFFFAOYSA-N 1 2 434.496 4.201 50 0 IIAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000101228222 557263725 /nfs/dbraw/zinc/26/37/25/557263725.db2.gz WFQRJRRHQJBZPQ-ODAXIHTASA-N 1 2 444.918 4.328 50 0 IIAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000101228222 557263728 /nfs/dbraw/zinc/26/37/28/557263728.db2.gz WFQRJRRHQJBZPQ-ODAXIHTASA-N 1 2 444.918 4.328 50 0 IIAALO COc1cc(/C=C/C(=O)N2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)cc(OC)c1 ZINC000032768817 557315540 /nfs/dbraw/zinc/31/55/40/557315540.db2.gz ZYNSDOCUPFCKKX-VOTSOKGWSA-N 1 2 434.458 4.080 50 0 IIAALO C[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C ZINC000102471277 557324224 /nfs/dbraw/zinc/32/42/24/557324224.db2.gz KWVQAKUXHIUMNS-DRCYAFTPSA-N 1 2 447.624 4.451 50 0 IIAALO O=C(C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CC=C(c2ccccc2)CC1 ZINC000023701460 557371802 /nfs/dbraw/zinc/37/18/02/557371802.db2.gz PHVKYUISTBMWAE-UHFFFAOYSA-N 1 2 429.486 4.143 50 0 IIAALO CCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccc(OC)cc3)CC2)cc1 ZINC000033474309 557400840 /nfs/dbraw/zinc/40/08/40/557400840.db2.gz KAUNWWUBIDJJPK-UHFFFAOYSA-N 1 2 444.579 4.218 50 0 IIAALO Cc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)NC(C)(C)C)CC2)c1Cc1ccccc1F ZINC000096316787 557451608 /nfs/dbraw/zinc/45/16/08/557451608.db2.gz GERZQFISYVZAFU-UHFFFAOYSA-N 1 2 441.595 4.344 50 0 IIAALO COC(=O)C[C@](C)([NH2+]CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1ccccn1 ZINC000225423356 557721759 /nfs/dbraw/zinc/72/17/59/557721759.db2.gz JABVBOCFFJWFKW-SFHVURJKSA-N 1 2 430.719 4.048 50 0 IIAALO COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)c1noc([C@@H](c2ccccc2)[NH+](C)C)n1 ZINC000225631361 557754647 /nfs/dbraw/zinc/75/46/47/557754647.db2.gz SIYCBEFRTULGTL-WOJBJXKFSA-N 1 2 438.528 4.343 50 0 IIAALO O=S(=O)(NC[C@@H](c1ccc(F)cc1F)[NH+]1CCCC1)c1cc(Cl)ccc1Cl ZINC000238950233 557842175 /nfs/dbraw/zinc/84/21/75/557842175.db2.gz XGSIEJKLFVQFRL-KRWDZBQOSA-N 1 2 435.323 4.387 50 0 IIAALO CCn1c(=O)cc(SCC(=O)NCCC[N@H+](CC)c2cccc(C)c2)c2ccccc21 ZINC000008598717 562954443 /nfs/dbraw/zinc/95/44/43/562954443.db2.gz SDVMFJFZZIPSIN-UHFFFAOYSA-N 1 2 437.609 4.455 50 0 IIAALO CCn1c(=O)cc(SCC(=O)NCCC[N@@H+](CC)c2cccc(C)c2)c2ccccc21 ZINC000008598717 562954444 /nfs/dbraw/zinc/95/44/44/562954444.db2.gz SDVMFJFZZIPSIN-UHFFFAOYSA-N 1 2 437.609 4.455 50 0 IIAALO CC[C@H](c1nnc(SCC(=O)Nc2c(F)cccc2F)n1Cc1ccccc1)[NH+](C)C ZINC000009375768 562969708 /nfs/dbraw/zinc/96/97/08/562969708.db2.gz IOEWFFONHMBPLT-GOSISDBHSA-N 1 2 445.539 4.348 50 0 IIAALO NC(=O)C1(Nc2ccc(Cl)cc2)CC[NH+](Cc2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000263640049 568737436 /nfs/dbraw/zinc/73/74/36/568737436.db2.gz UYHMWULSLJXGCR-UHFFFAOYSA-N 1 2 447.288 4.339 50 0 IIAALO CCCC[C@]1(c2ccccc2)NC(=O)N(C[N@H+](C)CCOc2ccccc2Cl)C1=O ZINC000016047056 568868829 /nfs/dbraw/zinc/86/88/29/568868829.db2.gz ZDMMFCNIUPQKGQ-HSZRJFAPSA-N 1 2 429.948 4.246 50 0 IIAALO CCCC[C@]1(c2ccccc2)NC(=O)N(C[N@@H+](C)CCOc2ccccc2Cl)C1=O ZINC000016047056 568868831 /nfs/dbraw/zinc/86/88/31/568868831.db2.gz ZDMMFCNIUPQKGQ-HSZRJFAPSA-N 1 2 429.948 4.246 50 0 IIAALO CC[C@@H](C)CN1C(=O)[C@H](CC(C)C)[NH2+]C12CCN(C(=S)Nc1cccc(C)c1)CC2 ZINC000036032782 568943881 /nfs/dbraw/zinc/94/38/81/568943881.db2.gz SVAQYOLEMLLBOS-NQIIRXRSSA-N 1 2 430.662 4.377 50 0 IIAALO O=C(Nc1ccc(F)cc1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036311158 568996894 /nfs/dbraw/zinc/99/68/94/568996894.db2.gz DHGUPIUUEVYGRF-QFIPXVFZSA-N 1 2 443.950 4.434 50 0 IIAALO O=C(Nc1cccc(Cl)c1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000036311574 568998054 /nfs/dbraw/zinc/99/80/54/568998054.db2.gz LYJVGUYQEDYCJW-QFIPXVFZSA-N 1 2 443.950 4.434 50 0 IIAALO O=C(c1csc(Nc2ccc(OC(F)F)cc2)n1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000036704668 569134242 /nfs/dbraw/zinc/13/42/42/569134242.db2.gz VJJRLPAPXOSMHW-UHFFFAOYSA-N 1 2 444.507 4.446 50 0 IIAALO CC[C@@H](c1nnc(SCC(=O)NC2CCCCCC2)n1Cc1ccccc1)[NH+](C)C ZINC000007167726 569137647 /nfs/dbraw/zinc/13/76/47/569137647.db2.gz IQFAERSVVWPODI-FQEVSTJZSA-N 1 2 429.634 4.270 50 0 IIAALO C[C@H](c1nnc(S[C@@H](C)C(=O)NCC2CCCCC2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009953813 569151054 /nfs/dbraw/zinc/15/10/54/569151054.db2.gz RLOUZPYESKULJY-CVEARBPZSA-N 1 2 433.597 4.206 50 0 IIAALO C[C@H](Sc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)C(=O)N1c2ccccc2C[C@@H]1C ZINC000013295091 569154881 /nfs/dbraw/zinc/15/48/81/569154881.db2.gz BGUICRCMLNKSOV-GJZGRUSLSA-N 1 2 433.512 4.413 50 0 IIAALO COc1cc(OC)c(NC(=O)N2CC[NH+](Cc3ccccc3OC(C)C)CC2)cc1Cl ZINC000013323157 569155088 /nfs/dbraw/zinc/15/50/88/569155088.db2.gz ZSURUUYADSHIPM-UHFFFAOYSA-N 1 2 447.963 4.494 50 0 IIAALO COc1ccc(C(=O)Nc2ccc(Nc3nc(N4CCCC4)cc(C)[nH+]3)cc2)cc1OC ZINC000017013264 569170855 /nfs/dbraw/zinc/17/08/55/569170855.db2.gz LEIAMNDMCGNNEC-UHFFFAOYSA-N 1 2 433.512 4.398 50 0 IIAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1Cc1ccc(F)cc1 ZINC000037399026 569194183 /nfs/dbraw/zinc/19/41/83/569194183.db2.gz BWDXCZWMECOFBS-UHFFFAOYSA-N 1 2 436.506 4.179 50 0 IIAALO Cn1cc[nH+]c1-c1cccc(NC(=O)NC(C)(C)COc2ncccc2Br)c1 ZINC000095456151 569368827 /nfs/dbraw/zinc/36/88/27/569368827.db2.gz UISVDTQWCASPAN-UHFFFAOYSA-N 1 2 444.333 4.224 50 0 IIAALO FC(F)(F)c1cccc([C@H](Nc2[nH+]cnc3c2cnn3-c2ccccc2)c2nc[nH]n2)c1 ZINC000096011399 569379700 /nfs/dbraw/zinc/37/97/00/569379700.db2.gz WKJGOHRKLIKJFV-KRWDZBQOSA-N 1 2 436.401 4.154 50 0 IIAALO O=C(C[NH+]1CCN(c2ccccc2)CC1)N[C@@H]1Cc2ccccc2Sc2ccccc21 ZINC000096235452 569387864 /nfs/dbraw/zinc/38/78/64/569387864.db2.gz KMHQMICCFBRBTG-HSZRJFAPSA-N 1 2 429.589 4.373 50 0 IIAALO O=C(C[C@H](c1c[nH]c2ccccc21)c1cccc(C(F)(F)F)c1)NCC[NH+]1CCOCC1 ZINC000096278908 569389232 /nfs/dbraw/zinc/38/92/32/569389232.db2.gz CBHBHIDRBGPFQU-FQEVSTJZSA-N 1 2 445.485 4.157 50 0 IIAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)NC(C)C)CC2)c1Cc1cccc(C(F)(F)F)c1 ZINC000096316737 569392920 /nfs/dbraw/zinc/39/29/20/569392920.db2.gz HVWFXGBJUFNXJK-UHFFFAOYSA-N 1 2 449.521 4.197 50 0 IIAALO CCc1[nH+]c(CC(C)C)nc(N2CCN(C(C)=O)CC2)c1Cc1c(F)cccc1Cl ZINC000096317546 569393537 /nfs/dbraw/zinc/39/35/37/569393537.db2.gz COHVMXKTORBNBD-UHFFFAOYSA-N 1 2 432.971 4.289 50 0 IIAALO Cc1cccc(Cc2c(C)[nH+]c(CC(C)C)nc2N2CCN(C(=O)c3ccco3)CC2)c1 ZINC000096317492 569393542 /nfs/dbraw/zinc/39/35/42/569393542.db2.gz FCIOVOFMCNDSAZ-UHFFFAOYSA-N 1 2 432.568 4.438 50 0 IIAALO Cc1nc(N2CCN(C(=O)NC(C)C)CC2)c(Cc2ccccc2F)c(C(C)(C)C)[nH+]1 ZINC000096318074 569393680 /nfs/dbraw/zinc/39/36/80/569393680.db2.gz BGSOLVPOHPVMQZ-UHFFFAOYSA-N 1 2 427.568 4.052 50 0 IIAALO COc1ccc(-c2cc(C(=O)NCCCCCc3[nH]c4ccccc4[nH+]3)[nH]n2)cc1OC ZINC000096345062 569397011 /nfs/dbraw/zinc/39/70/11/569397011.db2.gz ZKYWXCPLLUHJCO-UHFFFAOYSA-N 1 2 433.512 4.113 50 0 IIAALO C[NH+](C)[C@H](CNc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000096437986 569400663 /nfs/dbraw/zinc/40/06/63/569400663.db2.gz DPYISSUBMSFSEE-JOCHJYFZSA-N 1 2 447.564 4.145 50 0 IIAALO O=c1cc(C[NH+]2CCN(c3ccc(F)cc3)CC2)occ1OCc1ccccc1Cl ZINC000056949971 569428440 /nfs/dbraw/zinc/42/84/40/569428440.db2.gz IMOMTJJHFFTUDT-UHFFFAOYSA-N 1 2 428.891 4.334 50 0 IIAALO COc1ccccc1N1CC[NH+]([C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)CC1 ZINC000057617282 569440310 /nfs/dbraw/zinc/44/03/10/569440310.db2.gz NMUIFXFIOQCHLU-NRFANRHFSA-N 1 2 429.564 4.112 50 0 IIAALO O=C(C[NH+]1CCN(c2ccccc2O)CC1)N(Cc1ccc(F)cc1)C1CCCCC1 ZINC000057756349 569441318 /nfs/dbraw/zinc/44/13/18/569441318.db2.gz SEBFCIGRPIPLKN-UHFFFAOYSA-N 1 2 425.548 4.015 50 0 IIAALO C[C@H](O)CNc1[nH+]c2ccccc2n1CC(=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000003452638 569451693 /nfs/dbraw/zinc/45/16/93/569451693.db2.gz ZVLRVKKSKJGSQC-SFHVURJKSA-N 1 2 430.508 4.047 50 0 IIAALO C[C@@H](c1nnc(SCC(=O)N(C)c2ccccc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000003552135 569453823 /nfs/dbraw/zinc/45/38/23/569453823.db2.gz SEHRSNDWAORQJN-HNNXBMFYSA-N 1 2 429.977 4.298 50 0 IIAALO O=C(C[NH+]1CCC(C(=O)NCc2ccco2)CC1)Nc1ccccc1Sc1ccccc1 ZINC000058434469 569454740 /nfs/dbraw/zinc/45/47/40/569454740.db2.gz UJZFEXUKFSQZHE-UHFFFAOYSA-N 1 2 449.576 4.398 50 0 IIAALO O=S(=O)(Cc1cccc(Cl)c1)NC[C@@H](c1ccco1)[N@@H+]1CCc2ccccc2C1 ZINC000038632644 569465055 /nfs/dbraw/zinc/46/50/55/569465055.db2.gz SQVPMMJPRGJLAN-NRFANRHFSA-N 1 2 430.957 4.152 50 0 IIAALO O=S(=O)(Cc1cccc(Cl)c1)NC[C@@H](c1ccco1)[N@H+]1CCc2ccccc2C1 ZINC000038632644 569465056 /nfs/dbraw/zinc/46/50/56/569465056.db2.gz SQVPMMJPRGJLAN-NRFANRHFSA-N 1 2 430.957 4.152 50 0 IIAALO Cc1cccn2cc(COC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3C)C4=O)[nH+]c12 ZINC000008718932 569471341 /nfs/dbraw/zinc/47/13/41/569471341.db2.gz DTLIPGDFTLEOOM-UHFFFAOYSA-N 1 2 425.444 4.109 50 0 IIAALO O=C(C[N@@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1ccccc1C(=O)NC1CCCC1 ZINC000008778084 569475456 /nfs/dbraw/zinc/47/54/56/569475456.db2.gz ZDSUXRCGJIEDCN-LJQANCHMSA-N 1 2 441.597 4.040 50 0 IIAALO O=C(C[N@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1ccccc1C(=O)NC1CCCC1 ZINC000008778084 569475457 /nfs/dbraw/zinc/47/54/57/569475457.db2.gz ZDSUXRCGJIEDCN-LJQANCHMSA-N 1 2 441.597 4.040 50 0 IIAALO Cc1cc(NC(=O)C[N@@H+](C)Cc2c(C)nn(-c3ccccc3)c2C)n(-c2ccc(C)cc2)n1 ZINC000008883378 569483026 /nfs/dbraw/zinc/48/30/26/569483026.db2.gz AEEPFPXQCIWDPP-UHFFFAOYSA-N 1 2 442.567 4.362 50 0 IIAALO Cc1cc(NC(=O)C[N@H+](C)Cc2c(C)nn(-c3ccccc3)c2C)n(-c2ccc(C)cc2)n1 ZINC000008883378 569483027 /nfs/dbraw/zinc/48/30/27/569483027.db2.gz AEEPFPXQCIWDPP-UHFFFAOYSA-N 1 2 442.567 4.362 50 0 IIAALO COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H]2CCCN(c3cccc[nH+]3)C2)cc1 ZINC000040150766 569493246 /nfs/dbraw/zinc/49/32/46/569493246.db2.gz MVKUKNGYDOXELV-LJQANCHMSA-N 1 2 430.508 4.198 50 0 IIAALO Cc1c2occ(C(C)(C)C)c2cc2c(C)c(CC(=O)NCCCn3cc[nH+]c3)c(=O)oc12 ZINC000009187671 569510403 /nfs/dbraw/zinc/51/04/03/569510403.db2.gz ONFMGJCNMHBWFO-UHFFFAOYSA-N 1 2 435.524 4.399 50 0 IIAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3cccc(C)c3)cc2)n1 ZINC000009572541 569547771 /nfs/dbraw/zinc/54/77/71/569547771.db2.gz LSABFPJCTNXIJM-UHFFFAOYSA-N 1 2 425.558 4.484 50 0 IIAALO C[C@@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)Nc1ccccc1F ZINC000009641052 569555554 /nfs/dbraw/zinc/55/55/54/569555554.db2.gz ASKGMSIQDCNTDH-ZIAGYGMSSA-N 1 2 431.512 4.287 50 0 IIAALO O=C(CSc1ccc(-c2ccc(-n3cc[nH+]c3)cc2)nn1)N1CCCc2ccccc21 ZINC000009712902 569562381 /nfs/dbraw/zinc/56/23/81/569562381.db2.gz JIMDIPGAJMXTEX-UHFFFAOYSA-N 1 2 427.533 4.401 50 0 IIAALO C[C@@H](c1nnc(SCC(=O)NCCC2=CCCCC2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000010037056 569577475 /nfs/dbraw/zinc/57/74/75/569577475.db2.gz NAFBDXVMGKABCY-INIZCTEOSA-N 1 2 431.581 4.128 50 0 IIAALO Cc1cc2sc(N(CCCn3cc[nH+]c3)C(=O)[C@@H]3COc4ccccc4O3)nc2c(C)c1 ZINC000010381601 569581678 /nfs/dbraw/zinc/58/16/78/569581678.db2.gz SXLABWWZJRNHSQ-FQEVSTJZSA-N 1 2 448.548 4.373 50 0 IIAALO CC(=O)Oc1cc2c(C(=O)N3CCN(c4cccc[nH+]4)CC3)c(C)oc2c2ccccc12 ZINC000009253685 132228686 /nfs/dbraw/zinc/22/86/86/132228686.db2.gz CGJAAKRRESAFRP-UHFFFAOYSA-N 1 2 429.476 4.177 50 0 IIAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)NC(C)(C)C)CC2)c1Cc1ccc(Cl)cc1 ZINC000006708154 132278377 /nfs/dbraw/zinc/27/83/77/132278377.db2.gz ZWBVDKNDRMGQCY-UHFFFAOYSA-N 1 2 429.996 4.222 50 0 IIAALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)CCc3ccccc3)CC2)cc1 ZINC000008317380 132281150 /nfs/dbraw/zinc/28/11/50/132281150.db2.gz QYPXKVAQNJAOQA-UHFFFAOYSA-N 1 2 428.580 4.274 50 0 IIAALO Cc1c(=O)c2cccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c2oc1-c1ccccc1 ZINC000009341342 132314081 /nfs/dbraw/zinc/31/40/81/132314081.db2.gz JEHXKVBRMWCCJU-UHFFFAOYSA-N 1 2 425.488 4.126 50 0 IIAALO Cc1cc(N2CCN(CC(=O)N[C@H](C)c3cccc4ccccc43)CC2)nc(C(C)C)[nH+]1 ZINC000012987828 132341492 /nfs/dbraw/zinc/34/14/92/132341492.db2.gz BIJFPFGQAIBDJD-HXUWFJFHSA-N 1 2 431.584 4.061 50 0 IIAALO O=C(C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccccc1C(F)(F)F ZINC000014196031 132356621 /nfs/dbraw/zinc/35/66/21/132356621.db2.gz HKRIFKGREKHTLV-UHFFFAOYSA-N 1 2 431.380 4.485 50 0 IIAALO CC(C)Cn1c(C[N@H+](C)CCc2ccccc2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000020536927 519484558 /nfs/dbraw/zinc/48/45/58/519484558.db2.gz BCUYNSBMJAWKGA-UHFFFAOYSA-N 1 2 425.598 4.188 50 0 IIAALO CC(C)Cn1c(C[N@@H+](C)CCc2ccccc2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000020536927 519484566 /nfs/dbraw/zinc/48/45/66/519484566.db2.gz BCUYNSBMJAWKGA-UHFFFAOYSA-N 1 2 425.598 4.188 50 0 IIAALO CCCNC(=O)N[C@@H](CC)[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccccc1F ZINC000036048513 519885967 /nfs/dbraw/zinc/88/59/67/519885967.db2.gz FBFIMZHEYOUWRD-XUZZJYLKSA-N 1 2 443.563 4.430 50 0 IIAALO CCCNC(=O)N[C@@H](CC)[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccccc1F ZINC000036048513 519885968 /nfs/dbraw/zinc/88/59/68/519885968.db2.gz FBFIMZHEYOUWRD-XUZZJYLKSA-N 1 2 443.563 4.430 50 0 IIAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)C2CC2)c(C)c1 ZINC000020922413 520919329 /nfs/dbraw/zinc/91/93/29/520919329.db2.gz YKQWJXMOYVTJEY-QGZVFWFLSA-N 1 2 441.597 4.330 50 0 IIAALO CC1CCN(c2nnc(-n3cccc3C[NH+]3CCN(c4ccc(F)cc4)CC3)s2)CC1 ZINC000020576410 521051417 /nfs/dbraw/zinc/05/14/17/521051417.db2.gz IUCNXTRMWKTLII-UHFFFAOYSA-N 1 2 440.592 4.026 50 0 IIAALO CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)C[N@@H+]2CCC[C@@H]2C(=O)N(C)C)cc1 ZINC000012739463 521183354 /nfs/dbraw/zinc/18/33/54/521183354.db2.gz VYHLQDYJTZQTCG-HXUWFJFHSA-N 1 2 445.947 4.022 50 0 IIAALO CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)C[N@H+]2CCC[C@@H]2C(=O)N(C)C)cc1 ZINC000012739463 521183362 /nfs/dbraw/zinc/18/33/62/521183362.db2.gz VYHLQDYJTZQTCG-HXUWFJFHSA-N 1 2 445.947 4.022 50 0 IIAALO CCOC(=O)[C@H]1CCC[N@@H+]([C@@H](c2ccc(Cl)cc2)C2Sc3nc(CC)nn3C2=O)C1 ZINC000022853405 521301811 /nfs/dbraw/zinc/30/18/11/521301811.db2.gz PQINHNWEILYLBU-YOEHRIQHSA-N 1 2 448.976 4.077 50 0 IIAALO CCOC(=O)[C@H]1CCC[N@H+]([C@@H](c2ccc(Cl)cc2)C2Sc3nc(CC)nn3C2=O)C1 ZINC000022853405 521301818 /nfs/dbraw/zinc/30/18/18/521301818.db2.gz PQINHNWEILYLBU-YOEHRIQHSA-N 1 2 448.976 4.077 50 0 IIAALO CCOC(=O)c1ccc(N2C(=O)c3ccccc3C(=CNc3[nH+]cccc3C)C2=O)cc1 ZINC000012548767 521484995 /nfs/dbraw/zinc/48/49/95/521484995.db2.gz XFIOFILTDFCRRM-RCCKNPSSSA-N 1 2 427.460 4.207 50 0 IIAALO CCOC(=O)c1sc2nc(C[N@H+](C)Cc3ccc(C(F)(F)F)cc3)nc(N)c2c1C ZINC000012554611 521619008 /nfs/dbraw/zinc/61/90/08/521619008.db2.gz RUXBLFFIPXMQDL-UHFFFAOYSA-N 1 2 438.475 4.409 50 0 IIAALO CCOC(=O)c1sc2nc(C[N@@H+](C)Cc3ccc(C(F)(F)F)cc3)nc(N)c2c1C ZINC000012554611 521619012 /nfs/dbraw/zinc/61/90/12/521619012.db2.gz RUXBLFFIPXMQDL-UHFFFAOYSA-N 1 2 438.475 4.409 50 0 IIAALO CC[NH+]1CCN([C@H](c2ccc(Cl)cc2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000022798454 521692340 /nfs/dbraw/zinc/69/23/40/521692340.db2.gz OWEDDPSLTSGTKW-QGZVFWFLSA-N 1 2 443.960 4.137 50 0 IIAALO CC[N@@H+]1CCc2nc3ccccc3c(C(=O)N(C)CC(=O)Nc3c(C)cc(C)cc3C)c2C1 ZINC000021333303 521725092 /nfs/dbraw/zinc/72/50/92/521725092.db2.gz LGQUDRVUPMGYDT-UHFFFAOYSA-N 1 2 444.579 4.249 50 0 IIAALO CC[N@H+]1CCc2nc3ccccc3c(C(=O)N(C)CC(=O)Nc3c(C)cc(C)cc3C)c2C1 ZINC000021333303 521725093 /nfs/dbraw/zinc/72/50/93/521725093.db2.gz LGQUDRVUPMGYDT-UHFFFAOYSA-N 1 2 444.579 4.249 50 0 IIAALO COC(=O)c1sc2nc(C[N@H+]3C[C@@H](C)O[C@@H](C)C3)ccc2c1NC(=O)C1CCCCC1 ZINC000020450541 522434036 /nfs/dbraw/zinc/43/40/36/522434036.db2.gz VMUJXKHHLKNZDY-GASCZTMLSA-N 1 2 445.585 4.211 50 0 IIAALO COC(=O)c1sc2nc(C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)ccc2c1NC(=O)C1CCCCC1 ZINC000020450541 522434047 /nfs/dbraw/zinc/43/40/47/522434047.db2.gz VMUJXKHHLKNZDY-GASCZTMLSA-N 1 2 445.585 4.211 50 0 IIAALO CCn1c2ccccc2c2cc(/C=C/C(=O)NCc3cc[nH+]c(N4CCOCC4)c3)ccc21 ZINC000069518470 523275631 /nfs/dbraw/zinc/27/56/31/523275631.db2.gz XSDIQWVYSLCDTH-CSKARUKUSA-N 1 2 440.547 4.376 50 0 IIAALO C[N@H+](Cc1ccon1)Cc1ccc(OC[C@H]2CCCN(C(=O)Cc3ccsc3)C2)cc1 ZINC000012331179 523479902 /nfs/dbraw/zinc/47/99/02/523479902.db2.gz ZTZTWNVRRMKDIR-NRFANRHFSA-N 1 2 439.581 4.228 50 0 IIAALO C[N@@H+](Cc1ccon1)Cc1ccc(OC[C@H]2CCCN(C(=O)Cc3ccsc3)C2)cc1 ZINC000012331179 523479913 /nfs/dbraw/zinc/47/99/13/523479913.db2.gz ZTZTWNVRRMKDIR-NRFANRHFSA-N 1 2 439.581 4.228 50 0 IIAALO COc1ccc(Br)c(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)c1 ZINC000021600960 523481768 /nfs/dbraw/zinc/48/17/68/523481768.db2.gz GCJCIJKBQIMIIT-KRWDZBQOSA-N 1 2 434.721 4.364 50 0 IIAALO CCc1c(C)[nH+]c(-c2ccc(C)cc2)nc1N1CCN(C(=O)c2ccccc2OC)CC1 ZINC000035890019 523708369 /nfs/dbraw/zinc/70/83/69/523708369.db2.gz UBOLOVNSYQZYAA-UHFFFAOYSA-N 1 2 430.552 4.294 50 0 IIAALO CCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccc(F)cc3)CC2)cc1 ZINC000035887564 523886469 /nfs/dbraw/zinc/88/64/69/523886469.db2.gz KSGOBFZWALKAAM-UHFFFAOYSA-N 1 2 432.543 4.348 50 0 IIAALO Cc1ccc(C)c(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3ccccc3F)CC2)c1 ZINC000035887447 524109980 /nfs/dbraw/zinc/10/99/80/524109980.db2.gz SKHAOLJSFUQWIW-UHFFFAOYSA-N 1 2 432.543 4.403 50 0 IIAALO Cc1ccc(C)c(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccccc2)CC3)c1 ZINC000020467735 524136738 /nfs/dbraw/zinc/13/67/38/524136738.db2.gz CSICGBPOUZSLDJ-UHFFFAOYSA-N 1 2 434.565 4.088 50 0 IIAALO Cc1ccc(C)c(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccccc2)CC3)c1 ZINC000020467735 524136753 /nfs/dbraw/zinc/13/67/53/524136753.db2.gz CSICGBPOUZSLDJ-UHFFFAOYSA-N 1 2 434.565 4.088 50 0 IIAALO C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000012550398 524159820 /nfs/dbraw/zinc/15/98/20/524159820.db2.gz POOQJUGIXFLEHP-LXGFQCHUSA-N 1 2 435.534 4.301 50 0 IIAALO C[C@@H]1CCC[N@H+](Cc2csc(NC(=O)c3ccccc3I)n2)C1 ZINC000012793520 524237483 /nfs/dbraw/zinc/23/74/83/524237483.db2.gz SGZHEDBTTAINFE-GFCCVEGCSA-N 1 2 441.338 4.232 50 0 IIAALO C[C@@H]1CCC[N@@H+](Cc2csc(NC(=O)c3ccccc3I)n2)C1 ZINC000012793520 524237488 /nfs/dbraw/zinc/23/74/88/524237488.db2.gz SGZHEDBTTAINFE-GFCCVEGCSA-N 1 2 441.338 4.232 50 0 IIAALO COc1ccccc1C(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2cc(C)ccc2C)CC1 ZINC000035887478 524343581 /nfs/dbraw/zinc/34/35/81/524343581.db2.gz JIKRGOMCLWWHOD-UHFFFAOYSA-N 1 2 444.579 4.272 50 0 IIAALO COc1ccc(OC)c(C[N@@H+]2CCOc3ccc([C@@](C)(O)COc4ccccc4)cc3C2)c1 ZINC000012135616 524827020 /nfs/dbraw/zinc/82/70/20/524827020.db2.gz ARDKLIDOZVZLSR-MHZLTWQESA-N 1 2 449.547 4.385 50 0 IIAALO COc1ccc(OC)c(C[N@H+]2CCOc3ccc([C@@](C)(O)COc4ccccc4)cc3C2)c1 ZINC000012135616 524827032 /nfs/dbraw/zinc/82/70/32/524827032.db2.gz ARDKLIDOZVZLSR-MHZLTWQESA-N 1 2 449.547 4.385 50 0 IIAALO Cc1cccc2nc(C[NH2+]Cc3c(C(=O)N4CCCCCCC4)nc4sccn34)cn21 ZINC000012433749 524987231 /nfs/dbraw/zinc/98/72/31/524987231.db2.gz LJNLZZRVJJSRSB-UHFFFAOYSA-N 1 2 436.585 4.048 50 0 IIAALO Cc1ccccc1NC(=O)C[N@@H+]1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000021392926 525235655 /nfs/dbraw/zinc/23/56/55/525235655.db2.gz XSSHPIKXDCHNSI-UHFFFAOYSA-N 1 2 426.870 4.213 50 0 IIAALO Cc1ccccc1NC(=O)C[N@H+]1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000021392926 525235659 /nfs/dbraw/zinc/23/56/59/525235659.db2.gz XSSHPIKXDCHNSI-UHFFFAOYSA-N 1 2 426.870 4.213 50 0 IIAALO Cc1ccccc1NC(=S)N(CCC[NH+]1CCOCC1)Cc1cn(C)c2ccccc12 ZINC000020676502 525267046 /nfs/dbraw/zinc/26/70/46/525267046.db2.gz AVSPEODUCWQFSY-UHFFFAOYSA-N 1 2 436.625 4.408 50 0 IIAALO COc1cccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2CNC(=O)c2ccccc2)c1 ZINC000036040811 525955411 /nfs/dbraw/zinc/95/54/11/525955411.db2.gz FFTBLQVKCODTOU-XMMPIXPASA-N 1 2 446.547 4.242 50 0 IIAALO COc1cccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2CNC(=O)c2ccccc2)c1 ZINC000036040811 525955416 /nfs/dbraw/zinc/95/54/16/525955416.db2.gz FFTBLQVKCODTOU-XMMPIXPASA-N 1 2 446.547 4.242 50 0 IIAALO Cc1ccc2c(c1)[nH]c(C(=O)NCC[NH+]1CCOCC1)c2Sc1ccc(Cl)cc1 ZINC000020466716 526215034 /nfs/dbraw/zinc/21/50/34/526215034.db2.gz VKKHUXYLAQPZAV-UHFFFAOYSA-N 1 2 429.973 4.343 50 0 IIAALO O=C(c1cc(Br)ccc1F)N1CC[NH+](Cc2cccc3cccnc32)CC1 ZINC000012819296 526599516 /nfs/dbraw/zinc/59/95/16/526599516.db2.gz BPILEMBOJDNSNR-UHFFFAOYSA-N 1 2 428.305 4.094 50 0 IIAALO O=C(c1ccc(C[S@@](=O)c2cccc(Cl)c2)o1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020514568 526671246 /nfs/dbraw/zinc/67/12/46/526671246.db2.gz GZXFHTLLCHVYKT-PMERELPUSA-N 1 2 442.968 4.199 50 0 IIAALO O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)N[C@@H](c1cccs1)c1ccc(F)cc1 ZINC000022797362 526768408 /nfs/dbraw/zinc/76/84/08/526768408.db2.gz DURQSMNCDCFVFW-GAAFDJBNSA-N 1 2 449.595 4.424 50 0 IIAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1)NCC1CCCCC1 ZINC000012135215 527083197 /nfs/dbraw/zinc/08/31/97/527083197.db2.gz ZLMWFQGKIVDSRF-UHFFFAOYSA-N 1 2 427.618 4.042 50 0 IIAALO O=S(=O)(NCCn1c2ccccc2[nH+]c1CCc1ccccc1)c1cccc(Cl)c1 ZINC000035481669 527220142 /nfs/dbraw/zinc/22/01/42/527220142.db2.gz JMIJHDCFTHAKEF-UHFFFAOYSA-N 1 2 439.968 4.453 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1cnn(Cc2ccccc2Cl)c1)c1ccc(Cl)cc1 ZINC000021864357 527453594 /nfs/dbraw/zinc/45/35/94/527453594.db2.gz YCCKDHBZTCTAKM-FQEVSTJZSA-N 1 2 440.334 4.491 50 0 IIAALO O=c1c2ccccc2nc(SCc2ccc(F)cc2Cl)n1CCC[NH+]1CCOCC1 ZINC000021555060 527467451 /nfs/dbraw/zinc/46/74/51/527467451.db2.gz CIFMSJRDMICBPG-UHFFFAOYSA-N 1 2 447.963 4.204 50 0 IIAALO CCOC(=O)c1c2c(sc1NC(=O)CSc1nc3ccccc3s1)C[N@@H+](C)CC2 ZINC000002750993 555810377 /nfs/dbraw/zinc/81/03/77/555810377.db2.gz GQNUBDSQPKPTIV-UHFFFAOYSA-N 1 2 447.607 4.253 50 0 IIAALO CCOC(=O)c1c2c(sc1NC(=O)CSc1nc3ccccc3s1)C[N@H+](C)CC2 ZINC000002750993 555810381 /nfs/dbraw/zinc/81/03/81/555810381.db2.gz GQNUBDSQPKPTIV-UHFFFAOYSA-N 1 2 447.607 4.253 50 0 IIAALO Cc1ccsc1C[N@@H+]1CCc2nc(N3CCOCC3)nc(Oc3ccc(F)cc3)c2C1 ZINC000034755487 555900369 /nfs/dbraw/zinc/90/03/69/555900369.db2.gz CFNNYEARMJFKEZ-UHFFFAOYSA-N 1 2 440.544 4.173 50 0 IIAALO Cc1ccsc1C[N@H+]1CCc2nc(N3CCOCC3)nc(Oc3ccc(F)cc3)c2C1 ZINC000034755487 555900372 /nfs/dbraw/zinc/90/03/72/555900372.db2.gz CFNNYEARMJFKEZ-UHFFFAOYSA-N 1 2 440.544 4.173 50 0 IIAALO CCOC(=O)[C@@]1(CCc2ccccc2)CCCN(C(=O)c2ccc(-n3cc[nH+]c3)cc2)C1 ZINC000011819475 556361571 /nfs/dbraw/zinc/36/15/71/556361571.db2.gz IZMQXPGMWIAQGI-AREMUKBSSA-N 1 2 431.536 4.291 50 0 IIAALO CC[NH+]1CCN(C(=O)[C@@H](C)Sc2ncnc3scc(-c4ccc(C)cc4)c32)CC1 ZINC000014112693 556370159 /nfs/dbraw/zinc/37/01/59/556370159.db2.gz ODRYPMIDOWUECY-MRXNPFEDSA-N 1 2 426.611 4.311 50 0 IIAALO O=C1c2cccc3cccc(c23)N1C[N@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000014181363 556382477 /nfs/dbraw/zinc/38/24/77/556382477.db2.gz RUDDWWQYHJLMON-UHFFFAOYSA-N 1 2 426.442 4.384 50 0 IIAALO O=C1c2cccc3cccc(c23)N1C[N@@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000014181363 556382482 /nfs/dbraw/zinc/38/24/82/556382482.db2.gz RUDDWWQYHJLMON-UHFFFAOYSA-N 1 2 426.442 4.384 50 0 IIAALO C[N@H+](Cc1ccon1)Cc1ccc(OC[C@@H]2CCCN(C(=O)Cc3cccs3)C2)cc1 ZINC000011998704 556385223 /nfs/dbraw/zinc/38/52/23/556385223.db2.gz ULTQMFLYFGYHHW-HXUWFJFHSA-N 1 2 439.581 4.228 50 0 IIAALO C[N@@H+](Cc1ccon1)Cc1ccc(OC[C@@H]2CCCN(C(=O)Cc3cccs3)C2)cc1 ZINC000011998704 556385227 /nfs/dbraw/zinc/38/52/27/556385227.db2.gz ULTQMFLYFGYHHW-HXUWFJFHSA-N 1 2 439.581 4.228 50 0 IIAALO C[N@@H+](Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)CN1CCOC1=S ZINC000014189837 556387712 /nfs/dbraw/zinc/38/77/12/556387712.db2.gz SJZIDOYHQOASNK-UHFFFAOYSA-N 1 2 426.973 4.258 50 0 IIAALO C[N@H+](Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)CN1CCOC1=S ZINC000014189837 556387716 /nfs/dbraw/zinc/38/77/16/556387716.db2.gz SJZIDOYHQOASNK-UHFFFAOYSA-N 1 2 426.973 4.258 50 0 IIAALO COc1ccc(NC(=O)C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)cc1 ZINC000012985388 556426629 /nfs/dbraw/zinc/42/66/29/556426629.db2.gz UZNUTQDCQGKKMG-SANMLTNESA-N 1 2 432.520 4.299 50 0 IIAALO COc1ccc(NC(=O)C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)cc1 ZINC000012985388 556426631 /nfs/dbraw/zinc/42/66/31/556426631.db2.gz UZNUTQDCQGKKMG-SANMLTNESA-N 1 2 432.520 4.299 50 0 IIAALO CCc1ccccc1Nc1nc(N)nc(C[N@@H+]2CCC[C@@H]2c2ccc(OC)cc2OC)n1 ZINC000013016114 556438003 /nfs/dbraw/zinc/43/80/03/556438003.db2.gz ARNITZYKYVSIJI-HXUWFJFHSA-N 1 2 434.544 4.114 50 0 IIAALO CCc1ccccc1Nc1nc(N)nc(C[N@H+]2CCC[C@@H]2c2ccc(OC)cc2OC)n1 ZINC000013016114 556438006 /nfs/dbraw/zinc/43/80/06/556438006.db2.gz ARNITZYKYVSIJI-HXUWFJFHSA-N 1 2 434.544 4.114 50 0 IIAALO CCc1ccccc1Nc1nc(N)nc(C[N@@H+]2CCC[C@H]2c2cc(OC)ccc2OC)n1 ZINC000013016107 556438068 /nfs/dbraw/zinc/43/80/68/556438068.db2.gz DMPYEUZBWASEAK-FQEVSTJZSA-N 1 2 434.544 4.114 50 0 IIAALO CCc1ccccc1Nc1nc(N)nc(C[N@H+]2CCC[C@H]2c2cc(OC)ccc2OC)n1 ZINC000013016107 556438070 /nfs/dbraw/zinc/43/80/70/556438070.db2.gz DMPYEUZBWASEAK-FQEVSTJZSA-N 1 2 434.544 4.114 50 0 IIAALO CC(C)(C)c1ccc([C@@H](CNC(=O)COc2ccccc2Cl)[NH+]2CCOCC2)cc1 ZINC000028292075 556450369 /nfs/dbraw/zinc/45/03/69/556450369.db2.gz OWCDGLVDXMKZIQ-OAQYLSRUSA-N 1 2 430.976 4.206 50 0 IIAALO CCOc1ccc(NC(=O)c2ccc(NC(=O)C[N@H+](C)Cc3ccccc3OC)cc2)cc1 ZINC000013060188 556450491 /nfs/dbraw/zinc/45/04/91/556450491.db2.gz MVKCKIBFYHGWKA-UHFFFAOYSA-N 1 2 447.535 4.417 50 0 IIAALO CCOc1ccc(NC(=O)c2ccc(NC(=O)C[N@@H+](C)Cc3ccccc3OC)cc2)cc1 ZINC000013060188 556450494 /nfs/dbraw/zinc/45/04/94/556450494.db2.gz MVKCKIBFYHGWKA-UHFFFAOYSA-N 1 2 447.535 4.417 50 0 IIAALO CC[C@@]1(c2ccccc2)NC(=O)N(C[NH+]2CCC(c3nc4ccccc4s3)CC2)C1=O ZINC000013110252 556464181 /nfs/dbraw/zinc/46/41/81/556464181.db2.gz RKRNJKNNKVMFKV-DEOSSOPVSA-N 1 2 434.565 4.291 50 0 IIAALO COc1cccc([C@H](NC(=O)CCc2ncc(-c3ccccc3F)o2)c2[nH+]ccn2C)c1 ZINC000029097660 556467403 /nfs/dbraw/zinc/46/74/03/556467403.db2.gz HLPLRLPBLUPVLR-QHCPKHFHSA-N 1 2 434.471 4.061 50 0 IIAALO O=C(c1ccc(Br)s1)N1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000029284951 556471554 /nfs/dbraw/zinc/47/15/54/556471554.db2.gz KWICRAQNOGHMLM-UHFFFAOYSA-N 1 2 449.292 4.367 50 0 IIAALO COc1cc(OC)c(C2=CC[N@H+](Cc3nc(-c4ccc(F)cc4)no3)CC2)c(OC)c1 ZINC000029640984 556479445 /nfs/dbraw/zinc/47/94/45/556479445.db2.gz AKEAAKIBSANMFT-UHFFFAOYSA-N 1 2 425.460 4.191 50 0 IIAALO COc1cc(OC)c(C2=CC[N@@H+](Cc3nc(-c4ccc(F)cc4)no3)CC2)c(OC)c1 ZINC000029640984 556479448 /nfs/dbraw/zinc/47/94/48/556479448.db2.gz AKEAAKIBSANMFT-UHFFFAOYSA-N 1 2 425.460 4.191 50 0 IIAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)Nc1cc(C(F)(F)F)ccc1-n1cccc1 ZINC000072289572 556483873 /nfs/dbraw/zinc/48/38/73/556483873.db2.gz YOVXUSYYXSXCGK-UHFFFAOYSA-N 1 2 445.445 4.049 50 0 IIAALO CCCCN(C)C(=O)c1nc2ccccn2c1C[N@H+](C)Cc1cnn(-c2ccccc2C)c1 ZINC000015070456 556495342 /nfs/dbraw/zinc/49/53/42/556495342.db2.gz PNNZWHAPHNMDPM-UHFFFAOYSA-N 1 2 444.583 4.333 50 0 IIAALO CCCCN(C)C(=O)c1nc2ccccn2c1C[N@@H+](C)Cc1cnn(-c2ccccc2C)c1 ZINC000015070456 556495346 /nfs/dbraw/zinc/49/53/46/556495346.db2.gz PNNZWHAPHNMDPM-UHFFFAOYSA-N 1 2 444.583 4.333 50 0 IIAALO COc1cc2c(cc1OC)CN(C(=O)C[N@@H+]1CCC[C@@H]1c1nc3ccccc3s1)CC2 ZINC000015452296 556528891 /nfs/dbraw/zinc/52/88/91/556528891.db2.gz IYHDCTYVKFKFNW-LJQANCHMSA-N 1 2 437.565 4.035 50 0 IIAALO COc1cc2c(cc1OC)CN(C(=O)C[N@H+]1CCC[C@@H]1c1nc3ccccc3s1)CC2 ZINC000015452296 556528894 /nfs/dbraw/zinc/52/88/94/556528894.db2.gz IYHDCTYVKFKFNW-LJQANCHMSA-N 1 2 437.565 4.035 50 0 IIAALO Cc1nn(Cc2ccc(C)cc2)c(C)c1C(=O)N1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC000016103349 556582979 /nfs/dbraw/zinc/58/29/79/556582979.db2.gz JFCOUANYKARQOF-UHFFFAOYSA-N 1 2 446.599 4.041 50 0 IIAALO COc1ccccc1N1CC[NH+](CC(=O)N2c3ccccc3CCc3ccccc32)CC1 ZINC000034849576 556583512 /nfs/dbraw/zinc/58/35/12/556583512.db2.gz QZVYGKMTIGKCBY-UHFFFAOYSA-N 1 2 427.548 4.281 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)Nc1ccc(F)cc1)CC2 ZINC000034886227 556585551 /nfs/dbraw/zinc/58/55/51/556585551.db2.gz KYRKJKKUBBIVEH-QHCPKHFHSA-N 1 2 426.513 4.491 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)Nc1ccc(F)cc1)CC2 ZINC000034886227 556585554 /nfs/dbraw/zinc/58/55/54/556585554.db2.gz KYRKJKKUBBIVEH-QHCPKHFHSA-N 1 2 426.513 4.491 50 0 IIAALO CCCCn1nc(C)c2c1nc(C1CC1)cc2C(=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000017101659 556666136 /nfs/dbraw/zinc/66/61/36/556666136.db2.gz RRZFQHZKFMJTDR-UHFFFAOYSA-N 1 2 437.613 4.437 50 0 IIAALO Cc1nc(N2CCN(c3cccc[nH+]3)CC2)nc2c1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 ZINC000018223053 556687653 /nfs/dbraw/zinc/68/76/53/556687653.db2.gz YTHLBQAVKLDBSG-SFHVURJKSA-N 1 2 433.943 4.073 50 0 IIAALO COc1ccc(F)cc1C[NH+]1CCN(c2ncnc3sc4c(c32)C[C@H](C)CC4)CC1 ZINC000054290448 556729843 /nfs/dbraw/zinc/72/98/43/556729843.db2.gz GVQCPVMQTJZHGS-OAHLLOKOSA-N 1 2 426.561 4.286 50 0 IIAALO C[C@@H](c1ccncn1)[N@H+](C)Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn21 ZINC000055052686 556732691 /nfs/dbraw/zinc/73/26/91/556732691.db2.gz HGCFZFWCUHTDNS-KRWDZBQOSA-N 1 2 440.979 4.377 50 0 IIAALO C[C@@H](c1ccncn1)[N@@H+](C)Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn21 ZINC000055052686 556732693 /nfs/dbraw/zinc/73/26/93/556732693.db2.gz HGCFZFWCUHTDNS-KRWDZBQOSA-N 1 2 440.979 4.377 50 0 IIAALO CCOc1cc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc(OCC)c1OCC ZINC000055253002 556738851 /nfs/dbraw/zinc/73/88/51/556738851.db2.gz MBGOWBKRHGYZEX-JLHYYAGUSA-N 1 2 438.568 4.354 50 0 IIAALO NC(=O)CCN(C(=O)C[N@@H+]1CCC[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 ZINC000057991990 556750873 /nfs/dbraw/zinc/75/08/73/556750873.db2.gz MZOXBANCCUOZDT-IBGZPJMESA-N 1 2 438.330 4.178 50 0 IIAALO NC(=O)CCN(C(=O)C[N@H+]1CCC[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 ZINC000057991990 556750875 /nfs/dbraw/zinc/75/08/75/556750875.db2.gz MZOXBANCCUOZDT-IBGZPJMESA-N 1 2 438.330 4.178 50 0 IIAALO Cc1ccc(Nc2nc(N3CCN(C(=O)Nc4ccc(F)cc4F)CC3)cc(C)[nH+]2)cc1 ZINC000067612499 556844070 /nfs/dbraw/zinc/84/40/70/556844070.db2.gz AMPIUPPEAIODLY-UHFFFAOYSA-N 1 2 438.482 4.469 50 0 IIAALO Cc1[nH+]c2ccccc2n1CCNC(=O)COc1c(C)cc(Br)cc1Cl ZINC000010737159 557021988 /nfs/dbraw/zinc/02/19/88/557021988.db2.gz RPGULJYDVZVUEB-UHFFFAOYSA-N 1 2 436.737 4.264 50 0 IIAALO NC(=O)c1c2c(sc1NC(=O)c1ccc3ncsc3c1)C[N@@H+](Cc1ccccc1)CC2 ZINC000023153900 557029125 /nfs/dbraw/zinc/02/91/25/557029125.db2.gz YEFUQRNGYFSJNQ-UHFFFAOYSA-N 1 2 448.573 4.267 50 0 IIAALO NC(=O)c1c2c(sc1NC(=O)c1ccc3ncsc3c1)C[N@H+](Cc1ccccc1)CC2 ZINC000023153900 557029128 /nfs/dbraw/zinc/02/91/28/557029128.db2.gz YEFUQRNGYFSJNQ-UHFFFAOYSA-N 1 2 448.573 4.267 50 0 IIAALO CC[C@H](C(=O)Nc1ccc(Nc2nc(N3CCOCC3)cc(C)[nH+]2)cc1)c1ccccc1 ZINC000017269238 557048084 /nfs/dbraw/zinc/04/80/84/557048084.db2.gz KDGUSHFKULTSIQ-QFIPXVFZSA-N 1 2 431.540 4.498 50 0 IIAALO Cn1cc[nH+]c1[C@H](NC(=O)C(=O)Nc1ccc(-c2ccccc2)cc1)c1cccc(F)c1 ZINC000048355298 557073599 /nfs/dbraw/zinc/07/35/99/557073599.db2.gz VTIUVFRYSXAJKL-JOCHJYFZSA-N 1 2 428.467 4.071 50 0 IIAALO COc1ccc(Cl)cc1NC(=O)C[NH+]1CCC(c2nc(-c3cccc(F)c3)no2)CC1 ZINC000049403379 557098777 /nfs/dbraw/zinc/09/87/77/557098777.db2.gz BZIIQYMDOZKCPB-UHFFFAOYSA-N 1 2 444.894 4.356 50 0 IIAALO Cc1nc(Nc2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)cc(N2CCOCC2)[nH+]1 ZINC000033326734 557108714 /nfs/dbraw/zinc/10/87/14/557108714.db2.gz KAYVRMJSAWLIAB-UHFFFAOYSA-N 1 2 440.454 4.287 50 0 IIAALO O=C1NC2(CCCCCCC2)C(=O)N1C[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000023806046 557117677 /nfs/dbraw/zinc/11/76/77/557117677.db2.gz LKPRBWAJFNRYPT-UHFFFAOYSA-N 1 2 426.586 4.468 50 0 IIAALO C[C@@H]1c2ccsc2CC[N@H+]1CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O ZINC000023854531 557120639 /nfs/dbraw/zinc/12/06/39/557120639.db2.gz KCHSEYSTQPYDFH-LJQANCHMSA-N 1 2 445.588 4.401 50 0 IIAALO C[C@@H]1c2ccsc2CC[N@@H+]1CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O ZINC000023854531 557120641 /nfs/dbraw/zinc/12/06/41/557120641.db2.gz KCHSEYSTQPYDFH-LJQANCHMSA-N 1 2 445.588 4.401 50 0 IIAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1ccc2noc(-c3ccccc3)c2c1 ZINC000023956289 557127655 /nfs/dbraw/zinc/12/76/55/557127655.db2.gz XAVYUOUKWMOHOM-UHFFFAOYSA-N 1 2 427.504 4.257 50 0 IIAALO Cc1cccn2cc(COc3ccc(C(=O)N(C)C[C@@H]4COc5ccccc5O4)cc3)[nH+]c12 ZINC000024662948 557158058 /nfs/dbraw/zinc/15/80/58/557158058.db2.gz JZDHRWLXOXCUPD-JOCHJYFZSA-N 1 2 443.503 4.134 50 0 IIAALO CCc1[nH+]c(SC[C@@H](O)COc2ccc(OC)cc2)nc(N)c1-c1ccc(Cl)cc1 ZINC000024843851 557173894 /nfs/dbraw/zinc/17/38/94/557173894.db2.gz LLFJLUNVECJMKY-INIZCTEOSA-N 1 2 445.972 4.482 50 0 IIAALO CCc1[nH+]c(SC[C@H](O)COc2ccc(OC)cc2)nc(N)c1-c1ccc(Cl)cc1 ZINC000024843855 557173943 /nfs/dbraw/zinc/17/39/43/557173943.db2.gz LLFJLUNVECJMKY-MRXNPFEDSA-N 1 2 445.972 4.482 50 0 IIAALO COc1ccc(-c2nc(C(=O)Nc3nc(C[NH+]4CCCC4)cs3)cs2)cc1OC ZINC000024992954 557187996 /nfs/dbraw/zinc/18/79/96/557187996.db2.gz WWLGUHBKHJQLEK-UHFFFAOYSA-N 1 2 430.555 4.132 50 0 IIAALO O=C(C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1)N1N=C(c2ccco2)C[C@@H]1c1ccco1 ZINC000026301577 557238649 /nfs/dbraw/zinc/23/86/49/557238649.db2.gz LNDCCZHMOQPSRD-FXAWDEMLSA-N 1 2 439.537 4.293 50 0 IIAALO O=C(C[N@H+](Cc1cccs1)C[C@@H]1CCCO1)N1N=C(c2ccco2)C[C@@H]1c1ccco1 ZINC000026301577 557238653 /nfs/dbraw/zinc/23/86/53/557238653.db2.gz LNDCCZHMOQPSRD-FXAWDEMLSA-N 1 2 439.537 4.293 50 0 IIAALO O=C1C2=C(c3ccccc3)[NH2+]N(c3ccccc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000100915255 557278395 /nfs/dbraw/zinc/27/83/95/557278395.db2.gz UQSXXTBTHMZVBV-FPOVZHCZSA-N 1 2 446.304 4.232 50 0 IIAALO O=C(CN1CCc2sccc2[C@H]1c1ccccc1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000014068170 557297061 /nfs/dbraw/zinc/29/70/61/557297061.db2.gz IKTVBJKULBEQJP-AREMUKBSSA-N 1 2 447.604 4.167 50 0 IIAALO O=C(NCCCc1ccccc1)C1CCN(c2[nH]c3ccc(Br)cc3[nH+]2)CC1 ZINC000033071234 557323743 /nfs/dbraw/zinc/32/37/43/557323743.db2.gz JVHPOVVZPWHLGX-UHFFFAOYSA-N 1 2 441.373 4.291 50 0 IIAALO Cn1nc(C(C)(C)C)cc1C(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023331093 557343534 /nfs/dbraw/zinc/34/35/34/557343534.db2.gz XELJKNNLOQIEFK-XMMPIXPASA-N 1 2 434.559 4.404 50 0 IIAALO O=C(c1ccc(Cn2cc[nH+]c2)cc1)N1CCC[C@@H](Cc2nc(-c3ccccc3F)no2)C1 ZINC000220674742 557364248 /nfs/dbraw/zinc/36/42/48/557364248.db2.gz JGDNRLSZHVNWOS-IBGZPJMESA-N 1 2 445.498 4.215 50 0 IIAALO Cc1ccccc1-c1noc(C[C@H]2CCCN(C(=O)c3ccc(Cn4cc[nH+]c4)cc3)C2)n1 ZINC000220789399 557366843 /nfs/dbraw/zinc/36/68/43/557366843.db2.gz AACZKHYXHPGEMX-OAQYLSRUSA-N 1 2 441.535 4.385 50 0 IIAALO CC(C)C[N@@H+]1Cc2cccc(NS(=O)(=O)c3cc(Br)cnc3Cl)c2C1 ZINC000408518415 557412332 /nfs/dbraw/zinc/41/23/32/557412332.db2.gz GJLPFZZARHBENO-UHFFFAOYSA-N 1 2 444.782 4.270 50 0 IIAALO CC(C)C[N@H+]1Cc2cccc(NS(=O)(=O)c3cc(Br)cnc3Cl)c2C1 ZINC000408518415 557412334 /nfs/dbraw/zinc/41/23/34/557412334.db2.gz GJLPFZZARHBENO-UHFFFAOYSA-N 1 2 444.782 4.270 50 0 IIAALO O=C1C[C@H]([NH+]2CCN(c3cccc(Cl)c3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000100071979 557454059 /nfs/dbraw/zinc/45/40/59/557454059.db2.gz HVXGNFBPDARIHB-SFHVURJKSA-N 1 2 438.742 4.101 50 0 IIAALO CCCNc1cc(N2CCC[C@H](CCC(=O)N[C@H](C)c3ccc(OC)cc3)C2)nc[nH+]1 ZINC000106482461 557529615 /nfs/dbraw/zinc/52/96/15/557529615.db2.gz IKSIJUXHUJJQQU-RTBURBONSA-N 1 2 425.577 4.181 50 0 IIAALO CCCNc1cc(N2CCC[C@H](CCC(=O)N[C@H](C)c3ccc(OC)cc3)C2)[nH+]cn1 ZINC000106482461 557529617 /nfs/dbraw/zinc/52/96/17/557529617.db2.gz IKSIJUXHUJJQQU-RTBURBONSA-N 1 2 425.577 4.181 50 0 IIAALO C[C@H](Oc1ccc(Br)cc1)C(=O)N1CCC[C@H](c2[nH+]cc3n2CCCC3)C1 ZINC000225711180 557767360 /nfs/dbraw/zinc/76/73/60/557767360.db2.gz YGFRAVYEDXRKIC-HOTGVXAUSA-N 1 2 432.362 4.155 50 0 IIAALO COc1cccc(C[N@H+](C)CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)c1OC ZINC000009491366 562972031 /nfs/dbraw/zinc/97/20/31/562972031.db2.gz QRWBTJPGKKOIKO-UHFFFAOYSA-N 1 2 433.508 4.027 50 0 IIAALO COc1cccc(C[N@@H+](C)CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)c1OC ZINC000009491366 562972033 /nfs/dbraw/zinc/97/20/33/562972033.db2.gz QRWBTJPGKKOIKO-UHFFFAOYSA-N 1 2 433.508 4.027 50 0 IIAALO CCc1ccc2nc(N(CCCn3cc[nH+]c3)C(=O)[C@H]3COc4ccccc4O3)sc2c1 ZINC000010381574 562978702 /nfs/dbraw/zinc/97/87/02/562978702.db2.gz VDQWTUKWJINUGA-OAQYLSRUSA-N 1 2 448.548 4.319 50 0 IIAALO COc1ccccc1N1CC[NH+]([C@@H](c2cccs2)[C@H](C)NC(=O)c2ccco2)CC1 ZINC000020289792 563024493 /nfs/dbraw/zinc/02/44/93/563024493.db2.gz MZLRVIBSEQHNCE-HTAPYJJXSA-N 1 2 425.554 4.032 50 0 IIAALO O=C(NCc1cccnc1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@H+]1Cc1ccccc1F ZINC000299780485 568757338 /nfs/dbraw/zinc/75/73/38/568757338.db2.gz SHNIRKGMQWOEGZ-GGAORHGYSA-N 1 2 439.531 4.411 50 0 IIAALO O=C(NCc1cccnc1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@@H+]1Cc1ccccc1F ZINC000299780485 568757340 /nfs/dbraw/zinc/75/73/40/568757340.db2.gz SHNIRKGMQWOEGZ-GGAORHGYSA-N 1 2 439.531 4.411 50 0 IIAALO Cc1cc(NC(=O)N2CC[NH+](Cc3ccc4nccnc4c3)CC2)ccc1Br ZINC000015786389 568836156 /nfs/dbraw/zinc/83/61/56/568836156.db2.gz RIIINEDKWWVBMN-UHFFFAOYSA-N 1 2 440.345 4.050 50 0 IIAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)CC2)c1 ZINC000012973080 568887348 /nfs/dbraw/zinc/88/73/48/568887348.db2.gz AVKUOUHRFKDGRA-BJMVGYQFSA-N 1 2 434.458 4.080 50 0 IIAALO Cc1cccn2cc(CSc3nc4cc(Cl)ccc4c(=O)n3C[C@@H]3CCCO3)[nH+]c12 ZINC000013031197 568904372 /nfs/dbraw/zinc/90/43/72/568904372.db2.gz YPAYJUOGNWWURN-KRWDZBQOSA-N 1 2 440.956 4.477 50 0 IIAALO CCS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@@H]2Cn2c(C)[nH+]c3ccccc32)c1 ZINC000089274566 568910093 /nfs/dbraw/zinc/91/00/93/568910093.db2.gz FCHWKMRBAACKRA-MRXNPFEDSA-N 1 2 445.972 4.097 50 0 IIAALO CN(C[C@H](c1cccs1)[NH+]1CCOCC1)C(=O)[C@@H]1C[C@@H]1c1ccc(Br)cc1 ZINC000089340150 568920959 /nfs/dbraw/zinc/92/09/59/568920959.db2.gz IUYYZDHQZGEMMB-GUDVDZBRSA-N 1 2 449.414 4.146 50 0 IIAALO COc1cc2c(cc1OC)C[N@H+](CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)CC2 ZINC000016554092 568921296 /nfs/dbraw/zinc/92/12/96/568921296.db2.gz DRNUYNMOVCYNGD-UHFFFAOYSA-N 1 2 428.838 4.373 50 0 IIAALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)CC2 ZINC000016554092 568921298 /nfs/dbraw/zinc/92/12/98/568921298.db2.gz DRNUYNMOVCYNGD-UHFFFAOYSA-N 1 2 428.838 4.373 50 0 IIAALO Cc1cc(Nc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)nc(N2CCCC2)[nH+]1 ZINC000064801845 568961444 /nfs/dbraw/zinc/96/14/44/568961444.db2.gz VLTJSVFJZVJTTO-UHFFFAOYSA-N 1 2 427.505 4.069 50 0 IIAALO Cc1cc(Nc2ccc(NS(=O)(=O)c3ccccc3F)cc2)nc(N2CCCCC2)[nH+]1 ZINC000064801898 568961874 /nfs/dbraw/zinc/96/18/74/568961874.db2.gz CWMVPXBSZRLMCY-UHFFFAOYSA-N 1 2 441.532 4.459 50 0 IIAALO COc1cc(Nc2c(C(=O)N3CCSCC3)c[nH+]c3ccccc32)cc(OC)c1OC ZINC000064819975 568966759 /nfs/dbraw/zinc/96/67/59/568966759.db2.gz MAYZKBSRCSYADX-UHFFFAOYSA-N 1 2 439.537 4.193 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)Nc1ccc3c(c1)OCO3)CC2 ZINC000036447684 569110776 /nfs/dbraw/zinc/11/07/76/569110776.db2.gz YKURUXMUXCJDSH-AREMUKBSSA-N 1 2 446.503 4.019 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)Nc1ccc3c(c1)OCO3)CC2 ZINC000036447684 569110778 /nfs/dbraw/zinc/11/07/78/569110778.db2.gz YKURUXMUXCJDSH-AREMUKBSSA-N 1 2 446.503 4.019 50 0 IIAALO O=C(CSc1ccccc1)N1CCC[N@@H+](Cc2nc(-c3ccc(Cl)cc3)no2)CC1 ZINC000065172438 569113092 /nfs/dbraw/zinc/11/30/92/569113092.db2.gz TZZVDIHRSRBUPU-UHFFFAOYSA-N 1 2 442.972 4.217 50 0 IIAALO O=C(CSc1ccccc1)N1CCC[N@H+](Cc2nc(-c3ccc(Cl)cc3)no2)CC1 ZINC000065172438 569113093 /nfs/dbraw/zinc/11/30/93/569113093.db2.gz TZZVDIHRSRBUPU-UHFFFAOYSA-N 1 2 442.972 4.217 50 0 IIAALO Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)N3CC[NH+](Cc4ccc(F)cc4)CC3)c12 ZINC000036615823 569122644 /nfs/dbraw/zinc/12/26/44/569122644.db2.gz WMADHNAGFMIDFA-UHFFFAOYSA-N 1 2 449.555 4.102 50 0 IIAALO COc1cccc(CNC(=O)N2CCC[C@]3(C2)Nc2ccccc2NC3=[NH+]C2CCCC2)c1 ZINC000065260022 569124991 /nfs/dbraw/zinc/12/49/91/569124991.db2.gz ATRAAJFBZNCGHN-AREMUKBSSA-N 1 2 447.583 4.427 50 0 biogenic IIAALO COc1ccc(C(=O)N2CCC[C@@]3(C2)Nc2ccccc2NC3=[NH+]C(C)(C)C)c(OC)c1 ZINC000065260069 569124998 /nfs/dbraw/zinc/12/49/98/569124998.db2.gz TXMDWRYVRYCLDD-VWLOTQADSA-N 1 2 436.556 4.222 50 0 IIAALO COc1ccc(OCC(=O)N2CCC[C@]3(C2)Nc2ccccc2NC3=[NH+]C2CCCC2)cc1 ZINC000065260006 569125023 /nfs/dbraw/zinc/12/50/23/569125023.db2.gz CLPIKEYUEJWYLF-AREMUKBSSA-N 1 2 448.567 4.123 50 0 IIAALO Cc1nc(N2CCC(NC(=O)Cc3cccc(C(F)(F)F)c3)CC2)c2c([nH+]1)CCCC2 ZINC000238863743 569137742 /nfs/dbraw/zinc/13/77/42/569137742.db2.gz LGWREFOQHPSNCS-UHFFFAOYSA-N 1 2 432.490 4.010 50 0 IIAALO COc1ccc(C(=O)C2CC[NH+](CC(=O)N[C@H](C)c3ccc4c(c3)CCCC4)CC2)cc1 ZINC000014326579 569158701 /nfs/dbraw/zinc/15/87/01/569158701.db2.gz JFBZCVKRNYOJPR-LJQANCHMSA-N 1 2 434.580 4.346 50 0 IIAALO Cc1cn2c(C[NH+]3CCN(C(=O)NC(C)(C)C)CC3)c(-c3ccc(F)cc3)nc2s1 ZINC000037399989 569194829 /nfs/dbraw/zinc/19/48/29/569194829.db2.gz XUTNJRVBLQUGIQ-UHFFFAOYSA-N 1 2 429.565 4.136 50 0 IIAALO C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CC[NH+]1CCOCC1 ZINC000020113477 569334505 /nfs/dbraw/zinc/33/45/05/569334505.db2.gz SOVVOZGIBCKCDI-SOPGZXPBSA-N 1 2 431.617 4.232 50 0 biogenic IIAALO O=C(Nc1ccc(-c2cn3c([nH+]2)CCCC3)cc1)[C@H](c1ccccc1F)N1CCOCC1 ZINC000095403462 569364172 /nfs/dbraw/zinc/36/41/72/569364172.db2.gz HBSDUEMZCIEZCP-DEOSSOPVSA-N 1 2 434.515 4.038 50 0 IIAALO Cc1ccc(F)c([C@H](CC(=O)NCC[NH+]2CCOCC2)c2c[nH]c3ccc(Cl)cc32)c1 ZINC000096290554 569390937 /nfs/dbraw/zinc/39/09/37/569390937.db2.gz UIQCNNUTILFNTB-SFHVURJKSA-N 1 2 443.950 4.239 50 0 IIAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)C(C)C)CC2)c1Cc1cccc(C(F)(F)F)c1 ZINC000096316739 569392911 /nfs/dbraw/zinc/39/29/11/569392911.db2.gz GIUMRFXEQVXIQH-UHFFFAOYSA-N 1 2 434.506 4.262 50 0 IIAALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)C3CCC3)CC2)c1Cc1c(F)cccc1Cl ZINC000096317349 569393361 /nfs/dbraw/zinc/39/33/61/569393361.db2.gz WJXKTIZZMDZOEB-UHFFFAOYSA-N 1 2 442.966 4.494 50 0 IIAALO COc1ccc(-c2nnc([C@@H](C)[NH+]3CCN(c4ccc(C(F)(F)F)cn4)CC3)o2)cc1 ZINC000096905392 569402434 /nfs/dbraw/zinc/40/24/34/569402434.db2.gz FGMHNIOZDJADQW-CQSZACIVSA-N 1 2 433.434 4.042 50 0 IIAALO Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC000028500244 569410030 /nfs/dbraw/zinc/41/00/30/569410030.db2.gz CUBYAYYVXIGDMU-UHFFFAOYSA-N 1 2 449.555 4.055 50 0 IIAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccs2)[C@H](c2ccc(F)cc2)C[N@@H+]1C ZINC000230100361 569437196 /nfs/dbraw/zinc/43/71/96/569437196.db2.gz CAJXGAXDSCKSON-CODAWKSHSA-N 1 2 436.508 4.272 50 0 IIAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccs2)[C@H](c2ccc(F)cc2)C[N@H+]1C ZINC000230100361 569437197 /nfs/dbraw/zinc/43/71/97/569437197.db2.gz CAJXGAXDSCKSON-CODAWKSHSA-N 1 2 436.508 4.272 50 0 IIAALO O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)NCc1ccc(Cn2cc[nH+]c2)cc1 ZINC000030220317 569441168 /nfs/dbraw/zinc/44/11/68/569441168.db2.gz RHDSLYMHBLKKPF-UHFFFAOYSA-N 1 2 439.928 4.043 50 0 IIAALO Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)Nc1nc(C[NH+]2CCCCC2)cs1 ZINC000008184465 569462397 /nfs/dbraw/zinc/46/23/97/569462397.db2.gz SGWUDZFOIDCRBC-FQEVSTJZSA-N 1 2 428.602 4.221 50 0 IIAALO COc1ccccc1N1CCN(c2c(C(=O)N3CCCCC3)c[nH+]c3ccc(F)cc32)CC1 ZINC000067288155 569467415 /nfs/dbraw/zinc/46/74/15/569467415.db2.gz PBUQNHOKDPSWAH-UHFFFAOYSA-N 1 2 448.542 4.335 50 0 IIAALO C[N@H+](CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1)Cc1ccc2c(c1)OCO2 ZINC000008709264 569470736 /nfs/dbraw/zinc/47/07/36/569470736.db2.gz RAVVKJZQNBGASC-UHFFFAOYSA-N 1 2 435.446 4.105 50 0 IIAALO C[N@@H+](CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1)Cc1ccc2c(c1)OCO2 ZINC000008709264 569470737 /nfs/dbraw/zinc/47/07/37/569470737.db2.gz RAVVKJZQNBGASC-UHFFFAOYSA-N 1 2 435.446 4.105 50 0 IIAALO CN(Cc1nc2ccccc2s1)C(=O)C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000008718686 569471343 /nfs/dbraw/zinc/47/13/43/569471343.db2.gz GNXRLTTUSDTAQB-LJQANCHMSA-N 1 2 437.565 4.253 50 0 IIAALO CN(Cc1nc2ccccc2s1)C(=O)C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000008718686 569471344 /nfs/dbraw/zinc/47/13/44/569471344.db2.gz GNXRLTTUSDTAQB-LJQANCHMSA-N 1 2 437.565 4.253 50 0 IIAALO CC(C)n1ncc2c1nc(-c1cccs1)cc2C(=O)Nc1nc2c(s1)C[N@H+](C)CC2 ZINC000040024407 569482750 /nfs/dbraw/zinc/48/27/50/569482750.db2.gz LBDIKPDKZARHEA-UHFFFAOYSA-N 1 2 438.582 4.437 50 0 IIAALO CC(C)n1ncc2c1nc(-c1cccs1)cc2C(=O)Nc1nc2c(s1)C[N@@H+](C)CC2 ZINC000040024407 569482751 /nfs/dbraw/zinc/48/27/51/569482751.db2.gz LBDIKPDKZARHEA-UHFFFAOYSA-N 1 2 438.582 4.437 50 0 IIAALO Cc1nc(-c2ccccc2)[nH]c(=O)c1CCC(=O)Nc1ccc2c(c1)[nH+]c1n2CCCCC1 ZINC000040049355 569483883 /nfs/dbraw/zinc/48/38/83/569483883.db2.gz NKJACUNNHOFYPI-UHFFFAOYSA-N 1 2 441.535 4.393 50 0 IIAALO NC(=O)c1c(NC(=O)CCc2cccs2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000040071085 569485698 /nfs/dbraw/zinc/48/56/98/569485698.db2.gz JAHJZAJBDVGZFN-UHFFFAOYSA-N 1 2 425.579 4.038 50 0 IIAALO NC(=O)c1c(NC(=O)CCc2cccs2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000040071085 569485699 /nfs/dbraw/zinc/48/56/99/569485699.db2.gz JAHJZAJBDVGZFN-UHFFFAOYSA-N 1 2 425.579 4.038 50 0 IIAALO C[C@H](c1nc2ccccc2s1)N(C)C(=O)C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000008945046 569488974 /nfs/dbraw/zinc/48/89/74/569488974.db2.gz QHOPQLKMXPJACK-VQIMIIECSA-N 1 2 437.565 4.424 50 0 IIAALO C[C@H](c1nc2ccccc2s1)N(C)C(=O)C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000008945046 569488975 /nfs/dbraw/zinc/48/89/75/569488975.db2.gz QHOPQLKMXPJACK-VQIMIIECSA-N 1 2 437.565 4.424 50 0 IIAALO Cc1noc(C)c1C[NH+]1CCN(C(=O)NCCC(c2ccccc2)c2ccccc2)CC1 ZINC000040123039 569489685 /nfs/dbraw/zinc/48/96/85/569489685.db2.gz IIQPYZQKEOSJGM-UHFFFAOYSA-N 1 2 432.568 4.341 50 0 IIAALO COc1cc(CCC(=O)Nc2cccc(-c3cn4c([nH+]3)CCCC4)c2)cc(OC)c1OC ZINC000040156288 569494134 /nfs/dbraw/zinc/49/41/34/569494134.db2.gz GCENNPSWYIMBPN-UHFFFAOYSA-N 1 2 435.524 4.484 50 0 IIAALO C[C@]1(C(=O)NC2CCCCCC2)C[N@@H+]2Cc3ccccc3C[C@H]2C(=O)N1Cc1ccccc1 ZINC000245228546 569499978 /nfs/dbraw/zinc/49/99/78/569499978.db2.gz KXMVKSYJZBRDKK-LBNVMWSVSA-N 1 2 445.607 4.053 50 0 IIAALO C[C@]1(C(=O)NC2CCCCCC2)C[N@H+]2Cc3ccccc3C[C@H]2C(=O)N1Cc1ccccc1 ZINC000245228546 569499979 /nfs/dbraw/zinc/49/99/79/569499979.db2.gz KXMVKSYJZBRDKK-LBNVMWSVSA-N 1 2 445.607 4.053 50 0 IIAALO CCc1ccc([C@H](C)NC(=O)C[N@@H+]2CCc3ccccc3[C@H]2C(=O)N2CCC(C)CC2)cc1 ZINC000245237937 569500445 /nfs/dbraw/zinc/50/04/45/569500445.db2.gz LMXIIVVSGLLFEN-IDISGSTGSA-N 1 2 447.623 4.284 50 0 IIAALO CCc1ccc([C@H](C)NC(=O)C[N@H+]2CCc3ccccc3[C@H]2C(=O)N2CCC(C)CC2)cc1 ZINC000245237937 569500446 /nfs/dbraw/zinc/50/04/46/569500446.db2.gz LMXIIVVSGLLFEN-IDISGSTGSA-N 1 2 447.623 4.284 50 0 IIAALO CCOC(=O)Nc1ccc2c(C[N@H+](C)CC(=O)Nc3cccc(C)c3C)cc(=O)oc2c1 ZINC000009509423 569542499 /nfs/dbraw/zinc/54/24/99/569542499.db2.gz PZKQQJHPXSOBJU-UHFFFAOYSA-N 1 2 437.496 4.049 50 0 IIAALO CCOC(=O)Nc1ccc2c(C[N@@H+](C)CC(=O)Nc3cccc(C)c3C)cc(=O)oc2c1 ZINC000009509423 569542500 /nfs/dbraw/zinc/54/25/00/569542500.db2.gz PZKQQJHPXSOBJU-UHFFFAOYSA-N 1 2 437.496 4.049 50 0 IIAALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)Nc1c(C)nn(-c2ccccc2)c1C ZINC000009609674 569552359 /nfs/dbraw/zinc/55/23/59/569552359.db2.gz MAHWWQUINQNSRZ-UHFFFAOYSA-N 1 2 442.567 4.362 50 0 IIAALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)Nc1c(C)nn(-c2ccccc2)c1C ZINC000009609674 569552360 /nfs/dbraw/zinc/55/23/60/569552360.db2.gz MAHWWQUINQNSRZ-UHFFFAOYSA-N 1 2 442.567 4.362 50 0 IIAALO C[C@H](c1nnc(SCC(=O)Nc2ccc3c(c2)CCC3)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009779550 569567412 /nfs/dbraw/zinc/56/74/12/569567412.db2.gz RFLQNYZNJTXXSB-OAHLLOKOSA-N 1 2 439.560 4.249 50 0 IIAALO Clc1ccc(-n2ncc3c2nc[nH+]c3N2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000002368313 132253085 /nfs/dbraw/zinc/25/30/85/132253085.db2.gz OCEAKHWYVUPVHF-UHFFFAOYSA-N 1 2 425.323 4.449 50 0 IIAALO C[N@@H+](Cc1ccccc1N1CCOCC1)Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000008898139 132297028 /nfs/dbraw/zinc/29/70/28/132297028.db2.gz QKLGPMVOKUSDRM-UHFFFAOYSA-N 1 2 446.576 4.120 50 0 IIAALO C[N@H+](Cc1ccccc1N1CCOCC1)Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000008898139 132297032 /nfs/dbraw/zinc/29/70/32/132297032.db2.gz QKLGPMVOKUSDRM-UHFFFAOYSA-N 1 2 446.576 4.120 50 0 IIAALO Cc1cc(N2CCN(c3cccc[nH+]3)CC2)n2nc(C(F)(F)F)c(-c3ccccc3)c2n1 ZINC000010383599 132335697 /nfs/dbraw/zinc/33/56/97/132335697.db2.gz NNILWNOVYFLYNI-UHFFFAOYSA-N 1 2 438.457 4.445 50 0 IIAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)c1ccccc1SCc1cccs1 ZINC000010719605 132336331 /nfs/dbraw/zinc/33/63/31/132336331.db2.gz YLLGIVWBCAMZIM-UHFFFAOYSA-N 1 2 425.579 4.202 50 0 IIAALO COc1cc2c(cc1OC)C[N@H+](CC(=O)N1c3ccccc3OC[C@H]1c1ccccc1)CC2 ZINC000013100735 132344533 /nfs/dbraw/zinc/34/45/33/132344533.db2.gz IQCKUZDHDYQUEM-QHCPKHFHSA-N 1 2 444.531 4.229 50 0 IIAALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)N1c3ccccc3OC[C@H]1c1ccccc1)CC2 ZINC000013100735 132344534 /nfs/dbraw/zinc/34/45/34/132344534.db2.gz IQCKUZDHDYQUEM-QHCPKHFHSA-N 1 2 444.531 4.229 50 0 IIAALO CC(=O)Nc1ccc2[nH+]c(N3CCC(C(=O)NCc4cccc(F)c4)CC3)cc(C)c2c1 ZINC000021704324 519734972 /nfs/dbraw/zinc/73/49/72/519734972.db2.gz XFTXMXZEFRDDPI-UHFFFAOYSA-N 1 2 434.515 4.174 50 0 IIAALO CCCCC[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)[C@H](C)C(=O)OC ZINC000035844991 520154752 /nfs/dbraw/zinc/15/47/52/520154752.db2.gz MRABCINHPMGFBG-OAQYLSRUSA-N 1 2 428.573 4.213 50 0 IIAALO CCCCC[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)[C@H](C)C(=O)OC ZINC000035844991 520154760 /nfs/dbraw/zinc/15/47/60/520154760.db2.gz MRABCINHPMGFBG-OAQYLSRUSA-N 1 2 428.573 4.213 50 0 IIAALO CCCOc1c(Cl)cc(C(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)cc1OCC ZINC000022687180 520295594 /nfs/dbraw/zinc/29/55/94/520295594.db2.gz KALJXWCVHDVNLX-HXUWFJFHSA-N 1 2 446.975 4.158 50 0 IIAALO CCCOc1c(Cl)cc(C(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)cc1OCC ZINC000022687180 520295600 /nfs/dbraw/zinc/29/56/00/520295600.db2.gz KALJXWCVHDVNLX-HXUWFJFHSA-N 1 2 446.975 4.158 50 0 IIAALO CCOC(=O)[C@@H](C)[N@H+](CCC(C)C)CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1 ZINC000035844981 521012294 /nfs/dbraw/zinc/01/22/94/521012294.db2.gz ZLFLNDBBTNRINQ-JOCHJYFZSA-N 1 2 442.600 4.459 50 0 IIAALO CCOC(=O)[C@@H](C)[N@@H+](CCC(C)C)CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1 ZINC000035844981 521012303 /nfs/dbraw/zinc/01/23/03/521012303.db2.gz ZLFLNDBBTNRINQ-JOCHJYFZSA-N 1 2 442.600 4.459 50 0 IIAALO CCOCCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cc(C)ccc2C)CC1 ZINC000021159719 521710575 /nfs/dbraw/zinc/71/05/75/521710575.db2.gz LXWLQWZMSVTMTE-UHFFFAOYSA-N 1 2 448.611 4.461 50 0 IIAALO COc1cc(OC)cc([C@@H](NC(=O)CCOc2cccc3ccccc32)c2[nH+]ccn2C)c1 ZINC000012544403 522874577 /nfs/dbraw/zinc/87/45/77/522874577.db2.gz WVMMRBCYNCVWGD-RUZDIDTESA-N 1 2 445.519 4.265 50 0 IIAALO COc1ccc(C(=O)N2CCCC2)c(OC2CC[NH+](Cc3csc(C(C)=O)c3)CC2)c1 ZINC000012468990 523628215 /nfs/dbraw/zinc/62/82/15/523628215.db2.gz GWVWGKLWHQUVFI-UHFFFAOYSA-N 1 2 442.581 4.239 50 0 IIAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)c2ccccc2OC)CC1 ZINC000035889793 523710795 /nfs/dbraw/zinc/71/07/95/523710795.db2.gz SLXDCJBNMOWUCY-UHFFFAOYSA-N 1 2 430.552 4.294 50 0 IIAALO COc1ccc(C(=O)N[C@H](C)[C@@H](c2cccs2)[NH+]2CCN(Cc3ccccc3)CC2)cc1 ZINC000022784988 523734251 /nfs/dbraw/zinc/73/42/51/523734251.db2.gz VYXYANQBSOESGI-NLFFAJNJSA-N 1 2 449.620 4.434 50 0 IIAALO CC[C@H](C)CN1C(=O)[C@@H]([C@@H](C)CC)[NH2+]C12CCN(C(=S)Nc1ccccc1F)CC2 ZINC000036028033 523879273 /nfs/dbraw/zinc/87/92/73/523879273.db2.gz HZRBDPXXRGVNCU-ABSDTBQOSA-N 1 2 434.625 4.207 50 0 IIAALO CCc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc(C)cc2)CC3)cc1 ZINC000020467772 523974176 /nfs/dbraw/zinc/97/41/76/523974176.db2.gz YBZWOJAORFGHAO-UHFFFAOYSA-N 1 2 448.592 4.342 50 0 IIAALO CCc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccc(C)cc2)CC3)cc1 ZINC000020467772 523974180 /nfs/dbraw/zinc/97/41/80/523974180.db2.gz YBZWOJAORFGHAO-UHFFFAOYSA-N 1 2 448.592 4.342 50 0 IIAALO C[C@@H]1CCC[N@H+](Cc2csc(NC(=O)CNC(=O)c3ccc(Cl)c(Cl)c3)n2)C1 ZINC000012876647 524235522 /nfs/dbraw/zinc/23/55/22/524235522.db2.gz ABGUHZHOHZWMPA-GFCCVEGCSA-N 1 2 441.384 4.050 50 0 IIAALO C[C@@H]1CCC[N@@H+](Cc2csc(NC(=O)CNC(=O)c3ccc(Cl)c(Cl)c3)n2)C1 ZINC000012876647 524235527 /nfs/dbraw/zinc/23/55/27/524235527.db2.gz ABGUHZHOHZWMPA-GFCCVEGCSA-N 1 2 441.384 4.050 50 0 IIAALO C[C@@H]1CCC[N@H+](Cc2csc(NC(=O)c3cccc(I)c3)n2)C1 ZINC000012796230 524237726 /nfs/dbraw/zinc/23/77/26/524237726.db2.gz DWOUBJJZRBRVEA-GFCCVEGCSA-N 1 2 441.338 4.232 50 0 IIAALO C[C@@H]1CCC[N@@H+](Cc2csc(NC(=O)c3cccc(I)c3)n2)C1 ZINC000012796230 524237729 /nfs/dbraw/zinc/23/77/29/524237729.db2.gz DWOUBJJZRBRVEA-GFCCVEGCSA-N 1 2 441.338 4.232 50 0 IIAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3cccnc3)CC2)cc1 ZINC000021159291 524771373 /nfs/dbraw/zinc/77/13/73/524771373.db2.gz BSMBDKAARACPFL-UHFFFAOYSA-N 1 2 439.563 4.321 50 0 IIAALO Cc1cc(N)nc(SCC(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccco2)[nH+]1 ZINC000012633118 525041216 /nfs/dbraw/zinc/04/12/16/525041216.db2.gz VMOLIBXCMHLCAZ-INIZCTEOSA-N 1 2 433.493 4.176 50 0 IIAALO Cc1cc(N2CCN([C@@H](C)C(=O)Nc3cc(Cl)ccc3Cl)CC2)nc(C(C)C)[nH+]1 ZINC000012791103 525080789 /nfs/dbraw/zinc/08/07/89/525080789.db2.gz MCIOSQUOYYREPK-HNNXBMFYSA-N 1 2 436.387 4.364 50 0 IIAALO COc1ccc([C@@H](NC(=O)c2cc3c(C)nn(CC(C)C)c3s2)c2[nH+]ccn2C)cc1 ZINC000012520253 525199870 /nfs/dbraw/zinc/19/98/70/525199870.db2.gz XWVLTHGAAYGSOU-HXUWFJFHSA-N 1 2 437.569 4.324 50 0 IIAALO C[C@H](NS(=O)(=O)c1ccc(Br)cc1Cl)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012551018 525505898 /nfs/dbraw/zinc/50/58/98/525505898.db2.gz BBHITATWLWDIEU-LBPRGKRZSA-N 1 2 440.750 4.328 50 0 IIAALO Cc1ccc([C@H](C2Sc3ncnn3C2=O)[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000022609291 525980913 /nfs/dbraw/zinc/98/09/13/525980913.db2.gz BYEJSMRLTRQUJD-LJQANCHMSA-N 1 2 439.972 4.370 50 0 IIAALO C[C@H](c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012511310 526189734 /nfs/dbraw/zinc/18/97/34/526189734.db2.gz GIGALNZIUJVWAY-CYBMUJFWSA-N 1 2 433.940 4.413 50 0 IIAALO Cc1coc2c1cc1c(C)c(CCC(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)oc1c2C ZINC000012893473 526291196 /nfs/dbraw/zinc/29/11/96/526291196.db2.gz YOLQITULJBJVND-UHFFFAOYSA-N 1 2 445.519 4.141 50 0 biogenic IIAALO O=C(C[NH+]1CCC(C(=O)c2ccccc2)CC1)Nc1cc(C2CC2)nn1-c1ccccc1 ZINC000012790972 526726724 /nfs/dbraw/zinc/72/67/24/526726724.db2.gz IYSPNHTXSINPRO-UHFFFAOYSA-N 1 2 428.536 4.283 50 0 IIAALO Cc1sc(NC(=O)c2ccc(C[NH+]3CCOCC3)cc2)nc1-c1ccc(F)c(F)c1 ZINC000012808352 526882945 /nfs/dbraw/zinc/88/29/45/526882945.db2.gz GKONQULDAZZJIB-UHFFFAOYSA-N 1 2 429.492 4.481 50 0 IIAALO O=C(COc1ccc2oc3ccccc3c2c1)N[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000012736974 526973165 /nfs/dbraw/zinc/97/31/65/526973165.db2.gz RVTIKZJUYYYTCR-QHCPKHFHSA-N 1 2 430.504 4.155 50 0 IIAALO O=C(Nc1c(F)cc(F)cc1Br)C1CCN(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000021158601 527090217 /nfs/dbraw/zinc/09/02/17/527090217.db2.gz KDIBLOZBJVDAFY-UHFFFAOYSA-N 1 2 435.272 4.459 50 0 IIAALO O=S(=O)(NC[C@@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1)c1cc(F)ccc1F ZINC000020954634 527222134 /nfs/dbraw/zinc/22/21/34/527222134.db2.gz LDJHMJJSLJLJJC-FQEVSTJZSA-N 1 2 434.533 4.104 50 0 IIAALO O=S(=O)(NC[C@@H](c1ccsc1)[N@H+]1CCc2ccccc2C1)c1cc(F)ccc1F ZINC000020954634 527222137 /nfs/dbraw/zinc/22/21/37/527222137.db2.gz LDJHMJJSLJLJJC-FQEVSTJZSA-N 1 2 434.533 4.104 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)NCCSc1ccc(Br)cc1)c1ccccc1 ZINC000012556827 527453154 /nfs/dbraw/zinc/45/31/54/527453154.db2.gz DIRBFBCOGLHNAD-SFHVURJKSA-N 1 2 445.386 4.364 50 0 IIAALO O=C(Nc1nc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cs1)Nc1ccccc1 ZINC000020985176 527503380 /nfs/dbraw/zinc/50/33/80/527503380.db2.gz BAIOSLJDQPDADS-JXMROGBWSA-N 1 2 447.564 4.258 50 0 IIAALO Cc1nn(-c2ccc(C)cc2)c(C)c1NC(=O)C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000012782240 527521881 /nfs/dbraw/zinc/52/18/81/527521881.db2.gz TVIRELCEYIRIFI-QFIPXVFZSA-N 1 2 446.551 4.344 50 0 IIAALO Cc1nn(-c2ccc(C)cc2)c(C)c1NC(=O)C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000012782240 527521889 /nfs/dbraw/zinc/52/18/89/527521889.db2.gz TVIRELCEYIRIFI-QFIPXVFZSA-N 1 2 446.551 4.344 50 0 IIAALO CCCCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000034909989 555923067 /nfs/dbraw/zinc/92/30/67/555923067.db2.gz ROCMWJBIYVZHGP-UHFFFAOYSA-N 1 2 434.540 4.098 50 0 IIAALO COc1cccc(C(=O)N[C@@H](C)[C@H](c2cccs2)[NH+]2CCN(Cc3ccccc3)CC2)c1 ZINC000097546837 556247366 /nfs/dbraw/zinc/24/73/66/556247366.db2.gz LLNXKKJMOBFZOZ-NBGIEHNGSA-N 1 2 449.620 4.434 50 0 IIAALO Cc1oc(-c2cccs2)nc1C[N@@H+]1CCC[C@H](CNC(=O)c2n[nH]c3ccccc32)C1 ZINC000011662696 556344003 /nfs/dbraw/zinc/34/40/03/556344003.db2.gz ROKIMKNFDNEECF-MRXNPFEDSA-N 1 2 435.553 4.230 50 0 IIAALO Cc1oc(-c2cccs2)nc1C[N@H+]1CCC[C@H](CNC(=O)c2n[nH]c3ccccc32)C1 ZINC000011662696 556344004 /nfs/dbraw/zinc/34/40/04/556344004.db2.gz ROKIMKNFDNEECF-MRXNPFEDSA-N 1 2 435.553 4.230 50 0 IIAALO FC(F)(F)c1cccc(Cc2noc(C[N@@H+]3CCC[C@H](OCc4ccccn4)C3)n2)c1 ZINC000011665408 556346108 /nfs/dbraw/zinc/34/61/08/556346108.db2.gz GXRNHCPKVSWXAW-IBGZPJMESA-N 1 2 432.446 4.255 50 0 IIAALO FC(F)(F)c1cccc(Cc2noc(C[N@H+]3CCC[C@H](OCc4ccccn4)C3)n2)c1 ZINC000011665408 556346112 /nfs/dbraw/zinc/34/61/12/556346112.db2.gz GXRNHCPKVSWXAW-IBGZPJMESA-N 1 2 432.446 4.255 50 0 IIAALO CCn1ccnc1C[N@H+](C)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 ZINC000011933966 556377372 /nfs/dbraw/zinc/37/73/72/556377372.db2.gz SAISQQXRMRWJHR-UHFFFAOYSA-N 1 2 429.524 4.176 50 0 IIAALO CCn1ccnc1C[N@@H+](C)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 ZINC000011933966 556377374 /nfs/dbraw/zinc/37/73/74/556377374.db2.gz SAISQQXRMRWJHR-UHFFFAOYSA-N 1 2 429.524 4.176 50 0 IIAALO CCn1cc[nH+]c1CN(C)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 ZINC000011933966 556377376 /nfs/dbraw/zinc/37/73/76/556377376.db2.gz SAISQQXRMRWJHR-UHFFFAOYSA-N 1 2 429.524 4.176 50 0 IIAALO Cc1ccccc1CSc1nnc(C[N@@H+](C)Cc2ccc(O)cc2)n1C[C@H]1CCCO1 ZINC000012039294 556390419 /nfs/dbraw/zinc/39/04/19/556390419.db2.gz JHZWZGKPQMJKJQ-JOCHJYFZSA-N 1 2 438.597 4.395 50 0 IIAALO Cc1ccccc1CSc1nnc(C[N@H+](C)Cc2ccc(O)cc2)n1C[C@H]1CCCO1 ZINC000012039294 556390421 /nfs/dbraw/zinc/39/04/21/556390421.db2.gz JHZWZGKPQMJKJQ-JOCHJYFZSA-N 1 2 438.597 4.395 50 0 IIAALO O=c1c2ccccc2cnn1CN1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022934784 556414967 /nfs/dbraw/zinc/41/49/67/556414967.db2.gz HVJSSESHDLZERS-UHFFFAOYSA-N 1 2 446.501 4.039 50 0 IIAALO COc1ccc(C[NH+]2CCN(C(=O)COc3ccccc3-c3ccccc3)CC2)cc1F ZINC000012984117 556426004 /nfs/dbraw/zinc/42/60/04/556426004.db2.gz CKZVFCMCZNZNON-UHFFFAOYSA-N 1 2 434.511 4.225 50 0 IIAALO COc1ccc([C@H](NC(=O)Cc2sc(C)nc2-c2cccs2)c2[nH+]ccn2C)cc1 ZINC000032843617 556428667 /nfs/dbraw/zinc/42/86/67/556428667.db2.gz USGPOZFALFUMMZ-FQEVSTJZSA-N 1 2 438.578 4.370 50 0 IIAALO COc1ccccc1-c1cn2c(C(=O)N3CC[NH+](Cc4cccs4)CC3)csc2n1 ZINC000015075578 556499187 /nfs/dbraw/zinc/49/91/87/556499187.db2.gz NXLQIELSLORXNB-UHFFFAOYSA-N 1 2 438.578 4.091 50 0 IIAALO Cc1nc(-c2ccc(C)cc2)c(CC(=O)NC[C@H](c2cccs2)[NH+]2CCOCC2)s1 ZINC000030937027 556515279 /nfs/dbraw/zinc/51/52/79/556515279.db2.gz HPABNQRIMADGHF-LJQANCHMSA-N 1 2 441.622 4.221 50 0 IIAALO CCOC(=O)c1c(NC(=S)N2CCN(c3cccc[nH+]3)CC2)sc2c1CCCCC2 ZINC000016346393 556601431 /nfs/dbraw/zinc/60/14/31/556601431.db2.gz SWQKVXRMOQNUFZ-UHFFFAOYSA-N 1 2 444.626 4.108 50 0 IIAALO CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4c5ccccc5C=C[N@@H+]4[C@@H](C(=O)C(C)(C)C)[C@H]3C2=O)cc1 ZINC000043726417 556664649 /nfs/dbraw/zinc/66/46/49/556664649.db2.gz INYHTINQBXLMFU-WZYRSQIMSA-N 1 2 442.515 4.020 50 0 IIAALO CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4c5ccccc5C=C[N@H+]4[C@@H](C(=O)C(C)(C)C)[C@H]3C2=O)cc1 ZINC000043726417 556664651 /nfs/dbraw/zinc/66/46/51/556664651.db2.gz INYHTINQBXLMFU-WZYRSQIMSA-N 1 2 442.515 4.020 50 0 IIAALO O=C(N[C@H](Cc1[nH]cc[nH+]1)c1ccccc1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000010644018 556691524 /nfs/dbraw/zinc/69/15/24/556691524.db2.gz ZCFFERCXUGOJTA-PZJWPPBQSA-N 1 2 436.943 4.016 50 0 IIAALO O=C(c1cnc2ccc(Cl)cc2c1N1CCN(c2cccc[nH+]2)CC1)N1CCCCC1 ZINC000072328402 556725513 /nfs/dbraw/zinc/72/55/13/556725513.db2.gz AJOHCPPKXMPPEA-UHFFFAOYSA-N 1 2 435.959 4.236 50 0 IIAALO O=C(Nc1cccc(C[NH+]2CCOCC2)c1)c1cccc(COCC(F)(F)C(F)F)c1 ZINC000019626354 556831860 /nfs/dbraw/zinc/83/18/60/556831860.db2.gz LGGBSCIVPJJEAQ-UHFFFAOYSA-N 1 2 440.437 4.188 50 0 IIAALO COc1ccc(C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OCc1ccccc1 ZINC000019635056 556834643 /nfs/dbraw/zinc/83/46/43/556834643.db2.gz ZUKKKRPRZJDWIW-UHFFFAOYSA-N 1 2 446.547 4.321 50 0 IIAALO COc1ccc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1OCc1ccccc1 ZINC000019635056 556834647 /nfs/dbraw/zinc/83/46/47/556834647.db2.gz ZUKKKRPRZJDWIW-UHFFFAOYSA-N 1 2 446.547 4.321 50 0 IIAALO CCOc1cccc(CC(=O)Nc2ccc3[nH+]c(N4CCOCC4)cc(C)c3c2)c1OCC ZINC000033084516 556854841 /nfs/dbraw/zinc/85/48/41/556854841.db2.gz VNSZSYNABHTYJZ-UHFFFAOYSA-N 1 2 449.551 4.358 50 0 IIAALO COc1ccccc1NC(=O)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106552 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446.623 4.141 50 0 IIAALO COc1ccccc1NC(=O)CSc1nc(SC)nc2sc3c(c21)CC[N@H+](C)C3 ZINC000020357480 557011316 /nfs/dbraw/zinc/01/13/16/557011316.db2.gz CQEBPPYULVJHSV-UHFFFAOYSA-N 1 2 446.623 4.141 50 0 IIAALO CCCSc1nc2sc3c(c2c(NCC[NH+]2CCOCC2)n1)C[C@@](C)(CC)OC3 ZINC000020393573 557013138 /nfs/dbraw/zinc/01/31/38/557013138.db2.gz QKEVQRPNQBDMJM-OAQYLSRUSA-N 1 2 436.647 4.179 50 0 IIAALO C[N@@H+]1CCc2c(sc3nc(NCc4cccnc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000020436736 557016538 /nfs/dbraw/zinc/01/65/38/557016538.db2.gz URJGLIWRJNJDEG-UHFFFAOYSA-N 1 2 437.956 4.096 50 0 IIAALO C[N@H+]1CCc2c(sc3nc(NCc4cccnc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000020436736 557016541 /nfs/dbraw/zinc/01/65/41/557016541.db2.gz URJGLIWRJNJDEG-UHFFFAOYSA-N 1 2 437.956 4.096 50 0 IIAALO Cc1oc(-c2cccs2)nc1CN1CC[N@H+](Cc2ccc(F)c(F)c2)[C@@H](CCO)C1 ZINC000022932647 557050825 /nfs/dbraw/zinc/05/08/25/557050825.db2.gz BBFDBYVGRFHDOY-KRWDZBQOSA-N 1 2 433.524 4.059 50 0 IIAALO Cc1oc(-c2cccs2)nc1CN1CC[N@@H+](Cc2ccc(F)c(F)c2)[C@@H](CCO)C1 ZINC000022932647 557050830 /nfs/dbraw/zinc/05/08/30/557050830.db2.gz BBFDBYVGRFHDOY-KRWDZBQOSA-N 1 2 433.524 4.059 50 0 IIAALO Cc1oc(-c2cccs2)nc1C[N@@H+]1CCN(Cc2ccc(F)c(F)c2)[C@@H](CCO)C1 ZINC000022932647 557050836 /nfs/dbraw/zinc/05/08/36/557050836.db2.gz BBFDBYVGRFHDOY-KRWDZBQOSA-N 1 2 433.524 4.059 50 0 IIAALO Cc1oc(-c2cccs2)nc1C[N@H+]1CCN(Cc2ccc(F)c(F)c2)[C@@H](CCO)C1 ZINC000022932647 557050840 /nfs/dbraw/zinc/05/08/40/557050840.db2.gz BBFDBYVGRFHDOY-KRWDZBQOSA-N 1 2 433.524 4.059 50 0 IIAALO C[C@H](Sc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)c1ccc(F)cc1 ZINC000022990228 557056115 /nfs/dbraw/zinc/05/61/15/557056115.db2.gz XWTVAGQEIAGRCH-KRWDZBQOSA-N 1 2 427.545 4.111 50 0 IIAALO CCn1c(SCC(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)nnc1-c1cccs1 ZINC000023160600 557070598 /nfs/dbraw/zinc/07/05/98/557070598.db2.gz OAODYLOLXWAPSQ-HNNXBMFYSA-N 1 2 438.582 4.182 50 0 IIAALO O=C(CC[N@@H+]1CCO[C@@H](c2ccc(F)cc2)C1)Nc1ccc(Br)cc1F ZINC000023186592 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/nfs/dbraw/zinc/02/10/02/563021002.db2.gz RJSGAWFJNJRRMO-UHFFFAOYSA-N 1 2 438.911 4.177 50 0 IIAALO Cc1ccc(S(C)(=O)=O)cc1NC(=O)C[N@@H+]1CCC[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000084185741 568795790 /nfs/dbraw/zinc/79/57/90/568795790.db2.gz CXHYKRFPCZOXEJ-JOCHJYFZSA-N 1 2 428.598 4.472 50 0 IIAALO Cc1ccc(S(C)(=O)=O)cc1NC(=O)C[N@H+]1CCC[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000084185741 568795792 /nfs/dbraw/zinc/79/57/92/568795792.db2.gz CXHYKRFPCZOXEJ-JOCHJYFZSA-N 1 2 428.598 4.472 50 0 IIAALO COc1cc(C)c(S(=O)(=O)Nc2ccc(Nc3cc(N(C)C)[nH+]c(C)n3)cc2)cc1C ZINC000015671330 568803022 /nfs/dbraw/zinc/80/30/22/568803022.db2.gz MSFXMLCTGRIESU-UHFFFAOYSA-N 1 2 441.557 4.021 50 0 IIAALO CCOC(=O)Nc1ccc2c(C[N@H+](C)CC(=O)Nc3c(C)cccc3C)cc(=O)oc2c1 ZINC000016624334 568926494 /nfs/dbraw/zinc/92/64/94/568926494.db2.gz LSEJLVQMWRPRNJ-UHFFFAOYSA-N 1 2 437.496 4.049 50 0 IIAALO CCOC(=O)Nc1ccc2c(C[N@@H+](C)CC(=O)Nc3c(C)cccc3C)cc(=O)oc2c1 ZINC000016624334 568926497 /nfs/dbraw/zinc/92/64/97/568926497.db2.gz 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ZINC000019363150 569319014 /nfs/dbraw/zinc/31/90/14/569319014.db2.gz VNLCTNXQRFQKHM-SANMLTNESA-N 1 2 430.592 4.450 50 0 IIAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(C(=O)[C@@H](CC)c4ccccc4)CC3)c2c1 ZINC000020375681 569362300 /nfs/dbraw/zinc/36/23/00/569362300.db2.gz PYYYNAHMFRQBPG-QFIPXVFZSA-N 1 2 434.536 4.030 50 0 IIAALO Cc1[nH+]c2n(c1CN1CCN(C(=O)Nc3ccc(OC4CCCC4)cc3)CC1)CCCC2 ZINC000095942615 569375590 /nfs/dbraw/zinc/37/55/90/569375590.db2.gz HVSHIUYNDHMSEJ-UHFFFAOYSA-N 1 2 437.588 4.199 50 0 IIAALO O=C(Nc1cc[nH+]cc1N1CCCCC1)c1cccc(F)c1I ZINC000096011171 569379810 /nfs/dbraw/zinc/37/98/10/569379810.db2.gz JNYYFDAALKUEHB-UHFFFAOYSA-N 1 2 425.245 4.068 50 0 IIAALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)NC(C)C)CC2)c1Cc1c(F)cccc1Cl ZINC000096317398 569393327 /nfs/dbraw/zinc/39/33/27/569393327.db2.gz JGZGBDRTVYOTTA-UHFFFAOYSA-N 1 2 445.970 4.286 50 0 IIAALO CC(C)(C)OC(=O)N[C@H]1CC[C@@H](C(F)(F)F)N(Cc2[nH+]ccn2Cc2ccccc2)C1 ZINC000097049033 569402944 /nfs/dbraw/zinc/40/29/44/569402944.db2.gz JSLZNGCYLUIZRX-ROUUACIJSA-N 1 2 438.494 4.351 50 0 IIAALO COc1ccccc1N1CC[NH+](Cc2cc(=O)c(OCc3cccc(Cl)c3)co2)CC1 ZINC000056949985 569428496 /nfs/dbraw/zinc/42/84/96/569428496.db2.gz KHJAHSCLUQXEDZ-UHFFFAOYSA-N 1 2 440.927 4.203 50 0 IIAALO Cc1ccc2[nH]c3c(c2c1)CN(C(=O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1)CC3 ZINC000057058852 569429417 /nfs/dbraw/zinc/42/94/17/569429417.db2.gz HMHHNTBOBBKKSO-UHFFFAOYSA-N 1 2 436.987 4.145 50 0 IIAALO O=C(CCc1c[nH]c2ccccc12)N1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000029284891 569429475 /nfs/dbraw/zinc/42/94/75/569429475.db2.gz BZWSFGUNHNLQRO-UHFFFAOYSA-N 1 2 431.458 4.344 50 0 IIAALO CC[N@H+](CCCNC(=O)[C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1)c1cccc(C)c1 ZINC000003007765 569435205 /nfs/dbraw/zinc/43/52/05/569435205.db2.gz OSAVXYOVFSPBJY-KRWDZBQOSA-N 1 2 431.939 4.173 50 0 IIAALO CC[N@@H+](CCCNC(=O)[C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1)c1cccc(C)c1 ZINC000003007765 569435206 /nfs/dbraw/zinc/43/52/06/569435206.db2.gz OSAVXYOVFSPBJY-KRWDZBQOSA-N 1 2 431.939 4.173 50 0 IIAALO COC(=O)c1occc1CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000029866372 569435916 /nfs/dbraw/zinc/43/59/16/569435916.db2.gz AEIWLJWCXYXOCZ-UHFFFAOYSA-N 1 2 430.505 4.064 50 0 IIAALO CC[C@@H]1CCCCN1C(=O)[C@@H](C)Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1 ZINC000008130079 569462281 /nfs/dbraw/zinc/46/22/81/569462281.db2.gz XAXDTTGLUJIFAK-RTBURBONSA-N 1 2 427.618 4.135 50 0 IIAALO O=S(=O)(Nc1ccc(Nc2cc(-n3cc[nH+]c3)ncn2)cc1)c1ccc2ccccc2c1 ZINC000038488274 569463007 /nfs/dbraw/zinc/46/30/07/569463007.db2.gz ZFBNGDATCJQXOB-UHFFFAOYSA-N 1 2 442.504 4.360 50 0 IIAALO O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)[nH+]c1n2CCCCC1 ZINC000008826033 569477478 /nfs/dbraw/zinc/47/74/78/569477478.db2.gz NYHGHSXONGNKQC-UHFFFAOYSA-N 1 2 431.945 4.219 50 0 IIAALO C[C@H](NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009219714 569512525 /nfs/dbraw/zinc/51/25/25/569512525.db2.gz MDFWNBBAZKKJMD-PXNSSMCTSA-N 1 2 436.943 4.255 50 0 IIAALO CCOC(=O)c1sc2nc3c(cc2c1NC(=O)C[NH+]1CCCCC1)CO[C@](C)(CC)C3 ZINC000009423380 569532969 /nfs/dbraw/zinc/53/29/69/569532969.db2.gz PAYZPNICBGGEIT-HSZRJFAPSA-N 1 2 445.585 4.139 50 0 IIAALO CC[NH+](CC)c1ccc(NC(C)=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000009425308 569533215 /nfs/dbraw/zinc/53/32/15/569533215.db2.gz LWZUAMNTCOBACY-XMHGGMMESA-N 1 2 426.904 4.155 50 0 IIAALO COc1cccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2cccc(Cl)c2)c1 ZINC000009517703 569543745 /nfs/dbraw/zinc/54/37/45/569543745.db2.gz HTKHWZYHOQLYAD-UHFFFAOYSA-N 1 2 425.901 4.208 50 0 IIAALO CC(=O)c1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2cccc(Cl)c2)cc1 ZINC000009517717 569543787 /nfs/dbraw/zinc/54/37/87/569543787.db2.gz WHURNWVTMWAJCS-UHFFFAOYSA-N 1 2 437.912 4.402 50 0 IIAALO O=C(CSc1[nH+]cnc2c1cnn2-c1cccc(Cl)c1)NCc1ccc(F)cc1 ZINC000009517720 569543797 /nfs/dbraw/zinc/54/37/97/569543797.db2.gz PAXFWHJEVONJHU-UHFFFAOYSA-N 1 2 427.892 4.017 50 0 IIAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3ccccc3F)cc2)n1 ZINC000009572543 569547812 /nfs/dbraw/zinc/54/78/12/569547812.db2.gz LOZUMPXDAIRHBE-UHFFFAOYSA-N 1 2 429.521 4.315 50 0 IIAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 ZINC000009609777 569552429 /nfs/dbraw/zinc/55/24/29/569552429.db2.gz FEKCUOPLLYLTLH-UHFFFAOYSA-N 1 2 446.576 4.340 50 0 IIAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)NC1CCCCCC1 ZINC000009691914 569561095 /nfs/dbraw/zinc/56/10/95/569561095.db2.gz VEKCROZKPVDSDO-UHFFFAOYSA-N 1 2 441.645 4.243 50 0 IIAALO CN(C(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1)[C@@H]1CCCc2ccccc21 ZINC000009951302 569574445 /nfs/dbraw/zinc/57/44/45/569574445.db2.gz QMZGOJWOGVOKFX-OAQYLSRUSA-N 1 2 429.549 4.444 50 0 IIAALO Cc1cccc2sc(N(CCCn3cc[nH+]c3)C(=O)c3ccc4c(c3)OCCO4)nc21 ZINC000010381536 569581582 /nfs/dbraw/zinc/58/15/82/569581582.db2.gz RSHGZJBXVAOJOF-UHFFFAOYSA-N 1 2 434.521 4.310 50 0 IIAALO O=C(C[NH+]1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1)N1CCCc2ccccc21 ZINC000077191074 569585893 /nfs/dbraw/zinc/58/58/93/569585893.db2.gz FQEZZOVHUWWGQM-UHFFFAOYSA-N 1 2 442.441 4.134 50 0 IIAALO Cc1ccc2[nH]c(N3CCC(C(=O)N4CCN(c5cc(C)ccc5C)CC4)CC3)[nH+]c2c1 ZINC000008599356 132285859 /nfs/dbraw/zinc/28/58/59/132285859.db2.gz DAUNZUDONQTCMX-UHFFFAOYSA-N 1 2 431.584 4.053 50 0 IIAALO Cc1ccc2[nH+]c(N3CCC(C(=O)N4CCN(c5cc(C)ccc5C)CC4)CC3)[nH]c2c1 ZINC000008599356 132285862 /nfs/dbraw/zinc/28/58/62/132285862.db2.gz DAUNZUDONQTCMX-UHFFFAOYSA-N 1 2 431.584 4.053 50 0 IIAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)C[C@H](C)S3)c(C)c1 ZINC000009406965 132315857 /nfs/dbraw/zinc/31/58/57/132315857.db2.gz BWWPZJCFUQBNQL-INIZCTEOSA-N 1 2 447.626 4.489 50 0 IIAALO C[C@H](NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cccc(Cl)c1 ZINC000013038305 132342960 /nfs/dbraw/zinc/34/29/60/132342960.db2.gz UBVLNBGHZBEZPG-HNNXBMFYSA-N 1 2 425.882 4.358 50 0 IIAALO CC(C)Oc1ccc(CNC(=O)C[N@H+]2CC=C(c3cnn(-c4ccc(F)cc4)c3)CC2)cc1 ZINC000035404667 519779280 /nfs/dbraw/zinc/77/92/80/519779280.db2.gz OVTOPXAPWGVPFK-UHFFFAOYSA-N 1 2 448.542 4.204 50 0 IIAALO CC(C)Oc1ccc(CNC(=O)C[N@@H+]2CC=C(c3cnn(-c4ccc(F)cc4)c3)CC2)cc1 ZINC000035404667 519779281 /nfs/dbraw/zinc/77/92/81/519779281.db2.gz OVTOPXAPWGVPFK-UHFFFAOYSA-N 1 2 448.542 4.204 50 0 IIAALO CCOC(=O)C1CC[NH+](Cn2c3ccccc3n(-c3ccc(OC)cc3)c2=S)CC1 ZINC000021320306 520578018 /nfs/dbraw/zinc/57/80/18/520578018.db2.gz JEKHEQBIRFLFAO-UHFFFAOYSA-N 1 2 425.554 4.403 50 0 IIAALO CCOc1ccc(C[NH+]2CCN(C(=O)c3ccccc3NC(=O)c3cccs3)CC2)cc1 ZINC000012821169 520971650 /nfs/dbraw/zinc/97/16/50/520971650.db2.gz USLKQDSUABYGGO-UHFFFAOYSA-N 1 2 449.576 4.357 50 0 IIAALO CCCCn1c(C[N@@H+]2CCCC[C@H]2CCOC)cnc1S(=O)(=O)C1CCCCC1 ZINC000012300544 521360875 /nfs/dbraw/zinc/36/08/75/521360875.db2.gz IENZJDSCNKGBCD-IBGZPJMESA-N 1 2 425.639 4.181 50 0 IIAALO CCCCn1c(C[N@H+]2CCCC[C@H]2CCOC)cnc1S(=O)(=O)C1CCCCC1 ZINC000012300544 521360886 /nfs/dbraw/zinc/36/08/86/521360886.db2.gz IENZJDSCNKGBCD-IBGZPJMESA-N 1 2 425.639 4.181 50 0 IIAALO CCCCn1c(CN(Cc2[nH+]ccn2C)C(C)C)cnc1S(=O)(=O)CCCC(C)C ZINC000012444762 521360973 /nfs/dbraw/zinc/36/09/73/521360973.db2.gz RMHXWUWGBSVIQC-UHFFFAOYSA-N 1 2 437.654 4.037 50 0 IIAALO CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)C[N@H+](C)Cc1ccccc1OC ZINC000012545431 521618509 /nfs/dbraw/zinc/61/85/09/521618509.db2.gz AHFVTXYCWRJKME-UHFFFAOYSA-N 1 2 441.553 4.169 50 0 IIAALO CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)C[N@@H+](C)Cc1ccccc1OC ZINC000012545431 521618513 /nfs/dbraw/zinc/61/85/13/521618513.db2.gz AHFVTXYCWRJKME-UHFFFAOYSA-N 1 2 441.553 4.169 50 0 IIAALO CC[NH+]1CCN([C@H](c2cccc(Cl)c2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000022798414 521692352 /nfs/dbraw/zinc/69/23/52/521692352.db2.gz BAXTXDZRTFRHQJ-QGZVFWFLSA-N 1 2 443.960 4.137 50 0 IIAALO CCOCCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2C)CC1 ZINC000021160306 521710744 /nfs/dbraw/zinc/71/07/44/521710744.db2.gz FLVIRLKWLNKVAZ-UHFFFAOYSA-N 1 2 434.584 4.152 50 0 IIAALO COc1cc(C)c(C[NH+]2CCN([C@H](C)c3nnc(-c4ccc(C)cc4)o3)CC2)cc1OC ZINC000022787804 522192591 /nfs/dbraw/zinc/19/25/91/522192591.db2.gz WMJJHHXTFKLDNH-LJQANCHMSA-N 1 2 436.556 4.249 50 0 IIAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(C)cc1)[NH+]1CCN(c3ccccc3)CC1)S2 ZINC000022854550 522536794 /nfs/dbraw/zinc/53/67/94/522536794.db2.gz WCZUBZNVSKXBAF-NRFANRHFSA-N 1 2 433.581 4.279 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)NCCc1cccs1)CC2 ZINC000035334213 523039686 /nfs/dbraw/zinc/03/96/86/523039686.db2.gz GNGVNKTZIBBAKD-RUZDIDTESA-N 1 2 436.577 4.072 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)NCCc1cccs1)CC2 ZINC000035334213 523039696 /nfs/dbraw/zinc/03/96/96/523039696.db2.gz GNGVNKTZIBBAKD-RUZDIDTESA-N 1 2 436.577 4.072 50 0 IIAALO COc1cc2c(cc1OC)[C@H](CNC(=O)Cc1ccccc1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036040798 523046627 /nfs/dbraw/zinc/04/66/27/523046627.db2.gz HQWZTOQWKMUPRJ-DEOSSOPVSA-N 1 2 448.538 4.301 50 0 IIAALO COc1cc2c(cc1OC)[C@H](CNC(=O)Cc1ccccc1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036040798 523046634 /nfs/dbraw/zinc/04/66/34/523046634.db2.gz HQWZTOQWKMUPRJ-DEOSSOPVSA-N 1 2 448.538 4.301 50 0 IIAALO COc1ccc(C[N@H+](CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)C2CC2)cc1 ZINC000012677790 524013062 /nfs/dbraw/zinc/01/30/62/524013062.db2.gz AFTRGOJWMVDCRO-UHFFFAOYSA-N 1 2 441.531 4.113 50 0 IIAALO COc1ccc(C[N@@H+](CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)C2CC2)cc1 ZINC000012677790 524013065 /nfs/dbraw/zinc/01/30/65/524013065.db2.gz AFTRGOJWMVDCRO-UHFFFAOYSA-N 1 2 441.531 4.113 50 0 IIAALO Cc1ccc(C)c(S(=O)(=O)NC[C@@H](c2cccs2)[N@@H+]2CCc3ccccc3C2)c1 ZINC000022907987 524191982 /nfs/dbraw/zinc/19/19/82/524191982.db2.gz MGIOFXKBDQQRPS-NRFANRHFSA-N 1 2 426.607 4.443 50 0 IIAALO Cc1ccc(C)c(S(=O)(=O)NC[C@@H](c2cccs2)[N@H+]2CCc3ccccc3C2)c1 ZINC000022907987 524191988 /nfs/dbraw/zinc/19/19/88/524191988.db2.gz MGIOFXKBDQQRPS-NRFANRHFSA-N 1 2 426.607 4.443 50 0 IIAALO COc1ccc(N(Cc2cccs2)C(=O)CN2CC[NH+](Cc3ccsc3)CC2)cc1 ZINC000022787962 524368692 /nfs/dbraw/zinc/36/86/92/524368692.db2.gz UGBLRMOGMBMXKO-UHFFFAOYSA-N 1 2 441.622 4.169 50 0 IIAALO Cc1ccc(CSc2nnc(NC(=O)c3ccc(C[NH+]4CCOCC4)cc3)s2)cc1 ZINC000022227893 524649853 /nfs/dbraw/zinc/64/98/53/524649853.db2.gz VHPKFPZFXDWZQT-UHFFFAOYSA-N 1 2 440.594 4.223 50 0 IIAALO Cc1cc(N2CCN([C@H](C)C(=O)Nc3ccccc3C(F)(F)F)CC2)nc(C(C)C)[nH+]1 ZINC000021672491 525083077 /nfs/dbraw/zinc/08/30/77/525083077.db2.gz HLGJTEFOAHTSNT-MRXNPFEDSA-N 1 2 435.494 4.076 50 0 IIAALO Cc1c(Cl)cccc1NC(=O)[C@@H]1CCCN([C@@H]2N=CNc3c2[nH+]c2n3CCCCC2)C1 ZINC000020556991 525774649 /nfs/dbraw/zinc/77/46/49/525774649.db2.gz FUHUCRPROBQEPZ-IERDGZPVSA-N 1 2 440.979 4.184 50 0 IIAALO Cc1c(O)ccc2c(C[NH+]3CCN(Cc4csc(-c5ccccc5)n4)CC3)cc(=O)oc12 ZINC000022834414 525878870 /nfs/dbraw/zinc/87/88/70/525878870.db2.gz JNDCAHXOUDNKJT-UHFFFAOYSA-N 1 2 447.560 4.248 50 0 IIAALO Cc1c[nH]c(CN(C)C(=O)CC[C@]2(Cc3ccc(-c4ccccc4)cc3)CCC(=O)N2)[nH+]1 ZINC000012151290 526000534 /nfs/dbraw/zinc/00/05/34/526000534.db2.gz NDCMVAMHZXWUDU-SANMLTNESA-N 1 2 430.552 4.015 50 0 IIAALO C[C@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1)C(=O)N1CCc2ccccc21 ZINC000021241854 526012357 /nfs/dbraw/zinc/01/23/57/526012357.db2.gz QCEWCPZRUCVSHG-IBGZPJMESA-N 1 2 447.608 4.323 50 0 IIAALO Cc1ccc(C(=O)N(CCC[NH+]2CCOCC2)c2nc3ccc(F)cc3s2)cc1C ZINC000020588861 526071156 /nfs/dbraw/zinc/07/11/56/526071156.db2.gz CTYBHJHJQPUGLY-UHFFFAOYSA-N 1 2 427.545 4.421 50 0 IIAALO Cc1cc(Br)ccc1NC(=O)C[N@@H+](C)Cc1cc(Cl)cc2c1OCOC2 ZINC000012905861 526168408 /nfs/dbraw/zinc/16/84/08/526168408.db2.gz UZZANRXLPITCGX-UHFFFAOYSA-N 1 2 439.737 4.348 50 0 IIAALO Cc1cc(Br)ccc1NC(=O)C[N@H+](C)Cc1cc(Cl)cc2c1OCOC2 ZINC000012905861 526168413 /nfs/dbraw/zinc/16/84/13/526168413.db2.gz UZZANRXLPITCGX-UHFFFAOYSA-N 1 2 439.737 4.348 50 0 IIAALO COc1cccc(NC(=O)N2CCN(c3cc(Nc4ccc(C)cc4)nc(C)[nH+]3)CC2)c1 ZINC000021795310 526187937 /nfs/dbraw/zinc/18/79/37/526187937.db2.gz MUYDZEYGHFJMSC-UHFFFAOYSA-N 1 2 432.528 4.200 50 0 IIAALO O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000012933869 526644034 /nfs/dbraw/zinc/64/40/34/526644034.db2.gz GJYIALLMBJUJAU-UHFFFAOYSA-N 1 2 445.350 4.320 50 0 IIAALO O=C(c1ccc2c(c1)OCCO2)C1CC[NH+](Cc2nnc(-c3ccccc3Cl)o2)CC1 ZINC000032888428 526726434 /nfs/dbraw/zinc/72/64/34/526726434.db2.gz IEXDAQBVGFYTBJ-UHFFFAOYSA-N 1 2 439.899 4.256 50 0 IIAALO O=C(c1cccc(F)c1)N(Cc1[nH+]ccn1Cc1ccc(F)c(F)c1)C[C@@H]1CCCO1 ZINC000035979979 526763544 /nfs/dbraw/zinc/76/35/44/526763544.db2.gz VKLKUEAISIJIAN-IBGZPJMESA-N 1 2 429.442 4.170 50 0 IIAALO O=C(CN1CC[NH+](C/C=C\c2ccccc2)CC1)NC(c1ccccc1)c1ccccc1 ZINC000035681569 526767360 /nfs/dbraw/zinc/76/73/60/526767360.db2.gz NDERJCAQKBUORN-RAXLEYEMSA-N 1 2 425.576 4.223 50 0 IIAALO O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)Nc1ccc(N2CCCCCC2)cc1 ZINC000022772239 526768471 /nfs/dbraw/zinc/76/84/71/526768471.db2.gz PJJBUBVRRIGNLP-DHZHZOJOSA-N 1 2 432.612 4.337 50 0 IIAALO Cc1oc2cc3oc(=O)c(CC(=O)NCCc4c[nH+]c[nH]4)c(C)c3cc2c1-c1ccccc1 ZINC000012296324 526781227 /nfs/dbraw/zinc/78/12/27/526781227.db2.gz VQXIZYPWMCPVML-UHFFFAOYSA-N 1 2 441.487 4.448 50 0 biogenic IIAALO Cc1oc2cc3oc(=O)c(CC(=O)NCCc4c[nH]c[nH+]4)c(C)c3cc2c1-c1ccccc1 ZINC000012296324 526781236 /nfs/dbraw/zinc/78/12/36/526781236.db2.gz VQXIZYPWMCPVML-UHFFFAOYSA-N 1 2 441.487 4.448 50 0 biogenic IIAALO Cc1sc2nc(C[NH+]3CCCC3)nc(SCc3nnnn3-c3ccccc3)c2c1C ZINC000040062547 526889969 /nfs/dbraw/zinc/88/99/69/526889969.db2.gz SYOMLEQBXUROHC-UHFFFAOYSA-N 1 2 437.598 4.172 50 0 IIAALO Cn1c(C[NH+]2CCN(c3ccc(NC(=O)c4ccccc4)cc3)CC2)nc2ccccc21 ZINC000020623191 527056001 /nfs/dbraw/zinc/05/60/01/527056001.db2.gz PWQOKKYYKWMLRJ-UHFFFAOYSA-N 1 2 425.536 4.148 50 0 IIAALO O=S(=O)(c1ccc(F)c(F)c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000021475781 527275087 /nfs/dbraw/zinc/27/50/87/527275087.db2.gz KGZFLEPWMXHUOB-UHFFFAOYSA-N 1 2 428.504 4.061 50 0 IIAALO O=c1cc(CSc2nnc(C[NH+]3CCCCC3)n2-c2ccccc2)c2ccc(O)cc2o1 ZINC000021247371 527481192 /nfs/dbraw/zinc/48/11/92/527481192.db2.gz JUAOHCJWCGCZET-UHFFFAOYSA-N 1 2 448.548 4.358 50 0 IIAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)NC(C)C)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000034855602 555924387 /nfs/dbraw/zinc/92/43/87/555924387.db2.gz LVXWILFTEKBQII-QMHKHESXSA-N 1 2 429.536 4.038 50 0 IIAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)NC(C)C)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000034855602 555924389 /nfs/dbraw/zinc/92/43/89/555924389.db2.gz LVXWILFTEKBQII-QMHKHESXSA-N 1 2 429.536 4.038 50 0 IIAALO O=C(NCCCn1cc[nH+]c1)c1nn2c(nc(-c3ccccc3)cc2C(F)(F)F)c1Cl ZINC000008310933 556156688 /nfs/dbraw/zinc/15/66/88/556156688.db2.gz HMBAXJQMFZDZCJ-UHFFFAOYSA-N 1 2 448.836 4.085 50 0 IIAALO CC(C)Sc1nc2c3c(sc2c2nnc(SCC[NH+]4CCOCC4)n21)CCCC3 ZINC000013691311 556280718 /nfs/dbraw/zinc/28/07/18/556280718.db2.gz BGOBCQOUIBDNAB-UHFFFAOYSA-N 1 2 449.671 4.143 50 0 IIAALO CC(C)Sc1nc2sc3c(c2c2nnc(SCC[NH+]4CCOCC4)n21)CCCC3 ZINC000013811283 556312553 /nfs/dbraw/zinc/31/25/53/556312553.db2.gz IQSCQKJMWKBNQU-UHFFFAOYSA-N 1 2 449.671 4.143 50 0 IIAALO Cn1cc[nH+]c1[C@H](NC(=O)COCc1nc2ccccc2s1)c1ccc(Cl)cc1 ZINC000032772779 556335519 /nfs/dbraw/zinc/33/55/19/556335519.db2.gz WMUCVGYXPYGPNR-HXUWFJFHSA-N 1 2 426.929 4.106 50 0 IIAALO COc1ccc(-c2noc(C[N@H+](C)Cc3cc4cc(F)ccc4[nH]3)n2)c(OC)c1OC ZINC000011840903 556365063 /nfs/dbraw/zinc/36/50/63/556365063.db2.gz HWXNZWOKPQNRNN-UHFFFAOYSA-N 1 2 426.448 4.015 50 0 IIAALO COc1ccc(-c2noc(C[N@@H+](C)Cc3cc4cc(F)ccc4[nH]3)n2)c(OC)c1OC ZINC000011840903 556365069 /nfs/dbraw/zinc/36/50/69/556365069.db2.gz HWXNZWOKPQNRNN-UHFFFAOYSA-N 1 2 426.448 4.015 50 0 IIAALO COc1ccc([C@H]2CCC[N@@H+]2Cn2nc(Cc3cccs3)n(C)c2=S)c(OC)c1 ZINC000014187210 556386331 /nfs/dbraw/zinc/38/63/31/556386331.db2.gz QAPSOKNQJZZQKX-GOSISDBHSA-N 1 2 430.599 4.415 50 0 IIAALO COc1ccc([C@H]2CCC[N@H+]2Cn2nc(Cc3cccs3)n(C)c2=S)c(OC)c1 ZINC000014187210 556386336 /nfs/dbraw/zinc/38/63/36/556386336.db2.gz QAPSOKNQJZZQKX-GOSISDBHSA-N 1 2 430.599 4.415 50 0 IIAALO COc1ccc(NC(=O)C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccs2)cc1 ZINC000012987317 556427677 /nfs/dbraw/zinc/42/76/77/556427677.db2.gz LSGPPHXVJJLXBO-DEOSSOPVSA-N 1 2 438.549 4.360 50 0 IIAALO COc1ccc(NC(=O)C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccs2)cc1 ZINC000012987317 556427680 /nfs/dbraw/zinc/42/76/80/556427680.db2.gz LSGPPHXVJJLXBO-DEOSSOPVSA-N 1 2 438.549 4.360 50 0 IIAALO Cc1nn(C)c(C)c1C(=O)N1CC[NH+](Cc2ccc(-c3ccccc3Cl)s2)CC1 ZINC000029255722 556470887 /nfs/dbraw/zinc/47/08/87/556470887.db2.gz FKHWFZWQZLHIDY-UHFFFAOYSA-N 1 2 428.989 4.377 50 0 IIAALO CCCCOCCN(C(=O)c1ccc(-n2cc[nH+]c2)nc1)c1cccc(Br)c1 ZINC000072288721 556482209 /nfs/dbraw/zinc/48/22/09/556482209.db2.gz SXIIZNVMEZBLLO-UHFFFAOYSA-N 1 2 443.345 4.493 50 0 IIAALO CNc1snc(C)c1C(=O)N1CC[NH+](Cc2ccc(-c3cccc(F)c3)s2)CC1 ZINC000030181133 556491358 /nfs/dbraw/zinc/49/13/58/556491358.db2.gz GOYJFPVPQAHFRZ-UHFFFAOYSA-N 1 2 430.574 4.319 50 0 IIAALO Cc1noc2nc(-c3cccs3)cc(C(=O)NCc3ccc(Cn4cc[nH+]c4)cc3)c12 ZINC000030217945 556491557 /nfs/dbraw/zinc/49/15/57/556491557.db2.gz GEVPTQDYJATHSY-UHFFFAOYSA-N 1 2 429.505 4.435 50 0 IIAALO Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)NCc3ccccc3Cn3cc[nH+]c3)c12 ZINC000032888522 556511494 /nfs/dbraw/zinc/51/14/94/556511494.db2.gz HHEGBVIWMXKDBG-UHFFFAOYSA-N 1 2 436.519 4.119 50 0 IIAALO COc1cc2c(cc1OC)CN(C(=O)C[N@@H+]1CCC[C@H]1c1nc3ccccc3s1)CC2 ZINC000015452297 556528827 /nfs/dbraw/zinc/52/88/27/556528827.db2.gz IYHDCTYVKFKFNW-IBGZPJMESA-N 1 2 437.565 4.035 50 0 IIAALO COc1cc2c(cc1OC)CN(C(=O)C[N@H+]1CCC[C@H]1c1nc3ccccc3s1)CC2 ZINC000015452297 556528829 /nfs/dbraw/zinc/52/88/29/556528829.db2.gz IYHDCTYVKFKFNW-IBGZPJMESA-N 1 2 437.565 4.035 50 0 IIAALO COc1cc(C[N@H+](C)Cc2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)ccc1OC(F)F ZINC000013683029 556557937 /nfs/dbraw/zinc/55/79/37/556557937.db2.gz ORXXOWHNSMKZMS-UHFFFAOYSA-N 1 2 443.372 4.184 50 0 IIAALO COc1cc(C[N@@H+](C)Cc2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)ccc1OC(F)F ZINC000013683029 556557942 /nfs/dbraw/zinc/55/79/42/556557942.db2.gz ORXXOWHNSMKZMS-UHFFFAOYSA-N 1 2 443.372 4.184 50 0 IIAALO O=C(c1ccc(Cn2cc[nH+]c2)cc1)N1CCc2[nH]c3ccc(Br)cc3c2C1 ZINC000032913690 556594602 /nfs/dbraw/zinc/59/46/02/556594602.db2.gz QFOXNYYKMNLHEP-UHFFFAOYSA-N 1 2 435.325 4.374 50 0 IIAALO COc1ccc([C@@H](NC(=O)CSc2ccc(Br)cc2)c2[nH+]ccn2C)cc1 ZINC000016473844 556609961 /nfs/dbraw/zinc/60/99/61/556609961.db2.gz APFDRDDWRWNHBM-LJQANCHMSA-N 1 2 446.370 4.189 50 0 IIAALO COc1cccc(-c2cn3c(C(=O)N4CCCC[C@H]4CCn4cc[nH+]c4)csc3n2)c1 ZINC000039537854 556629614 /nfs/dbraw/zinc/62/96/14/556629614.db2.gz LDCLAMYKJNGFCZ-SFHVURJKSA-N 1 2 435.553 4.353 50 0 IIAALO Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)[nH+]c1C1CCN(c2ncnc3n[nH]cc32)CC1 ZINC000043204100 556661221 /nfs/dbraw/zinc/66/12/21/556661221.db2.gz FYXRSVDHGLUMHB-UHFFFAOYSA-N 1 2 445.424 4.295 50 0 investigational IIAALO CN(C)C(=O)[C@@H](Sc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)c1ccccc1 ZINC000019297776 556734779 /nfs/dbraw/zinc/73/47/79/556734779.db2.gz IJRXANRVFAICLW-QHCPKHFHSA-N 1 2 449.624 4.234 50 0 IIAALO Cc1cccn2c(C[N@H+](C)Cc3ccncc3C)c(C(=O)N(C)CCc3ccccc3)nc12 ZINC000055109376 556735316 /nfs/dbraw/zinc/73/53/16/556735316.db2.gz RUCXKSHETCLBQE-UHFFFAOYSA-N 1 2 441.579 4.293 50 0 IIAALO Cc1cccn2c(C[N@@H+](C)Cc3ccncc3C)c(C(=O)N(C)CCc3ccccc3)nc12 ZINC000055109376 556735319 /nfs/dbraw/zinc/73/53/19/556735319.db2.gz RUCXKSHETCLBQE-UHFFFAOYSA-N 1 2 441.579 4.293 50 0 IIAALO CC[NH+]1CCN(c2ccc(NC(=O)c3cc(Cl)cc(Br)c3O)cc2)CC1 ZINC000019313635 556735545 /nfs/dbraw/zinc/73/55/45/556735545.db2.gz KSHLWTJIMMMINL-UHFFFAOYSA-N 1 2 438.753 4.202 50 0 IIAALO C[C@H](NC(=O)C[N@@H+]1CCCC[C@@H]1c1nc2ccccc2s1)c1ccc2c(c1)OCCO2 ZINC000058161233 556765157 /nfs/dbraw/zinc/76/51/57/556765157.db2.gz ZTVHNYJQXSQFLL-QFBILLFUSA-N 1 2 437.565 4.472 50 0 IIAALO C[C@H](NC(=O)C[N@H+]1CCCC[C@@H]1c1nc2ccccc2s1)c1ccc2c(c1)OCCO2 ZINC000058161233 556765161 /nfs/dbraw/zinc/76/51/61/556765161.db2.gz ZTVHNYJQXSQFLL-QFBILLFUSA-N 1 2 437.565 4.472 50 0 IIAALO Cc1ccccc1Nc1nc(N)nc(C[NH+]2CCC(c3nc4ccccc4s3)CC2)n1 ZINC000058164449 556766218 /nfs/dbraw/zinc/76/62/18/556766218.db2.gz FBRGIHFRSUDKDV-UHFFFAOYSA-N 1 2 431.569 4.495 50 0 IIAALO Cc1nn(-c2ccccc2)c2nc(C)cc(C(=O)N3CC[NH+](Cc4cccc(F)c4)CC3)c12 ZINC000019638439 556836495 /nfs/dbraw/zinc/83/64/95/556836495.db2.gz SSZALPFMSMZIBY-UHFFFAOYSA-N 1 2 443.526 4.134 50 0 IIAALO Cc1ccc2[nH]c(N3CCC[C@H](C(=O)N4CCN(c5ccc(Cl)cc5)CC4)C3)[nH+]c2c1 ZINC000033071947 556852067 /nfs/dbraw/zinc/85/20/67/556852067.db2.gz RHSDGHUPRYECKG-SFHVURJKSA-N 1 2 437.975 4.090 50 0 IIAALO Cc1ccc2[nH+]c(N3CCC[C@H](C(=O)N4CCN(c5ccc(Cl)cc5)CC4)C3)[nH]c2c1 ZINC000033071947 556852068 /nfs/dbraw/zinc/85/20/68/556852068.db2.gz RHSDGHUPRYECKG-SFHVURJKSA-N 1 2 437.975 4.090 50 0 IIAALO COc1cccc(C(=O)N2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3)CC2)c1 ZINC000033106690 556859425 /nfs/dbraw/zinc/85/94/25/556859425.db2.gz JBKLVVMBFYRYNS-UHFFFAOYSA-N 1 2 426.520 4.056 50 0 IIAALO Cn1cc(C[NH+]2CCN(C(=O)c3ccco3)CC2)c(-c2ccc(Oc3ccccc3)cc2)n1 ZINC000019837383 556928433 /nfs/dbraw/zinc/92/84/33/556928433.db2.gz JFXMPFFGACFIBP-UHFFFAOYSA-N 1 2 442.519 4.430 50 0 IIAALO O=C(NC[C@H](c1cccc2ccccc21)[NH+]1CCOCC1)c1cccc(Br)c1 ZINC000023106448 557001223 /nfs/dbraw/zinc/00/12/23/557001223.db2.gz SFAAWGJHWLICPL-JOCHJYFZSA-N 1 2 439.353 4.406 50 0 IIAALO O=C(NC[C@@H](c1cccc2ccccc21)[NH+]1CCOCC1)c1ccc(Br)cc1 ZINC000023106463 557001254 /nfs/dbraw/zinc/00/12/54/557001254.db2.gz AULWEAKVWCLXGL-QFIPXVFZSA-N 1 2 439.353 4.406 50 0 IIAALO CCn1c(=O)c2c(nc1SCC(=O)c1ccc(Cl)cc1)sc1c2CC[N@@H+](C)C1 ZINC000020292341 557005965 /nfs/dbraw/zinc/00/59/65/557005965.db2.gz HYFNMWXPNAVYPT-UHFFFAOYSA-N 1 2 433.986 4.094 50 0 IIAALO CCn1c(=O)c2c(nc1SCC(=O)c1ccc(Cl)cc1)sc1c2CC[N@H+](C)C1 ZINC000020292341 557005968 /nfs/dbraw/zinc/00/59/68/557005968.db2.gz HYFNMWXPNAVYPT-UHFFFAOYSA-N 1 2 433.986 4.094 50 0 IIAALO O[C@@H](COc1ccc(Cl)cc1)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000020421544 557015107 /nfs/dbraw/zinc/01/51/07/557015107.db2.gz VQHAOQQISZFQJS-XMMPIXPASA-N 1 2 436.983 4.487 50 0 IIAALO Cn1c(C[NH+]2CCN(c3ccccc3NC(=O)C3CCCCC3)CC2)nc2ccccc21 ZINC000020428255 557016101 /nfs/dbraw/zinc/01/61/01/557016101.db2.gz PEYANIXIVQXRIN-UHFFFAOYSA-N 1 2 431.584 4.414 50 0 IIAALO O=C(Cc1csc(Nc2cccc(C(F)(F)F)c2)n1)N1CCN(c2cccc[nH+]2)CC1 ZINC000023136577 557019166 /nfs/dbraw/zinc/01/91/66/557019166.db2.gz YPCUELQRNWVKRX-UHFFFAOYSA-N 1 2 447.486 4.192 50 0 IIAALO Cc1ccc(NC(=O)NCc2ccc[nH+]c2N2CCOCC2)c(OCc2ccccc2)c1 ZINC000048252634 557052234 /nfs/dbraw/zinc/05/22/34/557052234.db2.gz YUDFEXZBOMCPLY-UHFFFAOYSA-N 1 2 432.524 4.127 50 0 IIAALO O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[N@@H+](Cc1ccc(F)cc1)C1CC1 ZINC000023852396 557120713 /nfs/dbraw/zinc/12/07/13/557120713.db2.gz UBVBRZRNOHOBGZ-HHHXNRCGSA-N 1 2 443.522 4.438 50 0 IIAALO O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[N@H+](Cc1ccc(F)cc1)C1CC1 ZINC000023852396 557120714 /nfs/dbraw/zinc/12/07/14/557120714.db2.gz UBVBRZRNOHOBGZ-HHHXNRCGSA-N 1 2 443.522 4.438 50 0 IIAALO CSc1ccc(CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)cc1 ZINC000023969937 557128758 /nfs/dbraw/zinc/12/87/58/557128758.db2.gz MMHFSTHSOJWJIJ-UHFFFAOYSA-N 1 2 441.622 4.133 50 0 IIAALO COc1ccc(C[NH+]2CCN(CC(=O)N(Cc3ccco3)C3=CCCCC3)CC2)cc1F ZINC000024984808 557186219 /nfs/dbraw/zinc/18/62/19/557186219.db2.gz RJNKFKIZBRFRMK-UHFFFAOYSA-N 1 2 441.547 4.032 50 0 IIAALO COc1ccc(CN2CC[NH+](CC(=O)N(Cc3ccco3)C3=CCCCC3)CC2)cc1F ZINC000024984808 557186222 /nfs/dbraw/zinc/18/62/22/557186222.db2.gz RJNKFKIZBRFRMK-UHFFFAOYSA-N 1 2 441.547 4.032 50 0 IIAALO Cc1sc2nc([C@@H](C)[NH+]3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc(N)c2c1C ZINC000025265094 557201843 /nfs/dbraw/zinc/20/18/43/557201843.db2.gz KBCMDXNRJKFCSV-GFCCVEGCSA-N 1 2 436.507 4.187 50 0 IIAALO O=C(NC1CC[NH+](Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1)c1ccccc1 ZINC000010985791 557211289 /nfs/dbraw/zinc/21/12/89/557211289.db2.gz PCVFDFPTIUDXCW-UHFFFAOYSA-N 1 2 430.430 4.150 50 0 IIAALO CN(C)c1cc(OCC2(O)CC(N(C)C(=O)CCC3CCC3)C2)[nH+]cc1-c1ccccc1 ZINC000583651371 557240856 /nfs/dbraw/zinc/24/08/56/557240856.db2.gz LXYKKHCFNWYRLK-UHFFFAOYSA-N 1 2 437.584 4.126 50 0 IIAALO O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000023441890 557357986 /nfs/dbraw/zinc/35/79/86/557357986.db2.gz YVZSSONACCJPEE-UHFFFAOYSA-N 1 2 432.499 4.428 50 0 IIAALO CC[N@@H+]1Cc2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3)cc2C1 ZINC000225701376 557766635 /nfs/dbraw/zinc/76/66/35/557766635.db2.gz AQZRBHVNAOBWEX-UHFFFAOYSA-N 1 2 439.512 4.214 50 0 IIAALO CC[N@H+]1Cc2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3)cc2C1 ZINC000225701376 557766639 /nfs/dbraw/zinc/76/66/39/557766639.db2.gz AQZRBHVNAOBWEX-UHFFFAOYSA-N 1 2 439.512 4.214 50 0 IIAALO O=C(NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1)c1cccc(Cl)c1 ZINC000058135950 563143405 /nfs/dbraw/zinc/14/34/05/563143405.db2.gz YIYQWHXXRBXVRN-QHCPKHFHSA-N 1 2 438.934 4.167 50 0 IIAALO O=C(NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2F)CC1)OCc1ccccc1 ZINC000058136042 563143501 /nfs/dbraw/zinc/14/35/01/563143501.db2.gz LHDGDJYQPUPVRR-XMMPIXPASA-N 1 2 434.515 4.010 50 0 IIAALO O[C@@H](COc1ccc2c(c1)CCC2)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000001153403 568663407 /nfs/dbraw/zinc/66/34/07/568663407.db2.gz ZPOCRGWTEAMRMZ-HHHXNRCGSA-N 1 2 442.603 4.322 50 0 IIAALO CCC[C@@H](C)NC(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(OC)cc1 ZINC000025749582 568779267 /nfs/dbraw/zinc/77/92/67/568779267.db2.gz QUERIRQHOWDAPP-QZTJIDSGSA-N 1 2 445.633 4.220 50 0 IIAALO Cc1nc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc(N2CCCCC2)[nH+]1 ZINC000015671347 568802932 /nfs/dbraw/zinc/80/29/32/568802932.db2.gz DIUIBJQWDLIGKW-UHFFFAOYSA-N 1 2 441.532 4.459 50 0 IIAALO COc1ccccc1N1CCN(c2ncc3c(n2)CC[N@@H+](Cc2ccc(Cl)cc2)C3)CC1 ZINC000015779613 568824898 /nfs/dbraw/zinc/82/48/98/568824898.db2.gz ITPRZZXJYJTTPD-UHFFFAOYSA-N 1 2 449.986 4.024 50 0 IIAALO COc1ccccc1N1CCN(c2ncc3c(n2)CC[N@H+](Cc2ccc(Cl)cc2)C3)CC1 ZINC000015779613 568824901 /nfs/dbraw/zinc/82/49/01/568824901.db2.gz ITPRZZXJYJTTPD-UHFFFAOYSA-N 1 2 449.986 4.024 50 0 IIAALO Cc1c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)sc2nc(-c3ccc(F)cc3)cn12 ZINC000015786515 568836343 /nfs/dbraw/zinc/83/63/43/568836343.db2.gz BOFADMFTLFECIH-UHFFFAOYSA-N 1 2 434.540 4.468 50 0 IIAALO Cc1cccc(NC(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)c1C ZINC000009794085 568884343 /nfs/dbraw/zinc/88/43/43/568884343.db2.gz WHHMCUIBFHFKHP-MRXNPFEDSA-N 1 2 427.549 4.377 50 0 IIAALO C[N@H+](CC(=O)Nc1sc2c(c1C(N)=O)CCCC2)Cc1ccc(Cl)c(Cl)c1 ZINC000012973983 568889662 /nfs/dbraw/zinc/88/96/62/568889662.db2.gz HYGSFEGAVYWJPM-UHFFFAOYSA-N 1 2 426.369 4.103 50 0 IIAALO C[N@@H+](CC(=O)Nc1sc2c(c1C(N)=O)CCCC2)Cc1ccc(Cl)c(Cl)c1 ZINC000012973983 568889664 /nfs/dbraw/zinc/88/96/64/568889664.db2.gz HYGSFEGAVYWJPM-UHFFFAOYSA-N 1 2 426.369 4.103 50 0 IIAALO Cc1ccc(-n2ncc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2C(F)(F)F)cc1 ZINC000012998919 568897894 /nfs/dbraw/zinc/89/78/94/568897894.db2.gz GBCYPNAHMQYXBR-UHFFFAOYSA-N 1 2 428.458 4.158 50 0 IIAALO Cc1nn(C)c2nc(C(C)C)cc(C(=O)Nc3nc(C[NH+]4CCC(C)CC4)cs3)c12 ZINC000012998867 568897914 /nfs/dbraw/zinc/89/79/14/568897914.db2.gz QBGRSBLZIVKHAW-UHFFFAOYSA-N 1 2 426.590 4.341 50 0 IIAALO Cc1ccc([C@H](C)NC(=O)C[N@@H+]2CCc3ccccc3[C@@H]2C(=O)N2CCCCC2)c(C)c1 ZINC000064611389 568940242 /nfs/dbraw/zinc/94/02/42/568940242.db2.gz MWFVTFSOGGYSEJ-HFZDXXHNSA-N 1 2 433.596 4.093 50 0 IIAALO Cc1ccc([C@H](C)NC(=O)C[N@H+]2CCc3ccccc3[C@@H]2C(=O)N2CCCCC2)c(C)c1 ZINC000064611389 568940243 /nfs/dbraw/zinc/94/02/43/568940243.db2.gz MWFVTFSOGGYSEJ-HFZDXXHNSA-N 1 2 433.596 4.093 50 0 IIAALO CCNC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2cccc(OC)c2)n1 ZINC000036065716 568945065 /nfs/dbraw/zinc/94/50/65/568945065.db2.gz CFVFDLWODKAKKX-UHFFFAOYSA-N 1 2 432.524 4.159 50 0 IIAALO CCNC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc(OC)c2)n1 ZINC000036065716 568945067 /nfs/dbraw/zinc/94/50/67/568945067.db2.gz CFVFDLWODKAKKX-UHFFFAOYSA-N 1 2 432.524 4.159 50 0 IIAALO CC[C@@H](C)[N@H+](Cc1nc(C(=O)NCc2ccccc2)co1)Cc1ccc(OC)cc1OC ZINC000036082581 568946843 /nfs/dbraw/zinc/94/68/43/568946843.db2.gz ZQCNRNWMPVLVKG-GOSISDBHSA-N 1 2 437.540 4.423 50 0 IIAALO CC[C@@H](C)[N@@H+](Cc1nc(C(=O)NCc2ccccc2)co1)Cc1ccc(OC)cc1OC ZINC000036082581 568946844 /nfs/dbraw/zinc/94/68/44/568946844.db2.gz ZQCNRNWMPVLVKG-GOSISDBHSA-N 1 2 437.540 4.423 50 0 IIAALO O=C(N[C@@H]1CCCc2ccccc21)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2)CC1 ZINC000036252428 568984253 /nfs/dbraw/zinc/98/42/53/568984253.db2.gz WTFVHCFUCHMJLU-CLJLJLNGSA-N 1 2 445.607 4.197 50 0 IIAALO O=C(N[C@@H]1CCCc2ccccc21)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2)CC1 ZINC000036252424 568984302 /nfs/dbraw/zinc/98/43/02/568984302.db2.gz WTFVHCFUCHMJLU-FTJBHMTQSA-N 1 2 445.607 4.197 50 0 IIAALO CC(C)CNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000036251495 568984572 /nfs/dbraw/zinc/98/45/72/568984572.db2.gz OXYLYHYNBXJJMX-FQEVSTJZSA-N 1 2 440.415 4.082 50 0 IIAALO CCCN(C)c1cc(CC)[nH+]c(SCc2ccc(C(=O)NC[C@H]3CCCO3)cc2)n1 ZINC000006802063 568995401 /nfs/dbraw/zinc/99/54/01/568995401.db2.gz UJDHUCZEQRAOKM-HXUWFJFHSA-N 1 2 428.602 4.086 50 0 IIAALO C[C@@H](NC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccccc2)CC1)c1ccccc1 ZINC000036310442 568996598 /nfs/dbraw/zinc/99/65/98/568996598.db2.gz UILXMGNRIVPOCE-HYBUGGRVSA-N 1 2 434.584 4.272 50 0 IIAALO C[C@H](NC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccccc2)CC1)c1ccccc1 ZINC000036310444 568996643 /nfs/dbraw/zinc/99/66/43/568996643.db2.gz UILXMGNRIVPOCE-RDPSFJRHSA-N 1 2 434.584 4.272 50 0 IIAALO Cc1nn(C)c2nc(-c3ccc(C)cc3)cc(C(=O)N3CC[NH+](Cc4cccs4)CC3)c12 ZINC000036613228 569123747 /nfs/dbraw/zinc/12/37/47/569123747.db2.gz YRDGTVRNKXZQAZ-UHFFFAOYSA-N 1 2 445.592 4.272 50 0 IIAALO COc1ccc(-c2cc(C(F)F)nc(N3CC[NH+](Cc4ccco4)CC3)n2)cc1OC ZINC000036614129 569123935 /nfs/dbraw/zinc/12/39/35/569123935.db2.gz SEENLJNFYHOALO-UHFFFAOYSA-N 1 2 430.455 4.014 50 0 IIAALO COc1ccc(CNC(=O)N2CCC[C@@]3(C2)Nc2ccccc2NC3=[NH+]C2CCCC2)cc1 ZINC000065260025 569124931 /nfs/dbraw/zinc/12/49/31/569124931.db2.gz RTCGNGSDIXXTNA-SANMLTNESA-N 1 2 447.583 4.427 50 0 IIAALO O=C(COc1ccc(F)cc1)N1CCC[C@]2(C1)Nc1ccccc1NC2=[NH+]C1CCCC1 ZINC000065259972 569124994 /nfs/dbraw/zinc/12/49/94/569124994.db2.gz ILGZQXIJNGUVGN-RUZDIDTESA-N 1 2 436.531 4.254 50 0 IIAALO COc1cc(OC)cc(C(=O)N2CCC[C@@]3(C2)Nc2ccccc2NC3=[NH+]C(C)(C)C)c1 ZINC000065260089 569125009 /nfs/dbraw/zinc/12/50/09/569125009.db2.gz OHVRXAWLBRJKIY-VWLOTQADSA-N 1 2 436.556 4.222 50 0 IIAALO COc1cccc(CNC(=O)N2CCC[C@]3(C2)Nc2ccccc2NC3=[NH+]C(C)(C)C)c1 ZINC000065260144 569125015 /nfs/dbraw/zinc/12/50/15/569125015.db2.gz XOYBZKOLWCJPDC-RUZDIDTESA-N 1 2 435.572 4.283 50 0 IIAALO CCn1cc(Cl)c(C(=O)N2CCC[C@]3(C2)Nc2ccccc2NC3=[NH+]C(C)(C)C)n1 ZINC000065260116 569125027 /nfs/dbraw/zinc/12/50/27/569125027.db2.gz LWAOCXOOYSXRHU-JOCHJYFZSA-N 1 2 428.968 4.075 50 0 IIAALO Cc1nc(-n2cccn2)cc(Nc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2)[nH+]1 ZINC000036705522 569134364 /nfs/dbraw/zinc/13/43/64/569134364.db2.gz RNAIOTWVPVEHLS-UHFFFAOYSA-N 1 2 429.440 4.087 50 0 IIAALO O=C(Nc1cccc2c1CN(c1cccc[nH+]1)C2)[C@H]1CC(=O)N(c2ccccc2Cl)C1 ZINC000089814083 569165112 /nfs/dbraw/zinc/16/51/12/569165112.db2.gz OZMHQTCFNZLWDN-KRWDZBQOSA-N 1 2 432.911 4.247 50 0 IIAALO Cc1cc(C)c(S(=O)(=O)Nc2ccc(Nc3nc(N(C)C)cc(C)[nH+]3)cc2)c(C)c1 ZINC000016994305 569169844 /nfs/dbraw/zinc/16/98/44/569169844.db2.gz JQEWYYLRRSOCRD-UHFFFAOYSA-N 1 2 425.558 4.321 50 0 IIAALO Cc1noc(C)c1CSc1ncccc1C(=O)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000027315176 569190302 /nfs/dbraw/zinc/19/03/02/569190302.db2.gz CZMDYTXVMGBZFI-UHFFFAOYSA-N 1 2 440.544 4.076 50 0 IIAALO CCNC(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3sc4cc(C)ccc4n23)CC1 ZINC000037399604 569194563 /nfs/dbraw/zinc/19/45/63/569194563.db2.gz WHIJBPQEDIKLNR-UHFFFAOYSA-N 1 2 433.581 4.372 50 0 IIAALO COc1cccc(CN(C)C(=O)C[N@@H+]2CCC[C@@H]2c2nc3ccccc3s2)c1OC ZINC000007738034 569199793 /nfs/dbraw/zinc/19/97/93/569199793.db2.gz GPYBYOWSLPITST-GOSISDBHSA-N 1 2 425.554 4.109 50 0 IIAALO COc1cccc(CN(C)C(=O)C[N@H+]2CCC[C@@H]2c2nc3ccccc3s2)c1OC ZINC000007738034 569199795 /nfs/dbraw/zinc/19/97/95/569199795.db2.gz GPYBYOWSLPITST-GOSISDBHSA-N 1 2 425.554 4.109 50 0 IIAALO CC[N@H+](CC(=O)N1CCC(C2N=NC(=S)N2C(C)C)CC1)Cc1ccccc1Cl ZINC000253404412 569265111 /nfs/dbraw/zinc/26/51/11/569265111.db2.gz KOYAWUOMOXLEQF-UHFFFAOYSA-N 1 2 436.025 4.029 50 0 IIAALO CC[N@@H+](CC(=O)N1CCC(C2N=NC(=S)N2C(C)C)CC1)Cc1ccccc1Cl ZINC000253404412 569265112 /nfs/dbraw/zinc/26/51/12/569265112.db2.gz KOYAWUOMOXLEQF-UHFFFAOYSA-N 1 2 436.025 4.029 50 0 IIAALO O=C(C[NH+]1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(OC(F)(F)Cl)cc1 ZINC000054959692 569268116 /nfs/dbraw/zinc/26/81/16/569268116.db2.gz ILXRAVRMXYMLIY-UHFFFAOYSA-N 1 2 430.282 4.269 50 0 IIAALO Cc1ccc(OC[C@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1 ZINC000019367640 569319035 /nfs/dbraw/zinc/31/90/35/569319035.db2.gz VNLCTNXQRFQKHM-AREMUKBSSA-N 1 2 430.592 4.450 50 0 IIAALO CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCCC[C@H]1c1[nH]cc[nH+]1 ZINC000079019981 569322388 /nfs/dbraw/zinc/32/23/88/569322388.db2.gz WOJPUTPUAIIYFI-SFHVURJKSA-N 1 2 438.553 4.481 50 0 IIAALO COc1cc(C[N@H+](C)Cc2nccn2C)ccc1OCc1ccc(Br)cc1 ZINC000096003578 569379260 /nfs/dbraw/zinc/37/92/60/569379260.db2.gz NZIGUUHHCAXZRZ-UHFFFAOYSA-N 1 2 430.346 4.402 50 0 IIAALO COc1cc(C[N@@H+](C)Cc2nccn2C)ccc1OCc1ccc(Br)cc1 ZINC000096003578 569379261 /nfs/dbraw/zinc/37/92/61/569379261.db2.gz NZIGUUHHCAXZRZ-UHFFFAOYSA-N 1 2 430.346 4.402 50 0 IIAALO COc1cc(CN(C)Cc2[nH+]ccn2C)ccc1OCc1ccc(Br)cc1 ZINC000096003578 569379262 /nfs/dbraw/zinc/37/92/62/569379262.db2.gz NZIGUUHHCAXZRZ-UHFFFAOYSA-N 1 2 430.346 4.402 50 0 IIAALO COc1cccc(Cc2c(C)[nH+]c(C3CC3)nc2N2CCN(C(=O)c3cccs3)CC2)c1 ZINC000096316897 569392993 /nfs/dbraw/zinc/39/29/93/569392993.db2.gz AYYDFTJSYFBFJQ-UHFFFAOYSA-N 1 2 448.592 4.286 50 0 IIAALO C[N@@H+](Cc1ccccc1)CN1c2ccccc2C2(OCC(C)(c3ccccc3)CO2)C1=O ZINC000055398913 569404278 /nfs/dbraw/zinc/40/42/78/569404278.db2.gz JHCIHKBWJHDFRN-UHFFFAOYSA-N 1 2 428.532 4.280 50 0 IIAALO C[N@H+](Cc1ccccc1)CN1c2ccccc2C2(OCC(C)(c3ccccc3)CO2)C1=O ZINC000055398913 569404280 /nfs/dbraw/zinc/40/42/80/569404280.db2.gz JHCIHKBWJHDFRN-UHFFFAOYSA-N 1 2 428.532 4.280 50 0 IIAALO COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)[NH+]1CCN(c2ccc(O)cc2)CC1 ZINC000057296983 569430685 /nfs/dbraw/zinc/43/06/85/569430685.db2.gz FSMNEFKMJXIHJS-RUZDIDTESA-N 1 2 431.536 4.211 50 0 IIAALO COc1ccccc1[C@H](NC(=O)c1ccc(Sc2ccccn2)cc1)c1[nH+]ccn1C ZINC000058138530 569448470 /nfs/dbraw/zinc/44/84/70/569448470.db2.gz MMCJJPKBCAAAIP-QFIPXVFZSA-N 1 2 430.533 4.494 50 0 IIAALO O=C(Cc1cn2ccccc2[nH+]1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000032427757 569461660 /nfs/dbraw/zinc/46/16/60/569461660.db2.gz ZSYMYDGBCJZTAK-UHFFFAOYSA-N 1 2 425.467 4.185 50 0 IIAALO CCOC(=O)C1C(C[N@H+](CC)Cc2ccccc2)=NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000067205058 569464602 /nfs/dbraw/zinc/46/46/02/569464602.db2.gz GUZGBTWNSSQDFH-OAQYLSRUSA-N 1 2 427.932 4.033 50 0 IIAALO CCOC(=O)C1C(C[N@@H+](CC)Cc2ccccc2)=NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000067205058 569464603 /nfs/dbraw/zinc/46/46/03/569464603.db2.gz GUZGBTWNSSQDFH-OAQYLSRUSA-N 1 2 427.932 4.033 50 0 IIAALO C[C@@H](NC(=O)C[C@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1)C12CC3CC(CC(C3)C1)C2 ZINC000008662173 569469900 /nfs/dbraw/zinc/46/99/00/569469900.db2.gz BDWWNXHESBCDBA-MASXVTNBSA-N 1 2 446.595 4.125 50 0 IIAALO COc1ccc(-c2nnc(SCc3cn4cc(C)ccc4[nH+]3)n2C[C@H]2CCCO2)cc1 ZINC000008720000 569471499 /nfs/dbraw/zinc/47/14/99/569471499.db2.gz RPSNISQIYUYDCN-HXUWFJFHSA-N 1 2 435.553 4.381 50 0 IIAALO C[C@@H](Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cn1 ZINC000008723904 569471920 /nfs/dbraw/zinc/47/19/20/569471920.db2.gz KXVQIXMEHXGYMQ-OAHLLOKOSA-N 1 2 442.976 4.031 50 0 IIAALO O=C(C[NH+](Cc1cccs1)Cc1cccs1)Nc1ccc(N2CCOCC2)cc1 ZINC000008780376 569475564 /nfs/dbraw/zinc/47/55/64/569475564.db2.gz BRDJVQSVWGSVEN-UHFFFAOYSA-N 1 2 427.595 4.287 50 0 IIAALO CC[C@H](c1nnc(SCC(=O)N2CCc3ccccc3C2)n1Cc1ccccc1)[NH+](C)C ZINC000008849976 569479307 /nfs/dbraw/zinc/47/93/07/569479307.db2.gz JVHSLIMXVYUKNH-JOCHJYFZSA-N 1 2 449.624 4.016 50 0 IIAALO O=S1(=O)C[C@@H]2[NH+]=C(SCc3ccc(Cl)cc3)N(Cc3ccccc3Cl)[C@H]2C1 ZINC000008991365 569495254 /nfs/dbraw/zinc/49/52/54/569495254.db2.gz AZNGDFUXTOVOKD-ROUUACIJSA-N 1 2 441.405 4.264 50 0 IIAALO COc1cc(/C=C2/c3ccc(Cl)cc3N(C[NH+]3CCCC3)C2=O)cc(OC)c1OC ZINC000009050251 569498583 /nfs/dbraw/zinc/49/85/83/569498583.db2.gz DUNWQQVSIVLPKX-ZDLGFXPLSA-N 1 2 428.916 4.306 50 0 IIAALO O=C(Nc1nc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cs1)c1cccc(Cl)c1 ZINC000040355229 569499729 /nfs/dbraw/zinc/49/97/29/569499729.db2.gz HGNYHLCTIKOMOH-UHFFFAOYSA-N 1 2 440.956 4.007 50 0 IIAALO C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009219713 569512472 /nfs/dbraw/zinc/51/24/72/569512472.db2.gz MDFWNBBAZKKJMD-YLJYHZDGSA-N 1 2 436.943 4.255 50 0 IIAALO CC1CC[NH+](Cc2csc(NC(=O)Cn3c4ccccc4nc3C(F)(F)F)n2)CC1 ZINC000009224061 569513098 /nfs/dbraw/zinc/51/30/98/569513098.db2.gz PAKXXGSWJWUUCK-UHFFFAOYSA-N 1 2 437.491 4.382 50 0 IIAALO Cn1ncc2c1nc[nH+]c2N1CCC([C@H]2CCCCCN2C(=O)Nc2ccccc2)CC1 ZINC000069892860 569523011 /nfs/dbraw/zinc/52/30/11/569523011.db2.gz FUAJLWWFWBLNBB-OAQYLSRUSA-N 1 2 433.560 4.056 50 0 IIAALO COCCn1c(=O)c2c3c(sc2nc1SCc1cn2cccc(C)c2[nH+]1)CCCC3 ZINC000009492574 569540610 /nfs/dbraw/zinc/54/06/10/569540610.db2.gz SAWQIKUPWXGSAI-UHFFFAOYSA-N 1 2 440.594 4.232 50 0 IIAALO COc1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(C)cc2C)c(OC)c1 ZINC000009517743 569543809 /nfs/dbraw/zinc/54/38/09/569543809.db2.gz DCMTURCIURENFH-UHFFFAOYSA-N 1 2 449.536 4.180 50 0 IIAALO C[N@H+](CC(=O)Nc1ccc(N2CCCCCC2)cc1)Cc1cnn(Cc2ccccc2)c1 ZINC000009549170 569546537 /nfs/dbraw/zinc/54/65/37/569546537.db2.gz UMQPDYQENZJBDM-UHFFFAOYSA-N 1 2 431.584 4.382 50 0 IIAALO C[N@@H+](CC(=O)Nc1ccc(N2CCCCCC2)cc1)Cc1cnn(Cc2ccccc2)c1 ZINC000009549170 569546538 /nfs/dbraw/zinc/54/65/38/569546538.db2.gz UMQPDYQENZJBDM-UHFFFAOYSA-N 1 2 431.584 4.382 50 0 IIAALO C[C@H](NC(=S)Nc1ccccc1OC(F)(F)F)[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000077203535 569586608 /nfs/dbraw/zinc/58/66/08/569586608.db2.gz BRAJYEOBULYXEQ-SUMWQHHRSA-N 1 2 445.532 4.395 50 0 IIAALO O=C(NCCn1c(CCc2ccccc2)[nH+]c2ccccc21)Nc1ccc2c(c1)OCCO2 ZINC000033252160 569587354 /nfs/dbraw/zinc/58/73/54/569587354.db2.gz GZOZUQTZJSKLAL-UHFFFAOYSA-N 1 2 442.519 4.414 50 0 IIAALO O=C(CSc1nc2ccccc2nc1-c1ccccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000002479645 132254842 /nfs/dbraw/zinc/25/48/42/132254842.db2.gz NNXWKJZCYLIIRL-UHFFFAOYSA-N 1 2 441.560 4.133 50 0 IIAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(N3CCC(C)CC3)n2n1 ZINC000006739401 132278395 /nfs/dbraw/zinc/27/83/95/132278395.db2.gz YRNSEMOLGYVJPD-UHFFFAOYSA-N 1 2 425.540 4.415 50 0 IIAALO Cc1cc(N2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000009469490 132318662 /nfs/dbraw/zinc/31/86/62/132318662.db2.gz AGWNGKPJPOGHPK-UHFFFAOYSA-N 1 2 440.551 4.210 50 0 IIAALO O=S(=O)(c1ccccc1)c1cnc2ccccc2c1N1CC[NH+](Cc2ccccc2)CC1 ZINC000009969329 132333076 /nfs/dbraw/zinc/33/30/76/132333076.db2.gz YSXUWDKQYZSCAC-UHFFFAOYSA-N 1 2 443.572 4.390 50 0 IIAALO Cc1cc(N2CCN(c3nc(-c4cccnc4)nc4ccccc43)CC2)nc(C(C)C)[nH+]1 ZINC000014129232 132356172 /nfs/dbraw/zinc/35/61/72/132356172.db2.gz CIGJMWDQYNUPHI-UHFFFAOYSA-N 1 2 425.540 4.240 50 0 IIAALO CC(=O)N1CCc2cc(NC(=O)C[N@@H+]3CCc4sccc4[C@H]3c3ccccc3)ccc21 ZINC000012744889 519632051 /nfs/dbraw/zinc/63/20/51/519632051.db2.gz MPNAIKMQGGMOSS-RUZDIDTESA-N 1 2 431.561 4.243 50 0 IIAALO CC(=O)N1CCc2cc(NC(=O)C[N@H+]3CCc4sccc4[C@H]3c3ccccc3)ccc21 ZINC000012744889 519632054 /nfs/dbraw/zinc/63/20/54/519632054.db2.gz MPNAIKMQGGMOSS-RUZDIDTESA-N 1 2 431.561 4.243 50 0 IIAALO CC(=O)Nc1ccc2[nH+]c(N3CCC(C(=O)NCCCc4ccccc4)CC3)cc(C)c2c1 ZINC000021704310 519734950 /nfs/dbraw/zinc/73/49/50/519734950.db2.gz CRZITFGGZNSKSX-UHFFFAOYSA-N 1 2 444.579 4.467 50 0 IIAALO CCOC(=O)C1=C(C[N@H+](Cc2ccco2)C2CCCC2)NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560336 520509160 /nfs/dbraw/zinc/50/91/60/520509160.db2.gz KTGIGYRLXKIITI-HSZRJFAPSA-N 1 2 437.540 4.204 50 0 IIAALO CCOC(=O)C1=C(C[N@@H+](Cc2ccco2)C2CCCC2)NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560336 520509169 /nfs/dbraw/zinc/50/91/69/520509169.db2.gz KTGIGYRLXKIITI-HSZRJFAPSA-N 1 2 437.540 4.204 50 0 IIAALO CCCc1nc2sc3c(nc(SC)nc3NCC[NH+]3CCOCC3)c2c2c1CCC2 ZINC000020442054 521543456 /nfs/dbraw/zinc/54/34/56/521543456.db2.gz MRBLZXSRARCZPO-UHFFFAOYSA-N 1 2 443.642 4.147 50 0 IIAALO COc1cc(OC)cc([C@H](NC(=O)Cc2c(Cl)cccc2Cl)c2[nH+]ccn2C)c1 ZINC000012507394 522883831 /nfs/dbraw/zinc/88/38/31/522883831.db2.gz HQXYJIXMDFQCLV-FQEVSTJZSA-N 1 2 434.323 4.192 50 0 IIAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)NC(C)(C)C)[N@H+](Cc1cccc(F)c1)CC2 ZINC000036043182 523037647 /nfs/dbraw/zinc/03/76/47/523037647.db2.gz IJNZBJPTNIIBOY-WAIKUNEKSA-N 1 2 443.563 4.429 50 0 IIAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)NC(C)(C)C)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000036043182 523037654 /nfs/dbraw/zinc/03/76/54/523037654.db2.gz IJNZBJPTNIIBOY-WAIKUNEKSA-N 1 2 443.563 4.429 50 0 IIAALO COc1cc2c(cc1OC)[C@H](CNC(=O)Cc1ccccc1)[N@H+](Cc1cccc(F)c1)CC2 ZINC000036040992 523047025 /nfs/dbraw/zinc/04/70/25/523047025.db2.gz WGWJIHJRAQDIRQ-DEOSSOPVSA-N 1 2 448.538 4.301 50 0 IIAALO COc1cc2c(cc1OC)[C@H](CNC(=O)Cc1ccccc1)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000036040992 523047037 /nfs/dbraw/zinc/04/70/37/523047037.db2.gz WGWJIHJRAQDIRQ-DEOSSOPVSA-N 1 2 448.538 4.301 50 0 IIAALO COc1ccc(C[N@@H+]2CCOc3ccc([C@](C)(O)COc4ccccc4)cc3C2)c(OC)c1 ZINC000012245605 524035782 /nfs/dbraw/zinc/03/57/82/524035782.db2.gz BHMCQMNHJBDRBS-HHHXNRCGSA-N 1 2 449.547 4.385 50 0 IIAALO COc1ccc(C[N@H+]2CCOc3ccc([C@](C)(O)COc4ccccc4)cc3C2)c(OC)c1 ZINC000012245605 524035784 /nfs/dbraw/zinc/03/57/84/524035784.db2.gz BHMCQMNHJBDRBS-HHHXNRCGSA-N 1 2 449.547 4.385 50 0 IIAALO COc1ccc(CNC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccs2)cc1OC ZINC000012743865 524051127 /nfs/dbraw/zinc/05/11/27/524051127.db2.gz LUEVKFFFMOCJHG-QFIPXVFZSA-N 1 2 428.579 4.091 50 0 IIAALO COc1ccc(CNC(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccs2)cc1OC ZINC000012743865 524051131 /nfs/dbraw/zinc/05/11/31/524051131.db2.gz LUEVKFFFMOCJHG-QFIPXVFZSA-N 1 2 428.579 4.091 50 0 IIAALO C[C@H]1CCC[N@H+](Cc2csc(NC(=O)CNC(=O)c3ccc(Cl)cc3Cl)n2)C1 ZINC000012759730 524099896 /nfs/dbraw/zinc/09/98/96/524099896.db2.gz RKLQJLQHCKOEJJ-LBPRGKRZSA-N 1 2 441.384 4.050 50 0 IIAALO C[C@H]1CCC[N@@H+](Cc2csc(NC(=O)CNC(=O)c3ccc(Cl)cc3Cl)n2)C1 ZINC000012759730 524099907 /nfs/dbraw/zinc/09/99/07/524099907.db2.gz RKLQJLQHCKOEJJ-LBPRGKRZSA-N 1 2 441.384 4.050 50 0 IIAALO C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022039303 524279599 /nfs/dbraw/zinc/27/95/99/524279599.db2.gz RQOUEMHKNUZUAP-FQEVSTJZSA-N 1 2 443.547 4.227 50 0 IIAALO COc1ccccc1N1CCN(c2[nH+]cnc3c2cnn3-c2ccc(C)c(Cl)c2)CC1 ZINC000020662144 524565897 /nfs/dbraw/zinc/56/58/97/524565897.db2.gz UVKXBIPSWFDWEL-UHFFFAOYSA-N 1 2 434.931 4.113 50 0 IIAALO COc1ccc(NC(=O)Nc2ccc(Nc3cc(N4CCOCC4)[nH+]c(C)n3)cc2)cc1 ZINC000021795570 524580044 /nfs/dbraw/zinc/58/00/44/524580044.db2.gz QAKHAFFALNVJAE-UHFFFAOYSA-N 1 2 434.500 4.018 50 0 IIAALO COc1ccc(NC(C)=O)cc1NC(=O)C[N@@H+]1CCc2sccc2[C@H]1c1ccccc1 ZINC000012761410 524667349 /nfs/dbraw/zinc/66/73/49/524667349.db2.gz NNSHHSLMOOLMOC-XMMPIXPASA-N 1 2 435.549 4.301 50 0 IIAALO COc1ccc(NC(C)=O)cc1NC(=O)C[N@H+]1CCc2sccc2[C@H]1c1ccccc1 ZINC000012761410 524667359 /nfs/dbraw/zinc/66/73/59/524667359.db2.gz NNSHHSLMOOLMOC-XMMPIXPASA-N 1 2 435.549 4.301 50 0 IIAALO Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccco2)[N@@H+]2CCc3ccccc3C2)cc1Cl ZINC000022907612 525006421 /nfs/dbraw/zinc/00/64/21/525006421.db2.gz ALJAJNMEMKNOLN-OAQYLSRUSA-N 1 2 437.927 4.096 50 0 IIAALO Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccco2)[N@H+]2CCc3ccccc3C2)cc1Cl ZINC000022907612 525006431 /nfs/dbraw/zinc/00/64/31/525006431.db2.gz ALJAJNMEMKNOLN-OAQYLSRUSA-N 1 2 437.927 4.096 50 0 IIAALO COc1ccc([C@@H](NC(=O)CSCc2nc3ccccc3s2)c2[nH+]ccn2C)cc1 ZINC000024025405 525195734 /nfs/dbraw/zinc/19/57/34/525195734.db2.gz YXTMIMPVVAJQAI-OAQYLSRUSA-N 1 2 438.578 4.177 50 0 IIAALO COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccco3)c(N3CCCC3)[nH+]c2c1 ZINC000012155373 525626333 /nfs/dbraw/zinc/62/63/33/525626333.db2.gz QOUMENHWAFIDHJ-NRFANRHFSA-N 1 2 435.524 4.258 50 0 IIAALO COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccco3)c(N3CCCC3)[nH+]c2c1 ZINC000012155378 525628877 /nfs/dbraw/zinc/62/88/77/525628877.db2.gz QOUMENHWAFIDHJ-OAQYLSRUSA-N 1 2 435.524 4.258 50 0 IIAALO Cc1cc2occ(CC(=O)Nc3ccccc3C(=O)N3CC[NH+](C)CC3)c2cc1C(C)C ZINC000012742031 525698908 /nfs/dbraw/zinc/69/89/08/525698908.db2.gz QWLSAYZSLGDRTF-UHFFFAOYSA-N 1 2 433.552 4.433 50 0 IIAALO Cc1ccc(-c2cc(C(=O)N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)[nH]n2)c(C)c1 ZINC000020531696 525720466 /nfs/dbraw/zinc/72/04/66/525720466.db2.gz PATXUHXUEWWEPR-UHFFFAOYSA-N 1 2 438.959 4.184 50 0 IIAALO C[C@@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1)C(=O)N1CCc2ccccc21 ZINC000021241850 526012223 /nfs/dbraw/zinc/01/22/23/526012223.db2.gz QCEWCPZRUCVSHG-LJQANCHMSA-N 1 2 447.608 4.323 50 0 IIAALO C[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000021577208 526143408 /nfs/dbraw/zinc/14/34/08/526143408.db2.gz XAPIDUKOUKNMKW-KRZKXXONSA-N 1 2 433.474 4.243 50 0 IIAALO C[C@H](C(=O)Nc1cccc(Cl)c1Cl)[NH+]1CCC(C(=O)NCc2ccccc2)CC1 ZINC000012821546 526155896 /nfs/dbraw/zinc/15/58/96/526155896.db2.gz PMWHBFJUDXIYGF-OAHLLOKOSA-N 1 2 434.367 4.349 50 0 IIAALO C[C@H](c1nc2ccccc2s1)[N@H+](C)CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000012913263 526180797 /nfs/dbraw/zinc/18/07/97/526180797.db2.gz ONHKFYKOVFBFCW-VQIMIIECSA-N 1 2 437.565 4.424 50 0 IIAALO C[C@H](c1nc2ccccc2s1)[N@@H+](C)CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000012913263 526180807 /nfs/dbraw/zinc/18/08/07/526180807.db2.gz ONHKFYKOVFBFCW-VQIMIIECSA-N 1 2 437.565 4.424 50 0 IIAALO Cc1ccc2cc(CN(CCc3ccc(F)cc3)C(=O)Cn3cccn3)c(N(C)C)[nH+]c2c1 ZINC000012217968 526228907 /nfs/dbraw/zinc/22/89/07/526228907.db2.gz KFVFQKYWVWRUOD-UHFFFAOYSA-N 1 2 445.542 4.216 50 0 IIAALO Oc1cccc(C[N@@H+]2CCOc3ccc(C4(O)CCN(c5ccccc5F)CC4)cc3C2)c1 ZINC000012243422 526357916 /nfs/dbraw/zinc/35/79/16/526357916.db2.gz HFNGHRZDLNPPIB-UHFFFAOYSA-N 1 2 448.538 4.414 50 0 IIAALO Oc1cccc(C[N@H+]2CCOc3ccc(C4(O)CCN(c5ccccc5F)CC4)cc3C2)c1 ZINC000012243422 526357922 /nfs/dbraw/zinc/35/79/22/526357922.db2.gz HFNGHRZDLNPPIB-UHFFFAOYSA-N 1 2 448.538 4.414 50 0 IIAALO Cc1noc(C)c1CCC(=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000020917348 526485092 /nfs/dbraw/zinc/48/50/92/526485092.db2.gz MSNMNCPZGGFXRV-UHFFFAOYSA-N 1 2 439.506 4.436 50 0 IIAALO Cc1noc2nc(-c3ccccc3)cc(C(=O)N3CC[NH+](CCOc4ccccc4)CC3)c12 ZINC000022888464 526677117 /nfs/dbraw/zinc/67/71/17/526677117.db2.gz ORIHLUNFKDLAMN-UHFFFAOYSA-N 1 2 442.519 4.035 50 0 IIAALO O=C(c1ccc2c(c1)OCCO2)C1CC[NH+](Cc2ccc(F)cc2Br)CC1 ZINC000012784415 526726728 /nfs/dbraw/zinc/72/67/28/526726728.db2.gz YNAKCMIQNFWTQO-UHFFFAOYSA-N 1 2 434.305 4.454 50 0 IIAALO Cc1nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000035768954 526729377 /nfs/dbraw/zinc/72/93/77/526729377.db2.gz VXBKRJKROLCTMS-UHFFFAOYSA-N 1 2 438.934 4.439 50 0 IIAALO Cc1nc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c(Cc2ccccc2F)c(C)[nH+]1 ZINC000035887626 526729906 /nfs/dbraw/zinc/72/99/06/526729906.db2.gz UPJWHVMDFLQPPL-UHFFFAOYSA-N 1 2 438.934 4.439 50 0 IIAALO O=C(C[NH+]1CCN(c2ccccc2)CC1)N1N=C(c2cccs2)C[C@H]1c1cccs1 ZINC000036049183 526781820 /nfs/dbraw/zinc/78/18/20/526781820.db2.gz RZNDNEPTTBKXOB-FQEVSTJZSA-N 1 2 436.606 4.310 50 0 IIAALO Clc1cc(CN2CC[NH+](Cc3nc4ccccc4s3)CC2)cc2c1OCCCO2 ZINC000022802980 526926424 /nfs/dbraw/zinc/92/64/24/526926424.db2.gz NISKIMCSVXVTPC-UHFFFAOYSA-N 1 2 429.973 4.429 50 0 IIAALO Cn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1 ZINC000021357161 527113606 /nfs/dbraw/zinc/11/36/06/527113606.db2.gz SZRAYBDNUKOMAR-UHFFFAOYSA-N 1 2 427.476 4.438 50 0 IIAALO O=C(Nc1ccc(F)c(F)c1)[C@@H]1CC12CCN(C(=O)c1ccc(-n3cc[nH+]c3)cc1)CC2 ZINC000012245412 527195414 /nfs/dbraw/zinc/19/54/14/527195414.db2.gz ZVEBBVHFWCHDQH-IBGZPJMESA-N 1 2 436.462 4.032 50 0 IIAALO Cc1nc2n(n1)C(=O)C([C@H](c1ccccc1)[NH+]1CCN(c3cccc(Cl)c3)CC1)S2 ZINC000023156814 527207301 /nfs/dbraw/zinc/20/73/01/527207301.db2.gz HIWKEKGWVKHIHG-IBGZPJMESA-N 1 2 439.972 4.370 50 0 IIAALO O=c1[nH]c(CN2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2ccccc21 ZINC000022789734 527438259 /nfs/dbraw/zinc/43/82/59/527438259.db2.gz FBCOMVKBKKGWEL-UHFFFAOYSA-N 1 2 446.501 4.109 50 0 IIAALO Cn1cc[nH+]c1[C@H](NC(=O)NCCSc1ccc(Br)cc1)c1ccccc1 ZINC000012556828 527463044 /nfs/dbraw/zinc/46/30/44/527463044.db2.gz DIRBFBCOGLHNAD-GOSISDBHSA-N 1 2 445.386 4.364 50 0 IIAALO Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cccc(C[NH+]4CCOCC4)c3)cc12 ZINC000020616114 527556373 /nfs/dbraw/zinc/55/63/73/527556373.db2.gz IHPXBHFWEXYBLX-UHFFFAOYSA-N 1 2 432.549 4.480 50 0 IIAALO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[N@@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000000893386 555580063 /nfs/dbraw/zinc/58/00/63/555580063.db2.gz BXPZLOIJWAAZLC-HXOBKFHXSA-N 1 2 434.588 4.404 50 0 IIAALO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[N@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000000893386 555580066 /nfs/dbraw/zinc/58/00/66/555580066.db2.gz BXPZLOIJWAAZLC-HXOBKFHXSA-N 1 2 434.588 4.404 50 0 IIAALO CC(C)[N@@H+](Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)Cc1nccn1C ZINC000011936498 556378811 /nfs/dbraw/zinc/37/88/11/556378811.db2.gz FOPWEKQBHPEVGU-UHFFFAOYSA-N 1 2 429.524 4.412 50 0 IIAALO CC(C)[N@H+](Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)Cc1nccn1C ZINC000011936498 556378813 /nfs/dbraw/zinc/37/88/13/556378813.db2.gz FOPWEKQBHPEVGU-UHFFFAOYSA-N 1 2 429.524 4.412 50 0 IIAALO C[N@@H+]1CCc2nc(NC(=O)Cc3csc(-c4ccc(C(F)(F)F)cc4)n3)sc2C1 ZINC000027989196 556439481 /nfs/dbraw/zinc/43/94/81/556439481.db2.gz OXOLVCWAFAEPNK-UHFFFAOYSA-N 1 2 438.500 4.455 50 0 IIAALO C[N@H+]1CCc2nc(NC(=O)Cc3csc(-c4ccc(C(F)(F)F)cc4)n3)sc2C1 ZINC000027989196 556439485 /nfs/dbraw/zinc/43/94/85/556439485.db2.gz OXOLVCWAFAEPNK-UHFFFAOYSA-N 1 2 438.500 4.455 50 0 IIAALO Cc1ccc(C[N@H+](C)CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)cc1 ZINC000013041588 556447845 /nfs/dbraw/zinc/44/78/45/556447845.db2.gz ITHPFSIRIHDWJY-UHFFFAOYSA-N 1 2 427.548 4.160 50 0 IIAALO Cc1ccc(C[N@@H+](C)CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)cc1 ZINC000013041588 556447848 /nfs/dbraw/zinc/44/78/48/556447848.db2.gz ITHPFSIRIHDWJY-UHFFFAOYSA-N 1 2 427.548 4.160 50 0 IIAALO CSc1ccc2cc(C[NH2+]Cc3nonc3C)c(=O)n(Cc3ccccc3Cl)c2c1 ZINC000014986719 556472592 /nfs/dbraw/zinc/47/25/92/556472592.db2.gz PEEDVYRQLJXFJR-UHFFFAOYSA-N 1 2 440.956 4.406 50 0 IIAALO Cc1nc(COc2ccc(F)cc2)sc1C(=O)N1CC[N@@H+](C)C[C@H]1c1ccccc1 ZINC000030030686 556489898 /nfs/dbraw/zinc/48/98/98/556489898.db2.gz SMKMGMQYVURRCE-FQEVSTJZSA-N 1 2 425.529 4.299 50 0 IIAALO Cc1nc(COc2ccc(F)cc2)sc1C(=O)N1CC[N@H+](C)C[C@H]1c1ccccc1 ZINC000030030686 556489901 /nfs/dbraw/zinc/48/99/01/556489901.db2.gz SMKMGMQYVURRCE-FQEVSTJZSA-N 1 2 425.529 4.299 50 0 IIAALO Cc1cc(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n(-c2ccccc2)n1 ZINC000013163536 556494063 /nfs/dbraw/zinc/49/40/63/556494063.db2.gz GFCNAGKWGPTPOP-OAQYLSRUSA-N 1 2 432.524 4.118 50 0 IIAALO Cc1cc(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n(-c2ccccc2)n1 ZINC000013163536 556494067 /nfs/dbraw/zinc/49/40/67/556494067.db2.gz GFCNAGKWGPTPOP-OAQYLSRUSA-N 1 2 432.524 4.118 50 0 IIAALO Cc1nn(-c2ccccc2)c(C)c1CNC(=O)[C@H](c1cc(Br)cs1)[NH+](C)C ZINC000072306900 556560564 /nfs/dbraw/zinc/56/05/64/556560564.db2.gz JQDJYDFZNNMKAD-IBGZPJMESA-N 1 2 447.402 4.232 50 0 IIAALO C[N@@H+]1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000015971426 556569744 /nfs/dbraw/zinc/56/97/44/556569744.db2.gz ZBYFUFMZBYLLLU-GQOCTPOGSA-N 1 2 435.886 4.250 50 0 IIAALO C[N@H+]1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000015971426 556569745 /nfs/dbraw/zinc/56/97/45/556569745.db2.gz ZBYFUFMZBYLLLU-GQOCTPOGSA-N 1 2 435.886 4.250 50 0 IIAALO CSc1ccccc1NC(=O)[C@H](C)[N@@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000016422269 556606275 /nfs/dbraw/zinc/60/62/75/556606275.db2.gz ITHCBPSURXCXGQ-HNNXBMFYSA-N 1 2 438.519 4.362 50 0 IIAALO CSc1ccccc1NC(=O)[C@H](C)[N@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000016422269 556606276 /nfs/dbraw/zinc/60/62/76/556606276.db2.gz ITHCBPSURXCXGQ-HNNXBMFYSA-N 1 2 438.519 4.362 50 0 IIAALO Cc1ccc(Cl)cc1N1CC[NH+](CCNC(=O)C2(n3cccc3)CCCCC2)CC1 ZINC000033019374 556676112 /nfs/dbraw/zinc/67/61/12/556676112.db2.gz WZABHHIRCXRPMF-UHFFFAOYSA-N 1 2 429.008 4.048 50 0 IIAALO O=C1C[C@@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccc(Oc2ccccc2)cc1 ZINC000018276245 556689010 /nfs/dbraw/zinc/68/90/10/556689010.db2.gz GATDPXWYIHEDFA-XMMPIXPASA-N 1 2 445.494 4.072 50 0 IIAALO O=C(N[C@@H](Cc1[nH]cc[nH+]1)c1ccccc1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000010644019 556691565 /nfs/dbraw/zinc/69/15/65/556691565.db2.gz ZCFFERCXUGOJTA-FPOVZHCZSA-N 1 2 436.943 4.016 50 0 IIAALO CN(C)C(=O)[C@H](Sc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)c1ccccc1 ZINC000019297777 556734801 /nfs/dbraw/zinc/73/48/01/556734801.db2.gz IJRXANRVFAICLW-HSZRJFAPSA-N 1 2 449.624 4.234 50 0 IIAALO Cc1noc2nc(-c3ccccc3)cc(C(=O)N(C)Cc3[nH+]ccn3CC(F)(F)F)c12 ZINC000058312073 556779819 /nfs/dbraw/zinc/77/98/19/556779819.db2.gz CCHQSZAXYBVKCS-UHFFFAOYSA-N 1 2 429.402 4.229 50 0 IIAALO Cc1sc2nc(SCc3ccc(F)cc3)n(CCC[NH+]3CCOCC3)c(=O)c2c1C ZINC000019646463 556840441 /nfs/dbraw/zinc/84/04/41/556840441.db2.gz MVHUCMWPZCZBQG-UHFFFAOYSA-N 1 2 447.601 4.229 50 0 IIAALO COc1ccc(NC(=O)C[N@H+](C)[C@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)cc1 ZINC000008729142 556843746 /nfs/dbraw/zinc/84/37/46/556843746.db2.gz XFFPVJHEOZEWOT-ZIAGYGMSSA-N 1 2 438.355 4.138 50 0 IIAALO COc1ccc(NC(=O)C[N@@H+](C)[C@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)cc1 ZINC000008729142 556843751 /nfs/dbraw/zinc/84/37/51/556843751.db2.gz XFFPVJHEOZEWOT-ZIAGYGMSSA-N 1 2 438.355 4.138 50 0 IIAALO O=C(NCCCn1cc[nH+]c1)c1cc2c3ccccc3[nH]c2c(-c2ccc3c(c2)OCO3)n1 ZINC000008791845 556846608 /nfs/dbraw/zinc/84/66/08/556846608.db2.gz OZDKONZTBSVJDU-UHFFFAOYSA-N 1 2 439.475 4.128 50 0 biogenic IIAALO O=C1CS[C@]2(c3ccccc3N(C[NH+]3CCCCC3)C2=O)N1c1cccc(Cl)c1 ZINC000072422413 556977468 /nfs/dbraw/zinc/97/74/68/556977468.db2.gz FWMYPXYHLIGUFE-QFIPXVFZSA-N 1 2 427.957 4.063 50 0 IIAALO C[N@@H+]1C[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000043732337 556981273 /nfs/dbraw/zinc/98/12/73/556981273.db2.gz ZBYFUFMZBYLLLU-JKHABCDFSA-N 1 2 435.886 4.250 50 0 IIAALO C[N@H+]1C[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000043732337 556981274 /nfs/dbraw/zinc/98/12/74/556981274.db2.gz ZBYFUFMZBYLLLU-JKHABCDFSA-N 1 2 435.886 4.250 50 0 IIAALO C[C@@H]1CCCCN1c1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CC[N@@H+](C)C3 ZINC000020358661 557011626 /nfs/dbraw/zinc/01/16/26/557011626.db2.gz WLUSFWYKGABRCT-CQSZACIVSA-N 1 2 428.989 4.467 50 0 IIAALO C[C@@H]1CCCCN1c1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CC[N@H+](C)C3 ZINC000020358661 557011631 /nfs/dbraw/zinc/01/16/31/557011631.db2.gz WLUSFWYKGABRCT-CQSZACIVSA-N 1 2 428.989 4.467 50 0 IIAALO CCCSc1nnc2n1c1sc3c(c1c(=O)n2-c1cccc(Cl)c1)CC[N@@H+](C)C3 ZINC000020392666 557012650 /nfs/dbraw/zinc/01/26/50/557012650.db2.gz BAGJLBKTEKSEOV-UHFFFAOYSA-N 1 2 446.001 4.238 50 0 IIAALO CCCSc1nnc2n1c1sc3c(c1c(=O)n2-c1cccc(Cl)c1)CC[N@H+](C)C3 ZINC000020392666 557012654 /nfs/dbraw/zinc/01/26/54/557012654.db2.gz BAGJLBKTEKSEOV-UHFFFAOYSA-N 1 2 446.001 4.238 50 0 IIAALO CC(C)CCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CC[N@@H+](C)C3 ZINC000020440394 557016888 /nfs/dbraw/zinc/01/68/88/557016888.db2.gz FEFNNJZYTZOJIE-UHFFFAOYSA-N 1 2 439.610 4.221 50 0 IIAALO CC(C)CCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CC[N@H+](C)C3 ZINC000020440394 557016889 /nfs/dbraw/zinc/01/68/89/557016889.db2.gz FEFNNJZYTZOJIE-UHFFFAOYSA-N 1 2 439.610 4.221 50 0 IIAALO COC(=O)c1nn(C[NH+]2CCC(c3nc4ccccc4s3)CC2)c(C)c1Br ZINC000048290261 557055154 /nfs/dbraw/zinc/05/51/54/557055154.db2.gz YWOQKWHXWDKKGZ-UHFFFAOYSA-N 1 2 449.374 4.187 50 0 IIAALO COc1ccc(-c2noc(C3CC[NH+](CC(=O)Nc4ccc(F)c(Cl)c4)CC3)n2)cc1 ZINC000049403482 557099200 /nfs/dbraw/zinc/09/92/00/557099200.db2.gz DEYXMOLHDQMWAO-UHFFFAOYSA-N 1 2 444.894 4.356 50 0 IIAALO COc1ccc(OC)c([C@H]2CCC[N@@H+]2CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)c1 ZINC000023702075 557107907 /nfs/dbraw/zinc/10/79/07/557107907.db2.gz RFFPVJSLIWSDRE-WMPHXYKRSA-N 1 2 443.588 4.325 50 0 IIAALO COc1ccc(OC)c([C@H]2CCC[N@H+]2CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)c1 ZINC000023702075 557107909 /nfs/dbraw/zinc/10/79/09/557107909.db2.gz RFFPVJSLIWSDRE-WMPHXYKRSA-N 1 2 443.588 4.325 50 0 IIAALO C[C@H]1c2ccsc2CC[N@H+]1CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O ZINC000023854529 557120604 /nfs/dbraw/zinc/12/06/04/557120604.db2.gz KCHSEYSTQPYDFH-IBGZPJMESA-N 1 2 445.588 4.401 50 0 IIAALO C[C@H]1c2ccsc2CC[N@@H+]1CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O ZINC000023854529 557120606 /nfs/dbraw/zinc/12/06/06/557120606.db2.gz KCHSEYSTQPYDFH-IBGZPJMESA-N 1 2 445.588 4.401 50 0 IIAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](Cc1cc(=O)n3c(C)csc3n1)CC2 ZINC000023873219 557121879 /nfs/dbraw/zinc/12/18/79/557121879.db2.gz KTIDPYYCEACUMG-DEOSSOPVSA-N 1 2 447.560 4.229 50 0 IIAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](Cc1cc(=O)n3c(C)csc3n1)CC2 ZINC000023873219 557121884 /nfs/dbraw/zinc/12/18/84/557121884.db2.gz KTIDPYYCEACUMG-DEOSSOPVSA-N 1 2 447.560 4.229 50 0 IIAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1cccc(OCc2ccc(F)cc2)c1 ZINC000023881317 557122742 /nfs/dbraw/zinc/12/27/42/557122742.db2.gz PLROCWCXTVYFOY-UHFFFAOYSA-N 1 2 434.511 4.167 50 0 IIAALO COc1cc(C(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)ccc1OCc1ccccc1 ZINC000023907938 557124481 /nfs/dbraw/zinc/12/44/81/557124481.db2.gz IPAKSNUXVWAYCA-XMMPIXPASA-N 1 2 446.547 4.078 50 0 IIAALO O=C(c1cccc(Nc2ncccn2)c1)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000024775743 557137696 /nfs/dbraw/zinc/13/76/96/557137696.db2.gz JTMALXZDCGHWTE-UHFFFAOYSA-N 1 2 441.457 4.197 50 0 IIAALO O=C1C[C@@H]([NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)N1c1cccc(Cl)c1 ZINC000095482838 557157515 /nfs/dbraw/zinc/15/75/15/557157515.db2.gz ZHZDXNACZYQZSL-GOSISDBHSA-N 1 2 438.742 4.101 50 0 IIAALO C[C@H](c1nnc(-c2cccs2)o1)[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000025151803 557197175 /nfs/dbraw/zinc/19/71/75/557197175.db2.gz OFTKJKKMVBUSGD-CQSZACIVSA-N 1 2 425.510 4.225 50 0 IIAALO COc1cc(C[N@H+](C)Cc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)ccc1OC(F)F ZINC000025461942 557211450 /nfs/dbraw/zinc/21/14/50/557211450.db2.gz QOKBPTFRVCCZHQ-GFCCVEGCSA-N 1 2 449.523 4.351 50 0 IIAALO COc1cc(C[N@@H+](C)Cc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)ccc1OC(F)F ZINC000025461942 557211456 /nfs/dbraw/zinc/21/14/56/557211456.db2.gz QOKBPTFRVCCZHQ-GFCCVEGCSA-N 1 2 449.523 4.351 50 0 IIAALO O=C(NCc1cc[nH+]c(N2CCOCC2)c1)c1ccccc1-c1ncc(-c2ccccc2)o1 ZINC000025759128 557224587 /nfs/dbraw/zinc/22/45/87/557224587.db2.gz BLQDNZLBQSKLKR-UHFFFAOYSA-N 1 2 440.503 4.170 50 0 IIAALO COC(=O)c1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2NC=NC2=[NH+]3)cc1 ZINC000025783939 557226491 /nfs/dbraw/zinc/22/64/91/557226491.db2.gz KKZSZBBAUXEDID-FCHUYYIVSA-N 1 2 442.500 4.339 50 0 IIAALO C[C@@H](NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000018047730 557233582 /nfs/dbraw/zinc/23/35/82/557233582.db2.gz RTRXRAXGEKNNLR-QGZVFWFLSA-N 1 2 436.943 4.255 50 0 IIAALO C[C@@H](c1nc2cc(Cl)ccc2n1Cc1ccccc1)[NH+]1CCN(c2cnccn2)CC1 ZINC000027635509 557267879 /nfs/dbraw/zinc/26/78/79/557267879.db2.gz HNMDYAXKEWZOAX-SFHVURJKSA-N 1 2 432.959 4.411 50 0 IIAALO C[C@H](c1nc2cc(Cl)ccc2n1Cc1ccccc1)[NH+]1CCN(c2cnccn2)CC1 ZINC000027635503 557267970 /nfs/dbraw/zinc/26/79/70/557267970.db2.gz HNMDYAXKEWZOAX-GOSISDBHSA-N 1 2 432.959 4.411 50 0 IIAALO Cc1nn(C)c(C)c1[C@@H](C)NC(=O)C[N@H+]1Cc2cc(C)ccc2O[C@@H](c2ccsc2)C1 ZINC000104293898 557324265 /nfs/dbraw/zinc/32/42/65/557324265.db2.gz IVACZMZUGLULSF-OPAMFIHVSA-N 1 2 438.597 4.220 50 0 IIAALO Cc1nn(C)c(C)c1[C@@H](C)NC(=O)C[N@@H+]1Cc2cc(C)ccc2O[C@@H](c2ccsc2)C1 ZINC000104293898 557324271 /nfs/dbraw/zinc/32/42/71/557324271.db2.gz IVACZMZUGLULSF-OPAMFIHVSA-N 1 2 438.597 4.220 50 0 IIAALO CCCOc1ccc(C[N@H+](CCC)CC(=O)N[C@@H](Cc2ccccc2)C(C)=O)cc1OC ZINC000023707590 557371765 /nfs/dbraw/zinc/37/17/65/557371765.db2.gz GYVKNSFLEVQGJJ-QHCPKHFHSA-N 1 2 440.584 4.013 50 0 IIAALO CCCOc1ccc(C[N@@H+](CCC)CC(=O)N[C@@H](Cc2ccccc2)C(C)=O)cc1OC ZINC000023707590 557371769 /nfs/dbraw/zinc/37/17/69/557371769.db2.gz GYVKNSFLEVQGJJ-QHCPKHFHSA-N 1 2 440.584 4.013 50 0 IIAALO Cc1ccc(-n2cc[nH+]c2N2CCN(C(=O)c3ccccc3SC(F)F)CC2)cc1 ZINC000011695674 557393433 /nfs/dbraw/zinc/39/34/33/557393433.db2.gz LXGRPFRVABKKFZ-UHFFFAOYSA-N 1 2 428.508 4.458 50 0 IIAALO CCOC(=O)[C@H](C)[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)CC(C)C ZINC000004925188 557408865 /nfs/dbraw/zinc/40/88/65/557408865.db2.gz FYQYQFBOBLTLIT-NRFANRHFSA-N 1 2 428.573 4.069 50 0 IIAALO CCOC(=O)[C@H](C)[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)CC(C)C ZINC000004925188 557408867 /nfs/dbraw/zinc/40/88/67/557408867.db2.gz FYQYQFBOBLTLIT-NRFANRHFSA-N 1 2 428.573 4.069 50 0 IIAALO CCOC(=O)[C@@H]1CCC[N@@H+]([C@H](c2ccc(Cl)cc2)C2Sc3nc(CC)nn3C2=O)C1 ZINC000102896636 557410837 /nfs/dbraw/zinc/41/08/37/557410837.db2.gz PQINHNWEILYLBU-RHSMWYFYSA-N 1 2 448.976 4.077 50 0 IIAALO CCOC(=O)[C@@H]1CCC[N@H+]([C@H](c2ccc(Cl)cc2)C2Sc3nc(CC)nn3C2=O)C1 ZINC000102896636 557410841 /nfs/dbraw/zinc/41/08/41/557410841.db2.gz PQINHNWEILYLBU-RHSMWYFYSA-N 1 2 448.976 4.077 50 0 IIAALO O=C(COc1ccc(Br)cc1)NC[C@H](c1ccc(F)cc1F)[NH+]1CCCC1 ZINC000227155920 557812658 /nfs/dbraw/zinc/81/26/58/557812658.db2.gz RNUJXLSPZIJICM-LJQANCHMSA-N 1 2 439.300 4.059 50 0 IIAALO Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc12 ZINC000002431600 562927621 /nfs/dbraw/zinc/92/76/21/562927621.db2.gz BCEVFOSLYGIEEU-UHFFFAOYSA-N 1 2 437.956 4.406 50 0 IIAALO CCCC[N@H+](CCCNC(=O)CN1N=C(c2ccc(C)cc2)CCC1=O)c1ccccc1 ZINC000008583352 562949747 /nfs/dbraw/zinc/94/97/47/562949747.db2.gz VETOAYKSODNVIW-UHFFFAOYSA-N 1 2 434.584 4.135 50 0 IIAALO CCCC[N@@H+](CCCNC(=O)CN1N=C(c2ccc(C)cc2)CCC1=O)c1ccccc1 ZINC000008583352 562949749 /nfs/dbraw/zinc/94/97/49/562949749.db2.gz VETOAYKSODNVIW-UHFFFAOYSA-N 1 2 434.584 4.135 50 0 IIAALO N=c1c2c(ncn1CC[NH+]1CCOCC1)Oc1ccc3ccccc3c1[C@@H]2c1ccccc1 ZINC000008690153 562963151 /nfs/dbraw/zinc/96/31/51/562963151.db2.gz JQHNFXIODXZHQN-QHCPKHFHSA-N 1 2 438.531 4.134 50 0 IIAALO CCc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CC[NH+](CC)CC3)c2c1 ZINC000020381997 563024639 /nfs/dbraw/zinc/02/46/39/563024639.db2.gz VYTOSSSQHPKUNE-UHFFFAOYSA-N 1 2 444.000 4.425 50 0 IIAALO O=C(NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1)OCc1ccccc1 ZINC000056896274 563142679 /nfs/dbraw/zinc/14/26/79/563142679.db2.gz GZKMUQYTBPGZSN-DEOSSOPVSA-N 1 2 434.515 4.010 50 0 IIAALO COc1cc2cc(C[NH2+]Cc3csc(C)n3)c(=O)n(Cc3ccc(C)cc3)c2cc1OC ZINC000299757701 568755390 /nfs/dbraw/zinc/75/53/90/568755390.db2.gz MLJWSIOPJHVYKT-UHFFFAOYSA-N 1 2 449.576 4.430 50 0 IIAALO C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CC[NH+]1CCOCC1 ZINC000035485005 568885026 /nfs/dbraw/zinc/88/50/26/568885026.db2.gz SOVVOZGIBCKCDI-PNLXRRAESA-N 1 2 431.617 4.232 50 0 biogenic IIAALO CC[C@H](C)CN1C(=O)[C@@H](CC(C)C)[NH2+]C12CCN(C(=S)Nc1cccc(C)c1)CC2 ZINC000036032785 568943789 /nfs/dbraw/zinc/94/37/89/568943789.db2.gz SVAQYOLEMLLBOS-GHTZIAJQSA-N 1 2 430.662 4.377 50 0 IIAALO COc1ccccc1-c1csc2[nH]c(C[N@H+](C[C@H](O)c3ccccc3)C3CC3)nc(=O)c12 ZINC000036206560 568973201 /nfs/dbraw/zinc/97/32/01/568973201.db2.gz UHFKUCUKDDPMKF-FQEVSTJZSA-N 1 2 447.560 4.358 50 0 IIAALO COc1ccccc1-c1csc2[nH]c(C[N@@H+](C[C@H](O)c3ccccc3)C3CC3)nc(=O)c12 ZINC000036206560 568973202 /nfs/dbraw/zinc/97/32/02/568973202.db2.gz UHFKUCUKDDPMKF-FQEVSTJZSA-N 1 2 447.560 4.358 50 0 IIAALO Cc1cc2oc(=O)cc(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2c(C)c1Cl ZINC000019371090 568989510 /nfs/dbraw/zinc/98/95/10/568989510.db2.gz OQCIAHQTUJRQPS-UHFFFAOYSA-N 1 2 440.927 4.110 50 0 IIAALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OCc3cccc(Cl)c3)co1)CC2 ZINC000036360030 569086564 /nfs/dbraw/zinc/08/65/64/569086564.db2.gz ZHUIRYHXRXVCBH-UHFFFAOYSA-N 1 2 441.911 4.448 50 0 IIAALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OCc3cccc(Cl)c3)co1)CC2 ZINC000036360030 569086565 /nfs/dbraw/zinc/08/65/65/569086565.db2.gz ZHUIRYHXRXVCBH-UHFFFAOYSA-N 1 2 441.911 4.448 50 0 IIAALO C[C@@H](NC(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000036440959 569110675 /nfs/dbraw/zinc/11/06/75/569110675.db2.gz WJFODFSQJVOHRF-IQMFZBJNSA-N 1 2 440.590 4.406 50 0 IIAALO C[C@@H](NC(=O)C[N@H+]1CCc2sccc2[C@@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000036440959 569110676 /nfs/dbraw/zinc/11/06/76/569110676.db2.gz WJFODFSQJVOHRF-IQMFZBJNSA-N 1 2 440.590 4.406 50 0 IIAALO C[C@@H](NC(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1)c1ccc2c(c1)OCO2 ZINC000036442660 569111174 /nfs/dbraw/zinc/11/11/74/569111174.db2.gz FTNRBMRHLAZWAY-JLCFBVMHSA-N 1 2 426.563 4.363 50 0 IIAALO C[C@@H](NC(=O)C[N@H+]1CCc2sccc2[C@@H]1c1cccs1)c1ccc2c(c1)OCO2 ZINC000036442660 569111176 /nfs/dbraw/zinc/11/11/76/569111176.db2.gz FTNRBMRHLAZWAY-JLCFBVMHSA-N 1 2 426.563 4.363 50 0 IIAALO Cc1cccc(N2CC[NH+](Cc3nc(-c4ccc(N5CCCCCC5)nc4)no3)CC2)c1 ZINC000065216250 569117089 /nfs/dbraw/zinc/11/70/89/569117089.db2.gz HIDDYLMSEMZHFT-UHFFFAOYSA-N 1 2 432.572 4.143 50 0 IIAALO COc1ccc(-c2noc(CCC(=O)Nc3nc(C[NH+]4CCC(C)CC4)cs3)n2)cc1 ZINC000014528072 569159239 /nfs/dbraw/zinc/15/92/39/569159239.db2.gz QAPCQQKXJLVBTA-UHFFFAOYSA-N 1 2 441.557 4.005 50 0 IIAALO COc1ccc2c(c1)CC[C@H]1[C@@H]3CC[C@@H](OC(=O)CC[NH+]4CCOCC4)[C@@]3(C)CC[C@H]21 ZINC000252695097 569210987 /nfs/dbraw/zinc/21/09/87/569210987.db2.gz UXZOQOXHDQJUIB-XCVFGXLCSA-N 1 2 427.585 4.185 50 0 biogenic IIAALO CCC[N@@H+](CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)Nc1cc(Cl)ccc1C ZINC000013040370 569307953 /nfs/dbraw/zinc/30/79/53/569307953.db2.gz LZCJHKCKMWAFTF-UHFFFAOYSA-N 1 2 427.854 4.355 50 0 IIAALO CCC[N@H+](CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)Nc1cc(Cl)ccc1C ZINC000013040370 569307955 /nfs/dbraw/zinc/30/79/55/569307955.db2.gz LZCJHKCKMWAFTF-UHFFFAOYSA-N 1 2 427.854 4.355 50 0 IIAALO CC[NH+](CC)Cc1nc(C2(NC(=O)c3nc(-c4ccco4)sc3C)CCCC2)no1 ZINC000078714205 569318454 /nfs/dbraw/zinc/31/84/54/569318454.db2.gz OWOINFAHJNFQTM-UHFFFAOYSA-N 1 2 429.546 4.136 50 0 IIAALO CC[NH+](CC)CCCNC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC1=CCCCC1)c2=O ZINC000020645341 569374770 /nfs/dbraw/zinc/37/47/70/569374770.db2.gz XQWRWCMKYBJUDK-UHFFFAOYSA-N 1 2 442.629 4.037 50 0 IIAALO CCNC(=O)N1CCN(c2nc([C@H](C)CC)[nH+]c(CC)c2Cc2ccccc2F)CC1 ZINC000096317155 569393141 /nfs/dbraw/zinc/39/31/41/569393141.db2.gz NZIAKSBCGBMJCA-QGZVFWFLSA-N 1 2 427.568 4.134 50 0 IIAALO CCNC(=O)N1CCN(c2nc([C@@H](C)CC)[nH+]c(CC)c2Cc2ccccc2F)CC1 ZINC000096317154 569393232 /nfs/dbraw/zinc/39/32/32/569393232.db2.gz NZIAKSBCGBMJCA-KRWDZBQOSA-N 1 2 427.568 4.134 50 0 IIAALO CCOc1ccc(C(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000056945589 569428009 /nfs/dbraw/zinc/42/80/09/569428009.db2.gz IRHZCYJDODLDMD-HSZRJFAPSA-N 1 2 437.515 4.111 50 0 IIAALO O=C(NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)c1cccc(Cl)c1 ZINC000056945570 569428053 /nfs/dbraw/zinc/42/80/53/569428053.db2.gz QLFJNABXLBYXOW-OAQYLSRUSA-N 1 2 427.907 4.365 50 0 IIAALO CCCCn1c(SCC(=O)Nc2ccccc2OC(F)F)nnc1[C@@H](CC)[NH+](C)C ZINC000029595116 569431412 /nfs/dbraw/zinc/43/14/12/569431412.db2.gz PEYSUIKDUYLQLU-OAHLLOKOSA-N 1 2 441.548 4.423 50 0 IIAALO O=C(c1ccc(Cn2cc[nH+]c2)cc1)N1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1 ZINC000038523013 569463152 /nfs/dbraw/zinc/46/31/52/569463152.db2.gz NEDCCPOKWXZFHJ-UHFFFAOYSA-N 1 2 431.471 4.140 50 0 IIAALO O=C(C[NH+]1CCC(NC(=O)c2ccccc2Oc2ccccc2)CC1)Nc1ccccc1 ZINC000008748912 569473202 /nfs/dbraw/zinc/47/32/02/569473202.db2.gz LTRBWEQVKUTCDP-UHFFFAOYSA-N 1 2 429.520 4.312 50 0 IIAALO CCc1ccc([C@@H](C)NC(=O)C[N@@H+]2CCc3ccccc3[C@H]2C(=O)N2CCC(C)CC2)cc1 ZINC000245237938 569500513 /nfs/dbraw/zinc/50/05/13/569500513.db2.gz LMXIIVVSGLLFEN-ZBLYBZFDSA-N 1 2 447.623 4.284 50 0 IIAALO CCc1ccc([C@@H](C)NC(=O)C[N@H+]2CCc3ccccc3[C@H]2C(=O)N2CCC(C)CC2)cc1 ZINC000245237938 569500514 /nfs/dbraw/zinc/50/05/14/569500514.db2.gz LMXIIVVSGLLFEN-ZBLYBZFDSA-N 1 2 447.623 4.284 50 0 IIAALO O=S(=O)(c1ccc(Br)s1)N1CCC[N@@H+](Cc2ccc(Cl)cc2)CC1 ZINC000009336154 569523392 /nfs/dbraw/zinc/52/33/92/569523392.db2.gz OFIHLQRHWSNNTA-UHFFFAOYSA-N 1 2 449.823 4.061 50 0 IIAALO O=S(=O)(c1ccc(Br)s1)N1CCC[N@H+](Cc2ccc(Cl)cc2)CC1 ZINC000009336154 569523393 /nfs/dbraw/zinc/52/33/93/569523393.db2.gz OFIHLQRHWSNNTA-UHFFFAOYSA-N 1 2 449.823 4.061 50 0 IIAALO COc1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(C)cc2C)cc1OC ZINC000009517745 569543811 /nfs/dbraw/zinc/54/38/11/569543811.db2.gz ZJKWURAIPSYZAP-UHFFFAOYSA-N 1 2 449.536 4.180 50 0 IIAALO Cc1nnc(SCC(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)n1-c1cc(C)ccc1C ZINC000009596687 569550807 /nfs/dbraw/zinc/55/08/07/569550807.db2.gz AVTSGGSDJHOFSG-SFHVURJKSA-N 1 2 446.580 4.348 50 0 IIAALO C[N@H+](CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)Cc1ccc(Cl)s1 ZINC000009664369 569557405 /nfs/dbraw/zinc/55/74/05/569557405.db2.gz WGWGTDZNPZEXFU-UHFFFAOYSA-N 1 2 441.984 4.445 50 0 IIAALO C[N@@H+](CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)Cc1ccc(Cl)s1 ZINC000009664369 569557406 /nfs/dbraw/zinc/55/74/06/569557406.db2.gz WGWGTDZNPZEXFU-UHFFFAOYSA-N 1 2 441.984 4.445 50 0 IIAALO COc1ccc(NC(=O)[C@H](c2ccccc2)[NH+]2CCN(c3ccccn3)CC2)cc1Cl ZINC000003422138 132265273 /nfs/dbraw/zinc/26/52/73/132265273.db2.gz OLPVMLONNQTHBC-QHCPKHFHSA-N 1 2 436.943 4.246 50 0 IIAALO C[N@H+](CC(=O)Nc1ccccc1Oc1ccccc1)Cc1ccccc1N1CCOCC1 ZINC000009870085 132330618 /nfs/dbraw/zinc/33/06/18/132330618.db2.gz ATCWVWQTQOHJLR-UHFFFAOYSA-N 1 2 431.536 4.386 50 0 IIAALO C[N@@H+](CC(=O)Nc1ccccc1Oc1ccccc1)Cc1ccccc1N1CCOCC1 ZINC000009870085 132330620 /nfs/dbraw/zinc/33/06/20/132330620.db2.gz ATCWVWQTQOHJLR-UHFFFAOYSA-N 1 2 431.536 4.386 50 0 IIAALO Cc1cc(N2CCN(CC(=O)N[C@@H](C)c3cccc4ccccc43)CC2)nc(C(C)C)[nH+]1 ZINC000012987825 132341481 /nfs/dbraw/zinc/34/14/81/132341481.db2.gz BIJFPFGQAIBDJD-FQEVSTJZSA-N 1 2 431.584 4.061 50 0 IIAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccccc2C)cn3C2CC2)CC1 ZINC000035240887 521697569 /nfs/dbraw/zinc/69/75/69/521697569.db2.gz SLBRZHXHLQNKLQ-UHFFFAOYSA-N 1 2 448.542 4.178 50 0 IIAALO C[N@H+](CC(=O)Nc1ccccc1C(=O)NC1CCCC1)Cc1ccccc1N1CCCC1 ZINC000012534056 522518657 /nfs/dbraw/zinc/51/86/57/522518657.db2.gz SQQVIWQADFRYRC-UHFFFAOYSA-N 1 2 434.584 4.030 50 0 IIAALO C[N@@H+](CC(=O)Nc1ccccc1C(=O)NC1CCCC1)Cc1ccccc1N1CCCC1 ZINC000012534056 522518665 /nfs/dbraw/zinc/51/86/65/522518665.db2.gz SQQVIWQADFRYRC-UHFFFAOYSA-N 1 2 434.584 4.030 50 0 IIAALO COc1cc(OC)cc([C@@H](NC(=O)Cc2ccc(Cl)c(Cl)c2)c2[nH+]ccn2C)c1 ZINC000012550926 522874833 /nfs/dbraw/zinc/87/48/33/522874833.db2.gz NJWFGAQTCUFURE-HXUWFJFHSA-N 1 2 434.323 4.192 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)Cc1ccccc1)[N@H+](Cc1ccccc1F)CC2 ZINC000036041015 523036211 /nfs/dbraw/zinc/03/62/11/523036211.db2.gz MCGIBVPYMKZJPB-XMMPIXPASA-N 1 2 448.538 4.301 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)Cc1ccccc1)[N@@H+](Cc1ccccc1F)CC2 ZINC000036041015 523036226 /nfs/dbraw/zinc/03/62/26/523036226.db2.gz MCGIBVPYMKZJPB-XMMPIXPASA-N 1 2 448.538 4.301 50 0 IIAALO CC[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2c(=O)[nH]c(=S)n(-c3ccc(OC)cc3)c2O)[NH2+]1 ZINC000012895499 523406003 /nfs/dbraw/zinc/40/60/03/523406003.db2.gz PKELPGGWOLFROF-YEJXKQKISA-N 1 2 448.548 4.104 50 0 biogenic IIAALO CCc1cc(N2CCCC2)nc(SCc2cccc(C(=O)NCc3ccncc3)c2)[nH+]1 ZINC000036028450 523793400 /nfs/dbraw/zinc/79/34/00/523793400.db2.gz CRBLJSIKPWYARS-UHFFFAOYSA-N 1 2 433.581 4.257 50 0 IIAALO C[C@@H]1CCC[N@H+](Cc2csc(NC(=O)c3ccc(I)cc3)n2)C1 ZINC000012793512 524237773 /nfs/dbraw/zinc/23/77/73/524237773.db2.gz WIDIBSDSLVFGLI-GFCCVEGCSA-N 1 2 441.338 4.232 50 0 IIAALO C[C@@H]1CCC[N@@H+](Cc2csc(NC(=O)c3ccc(I)cc3)n2)C1 ZINC000012793512 524237780 /nfs/dbraw/zinc/23/77/80/524237780.db2.gz WIDIBSDSLVFGLI-GFCCVEGCSA-N 1 2 441.338 4.232 50 0 IIAALO C[C@@H](CNC(=O)[C@H](C)Sc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)c1ccccc1 ZINC000021602683 524703807 /nfs/dbraw/zinc/70/38/07/524703807.db2.gz ZKKZXDGNJIORBF-HOTGVXAUSA-N 1 2 435.528 4.355 50 0 IIAALO C[C@H](NC(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012604361 524985980 /nfs/dbraw/zinc/98/59/80/524985980.db2.gz ODQPSGCQCIOVQB-ORAYPTAESA-N 1 2 426.929 4.206 50 0 IIAALO COc1ccc2cc([C@@]3(C)NC(=O)N(C[N@H+](Cc4ccc(F)cc4)C4CC4)C3=O)ccc2c1 ZINC000012799048 525639069 /nfs/dbraw/zinc/63/90/69/525639069.db2.gz WVWRTIFAWUBOML-AREMUKBSSA-N 1 2 447.510 4.377 50 0 IIAALO COc1ccc2cc([C@@]3(C)NC(=O)N(C[N@@H+](Cc4ccc(F)cc4)C4CC4)C3=O)ccc2c1 ZINC000012799048 525639076 /nfs/dbraw/zinc/63/90/76/525639076.db2.gz WVWRTIFAWUBOML-AREMUKBSSA-N 1 2 447.510 4.377 50 0 IIAALO Cc1c(Cl)cccc1NC(=O)[C@H]1CCCN([C@@H]2N=CNc3c2[nH+]c2n3CCCCC2)C1 ZINC000020556993 525776706 /nfs/dbraw/zinc/77/67/06/525776706.db2.gz FUHUCRPROBQEPZ-KKSFZXQISA-N 1 2 440.979 4.184 50 0 IIAALO COc1cccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2CNC(=O)c2ccccc2)c1 ZINC000036040810 525955279 /nfs/dbraw/zinc/95/52/79/525955279.db2.gz FFTBLQVKCODTOU-DEOSSOPVSA-N 1 2 446.547 4.242 50 0 IIAALO COc1cccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2CNC(=O)c2ccccc2)c1 ZINC000036040810 525955285 /nfs/dbraw/zinc/95/52/85/525955285.db2.gz FFTBLQVKCODTOU-DEOSSOPVSA-N 1 2 446.547 4.242 50 0 IIAALO Cc1ccc2c(C[NH+]3CCN(Cc4ccc(Br)cc4F)CC3)cc(=O)oc2c1 ZINC000022752958 526130746 /nfs/dbraw/zinc/13/07/46/526130746.db2.gz XPKIWYDHUXICBV-UHFFFAOYSA-N 1 2 445.332 4.321 50 0 biogenic,in-vitro IIAALO Cc1nnc(SCC(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)n1-c1ccc(C)cc1 ZINC000012547989 526379325 /nfs/dbraw/zinc/37/93/25/526379325.db2.gz CIKGELUIVVRDDR-KRWDZBQOSA-N 1 2 432.553 4.039 50 0 IIAALO Cc1nnc(SCC(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)n1-c1ccc(C)cc1 ZINC000012547988 526380256 /nfs/dbraw/zinc/38/02/56/526380256.db2.gz CIKGELUIVVRDDR-QGZVFWFLSA-N 1 2 432.553 4.039 50 0 IIAALO c1coc(-c2nc3sc4c(ncnc4NCC[NH+]4CCOCC4)c3c3c2CCCC3)c1 ZINC000020842215 526562619 /nfs/dbraw/zinc/56/26/19/526562619.db2.gz ULWQAISCFDTQGK-UHFFFAOYSA-N 1 2 435.553 4.122 50 0 IIAALO Cc1nc(N2CCN(C(=O)CCc3ccccc3)CC2)c(Cc2cccc(F)c2)c(C)[nH+]1 ZINC000035769154 526729124 /nfs/dbraw/zinc/72/91/24/526729124.db2.gz FAJNRWHMOLUYKW-UHFFFAOYSA-N 1 2 432.543 4.105 50 0 IIAALO Cc1sc2c(c1C)CSC(C(=O)N1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)=C2 ZINC000020931261 526887832 /nfs/dbraw/zinc/88/78/32/526887832.db2.gz AWJZDKLBZAXMJB-UHFFFAOYSA-N 1 2 428.579 4.026 50 0 IIAALO O=C(COc1ccc2oc3ccccc3c2c1)N[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000012736976 526972879 /nfs/dbraw/zinc/97/28/79/526972879.db2.gz RVTIKZJUYYYTCR-HSZRJFAPSA-N 1 2 430.504 4.155 50 0 IIAALO O=S(=O)(CCc1ccccc1)NC[C@@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1 ZINC000022767518 527179098 /nfs/dbraw/zinc/17/90/98/527179098.db2.gz RETOONNMLVQLNQ-QHCPKHFHSA-N 1 2 426.607 4.010 50 0 IIAALO O=S(=O)(CCc1ccccc1)NC[C@@H](c1ccsc1)[N@H+]1CCc2ccccc2C1 ZINC000022767518 527179102 /nfs/dbraw/zinc/17/91/02/527179102.db2.gz RETOONNMLVQLNQ-QHCPKHFHSA-N 1 2 426.607 4.010 50 0 IIAALO O=S(=O)(NC[C@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1)c1ccc(F)cc1F ZINC000022767502 527226733 /nfs/dbraw/zinc/22/67/33/527226733.db2.gz CMAQEORSIYDGAF-HXUWFJFHSA-N 1 2 434.533 4.104 50 0 IIAALO O=S(=O)(NC[C@H](c1ccsc1)[N@H+]1CCc2ccccc2C1)c1ccc(F)cc1F ZINC000022767502 527226735 /nfs/dbraw/zinc/22/67/35/527226735.db2.gz CMAQEORSIYDGAF-HXUWFJFHSA-N 1 2 434.533 4.104 50 0 IIAALO CC(C)N(C)c1nc(N2CCC(C)CC2)[nH+]c2c1CN(C(=O)c1ccc(Cl)cc1)CC2 ZINC000034678627 555797472 /nfs/dbraw/zinc/79/74/72/555797472.db2.gz JHYVUNKGDVOCET-UHFFFAOYSA-N 1 2 442.007 4.409 50 0 IIAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)NC(C)C)[N@H+](Cc1cccc(F)c1)CC2 ZINC000034855545 555923970 /nfs/dbraw/zinc/92/39/70/555923970.db2.gz DMSOADFZWXTDGY-QMHKHESXSA-N 1 2 429.536 4.038 50 0 IIAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)NC(C)C)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000034855545 555923971 /nfs/dbraw/zinc/92/39/71/555923971.db2.gz DMSOADFZWXTDGY-QMHKHESXSA-N 1 2 429.536 4.038 50 0 IIAALO O=C(OC[C@@H]1CO[C@@](Cn2cc[nH+]c2)(c2ccc(Cl)cc2Cl)O1)c1ccccc1 ZINC000005349880 556047020 /nfs/dbraw/zinc/04/70/20/556047020.db2.gz OYTQFYBMBBVDPN-DYESRHJHSA-N 1 2 433.291 4.315 50 0 IIAALO O=C(C[N@H+]1CCC[C@H](C(F)(F)F)C1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 ZINC000032541787 556272177 /nfs/dbraw/zinc/27/21/77/556272177.db2.gz IPBGZJIKYSTCAV-HNNXBMFYSA-N 1 2 440.487 4.327 50 0 IIAALO O=C(C[N@@H+]1CCC[C@H](C(F)(F)F)C1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 ZINC000032541787 556272181 /nfs/dbraw/zinc/27/21/81/556272181.db2.gz IPBGZJIKYSTCAV-HNNXBMFYSA-N 1 2 440.487 4.327 50 0 IIAALO O=S1(=O)C[C@@H]2[NH+]=C(SCCCc3ccccc3)N(Cc3ccccc3Cl)[C@H]2C1 ZINC000009419805 556289157 /nfs/dbraw/zinc/28/91/57/556289157.db2.gz HKLUABPLXJLMBF-PMACEKPBSA-N 1 2 435.014 4.043 50 0 IIAALO COc1cc(OC)c(C[N@@H+]2CCOc3ccc([C@@H](O)Cc4ccccc4)cc3C2)c(OC)c1 ZINC000011784255 556352528 /nfs/dbraw/zinc/35/25/28/556352528.db2.gz SEGADNQTBBCFGY-DEOSSOPVSA-N 1 2 449.547 4.383 50 0 IIAALO COc1cc(OC)c(C[N@H+]2CCOc3ccc([C@@H](O)Cc4ccccc4)cc3C2)c(OC)c1 ZINC000011784255 556352530 /nfs/dbraw/zinc/35/25/30/556352530.db2.gz SEGADNQTBBCFGY-DEOSSOPVSA-N 1 2 449.547 4.383 50 0 IIAALO CCOC(=O)C1(Cc2ccccc2)CC[NH+](Cc2nccn2-c2ccc(OC)cc2)CC1 ZINC000011818403 556360488 /nfs/dbraw/zinc/36/04/88/556360488.db2.gz YHRAYIYFNKXIHD-UHFFFAOYSA-N 1 2 433.552 4.269 50 0 IIAALO COc1ccccc1N1C[C@@H]2C[C@@H](c3nccn3-c3cccc(C)c3)[N@@H+]3CCC[C@@]23C1=O ZINC000011933787 556377354 /nfs/dbraw/zinc/37/73/54/556377354.db2.gz VDRSVUYIJIPUTP-NHZRIVAWSA-N 1 2 428.536 4.132 50 0 IIAALO COc1ccccc1N1C[C@@H]2C[C@@H](c3nccn3-c3cccc(C)c3)[N@H+]3CCC[C@@]23C1=O ZINC000011933787 556377356 /nfs/dbraw/zinc/37/73/56/556377356.db2.gz VDRSVUYIJIPUTP-NHZRIVAWSA-N 1 2 428.536 4.132 50 0 IIAALO O=C(CCCCc1nc2ccccc2s1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000014160877 556378295 /nfs/dbraw/zinc/37/82/95/556378295.db2.gz FWMXMQRJQGOSGN-UHFFFAOYSA-N 1 2 435.593 4.288 50 0 IIAALO O=C(c1ccccn1)[C@@H]1CCC[N@@H+](Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)C1 ZINC000012023863 556387489 /nfs/dbraw/zinc/38/74/89/556387489.db2.gz VYCYPOHAAHIFNH-MRXNPFEDSA-N 1 2 430.430 4.169 50 0 IIAALO O=C(c1ccccn1)[C@@H]1CCC[N@H+](Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)C1 ZINC000012023863 556387491 /nfs/dbraw/zinc/38/74/91/556387491.db2.gz VYCYPOHAAHIFNH-MRXNPFEDSA-N 1 2 430.430 4.169 50 0 IIAALO Cc1cccn2cc(CN3CCN(C(=O)[C@@H](c4ccccc4)C4CCCC4)CCC3=O)[nH+]c12 ZINC000012151233 556402459 /nfs/dbraw/zinc/40/24/59/556402459.db2.gz INGYSZIZFKBAIR-VWLOTQADSA-N 1 2 444.579 4.178 50 0 IIAALO COc1ccc(NC(=O)C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)cc1 ZINC000012985390 556426622 /nfs/dbraw/zinc/42/66/22/556426622.db2.gz UZNUTQDCQGKKMG-AREMUKBSSA-N 1 2 432.520 4.299 50 0 IIAALO COc1ccc(NC(=O)C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)cc1 ZINC000012985390 556426624 /nfs/dbraw/zinc/42/66/24/556426624.db2.gz UZNUTQDCQGKKMG-AREMUKBSSA-N 1 2 432.520 4.299 50 0 IIAALO COc1cc(OC)cc([C@@H](NC(=O)c2csc(-c3ccccc3)n2)c2[nH+]ccn2C)c1 ZINC000032843503 556428730 /nfs/dbraw/zinc/42/87/30/556428730.db2.gz GUAZIDWZUHZTAR-HXUWFJFHSA-N 1 2 434.521 4.080 50 0 IIAALO CCOC(=O)c1nn(Cc2ccccc2)c2c1C[N@H+](Cc1c[nH]nc1-c1ccccc1)CC2 ZINC000014745931 556441160 /nfs/dbraw/zinc/44/11/60/556441160.db2.gz VNHKCSXJFCLPAR-UHFFFAOYSA-N 1 2 441.535 4.057 50 0 IIAALO CCOC(=O)c1nn(Cc2ccccc2)c2c1C[N@@H+](Cc1c[nH]nc1-c1ccccc1)CC2 ZINC000014745931 556441161 /nfs/dbraw/zinc/44/11/61/556441161.db2.gz VNHKCSXJFCLPAR-UHFFFAOYSA-N 1 2 441.535 4.057 50 0 IIAALO C[C@H](O)CNc1[nH+]c2ccccc2n1CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000028914716 556463757 /nfs/dbraw/zinc/46/37/57/556463757.db2.gz UAKFKMYXFJQSID-NSHDSACASA-N 1 2 426.826 4.140 50 0 IIAALO CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[N@H+](C)Cc2c(C)nn(-c3ccccc3)c2C)c1C ZINC000013117176 556469493 /nfs/dbraw/zinc/46/94/93/556469493.db2.gz SSDVMUKFHCOJTO-IBGZPJMESA-N 1 2 436.556 4.314 50 0 IIAALO CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[N@@H+](C)Cc2c(C)nn(-c3ccccc3)c2C)c1C ZINC000013117176 556469496 /nfs/dbraw/zinc/46/94/96/556469496.db2.gz SSDVMUKFHCOJTO-IBGZPJMESA-N 1 2 436.556 4.314 50 0 IIAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1 ZINC000013119589 556471796 /nfs/dbraw/zinc/47/17/96/556471796.db2.gz LZEJIYTYOSLHIL-QFIPXVFZSA-N 1 2 449.576 4.112 50 0 IIAALO Cc1cccc(C(=O)N2CCC[N@@H+](CC(=O)N[C@@H](C)c3cccc4ccccc43)CC2)c1 ZINC000029849589 556484613 /nfs/dbraw/zinc/48/46/13/556484613.db2.gz YFAIJCWUJVEEPC-NRFANRHFSA-N 1 2 429.564 4.174 50 0 IIAALO Cc1cccc(C(=O)N2CCC[N@H+](CC(=O)N[C@@H](C)c3cccc4ccccc43)CC2)c1 ZINC000029849589 556484615 /nfs/dbraw/zinc/48/46/15/556484615.db2.gz YFAIJCWUJVEEPC-NRFANRHFSA-N 1 2 429.564 4.174 50 0 IIAALO C[C@H](Sc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)c1nc(C(C)(C)C)no1 ZINC000030005789 556488890 /nfs/dbraw/zinc/48/88/90/556488890.db2.gz MQNYCMFNOLSATA-INIZCTEOSA-N 1 2 426.590 4.456 50 0 IIAALO CCc1nnsc1C(=O)N1CC[NH+](Cc2ccc(-c3cccc(Cl)c3)s2)CC1 ZINC000030180769 556491438 /nfs/dbraw/zinc/49/14/38/556491438.db2.gz WMLHICCFKMOBHL-UHFFFAOYSA-N 1 2 433.002 4.440 50 0 IIAALO O=C(NCc1ccc(Cn2cc[nH+]c2)cc1)c1ccccc1OCc1cn2ccccc2n1 ZINC000030218203 556491651 /nfs/dbraw/zinc/49/16/51/556491651.db2.gz PFSGUMBTKWVWAL-UHFFFAOYSA-N 1 2 437.503 4.088 50 0 IIAALO O=C(Nc1ccc(OCc2ccccc2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013465273 556506753 /nfs/dbraw/zinc/50/67/53/556506753.db2.gz JRJFSTXBRDHMMK-UHFFFAOYSA-N 1 2 445.519 4.344 50 0 IIAALO Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000013465570 556507199 /nfs/dbraw/zinc/50/71/99/556507199.db2.gz CETMLVYRKWOMJZ-IBGZPJMESA-N 1 2 443.906 4.246 50 0 IIAALO CCCCOc1ccc(-c2cc3c(N4CCN(c5cccc[nH+]5)CC4)nccn3n2)cc1 ZINC000033266328 556557616 /nfs/dbraw/zinc/55/76/16/556557616.db2.gz FMTKAJQIXDBZKM-UHFFFAOYSA-N 1 2 428.540 4.297 50 0 IIAALO C[NH+]1CCN(C(=O)c2cc(Cl)ccc2NC(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000015994326 556571814 /nfs/dbraw/zinc/57/18/14/556571814.db2.gz UGCAWVAWJKKZIP-UHFFFAOYSA-N 1 2 426.731 4.287 50 0 IIAALO CC(=O)[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000016035150 556577375 /nfs/dbraw/zinc/57/73/75/556577375.db2.gz GSAVNLFNUCXIRN-FUMNGEBKSA-N 1 2 427.287 4.098 50 0 IIAALO CC(=O)[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000016035150 556577377 /nfs/dbraw/zinc/57/73/77/556577377.db2.gz GSAVNLFNUCXIRN-FUMNGEBKSA-N 1 2 427.287 4.098 50 0 IIAALO CC(C)C[C@@]1(c2ccccc2)NC(=O)N(C[N@H+](C)CCOc2ccccc2Cl)C1=O ZINC000016047057 556580611 /nfs/dbraw/zinc/58/06/11/556580611.db2.gz IGWLSIRRCWURPU-QHCPKHFHSA-N 1 2 429.948 4.102 50 0 IIAALO CC(C)C[C@@]1(c2ccccc2)NC(=O)N(C[N@@H+](C)CCOc2ccccc2Cl)C1=O ZINC000016047057 556580614 /nfs/dbraw/zinc/58/06/14/556580614.db2.gz IGWLSIRRCWURPU-QHCPKHFHSA-N 1 2 429.948 4.102 50 0 IIAALO Cc1ccc2[nH+]c(COc3ccc(C(=O)N(C)Cc4ccc5c(c4)OCO5)cc3)cn2c1 ZINC000011707143 556628102 /nfs/dbraw/zinc/62/81/02/556628102.db2.gz ZRKCZVJLSODOSW-UHFFFAOYSA-N 1 2 429.476 4.223 50 0 IIAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)COc2ccccc2-c2ccccc2)cc1 ZINC000016829214 556645378 /nfs/dbraw/zinc/64/53/78/556645378.db2.gz FQCDCNVSNQNDDY-RUZDIDTESA-N 1 2 430.548 4.231 50 0 IIAALO C[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)N1[C@H](C)CCC[C@@H]1C ZINC000248107633 556663013 /nfs/dbraw/zinc/66/30/13/556663013.db2.gz IZPYYROFDDAJGI-YVSFHVDLSA-N 1 2 433.597 4.299 50 0 IIAALO CCc1ccc(-c2cc(C(=O)NCC[NH+]3CCOCC3)c3ccc(Cl)c(C)c3n2)cc1 ZINC000017101814 556666297 /nfs/dbraw/zinc/66/62/97/556666297.db2.gz IYFWQVZNJKDPMD-UHFFFAOYSA-N 1 2 437.971 4.488 50 0 IIAALO O=C(CC(c1ccccc1)c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019369185 556747028 /nfs/dbraw/zinc/74/70/28/556747028.db2.gz RDWVMICTKORTAO-UHFFFAOYSA-N 1 2 428.532 4.282 50 0 IIAALO COc1ccccc1NC(=O)N1CCN(c2cc(C)[nH+]c(Nc3ccc(C)cc3)n2)CC1 ZINC000064800261 556827153 /nfs/dbraw/zinc/82/71/53/556827153.db2.gz BGBJLJFEAKBRGP-UHFFFAOYSA-N 1 2 432.528 4.200 50 0 IIAALO O=C(CCc1ccccc1)N(CCC[NH+]1CCOCC1)c1nc2c(cc(F)cc2F)s1 ZINC000022997776 556838511 /nfs/dbraw/zinc/83/85/11/556838511.db2.gz NPPDJQDTMGWHJF-UHFFFAOYSA-N 1 2 445.535 4.263 50 0 IIAALO Cc1ccc2[nH]c(N3CCC(C(=O)NCc4cccc(Br)c4)CC3)[nH+]c2c1 ZINC000033070904 556851092 /nfs/dbraw/zinc/85/10/92/556851092.db2.gz WGUJUMPPNOHGJJ-UHFFFAOYSA-N 1 2 427.346 4.167 50 0 IIAALO Cc1ccc2[nH+]c(N3CCC(C(=O)NCc4cccc(Br)c4)CC3)[nH]c2c1 ZINC000033070904 556851097 /nfs/dbraw/zinc/85/10/97/556851097.db2.gz WGUJUMPPNOHGJJ-UHFFFAOYSA-N 1 2 427.346 4.167 50 0 IIAALO O=C(NCCCc1ccccc1)[C@@H]1CCCN(c2[nH]c3ccc(Br)cc3[nH+]2)C1 ZINC000033071279 556851499 /nfs/dbraw/zinc/85/14/99/556851499.db2.gz STWNNWLDISTHAS-QGZVFWFLSA-N 1 2 441.373 4.291 50 0 IIAALO O=C(Nc1ccccc1Br)C1CCN(c2ccc(-n3cccc3)c[nH+]2)CC1 ZINC000033106166 556858559 /nfs/dbraw/zinc/85/85/59/556858559.db2.gz OFDFASWLDYKAAN-UHFFFAOYSA-N 1 2 425.330 4.490 50 0 IIAALO CCOCc1cc(CN2CCC[C@@H]([NH+]3CCN(c4ccccc4F)CC3)C2)ccc1OC ZINC000019733172 556876911 /nfs/dbraw/zinc/87/69/11/556876911.db2.gz CHSZDBVHLCYGMB-HSZRJFAPSA-N 1 2 441.591 4.157 50 0 IIAALO CCCCCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccccc4)CC3)C2=O)cc1 ZINC000019797527 556916500 /nfs/dbraw/zinc/91/65/00/556916500.db2.gz YYIFCDNEVNABDV-XMMPIXPASA-N 1 2 435.568 4.100 50 0 IIAALO O[C@@H](COc1ccccc1Cl)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000020387422 557012471 /nfs/dbraw/zinc/01/24/71/557012471.db2.gz AQSFPWZOGDCWLN-HSZRJFAPSA-N 1 2 436.983 4.487 50 0 IIAALO COC(=O)c1cc(Cl)c(NC(=O)NCc2ccc(N3CCCCCC3)[nH+]c2)cc1OC ZINC000048333674 557068519 /nfs/dbraw/zinc/06/85/19/557068519.db2.gz GMVNZKJSGOPPKV-UHFFFAOYSA-N 1 2 446.935 4.232 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)C(=O)Nc1ccc(-c2ccccc2)cc1)c1cccc(F)c1 ZINC000048355299 557073574 /nfs/dbraw/zinc/07/35/74/557073574.db2.gz VTIUVFRYSXAJKL-QFIPXVFZSA-N 1 2 428.467 4.071 50 0 IIAALO Cc1c(=O)c2cccc(C(=O)Nc3nc4c(s3)C[N@H+](C)CC4)c2oc1-c1ccccc1 ZINC000023606670 557101202 /nfs/dbraw/zinc/10/12/02/557101202.db2.gz GBHPULVIMSCGFT-UHFFFAOYSA-N 1 2 431.517 4.465 50 0 IIAALO Cc1c(=O)c2cccc(C(=O)Nc3nc4c(s3)C[N@@H+](C)CC4)c2oc1-c1ccccc1 ZINC000023606670 557101205 /nfs/dbraw/zinc/10/12/05/557101205.db2.gz GBHPULVIMSCGFT-UHFFFAOYSA-N 1 2 431.517 4.465 50 0 IIAALO CN(Cc1ccccc1)c1ccc(-c2noc(C[NH+]3CCN(c4ccccc4)CC3)n2)cn1 ZINC000049409700 557104912 /nfs/dbraw/zinc/10/49/12/557104912.db2.gz VQWRXVAOWITTMU-UHFFFAOYSA-N 1 2 440.551 4.090 50 0 IIAALO Cc1cc(C)cc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccccc2)CC3)c1 ZINC000033331746 557115626 /nfs/dbraw/zinc/11/56/26/557115626.db2.gz HVRLNALJVVBMJR-UHFFFAOYSA-N 1 2 434.565 4.088 50 0 IIAALO Cc1cc(C)cc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccccc2)CC3)c1 ZINC000033331746 557115629 /nfs/dbraw/zinc/11/56/29/557115629.db2.gz HVRLNALJVVBMJR-UHFFFAOYSA-N 1 2 434.565 4.088 50 0 IIAALO COc1cc2nc(C[NH2+][C@H](c3ccccc3)c3ccc(Cl)cc3)[nH]c(=O)c2cc1OC ZINC000023934791 557125908 /nfs/dbraw/zinc/12/59/08/557125908.db2.gz BWZFXENMDASZGO-HSZRJFAPSA-N 1 2 435.911 4.473 50 0 IIAALO Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(C[N@@H+]3CCc4ccccc4C3)C2=O)cc1C ZINC000023936565 557126644 /nfs/dbraw/zinc/12/66/44/557126644.db2.gz AQJLXFGAXLWNIF-HHHXNRCGSA-N 1 2 425.532 4.115 50 0 IIAALO Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(C[N@H+]3CCc4ccccc4C3)C2=O)cc1C ZINC000023936565 557126648 /nfs/dbraw/zinc/12/66/48/557126648.db2.gz AQJLXFGAXLWNIF-HHHXNRCGSA-N 1 2 425.532 4.115 50 0 IIAALO O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000023982370 557129420 /nfs/dbraw/zinc/12/94/20/557129420.db2.gz HRBKACQEKKSBEU-UHFFFAOYSA-N 1 2 443.576 4.013 50 0 IIAALO CC[N@@H+](Cc1ccc(Br)s1)CN1C(=O)NC2(C1=O)[C@@H](C)CCC[C@@H]2C ZINC000024445197 557147049 /nfs/dbraw/zinc/14/70/49/557147049.db2.gz GTSUGHWFSYHYJX-STQMWFEESA-N 1 2 428.396 4.037 50 0 IIAALO CC[N@H+](Cc1ccc(Br)s1)CN1C(=O)NC2(C1=O)[C@@H](C)CCC[C@@H]2C ZINC000024445197 557147052 /nfs/dbraw/zinc/14/70/52/557147052.db2.gz GTSUGHWFSYHYJX-STQMWFEESA-N 1 2 428.396 4.037 50 0 IIAALO O=C(C[NH+]1CCC(NC(=O)c2ccccc2Cc2ccccc2)CC1)Nc1ccccc1 ZINC000011525929 557159228 /nfs/dbraw/zinc/15/92/28/557159228.db2.gz LOWRRCGRYFRVGU-UHFFFAOYSA-N 1 2 427.548 4.110 50 0 IIAALO COc1ccc([C@H](NC(=O)c2sc(NC(=O)C(C)(C)C)cc2C)c2[nH+]ccn2C)cc1 ZINC000025160788 557197585 /nfs/dbraw/zinc/19/75/85/557197585.db2.gz DCLOUADUPDTJJS-SFHVURJKSA-N 1 2 440.569 4.303 50 0 IIAALO O=C(COCc1ccccc1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023320836 557232299 /nfs/dbraw/zinc/23/22/99/557232299.db2.gz LVRQDTQVUJTWKX-UHFFFAOYSA-N 1 2 436.502 4.415 50 0 IIAALO Cc1ccccc1-c1noc(CN2CC[NH+](Cc3ccccc3Br)CC2)n1 ZINC000026353182 557239266 /nfs/dbraw/zinc/23/92/66/557239266.db2.gz GPEPWBJIFHLUKR-UHFFFAOYSA-N 1 2 427.346 4.125 50 0 IIAALO Cc1cc(Br)ccc1SCC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000014121388 557306221 /nfs/dbraw/zinc/30/62/21/557306221.db2.gz KLOKOJAYZAMPPO-UHFFFAOYSA-N 1 2 435.387 4.321 50 0 IIAALO Cc1ccccc1-c1noc(C[C@@H]2CCCN(C(=O)c3ccc(Cn4cc[nH+]c4)cc3)C2)n1 ZINC000220789338 557366812 /nfs/dbraw/zinc/36/68/12/557366812.db2.gz AACZKHYXHPGEMX-NRFANRHFSA-N 1 2 441.535 4.385 50 0 IIAALO COc1ccc(NC(=O)Nc2ccc(Nc3nc(N4CCOCC4)cc(C)[nH+]3)cc2)cc1 ZINC000023994077 557390165 /nfs/dbraw/zinc/39/01/65/557390165.db2.gz OIFBKLIODGIUIB-UHFFFAOYSA-N 1 2 434.500 4.018 50 0 IIAALO CCN1CC[NH+](CCCN(Cc2ccco2)C(=S)Nc2cc(Cl)ccc2C)CC1 ZINC000101214262 557545662 /nfs/dbraw/zinc/54/56/62/557545662.db2.gz GTZXJFBBKBZUKX-UHFFFAOYSA-N 1 2 435.037 4.468 50 0 IIAALO O=C(Nc1c(F)cccc1F)c1cnc(N2CCN(c3cccc[nH+]3)CC2)c2ccccc12 ZINC000020103943 563023626 /nfs/dbraw/zinc/02/36/26/563023626.db2.gz HEQPTNCKEOSHII-UHFFFAOYSA-N 1 2 445.473 4.487 50 0 IIAALO COc1cc(/C=C/C(=O)N2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)cc(OC)c1 ZINC000015768017 568821945 /nfs/dbraw/zinc/82/19/45/568821945.db2.gz SCUBDZXVTRMXBQ-VMPITWQZSA-N 1 2 434.458 4.080 50 0 IIAALO CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)C[NH+]1CCC(C)CC1 ZINC000006147747 568846418 /nfs/dbraw/zinc/84/64/18/568846418.db2.gz ABIYFIGLWHJAEB-UHFFFAOYSA-N 1 2 446.569 4.279 50 0 IIAALO CC[N@@H+](CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)C[C@H]1COc2ccccc2O1 ZINC000012941043 568869806 /nfs/dbraw/zinc/86/98/06/568869806.db2.gz ZMBVXMVVPJMJME-FQEVSTJZSA-N 1 2 445.519 4.039 50 0 IIAALO CC[N@H+](CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)C[C@H]1COc2ccccc2O1 ZINC000012941043 568869809 /nfs/dbraw/zinc/86/98/09/568869809.db2.gz ZMBVXMVVPJMJME-FQEVSTJZSA-N 1 2 445.519 4.039 50 0 IIAALO Cc1ccc(N2C(=O)CS[C@]23c2ccccc2N(C[NH+]2CCC(C)CC2)C3=O)cc1C ZINC000016312305 568876688 /nfs/dbraw/zinc/87/66/88/568876688.db2.gz ZTOVORCXICSIMZ-VWLOTQADSA-N 1 2 435.593 4.272 50 0 IIAALO C[C@H](NC(=O)C[N@@H+]1CCc2sccc2[C@H]1c1cccs1)c1ccc2c(c1)OCO2 ZINC000239302885 568911082 /nfs/dbraw/zinc/91/10/82/568911082.db2.gz FTNRBMRHLAZWAY-FPTDNZKUSA-N 1 2 426.563 4.363 50 0 IIAALO C[C@H](NC(=O)C[N@H+]1CCc2sccc2[C@H]1c1cccs1)c1ccc2c(c1)OCO2 ZINC000239302885 568911084 /nfs/dbraw/zinc/91/10/84/568911084.db2.gz FTNRBMRHLAZWAY-FPTDNZKUSA-N 1 2 426.563 4.363 50 0 IIAALO C[N@H+](CC(=O)Nc1ccccc1OC(F)F)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000240871475 568912217 /nfs/dbraw/zinc/91/22/17/568912217.db2.gz IKVIVPYVYSTGPV-QAPCUYQASA-N 1 2 431.266 4.123 50 0 IIAALO C[N@@H+](CC(=O)Nc1ccccc1OC(F)F)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000240871475 568912219 /nfs/dbraw/zinc/91/22/19/568912219.db2.gz IKVIVPYVYSTGPV-QAPCUYQASA-N 1 2 431.266 4.123 50 0 IIAALO Cc1ccc([C@@H](C)NC(=O)C[N@@H+]2CCc3ccccc3[C@@H]2C(=O)N2CCCCC2)c(C)c1 ZINC000064611388 568940127 /nfs/dbraw/zinc/94/01/27/568940127.db2.gz MWFVTFSOGGYSEJ-QFQXNSOFSA-N 1 2 433.596 4.093 50 0 IIAALO Cc1ccc([C@@H](C)NC(=O)C[N@H+]2CCc3ccccc3[C@@H]2C(=O)N2CCCCC2)c(C)c1 ZINC000064611388 568940130 /nfs/dbraw/zinc/94/01/30/568940130.db2.gz MWFVTFSOGGYSEJ-QFQXNSOFSA-N 1 2 433.596 4.093 50 0 IIAALO CC[C@@H](C)[N@H+](Cc1nc(C(=O)NCc2ccco2)co1)Cc1cc(OC)ccc1OC ZINC000036082603 568946805 /nfs/dbraw/zinc/94/68/05/568946805.db2.gz UCMUFHZTQNYCJC-MRXNPFEDSA-N 1 2 427.501 4.016 50 0 IIAALO CC[C@@H](C)[N@@H+](Cc1nc(C(=O)NCc2ccco2)co1)Cc1cc(OC)ccc1OC ZINC000036082603 568946807 /nfs/dbraw/zinc/94/68/07/568946807.db2.gz UCMUFHZTQNYCJC-MRXNPFEDSA-N 1 2 427.501 4.016 50 0 IIAALO Cc1ccc(C)c(-c2csc3[nH]c(C[N@@H+](C[C@@H](O)COC(C)C)C4CC4)nc(=O)c23)c1 ZINC000036206522 568972997 /nfs/dbraw/zinc/97/29/97/568972997.db2.gz SBWCBKMBKCLEJR-GOSISDBHSA-N 1 2 441.597 4.019 50 0 IIAALO Cc1ccc(C)c(-c2csc3[nH]c(C[N@H+](C[C@@H](O)COC(C)C)C4CC4)nc(=O)c23)c1 ZINC000036206522 568973000 /nfs/dbraw/zinc/97/30/00/568973000.db2.gz SBWCBKMBKCLEJR-GOSISDBHSA-N 1 2 441.597 4.019 50 0 IIAALO C[C@H](Sc1nncs1)C(=O)N1CC[NH+](Cc2ccc(-c3ccccc3F)s2)CC1 ZINC000036397848 569100918 /nfs/dbraw/zinc/10/09/18/569100918.db2.gz AZQIHYQNBIESJU-AWEZNQCLSA-N 1 2 448.614 4.231 50 0 IIAALO COc1ccc(NC(=O)C[NH+]2CCC(c3nc(-c4ccccc4)no3)CC2)cc1Cl ZINC000065184113 569113963 /nfs/dbraw/zinc/11/39/63/569113963.db2.gz FBFLQKGZOYTVEE-UHFFFAOYSA-N 1 2 426.904 4.217 50 0 IIAALO COc1ccc(OC)c(CNC(=O)c2ccc(-c3ccc(N4CCSCC4)[nH+]c3)cc2)c1 ZINC000065178325 569114424 /nfs/dbraw/zinc/11/44/24/569114424.db2.gz QZMOUGCDDNGUCN-UHFFFAOYSA-N 1 2 449.576 4.249 50 0 IIAALO O=S(=O)(NCCCC[N@@H+]1CCO[C@H](c2ccccc2)C1)c1cc(Cl)ccc1Cl ZINC000036700357 569135295 /nfs/dbraw/zinc/13/52/95/569135295.db2.gz WBGZEABEKPQTBZ-IBGZPJMESA-N 1 2 443.396 4.125 50 0 IIAALO O=S(=O)(NCCCC[N@H+]1CCO[C@H](c2ccccc2)C1)c1cc(Cl)ccc1Cl ZINC000036700357 569135296 /nfs/dbraw/zinc/13/52/96/569135296.db2.gz WBGZEABEKPQTBZ-IBGZPJMESA-N 1 2 443.396 4.125 50 0 IIAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)N1CCC[C@H]1c1cccs1 ZINC000013295964 569154867 /nfs/dbraw/zinc/15/48/67/569154867.db2.gz WLWOMMNSNPIIBI-KRWDZBQOSA-N 1 2 439.541 4.472 50 0 IIAALO CC(C)[N@H+](CCNc1ccc(S(=O)(=O)Cc2ccc(Cl)cc2)nn1)Cc1ccco1 ZINC000016843683 569163732 /nfs/dbraw/zinc/16/37/32/569163732.db2.gz XJRCFFMGQYWMPY-UHFFFAOYSA-N 1 2 448.976 4.019 50 0 IIAALO CC(C)[N@@H+](CCNc1ccc(S(=O)(=O)Cc2ccc(Cl)cc2)nn1)Cc1ccco1 ZINC000016843683 569163733 /nfs/dbraw/zinc/16/37/33/569163733.db2.gz XJRCFFMGQYWMPY-UHFFFAOYSA-N 1 2 448.976 4.019 50 0 IIAALO Cc1cc(N2CCOCC2)nc(Nc2ccc(NC(=O)CCCc3ccccc3)cc2)[nH+]1 ZINC000017013065 569170576 /nfs/dbraw/zinc/17/05/76/569170576.db2.gz ZUNNRDJODOVOJN-UHFFFAOYSA-N 1 2 431.540 4.327 50 0 IIAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)[nH+]1 ZINC000017013910 569170873 /nfs/dbraw/zinc/17/08/73/569170873.db2.gz ZSJQLESNQJPSEL-UHFFFAOYSA-N 1 2 441.532 4.459 50 0 IIAALO COc1cccc(CN(C)C(=O)C[N@@H+]2CCC[C@H]2c2nc3ccccc3s2)c1OC ZINC000007738035 569199758 /nfs/dbraw/zinc/19/97/58/569199758.db2.gz GPYBYOWSLPITST-SFHVURJKSA-N 1 2 425.554 4.109 50 0 IIAALO COc1cccc(CN(C)C(=O)C[N@H+]2CCC[C@H]2c2nc3ccccc3s2)c1OC ZINC000007738035 569199760 /nfs/dbraw/zinc/19/97/60/569199760.db2.gz GPYBYOWSLPITST-SFHVURJKSA-N 1 2 425.554 4.109 50 0 IIAALO Cc1ccc(SCC[NH+]2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000013037959 569307573 /nfs/dbraw/zinc/30/75/73/569307573.db2.gz BNPLOQDKYJDGQM-UHFFFAOYSA-N 1 2 444.544 4.112 50 0 IIAALO Cc1cc2[nH+]cn(C[C@@H](NC(=O)CCc3nc(-c4cccs4)no3)C3CC3)c2cc1C ZINC000079045689 569323082 /nfs/dbraw/zinc/32/30/82/569323082.db2.gz COUPJJUNJNOOHF-GOSISDBHSA-N 1 2 435.553 4.292 50 0 IIAALO CCOC(=O)C1CCN(c2c(C(=O)c3ccc(OC)cc3)c[nH+]c3ccc(F)cc32)CC1 ZINC000020380699 569362564 /nfs/dbraw/zinc/36/25/64/569362564.db2.gz LQKJWNLGNFVUPD-UHFFFAOYSA-N 1 2 436.483 4.393 50 0 IIAALO O=C(NCCc1ccc(F)cc1)[C@@H]1CCCN(c2cc(-n3ccc4ccccc43)nc[nH+]2)C1 ZINC000096124067 569385430 /nfs/dbraw/zinc/38/54/30/569385430.db2.gz RSMABZOXZLEWGG-OAQYLSRUSA-N 1 2 443.526 4.135 50 0 IIAALO Cc1nc(N2CCN(C(=O)NC(C)C)CC2)c(Cc2cccc(Cl)c2)c(C(C)C)[nH+]1 ZINC000096317760 569393586 /nfs/dbraw/zinc/39/35/86/569393586.db2.gz LRCZWKLDTXQZEH-UHFFFAOYSA-N 1 2 429.996 4.393 50 0 IIAALO C[NH+](C)[C@@H](CNc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000096437985 569400603 /nfs/dbraw/zinc/40/06/03/569400603.db2.gz DPYISSUBMSFSEE-QFIPXVFZSA-N 1 2 447.564 4.145 50 0 IIAALO COc1ccc(OCC(=O)Nc2ccc3c(c2)nc2n3CC[N@@H+](C3CCCCC3)C2)cc1 ZINC000057264290 569430172 /nfs/dbraw/zinc/43/01/72/569430172.db2.gz PIQFWDVPCFAKCY-UHFFFAOYSA-N 1 2 434.540 4.211 50 0 IIAALO COc1ccc(OCC(=O)Nc2ccc3c(c2)nc2n3CC[N@H+](C3CCCCC3)C2)cc1 ZINC000057264290 569430173 /nfs/dbraw/zinc/43/01/73/569430173.db2.gz PIQFWDVPCFAKCY-UHFFFAOYSA-N 1 2 434.540 4.211 50 0 IIAALO C[C@@H](NC(=O)C[C@@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1)C12CC3CC(CC(C3)C1)C2 ZINC000008662035 569469916 /nfs/dbraw/zinc/46/99/16/569469916.db2.gz BDWWNXHESBCDBA-FPLDTUOSSA-N 1 2 446.595 4.125 50 0 IIAALO CNc1ccc(Nc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c32)c[nH+]1 ZINC000040135245 569490605 /nfs/dbraw/zinc/49/06/05/569490605.db2.gz UXTMKFRLZOFXFG-UHFFFAOYSA-N 1 2 438.582 4.432 50 0 IIAALO O=C(CCCn1cnc2ccccc2c1=O)Nc1cccc(-c2cn3c([nH+]2)CCCC3)c1 ZINC000040156291 569494137 /nfs/dbraw/zinc/49/41/37/569494137.db2.gz VAXBRPFYZTUEMM-UHFFFAOYSA-N 1 2 427.508 4.015 50 0 IIAALO COc1ccc(-c2c(NC(=O)C[NH+]3CCC(C)CC3)oc3ccccc3c2=O)cc1OC ZINC000009129962 569505941 /nfs/dbraw/zinc/50/59/41/569505941.db2.gz QHZHZTNXQSWJME-UHFFFAOYSA-N 1 2 436.508 4.148 50 0 IIAALO O=S(=O)(c1nc(/C=C/c2cccs2)oc1NCCCn1cc[nH+]c1)c1ccccc1 ZINC000009130604 569506034 /nfs/dbraw/zinc/50/60/34/569506034.db2.gz FZNSFRMPYUJDIX-MDZDMXLPSA-N 1 2 440.550 4.438 50 0 IIAALO Cc1cc2oc(=O)c(CC(=O)NCCCn3cc[nH+]c3)c(C)c2c2occ(C(C)(C)C)c21 ZINC000009187669 569510417 /nfs/dbraw/zinc/51/04/17/569510417.db2.gz COPBICKUENVPKG-UHFFFAOYSA-N 1 2 435.524 4.399 50 0 IIAALO Cc1cc(C)n(CCc2[nH+]c3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2C)n1 ZINC000009410757 569531421 /nfs/dbraw/zinc/53/14/21/569531421.db2.gz DOCUQYBQSOWZCL-UHFFFAOYSA-N 1 2 437.931 4.300 50 0 IIAALO CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)C[N@@H+]1CCCC[C@@H]1CO ZINC000009441632 569535371 /nfs/dbraw/zinc/53/53/71/569535371.db2.gz FQCFFPDCTCEKLL-CQSZACIVSA-N 1 2 436.961 4.031 50 0 IIAALO CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)C[N@H+]1CCCC[C@@H]1CO ZINC000009441632 569535372 /nfs/dbraw/zinc/53/53/72/569535372.db2.gz FQCFFPDCTCEKLL-CQSZACIVSA-N 1 2 436.961 4.031 50 0 IIAALO Cc1ccc(C2=NN(C(=O)C[N@@H+](C)Cc3ccc4c(c3)OCO4)[C@H](c3ccco3)C2)cc1 ZINC000009640167 569555330 /nfs/dbraw/zinc/55/53/30/569555330.db2.gz FZAQCOUJPWKQIC-NRFANRHFSA-N 1 2 431.492 4.126 50 0 IIAALO Cc1ccc(C2=NN(C(=O)C[N@H+](C)Cc3ccc4c(c3)OCO4)[C@H](c3ccco3)C2)cc1 ZINC000009640167 569555331 /nfs/dbraw/zinc/55/53/31/569555331.db2.gz FZAQCOUJPWKQIC-NRFANRHFSA-N 1 2 431.492 4.126 50 0 IIAALO C[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)Nc1ccccc1F ZINC000009641044 569555516 /nfs/dbraw/zinc/55/55/16/569555516.db2.gz ASKGMSIQDCNTDH-KBPBESRZSA-N 1 2 431.512 4.287 50 0 IIAALO CN(C(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1)[C@H]1CCCc2ccccc21 ZINC000009951305 569574449 /nfs/dbraw/zinc/57/44/49/569574449.db2.gz QMZGOJWOGVOKFX-NRFANRHFSA-N 1 2 429.549 4.444 50 0 IIAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)[nH+]1 ZINC000009573448 132236172 /nfs/dbraw/zinc/23/61/72/132236172.db2.gz YRPROEBLWZGRQG-UHFFFAOYSA-N 1 2 431.496 4.500 50 0 IIAALO COc1ccccc1N1CCN(C(=O)C[NH+](Cc2cccs2)Cc2cccs2)CC1 ZINC000010056682 132242695 /nfs/dbraw/zinc/24/26/95/132242695.db2.gz GMWINIJQBCNNNE-UHFFFAOYSA-N 1 2 441.622 4.169 50 0 IIAALO Cc1cccc(N2CCN(C(=O)c3ccc(OCc4cn5cccc(C)c5[nH+]4)cc3)CC2)c1 ZINC000010356100 132247169 /nfs/dbraw/zinc/24/71/69/132247169.db2.gz GUBITRGEZNNZDW-UHFFFAOYSA-N 1 2 440.547 4.493 50 0 IIAALO Cc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc(Cl)c(Cl)c4)CC3)C2=O)c(C)c1 ZINC000002234904 132249759 /nfs/dbraw/zinc/24/97/59/132249759.db2.gz KXNWFNKEUZOIQP-FQEVSTJZSA-N 1 2 432.351 4.064 50 0 IIAALO C[NH+]1CCN(c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2Br)CC1 ZINC000008762064 132293495 /nfs/dbraw/zinc/29/34/95/132293495.db2.gz PLWVZWVXSBQYDK-UHFFFAOYSA-N 1 2 442.279 4.472 50 0 IIAALO Cc1cccn2cc(COc3cccc(C(=O)Nc4ccc(N5CCOCC5)cc4)c3)[nH+]c12 ZINC000010367333 132335662 /nfs/dbraw/zinc/33/56/62/132335662.db2.gz NMCZBSXTBZLQNJ-UHFFFAOYSA-N 1 2 442.519 4.311 50 0 IIAALO CC(C)(C)c1ccc(C(=O)NCC[NH+]2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 ZINC000012855950 519019437 /nfs/dbraw/zinc/01/94/37/519019437.db2.gz KPMMVVLARJKUIP-UHFFFAOYSA-N 1 2 449.639 4.469 50 0 IIAALO CC[N@H+](CCCNC(=O)[C@@H]1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1 ZINC000035510052 521020500 /nfs/dbraw/zinc/02/05/00/521020500.db2.gz QJONINDDRIOZAA-HXUWFJFHSA-N 1 2 427.976 4.225 50 0 IIAALO CC[N@@H+](CCCNC(=O)[C@@H]1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1 ZINC000035510052 521020504 /nfs/dbraw/zinc/02/05/04/521020504.db2.gz QJONINDDRIOZAA-HXUWFJFHSA-N 1 2 427.976 4.225 50 0 IIAALO COc1cc(C[N@@H+]2CCOc3ccc([C@@](C)(O)COc4ccccc4)cc3C2)cc(OC)c1 ZINC000012199881 522388945 /nfs/dbraw/zinc/38/89/45/522388945.db2.gz BLGLIRGXIXQMBL-MHZLTWQESA-N 1 2 449.547 4.385 50 0 IIAALO COc1cc(C[N@H+]2CCOc3ccc([C@@](C)(O)COc4ccccc4)cc3C2)cc(OC)c1 ZINC000012199881 522388952 /nfs/dbraw/zinc/38/89/52/522388952.db2.gz BLGLIRGXIXQMBL-MHZLTWQESA-N 1 2 449.547 4.385 50 0 IIAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(Cl)cc1Cl)N1CC[NH+](CC)CC1)S2 ZINC000022854474 522534256 /nfs/dbraw/zinc/53/42/56/522534256.db2.gz JUZGWZGXQGRKLA-MRXNPFEDSA-N 1 2 440.400 4.093 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1cccs1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036040787 523036149 /nfs/dbraw/zinc/03/61/49/523036149.db2.gz WACYVXCSJUDLJI-HXUWFJFHSA-N 1 2 440.540 4.434 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1cccs1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036040787 523036159 /nfs/dbraw/zinc/03/61/59/523036159.db2.gz WACYVXCSJUDLJI-HXUWFJFHSA-N 1 2 440.540 4.434 50 0 IIAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)NC(C)(C)C)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036043170 523049625 /nfs/dbraw/zinc/04/96/25/523049625.db2.gz BLHMSWAHOPBXEF-HJPURHCSSA-N 1 2 443.563 4.429 50 0 IIAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)NC(C)(C)C)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036043170 523049635 /nfs/dbraw/zinc/04/96/35/523049635.db2.gz BLHMSWAHOPBXEF-HJPURHCSSA-N 1 2 443.563 4.429 50 0 IIAALO CC[C@H](C)CN1C(=O)[C@@H](CC(C)C)[NH2+]C12CCN(C(=S)Nc1ccc(OC)cc1)CC2 ZINC000036032773 523879343 /nfs/dbraw/zinc/87/93/43/523879343.db2.gz WZGJFACLXMUYNI-GHTZIAJQSA-N 1 2 446.661 4.077 50 0 IIAALO COc1ccc(CC[N@H+](C)Cn2nc(-c3ccc(Cl)cc3)n(C)c2=S)cc1OC ZINC000012913745 523941302 /nfs/dbraw/zinc/94/13/02/523941302.db2.gz DXORRPYBMPFAEK-UHFFFAOYSA-N 1 2 432.977 4.421 50 0 IIAALO COc1ccc(CC[N@@H+](C)Cn2nc(-c3ccc(Cl)cc3)n(C)c2=S)cc1OC ZINC000012913745 523941307 /nfs/dbraw/zinc/94/13/07/523941307.db2.gz DXORRPYBMPFAEK-UHFFFAOYSA-N 1 2 432.977 4.421 50 0 IIAALO CCc1ccc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N3CC[NH+](CC)CC3)c2c1 ZINC000022573922 524060806 /nfs/dbraw/zinc/06/08/06/524060806.db2.gz WOXMPGREKMIGKT-UHFFFAOYSA-N 1 2 437.609 4.389 50 0 IIAALO Cc1cccc(C)c1NC(=O)C[N@H+](C)C[C@H](O)COc1ccc(Oc2ccccc2)cc1 ZINC000012816547 524273956 /nfs/dbraw/zinc/27/39/56/524273956.db2.gz GRIYTYGKUCEOLH-NRFANRHFSA-N 1 2 434.536 4.406 50 0 IIAALO Cc1cccc(C)c1NC(=O)C[N@@H+](C)C[C@H](O)COc1ccc(Oc2ccccc2)cc1 ZINC000012816547 524273967 /nfs/dbraw/zinc/27/39/67/524273967.db2.gz GRIYTYGKUCEOLH-NRFANRHFSA-N 1 2 434.536 4.406 50 0 IIAALO Cc1cc(C)cc(-c2nnc(S[C@@H](C)C(=O)N3CC[NH+](Cc4ccccc4)CC3)o2)c1 ZINC000022025173 524354562 /nfs/dbraw/zinc/35/45/62/524354562.db2.gz DGDMEKLPHYFZKB-IBGZPJMESA-N 1 2 436.581 4.178 50 0 IIAALO Cc1cc(N2CCN([C@@H](C)C(=O)Nc3ccccc3C(F)(F)F)CC2)nc(C(C)C)[nH+]1 ZINC000021672488 525080926 /nfs/dbraw/zinc/08/09/26/525080926.db2.gz HLGJTEFOAHTSNT-INIZCTEOSA-N 1 2 435.494 4.076 50 0 IIAALO COc1ccc2c(c1)CC[C@H]1[C@H]3CC[C@H](OC(=O)CC[NH+]4CCOCC4)[C@@]3(C)CC[C@H]21 ZINC000020111498 525536316 /nfs/dbraw/zinc/53/63/16/525536316.db2.gz UXZOQOXHDQJUIB-HIILVWPSSA-N 1 2 427.585 4.185 50 0 biogenic IIAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccco2)[C@@H](c2ccc(Cl)cc2)C[N@@H+]1C ZINC000035485658 525594087 /nfs/dbraw/zinc/59/40/87/525594087.db2.gz RRKPADJAYXCCCA-NYQDVAGCSA-N 1 2 436.895 4.317 50 0 IIAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccco2)[C@@H](c2ccc(Cl)cc2)C[N@H+]1C ZINC000035485658 525594098 /nfs/dbraw/zinc/59/40/98/525594098.db2.gz RRKPADJAYXCCCA-NYQDVAGCSA-N 1 2 436.895 4.317 50 0 IIAALO C[C@@H](Nc1nc(N2CCN(C(=O)c3ccco3)CC2)[nH+]c2ccccc21)c1ccccc1 ZINC000041153801 525726449 /nfs/dbraw/zinc/72/64/49/525726449.db2.gz VVBFLLONUUAULW-GOSISDBHSA-N 1 2 427.508 4.358 50 0 IIAALO COc1cccc(F)c1-c1nc(C)c(C(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)s1 ZINC000020713721 526113985 /nfs/dbraw/zinc/11/39/85/526113985.db2.gz FNYXHKITKKJNHM-UHFFFAOYSA-N 1 2 441.528 4.351 50 0 IIAALO O=C(CCc1nc2ccccc2s1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000012824665 526655731 /nfs/dbraw/zinc/65/57/31/526655731.db2.gz BYUSCQFRQPNUQS-UHFFFAOYSA-N 1 2 429.973 4.106 50 0 IIAALO O=C(C[N@H+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1)NCc1ccc(F)cc1Cl ZINC000035404519 526724505 /nfs/dbraw/zinc/72/45/05/526724505.db2.gz JUBHCFYAKBTSIJ-UHFFFAOYSA-N 1 2 442.897 4.209 50 0 IIAALO O=C(C[N@@H+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1)NCc1ccc(F)cc1Cl ZINC000035404519 526724510 /nfs/dbraw/zinc/72/45/10/526724510.db2.gz JUBHCFYAKBTSIJ-UHFFFAOYSA-N 1 2 442.897 4.209 50 0 IIAALO O=C(NCc1cccnc1)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1 ZINC000021158680 526765897 /nfs/dbraw/zinc/76/58/97/526765897.db2.gz DPFWKNBWNOAZOI-UHFFFAOYSA-N 1 2 443.526 4.152 50 0 IIAALO Cc1ccc(F)c(NC(=O)c2coc(CN3CC[NH+](Cc4ccc(Cl)cc4)CC3)n2)c1 ZINC000034678189 555796859 /nfs/dbraw/zinc/79/68/59/555796859.db2.gz RLTVWYOETQTYFW-UHFFFAOYSA-N 1 2 442.922 4.346 50 0 IIAALO CC1CCN(c2nc(N3CCCC3)c3c([nH+]2)CCN(Cc2ccc(F)c(F)c2)C3)CC1 ZINC000034755455 555900148 /nfs/dbraw/zinc/90/01/48/555900148.db2.gz GDOJDAILUXQAEV-UHFFFAOYSA-N 1 2 427.543 4.150 50 0 IIAALO COc1cccc(C(=O)N[C@@H](C)[C@@H](c2cccs2)[NH+]2CCN(Cc3ccccc3)CC2)c1 ZINC000097546835 556247391 /nfs/dbraw/zinc/24/73/91/556247391.db2.gz LLNXKKJMOBFZOZ-CPJSRVTESA-N 1 2 449.620 4.434 50 0 IIAALO COc1cccc(C(=O)N[C@H](C)[C@@H](c2cccs2)[NH+]2CCN(Cc3ccccc3)CC2)c1 ZINC000097546836 556247497 /nfs/dbraw/zinc/24/74/97/556247497.db2.gz LLNXKKJMOBFZOZ-NLFFAJNJSA-N 1 2 449.620 4.434 50 0 IIAALO COc1ccc(Cl)cc1NC(=O)CN1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1 ZINC000032542624 556280280 /nfs/dbraw/zinc/28/02/80/556280280.db2.gz QHOWPFMMNQHXHW-UHFFFAOYSA-N 1 2 441.881 4.124 50 0 IIAALO COc1cc(OC)c(C[N@@H+]2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)c(OC)c1 ZINC000011784256 556352500 /nfs/dbraw/zinc/35/25/00/556352500.db2.gz SEGADNQTBBCFGY-XMMPIXPASA-N 1 2 449.547 4.383 50 0 IIAALO COc1cc(OC)c(C[N@H+]2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)c(OC)c1 ZINC000011784256 556352502 /nfs/dbraw/zinc/35/25/02/556352502.db2.gz SEGADNQTBBCFGY-XMMPIXPASA-N 1 2 449.547 4.383 50 0 IIAALO Cc1nc(COc2ccc(C)cc2)sc1C(=O)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000014186795 556386343 /nfs/dbraw/zinc/38/63/43/556386343.db2.gz ZNMFUVUMETYMBU-UHFFFAOYSA-N 1 2 443.613 4.104 50 0 IIAALO CSc1ccc2cc(C[NH2+]Cc3cnn(-c4ccccc4)n3)c(=O)n(CC(C)C)c2c1 ZINC000014981052 556470820 /nfs/dbraw/zinc/47/08/20/556470820.db2.gz UWSUPTZCEVMMDU-UHFFFAOYSA-N 1 2 433.581 4.250 50 0 IIAALO COC(=O)C[C@@H](NC(=O)N[C@H](C)c1ccc(-n2cc[nH+]c2)cc1)c1ccccc1Cl ZINC000029328778 556472551 /nfs/dbraw/zinc/47/25/51/556472551.db2.gz FEMZKJITIFGOOU-FOIQADDNSA-N 1 2 426.904 4.190 50 0 IIAALO COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N1CC[N@H+](C)C[C@@H]1c1ccccc1 ZINC000030030687 556489954 /nfs/dbraw/zinc/48/99/54/556489954.db2.gz WEJLOAAYWVKFFA-LJQANCHMSA-N 1 2 444.457 4.029 50 0 IIAALO COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N1CC[N@@H+](C)C[C@@H]1c1ccccc1 ZINC000030030687 556489956 /nfs/dbraw/zinc/48/99/56/556489956.db2.gz WEJLOAAYWVKFFA-LJQANCHMSA-N 1 2 444.457 4.029 50 0 IIAALO COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N1CC[N@H+](C)C[C@H]1c1ccccc1 ZINC000030030688 556489986 /nfs/dbraw/zinc/48/99/86/556489986.db2.gz WEJLOAAYWVKFFA-IBGZPJMESA-N 1 2 444.457 4.029 50 0 IIAALO COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N1CC[N@@H+](C)C[C@H]1c1ccccc1 ZINC000030030688 556489988 /nfs/dbraw/zinc/48/99/88/556489988.db2.gz WEJLOAAYWVKFFA-IBGZPJMESA-N 1 2 444.457 4.029 50 0 IIAALO COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccoc3)c(N3CCCC3)[nH+]c2c1 ZINC000015071293 556495691 /nfs/dbraw/zinc/49/56/91/556495691.db2.gz KTCCBUCIMGFZHZ-QFIPXVFZSA-N 1 2 435.524 4.258 50 0 IIAALO O=C(Cc1csc(-c2cccc(Cl)c2)n1)NC[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000030937055 556515319 /nfs/dbraw/zinc/51/53/19/556515319.db2.gz JVGHTEWEXNUOAE-GOSISDBHSA-N 1 2 448.013 4.257 50 0 IIAALO C[C@H](NC(=O)Cn1c2ccccc2nc1-c1cscn1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000015565521 556535302 /nfs/dbraw/zinc/53/53/02/556535302.db2.gz DRVACYPRQYBETL-INIZCTEOSA-N 1 2 428.521 4.223 50 0 IIAALO Cc1cc(NCC[NH+]2CCOCC2)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2n1 ZINC000015670903 556541975 /nfs/dbraw/zinc/54/19/75/556541975.db2.gz BSOARDSIMTWMOF-UHFFFAOYSA-N 1 2 439.869 4.121 50 0 IIAALO Cn1c2ccccc2[nH+]c1CCc1ccc(NC(=O)CCC(=O)N2CCCCCC2)cc1 ZINC000032960867 556571190 /nfs/dbraw/zinc/57/11/90/556571190.db2.gz JTCWOUWZWZJADU-UHFFFAOYSA-N 1 2 432.568 4.480 50 0 IIAALO COc1ccc(C2=C3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3N(c3ccccc3)[NH2+]2)cc1 ZINC000016037121 556577820 /nfs/dbraw/zinc/57/78/20/556577820.db2.gz IPKXEGBMKUGFHF-UNMCSNQZSA-N 1 2 431.879 4.131 50 0 IIAALO CC(C)C[C@@]1(c2ccccc2)NC(=O)N(C[N@H+](C)CCOc2ccc(Cl)cc2)C1=O ZINC000016046883 556580398 /nfs/dbraw/zinc/58/03/98/556580398.db2.gz IBBQZNSIQDMLMX-QHCPKHFHSA-N 1 2 429.948 4.102 50 0 IIAALO CC(C)C[C@@]1(c2ccccc2)NC(=O)N(C[N@@H+](C)CCOc2ccc(Cl)cc2)C1=O ZINC000016046883 556580400 /nfs/dbraw/zinc/58/04/00/556580400.db2.gz IBBQZNSIQDMLMX-QHCPKHFHSA-N 1 2 429.948 4.102 50 0 IIAALO O=c1nc(C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)[nH]c2scc(-c3ccco3)c21 ZINC000058171269 556768331 /nfs/dbraw/zinc/76/83/31/556768331.db2.gz UBYKTDJVHBDIGJ-INIZCTEOSA-N 1 2 435.505 4.353 50 0 IIAALO O=c1nc(C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)[nH]c2scc(-c3ccco3)c21 ZINC000058171269 556768335 /nfs/dbraw/zinc/76/83/35/556768335.db2.gz UBYKTDJVHBDIGJ-INIZCTEOSA-N 1 2 435.505 4.353 50 0 IIAALO Cc1sc2nc(SCc3cccc(C)c3)n(CCC[NH+]3CCOCC3)c(=O)c2c1C ZINC000019639135 556836606 /nfs/dbraw/zinc/83/66/06/556836606.db2.gz ROWBFVUPEJOQHU-UHFFFAOYSA-N 1 2 443.638 4.398 50 0 IIAALO O=C(NCCCc1ccccc1)[C@H]1CCCN(c2[nH]c3ccc(Br)cc3[nH+]2)C1 ZINC000033071282 556851402 /nfs/dbraw/zinc/85/14/02/556851402.db2.gz STWNNWLDISTHAS-KRWDZBQOSA-N 1 2 441.373 4.291 50 0 IIAALO Cc1cccc(CNC(=O)C2CCN(c3[nH]c4ccc(Br)cc4[nH+]3)CC2)c1 ZINC000033071237 556851514 /nfs/dbraw/zinc/85/15/14/556851514.db2.gz DEAGGPJDTZPQEX-UHFFFAOYSA-N 1 2 427.346 4.167 50 0 IIAALO Cc1ccccc1CCNC(=O)[C@@H]1CCCN(c2[nH]c3ccc(Br)cc3[nH+]2)C1 ZINC000033071349 556852025 /nfs/dbraw/zinc/85/20/25/556852025.db2.gz AHYXYOKJIIBBDU-QGZVFWFLSA-N 1 2 441.373 4.209 50 0 IIAALO CCn1c2ccccc2[nH+]c1N1CCN(C(=O)Nc2ccccc2Br)CC1 ZINC000033106438 556858801 /nfs/dbraw/zinc/85/88/01/556858801.db2.gz ZUQHBUVEVXMOBN-UHFFFAOYSA-N 1 2 428.334 4.173 50 0 IIAALO CCC(=O)c1ccc(OC[C@H](O)C[NH+]2CCN(c3cc(Cl)ccc3Cl)CC2)cc1 ZINC000019831811 556927124 /nfs/dbraw/zinc/92/71/24/556927124.db2.gz AOTYMFFYYDAVHA-GOSISDBHSA-N 1 2 437.367 4.148 50 0 IIAALO Cc1nc(N2CCN(c3cccc[nH+]3)CC2)nc2c1C(=O)C[C@H](c1cccc(Cl)c1)C2 ZINC000020102255 556980564 /nfs/dbraw/zinc/98/05/64/556980564.db2.gz JSIQESDJMAHIRA-GOSISDBHSA-N 1 2 433.943 4.073 50 0 IIAALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)Nc4c(C)cc(C)cc4C)CC3)c2c1 ZINC000020213102 556999120 /nfs/dbraw/zinc/99/91/20/556999120.db2.gz DBMCNPPTQXKULO-UHFFFAOYSA-N 1 2 447.579 4.037 50 0 IIAALO Cn1c(C[NH+]2CCN(c3ccccc3NC(=O)c3ccccc3)CC2)nc2ccccc21 ZINC000020428268 557016082 /nfs/dbraw/zinc/01/60/82/557016082.db2.gz YGELGMGBHZHORM-UHFFFAOYSA-N 1 2 425.536 4.148 50 0 IIAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)c1ccccc1 ZINC000048333144 557068023 /nfs/dbraw/zinc/06/80/23/557068023.db2.gz VCJLXYAVRJWYNW-JOCHJYFZSA-N 1 2 431.517 4.439 50 0 IIAALO Cc1cccc(OC2CC[NH+](Cc3c(C(=O)N(C)C)nc4ccc(Cl)cn43)CC2)c1 ZINC000023153503 557069899 /nfs/dbraw/zinc/06/98/99/557069899.db2.gz XHEQSPQETMUYOI-UHFFFAOYSA-N 1 2 426.948 4.041 50 0 IIAALO Cc1cn(-c2ccc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nn2)c[nH+]1 ZINC000049401153 557097085 /nfs/dbraw/zinc/09/70/85/557097085.db2.gz XHCIOUKRZWKSID-UHFFFAOYSA-N 1 2 427.839 4.374 50 0 IIAALO O=C(NC1CC1)[C@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1)c1ccccc1 ZINC000017718325 557111265 /nfs/dbraw/zinc/11/12/65/557111265.db2.gz QBOOZIXPBSANDE-HSZRJFAPSA-N 1 2 447.608 4.365 50 0 IIAALO O=C(c1cc(-c2ccncc2)nc2ccccc21)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000017844472 557125958 /nfs/dbraw/zinc/12/59/58/557125958.db2.gz YOHAUFXGUNJTLP-UHFFFAOYSA-N 1 2 426.495 4.394 50 0 IIAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1cc(-c2ccco2)nc2ccccc21 ZINC000023990287 557130127 /nfs/dbraw/zinc/13/01/27/557130127.db2.gz KYFKBRXHBJZLOQ-UHFFFAOYSA-N 1 2 427.504 4.257 50 0 IIAALO CCOC(=O)C1=C(C[NH2+]C(c2ccccc2)c2ccccc2)NC(=O)N[C@H]1c1cccs1 ZINC000024762076 557164613 /nfs/dbraw/zinc/16/46/13/557164613.db2.gz ODJFWHNUOCECSB-QHCPKHFHSA-N 1 2 447.560 4.298 50 0 IIAALO O=C(Nc1cccc(Cn2cc[nH+]c2)c1)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1 ZINC000025182613 557199130 /nfs/dbraw/zinc/19/91/30/557199130.db2.gz DNXSSOCVWBEZII-UHFFFAOYSA-N 1 2 443.956 4.310 50 0 IIAALO O=C(NCc1cc[nH+]c(N2CCOCC2)c1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000025289886 557202821 /nfs/dbraw/zinc/20/28/21/557202821.db2.gz SYRIEEQHANSFNF-UHFFFAOYSA-N 1 2 431.414 4.127 50 0 IIAALO CCOc1ccc(C[N@@H+]2CCN(Cc3cnc(-c4ccccc4)s3)C[C@@H]2CCO)cc1 ZINC000097259304 557214698 /nfs/dbraw/zinc/21/46/98/557214698.db2.gz ZMNCFUGXZWTEJY-QFIPXVFZSA-N 1 2 437.609 4.278 50 0 IIAALO CCOc1ccc(C[N@H+]2CCN(Cc3cnc(-c4ccccc4)s3)C[C@@H]2CCO)cc1 ZINC000097259304 557214699 /nfs/dbraw/zinc/21/46/99/557214699.db2.gz ZMNCFUGXZWTEJY-QFIPXVFZSA-N 1 2 437.609 4.278 50 0 IIAALO COc1ccc(/N=c2/scc(-c3ccc(Cl)cc3)n2CC[NH+]2CCOCC2)cc1 ZINC000100053474 557238793 /nfs/dbraw/zinc/23/87/93/557238793.db2.gz OBHCONKBQVNJFK-ZNTNEXAZSA-N 1 2 429.973 4.443 50 0 IIAALO CCN1CC[NH+](CCCN(Cc2ccco2)C(=S)Nc2ccc(Cl)c(C)c2)CC1 ZINC000101214569 557265650 /nfs/dbraw/zinc/26/56/50/557265650.db2.gz KPDMFZRLKDIHQL-UHFFFAOYSA-N 1 2 435.037 4.468 50 0 IIAALO Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC[C@H](c2ccccc2Cl)[NH+](C)C)cc1 ZINC000024924431 557334144 /nfs/dbraw/zinc/33/41/44/557334144.db2.gz ZUWZGLSTBNNLOC-LJQANCHMSA-N 1 2 444.004 4.379 50 0 IIAALO CCN1C[C@@H](C[N@H+](C)Cc2nc(=O)c3c(-c4ccccc4)csc3[nH]2)Oc2ccccc21 ZINC000023936608 557387710 /nfs/dbraw/zinc/38/77/10/557387710.db2.gz MZQXTLVMOAASIO-GOSISDBHSA-N 1 2 446.576 4.371 50 0 IIAALO CCN1C[C@@H](C[N@@H+](C)Cc2nc(=O)c3c(-c4ccccc4)csc3[nH]2)Oc2ccccc21 ZINC000023936608 557387712 /nfs/dbraw/zinc/38/77/12/557387712.db2.gz MZQXTLVMOAASIO-GOSISDBHSA-N 1 2 446.576 4.371 50 0 IIAALO CC(C)(CNC(=O)c1c2c(nc3ccccc31)/C(=C\c1ccco1)CC2)[NH+]1CCOCC1 ZINC000040056995 557687004 /nfs/dbraw/zinc/68/70/04/557687004.db2.gz GZWOAUOJSFRANV-VLGSPTGOSA-N 1 2 431.536 4.155 50 0 IIAALO COc1ccccc1[C@H](NC(=O)OC(C)(C)C)c1noc([C@H](c2ccccc2)[NH+](C)C)n1 ZINC000225631385 557754613 /nfs/dbraw/zinc/75/46/13/557754613.db2.gz SIYCBEFRTULGTL-PMACEKPBSA-N 1 2 438.528 4.343 50 0 IIAALO c1ccc(-n2c(COc3cccc4ccccc43)nnc2SCC[NH+]2CCOCC2)cc1 ZINC000000876587 557848135 /nfs/dbraw/zinc/84/81/35/557848135.db2.gz PYQMMTCNRHIXDX-UHFFFAOYSA-N 1 2 446.576 4.424 50 0 IIAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)N1CCC(Cc2ccccc2)CC1 ZINC000000929261 568637868 /nfs/dbraw/zinc/63/78/68/568637868.db2.gz QSHQGGOBXNFVPQ-UHFFFAOYSA-N 1 2 443.576 4.389 50 0 IIAALO Cc1[nH]c2ccc(NC(=O)[C@H](Cc3cn(C)c4ccccc34)NC(=O)OC(C)(C)C)cc2[nH+]1 ZINC000263587718 568760787 /nfs/dbraw/zinc/76/07/87/568760787.db2.gz KMNKKNFXPITHIU-NRFANRHFSA-N 1 2 447.539 4.438 50 0 IIAALO Cc1cc(C)c(S(=O)(=O)Nc2ccc(Nc3cc(N(C)C)[nH+]c(C)n3)cc2)c(C)c1 ZINC000015671322 568803066 /nfs/dbraw/zinc/80/30/66/568803066.db2.gz UEGSEHOTLZOSRV-UHFFFAOYSA-N 1 2 425.558 4.321 50 0 IIAALO O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000015679408 568805129 /nfs/dbraw/zinc/80/51/29/568805129.db2.gz ROAMMSWHLRXSPB-UHFFFAOYSA-N 1 2 445.350 4.220 50 0 IIAALO CCN(CC)S(=O)(=O)c1ccc2oc(SCc3cn4c(cccc4C)[nH+]3)nc2c1 ZINC000006135065 568845008 /nfs/dbraw/zinc/84/50/08/568845008.db2.gz LEECZQNJCUNNDD-UHFFFAOYSA-N 1 2 430.555 4.107 50 0 IIAALO O=S(=O)(Nc1ccccc1-c1cn2c([nH+]1)CCCC2)c1ccccc1Br ZINC000575621062 568883035 /nfs/dbraw/zinc/88/30/35/568883035.db2.gz UYSKUSYRLKDGJJ-UHFFFAOYSA-N 1 2 432.343 4.450 50 0 IIAALO Cc1cccn2cc(CSc3nc4cc(Cl)ccc4c(=O)n3C[C@H]3CCCO3)[nH+]c12 ZINC000013031200 568904376 /nfs/dbraw/zinc/90/43/76/568904376.db2.gz YPAYJUOGNWWURN-QGZVFWFLSA-N 1 2 440.956 4.477 50 0 IIAALO COc1cc(C(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1OCc1ccccc1Cl ZINC000016637903 568927572 /nfs/dbraw/zinc/92/75/72/568927572.db2.gz NEUPQBJDTJKWDV-UHFFFAOYSA-N 1 2 437.927 4.285 50 0 IIAALO Cc1nc(C(C)C)sc1[C@H](C)[N@H+](C)CC(=O)Nc1sc2c(c1C(N)=O)CCCC2 ZINC000089558940 568937446 /nfs/dbraw/zinc/93/74/46/568937446.db2.gz GFAJUOGMUADICC-ZDUSSCGKSA-N 1 2 434.631 4.246 50 0 IIAALO Cc1nc(C(C)C)sc1[C@H](C)[N@@H+](C)CC(=O)Nc1sc2c(c1C(N)=O)CCCC2 ZINC000089558940 568937448 /nfs/dbraw/zinc/93/74/48/568937448.db2.gz GFAJUOGMUADICC-ZDUSSCGKSA-N 1 2 434.631 4.246 50 0 IIAALO O=S(=O)(NCCn1c2ccccc2[nH+]c1CCc1ccccc1)c1cc(F)ccc1F ZINC000064888183 568979434 /nfs/dbraw/zinc/97/94/34/568979434.db2.gz UHRGJBSDWKPIKA-UHFFFAOYSA-N 1 2 441.503 4.078 50 0 IIAALO COc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)C[NH+]1CCN(c2ccccc2F)CC1 ZINC000169681424 568992221 /nfs/dbraw/zinc/99/22/21/568992221.db2.gz OUGCMQAAKXEPBQ-GOSISDBHSA-N 1 2 425.548 4.275 50 0 IIAALO COc1cc(-c2ccno2)ccc1S(=O)(=O)Nc1ccc([NH+]2CCC(C)CC2)cc1 ZINC000064979608 569078223 /nfs/dbraw/zinc/07/82/23/569078223.db2.gz VIZWOHAMNVCSRI-UHFFFAOYSA-N 1 2 427.526 4.387 50 0 IIAALO COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036345082 569080433 /nfs/dbraw/zinc/08/04/33/569080433.db2.gz FUUKFOCHZUYOBX-AREMUKBSSA-N 1 2 425.532 4.431 50 0 IIAALO COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)C[N@H+]2CCc3ccccc3C2)cc1 ZINC000036345082 569080434 /nfs/dbraw/zinc/08/04/34/569080434.db2.gz FUUKFOCHZUYOBX-AREMUKBSSA-N 1 2 425.532 4.431 50 0 IIAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccc(C)cc2)CC1 ZINC000036345562 569080567 /nfs/dbraw/zinc/08/05/67/569080567.db2.gz HBYRZDGRWZUZCD-RUZDIDTESA-N 1 2 447.579 4.256 50 0 IIAALO COc1cc2c(cc1OC)C[N@H+](CC(=O)Nc1ccc3c(c1)OC1(CCCCC1)O3)CC2 ZINC000009882514 569149701 /nfs/dbraw/zinc/14/97/01/569149701.db2.gz NVLHPRHCGWYTPD-UHFFFAOYSA-N 1 2 438.524 4.132 50 0 IIAALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)Nc1ccc3c(c1)OC1(CCCCC1)O3)CC2 ZINC000009882514 569149703 /nfs/dbraw/zinc/14/97/03/569149703.db2.gz NVLHPRHCGWYTPD-UHFFFAOYSA-N 1 2 438.524 4.132 50 0 IIAALO O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013320559 569155086 /nfs/dbraw/zinc/15/50/86/569155086.db2.gz NGRIBWCQOXILJJ-UHFFFAOYSA-N 1 2 441.837 4.437 50 0 IIAALO CC(=O)N(c1nc(C[N@@H+]2CCC[C@@H]2[C@H]2CCCN2C(C)=O)cs1)c1cccc(Cl)c1 ZINC000089930515 569167967 /nfs/dbraw/zinc/16/79/67/569167967.db2.gz KPWUQYDPWJNTPK-NHCUHLMSSA-N 1 2 447.004 4.456 50 0 IIAALO CC(=O)N(c1nc(C[N@H+]2CCC[C@@H]2[C@H]2CCCN2C(C)=O)cs1)c1cccc(Cl)c1 ZINC000089930515 569167969 /nfs/dbraw/zinc/16/79/69/569167969.db2.gz KPWUQYDPWJNTPK-NHCUHLMSSA-N 1 2 447.004 4.456 50 0 IIAALO Cc1nc(N2CCN(C(=O)NC(C)(C)C)CC2)c(Cc2c(F)cccc2Cl)c(C)[nH+]1 ZINC000037398965 569194156 /nfs/dbraw/zinc/19/41/56/569194156.db2.gz NZIYSQBCSVIIQR-UHFFFAOYSA-N 1 2 433.959 4.107 50 0 IIAALO CCOC(=O)c1sc2nc(C[NH+]3CCCCC3)nc(N3CC(C(F)(F)F)C3)c2c1C ZINC000253428405 569267624 /nfs/dbraw/zinc/26/76/24/569267624.db2.gz JQCLRHYKIROELO-UHFFFAOYSA-N 1 2 442.507 4.161 50 0 IIAALO COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C[N@H+]1CC=C(c2ccc(F)cc2)CC1 ZINC000002294482 569268153 /nfs/dbraw/zinc/26/81/53/569268153.db2.gz YECVGZQZAFZQBO-UHFFFAOYSA-N 1 2 441.890 4.475 50 0 IIAALO COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C[N@@H+]1CC=C(c2ccc(F)cc2)CC1 ZINC000002294482 569268154 /nfs/dbraw/zinc/26/81/54/569268154.db2.gz YECVGZQZAFZQBO-UHFFFAOYSA-N 1 2 441.890 4.475 50 0 IIAALO CC[NH+](CC)Cc1nc(C2(NC(=O)COc3cc(C)ccc3C(C)C)CCCC2)no1 ZINC000078699079 569318271 /nfs/dbraw/zinc/31/82/71/569318271.db2.gz LSMBMRIYDYTLGN-UHFFFAOYSA-N 1 2 428.577 4.308 50 0 IIAALO CCn1c2ccccc2c2sc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2c1=O ZINC000020286305 569359213 /nfs/dbraw/zinc/35/92/13/569359213.db2.gz FYQWRITXJJSYOP-UHFFFAOYSA-N 1 2 431.561 4.194 50 0 IIAALO COc1cccc(NC(=O)C2CCN(c3cc(-n4ccc5ccccc54)nc[nH+]3)CC2)c1 ZINC000096124033 569385405 /nfs/dbraw/zinc/38/54/05/569385405.db2.gz UHJHIOYBQFOPHT-UHFFFAOYSA-N 1 2 427.508 4.284 50 0 IIAALO Cc1ccc(F)c([C@@H](CC(=O)NCC[NH+]2CCOCC2)c2c[nH]c3ccc(Cl)cc32)c1 ZINC000096290553 569390868 /nfs/dbraw/zinc/39/08/68/569390868.db2.gz UIQCNNUTILFNTB-GOSISDBHSA-N 1 2 443.950 4.239 50 0 IIAALO CCNC(=O)N1CCN(c2nc([C@@H](C)CC)[nH+]c(CC)c2Cc2ccc(F)cc2)CC1 ZINC000096316779 569392839 /nfs/dbraw/zinc/39/28/39/569392839.db2.gz NTSIPWVSEGRZRI-KRWDZBQOSA-N 1 2 427.568 4.134 50 0 IIAALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)C3CC3)CC2)c1Cc1c(F)cccc1Cl ZINC000096317352 569393292 /nfs/dbraw/zinc/39/32/92/569393292.db2.gz HCDWUJYFCXCMSS-UHFFFAOYSA-N 1 2 428.939 4.104 50 0 IIAALO O=c1cc(C[NH+]2CCN(c3ccc(F)cc3)CC2)occ1OCc1ccc(Cl)cc1 ZINC000056949963 569428509 /nfs/dbraw/zinc/42/85/09/569428509.db2.gz UXKJHBXLSKDNHA-UHFFFAOYSA-N 1 2 428.891 4.334 50 0 IIAALO CCN1C[C@@H](C[N@H+](C)Cc2nc(=O)c3cc(-c4ccccc4)sc3[nH]2)Oc2ccccc21 ZINC000057531679 569439508 /nfs/dbraw/zinc/43/95/08/569439508.db2.gz ATWCDQKALOSNDA-GOSISDBHSA-N 1 2 446.576 4.371 50 0 IIAALO CCN1C[C@@H](C[N@@H+](C)Cc2nc(=O)c3cc(-c4ccccc4)sc3[nH]2)Oc2ccccc21 ZINC000057531679 569439509 /nfs/dbraw/zinc/43/95/09/569439509.db2.gz ATWCDQKALOSNDA-GOSISDBHSA-N 1 2 446.576 4.371 50 0 IIAALO COc1ccccc1[C@@H](NC(=O)c1ccc(Sc2ccccn2)cc1)c1[nH+]ccn1C ZINC000058138520 569448428 /nfs/dbraw/zinc/44/84/28/569448428.db2.gz MMCJJPKBCAAAIP-JOCHJYFZSA-N 1 2 430.533 4.494 50 0 IIAALO Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(C[N@@H+]3CCC[C@H](C(F)(F)F)C3)C2=O)cc1C ZINC000058166140 569449441 /nfs/dbraw/zinc/44/94/41/569449441.db2.gz AKBHKLSVSJASLF-NZQKXSOJSA-N 1 2 445.485 4.331 50 0 IIAALO Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(C[N@H+]3CCC[C@H](C(F)(F)F)C3)C2=O)cc1C ZINC000058166140 569449442 /nfs/dbraw/zinc/44/94/42/569449442.db2.gz AKBHKLSVSJASLF-NZQKXSOJSA-N 1 2 445.485 4.331 50 0 IIAALO CC[C@@H](c1nnc(SCC(=O)N2CCc3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000003548798 569453744 /nfs/dbraw/zinc/45/37/44/569453744.db2.gz NSEZQGMZANYBEN-FQEVSTJZSA-N 1 2 435.597 4.021 50 0 IIAALO O=C1C[C@@H]([NH+]2CCCCCCC2)C(=O)N1c1ccc(Br)cc1Br ZINC000008425012 569464153 /nfs/dbraw/zinc/46/41/53/569464153.db2.gz ZMRCFTDVICEOQN-OAHLLOKOSA-N 1 2 444.167 4.110 50 0 IIAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)Nc1ccc(F)cc1 ZINC000008766761 569474882 /nfs/dbraw/zinc/47/48/82/569474882.db2.gz SDAQSDOVULMKFE-UHFFFAOYSA-N 1 2 439.560 4.182 50 0 IIAALO Cn1cc[nH+]c1[C@H](NC(=O)[C@@H]1CCCN(c2ncccc2Cl)C1)c1ccc(Cl)cc1 ZINC000040134964 569490648 /nfs/dbraw/zinc/49/06/48/569490648.db2.gz AOQXQNFAISADLY-VQIMIIECSA-N 1 2 444.366 4.244 50 0 IIAALO CCc1ccc([C@@H](C)NC(=O)C[N@@H+]2CCc3ccccc3[C@H]2C(=O)N2CCCCC2)cc1 ZINC000245237919 569500489 /nfs/dbraw/zinc/50/04/89/569500489.db2.gz IZVOXPAMEXVSDV-IBVKSMDESA-N 1 2 433.596 4.038 50 0 IIAALO CCc1ccc([C@@H](C)NC(=O)C[N@H+]2CCc3ccccc3[C@H]2C(=O)N2CCCCC2)cc1 ZINC000245237919 569500490 /nfs/dbraw/zinc/50/04/90/569500490.db2.gz IZVOXPAMEXVSDV-IBVKSMDESA-N 1 2 433.596 4.038 50 0 IIAALO C[C@H](NC(=O)COc1ccc(C(=O)c2ccccc2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009378127 569527605 /nfs/dbraw/zinc/52/76/05/569527605.db2.gz GFXUONNVWVQSEY-IBGZPJMESA-N 1 2 425.488 4.360 50 0 IIAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)Nc1cccc(Br)c1 ZINC000009478282 569539319 /nfs/dbraw/zinc/53/93/19/569539319.db2.gz PTJVKSDAQDNNBY-UHFFFAOYSA-N 1 2 440.326 4.309 50 0 IIAALO C[C@@H](O)CNc1[nH+]c2ccccc2n1CC(=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000009493878 569540821 /nfs/dbraw/zinc/54/08/21/569540821.db2.gz ZVLRVKKSKJGSQC-GOSISDBHSA-N 1 2 430.508 4.047 50 0 IIAALO CC[C@H](c1nnc(SCC(=O)N2c3ccccc3C[C@@H]2C)n1Cc1ccccc1)[NH+](C)C ZINC000009516333 569543424 /nfs/dbraw/zinc/54/34/24/569543424.db2.gz BVVQLMXEZOOZSM-GHTZIAJQSA-N 1 2 449.624 4.409 50 0 IIAALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)NCc2ccccc2Cl)c(C)c1 ZINC000009517772 569543803 /nfs/dbraw/zinc/54/38/03/569543803.db2.gz GZORLDOIAPZEEC-UHFFFAOYSA-N 1 2 437.956 4.494 50 0 IIAALO CC(=O)c1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(C)cc2C)cc1 ZINC000009517756 569543813 /nfs/dbraw/zinc/54/38/13/569543813.db2.gz MDUVPTSLXVQGNJ-UHFFFAOYSA-N 1 2 431.521 4.366 50 0 IIAALO CCNc1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3cc(OC)c(C)cc3C)cc2)n1 ZINC000009572471 569547792 /nfs/dbraw/zinc/54/77/92/569547792.db2.gz FRTDMOVLOSUCGL-UHFFFAOYSA-N 1 2 441.557 4.387 50 0 IIAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)n1 ZINC000009572545 569547863 /nfs/dbraw/zinc/54/78/63/569547863.db2.gz IQGLBFHIKUNJST-UHFFFAOYSA-N 1 2 429.521 4.315 50 0 IIAALO Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)[nH+]1 ZINC000009573345 569547924 /nfs/dbraw/zinc/54/79/24/569547924.db2.gz DHMSHFDXUSWNBF-UHFFFAOYSA-N 1 2 441.491 4.488 50 0 IIAALO COc1cccc([C@H]2C(C(=O)N3CCCCC3)=C(C)Nc3[nH+]c4ccccc4n32)c1OC ZINC000009673683 569558977 /nfs/dbraw/zinc/55/89/77/569558977.db2.gz VVCKICAFBJOBRP-QFIPXVFZSA-N 1 2 432.524 4.355 50 0 IIAALO COC[C@@H](C)n1c(C)cc(C(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)c1C ZINC000009725550 569563820 /nfs/dbraw/zinc/56/38/20/569563820.db2.gz XNHICYNRXPRAEL-MRXNPFEDSA-N 1 2 435.553 4.416 50 0 IIAALO C[C@H](c1nnc(SCC(=O)NCCC2=CCCCC2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009952472 569574577 /nfs/dbraw/zinc/57/45/77/569574577.db2.gz NAFBDXVMGKABCY-MRXNPFEDSA-N 1 2 431.581 4.128 50 0 IIAALO CC[N@H+](CC(=O)NCc1cccs1)CC(=O)N[C@@H](C)c1ccc(-c2ccccc2)cc1 ZINC000010137886 569578095 /nfs/dbraw/zinc/57/80/95/569578095.db2.gz AMUKXEATBSNQAW-IBGZPJMESA-N 1 2 435.593 4.231 50 0 IIAALO CC[N@@H+](CC(=O)NCc1cccs1)CC(=O)N[C@@H](C)c1ccc(-c2ccccc2)cc1 ZINC000010137886 569578096 /nfs/dbraw/zinc/57/80/96/569578096.db2.gz AMUKXEATBSNQAW-IBGZPJMESA-N 1 2 435.593 4.231 50 0 IIAALO COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(N3CC[C@H]4CCC[N@@H+]4C3)n2)cc1 ZINC000008456332 132282278 /nfs/dbraw/zinc/28/22/78/132282278.db2.gz FQXPNWQBKLIHOQ-LJQANCHMSA-N 1 2 447.543 4.008 50 0 IIAALO COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(N3CC[C@H]4CCC[N@H+]4C3)n2)cc1 ZINC000008456332 132282280 /nfs/dbraw/zinc/28/22/80/132282280.db2.gz FQXPNWQBKLIHOQ-LJQANCHMSA-N 1 2 447.543 4.008 50 0 IIAALO CCOC(=O)c1sc2ncnc(N3CC[NH+](Cc4c(F)cccc4Cl)CC3)c2c1C ZINC000014199456 132356715 /nfs/dbraw/zinc/35/67/15/132356715.db2.gz YYHYZJFNJCVCRB-UHFFFAOYSA-N 1 2 448.951 4.291 50 0 IIAALO CC1CC[NH+](Cc2csc(NC(=O)CCN3C(=S)N=NC3c3cccs3)n2)CC1 ZINC000022291955 521026443 /nfs/dbraw/zinc/02/64/43/521026443.db2.gz XDMPODJRMUFTCV-UHFFFAOYSA-N 1 2 448.643 4.013 50 0 IIAALO CCc1ccccc1NC(=O)C[N@H+](C)C[C@@H](O)COc1ccc(Oc2ccccc2)cc1 ZINC000012820992 521864460 /nfs/dbraw/zinc/86/44/60/521864460.db2.gz YICTUKOOYXVNGK-OAQYLSRUSA-N 1 2 434.536 4.352 50 0 IIAALO CCc1ccccc1NC(=O)C[N@@H+](C)C[C@@H](O)COc1ccc(Oc2ccccc2)cc1 ZINC000012820992 521864473 /nfs/dbraw/zinc/86/44/73/521864473.db2.gz YICTUKOOYXVNGK-OAQYLSRUSA-N 1 2 434.536 4.352 50 0 IIAALO COc1cc(-c2nnc(SCc3cn4cc(Cl)ccc4[nH+]3)o2)cc(OC)c1OC ZINC000009661786 521911462 /nfs/dbraw/zinc/91/14/62/521911462.db2.gz ZLMVPGDQHDHQRM-UHFFFAOYSA-N 1 2 432.889 4.356 50 0 IIAALO COC(=O)c1sc2[nH]c(C(Cl)=Cc3ccc(-n4cc[nH+]c4)cc3)nc(=O)c2c1C ZINC000012507605 522433125 /nfs/dbraw/zinc/43/31/25/522433125.db2.gz ZFDDAAOOJVARRX-ZROIWOOFSA-N 1 2 426.885 4.002 50 0 IIAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccccc1)[NH+]1CCN(c3ccccc3F)CC1)S2 ZINC000022854810 522537820 /nfs/dbraw/zinc/53/78/20/522537820.db2.gz AJWUSKQWFGXFGI-FQEVSTJZSA-N 1 2 437.544 4.110 50 0 IIAALO COc1cc(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccs2)cc(OC)c1OC ZINC000012870832 522662512 /nfs/dbraw/zinc/66/25/12/522662512.db2.gz XWZGARLMZRAKFV-NRFANRHFSA-N 1 2 444.578 4.422 50 0 IIAALO COc1cc(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccs2)cc(OC)c1OC ZINC000012870832 522662518 /nfs/dbraw/zinc/66/25/18/522662518.db2.gz XWZGARLMZRAKFV-NRFANRHFSA-N 1 2 444.578 4.422 50 0 IIAALO COCCN(Cc1[nH+]ccn1Cc1c(F)cccc1Cl)C(=O)CCc1ccccc1 ZINC000035973252 523776851 /nfs/dbraw/zinc/77/68/51/523776851.db2.gz IQRWCIKMTDBLQP-UHFFFAOYSA-N 1 2 429.923 4.332 50 0 IIAALO COc1ccc(C[NH+]2CCN(Cc3c(-c4ccccc4)nc4ccccn43)CC2)cc1OC ZINC000022786817 524032008 /nfs/dbraw/zinc/03/20/08/524032008.db2.gz JDIHDJHMOGUEAG-UHFFFAOYSA-N 1 2 442.563 4.336 50 0 IIAALO Cc1cccc(-n2c(=S)n(C[N@@H+]3CCC[C@H]3c3cccs3)nc2N2CCOCC2)c1 ZINC000012552212 524138808 /nfs/dbraw/zinc/13/88/08/524138808.db2.gz ANPCCCOLPQRKHV-IBGZPJMESA-N 1 2 441.626 4.404 50 0 IIAALO Cc1cccc(-n2c(=S)n(C[N@H+]3CCC[C@H]3c3cccs3)nc2N2CCOCC2)c1 ZINC000012552212 524138821 /nfs/dbraw/zinc/13/88/21/524138821.db2.gz ANPCCCOLPQRKHV-IBGZPJMESA-N 1 2 441.626 4.404 50 0 IIAALO COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)C[N@H+](C)Cc2cccnc2)c1 ZINC000012201892 524187751 /nfs/dbraw/zinc/18/77/51/524187751.db2.gz SDONTLGGPJNHBJ-MHZLTWQESA-N 1 2 440.547 4.178 50 0 IIAALO COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)C[N@@H+](C)Cc2cccnc2)c1 ZINC000012201892 524187758 /nfs/dbraw/zinc/18/77/58/524187758.db2.gz SDONTLGGPJNHBJ-MHZLTWQESA-N 1 2 440.547 4.178 50 0 IIAALO C[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)[NH+]1CCC(C(=O)NCc2ccccc2)CC1 ZINC000012820820 524245942 /nfs/dbraw/zinc/24/59/42/524245942.db2.gz UNQPSXGADGDPBL-HNNXBMFYSA-N 1 2 434.367 4.349 50 0 IIAALO COc1ccccc1C(=O)N[C@@H](C)[C@@H](c1cccs1)[NH+]1CCN(Cc2ccccc2)CC1 ZINC000022784931 524352985 /nfs/dbraw/zinc/35/29/85/524352985.db2.gz NFSDPKKDKLLNMX-CPJSRVTESA-N 1 2 449.620 4.434 50 0 IIAALO COc1ccccc1C[NH+]1CCN(C(=O)c2oc3ccccc3c2NC(=O)CC(C)C)CC1 ZINC000020900486 524452863 /nfs/dbraw/zinc/45/28/63/524452863.db2.gz SUTXOMYBWYDQND-UHFFFAOYSA-N 1 2 449.551 4.384 50 0 IIAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3ccc(C4SCCS4)cc3)CC2)c1 ZINC000024664378 524828221 /nfs/dbraw/zinc/82/82/21/524828221.db2.gz IQQITBRNOQIARV-UHFFFAOYSA-N 1 2 444.622 4.140 50 0 IIAALO Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](Cc3nc4ccccc4n3C)CC2)cc1 ZINC000020622262 525064528 /nfs/dbraw/zinc/06/45/28/525064528.db2.gz IEUHOAPJVJBLKB-UHFFFAOYSA-N 1 2 439.563 4.456 50 0 IIAALO C[C@H]1S[C@@]2(c3ccccc3N(C[NH+]3CCCCC3)C2=O)N(c2cccc(Cl)c2)C1=O ZINC000012416923 525076502 /nfs/dbraw/zinc/07/65/02/525076502.db2.gz FWCUDIPRIOFEOS-WAIKUNEKSA-N 1 2 441.984 4.451 50 0 IIAALO C[C@H](NC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000012383189 525275722 /nfs/dbraw/zinc/27/57/22/525275722.db2.gz WRNFMPHOCUMKHB-GXSYWRQXSA-N 1 2 441.641 4.012 50 0 IIAALO COc1ccc([C@H](NC(=O)C2C[C@H]3CC[C@@H](C2)C32SCCS2)c2[nH+]ccn2C)cc1 ZINC000012541439 525366331 /nfs/dbraw/zinc/36/63/31/525366331.db2.gz WZODYLBFZBDZRD-DLZDZTESSA-N 1 2 443.638 4.247 50 0 IIAALO COc1ccc([C@H](NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c2[nH+]ccn2C)cc1 ZINC000012550353 525368940 /nfs/dbraw/zinc/36/89/40/525368940.db2.gz XTQGASYNHVCZSN-YJYMSZOUSA-N 1 2 434.323 4.409 50 0 IIAALO Cc1cc(S(=O)(=O)NC[C@@H](c2cccs2)[N@@H+]2CCc3ccccc3C2)ccc1F ZINC000022907981 525408125 /nfs/dbraw/zinc/40/81/25/525408125.db2.gz FWSXBAREFOGVIV-NRFANRHFSA-N 1 2 430.570 4.274 50 0 IIAALO Cc1cc(S(=O)(=O)NC[C@@H](c2cccs2)[N@H+]2CCc3ccccc3C2)ccc1F ZINC000022907981 525408139 /nfs/dbraw/zinc/40/81/39/525408139.db2.gz FWSXBAREFOGVIV-NRFANRHFSA-N 1 2 430.570 4.274 50 0 IIAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@@H](c2ccc(Cl)cc2)C[N@@H+]1C ZINC000035488865 525594403 /nfs/dbraw/zinc/59/44/03/525594403.db2.gz MQDRWEFRQBWUBJ-OPJGWUQDSA-N 1 2 447.922 4.119 50 0 IIAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@@H](c2ccc(Cl)cc2)C[N@H+]1C ZINC000035488865 525594412 /nfs/dbraw/zinc/59/44/12/525594412.db2.gz MQDRWEFRQBWUBJ-OPJGWUQDSA-N 1 2 447.922 4.119 50 0 IIAALO Cc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(NCCCn3cc[nH+]c3)o2)cc1 ZINC000012419301 525817518 /nfs/dbraw/zinc/81/75/18/525817518.db2.gz PLMMELAADNLPRA-UHFFFAOYSA-N 1 2 436.537 4.490 50 0 IIAALO Cc1ccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(NCCCn3cc[nH+]c3)o2)cc1 ZINC000012419299 525818727 /nfs/dbraw/zinc/81/87/27/525818727.db2.gz RZHKZEGDWOSKSL-UHFFFAOYSA-N 1 2 440.500 4.321 50 0 IIAALO Cc1ccc2c(C[NH+]3CCN(C(=O)CC45CC6CC(CC(C6)C4)C5)CC3)cc(=O)oc2c1 ZINC000020869457 526130682 /nfs/dbraw/zinc/13/06/82/526130682.db2.gz HDETUAIGWKFFGG-UHFFFAOYSA-N 1 2 434.580 4.352 50 0 IIAALO O[C@H](CCc1ccccc1)c1ccc2c(c1)C[N@@H+](Cc1cccn1-c1ncccn1)CCO2 ZINC000012281011 526270704 /nfs/dbraw/zinc/27/07/04/526270704.db2.gz NCSZNABBEXCEJX-RUZDIDTESA-N 1 2 440.547 4.328 50 0 IIAALO O[C@H](CCc1ccccc1)c1ccc2c(c1)C[N@H+](Cc1cccn1-c1ncccn1)CCO2 ZINC000012281011 526270710 /nfs/dbraw/zinc/27/07/10/526270710.db2.gz NCSZNABBEXCEJX-RUZDIDTESA-N 1 2 440.547 4.328 50 0 IIAALO O=C(NCC[NH+]1CCOCC1)c1cc(Sc2cccc(Cl)c2)nc2ccccc21 ZINC000020724428 526318482 /nfs/dbraw/zinc/31/84/82/526318482.db2.gz TYDNZMYUKHTSOC-UHFFFAOYSA-N 1 2 427.957 4.101 50 0 IIAALO O=C(CCc1ccc(-c2ccccc2F)o1)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000012825723 526584600 /nfs/dbraw/zinc/58/46/00/526584600.db2.gz JZFIAXCOWNDCCL-UHFFFAOYSA-N 1 2 449.526 4.238 50 0 IIAALO O=C(NCc1cccnc1)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021158842 526766602 /nfs/dbraw/zinc/76/66/02/526766602.db2.gz YDYAGVRGERGDHH-UHFFFAOYSA-N 1 2 443.526 4.152 50 0 IIAALO O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)N[C@H](c1cccs1)c1ccc(F)cc1 ZINC000022797354 526767908 /nfs/dbraw/zinc/76/79/08/526767908.db2.gz DURQSMNCDCFVFW-SVNLLAJMSA-N 1 2 449.595 4.424 50 0 IIAALO Cc1nc(-n2cccn2)cc(Nc2ccc(NC(=O)c3ccc(Br)o3)cc2)[nH+]1 ZINC000035597362 527003651 /nfs/dbraw/zinc/00/36/51/527003651.db2.gz ZBCZCRBKVBFLKN-UHFFFAOYSA-N 1 2 439.273 4.322 50 0 IIAALO Cc1nc(Nc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)cc(N2CCCC2)[nH+]1 ZINC000021794829 527005398 /nfs/dbraw/zinc/00/53/98/527005398.db2.gz CWVUWADTJTWCFF-UHFFFAOYSA-N 1 2 427.505 4.069 50 0 IIAALO O=C(CS[C@H]1CCc2ccccc2NC1=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000020713872 527031453 /nfs/dbraw/zinc/03/14/53/527031453.db2.gz ANXOIGNPEGGEMM-CJHOVAGGSA-N 1 2 435.593 4.180 50 0 IIAALO Cc1nc2n(n1)C(=O)C([C@@H](c1cccc(C)c1)[NH+]1CCN(c3ccc(F)cc3)CC1)S2 ZINC000022627234 527205107 /nfs/dbraw/zinc/20/51/07/527205107.db2.gz CMWQAJQGESCECM-HXUWFJFHSA-N 1 2 437.544 4.164 50 0 IIAALO Cc1nc2n(n1)C(=O)C([C@@H](c1cccc(C)c1)[NH+]1CCN(c3ccccc3F)CC1)S2 ZINC000022627169 527205707 /nfs/dbraw/zinc/20/57/07/527205707.db2.gz HSXWXYCWHNWTTD-HXUWFJFHSA-N 1 2 437.544 4.164 50 0 IIAALO O=S(=O)(NC[C@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1)c1ccc(Cl)cc1 ZINC000022767466 527227167 /nfs/dbraw/zinc/22/71/67/527227167.db2.gz CTDRRJZTYAFJLT-OAQYLSRUSA-N 1 2 432.998 4.479 50 0 IIAALO O=S(=O)(NC[C@H](c1ccsc1)[N@H+]1CCc2ccccc2C1)c1ccc(Cl)cc1 ZINC000022767466 527227168 /nfs/dbraw/zinc/22/71/68/527227168.db2.gz CTDRRJZTYAFJLT-OAQYLSRUSA-N 1 2 432.998 4.479 50 0 IIAALO O=c1cc(C[NH+]2CCN(Cc3nc4ccccc4s3)CC2)c2cc3c(cc2o1)CCC3 ZINC000022917528 527478800 /nfs/dbraw/zinc/47/88/00/527478800.db2.gz QOYCNAVQWUCWIV-UHFFFAOYSA-N 1 2 431.561 4.209 50 0 IIAALO O=S(=O)(c1nc(-c2ccc(F)cc2)oc1NCCCn1cc[nH+]c1)c1ccc(F)cc1 ZINC000002710494 555801093 /nfs/dbraw/zinc/80/10/93/555801093.db2.gz NBQAPHGHYZDODG-UHFFFAOYSA-N 1 2 444.463 4.151 50 0 IIAALO Cc1csc2nc(C[N@H+](C)Cc3c(C)nn(Cc4ccccc4Cl)c3C)cc(=O)n12 ZINC000032543416 556283369 /nfs/dbraw/zinc/28/33/69/556283369.db2.gz HNTSDHBWBPWHLL-UHFFFAOYSA-N 1 2 441.988 4.211 50 0 IIAALO Cc1csc2nc(C[N@@H+](C)Cc3c(C)nn(Cc4ccccc4Cl)c3C)cc(=O)n12 ZINC000032543416 556283371 /nfs/dbraw/zinc/28/33/71/556283371.db2.gz HNTSDHBWBPWHLL-UHFFFAOYSA-N 1 2 441.988 4.211 50 0 IIAALO COc1cc(C)c(C[NH+]2CCN([C@@H](C)c3nnc(-c4ccc(F)cc4)o3)CC2)cc1OC ZINC000022925564 556348024 /nfs/dbraw/zinc/34/80/24/556348024.db2.gz FZIZGLYONPZGBE-KRWDZBQOSA-N 1 2 440.519 4.080 50 0 IIAALO Cc1ccccc1CSc1nnc(C[N@@H+](C)Cc2ccc(O)cc2)n1C[C@@H]1CCCO1 ZINC000012039288 556390437 /nfs/dbraw/zinc/39/04/37/556390437.db2.gz JHZWZGKPQMJKJQ-QFIPXVFZSA-N 1 2 438.597 4.395 50 0 IIAALO Cc1ccccc1CSc1nnc(C[N@H+](C)Cc2ccc(O)cc2)n1C[C@@H]1CCCO1 ZINC000012039288 556390440 /nfs/dbraw/zinc/39/04/40/556390440.db2.gz JHZWZGKPQMJKJQ-QFIPXVFZSA-N 1 2 438.597 4.395 50 0 IIAALO CC1CC[NH+](Cc2csc(NC(=O)c3cccc(I)c3)n2)CC1 ZINC000012974097 556419916 /nfs/dbraw/zinc/41/99/16/556419916.db2.gz YCRFKVAGQGQIEU-UHFFFAOYSA-N 1 2 441.338 4.232 50 0 IIAALO O=C(NCc1ccccc1Cn1cc[nH+]c1)c1cn(-c2ccccc2)nc1-c1cccnc1 ZINC000032859995 556446481 /nfs/dbraw/zinc/44/64/81/556446481.db2.gz MMXQNVXGRBEYFC-UHFFFAOYSA-N 1 2 434.503 4.109 50 0 IIAALO Cc1ccc(C[N@@H+](C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)s1 ZINC000014999600 556479372 /nfs/dbraw/zinc/47/93/72/556479372.db2.gz PEDJHYDZFBYJCM-GOSISDBHSA-N 1 2 429.615 4.146 50 0 IIAALO Cc1ccc(C[N@H+](C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)s1 ZINC000014999600 556479376 /nfs/dbraw/zinc/47/93/76/556479376.db2.gz PEDJHYDZFBYJCM-GOSISDBHSA-N 1 2 429.615 4.146 50 0 IIAALO COc1ccc(-c2nc(C)c(C(=O)N3CC[N@H+](C)C[C@@H]3c3ccccc3)s2)cc1OC ZINC000030030144 556489946 /nfs/dbraw/zinc/48/99/46/556489946.db2.gz LQVFXIPXRIWTBF-LJQANCHMSA-N 1 2 437.565 4.265 50 0 IIAALO COc1ccc(-c2nc(C)c(C(=O)N3CC[N@@H+](C)C[C@@H]3c3ccccc3)s2)cc1OC ZINC000030030144 556489949 /nfs/dbraw/zinc/48/99/49/556489949.db2.gz LQVFXIPXRIWTBF-LJQANCHMSA-N 1 2 437.565 4.265 50 0 IIAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2ccc(Cl)cc2)C[N@@H+]1C ZINC000013627209 556537680 /nfs/dbraw/zinc/53/76/80/556537680.db2.gz MQDRWEFRQBWUBJ-RZTXVSJASA-N 1 2 447.922 4.119 50 0 IIAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2ccc(Cl)cc2)C[N@H+]1C ZINC000013627209 556537682 /nfs/dbraw/zinc/53/76/82/556537682.db2.gz MQDRWEFRQBWUBJ-RZTXVSJASA-N 1 2 447.922 4.119 50 0 IIAALO Cc1nn(-c2ccccc2)c(C)c1CNC(=O)[C@@H](c1cc(Br)cs1)[NH+](C)C ZINC000072306899 556560552 /nfs/dbraw/zinc/56/05/52/556560552.db2.gz JQDJYDFZNNMKAD-LJQANCHMSA-N 1 2 447.402 4.232 50 0 IIAALO O=C(Nc1ccc(C2=CSC3=[NH+]CCCN23)cc1)c1ccc(S(=O)(=O)C(F)F)cc1 ZINC000032908026 556563879 /nfs/dbraw/zinc/56/38/79/556563879.db2.gz BLEZOHAXFONSJV-UHFFFAOYSA-N 1 2 449.504 4.042 50 0 IIAALO CCc1ccc(-c2csc(NC(=O)[C@@H](c3ccccc3)[NH+]3CCC(C(N)=O)CC3)n2)cc1 ZINC000072309026 556569439 /nfs/dbraw/zinc/56/94/39/556569439.db2.gz ABTGBVGATKXGDL-JOCHJYFZSA-N 1 2 448.592 4.250 50 0 IIAALO O=C(C[NH+]1CCCC1)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 ZINC000015987974 556571475 /nfs/dbraw/zinc/57/14/75/556571475.db2.gz ACOUNODSTXBBNZ-UHFFFAOYSA-N 1 2 448.386 4.286 50 0 IIAALO C[C@@H](c1ccc([S@@](C)=O)cc1)[N@H+](C)CC(=O)Nc1cc(C2CC2)nn1-c1ccccc1 ZINC000072311059 556577296 /nfs/dbraw/zinc/57/72/96/556577296.db2.gz SBCGDCXMJAULFO-MYGHRHJXSA-N 1 2 436.581 4.119 50 0 IIAALO C[C@@H](c1ccc([S@@](C)=O)cc1)[N@@H+](C)CC(=O)Nc1cc(C2CC2)nn1-c1ccccc1 ZINC000072311059 556577300 /nfs/dbraw/zinc/57/73/00/556577300.db2.gz SBCGDCXMJAULFO-MYGHRHJXSA-N 1 2 436.581 4.119 50 0 IIAALO Cc1ccc(Nc2nc(N)nc(C[N@@H+]3CCC[C@@H]3c3ccc4c(c3)OCCCO4)n2)cc1 ZINC000016097474 556582764 /nfs/dbraw/zinc/58/27/64/556582764.db2.gz IDJYUEOAKFWZOU-LJQANCHMSA-N 1 2 432.528 4.004 50 0 IIAALO Cc1ccc(Nc2nc(N)nc(C[N@H+]3CCC[C@@H]3c3ccc4c(c3)OCCCO4)n2)cc1 ZINC000016097474 556582765 /nfs/dbraw/zinc/58/27/65/556582765.db2.gz IDJYUEOAKFWZOU-LJQANCHMSA-N 1 2 432.528 4.004 50 0 IIAALO C[C@H]1CCCN(C(=O)C2CC[NH+](Cn3nc(Nc4ccccc4F)sc3=S)CC2)C1 ZINC000032926858 556655721 /nfs/dbraw/zinc/65/57/21/556655721.db2.gz YHUGIEDTSNSUKI-HNNXBMFYSA-N 1 2 449.621 4.485 50 0 IIAALO CC[N@H+](CCS(=O)(=O)c1ccc(Br)cc1)[C@@H](C)c1cccc(OC)c1 ZINC000032927250 556656041 /nfs/dbraw/zinc/65/60/41/556656041.db2.gz IUGUHKOOPLNGNY-HNNXBMFYSA-N 1 2 426.376 4.315 50 0 IIAALO CC[N@@H+](CCS(=O)(=O)c1ccc(Br)cc1)[C@@H](C)c1cccc(OC)c1 ZINC000032927250 556656044 /nfs/dbraw/zinc/65/60/44/556656044.db2.gz IUGUHKOOPLNGNY-HNNXBMFYSA-N 1 2 426.376 4.315 50 0 IIAALO C[C@H](c1nnc(S[C@@H](C)C(=O)N2[C@H](C)CCC[C@@H]2C)n1-c1ccc(F)cc1)[NH+](C)C ZINC000248107630 556662997 /nfs/dbraw/zinc/66/29/97/556662997.db2.gz IZPYYROFDDAJGI-TWMKSMIVSA-N 1 2 433.597 4.299 50 0 IIAALO C[N@@H+]1CCN(C(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)C[C@H]1c1ccccc1 ZINC000019225619 556717000 /nfs/dbraw/zinc/71/70/00/556717000.db2.gz UCCIVEZKDLIGBH-NRFANRHFSA-N 1 2 445.441 4.401 50 0 IIAALO C[N@H+]1CCN(C(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)C[C@H]1c1ccccc1 ZINC000019225619 556717002 /nfs/dbraw/zinc/71/70/02/556717002.db2.gz UCCIVEZKDLIGBH-NRFANRHFSA-N 1 2 445.441 4.401 50 0 IIAALO Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCc1ccc(N2CCO[C@@H](C)C2)[nH+]c1 ZINC000058952729 556793332 /nfs/dbraw/zinc/79/33/32/556793332.db2.gz VNQJKDBQNODSFB-AWEZNQCLSA-N 1 2 442.972 4.322 50 0 IIAALO Cc1ccc(CNC(=O)c2ccc3cc[nH+]c(N4CCN(c5ccccc5)CC4)c3c2)o1 ZINC000064667906 556826495 /nfs/dbraw/zinc/82/64/95/556826495.db2.gz NQYQHPRAKSTFNC-UHFFFAOYSA-N 1 2 426.520 4.393 50 0 IIAALO O=C(CCc1ccccc1)N(CCC[NH+]1CCOCC1)c1nc2ccc(F)cc2s1 ZINC000022997720 556838662 /nfs/dbraw/zinc/83/86/62/556838662.db2.gz DORYWDDABSENPX-UHFFFAOYSA-N 1 2 427.545 4.124 50 0 IIAALO COc1cccc2c(C)cc(-c3cc4c(c(OC)c3)OCCN(Cc3[nH]cc[nH+]3)C4)nc12 ZINC000067772718 556846574 /nfs/dbraw/zinc/84/65/74/556846574.db2.gz BEMMCEMZLCKZTJ-UHFFFAOYSA-N 1 2 430.508 4.345 50 0 IIAALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)CSCc3ccc(F)cc3)cc12 ZINC000033084534 556854833 /nfs/dbraw/zinc/85/48/33/556854833.db2.gz NJEJVVGFWSVXRJ-UHFFFAOYSA-N 1 2 425.529 4.391 50 0 IIAALO O=C(NCc1ccccc1)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106584 556859246 /nfs/dbraw/zinc/85/92/46/556859246.db2.gz POXKTOWAGGPYIW-UHFFFAOYSA-N 1 2 425.536 4.116 50 0 IIAALO COc1ccc(C[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)cc1OCc1ccccc1 ZINC000019790241 556914979 /nfs/dbraw/zinc/91/49/79/556914979.db2.gz HAEKPODVRMYRLL-UHFFFAOYSA-N 1 2 434.511 4.371 50 0 IIAALO Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1C[N@@H+](Cc1cccnc1)C[C@@H]1CCC(=O)N1 ZINC000019811693 556919100 /nfs/dbraw/zinc/91/91/00/556919100.db2.gz WGCOVDZJEVBRMT-IBGZPJMESA-N 1 2 444.457 4.345 50 0 IIAALO Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1C[N@H+](Cc1cccnc1)C[C@@H]1CCC(=O)N1 ZINC000019811693 556919103 /nfs/dbraw/zinc/91/91/03/556919103.db2.gz WGCOVDZJEVBRMT-IBGZPJMESA-N 1 2 444.457 4.345 50 0 IIAALO COc1ccc(C[NH+]2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1OC ZINC000019880172 556936905 /nfs/dbraw/zinc/93/69/05/556936905.db2.gz FIFUGZVCTISHPL-UHFFFAOYSA-N 1 2 430.548 4.180 50 0 IIAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)COc3ccc(-c4ccccc4)cc3)CC2)c1 ZINC000019888697 556938556 /nfs/dbraw/zinc/93/85/56/556938556.db2.gz ZUBFAXSBLOIDHF-UHFFFAOYSA-N 1 2 446.547 4.094 50 0 IIAALO COc1ccc(Cc2nc3c4c5c(sc4ncn3n2)C[N@H+](Cc2ccccc2)CC5)cc1 ZINC000020079596 556978565 /nfs/dbraw/zinc/97/85/65/556978565.db2.gz BVRSTJQQYIACDN-UHFFFAOYSA-N 1 2 441.560 4.497 50 0 IIAALO COc1ccc(Cc2nc3c4c5c(sc4ncn3n2)C[N@@H+](Cc2ccccc2)CC5)cc1 ZINC000020079596 556978569 /nfs/dbraw/zinc/97/85/69/556978569.db2.gz BVRSTJQQYIACDN-UHFFFAOYSA-N 1 2 441.560 4.497 50 0 IIAALO COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1C[NH+]1CCOCC1 ZINC000020171843 556994810 /nfs/dbraw/zinc/99/48/10/556994810.db2.gz UBJVSEFSDIKCAH-SANMLTNESA-N 1 2 443.547 4.294 50 0 IIAALO Cc1nc2cc(OCc3cc(C(=O)N4CC[N@@H+](C)[C@@H](c5ccccc5)C4)no3)ccc2s1 ZINC000020210162 556998634 /nfs/dbraw/zinc/99/86/34/556998634.db2.gz FIWMLSJKUHJFAP-JOCHJYFZSA-N 1 2 448.548 4.301 50 0 IIAALO Cc1nc2cc(OCc3cc(C(=O)N4CC[N@H+](C)[C@@H](c5ccccc5)C4)no3)ccc2s1 ZINC000020210162 556998636 /nfs/dbraw/zinc/99/86/36/556998636.db2.gz FIWMLSJKUHJFAP-JOCHJYFZSA-N 1 2 448.548 4.301 50 0 IIAALO Cc1cccc(C(=O)Nc2ccccc2N2CC[NH+](Cc3nc4ccccc4n3C)CC2)c1 ZINC000020408019 557013963 /nfs/dbraw/zinc/01/39/63/557013963.db2.gz HFOFRNFEUQIGOX-UHFFFAOYSA-N 1 2 439.563 4.456 50 0 IIAALO CCOc1ccc(C(=O)Nc2ccc(Nc3nc(N4CCOCC4)cc(C)[nH+]3)cc2)cc1 ZINC000017307448 557053824 /nfs/dbraw/zinc/05/38/24/557053824.db2.gz WHBXRFWIHLFOTG-UHFFFAOYSA-N 1 2 433.512 4.016 50 0 IIAALO O=C(NCc1ccc(N2CCCCCC2)[nH+]c1)Nc1cccc(OCCn2cccn2)c1 ZINC000048300567 557062386 /nfs/dbraw/zinc/06/23/86/557062386.db2.gz JVRQCRQDCRPBSZ-UHFFFAOYSA-N 1 2 434.544 4.059 50 0 IIAALO COc1ccc2c(C[NH+]3CCN(Cc4csc(-c5ccccc5)n4)CC3)cc(=O)oc2c1 ZINC000023351563 557086321 /nfs/dbraw/zinc/08/63/21/557086321.db2.gz QAVZKDHDJKTELC-UHFFFAOYSA-N 1 2 447.560 4.243 50 0 IIAALO CSc1cccc(NC(=O)C[N@@H+]2CCc3[nH]c4c(C)c(Cl)ccc4c(=O)c3C2)c1 ZINC000049003187 557091074 /nfs/dbraw/zinc/09/10/74/557091074.db2.gz ZZBDSLLSJJZPIN-UHFFFAOYSA-N 1 2 427.957 4.209 50 0 IIAALO CSc1cccc(NC(=O)C[N@H+]2CCc3[nH]c4c(C)c(Cl)ccc4c(=O)c3C2)c1 ZINC000049003187 557091076 /nfs/dbraw/zinc/09/10/76/557091076.db2.gz ZZBDSLLSJJZPIN-UHFFFAOYSA-N 1 2 427.957 4.209 50 0 IIAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3ccccc3F)cc2)[nH+]c(C)n1 ZINC000033324510 557106429 /nfs/dbraw/zinc/10/64/29/557106429.db2.gz DHFUGJMLXRNFTJ-UHFFFAOYSA-N 1 2 429.521 4.315 50 0 IIAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3ccccc3F)cc2)nc(C)[nH+]1 ZINC000033324510 557106432 /nfs/dbraw/zinc/10/64/32/557106432.db2.gz DHFUGJMLXRNFTJ-UHFFFAOYSA-N 1 2 429.521 4.315 50 0 IIAALO O=C(c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)N1CC[NH+](Cc2ccsc2)CC1 ZINC000023908349 557125189 /nfs/dbraw/zinc/12/51/89/557125189.db2.gz AUDGBJUMDBNGBP-QHCPKHFHSA-N 1 2 432.545 4.160 50 0 IIAALO Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000023968784 557128728 /nfs/dbraw/zinc/12/87/28/557128728.db2.gz IJHDZRIGEFKCQT-UHFFFAOYSA-N 1 2 437.547 4.201 50 0 IIAALO Clc1ccc(-n2cc(-c3ccccc3)c3c2ncnc3NCC[NH+]2CCOCC2)cc1 ZINC000024102725 557137358 /nfs/dbraw/zinc/13/73/58/557137358.db2.gz ZESMZQSDYYCBAV-UHFFFAOYSA-N 1 2 433.943 4.485 50 0 IIAALO Cc1cccn2cc(-c3ccccc3NC(=O)[C@@H]3CC(=O)N(c4cccc(F)c4)C3)[nH+]c12 ZINC000206901894 557165612 /nfs/dbraw/zinc/16/56/12/557165612.db2.gz RSRVBWDCNSRHSK-QGZVFWFLSA-N 1 2 428.467 4.440 50 0 IIAALO COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)N1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC000024973873 557184386 /nfs/dbraw/zinc/18/43/86/557184386.db2.gz HSFZQOGVNMVYCQ-QGZVFWFLSA-N 1 2 445.995 4.028 50 0 IIAALO C[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)[NH+]1CCN(c2ccccc2O)CC1 ZINC000024979922 557185196 /nfs/dbraw/zinc/18/51/96/557185196.db2.gz GQLBPUTUYIDROX-ZDUSSCGKSA-N 1 2 427.854 4.214 50 0 IIAALO O=C(C[N@@H+](Cc1cccs1)C[C@H]1CCCO1)N1N=C(c2ccco2)C[C@H]1c1ccco1 ZINC000247737360 557210284 /nfs/dbraw/zinc/21/02/84/557210284.db2.gz LNDCCZHMOQPSRD-XLIONFOSSA-N 1 2 439.537 4.293 50 0 IIAALO O=C(C[N@H+](Cc1cccs1)C[C@H]1CCCO1)N1N=C(c2ccco2)C[C@H]1c1ccco1 ZINC000247737360 557210289 /nfs/dbraw/zinc/21/02/89/557210289.db2.gz LNDCCZHMOQPSRD-XLIONFOSSA-N 1 2 439.537 4.293 50 0 IIAALO Cc1ccc(C)c(OC[C@H](O)C[N@@H+](C)CC(=O)Nc2c(Cl)cccc2Cl)c1C ZINC000014200963 557317378 /nfs/dbraw/zinc/31/73/78/557317378.db2.gz YZPATGJIUQYECU-MRXNPFEDSA-N 1 2 425.356 4.229 50 0 IIAALO Cc1ccc(C)c(OC[C@H](O)C[N@H+](C)CC(=O)Nc2c(Cl)cccc2Cl)c1C ZINC000014200963 557317380 /nfs/dbraw/zinc/31/73/80/557317380.db2.gz YZPATGJIUQYECU-MRXNPFEDSA-N 1 2 425.356 4.229 50 0 IIAALO C[C@H](Sc1[nH+]cnc2c1cnn2C)c1nc(=O)c2c(-c3cccs3)csc2[nH]1 ZINC000011682008 557366151 /nfs/dbraw/zinc/36/61/51/557366151.db2.gz WJVXPGXXRUBDOT-VIFPVBQESA-N 1 2 426.552 4.243 50 0 IIAALO Cc1ccc([C@]2(c3ccccc3)NC(=O)N(C[N@@H+]3CCC[C@@H](C(F)(F)F)C3)C2=O)cc1C ZINC000023841899 557375928 /nfs/dbraw/zinc/37/59/28/557375928.db2.gz AKBHKLSVSJASLF-OFNKIYASSA-N 1 2 445.485 4.331 50 0 IIAALO Cc1ccc([C@]2(c3ccccc3)NC(=O)N(C[N@H+]3CCC[C@@H](C(F)(F)F)C3)C2=O)cc1C ZINC000023841899 557375931 /nfs/dbraw/zinc/37/59/31/557375931.db2.gz AKBHKLSVSJASLF-OFNKIYASSA-N 1 2 445.485 4.331 50 0 IIAALO C[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)N1[C@@H](C)CCC[C@@H]1C ZINC000103326008 557433810 /nfs/dbraw/zinc/43/38/10/557433810.db2.gz IZPYYROFDDAJGI-QAETUUGQSA-N 1 2 433.597 4.299 50 0 IIAALO Cc1[nH+]c(C(C)C)nc(N2CCN(C(=O)N(C)C)CC2)c1Cc1c(F)cccc1Cl ZINC000096317363 557451551 /nfs/dbraw/zinc/45/15/51/557451551.db2.gz KEOMFJKAHJZFMK-UHFFFAOYSA-N 1 2 433.959 4.095 50 0 IIAALO O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000019939855 557510264 /nfs/dbraw/zinc/51/02/64/557510264.db2.gz JZMQVIHLDJAZFB-UHFFFAOYSA-N 1 2 439.408 4.489 50 0 IIAALO COc1ccc(NC(=O)c2ccc(C[NH+]3CCN(Cc4ccccc4)CC3)cc2)c(OC)c1 ZINC000020241823 557519520 /nfs/dbraw/zinc/51/95/20/557519520.db2.gz WZOZUPGCYJAQDF-UHFFFAOYSA-N 1 2 445.563 4.274 50 0 IIAALO COC(=O)C[C@@](C)([NH2+]CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1ccccn1 ZINC000225423401 557721775 /nfs/dbraw/zinc/72/17/75/557721775.db2.gz JABVBOCFFJWFKW-GOSISDBHSA-N 1 2 430.719 4.048 50 0 IIAALO C[C@@H]1[NH2+]Cc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21 ZINC000000538648 557829312 /nfs/dbraw/zinc/82/93/12/557829312.db2.gz NJDRXTDGYFKORP-NSHDSACASA-N 1 2 426.419 4.467 50 0 IIAALO COc1ccccc1N1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000055414581 563142549 /nfs/dbraw/zinc/14/25/49/563142549.db2.gz BJGSHJCBKOQDNT-UHFFFAOYSA-N 1 2 427.854 4.128 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)N(C)Cc1ccsc1)CC2 ZINC000015297373 568755137 /nfs/dbraw/zinc/75/51/37/568755137.db2.gz CCSWGKSSVYQXCO-RUZDIDTESA-N 1 2 436.577 4.371 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)N(C)Cc1ccsc1)CC2 ZINC000015297373 568755139 /nfs/dbraw/zinc/75/51/39/568755139.db2.gz CCSWGKSSVYQXCO-RUZDIDTESA-N 1 2 436.577 4.371 50 0 IIAALO COc1ccc2c(CN3CC[NH+]([C@@H](C)c4nc5ccccc5s4)CC3)cc(=O)oc2c1 ZINC000084667957 568799777 /nfs/dbraw/zinc/79/97/77/568799777.db2.gz GSNXRIWPUOPPFQ-INIZCTEOSA-N 1 2 435.549 4.290 50 0 IIAALO COc1ccc2c(C[NH+]3CCN([C@@H](C)c4nc5ccccc5s4)CC3)cc(=O)oc2c1 ZINC000084667957 568799780 /nfs/dbraw/zinc/79/97/80/568799780.db2.gz GSNXRIWPUOPPFQ-INIZCTEOSA-N 1 2 435.549 4.290 50 0 IIAALO COc1cc(C[N@@H+]2CCc3nc(Nc4ccc5c(c4)OCO5)ncc3C2)ccc1OC(C)C ZINC000015779194 568824702 /nfs/dbraw/zinc/82/47/02/568824702.db2.gz VHUPRKDMHYEJIE-UHFFFAOYSA-N 1 2 448.523 4.303 50 0 IIAALO COc1cc(C[N@H+]2CCc3nc(Nc4ccc5c(c4)OCO5)ncc3C2)ccc1OC(C)C ZINC000015779194 568824704 /nfs/dbraw/zinc/82/47/04/568824704.db2.gz VHUPRKDMHYEJIE-UHFFFAOYSA-N 1 2 448.523 4.303 50 0 IIAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1ccc(C2SCCCS2)cc1 ZINC000018214096 568894350 /nfs/dbraw/zinc/89/43/50/568894350.db2.gz OSKWCXQDDSTADS-UHFFFAOYSA-N 1 2 428.623 4.318 50 0 IIAALO COc1cccc(C[N@@H+](Cc2ccco2)C[C@H](O)COc2ccc(Cl)cc2)c1OC ZINC000036103618 568952903 /nfs/dbraw/zinc/95/29/03/568952903.db2.gz DZSPBRXBOKMOOD-IBGZPJMESA-N 1 2 431.916 4.392 50 0 IIAALO COc1cccc(C[N@H+](Cc2ccco2)C[C@H](O)COc2ccc(Cl)cc2)c1OC ZINC000036103618 568952905 /nfs/dbraw/zinc/95/29/05/568952905.db2.gz DZSPBRXBOKMOOD-IBGZPJMESA-N 1 2 431.916 4.392 50 0 IIAALO Cc1c(Cl)cccc1NC(=O)[C@@H]1CCCN([C@H]2N=CNc3c2[nH+]c2n3CCCCC2)C1 ZINC000036159999 568967487 /nfs/dbraw/zinc/96/74/87/568967487.db2.gz FUHUCRPROBQEPZ-IIBYNOLFSA-N 1 2 440.979 4.184 50 0 IIAALO CCc1ccc(S(=O)(=O)NCCn2c3ccccc3[nH+]c2CCc2ccccc2)cc1 ZINC000064888178 568979317 /nfs/dbraw/zinc/97/93/17/568979317.db2.gz XCVRKPCBYRUGQR-UHFFFAOYSA-N 1 2 433.577 4.362 50 0 IIAALO CC(C)CNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000036251446 568984578 /nfs/dbraw/zinc/98/45/78/568984578.db2.gz XZCPDKFJQPZQCJ-HSZRJFAPSA-N 1 2 427.633 4.073 50 0 IIAALO O=C(Nc1cccc(Cl)c1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2F)CC1 ZINC000036311599 568998071 /nfs/dbraw/zinc/99/80/71/568998071.db2.gz KSFSDKOASVZKOY-QFIPXVFZSA-N 1 2 443.950 4.434 50 0 IIAALO O=C(Nc1cccc(Cl)c1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2F)CC1 ZINC000036311600 568998297 /nfs/dbraw/zinc/99/82/97/568998297.db2.gz KSFSDKOASVZKOY-JOCHJYFZSA-N 1 2 443.950 4.434 50 0 IIAALO O=C(C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1)N1N=C(c2ccco2)C[C@H]1c1ccco1 ZINC000036390235 569096558 /nfs/dbraw/zinc/09/65/58/569096558.db2.gz LNDCCZHMOQPSRD-PXNSSMCTSA-N 1 2 439.537 4.293 50 0 IIAALO O=C(C[N@H+](Cc1cccs1)C[C@@H]1CCCO1)N1N=C(c2ccco2)C[C@H]1c1ccco1 ZINC000036390235 569096560 /nfs/dbraw/zinc/09/65/60/569096560.db2.gz LNDCCZHMOQPSRD-PXNSSMCTSA-N 1 2 439.537 4.293 50 0 IIAALO COc1ccc(-c2noc(C3CC[NH+](CC(=O)Nc4ccc(F)cc4Cl)CC3)n2)cc1 ZINC000065184189 569114102 /nfs/dbraw/zinc/11/41/02/569114102.db2.gz QODRJMVLHJQPQQ-UHFFFAOYSA-N 1 2 444.894 4.356 50 0 IIAALO Cc1cccc(N2CC[NH+](Cc3nc(-c4ccc(N5CCC(C)CC5)nc4)no3)CC2)c1C ZINC000065216166 569117038 /nfs/dbraw/zinc/11/70/38/569117038.db2.gz FICNUDDUCSRHGC-UHFFFAOYSA-N 1 2 446.599 4.307 50 0 IIAALO COc1ccccc1CC(=O)N1CCC[C@]2(C1)Nc1ccccc1NC2=[NH+]C1CCCC1 ZINC000065259948 569124892 /nfs/dbraw/zinc/12/48/92/569124892.db2.gz JJUGLQVMQCQEFY-AREMUKBSSA-N 1 2 432.568 4.287 50 0 biogenic IIAALO Cc1nc(N2CCC(NC(=O)Cc3ccc(SC(C)C)cc3)CC2)c2c([nH+]1)CCCC2 ZINC000238897018 569137709 /nfs/dbraw/zinc/13/77/09/569137709.db2.gz RDHXHAYOHAYJOC-UHFFFAOYSA-N 1 2 438.641 4.492 50 0 IIAALO COc1cc2ncc(C[N@@H+]3CCc4c(ncn4CCc4ccccc4)C3)cc2c(OC)c1 ZINC000170593523 569141269 /nfs/dbraw/zinc/14/12/69/569141269.db2.gz GDSXMIZKKCMHJJ-UHFFFAOYSA-N 1 2 428.536 4.250 50 0 IIAALO COc1cc2ncc(C[N@H+]3CCc4c(ncn4CCc4ccccc4)C3)cc2c(OC)c1 ZINC000170593523 569141271 /nfs/dbraw/zinc/14/12/71/569141271.db2.gz GDSXMIZKKCMHJJ-UHFFFAOYSA-N 1 2 428.536 4.250 50 0 IIAALO COc1cc2ncc(CN3CCc4c([nH+]cn4CCc4ccccc4)C3)cc2c(OC)c1 ZINC000170593523 569141273 /nfs/dbraw/zinc/14/12/73/569141273.db2.gz GDSXMIZKKCMHJJ-UHFFFAOYSA-N 1 2 428.536 4.250 50 0 IIAALO Cc1ccc(C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 ZINC000013031245 569307489 /nfs/dbraw/zinc/30/74/89/569307489.db2.gz MJADJKBYSAVYOF-UHFFFAOYSA-N 1 2 432.895 4.174 50 0 IIAALO CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCCC[C@@H]1c1[nH]cc[nH+]1 ZINC000079019978 569322392 /nfs/dbraw/zinc/32/23/92/569322392.db2.gz WOJPUTPUAIIYFI-GOSISDBHSA-N 1 2 438.553 4.481 50 0 IIAALO CCc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)NC(C)C)CC2)c1Cc1ccc(C)cc1 ZINC000096317625 569393682 /nfs/dbraw/zinc/39/36/82/569393682.db2.gz UBNXZXGKWAHBIN-UHFFFAOYSA-N 1 2 437.632 4.377 50 0 IIAALO CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C(F)(F)F)N(Cc2[nH+]ccn2Cc2ccccc2)C1 ZINC000097049030 569402920 /nfs/dbraw/zinc/40/29/20/569402920.db2.gz JSLZNGCYLUIZRX-QZTJIDSGSA-N 1 2 438.494 4.351 50 0 IIAALO CCN1C[C@H](C[N@H+](C)Cc2nc(=O)c3cc(-c4ccccc4)sc3[nH]2)Oc2ccccc21 ZINC000057531678 569439480 /nfs/dbraw/zinc/43/94/80/569439480.db2.gz ATWCDQKALOSNDA-SFHVURJKSA-N 1 2 446.576 4.371 50 0 IIAALO CCN1C[C@H](C[N@@H+](C)Cc2nc(=O)c3cc(-c4ccccc4)sc3[nH]2)Oc2ccccc21 ZINC000057531678 569439481 /nfs/dbraw/zinc/43/94/81/569439481.db2.gz ATWCDQKALOSNDA-SFHVURJKSA-N 1 2 446.576 4.371 50 0 IIAALO CC[C@H]1CCCCN1C(=O)[C@H](C)Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1 ZINC000008130090 569462278 /nfs/dbraw/zinc/46/22/78/569462278.db2.gz XAXDTTGLUJIFAK-OALUTQOASA-N 1 2 427.618 4.135 50 0 IIAALO Cc1nn(C)c2ncc(NC(=O)c3ccccc3SCc3cn4ccccc4[nH+]3)cc12 ZINC000040060298 569484833 /nfs/dbraw/zinc/48/48/33/569484833.db2.gz NVYVXEVVUNUHEE-UHFFFAOYSA-N 1 2 428.521 4.469 50 0 IIAALO O=S(=O)(c1nc(/C=C/c2ccccc2)oc1NCCCn1cc[nH+]c1)c1ccccc1 ZINC000009409974 569531205 /nfs/dbraw/zinc/53/12/05/569531205.db2.gz IWKBRPWLSPVUOY-OUKQBFOZSA-N 1 2 434.521 4.377 50 0 IIAALO CC[C@@H](c1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1Cc1ccccc1)[NH+](C)C ZINC000009516683 569543473 /nfs/dbraw/zinc/54/34/73/569543473.db2.gz RWXXEDFYXNGYOH-NQIIRXRSSA-N 1 2 437.613 4.309 50 0 IIAALO CC(=O)Nc1cccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(C)cc2C)c1 ZINC000009517757 569543781 /nfs/dbraw/zinc/54/37/81/569543781.db2.gz SGNHSYGWUZXZSM-UHFFFAOYSA-N 1 2 446.536 4.122 50 0 IIAALO COc1ccc(OC)c(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(C)cc2C)c1 ZINC000009517744 569543784 /nfs/dbraw/zinc/54/37/84/569543784.db2.gz KPIIKWVWPJPGFW-UHFFFAOYSA-N 1 2 449.536 4.180 50 0 IIAALO C[C@H](c1nnc(S[C@@H](C)C(=O)Nc2ccccc2F)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009641050 569555531 /nfs/dbraw/zinc/55/55/31/569555531.db2.gz ASKGMSIQDCNTDH-KGLIPLIRSA-N 1 2 431.512 4.287 50 0 IIAALO O=C(C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1)Nc1cc(Cl)ccc1-n1cncn1 ZINC000009884370 569572713 /nfs/dbraw/zinc/57/27/13/569572713.db2.gz NULDLLUPCWUSML-SFHVURJKSA-N 1 2 438.944 4.306 50 0 IIAALO O=C(C[N@H+]1CCC[C@H]1c1nc2ccccc2s1)Nc1cc(Cl)ccc1-n1cncn1 ZINC000009884370 569572714 /nfs/dbraw/zinc/57/27/14/569572714.db2.gz NULDLLUPCWUSML-SFHVURJKSA-N 1 2 438.944 4.306 50 0 IIAALO CCn1c2ccccc2c2cc(/C=C\C(=O)NCc3cc[nH+]c(N4CCOCC4)c3)ccc21 ZINC000096248661 132225522 /nfs/dbraw/zinc/22/55/22/132225522.db2.gz XSDIQWVYSLCDTH-NTMALXAHSA-N 1 2 440.547 4.376 50 0 IIAALO FC(F)(F)c1cccc(Nc2nc(NCc3ccccc3)[nH+]c(N3CCOCC3)n2)c1 ZINC000000863093 132231710 /nfs/dbraw/zinc/23/17/10/132231710.db2.gz XNJZWNQBRDBTNN-UHFFFAOYSA-N 1 2 430.434 4.083 50 0 IIAALO CCc1ccc(-c2nc(CSCC(=O)N3CCN(c4cccc[nH+]4)CC3)c(C)o2)cc1 ZINC000004034666 132268914 /nfs/dbraw/zinc/26/89/14/132268914.db2.gz METPDVAKVUCJSS-UHFFFAOYSA-N 1 2 436.581 4.189 50 0 IIAALO O=C(Cc1cccs1)Nc1c2ccccc2oc1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000009265047 132311867 /nfs/dbraw/zinc/31/18/67/132311867.db2.gz JHHHFFKGMZPNNG-UHFFFAOYSA-N 1 2 446.532 4.033 50 0 IIAALO O=C(c1cn(Cc2ccccc2)nc1-c1cccs1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009711789 132326987 /nfs/dbraw/zinc/32/69/87/132326987.db2.gz PNUHALQAYRSVQM-UHFFFAOYSA-N 1 2 429.549 4.017 50 0 IIAALO Cc1cc(Cl)c(C)c(S(=O)(=O)Nc2ccccc2N2CC[NH+](C)CC2)c1Cl ZINC000010762324 132336518 /nfs/dbraw/zinc/33/65/18/132336518.db2.gz XLFQRYOSHKINEQ-UHFFFAOYSA-N 1 2 428.385 4.163 50 0 IIAALO C[C@@H](Sc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)C(=O)N1CCCc2ccccc21 ZINC000013295211 132346281 /nfs/dbraw/zinc/34/62/81/132346281.db2.gz VWXXLDYKKUBWAU-OAHLLOKOSA-N 1 2 433.512 4.415 50 0 IIAALO CC(=O)c1[nH]c(C)c(C(=O)N2CC[C@]3(C2)CCC[N@H+](Cc2ccc(F)c(F)c2)C3)c1C ZINC000012464313 518221987 /nfs/dbraw/zinc/22/19/87/518221987.db2.gz SXIYFHMRWLBDCD-XMMPIXPASA-N 1 2 429.511 4.241 50 0 IIAALO CC(=O)c1[nH]c(C)c(C(=O)N2CC[C@]3(C2)CCC[N@@H+](Cc2ccc(F)c(F)c2)C3)c1C ZINC000012464313 518221994 /nfs/dbraw/zinc/22/19/94/518221994.db2.gz SXIYFHMRWLBDCD-XMMPIXPASA-N 1 2 429.511 4.241 50 0 IIAALO CC(=O)c1[nH]c(C)c(C(=O)N2CC[C@@]3(C2)CCC[N@H+](Cc2ccc(F)c(F)c2)C3)c1C ZINC000012464316 518222394 /nfs/dbraw/zinc/22/23/94/518222394.db2.gz SXIYFHMRWLBDCD-DEOSSOPVSA-N 1 2 429.511 4.241 50 0 IIAALO CC(=O)c1[nH]c(C)c(C(=O)N2CC[C@@]3(C2)CCC[N@@H+](Cc2ccc(F)c(F)c2)C3)c1C ZINC000012464316 518222402 /nfs/dbraw/zinc/22/24/02/518222402.db2.gz SXIYFHMRWLBDCD-DEOSSOPVSA-N 1 2 429.511 4.241 50 0 IIAALO CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(-c3cn4cccc(C)c4[nH+]3)ccc2C)cc1 ZINC000021173388 519731700 /nfs/dbraw/zinc/73/17/00/519731700.db2.gz VAXJMPHDZIXBNY-UHFFFAOYSA-N 1 2 434.521 4.377 50 0 IIAALO CC(C)Oc1ccc(C[N@@H+]2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)cc1 ZINC000021262011 519779106 /nfs/dbraw/zinc/77/91/06/519779106.db2.gz CBKAHYNGFIRUPI-UHFFFAOYSA-N 1 2 432.524 4.337 50 0 IIAALO CC(C)Oc1ccc(C[N@H+]2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)cc1 ZINC000021262011 519779107 /nfs/dbraw/zinc/77/91/07/519779107.db2.gz CBKAHYNGFIRUPI-UHFFFAOYSA-N 1 2 432.524 4.337 50 0 IIAALO CC(C)Oc1ccc(C[NH+]2CCN(CC(=O)NC3CCC(C(C)(C)C)CC3)CC2)cc1 ZINC000022751975 519779196 /nfs/dbraw/zinc/77/91/96/519779196.db2.gz RGPSTGYAZXXCOQ-UHFFFAOYSA-N 1 2 429.649 4.313 50 0 IIAALO CC(C)[C@H]1[NH2+]C2(CCN(C(=O)c3ccc(Cl)cc3)CC2)N(Cc2ccc(F)cc2)C1=O ZINC000036014165 519828292 /nfs/dbraw/zinc/82/82/92/519828292.db2.gz YBRDNSZCCCLOKC-OAQYLSRUSA-N 1 2 443.950 4.068 50 0 IIAALO CCCCC[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)[C@@H](C)C(=O)OC ZINC000035844990 520155507 /nfs/dbraw/zinc/15/55/07/520155507.db2.gz MRABCINHPMGFBG-NRFANRHFSA-N 1 2 428.573 4.213 50 0 IIAALO CCCCC[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)[C@@H](C)C(=O)OC ZINC000035844990 520155514 /nfs/dbraw/zinc/15/55/14/520155514.db2.gz MRABCINHPMGFBG-NRFANRHFSA-N 1 2 428.573 4.213 50 0 IIAALO CCCCn1nnnc1CSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000012585528 521411089 /nfs/dbraw/zinc/41/10/89/521411089.db2.gz JZIDGFWZQRLVBN-INIZCTEOSA-N 1 2 444.584 4.032 50 0 IIAALO CC[NH+]1CCN(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3F)n2C2CCCCC2)CC1 ZINC000012549451 521666978 /nfs/dbraw/zinc/66/69/78/521666978.db2.gz JQQWLEMYSCXEGH-QGZVFWFLSA-N 1 2 445.608 4.234 50 0 IIAALO CC[C@@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)C[N@@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000012760698 522072638 /nfs/dbraw/zinc/07/26/38/522072638.db2.gz UNAKCZFYVVRTEM-SJLPKXTDSA-N 1 2 427.511 4.143 50 0 IIAALO CC[C@@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)C[N@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000012760698 522072647 /nfs/dbraw/zinc/07/26/47/522072647.db2.gz UNAKCZFYVVRTEM-SJLPKXTDSA-N 1 2 427.511 4.143 50 0 IIAALO CCc1nc2n(n1)C(=O)C([C@H](c1cccc(C)c1)[NH+]1CCN(c3ccccc3)CC1)S2 ZINC000022854547 522537365 /nfs/dbraw/zinc/53/73/65/522537365.db2.gz OUTJJIKIBXTJHS-NRFANRHFSA-N 1 2 433.581 4.279 50 0 IIAALO CCc1nc2n(n1)C(=O)C([C@@H](c1cccc(C)c1)[NH+]1CCN(c3ccccc3)CC1)S2 ZINC000022854549 522537524 /nfs/dbraw/zinc/53/75/24/522537524.db2.gz OUTJJIKIBXTJHS-OAQYLSRUSA-N 1 2 433.581 4.279 50 0 IIAALO COc1cc(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)cc(OC)c1OC ZINC000012931238 522661929 /nfs/dbraw/zinc/66/19/29/522661929.db2.gz YBOBKJYMSQFEGC-QHCPKHFHSA-N 1 2 438.549 4.360 50 0 IIAALO COc1cc(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)cc(OC)c1OC ZINC000012931238 522661936 /nfs/dbraw/zinc/66/19/36/522661936.db2.gz YBOBKJYMSQFEGC-QHCPKHFHSA-N 1 2 438.549 4.360 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)N1CCc3ccccc31)CC2 ZINC000035400141 523042401 /nfs/dbraw/zinc/04/24/01/523042401.db2.gz YJOWJAKKMLZQLJ-VWLOTQADSA-N 1 2 434.561 4.302 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)N1CCc3ccccc31)CC2 ZINC000035400141 523042413 /nfs/dbraw/zinc/04/24/13/523042413.db2.gz YJOWJAKKMLZQLJ-VWLOTQADSA-N 1 2 434.561 4.302 50 0 IIAALO COc1ccc(-c2csc3nc(C)nc(N4CCN(c5cccc[nH+]5)CC4)c23)cc1OC ZINC000012747949 523172418 /nfs/dbraw/zinc/17/24/18/523172418.db2.gz BGUYDZKRAQEOGJ-UHFFFAOYSA-N 1 2 447.564 4.406 50 0 IIAALO COc1ccc(-n2c(SCC[NH+]3CCOCC3)nnc2-c2ccc(Cl)cc2)cc1 ZINC000012606387 523321419 /nfs/dbraw/zinc/32/14/19/523321419.db2.gz IFZAGSAIBGPVCK-UHFFFAOYSA-N 1 2 430.961 4.021 50 0 IIAALO C[N@H+](Cc1ccon1)Cc1ccc(OC[C@@H]2CCCN(C(=O)Cc3ccsc3)C2)cc1 ZINC000012331176 523480443 /nfs/dbraw/zinc/48/04/43/523480443.db2.gz ZTZTWNVRRMKDIR-OAQYLSRUSA-N 1 2 439.581 4.228 50 0 IIAALO C[N@@H+](Cc1ccon1)Cc1ccc(OC[C@@H]2CCCN(C(=O)Cc3ccsc3)C2)cc1 ZINC000012331176 523480461 /nfs/dbraw/zinc/48/04/61/523480461.db2.gz ZTZTWNVRRMKDIR-OAQYLSRUSA-N 1 2 439.581 4.228 50 0 IIAALO CC[C@]1(c2ccc(C)cc2)NC(=O)N(C[N@H+](C)Cc2ccccc2N2CCCCC2)C1=O ZINC000012544039 523628682 /nfs/dbraw/zinc/62/86/82/523628682.db2.gz OIGSXTBFIPZBHU-AREMUKBSSA-N 1 2 434.584 4.232 50 0 IIAALO CC[C@]1(c2ccc(C)cc2)NC(=O)N(C[N@@H+](C)Cc2ccccc2N2CCCCC2)C1=O ZINC000012544039 523628690 /nfs/dbraw/zinc/62/86/90/523628690.db2.gz OIGSXTBFIPZBHU-AREMUKBSSA-N 1 2 434.584 4.232 50 0 IIAALO CCc1cc(N2CCCC2)nc(SCc2ccc(C(=O)NCc3ccccn3)cc2)[nH+]1 ZINC000036028307 523793021 /nfs/dbraw/zinc/79/30/21/523793021.db2.gz IMBWVNAPCQXNKT-UHFFFAOYSA-N 1 2 433.581 4.257 50 0 IIAALO C[N@@H+]1C[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000020648553 524025636 /nfs/dbraw/zinc/02/56/36/524025636.db2.gz AQYLREOJKPSKBX-MEKIYTOJSA-N 1 2 435.886 4.250 50 0 IIAALO C[N@H+]1C[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000020648553 524025640 /nfs/dbraw/zinc/02/56/40/524025640.db2.gz AQYLREOJKPSKBX-MEKIYTOJSA-N 1 2 435.886 4.250 50 0 IIAALO Cc1ccc(C)c(S(=O)(=O)NC[C@H](c2cccs2)[N@@H+]2CCc3ccccc3C2)c1 ZINC000022907984 524192845 /nfs/dbraw/zinc/19/28/45/524192845.db2.gz MGIOFXKBDQQRPS-OAQYLSRUSA-N 1 2 426.607 4.443 50 0 IIAALO Cc1ccc(C)c(S(=O)(=O)NC[C@H](c2cccs2)[N@H+]2CCc3ccccc3C2)c1 ZINC000022907984 524192856 /nfs/dbraw/zinc/19/28/56/524192856.db2.gz MGIOFXKBDQQRPS-OAQYLSRUSA-N 1 2 426.607 4.443 50 0 IIAALO C[C@H](CNC(=O)[C@H](C)Sc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)c1ccccc1 ZINC000021602685 524447804 /nfs/dbraw/zinc/44/78/04/524447804.db2.gz ZKKZXDGNJIORBF-CVEARBPZSA-N 1 2 435.528 4.355 50 0 IIAALO COc1ccc(NC(C)=O)cc1NC(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000012926532 524668122 /nfs/dbraw/zinc/66/81/22/524668122.db2.gz QUCQHVYZGATLMH-JOCHJYFZSA-N 1 2 441.578 4.363 50 0 IIAALO COc1ccc(NC(C)=O)cc1NC(=O)C[N@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000012926532 524668131 /nfs/dbraw/zinc/66/81/31/524668131.db2.gz QUCQHVYZGATLMH-JOCHJYFZSA-N 1 2 441.578 4.363 50 0 IIAALO Cc1cc(N2CCN([C@@H](C)C(=O)Nc3cccc(Cl)c3Cl)CC2)nc(C(C)C)[nH+]1 ZINC000012783946 525081119 /nfs/dbraw/zinc/08/11/19/525081119.db2.gz QMZIIYMMWSKYPI-HNNXBMFYSA-N 1 2 436.387 4.364 50 0 IIAALO C[C@@H](NC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000012383190 525386005 /nfs/dbraw/zinc/38/60/05/525386005.db2.gz WRNFMPHOCUMKHB-PYZOSGAUSA-N 1 2 441.641 4.012 50 0 IIAALO C[C@@H](NS(=O)(=O)c1ccc(Br)cc1Cl)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012551017 525573853 /nfs/dbraw/zinc/57/38/53/525573853.db2.gz BBHITATWLWDIEU-GFCCVEGCSA-N 1 2 440.750 4.328 50 0 IIAALO Cc1ccc(S(=O)(=O)NC[C@@H](c2ccsc2)[N@@H+]2CCc3ccccc3C2)cc1C ZINC000022767486 525574254 /nfs/dbraw/zinc/57/42/54/525574254.db2.gz JNQRBBKNXWMANG-QHCPKHFHSA-N 1 2 426.607 4.443 50 0 IIAALO Cc1ccc(S(=O)(=O)NC[C@@H](c2ccsc2)[N@H+]2CCc3ccccc3C2)cc1C ZINC000022767486 525574264 /nfs/dbraw/zinc/57/42/64/525574264.db2.gz JNQRBBKNXWMANG-QHCPKHFHSA-N 1 2 426.607 4.443 50 0 IIAALO COc1ccc2cc([C@]3(C)NC(=O)N(C[N@H+](Cc4ccc(F)cc4)C4CC4)C3=O)ccc2c1 ZINC000012799053 525642605 /nfs/dbraw/zinc/64/26/05/525642605.db2.gz WVWRTIFAWUBOML-SANMLTNESA-N 1 2 447.510 4.377 50 0 IIAALO COc1ccc2cc([C@]3(C)NC(=O)N(C[N@@H+](Cc4ccc(F)cc4)C4CC4)C3=O)ccc2c1 ZINC000012799053 525642616 /nfs/dbraw/zinc/64/26/16/525642616.db2.gz WVWRTIFAWUBOML-SANMLTNESA-N 1 2 447.510 4.377 50 0 IIAALO Cc1c(Cl)cccc1NC(=O)CNC(=O)C[N@@H+](C)Cc1ccc(Cl)c(Cl)c1 ZINC000012902299 525767158 /nfs/dbraw/zinc/76/71/58/525767158.db2.gz GRAPCEOTQQINMZ-UHFFFAOYSA-N 1 2 428.747 4.142 50 0 IIAALO Cc1c(Cl)cccc1NC(=O)CNC(=O)C[N@H+](C)Cc1ccc(Cl)c(Cl)c1 ZINC000012902299 525767165 /nfs/dbraw/zinc/76/71/65/525767165.db2.gz GRAPCEOTQQINMZ-UHFFFAOYSA-N 1 2 428.747 4.142 50 0 IIAALO COc1cccc(C[N@H+](C)[C@H](C)c2nc(=O)c3c(-c4ccco4)csc3[nH]2)c1OC ZINC000012771868 525916557 /nfs/dbraw/zinc/91/65/57/525916557.db2.gz XOBLCLWZQDCQQL-CYBMUJFWSA-N 1 2 425.510 4.455 50 0 IIAALO COc1cccc(C[N@@H+](C)[C@H](C)c2nc(=O)c3c(-c4ccco4)csc3[nH]2)c1OC ZINC000012771868 525916564 /nfs/dbraw/zinc/91/65/64/525916564.db2.gz XOBLCLWZQDCQQL-CYBMUJFWSA-N 1 2 425.510 4.455 50 0 IIAALO C[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000034684624 526083258 /nfs/dbraw/zinc/08/32/58/526083258.db2.gz LKNCSRMVEZBUMX-OAHLLOKOSA-N 1 2 425.882 4.186 50 0 IIAALO C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)[NH+]1CCC(C(=O)NCc2ccccc2)CC1 ZINC000012820815 526126691 /nfs/dbraw/zinc/12/66/91/526126691.db2.gz UNQPSXGADGDPBL-OAHLLOKOSA-N 1 2 434.367 4.349 50 0 IIAALO C[C@H](C(=O)Nc1ccc(Cl)cc1Cl)[NH+]1CCC(C(=O)NCc2ccccc2)CC1 ZINC000012821715 526137300 /nfs/dbraw/zinc/13/73/00/526137300.db2.gz VUHUGBJWUDTVFH-OAHLLOKOSA-N 1 2 434.367 4.349 50 0 IIAALO Cc1cc(C(=O)C[N@@H+](C)Cc2ccccc2N2CCOCC2)c(C)n1Cc1ccccc1 ZINC000012525026 526203526 /nfs/dbraw/zinc/20/35/26/526203526.db2.gz GNNHDKACEBLLEL-UHFFFAOYSA-N 1 2 431.580 4.305 50 0 IIAALO Cc1cc(C(=O)C[N@H+](C)Cc2ccccc2N2CCOCC2)c(C)n1Cc1ccccc1 ZINC000012525026 526203531 /nfs/dbraw/zinc/20/35/31/526203531.db2.gz GNNHDKACEBLLEL-UHFFFAOYSA-N 1 2 431.580 4.305 50 0 IIAALO O=C(CC[NH+]1CCN(c2ccccc2F)CC1)Nc1ccccc1C(=O)c1ccccc1 ZINC000012521477 526487446 /nfs/dbraw/zinc/48/74/46/526487446.db2.gz FZCABTOGFXXSBG-UHFFFAOYSA-N 1 2 431.511 4.208 50 0 IIAALO O=C(C[N@H+]1CC=C(c2cnn(-c3ccccc3)c2)CC1)NCc1cccc(C(F)(F)F)c1 ZINC000035404392 526725059 /nfs/dbraw/zinc/72/50/59/526725059.db2.gz VHTADPPMJNCESK-UHFFFAOYSA-N 1 2 440.469 4.297 50 0 IIAALO O=C(C[N@@H+]1CC=C(c2cnn(-c3ccccc3)c2)CC1)NCc1cccc(C(F)(F)F)c1 ZINC000035404392 526725064 /nfs/dbraw/zinc/72/50/64/526725064.db2.gz VHTADPPMJNCESK-UHFFFAOYSA-N 1 2 440.469 4.297 50 0 IIAALO Cc1nc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c(Cc2ccc(F)cc2)c(C)[nH+]1 ZINC000035887570 526728926 /nfs/dbraw/zinc/72/89/26/526728926.db2.gz RTDWICCGMUSNIA-UHFFFAOYSA-N 1 2 438.934 4.439 50 0 IIAALO O=C(N[C@H]1CCCc2ccccc21)C1CC[NH+](Cc2noc(-c3ccc(F)cc3)n2)CC1 ZINC000021724366 527040063 /nfs/dbraw/zinc/04/00/63/527040063.db2.gz VTUZJHUNMAHUCH-QFIPXVFZSA-N 1 2 434.515 4.282 50 0 IIAALO Cc1[nH+]c2ccccc2n1CCC(=O)NC[C@H]1Cc2cccc(-c3ncccc3C)c2O1 ZINC000012132144 527165008 /nfs/dbraw/zinc/16/50/08/527165008.db2.gz GEFLORAHRFUSJR-HXUWFJFHSA-N 1 2 426.520 4.225 50 0 IIAALO O=C(Cn1c(COc2ccccc2)nc2ccccc21)N1CC[NH+](Cc2cccs2)CC1 ZINC000022466779 527356254 /nfs/dbraw/zinc/35/62/54/527356254.db2.gz QBZDAABKGMAKCS-UHFFFAOYSA-N 1 2 446.576 4.021 50 0 IIAALO Cn1cc[nH+]c1[C@H](NC(=O)COc1cccc2c1OC(C)(C)C2)c1ccc(Cl)cc1 ZINC000012547581 527463425 /nfs/dbraw/zinc/46/34/25/527463425.db2.gz FGQVPTUSURTJJB-HXUWFJFHSA-N 1 2 425.916 4.072 50 0 IIAALO O=C(OC[C@@H]1CO[C@](Cn2cc[nH+]c2)(c2ccc(Cl)cc2Cl)O1)c1ccccc1 ZINC000000638717 555517483 /nfs/dbraw/zinc/51/74/83/555517483.db2.gz OYTQFYBMBBVDPN-UTKZUKDTSA-N 1 2 433.291 4.315 50 0 IIAALO COC(=O)c1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2NC=NC2=[NH+]3)cc1 ZINC000002542293 555786771 /nfs/dbraw/zinc/78/67/71/555786771.db2.gz KKZSZBBAUXEDID-FGZHOGPDSA-N 1 2 442.500 4.339 50 0 IIAALO Cc1ccccc1Oc1nc(N2CCCC2)nc2c1C[N@H+](Cc1ccc3c(c1)OCO3)CC2 ZINC000034755789 555901184 /nfs/dbraw/zinc/90/11/84/555901184.db2.gz PLQHRXJMTADHNY-UHFFFAOYSA-N 1 2 444.535 4.465 50 0 IIAALO Cc1ccccc1Oc1nc(N2CCCC2)nc2c1C[N@@H+](Cc1ccc3c(c1)OCO3)CC2 ZINC000034755789 555901187 /nfs/dbraw/zinc/90/11/87/555901187.db2.gz PLQHRXJMTADHNY-UHFFFAOYSA-N 1 2 444.535 4.465 50 0 IIAALO CC(C)n1c2ccccc2[nH+]c1N1CCC(NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000034907238 555920990 /nfs/dbraw/zinc/92/09/90/555920990.db2.gz XETLEXDHTCHMLK-UHFFFAOYSA-N 1 2 432.977 4.218 50 0 IIAALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)Nc3ccccc3F)CC2)cc1 ZINC000034902715 555929616 /nfs/dbraw/zinc/92/96/16/555929616.db2.gz STKJJDIAFHEDPO-UHFFFAOYSA-N 1 2 433.531 4.486 50 0 IIAALO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[N@@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006198237 556080215 /nfs/dbraw/zinc/08/02/15/556080215.db2.gz BXPZLOIJWAAZLC-GAJHUEQPSA-N 1 2 434.588 4.404 50 0 IIAALO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[N@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006198237 556080219 /nfs/dbraw/zinc/08/02/19/556080219.db2.gz BXPZLOIJWAAZLC-GAJHUEQPSA-N 1 2 434.588 4.404 50 0 IIAALO Cc1cc(C(=O)NC2CC[NH+](Cc3c(F)cccc3Cl)CC2)nn1-c1ccccc1 ZINC000008618219 556193351 /nfs/dbraw/zinc/19/33/51/556193351.db2.gz MANCXBBGLSGFHZ-UHFFFAOYSA-N 1 2 426.923 4.368 50 0 IIAALO COc1ccccc1C(=O)N[C@H](C)[C@H](c1cccs1)[NH+]1CCN(Cc2ccccc2)CC1 ZINC000097546834 556247511 /nfs/dbraw/zinc/24/75/11/556247511.db2.gz NFSDPKKDKLLNMX-CJFMBICVSA-N 1 2 449.620 4.434 50 0 IIAALO O=C(COc1ccc(C2SCCS2)cc1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000032731531 556283600 /nfs/dbraw/zinc/28/36/00/556283600.db2.gz DVZGDKYSQKIEKW-UHFFFAOYSA-N 1 2 430.595 4.015 50 0 IIAALO CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)C[NH+]1CCCCC1 ZINC000009344602 556283765 /nfs/dbraw/zinc/28/37/65/556283765.db2.gz KBXGGKPRUFMNPN-UHFFFAOYSA-N 1 2 432.542 4.033 50 0 IIAALO O=C(NCc1cccnc1-n1cc[nH+]c1)c1cn(Cc2ccccc2)nc1-c1ccccc1 ZINC000032778139 556331650 /nfs/dbraw/zinc/33/16/50/556331650.db2.gz ZLCYSRREKDSTLP-UHFFFAOYSA-N 1 2 434.503 4.109 50 0 IIAALO CCOC(=O)C1(C[C@@H]2CCCCO2)CC[NH+](Cc2nccn2-c2cccc(C)c2)CC1 ZINC000011819611 556361613 /nfs/dbraw/zinc/36/16/13/556361613.db2.gz FIEHDHMPSWTMQY-QFIPXVFZSA-N 1 2 425.573 4.285 50 0 IIAALO COc1cccc(NC(=O)C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)c1 ZINC000012978552 556423076 /nfs/dbraw/zinc/42/30/76/556423076.db2.gz MQBMCTAXAXGLGH-AREMUKBSSA-N 1 2 432.520 4.299 50 0 IIAALO COc1cccc(NC(=O)C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)c1 ZINC000012978552 556423081 /nfs/dbraw/zinc/42/30/81/556423081.db2.gz MQBMCTAXAXGLGH-AREMUKBSSA-N 1 2 432.520 4.299 50 0 IIAALO CCc1ccccc1Nc1nc(N)nc(C[N@@H+]2CCC[C@H]2c2ccc(OC)cc2OC)n1 ZINC000013016117 556438045 /nfs/dbraw/zinc/43/80/45/556438045.db2.gz ARNITZYKYVSIJI-FQEVSTJZSA-N 1 2 434.544 4.114 50 0 IIAALO CCc1ccccc1Nc1nc(N)nc(C[N@H+]2CCC[C@H]2c2ccc(OC)cc2OC)n1 ZINC000013016117 556438049 /nfs/dbraw/zinc/43/80/49/556438049.db2.gz ARNITZYKYVSIJI-FQEVSTJZSA-N 1 2 434.544 4.114 50 0 IIAALO COc1ccc(-c2csc(NC(=O)C[N@H+](C)Cc3ccccc3N3CCCC3)n2)cc1 ZINC000013126939 556475475 /nfs/dbraw/zinc/47/54/75/556475475.db2.gz LOPCHVQGHPWHJS-UHFFFAOYSA-N 1 2 436.581 4.489 50 0 IIAALO COc1ccc(-c2csc(NC(=O)C[N@@H+](C)Cc3ccccc3N3CCCC3)n2)cc1 ZINC000013126939 556475479 /nfs/dbraw/zinc/47/54/79/556475479.db2.gz LOPCHVQGHPWHJS-UHFFFAOYSA-N 1 2 436.581 4.489 50 0 IIAALO Cc1nc(COc2ccc(F)cc2)sc1C(=O)Nc1nc(C[NH+]2CCCC2)cs1 ZINC000032895989 556515818 /nfs/dbraw/zinc/51/58/18/556515818.db2.gz ULZQKJRBWUVIFT-UHFFFAOYSA-N 1 2 432.546 4.474 50 0 IIAALO O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2)N(Cc1ccccc1)CC(F)(F)F ZINC000015301179 556516578 /nfs/dbraw/zinc/51/65/78/556516578.db2.gz GHCDLRHSVBXEQQ-IBGZPJMESA-N 1 2 434.458 4.186 50 0 IIAALO O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2)N(Cc1ccccc1)CC(F)(F)F ZINC000015301179 556516579 /nfs/dbraw/zinc/51/65/79/556516579.db2.gz GHCDLRHSVBXEQQ-IBGZPJMESA-N 1 2 434.458 4.186 50 0 IIAALO C[N@@H+]1C[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000013626786 556537364 /nfs/dbraw/zinc/53/73/64/556537364.db2.gz OUTUFTUYHVIXOP-QATBIIFWSA-N 1 2 435.886 4.250 50 0 IIAALO C[N@H+]1C[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000013626786 556537367 /nfs/dbraw/zinc/53/73/67/556537367.db2.gz OUTUFTUYHVIXOP-QATBIIFWSA-N 1 2 435.886 4.250 50 0 IIAALO COC(=O)Cn1ncc2c1nc[nH+]c2N[C@@H](CC(C)C)c1ccccc1OCC(C)C ZINC000072307349 556562340 /nfs/dbraw/zinc/56/23/40/556562340.db2.gz FCSAWSKWFMDYBN-IBGZPJMESA-N 1 2 425.533 4.233 50 0 IIAALO CC(=O)[C@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000016035094 556577457 /nfs/dbraw/zinc/57/74/57/556577457.db2.gz FLYYNCKUNAHYMJ-FUMNGEBKSA-N 1 2 427.287 4.098 50 0 IIAALO CC(=O)[C@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000016035094 556577460 /nfs/dbraw/zinc/57/74/60/556577460.db2.gz FLYYNCKUNAHYMJ-FUMNGEBKSA-N 1 2 427.287 4.098 50 0 IIAALO COc1ccc([C@H](NC(=O)CSc2ccc(Br)cc2)c2[nH+]ccn2C)cc1 ZINC000016473846 556609917 /nfs/dbraw/zinc/60/99/17/556609917.db2.gz APFDRDDWRWNHBM-IBGZPJMESA-N 1 2 446.370 4.189 50 0 IIAALO COc1ccccc1[C@@H]1C[N@H+](CC(=O)NCc2cccc(F)c2F)Cc2ccccc2O1 ZINC000039413274 556628722 /nfs/dbraw/zinc/62/87/22/556628722.db2.gz SKJRQVCPRJUNMF-QHCPKHFHSA-N 1 2 438.474 4.226 50 0 IIAALO COc1ccccc1[C@@H]1C[N@@H+](CC(=O)NCc2cccc(F)c2F)Cc2ccccc2O1 ZINC000039413274 556628724 /nfs/dbraw/zinc/62/87/24/556628724.db2.gz SKJRQVCPRJUNMF-QHCPKHFHSA-N 1 2 438.474 4.226 50 0 IIAALO Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CC[NH+](CCSc2ccccc2)CC1 ZINC000032932439 556675647 /nfs/dbraw/zinc/67/56/47/556675647.db2.gz HMOZHJCXDJYVLS-UHFFFAOYSA-N 1 2 434.609 4.098 50 0 IIAALO O=c1cc(C[N@@H+]2CCC[C@H]2c2nc3ccccc3s2)nc2ccc(Br)cn12 ZINC000058160431 556764476 /nfs/dbraw/zinc/76/44/76/556764476.db2.gz SHPFFMNAVLIVRF-INIZCTEOSA-N 1 2 441.354 4.404 50 0 IIAALO O=c1cc(C[N@H+]2CCC[C@H]2c2nc3ccccc3s2)nc2ccc(Br)cn12 ZINC000058160431 556764478 /nfs/dbraw/zinc/76/44/78/556764478.db2.gz SHPFFMNAVLIVRF-INIZCTEOSA-N 1 2 441.354 4.404 50 0 IIAALO CCOc1ccc(NC(=O)C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C)cc1OCC ZINC000005354242 556767494 /nfs/dbraw/zinc/76/74/94/556767494.db2.gz UOQKHNPCGPPCCQ-INIZCTEOSA-N 1 2 428.529 4.059 50 0 biogenic IIAALO CCOc1ccc(NC(=O)C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C)cc1OCC ZINC000005354242 556767496 /nfs/dbraw/zinc/76/74/96/556767496.db2.gz UOQKHNPCGPPCCQ-INIZCTEOSA-N 1 2 428.529 4.059 50 0 biogenic IIAALO Cc1sc2nc(SCc3ccc(C)cc3)n(CCC[NH+]3CCOCC3)c(=O)c2c1C ZINC000019639152 556836754 /nfs/dbraw/zinc/83/67/54/556836754.db2.gz GZVPOOCFTWUTMH-UHFFFAOYSA-N 1 2 443.638 4.398 50 0 IIAALO COc1ccc(NC(=O)C[N@H+](C)[C@@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1 ZINC000008729143 556843798 /nfs/dbraw/zinc/84/37/98/556843798.db2.gz XFFPVJHEOZEWOT-KBPBESRZSA-N 1 2 438.355 4.138 50 0 IIAALO COc1ccc(NC(=O)C[N@@H+](C)[C@@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1 ZINC000008729143 556843802 /nfs/dbraw/zinc/84/38/02/556843802.db2.gz XFFPVJHEOZEWOT-KBPBESRZSA-N 1 2 438.355 4.138 50 0 IIAALO Cc1cccn2c(C[NH2+][C@@H](C)c3nc(-c4ccccc4)no3)c(C(=O)N3CCCCC3)nc12 ZINC000019787414 556914103 /nfs/dbraw/zinc/91/41/03/556914103.db2.gz QVJHCVUFVCNQSB-SFHVURJKSA-N 1 2 444.539 4.170 50 0 IIAALO COc1ccc(-c2nc(CN3CC[NH+](Cc4ccccc4OC)CC3)c(C)o2)c(F)c1 ZINC000019789430 556914601 /nfs/dbraw/zinc/91/46/01/556914601.db2.gz RHGXEBZCFCSSRF-UHFFFAOYSA-N 1 2 425.504 4.124 50 0 IIAALO COc1ccc(C)cc1S(=O)(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019800194 556917407 /nfs/dbraw/zinc/91/74/07/556917407.db2.gz PWGBWCOSZFJMHU-UHFFFAOYSA-N 1 2 436.577 4.100 50 0 IIAALO CC[N@@H+]1CCc2nc3sc(C(=O)Nc4ccccc4OC(F)(F)F)c(N)c3cc2C1 ZINC000019853405 556931172 /nfs/dbraw/zinc/93/11/72/556931172.db2.gz POOWTMLWOMWRTI-UHFFFAOYSA-N 1 2 436.459 4.407 50 0 aggregator IIAALO CC[N@H+]1CCc2nc3sc(C(=O)Nc4ccccc4OC(F)(F)F)c(N)c3cc2C1 ZINC000019853405 556931174 /nfs/dbraw/zinc/93/11/74/556931174.db2.gz POOWTMLWOMWRTI-UHFFFAOYSA-N 1 2 436.459 4.407 50 0 aggregator IIAALO Cc1c(C(=O)N2CC[NH+](C(C)C)CC2)sc2ncnc(N[C@@H](C)c3cccs3)c12 ZINC000020256864 557003623 /nfs/dbraw/zinc/00/36/23/557003623.db2.gz XACOAXWRIKAULA-HNNXBMFYSA-N 1 2 429.615 4.401 50 0 IIAALO CCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000023153803 557028743 /nfs/dbraw/zinc/02/87/43/557028743.db2.gz YKDMBWDCRFYHJS-UHFFFAOYSA-N 1 2 435.549 4.056 50 0 IIAALO CCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@H+](Cc2ccccc2)C3)cc1 ZINC000023153803 557028746 /nfs/dbraw/zinc/02/87/46/557028746.db2.gz YKDMBWDCRFYHJS-UHFFFAOYSA-N 1 2 435.549 4.056 50 0 IIAALO CC[NH+](CC)Cc1nc(C2(NC(=O)COc3ccc(Cl)cc3Cl)CCCC2)no1 ZINC000048308876 557059593 /nfs/dbraw/zinc/05/95/93/557059593.db2.gz RBIACBGXMWSNDY-UHFFFAOYSA-N 1 2 441.359 4.183 50 0 IIAALO Cc1cc(NCC[NH+]2CCOCC2)n2nc(C(F)(F)F)c(-c3ccccc3Cl)c2n1 ZINC000023118914 557064519 /nfs/dbraw/zinc/06/45/19/557064519.db2.gz QXOBFHOYXAZZIK-UHFFFAOYSA-N 1 2 439.869 4.121 50 0 IIAALO CSc1ccc(C[N@H+](C)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 ZINC000023384775 557090381 /nfs/dbraw/zinc/09/03/81/557090381.db2.gz AGZUUSQXGPFWAH-UHFFFAOYSA-N 1 2 431.561 4.293 50 0 IIAALO CSc1ccc(C[N@@H+](C)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 ZINC000023384775 557090383 /nfs/dbraw/zinc/09/03/83/557090383.db2.gz AGZUUSQXGPFWAH-UHFFFAOYSA-N 1 2 431.561 4.293 50 0 IIAALO O=C(C[NH+]1CCC(c2nc(-c3cccc(F)c3)no2)CC1)Nc1ccc(F)c(Cl)c1 ZINC000049403366 557098921 /nfs/dbraw/zinc/09/89/21/557098921.db2.gz BIKRWHUMZCCJKC-UHFFFAOYSA-N 1 2 432.858 4.486 50 0 IIAALO Cn1cc[nH+]c1[C@H](NC(=O)CCC(=O)c1ccc(Br)cc1)c1cccc(F)c1 ZINC000023779122 557116039 /nfs/dbraw/zinc/11/60/39/557116039.db2.gz GEBFDJJYFXYPAB-HXUWFJFHSA-N 1 2 444.304 4.190 50 0 IIAALO COc1ccc(C[NH+]2CCN(C(=O)CSc3ccc4ccccc4c3)CC2)cc1OC ZINC000023873069 557121968 /nfs/dbraw/zinc/12/19/68/557121968.db2.gz DUUGVVBQNLMIGP-UHFFFAOYSA-N 1 2 436.577 4.294 50 0 IIAALO COc1cc(OC)cc([C@H](NC(=O)c2cc(Cl)sc2Cl)c2[nH+]ccn2C)c1 ZINC000024024123 557132312 /nfs/dbraw/zinc/13/23/12/557132312.db2.gz RWIDTEMGQLVITQ-HNNXBMFYSA-N 1 2 426.325 4.325 50 0 IIAALO CC(C)CN(CC(C)C)C(=O)C[N@H+](Cc1ccco1)Cc1ccc(C(=O)NC2CC2)cc1 ZINC000024777339 557167023 /nfs/dbraw/zinc/16/70/23/557167023.db2.gz RCTHUPOGMKJJED-UHFFFAOYSA-N 1 2 439.600 4.315 50 0 IIAALO CC(C)CN(CC(C)C)C(=O)C[N@@H+](Cc1ccco1)Cc1ccc(C(=O)NC2CC2)cc1 ZINC000024777339 557167025 /nfs/dbraw/zinc/16/70/25/557167025.db2.gz RCTHUPOGMKJJED-UHFFFAOYSA-N 1 2 439.600 4.315 50 0 IIAALO Cc1ccccc1C(=O)N[C@H](C(=O)Nc1nc(C[N@@H+]2CCC[C@H](C)C2)cs1)C(C)C ZINC000024886578 557176862 /nfs/dbraw/zinc/17/68/62/557176862.db2.gz RJCJSUBLWUVZNM-JXFKEZNVSA-N 1 2 428.602 4.077 50 0 IIAALO Cc1ccccc1C(=O)N[C@H](C(=O)Nc1nc(C[N@H+]2CCC[C@H](C)C2)cs1)C(C)C ZINC000024886578 557176867 /nfs/dbraw/zinc/17/68/67/557176867.db2.gz RJCJSUBLWUVZNM-JXFKEZNVSA-N 1 2 428.602 4.077 50 0 IIAALO CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccc(-n2cc[nH+]c2)nc1 ZINC000024912315 557178665 /nfs/dbraw/zinc/17/86/65/557178665.db2.gz QCKPSJJXHUPRFU-UHFFFAOYSA-N 1 2 432.311 4.065 50 0 IIAALO O=C(NC1CC[NH+](Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1)c1ccccc1 ZINC000025437739 557209705 /nfs/dbraw/zinc/20/97/05/557209705.db2.gz MZRJBKXEMHDEAN-UHFFFAOYSA-N 1 2 430.430 4.150 50 0 IIAALO COc1ccc(OCCNC(=O)c2ccccc2OCc2cn3cccc(C)c3[nH+]2)cc1 ZINC000011003122 557238671 /nfs/dbraw/zinc/23/86/71/557238671.db2.gz GZNVWDQBAOCBEZ-UHFFFAOYSA-N 1 2 431.492 4.039 50 0 IIAALO COc1cc(C[N@H+](C)[C@H](C)c2nc(N)nc(Nc3ccccc3)n2)ccc1OC(F)F ZINC000027350867 557260888 /nfs/dbraw/zinc/26/08/88/557260888.db2.gz UXBTZSZUAWFCSW-CYBMUJFWSA-N 1 2 430.459 4.000 50 0 IIAALO COc1cc(C[N@@H+](C)[C@H](C)c2nc(N)nc(Nc3ccccc3)n2)ccc1OC(F)F ZINC000027350867 557260892 /nfs/dbraw/zinc/26/08/92/557260892.db2.gz UXBTZSZUAWFCSW-CYBMUJFWSA-N 1 2 430.459 4.000 50 0 IIAALO CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(C(=S)Nc3ccc(OC)cc3)CC2)N(C[C@@H](C)CC)C1=O ZINC000104949798 557467276 /nfs/dbraw/zinc/46/72/76/557467276.db2.gz JYEWJBAJIULCDQ-UEXGIBASSA-N 1 2 446.661 4.077 50 0 IIAALO C[C@H](C[N@@H+]1CCO[C@@H](c2nccs2)C1)C(=O)c1ccccc1NC(=O)OC(C)(C)C ZINC000240465886 557845559 /nfs/dbraw/zinc/84/55/59/557845559.db2.gz GBCXJLBAJTWJGL-CRAIPNDOSA-N 1 2 431.558 4.382 50 0 IIAALO C[C@H](C[N@H+]1CCO[C@@H](c2nccs2)C1)C(=O)c1ccccc1NC(=O)OC(C)(C)C ZINC000240465886 557845560 /nfs/dbraw/zinc/84/55/60/557845560.db2.gz GBCXJLBAJTWJGL-CRAIPNDOSA-N 1 2 431.558 4.382 50 0 IIAALO CC1CC[NH+](c2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CCS4)cc2)CC1 ZINC000015731072 568813855 /nfs/dbraw/zinc/81/38/55/568813855.db2.gz BGDDGAMLGBOLML-UHFFFAOYSA-N 1 2 431.583 4.158 50 0 IIAALO O=C(NC[C@@H](c1cccnc1)[N@@H+]1CCc2ccccc2C1)c1cccc(Br)c1 ZINC000015882564 568857018 /nfs/dbraw/zinc/85/70/18/568857018.db2.gz MAADQSNEAAVTBB-QFIPXVFZSA-N 1 2 436.353 4.374 50 0 IIAALO O=C(NC[C@@H](c1cccnc1)[N@H+]1CCc2ccccc2C1)c1cccc(Br)c1 ZINC000015882564 568857019 /nfs/dbraw/zinc/85/70/19/568857019.db2.gz MAADQSNEAAVTBB-QFIPXVFZSA-N 1 2 436.353 4.374 50 0 IIAALO O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000245240305 568913327 /nfs/dbraw/zinc/91/33/27/568913327.db2.gz QUFLEUJBTUSCEY-CZYKHXBRSA-N 1 2 432.545 4.275 50 0 IIAALO O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000245240305 568913328 /nfs/dbraw/zinc/91/33/28/568913328.db2.gz QUFLEUJBTUSCEY-CZYKHXBRSA-N 1 2 432.545 4.275 50 0 IIAALO O=S(=O)(NCCn1c2ccccc2[nH+]c1CCc1ccccc1)c1ccc(F)c(F)c1 ZINC000064888184 568979381 /nfs/dbraw/zinc/97/93/81/568979381.db2.gz BCMCNCRSPSWKSY-UHFFFAOYSA-N 1 2 441.503 4.078 50 0 IIAALO Cc1ccc(F)cc1S(=O)(=O)NCCn1c2ccccc2[nH+]c1CCc1ccccc1 ZINC000064888181 568979409 /nfs/dbraw/zinc/97/94/09/568979409.db2.gz DWLNDJHTVCCBAC-UHFFFAOYSA-N 1 2 437.540 4.248 50 0 IIAALO C[C@@H](NC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccccc2)CC1)c1ccccc1 ZINC000036310446 568996672 /nfs/dbraw/zinc/99/66/72/568996672.db2.gz UILXMGNRIVPOCE-YKSBVNFPSA-N 1 2 434.584 4.272 50 0 IIAALO O=C(Nc1ccc(Cl)cc1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2F)CC1 ZINC000036311260 568997066 /nfs/dbraw/zinc/99/70/66/568997066.db2.gz QQTHSWHYVFIOOT-QFIPXVFZSA-N 1 2 443.950 4.434 50 0 IIAALO O=C(Nc1ccc(F)cc1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000036311200 568997201 /nfs/dbraw/zinc/99/72/01/568997201.db2.gz DHTPZKJPARUQFM-QFIPXVFZSA-N 1 2 443.950 4.434 50 0 IIAALO COc1cccc(CNC(=O)N2CCC[C@@]3(C2)Nc2ccccc2NC3=[NH+]C(C)(C)C)c1 ZINC000065260145 569124987 /nfs/dbraw/zinc/12/49/87/569124987.db2.gz XOYBZKOLWCJPDC-VWLOTQADSA-N 1 2 435.572 4.283 50 0 IIAALO CC(C)(C)[NH+]=C1Nc2ccccc2N[C@@]12CCCN(C(=O)COc1ccc(F)c(F)c1)C2 ZINC000065260134 569125046 /nfs/dbraw/zinc/12/50/46/569125046.db2.gz UKHPKJPXRWMMEM-XMMPIXPASA-N 1 2 442.510 4.249 50 0 IIAALO Cc1nc(-n2ccnc2)cc(Nc2ccc(NC(=O)Nc3ccc4c(c3)OCCO4)cc2)[nH+]1 ZINC000036705852 569134536 /nfs/dbraw/zinc/13/45/36/569134536.db2.gz FJBBKQILULJULQ-UHFFFAOYSA-N 1 2 443.467 4.130 50 0 IIAALO Cc1cc(C(=O)N(CCC[NH+]2CCOCC2)c2nc3c(s2)c(C)ccc3C)c(C)o1 ZINC000036707377 569134644 /nfs/dbraw/zinc/13/46/44/569134644.db2.gz VAVCMSYHKLCOCO-UHFFFAOYSA-N 1 2 427.570 4.492 50 0 IIAALO Cc1nn2c(nc(Nc3ccn(Cc4cn5ccccc5[nH+]4)n3)c3ccccc32)c1Cl ZINC000065536072 569139512 /nfs/dbraw/zinc/13/95/12/569139512.db2.gz KTYMSUIRNZWURG-UHFFFAOYSA-N 1 2 428.887 4.480 50 0 IIAALO COC(=O)c1nc(NCc2[nH+]ccn2CCCc2ccccc2)c(Br)cc1F ZINC000170610857 569145052 /nfs/dbraw/zinc/14/50/52/569145052.db2.gz IUPDDBIHJRHODE-UHFFFAOYSA-N 1 2 447.308 4.211 50 0 IIAALO C[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)NCC1CCCCC1 ZINC000009953811 569151019 /nfs/dbraw/zinc/15/10/19/569151019.db2.gz RLOUZPYESKULJY-HOTGVXAUSA-N 1 2 433.597 4.206 50 0 IIAALO CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CCCC[N@@H+]1Cc1noc(Cc2ccccc2)n1 ZINC000089662067 569160953 /nfs/dbraw/zinc/16/09/53/569160953.db2.gz YDYYUEBKQAIUBI-PMACEKPBSA-N 1 2 426.561 4.414 50 0 IIAALO CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CCCC[N@H+]1Cc1noc(Cc2ccccc2)n1 ZINC000089662067 569160954 /nfs/dbraw/zinc/16/09/54/569160954.db2.gz YDYYUEBKQAIUBI-PMACEKPBSA-N 1 2 426.561 4.414 50 0 IIAALO COc1cc(S(=O)(=O)Nc2ccc(Nc3nc(N(C)C)cc(C)[nH+]3)cc2)c(C)cc1C ZINC000017010314 569170205 /nfs/dbraw/zinc/17/02/05/569170205.db2.gz PZTGKIMQQQZCFQ-UHFFFAOYSA-N 1 2 441.557 4.021 50 0 IIAALO O=c1[nH]c(=S)n(-c2cccc3ccccc32)c(O)c1[C@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000002107585 569181364 /nfs/dbraw/zinc/18/13/64/569181364.db2.gz BIHDBPLZLQXXKS-JOCHJYFZSA-N 1 2 440.528 4.470 50 0 biogenic IIAALO CC(C)(C)OC(=O)N1CC[C@H](C[N@@H+]2CCO[C@@H](c3cccc(Br)c3)C2)C1 ZINC000252513909 569189227 /nfs/dbraw/zinc/18/92/27/569189227.db2.gz ARGICGFFXFBWSL-CRAIPNDOSA-N 1 2 425.367 4.079 50 0 IIAALO CC(C)(C)OC(=O)N1CC[C@H](C[N@H+]2CCO[C@@H](c3cccc(Br)c3)C2)C1 ZINC000252513909 569189228 /nfs/dbraw/zinc/18/92/28/569189228.db2.gz ARGICGFFXFBWSL-CRAIPNDOSA-N 1 2 425.367 4.079 50 0 IIAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3ccco3)CC2)c1Cc1c(F)cccc1Cl ZINC000037399376 569194433 /nfs/dbraw/zinc/19/44/33/569194433.db2.gz MFDJGHMFXVQZSW-UHFFFAOYSA-N 1 2 442.922 4.286 50 0 IIAALO CCn1ccnc1[C@@H]([NH2+]Cc1cccc(OC)c1)c1ccc(I)cc1 ZINC000095452949 569368141 /nfs/dbraw/zinc/36/81/41/569368141.db2.gz LWPAEYCZBJRGED-IBGZPJMESA-N 1 2 447.320 4.395 50 0 IIAALO Cc1sc2nc(CN3CCOCC3)nc(NCc3cccc(-c4[nH]cc[nH+]4)c3)c2c1C ZINC000095460519 569369625 /nfs/dbraw/zinc/36/96/25/569369625.db2.gz AMIWHXYEYSIOCN-UHFFFAOYSA-N 1 2 434.569 4.143 50 0 IIAALO Cc1cccn2cc(COc3ccccc3C(=O)N3CC[C@@H](O)c4ccccc4C3)[nH+]c12 ZINC000095467301 569371095 /nfs/dbraw/zinc/37/10/95/569371095.db2.gz ZPXWRKZJYNDBMN-HSZRJFAPSA-N 1 2 427.504 4.301 50 0 IIAALO CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)NC(C)C)CC2)c1Cc1cccc(Cl)c1 ZINC000096316764 569392822 /nfs/dbraw/zinc/39/28/22/569392822.db2.gz IGNAYLJEEMKYPN-UHFFFAOYSA-N 1 2 442.007 4.401 50 0 IIAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)c3ccco3)CC2)c1Cc1ccc(F)cc1 ZINC000096317020 569392975 /nfs/dbraw/zinc/39/29/75/569392975.db2.gz GRFINAYDBZYMAV-UHFFFAOYSA-N 1 2 436.531 4.448 50 0 IIAALO CCOC(=O)C1C(C[N@H+]2CC=C(c3ccccc3)CC2)=NC(=O)N[C@H]1c1ccc(CC)cc1 ZINC000057478429 569435905 /nfs/dbraw/zinc/43/59/05/569435905.db2.gz YMENRVPZXBNORW-VWLOTQADSA-N 1 2 445.563 4.209 50 0 IIAALO CCOC(=O)C1C(C[N@@H+]2CC=C(c3ccccc3)CC2)=NC(=O)N[C@H]1c1ccc(CC)cc1 ZINC000057478429 569435906 /nfs/dbraw/zinc/43/59/06/569435906.db2.gz YMENRVPZXBNORW-VWLOTQADSA-N 1 2 445.563 4.209 50 0 IIAALO CCOC(=O)C1=C(C[N@H+]2CC=C(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(CC)cc1 ZINC000057478429 569435907 /nfs/dbraw/zinc/43/59/07/569435907.db2.gz YMENRVPZXBNORW-VWLOTQADSA-N 1 2 445.563 4.209 50 0 IIAALO CCOC(=O)C1=C(C[N@@H+]2CC=C(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(CC)cc1 ZINC000057478429 569435908 /nfs/dbraw/zinc/43/59/08/569435908.db2.gz YMENRVPZXBNORW-VWLOTQADSA-N 1 2 445.563 4.209 50 0 IIAALO CCn1c2ccccc2c2cc(NC(=O)C[NH+]3CCN(c4ccc(O)cc4)CC3)ccc21 ZINC000058162338 569449314 /nfs/dbraw/zinc/44/93/14/569449314.db2.gz DMHYRRBGDODUPO-UHFFFAOYSA-N 1 2 428.536 4.281 50 0 IIAALO Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)Nc1nc(C[NH+]2CCCCC2)cs1 ZINC000008184474 569462421 /nfs/dbraw/zinc/46/24/21/569462421.db2.gz SGWUDZFOIDCRBC-HXUWFJFHSA-N 1 2 428.602 4.221 50 0 IIAALO C[NH+]1CCN(C(=O)c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3c2)CC1 ZINC000008411855 569464092 /nfs/dbraw/zinc/46/40/92/569464092.db2.gz LBBGYOCJQODCTG-UHFFFAOYSA-N 1 2 426.520 4.197 50 0 IIAALO CCOc1ccccc1CNc1c(C(=O)N2CCOCC2)c[nH+]c2ccc(Cl)cc21 ZINC000067288332 569467391 /nfs/dbraw/zinc/46/73/91/569467391.db2.gz UCDSIIBOOMOYFR-UHFFFAOYSA-N 1 2 425.916 4.371 50 0 IIAALO CC(=O)c1ccc(N2CCN(c3c(C(=O)N4CCCC4)c[nH+]c4ccc(F)cc43)CC2)cc1 ZINC000067288006 569467403 /nfs/dbraw/zinc/46/74/03/569467403.db2.gz XCCWKYWBXXSMLV-UHFFFAOYSA-N 1 2 446.526 4.139 50 0 IIAALO COc1ccc(C[NH+]2CCN(C(=O)C3(c4ccc(Cl)cc4)CCC3)CC2)cc1OC ZINC000038758397 569468848 /nfs/dbraw/zinc/46/88/48/569468848.db2.gz SXPZHQYAYATBNY-UHFFFAOYSA-N 1 2 428.960 4.123 50 0 IIAALO Cc1nc(SCC(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)[nH]c1Cc1ccccc1 ZINC000008720177 569471520 /nfs/dbraw/zinc/47/15/20/569471520.db2.gz XWZWXVILDQHXEO-QGZVFWFLSA-N 1 2 431.565 4.464 50 0 IIAALO Cc1[nH]c(SCC(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)nc1Cc1ccccc1 ZINC000008720177 569471521 /nfs/dbraw/zinc/47/15/21/569471521.db2.gz XWZWXVILDQHXEO-QGZVFWFLSA-N 1 2 431.565 4.464 50 0 IIAALO Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCCc1c[nH+]c[nH]1)occ3-c1ccccc1 ZINC000008791913 569476363 /nfs/dbraw/zinc/47/63/63/569476363.db2.gz SGLVYYQSLGCDOQ-UHFFFAOYSA-N 1 2 427.460 4.139 50 0 biogenic IIAALO Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCCc1c[nH]c[nH+]1)occ3-c1ccccc1 ZINC000008791913 569476364 /nfs/dbraw/zinc/47/63/64/569476364.db2.gz SGLVYYQSLGCDOQ-UHFFFAOYSA-N 1 2 427.460 4.139 50 0 biogenic IIAALO Cn1cc[nH+]c1[C@H](NC(=O)[C@H]1CCCN(c2ncccc2Cl)C1)c1ccc(Cl)cc1 ZINC000040134966 569490638 /nfs/dbraw/zinc/49/06/38/569490638.db2.gz AOQXQNFAISADLY-QFBILLFUSA-N 1 2 444.366 4.244 50 0 IIAALO Cc1cc(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n(-c2ccc(C)cc2)n1 ZINC000008981620 569494457 /nfs/dbraw/zinc/49/44/57/569494457.db2.gz GQFKZQAYSITDBC-JOCHJYFZSA-N 1 2 446.551 4.426 50 0 IIAALO Cc1cc(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n(-c2ccc(C)cc2)n1 ZINC000008981620 569494458 /nfs/dbraw/zinc/49/44/58/569494458.db2.gz GQFKZQAYSITDBC-JOCHJYFZSA-N 1 2 446.551 4.426 50 0 IIAALO CCOc1ccc(NC(=O)C[N@@H+]2CCc3cc4c(cc3[C@H]2C)OCCCO4)cc1OCC ZINC000009129419 569505704 /nfs/dbraw/zinc/50/57/04/569505704.db2.gz OQNXEAJVPGOSNC-QGZVFWFLSA-N 1 2 440.540 4.203 50 0 IIAALO CCOc1ccc(NC(=O)C[N@H+]2CCc3cc4c(cc3[C@H]2C)OCCCO4)cc1OCC ZINC000009129419 569505705 /nfs/dbraw/zinc/50/57/05/569505705.db2.gz OQNXEAJVPGOSNC-QGZVFWFLSA-N 1 2 440.540 4.203 50 0 IIAALO COc1cc2c(cc1OC)C[N@H+](CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC2 ZINC000009303023 569520974 /nfs/dbraw/zinc/52/09/74/569520974.db2.gz ITTQNTSMIFPBCB-UHFFFAOYSA-N 1 2 428.838 4.373 50 0 IIAALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC2 ZINC000009303023 569520975 /nfs/dbraw/zinc/52/09/75/569520975.db2.gz ITTQNTSMIFPBCB-UHFFFAOYSA-N 1 2 428.838 4.373 50 0 IIAALO C[C@@H](NC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009466665 569538267 /nfs/dbraw/zinc/53/82/67/569538267.db2.gz DUOGCIVBPBKGDD-CQSZACIVSA-N 1 2 438.940 4.348 50 0 IIAALO C[C@@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)Nc1ccccc1F ZINC000009670292 569558284 /nfs/dbraw/zinc/55/82/84/569558284.db2.gz ASKGMSIQDCNTDH-UONOGXRCSA-N 1 2 431.512 4.287 50 0 IIAALO CCN(C(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C1CCCCC1 ZINC000009953330 569574672 /nfs/dbraw/zinc/57/46/72/569574672.db2.gz KGFWNDBUCLKMPG-MRXNPFEDSA-N 1 2 433.597 4.302 50 0 IIAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1ccc(OCc2cn3cccc(C)c3n2)cc1 ZINC000010356110 569581434 /nfs/dbraw/zinc/58/14/34/569581434.db2.gz DTYYPSDPYHNACU-UHFFFAOYSA-N 1 2 439.519 4.310 50 0 IIAALO O=C(Cn1ccc2c1cc[nH+]c2SCc1ccccc1)NCc1ccc2c(c1)OCO2 ZINC000033298613 569587471 /nfs/dbraw/zinc/58/74/71/569587471.db2.gz GTKUCEDNMWGZIV-UHFFFAOYSA-N 1 2 431.517 4.374 50 0 IIAALO Cc1ccc(Sc2ncccc2C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)cc1C ZINC000008938305 132298452 /nfs/dbraw/zinc/29/84/52/132298452.db2.gz SKAFJKWFOKUGDG-UHFFFAOYSA-N 1 2 434.565 4.011 50 0 IIAALO CCc1ccc(NC(=O)CCC(=O)Nc2ccc3[nH+]c(N4CCOCC4)cc(C)c3c2)cc1 ZINC000009597567 132322819 /nfs/dbraw/zinc/32/28/19/132322819.db2.gz FTVWDQZSEOVKBO-UHFFFAOYSA-N 1 2 446.551 4.300 50 0 IIAALO O=C(NC[C@H](c1cccs1)c1c[nH]c2ccccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000010467307 132335809 /nfs/dbraw/zinc/33/58/09/132335809.db2.gz SIMGOCIATWHKDW-FQEVSTJZSA-N 1 2 431.565 4.288 50 0 IIAALO CC(C)Oc1ccc(C[N@@H+]2CCc3nc(N4CCN(c5ccccc5)CC4)ncc3C2)cc1 ZINC000021039674 519779084 /nfs/dbraw/zinc/77/90/84/519779084.db2.gz HUYAFTHXOUCGAB-UHFFFAOYSA-N 1 2 443.595 4.149 50 0 IIAALO CC(C)Oc1ccc(C[N@H+]2CCc3nc(N4CCN(c5ccccc5)CC4)ncc3C2)cc1 ZINC000021039674 519779085 /nfs/dbraw/zinc/77/90/85/519779085.db2.gz HUYAFTHXOUCGAB-UHFFFAOYSA-N 1 2 443.595 4.149 50 0 IIAALO CC(C)Sc1nc2c3c(sc2c(SCC[NH+]2CCOCC2)n1)CC(C)(C)OC3 ZINC000020590374 519788584 /nfs/dbraw/zinc/78/85/84/519788584.db2.gz HXTLOBASELFTGO-UHFFFAOYSA-N 1 2 439.672 4.467 50 0 IIAALO CCOC(=O)C1=C(C[N@H+](Cc2ccco2)C2CCCC2)NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000020560338 520508050 /nfs/dbraw/zinc/50/80/50/520508050.db2.gz KTGIGYRLXKIITI-QHCPKHFHSA-N 1 2 437.540 4.204 50 0 IIAALO CCOC(=O)C1=C(C[N@@H+](Cc2ccco2)C2CCCC2)NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000020560338 520508056 /nfs/dbraw/zinc/50/80/56/520508056.db2.gz KTGIGYRLXKIITI-QHCPKHFHSA-N 1 2 437.540 4.204 50 0 IIAALO CCOc1ccc(CNC(=O)C[N@H+]2CC=C(c3cnn(-c4ccc(C)c(C)c4)c3)CC2)cc1 ZINC000035404298 520986075 /nfs/dbraw/zinc/98/60/75/520986075.db2.gz JUILWCPMOHBTAT-UHFFFAOYSA-N 1 2 444.579 4.293 50 0 IIAALO CCOc1ccc(CNC(=O)C[N@@H+]2CC=C(c3cnn(-c4ccc(C)c(C)c4)c3)CC2)cc1 ZINC000035404298 520986083 /nfs/dbraw/zinc/98/60/83/520986083.db2.gz JUILWCPMOHBTAT-UHFFFAOYSA-N 1 2 444.579 4.293 50 0 IIAALO CCOC(=O)c1ccccc1NC(=O)c1sc2nc3c(cc2c1N)C[N@H+](C(C)C)CC3 ZINC000012250936 521556730 /nfs/dbraw/zinc/55/67/30/521556730.db2.gz WIUOMVHXHRMCMP-UHFFFAOYSA-N 1 2 438.553 4.074 50 0 IIAALO CCOC(=O)c1ccccc1NC(=O)c1sc2nc3c(cc2c1N)C[N@@H+](C(C)C)CC3 ZINC000012250936 521556734 /nfs/dbraw/zinc/55/67/34/521556734.db2.gz WIUOMVHXHRMCMP-UHFFFAOYSA-N 1 2 438.553 4.074 50 0 IIAALO COc1cc(C[N@@H+]2CCOc3ccc([C@@H](O)Cc4ccccc4)cc3C2)cc(OC)c1OC ZINC000012131719 522388507 /nfs/dbraw/zinc/38/85/07/522388507.db2.gz ITXBDTJDHXOMDP-QHCPKHFHSA-N 1 2 449.547 4.383 50 0 IIAALO COc1cc(C[N@H+]2CCOc3ccc([C@@H](O)Cc4ccccc4)cc3C2)cc(OC)c1OC ZINC000012131719 522388520 /nfs/dbraw/zinc/38/85/20/522388520.db2.gz ITXBDTJDHXOMDP-QHCPKHFHSA-N 1 2 449.547 4.383 50 0 IIAALO C[N@H+](CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)Cc1ccccc1Cl ZINC000012824714 522455475 /nfs/dbraw/zinc/45/54/75/522455475.db2.gz RTGNQAOYEYHZBF-QGZVFWFLSA-N 1 2 425.838 4.078 50 0 IIAALO C[N@@H+](CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)Cc1ccccc1Cl ZINC000012824714 522455483 /nfs/dbraw/zinc/45/54/83/522455483.db2.gz RTGNQAOYEYHZBF-QGZVFWFLSA-N 1 2 425.838 4.078 50 0 IIAALO COc1cc(OC)cc([C@H](NC(=O)Cc2ccc(Cl)c(Cl)c2)c2[nH+]ccn2C)c1 ZINC000012550929 522884589 /nfs/dbraw/zinc/88/45/89/522884589.db2.gz NJWFGAQTCUFURE-FQEVSTJZSA-N 1 2 434.323 4.192 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](Cc1cc(=O)n3c(C)cccc3n1)CC2 ZINC000023882450 523043087 /nfs/dbraw/zinc/04/30/87/523043087.db2.gz IRFSVXCQFJIXSM-VWLOTQADSA-N 1 2 447.560 4.229 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](Cc1cc(=O)n3c(C)cccc3n1)CC2 ZINC000023882450 523043101 /nfs/dbraw/zinc/04/31/01/523043101.db2.gz IRFSVXCQFJIXSM-VWLOTQADSA-N 1 2 447.560 4.229 50 0 IIAALO CC[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2c(=O)[nH]c(=S)n(-c3ccc(OC)cc3)c2O)[NH2+]1 ZINC000012895494 523588795 /nfs/dbraw/zinc/58/87/95/523588795.db2.gz PKELPGGWOLFROF-LRTDBIEQSA-N 1 2 448.548 4.104 50 0 biogenic IIAALO COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1 ZINC000022767488 523848906 /nfs/dbraw/zinc/84/89/06/523848906.db2.gz GOVYVXJIQYVXHJ-OAQYLSRUSA-N 1 2 442.606 4.143 50 0 IIAALO COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccsc1)[N@H+]1CCc2ccccc2C1 ZINC000022767488 523848916 /nfs/dbraw/zinc/84/89/16/523848916.db2.gz GOVYVXJIQYVXHJ-OAQYLSRUSA-N 1 2 442.606 4.143 50 0 IIAALO CCc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(N4CCCC4)cc(C)[nH+]3)cc2)cc1 ZINC000022698452 524016396 /nfs/dbraw/zinc/01/63/96/524016396.db2.gz INDDGOSDVLYBEB-UHFFFAOYSA-N 1 2 437.569 4.492 50 0 IIAALO COc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2CNC(=O)C2CCCC2)cc1 ZINC000036048260 524038660 /nfs/dbraw/zinc/03/86/60/524038660.db2.gz OKGLUIHKAGYSEC-HSZRJFAPSA-N 1 2 438.568 4.118 50 0 IIAALO COc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2CNC(=O)C2CCCC2)cc1 ZINC000036048260 524038663 /nfs/dbraw/zinc/03/86/63/524038663.db2.gz OKGLUIHKAGYSEC-HSZRJFAPSA-N 1 2 438.568 4.118 50 0 IIAALO Cc1cccc(-n2c(=S)n(C[N@@H+]3CCC[C@@H]3c3cccs3)nc2N2CCOCC2)c1 ZINC000012552209 524138052 /nfs/dbraw/zinc/13/80/52/524138052.db2.gz ANPCCCOLPQRKHV-LJQANCHMSA-N 1 2 441.626 4.404 50 0 IIAALO Cc1cccc(-n2c(=S)n(C[N@H+]3CCC[C@@H]3c3cccs3)nc2N2CCOCC2)c1 ZINC000012552209 524138056 /nfs/dbraw/zinc/13/80/56/524138056.db2.gz ANPCCCOLPQRKHV-LJQANCHMSA-N 1 2 441.626 4.404 50 0 IIAALO C[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000021577211 524257415 /nfs/dbraw/zinc/25/74/15/524257415.db2.gz XAPIDUKOUKNMKW-MOTZXUDYSA-N 1 2 433.474 4.243 50 0 IIAALO Cc1cc(C)c(NC(=O)C(=O)NC[C@@H](c2ccco2)[N@@H+]2CCc3ccccc3C2)c(C)c1 ZINC000022907596 524278146 /nfs/dbraw/zinc/27/81/46/524278146.db2.gz VPLGBBLCUNBUKP-QFIPXVFZSA-N 1 2 431.536 4.059 50 0 IIAALO Cc1cc(C)c(NC(=O)C(=O)NC[C@@H](c2ccco2)[N@H+]2CCc3ccccc3C2)c(C)c1 ZINC000022907596 524278158 /nfs/dbraw/zinc/27/81/58/524278158.db2.gz VPLGBBLCUNBUKP-QFIPXVFZSA-N 1 2 431.536 4.059 50 0 IIAALO Cc1cccc(NC(=O)C[N@@H+]2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 ZINC000012866289 524591886 /nfs/dbraw/zinc/59/18/86/524591886.db2.gz XFNHZNNTQYCYOR-UHFFFAOYSA-N 1 2 426.870 4.213 50 0 IIAALO Cc1cccc(NC(=O)C[N@H+]2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 ZINC000012866289 524591895 /nfs/dbraw/zinc/59/18/95/524591895.db2.gz XFNHZNNTQYCYOR-UHFFFAOYSA-N 1 2 426.870 4.213 50 0 IIAALO C[C@@H]1CCc2c(sc3nc(SCC[NH+]4CCOCC4)n(C4CCCC4)c(=O)c32)C1 ZINC000012814279 524726398 /nfs/dbraw/zinc/72/63/98/524726398.db2.gz VTUIPEAIVLPLFS-OAHLLOKOSA-N 1 2 433.643 4.122 50 0 IIAALO COc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)[N@@H+]2CCc3ccccc3C2)cc1C ZINC000022767475 525064817 /nfs/dbraw/zinc/06/48/17/525064817.db2.gz BJFLNSIUDGMMEF-JOCHJYFZSA-N 1 2 442.606 4.143 50 0 IIAALO COc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)[N@H+]2CCc3ccccc3C2)cc1C ZINC000022767475 525064825 /nfs/dbraw/zinc/06/48/25/525064825.db2.gz BJFLNSIUDGMMEF-JOCHJYFZSA-N 1 2 442.606 4.143 50 0 IIAALO C[C@H](Nc1nc(N2CCN(C(=O)c3ccco3)CC2)[nH+]c2ccccc21)c1ccccc1 ZINC000041153797 525679758 /nfs/dbraw/zinc/67/97/58/525679758.db2.gz VVBFLLONUUAULW-SFHVURJKSA-N 1 2 427.508 4.358 50 0 IIAALO Cc1c(C)n(Cc2ccc(Cl)cc2)c2ccc(C(=O)NCC[NH+]3CCOCC3)cc12 ZINC000020597581 525686421 /nfs/dbraw/zinc/68/64/21/525686421.db2.gz HSQJTMZXWIDQLT-UHFFFAOYSA-N 1 2 425.960 4.022 50 0 IIAALO C[C@H](Sc1ncnc2c3ccccc3oc21)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000012693732 526006563 /nfs/dbraw/zinc/00/65/63/526006563.db2.gz ADYRHIGKESNEJI-KRWDZBQOSA-N 1 2 432.549 4.201 50 0 IIAALO COc1cccc(NC(=O)CSc2nc(SC)nc3sc4c(c32)CC[N@@H+](C)C4)c1 ZINC000020461596 526177272 /nfs/dbraw/zinc/17/72/72/526177272.db2.gz JPSFPEBENGFCSZ-UHFFFAOYSA-N 1 2 446.623 4.141 50 0 IIAALO COc1cccc(NC(=O)CSc2nc(SC)nc3sc4c(c32)CC[N@H+](C)C4)c1 ZINC000020461596 526177277 /nfs/dbraw/zinc/17/72/77/526177277.db2.gz JPSFPEBENGFCSZ-UHFFFAOYSA-N 1 2 446.623 4.141 50 0 IIAALO O=C(c1cc(-c2ccc(F)cc2)nc2ccccc21)N1CC[NH+](Cc2ccncc2)CC1 ZINC000021445790 526588992 /nfs/dbraw/zinc/58/89/92/526588992.db2.gz LXFMWRHIKPWWAK-UHFFFAOYSA-N 1 2 426.495 4.394 50 0 IIAALO O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1cc2c(cc1Cl)OCO2 ZINC000012921387 526758836 /nfs/dbraw/zinc/75/88/36/526758836.db2.gz QUCUPSASGAIQPB-KRWDZBQOSA-N 1 2 430.888 4.006 50 0 IIAALO O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1cc2c(cc1Cl)OCO2 ZINC000012921387 526758840 /nfs/dbraw/zinc/75/88/40/526758840.db2.gz QUCUPSASGAIQPB-KRWDZBQOSA-N 1 2 430.888 4.006 50 0 IIAALO Cc1nc(COc2ccc(C(=O)N[C@H](c3[nH+]ccn3C)c3cccc(F)c3)cc2)cs1 ZINC000012507186 526905239 /nfs/dbraw/zinc/90/52/39/526905239.db2.gz NJCVPLKXSMQEBO-NRFANRHFSA-N 1 2 436.512 4.423 50 0 IIAALO Cc1nc(COc2ccc(C(=O)N[C@@H](c3[nH+]ccn3C)c3cccc(F)c3)cc2)cs1 ZINC000012507187 526906215 /nfs/dbraw/zinc/90/62/15/526906215.db2.gz NJCVPLKXSMQEBO-OAQYLSRUSA-N 1 2 436.512 4.423 50 0 IIAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1ccc(OCc2cn3ccccc3n2)cc1 ZINC000012535249 527169912 /nfs/dbraw/zinc/16/99/12/527169912.db2.gz NQDQOLZWVPSNOE-UHFFFAOYSA-N 1 2 425.492 4.001 50 0 IIAALO O=S(=O)(Cc1ccc(F)cc1)NC[C@@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1 ZINC000022767573 527191641 /nfs/dbraw/zinc/19/16/41/527191641.db2.gz RMOWATJXLWGEML-QFIPXVFZSA-N 1 2 430.570 4.106 50 0 IIAALO O=S(=O)(Cc1ccc(F)cc1)NC[C@@H](c1ccsc1)[N@H+]1CCc2ccccc2C1 ZINC000022767573 527191645 /nfs/dbraw/zinc/19/16/45/527191645.db2.gz RMOWATJXLWGEML-QFIPXVFZSA-N 1 2 430.570 4.106 50 0 IIAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)NC(C)C)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000034855603 555924355 /nfs/dbraw/zinc/92/43/55/555924355.db2.gz LVXWILFTEKBQII-WAIKUNEKSA-N 1 2 429.536 4.038 50 0 IIAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)NC(C)C)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000034855603 555924357 /nfs/dbraw/zinc/92/43/57/555924357.db2.gz LVXWILFTEKBQII-WAIKUNEKSA-N 1 2 429.536 4.038 50 0 IIAALO CCCN(C)c1cc(CC)[nH+]c(SCc2cccc(C(=O)NC[C@@H]3CCCO3)c2)n1 ZINC000006765332 556103604 /nfs/dbraw/zinc/10/36/04/556103604.db2.gz QVKVKCWZCWQWFN-FQEVSTJZSA-N 1 2 428.602 4.086 50 0 IIAALO Cc1cc(NC(=O)c2sc3nc4c(c(-c5cccs5)c3c2N)C[N@H+](C)CC4)no1 ZINC000009597036 556301866 /nfs/dbraw/zinc/30/18/66/556301866.db2.gz GYFZVURUMASWST-UHFFFAOYSA-N 1 2 425.539 4.144 50 0 IIAALO Cc1cc(NC(=O)c2sc3nc4c(c(-c5cccs5)c3c2N)C[N@@H+](C)CC4)no1 ZINC000009597036 556301869 /nfs/dbraw/zinc/30/18/69/556301869.db2.gz GYFZVURUMASWST-UHFFFAOYSA-N 1 2 425.539 4.144 50 0 IIAALO O=C(c1cc(-c2ccco2)nc2ccccc21)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000014237683 556399951 /nfs/dbraw/zinc/39/99/51/556399951.db2.gz VTJWJXQNVVJGJL-UHFFFAOYSA-N 1 2 439.515 4.388 50 0 IIAALO CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)C[NH+]1C2CCC1CC2 ZINC000012977435 556422496 /nfs/dbraw/zinc/42/24/96/556422496.db2.gz DDAZDVNCVGMRHS-UHFFFAOYSA-N 1 2 444.553 4.174 50 0 IIAALO O=C(NCc1ccccc1Cn1cc[nH+]c1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O ZINC000032860042 556446501 /nfs/dbraw/zinc/44/65/01/556446501.db2.gz WHVMKLLVAKWTRQ-VWLOTQADSA-N 1 2 437.499 4.316 50 0 IIAALO COc1cccc(-n2c(C[N@H+](C)Cc3ccc(O)c(OC)c3)nnc2SCC(C)C)c1 ZINC000014994508 556476963 /nfs/dbraw/zinc/47/69/63/556476963.db2.gz LQCDFUFNZGTWBB-UHFFFAOYSA-N 1 2 442.585 4.370 50 0 IIAALO COc1cccc(-n2c(C[N@@H+](C)Cc3ccc(O)c(OC)c3)nnc2SCC(C)C)c1 ZINC000014994508 556476964 /nfs/dbraw/zinc/47/69/64/556476964.db2.gz LQCDFUFNZGTWBB-UHFFFAOYSA-N 1 2 442.585 4.370 50 0 IIAALO CC[N@H+](CC(=O)Nc1ccccc1OC)Cc1cc(=O)oc2cc(Br)ccc12 ZINC000013130295 556479781 /nfs/dbraw/zinc/47/97/81/556479781.db2.gz FTXPBENDOSCTQO-UHFFFAOYSA-N 1 2 445.313 4.025 50 0 IIAALO CC[N@@H+](CC(=O)Nc1ccccc1OC)Cc1cc(=O)oc2cc(Br)ccc12 ZINC000013130295 556479784 /nfs/dbraw/zinc/47/97/84/556479784.db2.gz FTXPBENDOSCTQO-UHFFFAOYSA-N 1 2 445.313 4.025 50 0 IIAALO C[C@@H](Sc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)c1nc(C(C)(C)C)no1 ZINC000030005787 556488882 /nfs/dbraw/zinc/48/88/82/556488882.db2.gz MQNYCMFNOLSATA-MRXNPFEDSA-N 1 2 426.590 4.456 50 0 IIAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(C)cc3C)C[C@H]2c2ccccc2)CC1 ZINC000036344291 556597045 /nfs/dbraw/zinc/59/70/45/556597045.db2.gz WAPMMZLUWVPJLQ-VWLOTQADSA-N 1 2 447.579 4.256 50 0 IIAALO O=C(Nc1nc(C[NH+]2CCCC2)cs1)c1ccc(-c2ccc3c(c2)OCCO3)s1 ZINC000032978594 556600896 /nfs/dbraw/zinc/60/08/96/556600896.db2.gz WZBKZENDFJJWBY-UHFFFAOYSA-N 1 2 427.551 4.491 50 0 IIAALO CSc1ccccc1NC(=O)[C@@H](C)[N@@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000016422268 556606380 /nfs/dbraw/zinc/60/63/80/556606380.db2.gz ITHCBPSURXCXGQ-OAHLLOKOSA-N 1 2 438.519 4.362 50 0 IIAALO CSc1ccccc1NC(=O)[C@@H](C)[N@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000016422268 556606382 /nfs/dbraw/zinc/60/63/82/556606382.db2.gz ITHCBPSURXCXGQ-OAHLLOKOSA-N 1 2 438.519 4.362 50 0 IIAALO COc1ccccc1[C@@H]1C[N@H+](CC(=O)N(C)[C@H](C)c2nccs2)Cc2ccccc2O1 ZINC000039355513 556627979 /nfs/dbraw/zinc/62/79/79/556627979.db2.gz INGICHJDQCTECO-VGSWGCGISA-N 1 2 437.565 4.307 50 0 IIAALO COc1ccccc1[C@@H]1C[N@@H+](CC(=O)N(C)[C@H](C)c2nccs2)Cc2ccccc2O1 ZINC000039355513 556627982 /nfs/dbraw/zinc/62/79/82/556627982.db2.gz INGICHJDQCTECO-VGSWGCGISA-N 1 2 437.565 4.307 50 0 IIAALO O=C(c1ccc(OCCn2cc[nH+]c2)cc1)N1CC[C@@H](c2ccc(Br)cc2)C1 ZINC000045302572 556686129 /nfs/dbraw/zinc/68/61/29/556686129.db2.gz SMIYPCMZKQYCMK-LJQANCHMSA-N 1 2 440.341 4.354 50 0 IIAALO COC(=O)c1c(C[NH+]2CCN(c3nccs3)CC2)nc2ccccc2c1-c1ccccc1 ZINC000057978159 556750146 /nfs/dbraw/zinc/75/01/46/556750146.db2.gz VEPTXMHYLZSAMD-UHFFFAOYSA-N 1 2 444.560 4.467 50 0 IIAALO Cc1ccccc1Nc1nc(N)nc(C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)n1 ZINC000058138713 556760749 /nfs/dbraw/zinc/76/07/49/556760749.db2.gz BUTNZUUWLJVFFU-IBGZPJMESA-N 1 2 432.528 4.004 50 0 IIAALO Cc1ccccc1Nc1nc(N)nc(C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)n1 ZINC000058138713 556760752 /nfs/dbraw/zinc/76/07/52/556760752.db2.gz BUTNZUUWLJVFFU-IBGZPJMESA-N 1 2 432.528 4.004 50 0 IIAALO O=c1cc(C[N@@H+]2CCC[C@@H]2c2nc3ccccc3s2)nc2ccc(Br)cn12 ZINC000058160432 556764365 /nfs/dbraw/zinc/76/43/65/556764365.db2.gz SHPFFMNAVLIVRF-MRXNPFEDSA-N 1 2 441.354 4.404 50 0 IIAALO O=c1cc(C[N@H+]2CCC[C@@H]2c2nc3ccccc3s2)nc2ccc(Br)cn12 ZINC000058160432 556764368 /nfs/dbraw/zinc/76/43/68/556764368.db2.gz SHPFFMNAVLIVRF-MRXNPFEDSA-N 1 2 441.354 4.404 50 0 IIAALO O=C(/C=C/c1cccs1)N(CCC[NH+]1CCOCC1)c1nc2c(cc(F)cc2F)s1 ZINC000022997770 556838629 /nfs/dbraw/zinc/83/86/29/556838629.db2.gz VOKBTBWDSBOPDE-SNAWJCMRSA-N 1 2 449.548 4.405 50 0 IIAALO COc1ccc(C)c2sc(N(CCC[NH+]3CCOCC3)C(=O)c3cccc(F)c3)nc21 ZINC000022997873 556838866 /nfs/dbraw/zinc/83/88/66/556838866.db2.gz JCNKMOVCJVUKGH-UHFFFAOYSA-N 1 2 443.544 4.122 50 0 IIAALO Cc1ccc(Nc2nc(N3CCN(C(=O)Nc4cc(F)cc(F)c4)CC3)cc(C)[nH+]2)cc1 ZINC000067603388 556843737 /nfs/dbraw/zinc/84/37/37/556843737.db2.gz FHTJENYSSBTQFV-UHFFFAOYSA-N 1 2 438.482 4.469 50 0 IIAALO Cc1ccc(CCNC(=O)[C@H]2CCCN(c3[nH]c4ccc(Br)cc4[nH+]3)C2)cc1 ZINC000033071294 556851393 /nfs/dbraw/zinc/85/13/93/556851393.db2.gz KLNICUFKGBEVCI-KRWDZBQOSA-N 1 2 441.373 4.209 50 0 IIAALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)c3ccc(Br)cc3)cc12 ZINC000033084496 556854781 /nfs/dbraw/zinc/85/47/81/556854781.db2.gz PDTDPUGELWKFBC-UHFFFAOYSA-N 1 2 426.314 4.395 50 0 IIAALO CCOCc1cc(CN2CCC[C@H]([NH+]3CCN(c4ccccc4F)CC3)C2)ccc1OC ZINC000019733174 556877039 /nfs/dbraw/zinc/87/70/39/556877039.db2.gz CHSZDBVHLCYGMB-QHCPKHFHSA-N 1 2 441.591 4.157 50 0 IIAALO COc1cc(C[NH+]2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc(OC)c1O ZINC000019889253 556938662 /nfs/dbraw/zinc/93/86/62/556938662.db2.gz KQUIUCBPBQAZAF-UHFFFAOYSA-N 1 2 432.520 4.034 50 0 IIAALO C[C@H](c1nnc(S[C@H](Cc2ccccc2)C(N)=O)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000097114202 556989767 /nfs/dbraw/zinc/98/97/67/556989767.db2.gz FFYFFEXJCFQMGO-WIYYLYMNSA-N 1 2 435.597 4.003 50 0 IIAALO C[C@H](c1nnc(S[C@@H](Cc2ccccc2)C(N)=O)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000097114200 556989832 /nfs/dbraw/zinc/98/98/32/556989832.db2.gz FFYFFEXJCFQMGO-NQIIRXRSSA-N 1 2 435.597 4.003 50 0 IIAALO CCOc1ccc(C(=O)NC[C@@H](c2cccc3ccccc32)[NH+]2CCOCC2)cc1OCC ZINC000023106440 557001242 /nfs/dbraw/zinc/00/12/42/557001242.db2.gz DRZOPZXSZCGKOU-DEOSSOPVSA-N 1 2 448.563 4.441 50 0 IIAALO Cc1cc(=O)c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C2CC2)n1Cc1cccs1 ZINC000020255701 557003806 /nfs/dbraw/zinc/00/38/06/557003806.db2.gz KPYUUMKDXMOASJ-UHFFFAOYSA-N 1 2 447.604 4.102 50 0 IIAALO NC(=O)c1c2c(sc1NC(=O)c1nc3ccccc3s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000023153824 557028638 /nfs/dbraw/zinc/02/86/38/557028638.db2.gz STKNRTWPMVVGMM-UHFFFAOYSA-N 1 2 448.573 4.267 50 0 IIAALO NC(=O)c1c2c(sc1NC(=O)c1nc3ccccc3s1)C[N@H+](Cc1ccccc1)CC2 ZINC000023153824 557028642 /nfs/dbraw/zinc/02/86/42/557028642.db2.gz STKNRTWPMVVGMM-UHFFFAOYSA-N 1 2 448.573 4.267 50 0 IIAALO NC(=O)c1c(NC(=O)c2ccc(Cl)s2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153819 557028770 /nfs/dbraw/zinc/02/87/70/557028770.db2.gz JSLXZIGIJOZGST-UHFFFAOYSA-N 1 2 431.970 4.373 50 0 IIAALO NC(=O)c1c(NC(=O)c2ccc(Cl)s2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153819 557028772 /nfs/dbraw/zinc/02/87/72/557028772.db2.gz JSLXZIGIJOZGST-UHFFFAOYSA-N 1 2 431.970 4.373 50 0 IIAALO C[C@@H](NC(=S)Nc1ccc(Br)cc1)[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000023182275 557045996 /nfs/dbraw/zinc/04/59/96/557045996.db2.gz VWUIVLIQRYZKBQ-CXAGYDPISA-N 1 2 440.432 4.259 50 0 IIAALO CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(F)(F)F)N(Cc2[nH+]ccn2Cc2ccccc2)C1 ZINC000097049032 557046187 /nfs/dbraw/zinc/04/61/87/557046187.db2.gz JSLZNGCYLUIZRX-MSOLQXFVSA-N 1 2 438.494 4.351 50 0 IIAALO CCNC(=O)c1cccc(NC(=O)C[N@H+](Cc2ccccc2)Cc2ccc(OC)cc2)c1 ZINC000048309685 557060263 /nfs/dbraw/zinc/06/02/63/557060263.db2.gz NBPZRXJXCPFWHR-UHFFFAOYSA-N 1 2 431.536 4.086 50 0 IIAALO CCNC(=O)c1cccc(NC(=O)C[N@@H+](Cc2ccccc2)Cc2ccc(OC)cc2)c1 ZINC000048309685 557060266 /nfs/dbraw/zinc/06/02/66/557060266.db2.gz NBPZRXJXCPFWHR-UHFFFAOYSA-N 1 2 431.536 4.086 50 0 IIAALO Cc1ccc(O[C@H](C)C(=O)N[C@@H](c2[nH+]ccn2C)c2ccccc2)c(Br)c1 ZINC000048361799 557074045 /nfs/dbraw/zinc/07/40/45/557074045.db2.gz RTDMNNBZYHBVGQ-DNVCBOLYSA-N 1 2 428.330 4.164 50 0 IIAALO O=C(CSc1nnc(CCc2[nH]c3ccccc3[nH+]2)o1)Nc1ccc(F)c(Cl)c1 ZINC000049028989 557088643 /nfs/dbraw/zinc/08/86/43/557088643.db2.gz ALTGPFOTRYVWGB-UHFFFAOYSA-N 1 2 431.880 4.254 50 0 IIAALO CCc1ccc([C@H](C)NC(=O)C[N@@H+]2CCc3ccccc3[C@@H]2C(=O)N2CCC(C)CC2)cc1 ZINC000033312900 557097679 /nfs/dbraw/zinc/09/76/79/557097679.db2.gz LMXIIVVSGLLFEN-KDYSTLNUSA-N 1 2 447.623 4.284 50 0 IIAALO CCc1ccc([C@H](C)NC(=O)C[N@H+]2CCc3ccccc3[C@@H]2C(=O)N2CCC(C)CC2)cc1 ZINC000033312900 557097683 /nfs/dbraw/zinc/09/76/83/557097683.db2.gz LMXIIVVSGLLFEN-KDYSTLNUSA-N 1 2 447.623 4.284 50 0 IIAALO COc1ccc([C@H](CNC(=O)Cc2ccc(-c3ccccc3)cc2)[NH+]2CCOCC2)cc1 ZINC000023555087 557098114 /nfs/dbraw/zinc/09/81/14/557098114.db2.gz QSOKGZJXJADVHI-SANMLTNESA-N 1 2 430.548 4.094 50 0 IIAALO CC(=O)c1ccc(N2CC[NH+](C[C@@H](O)COc3ccc(-c4ccccc4)cc3)CC2)cc1 ZINC000017740866 557112812 /nfs/dbraw/zinc/11/28/12/557112812.db2.gz SQCLDSCFFIQHHJ-AREMUKBSSA-N 1 2 430.548 4.118 50 0 IIAALO CC(C)C[C@]1(c2ccccc2)NC(=O)N(C[N@H+](C)CCOc2cccc(Cl)c2)C1=O ZINC000049574668 557113799 /nfs/dbraw/zinc/11/37/99/557113799.db2.gz BNYOUJIENCQBPC-HSZRJFAPSA-N 1 2 429.948 4.102 50 0 IIAALO CC(C)C[C@]1(c2ccccc2)NC(=O)N(C[N@@H+](C)CCOc2cccc(Cl)c2)C1=O ZINC000049574668 557113801 /nfs/dbraw/zinc/11/38/01/557113801.db2.gz BNYOUJIENCQBPC-HSZRJFAPSA-N 1 2 429.948 4.102 50 0 IIAALO COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)NCc2cn3ccccc3[nH+]2)c1 ZINC000023792304 557116431 /nfs/dbraw/zinc/11/64/31/557116431.db2.gz SBPSXSSFTHLEFP-UHFFFAOYSA-N 1 2 437.503 4.185 50 0 IIAALO O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[N@@H+](Cc1ccc(F)cc1)C1CC1 ZINC000023852394 557120615 /nfs/dbraw/zinc/12/06/15/557120615.db2.gz UBVBRZRNOHOBGZ-MHZLTWQESA-N 1 2 443.522 4.438 50 0 IIAALO O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[N@H+](Cc1ccc(F)cc1)C1CC1 ZINC000023852394 557120617 /nfs/dbraw/zinc/12/06/17/557120617.db2.gz UBVBRZRNOHOBGZ-MHZLTWQESA-N 1 2 443.522 4.438 50 0 IIAALO Cc1ccsc1C[N@H+](C)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O ZINC000023909107 557125629 /nfs/dbraw/zinc/12/56/29/557125629.db2.gz AQNSESUCVAIWDU-UHFFFAOYSA-N 1 2 433.577 4.222 50 0 IIAALO Cc1ccsc1C[N@@H+](C)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O ZINC000023909107 557125632 /nfs/dbraw/zinc/12/56/32/557125632.db2.gz AQNSESUCVAIWDU-UHFFFAOYSA-N 1 2 433.577 4.222 50 0 IIAALO COc1cc2nc(C[NH2+][C@@H](c3ccccc3)c3ccc(Cl)cc3)[nH]c(=O)c2cc1OC ZINC000023934787 557125856 /nfs/dbraw/zinc/12/58/56/557125856.db2.gz BWZFXENMDASZGO-QHCPKHFHSA-N 1 2 435.911 4.473 50 0 IIAALO Cc1ccc(Cn2ncc3c2nc(C)cc3C(=O)N2CC[NH+](Cc3ccsc3)CC2)cc1 ZINC000023968774 557128608 /nfs/dbraw/zinc/12/86/08/557128608.db2.gz IFKCFFRIQDGJCY-UHFFFAOYSA-N 1 2 445.592 4.116 50 0 IIAALO COc1ccccc1NC(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccc(C)cc2)CC1 ZINC000000694587 557137407 /nfs/dbraw/zinc/13/74/07/557137407.db2.gz NTXSGWUXLZWQDV-UHFFFAOYSA-N 1 2 445.567 4.355 50 0 IIAALO Cc1cccc(Nc2nnc(SCC(=O)N3CC[NH+](Cc4ccccc4)CC3)s2)c1 ZINC000024631648 557156665 /nfs/dbraw/zinc/15/66/65/557156665.db2.gz KCYCMVOESPNZIZ-UHFFFAOYSA-N 1 2 439.610 4.027 50 0 IIAALO COc1ccc(-n2cnnc2SCC(=O)Nc2ccc3c(c2)[nH+]c2n3CCCCC2)cc1 ZINC000024746293 557161274 /nfs/dbraw/zinc/16/12/74/557161274.db2.gz FHHHNKOODVBKEH-UHFFFAOYSA-N 1 2 448.552 4.083 50 0 IIAALO CCN(C(=O)[C@H](C)[N@H+](C)CC(=O)Nc1ccc(Br)cc1C)C1CCCCC1 ZINC000024991476 557187670 /nfs/dbraw/zinc/18/76/70/557187670.db2.gz NPENFLSBBMIPEL-INIZCTEOSA-N 1 2 438.410 4.198 50 0 IIAALO CCN(C(=O)[C@H](C)[N@@H+](C)CC(=O)Nc1ccc(Br)cc1C)C1CCCCC1 ZINC000024991476 557187671 /nfs/dbraw/zinc/18/76/71/557187671.db2.gz NPENFLSBBMIPEL-INIZCTEOSA-N 1 2 438.410 4.198 50 0 IIAALO O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000018017595 557216085 /nfs/dbraw/zinc/21/60/85/557216085.db2.gz BVJVGLHXFLGVQC-UHFFFAOYSA-N 1 2 445.350 4.320 50 0 IIAALO C[C@H](NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000018047731 557233513 /nfs/dbraw/zinc/23/35/13/557233513.db2.gz RTRXRAXGEKNNLR-KRWDZBQOSA-N 1 2 436.943 4.255 50 0 IIAALO CC(=O)N1CCCN(c2nc(C[N@@H+](C)[C@H](C)c3cccs3)nc3c(C)cccc32)CC1 ZINC000014969974 557263389 /nfs/dbraw/zinc/26/33/89/557263389.db2.gz ZSAQKOXTQFKGMU-GOSISDBHSA-N 1 2 437.613 4.251 50 0 IIAALO CC(=O)N1CCCN(c2nc(C[N@H+](C)[C@H](C)c3cccs3)nc3c(C)cccc32)CC1 ZINC000014969974 557263390 /nfs/dbraw/zinc/26/33/90/557263390.db2.gz ZSAQKOXTQFKGMU-GOSISDBHSA-N 1 2 437.613 4.251 50 0 IIAALO Cc1noc(C)c1S(=O)(=O)N1CCC[N@H+](Cc2sc3ccccc3c2Cl)CC1 ZINC000027562909 557265452 /nfs/dbraw/zinc/26/54/52/557265452.db2.gz KJEDTJGMQQQHKE-UHFFFAOYSA-N 1 2 439.990 4.056 50 0 IIAALO Cc1noc(C)c1S(=O)(=O)N1CCC[N@@H+](Cc2sc3ccccc3c2Cl)CC1 ZINC000027562909 557265459 /nfs/dbraw/zinc/26/54/59/557265459.db2.gz KJEDTJGMQQQHKE-UHFFFAOYSA-N 1 2 439.990 4.056 50 0 IIAALO O=C(NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1)c1cccc(Cl)c1 ZINC000058135951 557314742 /nfs/dbraw/zinc/31/47/42/557314742.db2.gz YIYQWHXXRBXVRN-HSZRJFAPSA-N 1 2 438.934 4.167 50 0 IIAALO Cc1nc(SCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)n(CC(C)C)c1C ZINC000032865530 557316395 /nfs/dbraw/zinc/31/63/95/557316395.db2.gz AZNZXUZBGRFWMW-DHZHZOJOSA-N 1 2 426.630 4.106 50 0 IIAALO O=C([C@@H]1COc2ccccc2O1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023334862 557349775 /nfs/dbraw/zinc/34/97/75/557349775.db2.gz AXPUJYPWLYYGJH-LOSJGSFVSA-N 1 2 448.950 4.414 50 0 IIAALO O=C(c1cccnc1Cl)N1CC[NH+](Cc2ccc(-c3noc(-c4ccco4)n3)cc2)CC1 ZINC000023448394 557355996 /nfs/dbraw/zinc/35/59/96/557355996.db2.gz YWJMTZQOMWRMQR-UHFFFAOYSA-N 1 2 449.898 4.003 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)CCC(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000023774157 557375596 /nfs/dbraw/zinc/37/55/96/557375596.db2.gz YFEGHSRWWAKEQL-FQEVSTJZSA-N 1 2 426.314 4.051 50 0 IIAALO O=C(C[C@@H](c1c[nH]c2ccc(Cl)cc21)c1ccc(Cl)cc1)NCC[NH+]1CCOCC1 ZINC000096276385 557450373 /nfs/dbraw/zinc/45/03/73/557450373.db2.gz BZFJZDPYIXBWMN-LJQANCHMSA-N 1 2 446.378 4.445 50 0 IIAALO C[N@@H+]1C[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2cccnc2)[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000106022160 557512529 /nfs/dbraw/zinc/51/25/29/557512529.db2.gz JSHDBMIVKDWATG-ZHRMCQFGSA-N 1 2 435.886 4.250 50 0 IIAALO C[N@H+]1C[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2cccnc2)[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000106022160 557512531 /nfs/dbraw/zinc/51/25/31/557512531.db2.gz JSHDBMIVKDWATG-ZHRMCQFGSA-N 1 2 435.886 4.250 50 0 IIAALO Cc1[nH+]c2ccccc2n1CCC(=O)N1CCC(=O)N(Cc2ccc3ccccc3c2)CC1 ZINC000299760567 568755754 /nfs/dbraw/zinc/75/57/54/568755754.db2.gz HVXAUICFQGAEGK-UHFFFAOYSA-N 1 2 440.547 4.149 50 0 IIAALO CC(C)c1nc2ccc(NC(=O)C(=O)N[C@@H](Cc3[nH+]ccn3C)c3ccccc3)cc2s1 ZINC000084631188 568799460 /nfs/dbraw/zinc/79/94/60/568799460.db2.gz MTHLCHPKDMPPKW-IBGZPJMESA-N 1 2 447.564 4.192 50 0 IIAALO CC(C)(C)OC(=O)N1CC[C@@H](C[N@@H+]2CCO[C@@H](c3cccc(Br)c3)C2)C1 ZINC000225385089 568885132 /nfs/dbraw/zinc/88/51/32/568885132.db2.gz ARGICGFFXFBWSL-MAUKXSAKSA-N 1 2 425.367 4.079 50 0 IIAALO CC(C)(C)OC(=O)N1CC[C@@H](C[N@H+]2CCO[C@@H](c3cccc(Br)c3)C2)C1 ZINC000225385089 568885134 /nfs/dbraw/zinc/88/51/34/568885134.db2.gz ARGICGFFXFBWSL-MAUKXSAKSA-N 1 2 425.367 4.079 50 0 IIAALO Cc1ccnc(Nc2cc(N3CCN(C(=O)Nc4cccc(F)c4C)CC3)[nH+]c(C)n2)c1 ZINC000090608013 568890769 /nfs/dbraw/zinc/89/07/69/568890769.db2.gz MVVKKLHYYGUFQW-UHFFFAOYSA-N 1 2 435.507 4.034 50 0 IIAALO COc1ccc(C[NH+]2CCN(C(=O)/C=C/c3cc(C)n(Cc4ccco4)c3C)CC2)cc1 ZINC000014115410 568892972 /nfs/dbraw/zinc/89/29/72/568892972.db2.gz XXYCKJPKTRJXDV-DHZHZOJOSA-N 1 2 433.552 4.112 50 0 IIAALO CC[C@H](C)[N@H+](Cc1nc(C(=O)NCc2ccccc2)co1)Cc1ccc(OC)cc1OC ZINC000036082582 568946847 /nfs/dbraw/zinc/94/68/47/568946847.db2.gz ZQCNRNWMPVLVKG-SFHVURJKSA-N 1 2 437.540 4.423 50 0 IIAALO CC[C@H](C)[N@@H+](Cc1nc(C(=O)NCc2ccccc2)co1)Cc1ccc(OC)cc1OC ZINC000036082582 568946848 /nfs/dbraw/zinc/94/68/48/568946848.db2.gz ZQCNRNWMPVLVKG-SFHVURJKSA-N 1 2 437.540 4.423 50 0 IIAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](c3ccccc3)C2)NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000036163081 568967914 /nfs/dbraw/zinc/96/79/14/568967914.db2.gz CFYSQFVGGMADQS-URXFXBBRSA-N 1 2 433.552 4.046 50 0 IIAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](c3ccccc3)C2)NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000036163081 568967916 /nfs/dbraw/zinc/96/79/16/568967916.db2.gz CFYSQFVGGMADQS-URXFXBBRSA-N 1 2 433.552 4.046 50 0 IIAALO CCCN(C)c1cc(CC)[nH+]c(SCc2ccc(C(=O)NC[C@@H]3CCCO3)cc2)n1 ZINC000006802062 568995411 /nfs/dbraw/zinc/99/54/11/568995411.db2.gz UJDHUCZEQRAOKM-FQEVSTJZSA-N 1 2 428.602 4.086 50 0 IIAALO CCCNc1cc(N2CCC[C@@H](CCC(=O)N[C@@H](C)c3ccc(OC)cc3)C2)nc[nH+]1 ZINC000065244895 569121675 /nfs/dbraw/zinc/12/16/75/569121675.db2.gz IKSIJUXHUJJQQU-OALUTQOASA-N 1 2 425.577 4.181 50 0 IIAALO CCCNc1cc(N2CCC[C@@H](CCC(=O)N[C@@H](C)c3ccc(OC)cc3)C2)[nH+]cn1 ZINC000065244895 569121676 /nfs/dbraw/zinc/12/16/76/569121676.db2.gz IKSIJUXHUJJQQU-OALUTQOASA-N 1 2 425.577 4.181 50 0 IIAALO COc1cccc(CNC(=O)N2CCC[C@@]3(C2)Nc2ccccc2NC3=[NH+]C2CCCC2)c1 ZINC000065260023 569125048 /nfs/dbraw/zinc/12/50/48/569125048.db2.gz ATRAAJFBZNCGHN-SANMLTNESA-N 1 2 447.583 4.427 50 0 biogenic IIAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)N1CCC[C@@H]1c1cccs1 ZINC000013295965 569154902 /nfs/dbraw/zinc/15/49/02/569154902.db2.gz WLWOMMNSNPIIBI-QGZVFWFLSA-N 1 2 439.541 4.472 50 0 IIAALO CC(=O)N(c1nc(C[N@@H+]2CCC[C@H]2[C@H]2CCCN2C(C)=O)cs1)c1cccc(Cl)c1 ZINC000089930513 569167924 /nfs/dbraw/zinc/16/79/24/569167924.db2.gz KPWUQYDPWJNTPK-LEWJYISDSA-N 1 2 447.004 4.456 50 0 IIAALO CC(=O)N(c1nc(C[N@H+]2CCC[C@H]2[C@H]2CCCN2C(C)=O)cs1)c1cccc(Cl)c1 ZINC000089930513 569167926 /nfs/dbraw/zinc/16/79/26/569167926.db2.gz KPWUQYDPWJNTPK-LEWJYISDSA-N 1 2 447.004 4.456 50 0 IIAALO CC(=O)N(c1nc(C[N@@H+]2CCC[C@@H]2[C@@H]2CCCN2C(C)=O)cs1)c1cccc(Cl)c1 ZINC000089930516 569168025 /nfs/dbraw/zinc/16/80/25/569168025.db2.gz KPWUQYDPWJNTPK-RTWAWAEBSA-N 1 2 447.004 4.456 50 0 IIAALO CC(=O)N(c1nc(C[N@H+]2CCC[C@@H]2[C@@H]2CCCN2C(C)=O)cs1)c1cccc(Cl)c1 ZINC000089930516 569168027 /nfs/dbraw/zinc/16/80/27/569168027.db2.gz KPWUQYDPWJNTPK-RTWAWAEBSA-N 1 2 447.004 4.456 50 0 IIAALO C[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000195529302 569204181 /nfs/dbraw/zinc/20/41/81/569204181.db2.gz KWVQAKUXHIUMNS-ZPFYTHJMSA-N 1 2 447.624 4.451 50 0 IIAALO CCC[N@H+](CC(=O)Nc1cccc(Cl)c1C)CC(=O)Nc1ccc(F)c(F)c1F ZINC000013040368 569308009 /nfs/dbraw/zinc/30/80/09/569308009.db2.gz KUDNQFAEGGMRRJ-UHFFFAOYSA-N 1 2 427.854 4.355 50 0 IIAALO CCC[N@@H+](CC(=O)Nc1cccc(Cl)c1C)CC(=O)Nc1ccc(F)c(F)c1F ZINC000013040368 569308010 /nfs/dbraw/zinc/30/80/10/569308010.db2.gz KUDNQFAEGGMRRJ-UHFFFAOYSA-N 1 2 427.854 4.355 50 0 IIAALO CCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1SCc1[nH+]ccn1C(C)C ZINC000078796564 569318980 /nfs/dbraw/zinc/31/89/80/569318980.db2.gz MLNVSTYMHJKRTI-UHFFFAOYSA-N 1 2 447.630 4.301 50 0 IIAALO COc1ccc(OC)c([C@@H](c2c(O)[nH]c(=S)[nH]c2=O)[N@H+](Cc2ccccc2)C(C)C)c1 ZINC000020156082 569353733 /nfs/dbraw/zinc/35/37/33/569353733.db2.gz KKHHRKMRHNLQAP-FQEVSTJZSA-N 1 2 441.553 4.155 50 0 IIAALO COc1ccc(OC)c([C@@H](c2c(O)[nH]c(=S)[nH]c2=O)[N@@H+](Cc2ccccc2)C(C)C)c1 ZINC000020156082 569353734 /nfs/dbraw/zinc/35/37/34/569353734.db2.gz KKHHRKMRHNLQAP-FQEVSTJZSA-N 1 2 441.553 4.155 50 0 IIAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)NC(C)C)CC2)c1Cc1ccc(F)cc1 ZINC000096316997 569392997 /nfs/dbraw/zinc/39/29/97/569392997.db2.gz WSTLDXVOQXKHRD-UHFFFAOYSA-N 1 2 427.568 4.132 50 0 IIAALO CCCS(=O)(=O)N1CCN(c2nc([C@H](C)CC)[nH+]c(C)c2Cc2ccc(C)cc2)CC1 ZINC000096317311 569393316 /nfs/dbraw/zinc/39/33/16/569393316.db2.gz RBGFJDWVMJLDJL-LJQANCHMSA-N 1 2 444.645 4.060 50 0 IIAALO Cc1nn(Cc2ccc(C(=O)N3CC[NH+](Cc4ccccc4F)CC3)cc2)c(C)c1Cl ZINC000028229784 569409263 /nfs/dbraw/zinc/40/92/63/569409263.db2.gz GVUWDQODFYLHFK-UHFFFAOYSA-N 1 2 440.950 4.299 50 0 IIAALO COc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccncc4)CC3)c3ccccc3n2)cc1 ZINC000028623603 569415385 /nfs/dbraw/zinc/41/53/85/569415385.db2.gz BUYDEBAOQBDGQN-UHFFFAOYSA-N 1 2 438.531 4.263 50 0 IIAALO Cc1cc(Cl)ccc1OCc1ccc(C2N=NC(=S)N2CCC[NH+]2CCOCC2)o1 ZINC000002793308 569421994 /nfs/dbraw/zinc/42/19/94/569421994.db2.gz GQUBCGPZSGBZBG-UHFFFAOYSA-N 1 2 448.976 4.090 50 0 IIAALO CCOc1ccc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000056945849 569428195 /nfs/dbraw/zinc/42/81/95/569428195.db2.gz GGAACVYUGYEVCZ-QHCPKHFHSA-N 1 2 437.515 4.111 50 0 IIAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccco2)[C@H](c2ccc(Cl)cc2)C[N@@H+]1C ZINC000057464131 569435469 /nfs/dbraw/zinc/43/54/69/569435469.db2.gz RRKPADJAYXCCCA-XVWGUNQUSA-N 1 2 436.895 4.317 50 0 IIAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccco2)[C@H](c2ccc(Cl)cc2)C[N@H+]1C ZINC000057464131 569435470 /nfs/dbraw/zinc/43/54/70/569435470.db2.gz RRKPADJAYXCCCA-XVWGUNQUSA-N 1 2 436.895 4.317 50 0 IIAALO O=C(CSc1cccc2cccc(Cl)c21)NCc1ccc[nH+]c1N1CCOCC1 ZINC000032017506 569458895 /nfs/dbraw/zinc/45/88/95/569458895.db2.gz RGMCPUDJCCWEAI-UHFFFAOYSA-N 1 2 427.957 4.133 50 0 IIAALO CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1nc(N)cc(C)[nH+]1 ZINC000009377006 569527387 /nfs/dbraw/zinc/52/73/87/569527387.db2.gz AFAHUSLLVCZNFI-UHFFFAOYSA-N 1 2 428.539 4.003 50 0 IIAALO C[N@@H+]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc43)c2C(N)=O)C1 ZINC000009390618 569528713 /nfs/dbraw/zinc/52/87/13/569528713.db2.gz QUBLAATVDWYJOO-UHFFFAOYSA-N 1 2 442.544 4.302 50 0 IIAALO C[N@H+]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc43)c2C(N)=O)C1 ZINC000009390618 569528714 /nfs/dbraw/zinc/52/87/14/569528714.db2.gz QUBLAATVDWYJOO-UHFFFAOYSA-N 1 2 442.544 4.302 50 0 IIAALO C[C@H](NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009468648 569538649 /nfs/dbraw/zinc/53/86/49/569538649.db2.gz HCJBVYAQQCFRNA-SFHVURJKSA-N 1 2 446.532 4.164 50 0 IIAALO COc1ccccc1NC(=O)CSc1[nH+]cnc2c1cnn2-c1cccc(Cl)c1 ZINC000009517702 569543737 /nfs/dbraw/zinc/54/37/37/569543737.db2.gz DPRDFPNJFOAANR-UHFFFAOYSA-N 1 2 425.901 4.208 50 0 IIAALO C[C@@H](c1nnc(SCC(=O)Nc2ccc3c(c2)CCC3)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009779548 569567417 /nfs/dbraw/zinc/56/74/17/569567417.db2.gz RFLQNYZNJTXXSB-HNNXBMFYSA-N 1 2 439.560 4.249 50 0 IIAALO C[C@@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)NCC1CCCCC1 ZINC000010037182 569577420 /nfs/dbraw/zinc/57/74/20/569577420.db2.gz RLOUZPYESKULJY-JKSUJKDBSA-N 1 2 433.597 4.206 50 0 IIAALO C[C@@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)NCC1CCCCC1 ZINC000010037184 569577466 /nfs/dbraw/zinc/57/74/66/569577466.db2.gz RLOUZPYESKULJY-HZPDHXFCSA-N 1 2 433.597 4.206 50 0 IIAALO O=C(CN1CC[NH+](Cc2ccccc2Cl)CC1)Nc1nc(-c2ccccc2)cs1 ZINC000023095808 569583391 /nfs/dbraw/zinc/58/33/91/569583391.db2.gz DHCURESOMKMDAM-UHFFFAOYSA-N 1 2 426.973 4.220 50 0 IIAALO O=C(c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1)S2)N1CCN(c2cccc[nH+]2)CC1 ZINC000003064124 132261681 /nfs/dbraw/zinc/26/16/81/132261681.db2.gz OKFLRVCGVBLCQO-JWGURIENSA-N 1 2 442.544 4.129 50 0 IIAALO Fc1ccccc1N1CCN(C2CC[NH+](Cc3cccc(Br)c3)CC2)CC1 ZINC000009933464 132331921 /nfs/dbraw/zinc/33/19/21/132331921.db2.gz OLFJNSYWRJMGFB-UHFFFAOYSA-N 1 2 432.381 4.375 50 0 IIAALO Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000013038935 132343176 /nfs/dbraw/zinc/34/31/76/132343176.db2.gz WAGCFQCKNMBCTC-UHFFFAOYSA-N 1 2 444.366 4.155 50 0 IIAALO C[C@H](Sc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)C(=O)N1CCCc2ccccc21 ZINC000013295210 132346321 /nfs/dbraw/zinc/34/63/21/132346321.db2.gz VWXXLDYKKUBWAU-HNNXBMFYSA-N 1 2 433.512 4.415 50 0 IIAALO O=C(C[NH+]1CCN(c2ccc(Cl)c(Cl)c2)CC1)NCCc1ccc(Cl)cc1 ZINC000013323482 132346441 /nfs/dbraw/zinc/34/64/41/132346441.db2.gz JGQVTNWWZGCEKN-UHFFFAOYSA-N 1 2 426.775 4.128 50 0 IIAALO CCOc1ccc(-n2c(SCC[NH+]3CCOCC3)nnc2-c2cccc(Cl)c2)cc1 ZINC000012609829 520834957 /nfs/dbraw/zinc/83/49/57/520834957.db2.gz FXZRVCOEDVJIIU-UHFFFAOYSA-N 1 2 444.988 4.411 50 0 IIAALO C[N@H+](CC(=O)Nc1ccccc1C(=O)NC1CCCC1)Cc1ccccc1N1CCCCC1 ZINC000012533981 522517486 /nfs/dbraw/zinc/51/74/86/522517486.db2.gz SHDDYCLOGSMFHZ-UHFFFAOYSA-N 1 2 448.611 4.420 50 0 IIAALO C[N@@H+](CC(=O)Nc1ccccc1C(=O)NC1CCCC1)Cc1ccccc1N1CCCCC1 ZINC000012533981 522517491 /nfs/dbraw/zinc/51/74/91/522517491.db2.gz SHDDYCLOGSMFHZ-UHFFFAOYSA-N 1 2 448.611 4.420 50 0 IIAALO COc1cc(S(=O)(=O)Nc2ccc(Nc3cc(N(C)C)[nH+]c(C)n3)cc2)c(C)cc1C ZINC000021794783 522897602 /nfs/dbraw/zinc/89/76/02/522897602.db2.gz IVDLPHDEYWJELL-UHFFFAOYSA-N 1 2 441.557 4.021 50 0 IIAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccccc1)[N@H+](Cc1ccccc1F)CC2 ZINC000036041006 523046708 /nfs/dbraw/zinc/04/67/08/523046708.db2.gz XTEMCSLENUMLBR-QHCPKHFHSA-N 1 2 434.511 4.372 50 0 IIAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccccc1)[N@@H+](Cc1ccccc1F)CC2 ZINC000036041006 523046717 /nfs/dbraw/zinc/04/67/17/523046717.db2.gz XTEMCSLENUMLBR-QHCPKHFHSA-N 1 2 434.511 4.372 50 0 IIAALO C[N@@H+](Cc1ccc(C(C)(C)C)cc1)Cn1nc(-c2cccs2)n(CCC(N)=O)c1=S ZINC000012882150 523215455 /nfs/dbraw/zinc/21/54/55/523215455.db2.gz HWIROHMAKYAROC-UHFFFAOYSA-N 1 2 443.642 4.405 50 0 IIAALO C[N@H+](Cc1ccc(C(C)(C)C)cc1)Cn1nc(-c2cccs2)n(CCC(N)=O)c1=S ZINC000012882150 523215460 /nfs/dbraw/zinc/21/54/60/523215460.db2.gz HWIROHMAKYAROC-UHFFFAOYSA-N 1 2 443.642 4.405 50 0 IIAALO CCc1c(C)sc2nc(SCC[NH+]3CCOCC3)n(-c3cccc(C)c3)c(=O)c12 ZINC000012807387 523719912 /nfs/dbraw/zinc/71/99/12/523719912.db2.gz FPRJPESVBOTQJZ-UHFFFAOYSA-N 1 2 429.611 4.051 50 0 IIAALO COc1ccc(C(=O)N[C@@H](C)[C@H](c2cccs2)[NH+]2CCN(Cc3ccccc3)CC2)cc1 ZINC000022784995 523721344 /nfs/dbraw/zinc/72/13/44/523721344.db2.gz VYXYANQBSOESGI-NBGIEHNGSA-N 1 2 449.620 4.434 50 0 IIAALO C[C@H]1CCC[N@H+](Cc2csc(NC(=O)CNC(=O)c3ccc(C(C)(C)C)cc3)n2)C1 ZINC000012787279 524098436 /nfs/dbraw/zinc/09/84/36/524098436.db2.gz CQSOEXSVZGRPKN-INIZCTEOSA-N 1 2 428.602 4.041 50 0 IIAALO C[C@H]1CCC[N@@H+](Cc2csc(NC(=O)CNC(=O)c3ccc(C(C)(C)C)cc3)n2)C1 ZINC000012787279 524098447 /nfs/dbraw/zinc/09/84/47/524098447.db2.gz CQSOEXSVZGRPKN-INIZCTEOSA-N 1 2 428.602 4.041 50 0 IIAALO COc1ccc(NC(=O)C2CC[NH+](Cc3noc(-c4ccc(F)cc4)n3)CC2)cc1Cl ZINC000021724503 524471298 /nfs/dbraw/zinc/47/12/98/524471298.db2.gz HPBDFAXWCQWMRJ-UHFFFAOYSA-N 1 2 444.894 4.388 50 0 IIAALO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccco2)[N@@H+]2CCc3ccccc3C2)cc1Cl ZINC000022907615 525004846 /nfs/dbraw/zinc/00/48/46/525004846.db2.gz ALJAJNMEMKNOLN-NRFANRHFSA-N 1 2 437.927 4.096 50 0 IIAALO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccco2)[N@H+]2CCc3ccccc3C2)cc1Cl ZINC000022907615 525004862 /nfs/dbraw/zinc/00/48/62/525004862.db2.gz ALJAJNMEMKNOLN-NRFANRHFSA-N 1 2 437.927 4.096 50 0 IIAALO Cc1ccccc1NC(=O)[C@@H](C)Sc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1 ZINC000012850283 525258075 /nfs/dbraw/zinc/25/80/75/525258075.db2.gz UMGPSBDKUMUCIV-LJQANCHMSA-N 1 2 435.597 4.350 50 0 IIAALO Cc1ccc(-c2cnc(CCC(=O)NC[C@@H](c3cccs3)[NH+]3CCOCC3)o2)cc1C ZINC000012912043 525769050 /nfs/dbraw/zinc/76/90/50/525769050.db2.gz FZOQTWIOJZOWQQ-FQEVSTJZSA-N 1 2 439.581 4.142 50 0 IIAALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2ccc(F)cc2F)c(C)c1 ZINC000012140411 525933661 /nfs/dbraw/zinc/93/36/61/525933661.db2.gz KAXFQYHFZSXVOZ-UHFFFAOYSA-N 1 2 425.464 4.441 50 0 IIAALO CSc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000022808525 525972384 /nfs/dbraw/zinc/97/23/84/525972384.db2.gz ZVZIFTAKXCGOIQ-UHFFFAOYSA-N 1 2 437.590 4.380 50 0 IIAALO CSc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@H+](Cc2ccccc2)C3)cc1 ZINC000022808525 525972394 /nfs/dbraw/zinc/97/23/94/525972394.db2.gz ZVZIFTAKXCGOIQ-UHFFFAOYSA-N 1 2 437.590 4.380 50 0 IIAALO COc1cccc(OC)c1C[N@@H+]1CCOc2ccc([C@@](C)(O)COc3ccccc3)cc2C1 ZINC000012200205 526222297 /nfs/dbraw/zinc/22/22/97/526222297.db2.gz ICBPPIYZLCFWLK-MHZLTWQESA-N 1 2 449.547 4.385 50 0 IIAALO COc1cccc(OC)c1C[N@H+]1CCOc2ccc([C@@](C)(O)COc3ccccc3)cc2C1 ZINC000012200205 526222302 /nfs/dbraw/zinc/22/23/02/526222302.db2.gz ICBPPIYZLCFWLK-MHZLTWQESA-N 1 2 449.547 4.385 50 0 IIAALO Cc1nc(-c2cccc(NC(=O)CN3CC[NH+](C/C=C/c4ccccc4)CC3)c2)cs1 ZINC000022781658 526587735 /nfs/dbraw/zinc/58/77/35/526587735.db2.gz ZWRKHAAUEPQQDT-RMKNXTFCSA-N 1 2 432.593 4.388 50 0 IIAALO O=C(C[NH+]1CCC(NC(=O)c2cccc(Oc3ccccc3)c2)CC1)Nc1ccccc1 ZINC000012614729 526728314 /nfs/dbraw/zinc/72/83/14/526728314.db2.gz UJIACPYUCLKJSD-UHFFFAOYSA-N 1 2 429.520 4.312 50 0 IIAALO Cc1nc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc(N2CCCC2)[nH+]1 ZINC000021794815 527005527 /nfs/dbraw/zinc/00/55/27/527005527.db2.gz WPHGMNMXEBKKMW-UHFFFAOYSA-N 1 2 427.505 4.069 50 0 IIAALO O=C(Nc1ccc(Cl)cc1O)C1CC[NH+](Cc2noc(-c3ccc(F)cc3)n2)CC1 ZINC000021724311 527187352 /nfs/dbraw/zinc/18/73/52/527187352.db2.gz XDJSLCXJUKBYCH-UHFFFAOYSA-N 1 2 430.867 4.085 50 0 IIAALO Cc1nn(C)c(Cl)c1C[N@@H+]1CCOc2ccc([C@@H](O)CCc3ccccc3)cc2C1 ZINC000012132417 527667123 /nfs/dbraw/zinc/66/71/23/527667123.db2.gz FLJVKWCNDRMXKA-QFIPXVFZSA-N 1 2 425.960 4.443 50 0 IIAALO Cc1nn(C)c(Cl)c1C[N@H+]1CCOc2ccc([C@@H](O)CCc3ccccc3)cc2C1 ZINC000012132417 527667126 /nfs/dbraw/zinc/66/71/26/527667126.db2.gz FLJVKWCNDRMXKA-QFIPXVFZSA-N 1 2 425.960 4.443 50 0 IIAALO O=C1C=C([NH2+]Nc2nc3ccccc3s2)C(O)N1c1ccc(Oc2ccccc2)cc1 ZINC000002453417 555782284 /nfs/dbraw/zinc/78/22/84/555782284.db2.gz GAPDDLQHTCJWPW-IBGZPJMESA-N 1 2 430.489 4.337 50 0 IIAALO COc1ccccc1Oc1nc(N2CCCCC2)nc2c1C[N@H+](Cc1cccn1C)CC2 ZINC000034755883 555900947 /nfs/dbraw/zinc/90/09/47/555900947.db2.gz MUXJTLADLDIUTO-UHFFFAOYSA-N 1 2 433.556 4.165 50 0 IIAALO COc1ccccc1Oc1nc(N2CCCCC2)nc2c1C[N@@H+](Cc1cccn1C)CC2 ZINC000034755883 555900952 /nfs/dbraw/zinc/90/09/52/555900952.db2.gz MUXJTLADLDIUTO-UHFFFAOYSA-N 1 2 433.556 4.165 50 0 IIAALO O=S1(=O)C[C@@H]2[NH+]=C(SCCCc3ccccc3)N(Cc3ccccc3Cl)[C@@H]2C1 ZINC000009419807 556289235 /nfs/dbraw/zinc/28/92/35/556289235.db2.gz HKLUABPLXJLMBF-VQTJNVASSA-N 1 2 435.014 4.043 50 0 IIAALO CC(C)c1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCCc4c[nH+]c[nH]4)c3n2)cc1 ZINC000013961268 556349012 /nfs/dbraw/zinc/34/90/12/556349012.db2.gz OSBCBUYXWMSSOQ-UHFFFAOYSA-N 1 2 442.445 4.234 50 0 IIAALO CC(C)c1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCCc4c[nH]c[nH+]4)c3n2)cc1 ZINC000013961268 556349017 /nfs/dbraw/zinc/34/90/17/556349017.db2.gz OSBCBUYXWMSSOQ-UHFFFAOYSA-N 1 2 442.445 4.234 50 0 IIAALO COc1ccc(Cc2noc(C[N@@H+]3CCC[C@H](C(=O)CCc4ccccc4)C3)n2)cc1OC ZINC000011879560 556371701 /nfs/dbraw/zinc/37/17/01/556371701.db2.gz MGRPGSBREQWWBS-NRFANRHFSA-N 1 2 449.551 4.092 50 0 IIAALO COc1ccc(Cc2noc(C[N@H+]3CCC[C@H](C(=O)CCc4ccccc4)C3)n2)cc1OC ZINC000011879560 556371703 /nfs/dbraw/zinc/37/17/03/556371703.db2.gz MGRPGSBREQWWBS-NRFANRHFSA-N 1 2 449.551 4.092 50 0 IIAALO CCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(C(=O)c2ccc(-n3cc[nH+]c3)cc2)C1 ZINC000011936582 556378663 /nfs/dbraw/zinc/37/86/63/556378663.db2.gz VZXIFHAWRQZKBT-RUZDIDTESA-N 1 2 435.499 4.040 50 0 IIAALO CCOC(=O)c1c(C)c2ccccc2nc1C[NH+]1CCN(c2ccccc2OCC)CC1 ZINC000032652069 556413575 /nfs/dbraw/zinc/41/35/75/556413575.db2.gz ZEXVPBVHKYXIED-UHFFFAOYSA-N 1 2 433.552 4.441 50 0 IIAALO Cc1cc(N2CCN([C@@H](C)c3nc(-c4ccc(Cl)cc4)no3)CC2)nc(C(C)C)[nH+]1 ZINC000032829996 556416822 /nfs/dbraw/zinc/41/68/22/556416822.db2.gz MKDIRQIASWFTAQ-INIZCTEOSA-N 1 2 426.952 4.495 50 0 IIAALO COc1ccc(-c2csc(NC(=O)C[N@H+](C)Cc3cnn(Cc4ccccc4)c3)n2)cc1 ZINC000012984146 556426039 /nfs/dbraw/zinc/42/60/39/556426039.db2.gz IOHBUXNXBBAKIC-UHFFFAOYSA-N 1 2 447.564 4.134 50 0 IIAALO COc1ccc(-c2csc(NC(=O)C[N@@H+](C)Cc3cnn(Cc4ccccc4)c3)n2)cc1 ZINC000012984146 556426040 /nfs/dbraw/zinc/42/60/40/556426040.db2.gz IOHBUXNXBBAKIC-UHFFFAOYSA-N 1 2 447.564 4.134 50 0 IIAALO COc1ccccc1NC(=O)C[N@@H+]1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1 ZINC000012984870 556426208 /nfs/dbraw/zinc/42/62/08/556426208.db2.gz VGTCDVTTZBNWHT-AREMUKBSSA-N 1 2 432.520 4.299 50 0 IIAALO COc1ccccc1NC(=O)C[N@H+]1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1 ZINC000012984870 556426213 /nfs/dbraw/zinc/42/62/13/556426213.db2.gz VGTCDVTTZBNWHT-AREMUKBSSA-N 1 2 432.520 4.299 50 0 IIAALO COc1cccc(NC(=O)C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)c1 ZINC000012995255 556430612 /nfs/dbraw/zinc/43/06/12/556430612.db2.gz KYOMRZJOMKPXPX-XMMPIXPASA-N 1 2 438.549 4.360 50 0 IIAALO COc1cccc(NC(=O)C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)c1 ZINC000012995255 556430614 /nfs/dbraw/zinc/43/06/14/556430614.db2.gz KYOMRZJOMKPXPX-XMMPIXPASA-N 1 2 438.549 4.360 50 0 IIAALO Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N[C@H](c1[nH+]ccn1C)c1ccccc1 ZINC000029068863 556466312 /nfs/dbraw/zinc/46/63/12/556466312.db2.gz GPBGXFIBKABAFE-QHCPKHFHSA-N 1 2 430.556 4.201 50 0 IIAALO CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[N@H+](C)Cc2c(C)nn(-c3ccccc3)c2C)c1C ZINC000013117175 556469513 /nfs/dbraw/zinc/46/95/13/556469513.db2.gz SSDVMUKFHCOJTO-LJQANCHMSA-N 1 2 436.556 4.314 50 0 IIAALO CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[N@@H+](C)Cc2c(C)nn(-c3ccccc3)c2C)c1C ZINC000013117175 556469516 /nfs/dbraw/zinc/46/95/16/556469516.db2.gz SSDVMUKFHCOJTO-LJQANCHMSA-N 1 2 436.556 4.314 50 0 IIAALO C[N@@H+](Cc1nc(=O)c2c(-c3ccc(F)cc3)csc2[nH]1)C[C@H]1COc2ccccc2O1 ZINC000013163865 556494725 /nfs/dbraw/zinc/49/47/25/556494725.db2.gz UTERPTKGIAGRML-INIZCTEOSA-N 1 2 437.496 4.063 50 0 IIAALO C[N@H+](Cc1nc(=O)c2c(-c3ccc(F)cc3)csc2[nH]1)C[C@H]1COc2ccccc2O1 ZINC000013163865 556494728 /nfs/dbraw/zinc/49/47/28/556494728.db2.gz UTERPTKGIAGRML-INIZCTEOSA-N 1 2 437.496 4.063 50 0 IIAALO COc1ccc(C[N@H+](C)CC(=O)Nc2ccc(N3CCCCCC3)cc2)c(OC)c1OC ZINC000015412015 556524797 /nfs/dbraw/zinc/52/47/97/556524797.db2.gz NHXYMFLQFMTBRB-UHFFFAOYSA-N 1 2 441.572 4.163 50 0 IIAALO COc1ccc(C[N@@H+](C)CC(=O)Nc2ccc(N3CCCCCC3)cc2)c(OC)c1OC ZINC000015412015 556524804 /nfs/dbraw/zinc/52/48/04/556524804.db2.gz NHXYMFLQFMTBRB-UHFFFAOYSA-N 1 2 441.572 4.163 50 0 IIAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccco2)[C@@H](c2ccc(Cl)cc2)C[N@@H+]1C ZINC000013626800 556537750 /nfs/dbraw/zinc/53/77/50/556537750.db2.gz RRKPADJAYXCCCA-QATBIIFWSA-N 1 2 436.895 4.317 50 0 IIAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccco2)[C@@H](c2ccc(Cl)cc2)C[N@H+]1C ZINC000013626800 556537752 /nfs/dbraw/zinc/53/77/52/556537752.db2.gz RRKPADJAYXCCCA-QATBIIFWSA-N 1 2 436.895 4.317 50 0 IIAALO COc1cccc(-c2cc(C(F)(F)F)nc(N3[NH2+]C(C4CC4)=C[C@]3(O)C(F)(F)F)n2)c1 ZINC000013642956 556542970 /nfs/dbraw/zinc/54/29/70/556542970.db2.gz OXBSWWOEABBPSY-KRWDZBQOSA-N 1 2 446.351 4.398 50 0 IIAALO CCOc1cc(-c2cccc(Cl)c2)nc2ccc(C(=O)NCC[NH+]3CCOCC3)cc21 ZINC000032986580 556606305 /nfs/dbraw/zinc/60/63/05/556606305.db2.gz ZZCDEEHIGWQDDQ-UHFFFAOYSA-N 1 2 439.943 4.016 50 0 IIAALO O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000016493227 556612811 /nfs/dbraw/zinc/61/28/11/556612811.db2.gz ZQKLQEDXVMWIGA-ACCUITESSA-N 1 2 447.560 4.305 50 0 IIAALO O=C(C[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)NC[C@@H]1OCCc2ccccc21 ZINC000039356963 556627964 /nfs/dbraw/zinc/62/79/64/556627964.db2.gz OBZXAGHFOPRKEZ-UIOOFZCWSA-N 1 2 446.522 4.192 50 0 IIAALO O=C(C[N@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)NC[C@@H]1OCCc2ccccc21 ZINC000039356963 556627967 /nfs/dbraw/zinc/62/79/67/556627967.db2.gz OBZXAGHFOPRKEZ-UIOOFZCWSA-N 1 2 446.522 4.192 50 0 IIAALO O=C(c1ccccc1)[C@@H]1CCC[N@H+](Cc2c(C(=O)N3CCCCC3)nc3sccn23)C1 ZINC000019225556 556716653 /nfs/dbraw/zinc/71/66/53/556716653.db2.gz PPMGJXYHVKSBQZ-LJQANCHMSA-N 1 2 436.581 4.117 50 0 IIAALO O=C(c1ccccc1)[C@@H]1CCC[N@@H+](Cc2c(C(=O)N3CCCCC3)nc3sccn23)C1 ZINC000019225556 556716658 /nfs/dbraw/zinc/71/66/58/556716658.db2.gz PPMGJXYHVKSBQZ-LJQANCHMSA-N 1 2 436.581 4.117 50 0 IIAALO O=C(c1ccccc1CCc1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019309175 556735281 /nfs/dbraw/zinc/73/52/81/556735281.db2.gz KHDGNHSCQGKFLJ-UHFFFAOYSA-N 1 2 428.532 4.159 50 0 IIAALO O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1C[N@@H+](Cc1ccc(F)cc1)C1CC1 ZINC000058160654 556764696 /nfs/dbraw/zinc/76/46/96/556764696.db2.gz JDTSAJDLFWROSV-UHFFFAOYSA-N 1 2 429.495 4.243 50 0 IIAALO O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1C[N@H+](Cc1ccc(F)cc1)C1CC1 ZINC000058160654 556764698 /nfs/dbraw/zinc/76/46/98/556764698.db2.gz JDTSAJDLFWROSV-UHFFFAOYSA-N 1 2 429.495 4.243 50 0 IIAALO Cc1cc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c2cnn(C3CCCC3)c2n1 ZINC000072405021 556839467 /nfs/dbraw/zinc/83/94/67/556839467.db2.gz QSBSENWEVHCILD-JXMROGBWSA-N 1 2 429.568 4.326 50 0 IIAALO Cc1ccccc1CNC(=O)[C@@H]1CCCN(c2[nH]c3ccc(Br)cc3[nH+]2)C1 ZINC000033071371 556852080 /nfs/dbraw/zinc/85/20/80/556852080.db2.gz BNTLSWVOCNLKJK-MRXNPFEDSA-N 1 2 427.346 4.167 50 0 IIAALO CCn1c2ccccc2[nH+]c1N1CCN(C(=O)Nc2cc(Cl)c(OC)cc2OC)CC1 ZINC000033106436 556858947 /nfs/dbraw/zinc/85/89/47/556858947.db2.gz RDCMXDLGMXGIJT-UHFFFAOYSA-N 1 2 443.935 4.081 50 0 IIAALO COc1cccc(C(=O)N2CC[NH+](Cc3cccc(Oc4ccccc4)c3)CC2)c1OC ZINC000019823822 556925108 /nfs/dbraw/zinc/92/51/08/556925108.db2.gz LBLIWINHBNQTFL-UHFFFAOYSA-N 1 2 432.520 4.454 50 0 IIAALO CSc1nc2sc3c(c2c2nnc(SCC(=O)c4ccccc4)n21)CC[N@@H+](C)C3 ZINC000020057496 556975039 /nfs/dbraw/zinc/97/50/39/556975039.db2.gz FVLLJGVMKUGIFR-UHFFFAOYSA-N 1 2 441.607 4.024 50 0 IIAALO CSc1nc2sc3c(c2c2nnc(SCC(=O)c4ccccc4)n21)CC[N@H+](C)C3 ZINC000020057496 556975042 /nfs/dbraw/zinc/97/50/42/556975042.db2.gz FVLLJGVMKUGIFR-UHFFFAOYSA-N 1 2 441.607 4.024 50 0 IIAALO CCOC(=O)c1c2c(sc1NC(=O)c1cc(C)no1)C[N@@H+](Cc1ccccc1)CC2 ZINC000023128089 557012022 /nfs/dbraw/zinc/01/20/22/557012022.db2.gz UWMAUJQZOLJIPG-UHFFFAOYSA-N 1 2 425.510 4.032 50 0 IIAALO CCOC(=O)c1c2c(sc1NC(=O)c1cc(C)no1)C[N@H+](Cc1ccccc1)CC2 ZINC000023128089 557012026 /nfs/dbraw/zinc/01/20/26/557012026.db2.gz UWMAUJQZOLJIPG-UHFFFAOYSA-N 1 2 425.510 4.032 50 0 IIAALO O[C@H](COc1ccccc1Cl)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000020387430 557012371 /nfs/dbraw/zinc/01/23/71/557012371.db2.gz AQSFPWZOGDCWLN-QHCPKHFHSA-N 1 2 436.983 4.487 50 0 IIAALO CSc1nc2c(sc3nc(C(C)C)c4c(c32)CCC4)c(NCC[NH+]2CCOCC2)n1 ZINC000020391444 557012724 /nfs/dbraw/zinc/01/27/24/557012724.db2.gz SRJVGUCGFSOLHN-UHFFFAOYSA-N 1 2 443.642 4.318 50 0 IIAALO CSc1nc2ccc(NC(=O)c3cccc(NC(=O)CCn4cc[nH+]c4)c3)cc2s1 ZINC000048261037 557049296 /nfs/dbraw/zinc/04/92/96/557049296.db2.gz FYBKSZPCCKYPSZ-UHFFFAOYSA-N 1 2 437.550 4.496 50 0 IIAALO O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000023295738 557082712 /nfs/dbraw/zinc/08/27/12/557082712.db2.gz PVKKUGZFDNOBJZ-UHFFFAOYSA-N 1 2 427.957 4.472 50 0 IIAALO Cc1cccc(N2CC[NH+](Cc3nc(-c4ccc(N5CCC[C@H](C)C5)nc4)no3)CC2)c1C ZINC000049409641 557104670 /nfs/dbraw/zinc/10/46/70/557104670.db2.gz QMGBNWNFEGKVNO-IBGZPJMESA-N 1 2 446.599 4.307 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(NC(=O)c2ccco2)s1)c1ccc(Cl)cc1 ZINC000023699396 557107304 /nfs/dbraw/zinc/10/73/04/557107304.db2.gz LUEHHRCVPMTAPK-SFHVURJKSA-N 1 2 440.912 4.500 50 0 IIAALO CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(C[N@H+](C)CCOc2ccccc2C)C1=O ZINC000049574843 557113828 /nfs/dbraw/zinc/11/38/28/557113828.db2.gz ZTJCSRVMPWHJSL-XMMPIXPASA-N 1 2 427.520 4.040 50 0 IIAALO CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(C[N@@H+](C)CCOc2ccccc2C)C1=O ZINC000049574843 557113830 /nfs/dbraw/zinc/11/38/30/557113830.db2.gz ZTJCSRVMPWHJSL-XMMPIXPASA-N 1 2 427.520 4.040 50 0 IIAALO Cc1ccc([C@]2(c3ccccc3)NC(=O)N(C[N@@H+]3CCc4ccccc4C3)C2=O)cc1C ZINC000023936567 557126609 /nfs/dbraw/zinc/12/66/09/557126609.db2.gz AQJLXFGAXLWNIF-MHZLTWQESA-N 1 2 425.532 4.115 50 0 IIAALO Cc1ccc([C@]2(c3ccccc3)NC(=O)N(C[N@H+]3CCc4ccccc4C3)C2=O)cc1C ZINC000023936567 557126612 /nfs/dbraw/zinc/12/66/12/557126612.db2.gz AQJLXFGAXLWNIF-MHZLTWQESA-N 1 2 425.532 4.115 50 0 IIAALO O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)c1ccc2noc(-c3ccccc3)c2c1 ZINC000023968429 557128216 /nfs/dbraw/zinc/12/82/16/557128216.db2.gz UAAWMSSNEKXWFK-XMMPIXPASA-N 1 2 427.504 4.298 50 0 IIAALO COC(=O)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2NC=NC2=[NH+]3)cc1 ZINC000025783937 557226439 /nfs/dbraw/zinc/22/64/39/557226439.db2.gz KKZSZBBAUXEDID-VXKWHMMOSA-N 1 2 442.500 4.339 50 0 IIAALO Cc1c(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)sc2nc(C3CC3)nc(C)c12 ZINC000026278909 557238281 /nfs/dbraw/zinc/23/82/81/557238281.db2.gz ITFQKHHFECVAOL-UHFFFAOYSA-N 1 2 448.592 4.078 50 0 IIAALO CCc1ccc([C@@H](C)NC(=O)C[N@@H+]2CCc3ccccc3[C@@H]2C(=O)N2CCC(C)CC2)cc1 ZINC000033312899 557332559 /nfs/dbraw/zinc/33/25/59/557332559.db2.gz LMXIIVVSGLLFEN-JIPXPUAJSA-N 1 2 447.623 4.284 50 0 IIAALO CCc1ccc([C@@H](C)NC(=O)C[N@H+]2CCc3ccccc3[C@@H]2C(=O)N2CCC(C)CC2)cc1 ZINC000033312899 557332563 /nfs/dbraw/zinc/33/25/63/557332563.db2.gz LMXIIVVSGLLFEN-JIPXPUAJSA-N 1 2 447.623 4.284 50 0 IIAALO O=C(c1ccc(Cn2cc[nH+]c2)cc1)N1CCC[C@H](Cc2nc(-c3ccccc3F)no2)C1 ZINC000220674805 557364182 /nfs/dbraw/zinc/36/41/82/557364182.db2.gz JGDNRLSZHVNWOS-LJQANCHMSA-N 1 2 445.498 4.215 50 0 IIAALO COc1ccc(Cl)cc1C(=O)N1CCN(c2[nH+]ccn2-c2cccc(Cl)c2)CC1 ZINC000011695713 557393375 /nfs/dbraw/zinc/39/33/75/557393375.db2.gz XALPSOOPZLPQCJ-UHFFFAOYSA-N 1 2 431.323 4.150 50 0 IIAALO CC(=O)Nc1ccc(NC(=O)CSc2ccc(-c3ccc(-n4cc[nH+]c4)cc3)nn2)cc1 ZINC000009712895 562975725 /nfs/dbraw/zinc/97/57/25/562975725.db2.gz CMRCNIPAVWHZOS-UHFFFAOYSA-N 1 2 444.520 4.019 50 0 IIAALO COc1cccc(NC(=O)C[N@H+](C)[C@@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)c1 ZINC000036385053 563094399 /nfs/dbraw/zinc/09/43/99/563094399.db2.gz PTQBYEDGNXGMCF-KGLIPLIRSA-N 1 2 438.355 4.138 50 0 IIAALO COc1cccc(NC(=O)C[N@@H+](C)[C@@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)c1 ZINC000036385053 563094400 /nfs/dbraw/zinc/09/44/00/563094400.db2.gz PTQBYEDGNXGMCF-KGLIPLIRSA-N 1 2 438.355 4.138 50 0 IIAALO C[N@H+](CC(=O)Nc1ccccc1C(=O)NCc1ccco1)Cc1ccccc1C(F)(F)F ZINC000025532579 568662788 /nfs/dbraw/zinc/66/27/88/568662788.db2.gz QEGXYZRDVWMYSO-UHFFFAOYSA-N 1 2 445.441 4.299 50 0 IIAALO C[N@@H+](CC(=O)Nc1ccccc1C(=O)NCc1ccco1)Cc1ccccc1C(F)(F)F ZINC000025532579 568662792 /nfs/dbraw/zinc/66/27/92/568662792.db2.gz QEGXYZRDVWMYSO-UHFFFAOYSA-N 1 2 445.441 4.299 50 0 IIAALO CC(=O)c1ccc(S(=O)(=O)Nc2cccc(CCc3[nH+]c4ccccc4n3C)c2)cc1 ZINC000015870570 568851903 /nfs/dbraw/zinc/85/19/03/568851903.db2.gz CIGVLAPGJPLJKB-UHFFFAOYSA-N 1 2 433.533 4.362 50 0 IIAALO CCN(C(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C1CCCCC1 ZINC000010037154 568884321 /nfs/dbraw/zinc/88/43/21/568884321.db2.gz KGFWNDBUCLKMPG-INIZCTEOSA-N 1 2 433.597 4.302 50 0 IIAALO C[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C ZINC000239338655 568911179 /nfs/dbraw/zinc/91/11/79/568911179.db2.gz KWVQAKUXHIUMNS-GFAJBQDWSA-N 1 2 447.624 4.451 50 0 IIAALO C[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C ZINC000239338656 568911187 /nfs/dbraw/zinc/91/11/87/568911187.db2.gz KWVQAKUXHIUMNS-YPLULLRNSA-N 1 2 447.624 4.451 50 0 IIAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(OC)c(OC)c1)[NH+]1C[C@H](C)C[C@@H](C)C1)S2 ZINC000016690134 568938552 /nfs/dbraw/zinc/93/85/52/568938552.db2.gz SRKGKCBQIXHYPJ-LPMFXHHGSA-N 1 2 430.574 4.143 50 0 IIAALO CC(C)CCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000036254552 568984788 /nfs/dbraw/zinc/98/47/88/568984788.db2.gz SNRUXQQKZWQKNW-XMMPIXPASA-N 1 2 441.660 4.463 50 0 IIAALO O=C(NCC1CCCCC1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036255121 568985063 /nfs/dbraw/zinc/98/50/63/568985063.db2.gz WJQFBLULGYMPMP-QHCPKHFHSA-N 1 2 446.035 4.353 50 0 IIAALO CCc1cc(N2CCCC[C@@H]2C)nc(SCc2ccc(C(=O)NCCOC)cc2)[nH+]1 ZINC000006802229 568995584 /nfs/dbraw/zinc/99/55/84/568995584.db2.gz BYFGJQOANWDEKN-KRWDZBQOSA-N 1 2 428.602 4.086 50 0 IIAALO COc1ccc(C(=O)N2CCC[C@]3(C2)Nc2ccccc2NC3=[NH+]C(C)(C)C)cc1OC ZINC000065260086 569125019 /nfs/dbraw/zinc/12/50/19/569125019.db2.gz TUDZOMBOXSGLKA-RUZDIDTESA-N 1 2 436.556 4.222 50 0 IIAALO O=C(c1ccc2c(c1)OCCO2)C1CC[NH+](CN2c3cccc4cccc(c34)C2=O)CC1 ZINC000014317591 569158501 /nfs/dbraw/zinc/15/85/01/569158501.db2.gz JWRWOKFWDROMCW-UHFFFAOYSA-N 1 2 428.488 4.124 50 0 IIAALO CC(C)CC(=O)N1CC[NH+](CCN2C(=O)[C@H](C)S[C@@H]2c2ccc(C(C)(C)C)cc2)CC1 ZINC000037438133 569196425 /nfs/dbraw/zinc/19/64/25/569196425.db2.gz VRZNRFNTVXMUTN-YADARESESA-N 1 2 445.673 4.137 50 0 IIAALO Cc1[nH+]c2ccccc2n1CCNc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl ZINC000015140616 569209283 /nfs/dbraw/zinc/20/92/83/569209283.db2.gz URZDKXGLJDUVJA-UHFFFAOYSA-N 1 2 448.836 4.070 50 0 IIAALO Cc1nn(C)c(C)c1[C@@H](C)NC(=O)C[N@H+]1Cc2cc(C)ccc2O[C@H](c2ccsc2)C1 ZINC000011840228 569256649 /nfs/dbraw/zinc/25/66/49/569256649.db2.gz IVACZMZUGLULSF-ZHRRBRCNSA-N 1 2 438.597 4.220 50 0 IIAALO Cc1nn(C)c(C)c1[C@@H](C)NC(=O)C[N@@H+]1Cc2cc(C)ccc2O[C@H](c2ccsc2)C1 ZINC000011840228 569256650 /nfs/dbraw/zinc/25/66/50/569256650.db2.gz IVACZMZUGLULSF-ZHRRBRCNSA-N 1 2 438.597 4.220 50 0 IIAALO CC(C)c1ccccc1NC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1[nH+]ccn1C ZINC000253424203 569267024 /nfs/dbraw/zinc/26/70/24/569267024.db2.gz BSSLNKFWQPUULB-LJQANCHMSA-N 1 2 427.549 4.369 50 0 IIAALO C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CC[NH+]1CCOCC1 ZINC000020111440 569334541 /nfs/dbraw/zinc/33/45/41/569334541.db2.gz ZXZKPBXOLRXLDZ-XLRMEXJBSA-N 1 2 429.601 4.152 50 0 biogenic IIAALO O=C(c1ccc(F)cc1Cl)N1CC[NH+](Cc2ccc(OCC(F)(F)F)cc2)CC1 ZINC000095392992 569363417 /nfs/dbraw/zinc/36/34/17/569363417.db2.gz AUTUOPPZPMRZSQ-UHFFFAOYSA-N 1 2 430.829 4.378 50 0 IIAALO Cc1nc(N2CCC(NC(=O)c3csc(-c4ccccc4)n3)CC2)c2c([nH+]1)CCCC2 ZINC000225738434 569407837 /nfs/dbraw/zinc/40/78/37/569407837.db2.gz YAMCOXQRSWHEJI-UHFFFAOYSA-N 1 2 433.581 4.186 50 0 IIAALO Cc1ccc(C)c(-c2cc(C(=O)NC3CCN(c4nc(C)[nH+]c5c4CCCC5)CC3)[nH]n2)c1 ZINC000225739809 569407969 /nfs/dbraw/zinc/40/79/69/569407969.db2.gz YKNONUSNUKSRRK-UHFFFAOYSA-N 1 2 444.583 4.070 50 0 IIAALO COc1cccc([C@@H](NC(=O)COc2ccc(Nc3ccccc3)cc2)c2[nH+]ccn2C)c1 ZINC000029090373 569426637 /nfs/dbraw/zinc/42/66/37/569426637.db2.gz MAXMBOUBQMTLDV-RUZDIDTESA-N 1 2 442.519 4.457 50 0 IIAALO O=C(NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1 ZINC000056945876 569428162 /nfs/dbraw/zinc/42/81/62/569428162.db2.gz JGDHUVBKXXSEMQ-OAQYLSRUSA-N 1 2 427.907 4.365 50 0 IIAALO CC[N@H+](CCCn1c(=O)c2cc(N3CCOCC3)ccc2[nH]c1=S)c1cccc(C)c1 ZINC000002976064 569433550 /nfs/dbraw/zinc/43/35/50/569433550.db2.gz CUEGPQOLOOOLBP-UHFFFAOYSA-N 1 2 438.597 4.121 50 0 IIAALO CC[N@@H+](CCCn1c(=O)c2cc(N3CCOCC3)ccc2[nH]c1=S)c1cccc(C)c1 ZINC000002976064 569433551 /nfs/dbraw/zinc/43/35/51/569433551.db2.gz CUEGPQOLOOOLBP-UHFFFAOYSA-N 1 2 438.597 4.121 50 0 IIAALO O=C(NC(=S)NC1=[NH+]CCS1)c1cc(-c2ccccc2Cl)nc2ccccc21 ZINC000003262443 569443285 /nfs/dbraw/zinc/44/32/85/569443285.db2.gz IDUBDQQOLHVBFM-UHFFFAOYSA-N 1 2 426.954 4.262 50 0 IIAALO COc1cc2c(cc1OC)C[N@H+](CC(=O)N1CCc3cc(-c4csc(C)n4)ccc31)CC2 ZINC000030674534 569446107 /nfs/dbraw/zinc/44/61/07/569446107.db2.gz AEKNYCHXYYRMQM-UHFFFAOYSA-N 1 2 449.576 4.083 50 0 IIAALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)N1CCc3cc(-c4csc(C)n4)ccc31)CC2 ZINC000030674534 569446108 /nfs/dbraw/zinc/44/61/08/569446108.db2.gz AEKNYCHXYYRMQM-UHFFFAOYSA-N 1 2 449.576 4.083 50 0 IIAALO COc1cc(C[N@H+](C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)ccc1OC(F)F ZINC000003393702 569449387 /nfs/dbraw/zinc/44/93/87/569449387.db2.gz OCNAJZVHDQNVDO-UHFFFAOYSA-N 1 2 434.361 4.266 50 0 IIAALO COc1cc(C[N@@H+](C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)ccc1OC(F)F ZINC000003393702 569449388 /nfs/dbraw/zinc/44/93/88/569449388.db2.gz OCNAJZVHDQNVDO-UHFFFAOYSA-N 1 2 434.361 4.266 50 0 IIAALO CC[C@H](c1nnc(SCC(=O)Nc2cccnc2Cl)n1Cc1ccccc1)[NH+](C)C ZINC000003551395 569453865 /nfs/dbraw/zinc/45/38/65/569453865.db2.gz KMQFAQORDANNHP-QGZVFWFLSA-N 1 2 444.992 4.118 50 0 IIAALO O=C(CSC(c1ccccc1)c1ccccc1)NCc1ccc[nH+]c1N1CCOCC1 ZINC000031326196 569455933 /nfs/dbraw/zinc/45/59/33/569455933.db2.gz CFSKMOWPQNFSDO-UHFFFAOYSA-N 1 2 433.577 4.057 50 0 IIAALO O=S(=O)(c1nc(-c2ccc(F)cc2)oc1NCCCn1cc[nH+]c1)c1ccccc1 ZINC000039844668 569481928 /nfs/dbraw/zinc/48/19/28/569481928.db2.gz MYLILJLUCMQRGT-UHFFFAOYSA-N 1 2 426.473 4.012 50 0 IIAALO Cc1cc(C(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)c(C)n1C[C@H]1CCCO1 ZINC000008895705 569483817 /nfs/dbraw/zinc/48/38/17/569483817.db2.gz GJJGQRTVDOLZAX-LJQANCHMSA-N 1 2 447.564 4.388 50 0 IIAALO COc1cc(OC)cc([C@@H](NC(=O)COc2cccc(C(C)(C)C)c2)c2[nH+]ccn2C)c1 ZINC000040058983 569484714 /nfs/dbraw/zinc/48/47/14/569484714.db2.gz QMXCOCMNHSHNEF-HSZRJFAPSA-N 1 2 437.540 4.019 50 0 IIAALO CC(C)Cn1c(Cn2cc[nH+]c2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21 ZINC000009059521 569499347 /nfs/dbraw/zinc/49/93/47/569499347.db2.gz XUUGXWWCLKKAHM-UHFFFAOYSA-N 1 2 443.960 4.391 50 0 IIAALO Cc1ccc([C@H](CNC(=O)COc2ccccc2-c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000069928969 569524070 /nfs/dbraw/zinc/52/40/70/569524070.db2.gz ILMNAGYTRHKERY-VWLOTQADSA-N 1 2 430.548 4.231 50 0 IIAALO C[N@H+](CC(=O)Nc1sc2c(c1C(N)=O)CCC2)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000009375905 569527296 /nfs/dbraw/zinc/52/72/96/569527296.db2.gz JGEJAJIEXPSCDE-UHFFFAOYSA-N 1 2 443.956 4.320 50 0 IIAALO C[N@@H+](CC(=O)Nc1sc2c(c1C(N)=O)CCC2)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000009375905 569527297 /nfs/dbraw/zinc/52/72/97/569527297.db2.gz JGEJAJIEXPSCDE-UHFFFAOYSA-N 1 2 443.956 4.320 50 0 IIAALO O=C(C[NH+]1CCC(C(=O)Nc2ccccc2O)CC1)Nc1ccccc1Oc1ccccc1 ZINC000009503974 569541803 /nfs/dbraw/zinc/54/18/03/569541803.db2.gz BHRJGCVSCPZJAA-UHFFFAOYSA-N 1 2 445.519 4.474 50 0 IIAALO O=C(CSCc1nc2ccccc2[nH]1)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000009588672 569549912 /nfs/dbraw/zinc/54/99/12/569549912.db2.gz GVXNIWUIXAPZIK-UHFFFAOYSA-N 1 2 449.605 4.450 50 0 IIAALO O=C(CSCc1nc2ccccc2[nH]1)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000009588672 569549913 /nfs/dbraw/zinc/54/99/13/569549913.db2.gz GVXNIWUIXAPZIK-UHFFFAOYSA-N 1 2 449.605 4.450 50 0 IIAALO COc1cc2c(cc1OC)C[N@H+](CC(=O)N[C@@H](c1cccs1)c1ccc(F)cc1)CC2 ZINC000009683712 569560440 /nfs/dbraw/zinc/56/04/40/569560440.db2.gz YWDRNKQJHKQMQD-XMMPIXPASA-N 1 2 440.540 4.168 50 0 IIAALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)N[C@@H](c1cccs1)c1ccc(F)cc1)CC2 ZINC000009683712 569560441 /nfs/dbraw/zinc/56/04/41/569560441.db2.gz YWDRNKQJHKQMQD-XMMPIXPASA-N 1 2 440.540 4.168 50 0 IIAALO CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)Cn3cc[nH+]c3)cc21 ZINC000009730892 569564476 /nfs/dbraw/zinc/56/44/76/569564476.db2.gz JZTROYPUBYNBEW-HXUWFJFHSA-N 1 2 433.508 4.060 50 0 IIAALO COc1cccc(C(=O)N(CCCn2cc[nH+]c2)c2nc3c(cccc3F)s2)c1OC ZINC000010381531 569581615 /nfs/dbraw/zinc/58/16/15/569581615.db2.gz DEYZGXVAWASNBS-UHFFFAOYSA-N 1 2 440.500 4.386 50 0 IIAALO Cc1cccn2cc(COc3ccc(C(=O)Nc4ccc(N5CCOCC5)cc4)cc3)[nH+]c12 ZINC000010356072 132246996 /nfs/dbraw/zinc/24/69/96/132246996.db2.gz KNVCFZDDPZQVED-UHFFFAOYSA-N 1 2 442.519 4.311 50 0 IIAALO Cc1cccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)/C=C/c3ccccc3)CC2)c1 ZINC000006705788 132278410 /nfs/dbraw/zinc/27/84/10/132278410.db2.gz GSKJPMJYFOOXHL-OUKQBFOZSA-N 1 2 426.564 4.355 50 0 IIAALO Cc1noc(C)c1Cc1ccc(C(=O)N2CCN(c3cc(C)c4ccccc4[nH+]3)CC2)o1 ZINC000013641001 132352167 /nfs/dbraw/zinc/35/21/67/132352167.db2.gz WNILTRMRSYWEJR-UHFFFAOYSA-N 1 2 430.508 4.294 50 0 IIAALO CC(=O)c1c(C)[nH]c(C(=O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1C ZINC000021822137 518221416 /nfs/dbraw/zinc/22/14/16/518221416.db2.gz TVJDFIHREZWUPA-UHFFFAOYSA-N 1 2 429.564 4.424 50 0 IIAALO CC(=O)c1ccc(N2CC[NH+](C[C@H](O)COc3ccc(-c4ccccc4)cc3)CC2)cc1 ZINC000017740868 518352169 /nfs/dbraw/zinc/35/21/69/518352169.db2.gz SQCLDSCFFIQHHJ-SANMLTNESA-N 1 2 430.548 4.118 50 0 IIAALO CC(C)[C@@H]1[NH2+]C2(CCN(C(=O)c3ccc(Cl)cc3)CC2)N(Cc2ccc(F)cc2)C1=O ZINC000036014166 519806533 /nfs/dbraw/zinc/80/65/33/519806533.db2.gz YBRDNSZCCCLOKC-NRFANRHFSA-N 1 2 443.950 4.068 50 0 IIAALO CCOC(=O)C[C@H]1COCC[N@@H+]1Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1 ZINC000020600935 520897729 /nfs/dbraw/zinc/89/77/29/520897729.db2.gz LJSLJWXOUIVRDP-NRFANRHFSA-N 1 2 435.524 4.033 50 0 IIAALO CCOC(=O)C[C@H]1COCC[N@H+]1Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1 ZINC000020600935 520897735 /nfs/dbraw/zinc/89/77/35/520897735.db2.gz LJSLJWXOUIVRDP-NRFANRHFSA-N 1 2 435.524 4.033 50 0 IIAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)C2CC2)c(C)c1 ZINC000020922407 520920547 /nfs/dbraw/zinc/92/05/47/520920547.db2.gz YKQWJXMOYVTJEY-KRWDZBQOSA-N 1 2 441.597 4.330 50 0 IIAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)NC(C)(C)C)[N@H+](Cc1cccc(F)c1)CC2 ZINC000036043184 523049451 /nfs/dbraw/zinc/04/94/51/523049451.db2.gz IJNZBJPTNIIBOY-MWTRTKDXSA-N 1 2 443.563 4.429 50 0 IIAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)NC(C)(C)C)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000036043184 523049460 /nfs/dbraw/zinc/04/94/60/523049460.db2.gz IJNZBJPTNIIBOY-MWTRTKDXSA-N 1 2 443.563 4.429 50 0 IIAALO COCCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cc(C)ccc2C)CC1 ZINC000021159735 523314096 /nfs/dbraw/zinc/31/40/96/523314096.db2.gz VXHABOVVPKNYSK-UHFFFAOYSA-N 1 2 434.584 4.071 50 0 IIAALO COCCN(Cc1[nH+]ccn1Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(F)cc1 ZINC000035981298 523778628 /nfs/dbraw/zinc/77/86/28/523778628.db2.gz XRUKCYAIFRTHAO-UHFFFAOYSA-N 1 2 435.421 4.378 50 0 IIAALO CCc1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)NCCOC)cc2)[nH+]1 ZINC000036028430 523788836 /nfs/dbraw/zinc/78/88/36/523788836.db2.gz SMHGBJUVLNASPW-UHFFFAOYSA-N 1 2 442.629 4.476 50 0 IIAALO COc1ccc(C2=NN(C(=O)C[N@@H+]3CCC[C@H]3c3cccn3C)[C@@H](c3ccco3)C2)cc1 ZINC000012753727 523875648 /nfs/dbraw/zinc/87/56/48/523875648.db2.gz SJAHRBUXNUSHEQ-XZOQPEGZSA-N 1 2 432.524 4.142 50 0 IIAALO COc1ccc(C2=NN(C(=O)C[N@H+]3CCC[C@H]3c3cccn3C)[C@@H](c3ccco3)C2)cc1 ZINC000012753727 523875652 /nfs/dbraw/zinc/87/56/52/523875652.db2.gz SJAHRBUXNUSHEQ-XZOQPEGZSA-N 1 2 432.524 4.142 50 0 IIAALO CC[C@H](C)N1C(=O)[C@@H](Cc2ccccc2)[NH2+]C12CCN(C(=O)c1ccccc1Cl)CC2 ZINC000036026454 523945674 /nfs/dbraw/zinc/94/56/74/523945674.db2.gz DHWGNGVMJNUUOF-PGRDOPGGSA-N 1 2 439.987 4.114 50 0 IIAALO COc1ccc(C[NH+]2CCN(C(=O)c3cc4ccccc4cc3NC(=O)C3CC3)CC2)cc1 ZINC000022276825 524030757 /nfs/dbraw/zinc/03/07/57/524030757.db2.gz WPBKIRGNLRRXER-UHFFFAOYSA-N 1 2 443.547 4.155 50 0 IIAALO COc1ccc(C[NH+]2CCN([C@H](C(=O)Nc3cccc(OC)c3)c3ccccc3)CC2)cc1 ZINC000022800295 524033050 /nfs/dbraw/zinc/03/30/50/524033050.db2.gz VKBSHQDGHLXQSG-SANMLTNESA-N 1 2 445.563 4.201 50 0 IIAALO COc1ccc(NC(=O)c2ccc(C[NH+]3CCN(Cc4ccccc4)CC3)cc2)cc1OC ZINC000022135480 524633447 /nfs/dbraw/zinc/63/34/47/524633447.db2.gz RKFJGAQBPROTQP-UHFFFAOYSA-N 1 2 445.563 4.274 50 0 IIAALO COc1ccc(OC)c(C[N@@H+]2CCOc3ccc([C@](C)(O)COc4ccccc4)cc3C2)c1 ZINC000012135618 524828950 /nfs/dbraw/zinc/82/89/50/524828950.db2.gz ARDKLIDOZVZLSR-HHHXNRCGSA-N 1 2 449.547 4.385 50 0 IIAALO COc1ccc(OC)c(C[N@H+]2CCOc3ccc([C@](C)(O)COc4ccccc4)cc3C2)c1 ZINC000012135618 524828959 /nfs/dbraw/zinc/82/89/59/524828959.db2.gz ARDKLIDOZVZLSR-HHHXNRCGSA-N 1 2 449.547 4.385 50 0 IIAALO Cc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)[N@@H+]2CCc3ccccc3C2)cc1C ZINC000022767484 525575055 /nfs/dbraw/zinc/57/50/55/525575055.db2.gz JNQRBBKNXWMANG-HSZRJFAPSA-N 1 2 426.607 4.443 50 0 IIAALO Cc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)[N@H+]2CCc3ccccc3C2)cc1C ZINC000022767484 525575063 /nfs/dbraw/zinc/57/50/63/525575063.db2.gz JNQRBBKNXWMANG-HSZRJFAPSA-N 1 2 426.607 4.443 50 0 IIAALO Cc1ccc(-n2cc(C3=CC[N@H+](CC(=O)N[C@@H](C)CCc4ccccc4)CC3)cn2)cc1 ZINC000035403842 525907230 /nfs/dbraw/zinc/90/72/30/525907230.db2.gz GTKYYKQSSBODJV-QFIPXVFZSA-N 1 2 428.580 4.407 50 0 IIAALO Cc1ccc(-n2cc(C3=CC[N@@H+](CC(=O)N[C@@H](C)CCc4ccccc4)CC3)cn2)cc1 ZINC000035403842 525907236 /nfs/dbraw/zinc/90/72/36/525907236.db2.gz GTKYYKQSSBODJV-QFIPXVFZSA-N 1 2 428.580 4.407 50 0 IIAALO COc1cccc(CNC(=O)C2CCN(c3cc(C)c4cc(NC(C)=O)ccc4[nH+]3)CC2)c1 ZINC000021704208 525963125 /nfs/dbraw/zinc/96/31/25/525963125.db2.gz YWSPNEUZYVHSOU-UHFFFAOYSA-N 1 2 446.551 4.043 50 0 IIAALO O=C(CCC1CCCCC1)N1CCC[C@H](CCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000012594701 526405360 /nfs/dbraw/zinc/40/53/60/526405360.db2.gz KSSWEAPQLBSKKC-HSZRJFAPSA-N 1 2 440.632 4.110 50 0 IIAALO Cc1noc(C)c1COc1ccc(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1 ZINC000020615900 526520688 /nfs/dbraw/zinc/52/06/88/526520688.db2.gz DYHAUELZIHQWHQ-UHFFFAOYSA-N 1 2 439.943 4.482 50 0 IIAALO Cc1noc(C)c1COc1ccc(CC(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000012547924 526522171 /nfs/dbraw/zinc/52/21/71/526522171.db2.gz JNAMBKIECUSAQH-QGZVFWFLSA-N 1 2 430.508 4.476 50 0 IIAALO c1nc(N2CCCC2)sc1C[NH+]1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 ZINC000012429939 526600352 /nfs/dbraw/zinc/60/03/52/526600352.db2.gz SKJWWCZQJPFDNA-UHFFFAOYSA-N 1 2 446.624 4.011 50 0 IIAALO Cc1sc2nc(C)nc(SCC(=O)N3CC[NH+](Cc4ccccc4)CC3)c2c1C ZINC000021554970 526888338 /nfs/dbraw/zinc/88/83/38/526888338.db2.gz DNTBONNOEPKHGR-UHFFFAOYSA-N 1 2 426.611 4.053 50 0 IIAALO Cn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1ccc(F)cc1F ZINC000021357178 527115382 /nfs/dbraw/zinc/11/53/82/527115382.db2.gz XDBLPIPGCKTGEF-UHFFFAOYSA-N 1 2 427.476 4.438 50 0 IIAALO O=S(=O)(NC[C@@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1)c1cccc(Cl)c1 ZINC000022767441 527224495 /nfs/dbraw/zinc/22/44/95/527224495.db2.gz BEJGLOBKXMVTHB-NRFANRHFSA-N 1 2 432.998 4.479 50 0 IIAALO O=S(=O)(NC[C@@H](c1ccsc1)[N@H+]1CCc2ccccc2C1)c1cccc(Cl)c1 ZINC000022767441 527224499 /nfs/dbraw/zinc/22/44/99/527224499.db2.gz BEJGLOBKXMVTHB-NRFANRHFSA-N 1 2 432.998 4.479 50 0 IIAALO O=C(Cc1cnc(-c2c(Cl)cccc2Cl)s1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012389815 527323336 /nfs/dbraw/zinc/32/33/36/527323336.db2.gz ZLZCNJGUSMAOQO-UHFFFAOYSA-N 1 2 433.364 4.403 50 0 IIAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cnn(Cc2ccccc2Cl)c1)c1ccc(Cl)cc1 ZINC000021864362 527464533 /nfs/dbraw/zinc/46/45/33/527464533.db2.gz YCCKDHBZTCTAKM-HXUWFJFHSA-N 1 2 440.334 4.491 50 0 IIAALO CC(C)N(C)c1nc(N2CCCCC2)[nH+]c2c1CN(C(=O)c1ccc(Cl)cc1)CC2 ZINC000034678696 555797703 /nfs/dbraw/zinc/79/77/03/555797703.db2.gz BBMXWJHVSZMNQH-UHFFFAOYSA-N 1 2 427.980 4.163 50 0 IIAALO C[NH+]1CCN(C(=O)c2csc(-c3ccc(OCc4cc(F)cc(F)c4)cc3)n2)CC1 ZINC000034717243 555867261 /nfs/dbraw/zinc/86/72/61/555867261.db2.gz AJPVZNZBQFULRY-UHFFFAOYSA-N 1 2 429.492 4.055 50 0 IIAALO COc1ccccc1Oc1nc(N2CCC(C)CC2)nc2c1C[N@H+](Cc1cccn1C)CC2 ZINC000034755890 555901167 /nfs/dbraw/zinc/90/11/67/555901167.db2.gz DDAHTIUGUFCXPY-UHFFFAOYSA-N 1 2 447.583 4.411 50 0 IIAALO COc1ccccc1Oc1nc(N2CCC(C)CC2)nc2c1C[N@@H+](Cc1cccn1C)CC2 ZINC000034755890 555901170 /nfs/dbraw/zinc/90/11/70/555901170.db2.gz DDAHTIUGUFCXPY-UHFFFAOYSA-N 1 2 447.583 4.411 50 0 IIAALO COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[nH+]cn3CCc2ccccc2)cc1OC ZINC000008973366 556237947 /nfs/dbraw/zinc/23/79/47/556237947.db2.gz LCJWEWLPCCXSNW-UHFFFAOYSA-N 1 2 437.521 4.097 50 0 IIAALO Cc1cc(N2CCN(C(=O)c3ccccc3C(=O)c3ccc(F)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000032753159 556322139 /nfs/dbraw/zinc/32/21/39/556322139.db2.gz CJHAQVTYXPQJBW-UHFFFAOYSA-N 1 2 446.526 4.241 50 0 IIAALO FC(F)(F)c1cccc(Cc2noc(C[N@@H+]3CCC[C@@H](OCc4ccccn4)C3)n2)c1 ZINC000011665407 556346024 /nfs/dbraw/zinc/34/60/24/556346024.db2.gz GXRNHCPKVSWXAW-LJQANCHMSA-N 1 2 432.446 4.255 50 0 IIAALO FC(F)(F)c1cccc(Cc2noc(C[N@H+]3CCC[C@@H](OCc4ccccn4)C3)n2)c1 ZINC000011665407 556346028 /nfs/dbraw/zinc/34/60/28/556346028.db2.gz GXRNHCPKVSWXAW-LJQANCHMSA-N 1 2 432.446 4.255 50 0 IIAALO COc1ccc(Cc2noc(C[N@@H+]3CCC[C@@H](C(=O)CCc4ccccc4)C3)n2)cc1OC ZINC000011879559 556371736 /nfs/dbraw/zinc/37/17/36/556371736.db2.gz MGRPGSBREQWWBS-OAQYLSRUSA-N 1 2 449.551 4.092 50 0 IIAALO COc1ccc(Cc2noc(C[N@H+]3CCC[C@@H](C(=O)CCc4ccccc4)C3)n2)cc1OC ZINC000011879559 556371737 /nfs/dbraw/zinc/37/17/37/556371737.db2.gz MGRPGSBREQWWBS-OAQYLSRUSA-N 1 2 449.551 4.092 50 0 IIAALO COc1ccc(-c2cc(C(=O)NCc3cc[nH+]c(N(C)C)c3)c3ccccc3n2)cc1OC ZINC000032830763 556417114 /nfs/dbraw/zinc/41/71/14/556417114.db2.gz RWGHRRVFCYHUNY-UHFFFAOYSA-N 1 2 442.519 4.310 50 0 IIAALO Cc1cc(I)ccc1NC(=O)C[N@@H+]1CCc2sccc2[C@@H]1C ZINC000012993834 556429695 /nfs/dbraw/zinc/42/96/95/556429695.db2.gz VHDLAUQARHZLMA-LBPRGKRZSA-N 1 2 426.323 4.219 50 0 IIAALO Cc1cc(I)ccc1NC(=O)C[N@H+]1CCc2sccc2[C@@H]1C ZINC000012993834 556429696 /nfs/dbraw/zinc/42/96/96/556429696.db2.gz VHDLAUQARHZLMA-LBPRGKRZSA-N 1 2 426.323 4.219 50 0 IIAALO COc1ccc(NC(=O)c2ccccc2NC(=O)C[N@@H+]2CCC[C@@H]2c2cccn2C)cc1 ZINC000013128036 556477147 /nfs/dbraw/zinc/47/71/47/556477147.db2.gz XDSYHFXTYXXCQK-HSZRJFAPSA-N 1 2 432.524 4.062 50 0 IIAALO COc1ccc(NC(=O)c2ccccc2NC(=O)C[N@H+]2CCC[C@@H]2c2cccn2C)cc1 ZINC000013128036 556477150 /nfs/dbraw/zinc/47/71/50/556477150.db2.gz XDSYHFXTYXXCQK-HSZRJFAPSA-N 1 2 432.524 4.062 50 0 IIAALO Cc1ccc(C[N@@H+](C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)s1 ZINC000014999597 556479534 /nfs/dbraw/zinc/47/95/34/556479534.db2.gz PEDJHYDZFBYJCM-SFHVURJKSA-N 1 2 429.615 4.146 50 0 IIAALO Cc1ccc(C[N@H+](C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)s1 ZINC000014999597 556479538 /nfs/dbraw/zinc/47/95/38/556479538.db2.gz PEDJHYDZFBYJCM-SFHVURJKSA-N 1 2 429.615 4.146 50 0 IIAALO COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccoc3)c(N3CCCC3)[nH+]c2c1 ZINC000015071295 556496273 /nfs/dbraw/zinc/49/62/73/556496273.db2.gz KTCCBUCIMGFZHZ-JOCHJYFZSA-N 1 2 435.524 4.258 50 0 IIAALO CCOc1ccccc1-c1noc(C[N@@H+]2CCCC[C@H]2CNC(=O)Nc2ccccc2)n1 ZINC000030590398 556499094 /nfs/dbraw/zinc/49/90/94/556499094.db2.gz REIXSYVTOVVCTB-IBGZPJMESA-N 1 2 435.528 4.312 50 0 IIAALO CCOc1ccccc1-c1noc(C[N@H+]2CCCC[C@H]2CNC(=O)Nc2ccccc2)n1 ZINC000030590398 556499096 /nfs/dbraw/zinc/49/90/96/556499096.db2.gz REIXSYVTOVVCTB-IBGZPJMESA-N 1 2 435.528 4.312 50 0 IIAALO Cc1nc(COc2ccc(F)cc2)sc1C(=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000032898828 556516833 /nfs/dbraw/zinc/51/68/33/556516833.db2.gz JIZQFDKLHYAVJA-UHFFFAOYSA-N 1 2 431.558 4.189 50 0 IIAALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000022146491 556577841 /nfs/dbraw/zinc/57/78/41/556577841.db2.gz HVCIWYMUPLHVAR-FQEVSTJZSA-N 1 2 439.874 4.344 50 0 IIAALO O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)Nc1nc(C[NH+]2CCCC2)cs1 ZINC000032978580 556600880 /nfs/dbraw/zinc/60/08/80/556600880.db2.gz BURYKRNFWJTKDD-NRFANRHFSA-N 1 2 434.565 4.239 50 0 IIAALO COc1ccccc1[C@@H]1C[N@H+](CC(=O)N(C)[C@@H](C)c2nccs2)Cc2ccccc2O1 ZINC000039355512 556628001 /nfs/dbraw/zinc/62/80/01/556628001.db2.gz INGICHJDQCTECO-JTSKRJEESA-N 1 2 437.565 4.307 50 0 IIAALO COc1ccccc1[C@@H]1C[N@@H+](CC(=O)N(C)[C@@H](C)c2nccs2)Cc2ccccc2O1 ZINC000039355512 556628003 /nfs/dbraw/zinc/62/80/03/556628003.db2.gz INGICHJDQCTECO-JTSKRJEESA-N 1 2 437.565 4.307 50 0 IIAALO O=C(N[C@@H](Cc1[nH]cc[nH+]1)c1ccccc1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000010644017 556691382 /nfs/dbraw/zinc/69/13/82/556691382.db2.gz ZCFFERCXUGOJTA-CTNGQTDRSA-N 1 2 436.943 4.016 50 0 IIAALO CC(=O)c1cccc(OC[C@H](O)Cn2c3ccccc3[nH+]c2N(C)Cc2ccccc2)c1 ZINC000057986923 556750385 /nfs/dbraw/zinc/75/03/85/556750385.db2.gz CWNSVPPOSSTAEI-JOCHJYFZSA-N 1 2 429.520 4.315 50 0 IIAALO O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019597027 556831005 /nfs/dbraw/zinc/83/10/05/556831005.db2.gz ZANCIPHJHVIELA-UHFFFAOYSA-N 1 2 426.969 4.436 50 0 IIAALO CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCc4c[nH+]c[nH]4)cc3n2)cc1 ZINC000019635657 556835123 /nfs/dbraw/zinc/83/51/23/556835123.db2.gz RJDKBYZLVFOVSE-UHFFFAOYSA-N 1 2 442.445 4.234 50 0 IIAALO CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCc4c[nH]c[nH+]4)cc3n2)cc1 ZINC000019635657 556835128 /nfs/dbraw/zinc/83/51/28/556835128.db2.gz RJDKBYZLVFOVSE-UHFFFAOYSA-N 1 2 442.445 4.234 50 0 IIAALO Cc1ccc(CNC(=O)[C@H]2CCCN(c3[nH]c4ccc(Br)cc4[nH+]3)C2)cc1 ZINC000033071278 556851408 /nfs/dbraw/zinc/85/14/08/556851408.db2.gz MBAXTMRTIQAUEO-INIZCTEOSA-N 1 2 427.346 4.167 50 0 IIAALO COc1cc(OC)c(NC(=O)C2CCN(c3ccc(-n4cccc4)c[nH+]3)CC2)cc1Cl ZINC000033106171 556858577 /nfs/dbraw/zinc/85/85/77/556858577.db2.gz MKNDEQWBZFMLDA-UHFFFAOYSA-N 1 2 440.931 4.398 50 0 IIAALO COc1ccc(NC(=O)N2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3)CC2)cc1 ZINC000033106572 556859136 /nfs/dbraw/zinc/85/91/36/556859136.db2.gz YASSYERGTRSCIO-UHFFFAOYSA-N 1 2 441.535 4.447 50 0 IIAALO CC[N@H+](CCCNC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)c1cccc(C)c1 ZINC000004669567 556864590 /nfs/dbraw/zinc/86/45/90/556864590.db2.gz ICCKEPIIHCJCID-QFIPXVFZSA-N 1 2 427.976 4.172 50 0 IIAALO CC[N@@H+](CCCNC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)c1cccc(C)c1 ZINC000004669567 556864593 /nfs/dbraw/zinc/86/45/93/556864593.db2.gz ICCKEPIIHCJCID-QFIPXVFZSA-N 1 2 427.976 4.172 50 0 IIAALO CCCC[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)[C@H](C)C(=O)OCC ZINC000004717816 556888610 /nfs/dbraw/zinc/88/86/10/556888610.db2.gz RAULTZXKEFSVFO-OAQYLSRUSA-N 1 2 428.573 4.213 50 0 IIAALO CCCC[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)[C@H](C)C(=O)OCC ZINC000004717816 556888615 /nfs/dbraw/zinc/88/86/15/556888615.db2.gz RAULTZXKEFSVFO-OAQYLSRUSA-N 1 2 428.573 4.213 50 0 IIAALO O=C1C[C@@H](c2cccc(Cl)c2)Cc2nc(N3CC[NH+](Cc4ccccc4)CC3)ncc21 ZINC000019899866 556941656 /nfs/dbraw/zinc/94/16/56/556941656.db2.gz OUCCDOMIEIZDKC-FQEVSTJZSA-N 1 2 432.955 4.365 50 0 IIAALO CC[C@@]1(C)Cc2c(sc3nc(SC(C)C)nc(NCC[NH+]4CCOCC4)c23)CO1 ZINC000020389360 557012492 /nfs/dbraw/zinc/01/24/92/557012492.db2.gz NJUAYBMLLSUSEJ-NRFANRHFSA-N 1 2 436.647 4.177 50 0 IIAALO O=C(NCc1cccnc1Oc1cccc(F)c1)Nc1ccccc1C[NH+]1CCOCC1 ZINC000048288149 557053621 /nfs/dbraw/zinc/05/36/21/557053621.db2.gz HTPCJRVIEQKSEN-UHFFFAOYSA-N 1 2 436.487 4.167 50 0 IIAALO Cc1ccc(O[C@@H](C)C(=O)N[C@@H](c2[nH+]ccn2C)c2ccccc2)c(Br)c1 ZINC000048361796 557074011 /nfs/dbraw/zinc/07/40/11/557074011.db2.gz RTDMNNBZYHBVGQ-HNAYVOBHSA-N 1 2 428.330 4.164 50 0 IIAALO O=C(CCc1ccc(-c2ccccc2F)o1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023873254 557122061 /nfs/dbraw/zinc/12/20/61/557122061.db2.gz FAYLKTKBPYQZIE-UHFFFAOYSA-N 1 2 436.483 4.091 50 0 IIAALO C[C@H](Sc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)c1nc2ccccc2c(=O)[nH]1 ZINC000023970559 557128641 /nfs/dbraw/zinc/12/86/41/557128641.db2.gz CWMMOJFMSQRFGB-KRWDZBQOSA-N 1 2 446.580 4.012 50 0 IIAALO O=C(c1cnc2ccccc2n1)N1CC[NH+](Cc2ccc(-c3ccccc3F)s2)CC1 ZINC000024880390 557176603 /nfs/dbraw/zinc/17/66/03/557176603.db2.gz YVWSDFVBLCOUQD-UHFFFAOYSA-N 1 2 432.524 4.455 50 0 IIAALO COC(=O)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2NC=NC2=[NH+]3)cc1 ZINC000025783934 557226519 /nfs/dbraw/zinc/22/65/19/557226519.db2.gz KKZSZBBAUXEDID-YADHBBJMSA-N 1 2 442.500 4.339 50 0 IIAALO Cc1cc(C)c(NC(=O)C[N@@H+](C)Cc2cc(=O)n3c(-c4ccccc4)csc3n2)c(C)c1 ZINC000023830603 557376261 /nfs/dbraw/zinc/37/62/61/557376261.db2.gz YQPSGIHEKOFOGZ-UHFFFAOYSA-N 1 2 446.576 4.419 50 0 IIAALO Cc1cc(C)c(NC(=O)C[N@H+](C)Cc2cc(=O)n3c(-c4ccccc4)csc3n2)c(C)c1 ZINC000023830603 557376264 /nfs/dbraw/zinc/37/62/64/557376264.db2.gz YQPSGIHEKOFOGZ-UHFFFAOYSA-N 1 2 446.576 4.419 50 0 IIAALO Cc1ccc([C@@H](C)NC(=O)C[N@@H+]2CCc3ccccc3[C@H]2C(=O)N2CCC(C)CC2)c(C)c1 ZINC000106465855 557529621 /nfs/dbraw/zinc/52/96/21/557529621.db2.gz VWKUODNEDFVZNT-AMGIVPHBSA-N 1 2 447.623 4.339 50 0 IIAALO Cc1ccc([C@@H](C)NC(=O)C[N@H+]2CCc3ccccc3[C@H]2C(=O)N2CCC(C)CC2)c(C)c1 ZINC000106465855 557529622 /nfs/dbraw/zinc/52/96/22/557529622.db2.gz VWKUODNEDFVZNT-AMGIVPHBSA-N 1 2 447.623 4.339 50 0 IIAALO Cc1cccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(NCCCn3cc[nH+]c3)o2)c1 ZINC000039844674 557669556 /nfs/dbraw/zinc/66/95/56/557669556.db2.gz KXMKOMUACOPLCI-UHFFFAOYSA-N 1 2 440.500 4.321 50 0 IIAALO O=C(C[NH+]1CCC(c2cnccn2)CC1)N1N=C(c2cccs2)C[C@H]1c1cccs1 ZINC000225571000 557744486 /nfs/dbraw/zinc/74/44/86/557744486.db2.gz GFSWKAFNHHUESX-IBGZPJMESA-N 1 2 437.594 4.157 50 0 IIAALO C[C@H](C[N@@H+]1CCO[C@H](c2nccs2)C1)C(=O)c1ccccc1NC(=O)OC(C)(C)C ZINC000225847126 557784605 /nfs/dbraw/zinc/78/46/05/557784605.db2.gz GBCXJLBAJTWJGL-QAPCUYQASA-N 1 2 431.558 4.382 50 0 IIAALO C[C@H](C[N@H+]1CCO[C@H](c2nccs2)C1)C(=O)c1ccccc1NC(=O)OC(C)(C)C ZINC000225847126 557784608 /nfs/dbraw/zinc/78/46/08/557784608.db2.gz GBCXJLBAJTWJGL-QAPCUYQASA-N 1 2 431.558 4.382 50 0 IIAALO C[N@@H+]1C[C@H](c2ccccc2Cl)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000036382168 563093841 /nfs/dbraw/zinc/09/38/41/563093841.db2.gz OXKPSTZIEWTELD-PBXQCXKZSA-N 1 2 444.918 4.478 50 0 IIAALO C[N@H+]1C[C@H](c2ccccc2Cl)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000036382168 563093843 /nfs/dbraw/zinc/09/38/43/563093843.db2.gz OXKPSTZIEWTELD-PBXQCXKZSA-N 1 2 444.918 4.478 50 0 IIAALO O=C(NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 ZINC000058136006 563143393 /nfs/dbraw/zinc/14/33/93/563143393.db2.gz GTTTWLWTAGZCEL-QHCPKHFHSA-N 1 2 438.934 4.167 50 0 IIAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)c1ccccc1 ZINC000025159556 568645532 /nfs/dbraw/zinc/64/55/32/568645532.db2.gz WQBHWCZZXCSYKW-LJQANCHMSA-N 1 2 436.313 4.092 50 0 IIAALO COC(=O)c1ccc(C)c(N(Cc2[nH]c[nH+]c2C)C(=O)CSc2ccc(OC)cc2)c1 ZINC000084185486 568795820 /nfs/dbraw/zinc/79/58/20/568795820.db2.gz PAPGQEANWUXDAV-UHFFFAOYSA-N 1 2 439.537 4.147 50 0 IIAALO Cc1cc(C)c(S(=O)(=O)Nc2ccc(Nc3cc(N(C)C)[nH+]c(C)n3)cc2)cc1C ZINC000015671323 568802868 /nfs/dbraw/zinc/80/28/68/568802868.db2.gz UZUUGSOMFSYIHY-UHFFFAOYSA-N 1 2 425.558 4.321 50 0 IIAALO Cc1nc(N2CCCC2)cc(Nc2ccc(NS(=O)(=O)c3ccccc3F)cc2)[nH+]1 ZINC000015671343 568802978 /nfs/dbraw/zinc/80/29/78/568802978.db2.gz DTRFGZBPIQIXJU-UHFFFAOYSA-N 1 2 427.505 4.069 50 0 IIAALO Cc1nc(Nc2ccc(NS(=O)(=O)c3ccccc3F)cc2)cc(N2CCCC2)[nH+]1 ZINC000015671343 568802979 /nfs/dbraw/zinc/80/29/79/568802979.db2.gz DTRFGZBPIQIXJU-UHFFFAOYSA-N 1 2 427.505 4.069 50 0 IIAALO CCC[N@H+](CC(=O)Nc1cc(Cl)ccc1Cl)Cc1cc(=O)n2cccc(C)c2n1 ZINC000032510854 568812108 /nfs/dbraw/zinc/81/21/08/568812108.db2.gz YMHMXIOZHQMIJK-UHFFFAOYSA-N 1 2 433.339 4.160 50 0 IIAALO CCC[N@@H+](CC(=O)Nc1cc(Cl)ccc1Cl)Cc1cc(=O)n2cccc(C)c2n1 ZINC000032510854 568812109 /nfs/dbraw/zinc/81/21/09/568812109.db2.gz YMHMXIOZHQMIJK-UHFFFAOYSA-N 1 2 433.339 4.160 50 0 IIAALO O=C(NC[C@H](c1cccnc1)[N@@H+]1CCc2ccccc2C1)c1ccc(Br)cc1 ZINC000015882575 568857043 /nfs/dbraw/zinc/85/70/43/568857043.db2.gz FOANUSGRZGWOAI-JOCHJYFZSA-N 1 2 436.353 4.374 50 0 IIAALO O=C(NC[C@H](c1cccnc1)[N@H+]1CCc2ccccc2C1)c1ccc(Br)cc1 ZINC000015882575 568857045 /nfs/dbraw/zinc/85/70/45/568857045.db2.gz FOANUSGRZGWOAI-JOCHJYFZSA-N 1 2 436.353 4.374 50 0 IIAALO COc1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2cccc(Cl)c2)cc1 ZINC000009517704 568883637 /nfs/dbraw/zinc/88/36/37/568883637.db2.gz WCFIHSYTLWFRGI-UHFFFAOYSA-N 1 2 425.901 4.208 50 0 IIAALO C[C@@H](NC(=O)C[NH+](Cc1cccs1)Cc1cccs1)c1ccc2c(c1)OCCO2 ZINC000016396745 568887360 /nfs/dbraw/zinc/88/73/60/568887360.db2.gz MRNJJPYFHAKLOM-MRXNPFEDSA-N 1 2 428.579 4.460 50 0 IIAALO CN(C)C(=O)Nc1ccc(Cl)c(C(=O)NCc2ccc(N3CCCCCC3)[nH+]c2)c1 ZINC000089312040 568920789 /nfs/dbraw/zinc/92/07/89/568920789.db2.gz BSMXRYNZENZEJT-UHFFFAOYSA-N 1 2 429.952 4.139 50 0 IIAALO CCNC(=O)N(CC)Cc1nn(-c2ccc(C)cc2)c2c1C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000035887336 568930966 /nfs/dbraw/zinc/93/09/66/568930966.db2.gz VSSOSJANATUREQ-UHFFFAOYSA-N 1 2 449.574 4.430 50 0 IIAALO CCNC(=O)N(CC)Cc1nn(-c2ccc(C)cc2)c2c1C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000035887336 568930968 /nfs/dbraw/zinc/93/09/68/568930968.db2.gz VSSOSJANATUREQ-UHFFFAOYSA-N 1 2 449.574 4.430 50 0 IIAALO Cc1ccc(C)c(-c2csc3[nH]c(C[N@@H+](C[C@H](O)COC(C)C)C4CC4)nc(=O)c23)c1 ZINC000036206521 568973028 /nfs/dbraw/zinc/97/30/28/568973028.db2.gz SBWCBKMBKCLEJR-SFHVURJKSA-N 1 2 441.597 4.019 50 0 IIAALO Cc1ccc(C)c(-c2csc3[nH]c(C[N@H+](C[C@H](O)COC(C)C)C4CC4)nc(=O)c23)c1 ZINC000036206521 568973031 /nfs/dbraw/zinc/97/30/31/568973031.db2.gz SBWCBKMBKCLEJR-SFHVURJKSA-N 1 2 441.597 4.019 50 0 IIAALO O=S(=O)(NCCn1c2ccccc2[nH+]c1CCc1ccccc1)c1ccccc1Cl ZINC000064888179 568979324 /nfs/dbraw/zinc/97/93/24/568979324.db2.gz MAASBFDYCQVYMN-UHFFFAOYSA-N 1 2 439.968 4.453 50 0 IIAALO COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)C[NH+]1CCN(c2ccccc2F)CC1 ZINC000169681423 568992275 /nfs/dbraw/zinc/99/22/75/568992275.db2.gz OUGCMQAAKXEPBQ-SFHVURJKSA-N 1 2 425.548 4.275 50 0 IIAALO O=C(CSc1[nH+]ccc2c1ccn2Cc1ccc(F)cc1)NCc1ccc2c(c1)OCO2 ZINC000065118293 569109081 /nfs/dbraw/zinc/10/90/81/569109081.db2.gz PCLNBCWAGXAGCI-UHFFFAOYSA-N 1 2 449.507 4.361 50 0 IIAALO COc1ccc(-c2noc(C3CC[NH+](CC(=O)Nc4ccccc4Cl)CC3)n2)cc1 ZINC000065184188 569114080 /nfs/dbraw/zinc/11/40/80/569114080.db2.gz VHZCAGUWJNYHTP-UHFFFAOYSA-N 1 2 426.904 4.217 50 0 IIAALO COc1cccc(C(=O)N2CCC[C@@]3(C2)Nc2ccccc2NC3=[NH+]C(C)(C)C)c1OC ZINC000065260067 569125025 /nfs/dbraw/zinc/12/50/25/569125025.db2.gz UQNVERAALKNKOS-VWLOTQADSA-N 1 2 436.556 4.222 50 0 IIAALO COc1ccc(C(=O)N2CCC[C@@]3(C2)Nc2ccccc2NC3=[NH+]C(C)(C)C)cc1OC ZINC000065260087 569125044 /nfs/dbraw/zinc/12/50/44/569125044.db2.gz TUDZOMBOXSGLKA-VWLOTQADSA-N 1 2 436.556 4.222 50 0 IIAALO COc1ccc(OC)c(NC(=O)Nc2ccc(Nc3cc(-n4cc[nH+]c4)ncn3)cc2)c1 ZINC000036705856 569134504 /nfs/dbraw/zinc/13/45/04/569134504.db2.gz FJOJUVSUPZZAOR-UHFFFAOYSA-N 1 2 431.456 4.067 50 0 IIAALO COC(=O)C[C@](C)([NH2+]Cc1nc(-c2cccc(C(F)(F)F)c2)no1)c1cccc(OC)c1 ZINC000170607303 569144181 /nfs/dbraw/zinc/14/41/81/569144181.db2.gz YEBGSJDFTUCRCS-NRFANRHFSA-N 1 2 449.429 4.332 50 0 IIAALO CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1CCCC[N@@H+]1Cc1noc(Cc2ccccc2)n1 ZINC000089662065 569160988 /nfs/dbraw/zinc/16/09/88/569160988.db2.gz YDYYUEBKQAIUBI-VQTJNVASSA-N 1 2 426.561 4.414 50 0 IIAALO CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1CCCC[N@H+]1Cc1noc(Cc2ccccc2)n1 ZINC000089662065 569160989 /nfs/dbraw/zinc/16/09/89/569160989.db2.gz YDYYUEBKQAIUBI-VQTJNVASSA-N 1 2 426.561 4.414 50 0 IIAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1 ZINC000002453253 569305542 /nfs/dbraw/zinc/30/55/42/569305542.db2.gz PNPFYFLIZOUWBP-UHFFFAOYSA-N 1 2 431.855 4.478 50 0 IIAALO CC(C)(C)OC(=O)N1CC[N@H+](Cc2nnc(Cc3ccccc3)o2)C2(CCCCC2)C1 ZINC000078970180 569320997 /nfs/dbraw/zinc/32/09/97/569320997.db2.gz WMBWYPUVMDQBJT-UHFFFAOYSA-N 1 2 426.561 4.416 50 0 IIAALO CC(C)(C)OC(=O)N1CC[N@@H+](Cc2nnc(Cc3ccccc3)o2)C2(CCCCC2)C1 ZINC000078970180 569320999 /nfs/dbraw/zinc/32/09/99/569320999.db2.gz WMBWYPUVMDQBJT-UHFFFAOYSA-N 1 2 426.561 4.416 50 0 IIAALO COc1ccc2c(c1)CC[C@H]1[C@H]3CC[C@@H](OC(=O)CC[NH+]4CCOCC4)[C@@]3(C)CC[C@H]21 ZINC000020111502 569334619 /nfs/dbraw/zinc/33/46/19/569334619.db2.gz UXZOQOXHDQJUIB-YLLXKFEGSA-N 1 2 427.585 4.185 50 0 biogenic IIAALO Cn1nc(-c2ccccc2F)c2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)sc21 ZINC000020237860 569357467 /nfs/dbraw/zinc/35/74/67/569357467.db2.gz PCCSGWONXTVYKK-UHFFFAOYSA-N 1 2 434.540 4.399 50 0 IIAALO Brc1cnc(C[N@H+](CCc2ccccc2)[C@H]2CCOC2)c(Br)c1 ZINC000096013609 569380296 /nfs/dbraw/zinc/38/02/96/569380296.db2.gz ZANZNSAMYHBPGM-INIZCTEOSA-N 1 2 440.179 4.440 50 0 IIAALO Brc1cnc(C[N@@H+](CCc2ccccc2)[C@H]2CCOC2)c(Br)c1 ZINC000096013609 569380297 /nfs/dbraw/zinc/38/02/97/569380297.db2.gz ZANZNSAMYHBPGM-INIZCTEOSA-N 1 2 440.179 4.440 50 0 IIAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)c3ccco3)CC2)c1Cc1ccccc1F ZINC000096316801 569392852 /nfs/dbraw/zinc/39/28/52/569392852.db2.gz IUHQATALBCJBFN-UHFFFAOYSA-N 1 2 436.531 4.448 50 0 IIAALO CCOc1ccccc1N1CC[NH+](Cc2nc(-c3cccc(Br)c3)no2)CC1 ZINC000057315219 569430777 /nfs/dbraw/zinc/43/07/77/569430777.db2.gz MVDLAEDHNOPEEG-UHFFFAOYSA-N 1 2 443.345 4.220 50 0 IIAALO COc1cccc(NC(=O)[C@@H](c2ccccc2)[NH+]2CCN(c3cccc(OC)c3)CC2)c1 ZINC000030963437 569451769 /nfs/dbraw/zinc/45/17/69/569451769.db2.gz WWQQTBIOIIPLDK-RUZDIDTESA-N 1 2 431.536 4.206 50 0 IIAALO COc1ccc(C[N@H+](C)CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1OC ZINC000003540735 569453646 /nfs/dbraw/zinc/45/36/46/569453646.db2.gz DSKLDCFXRJRMKT-UHFFFAOYSA-N 1 2 433.508 4.027 50 0 IIAALO COc1ccc(C[N@@H+](C)CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1OC ZINC000003540735 569453647 /nfs/dbraw/zinc/45/36/47/569453647.db2.gz DSKLDCFXRJRMKT-UHFFFAOYSA-N 1 2 433.508 4.027 50 0 IIAALO O=S(=O)(Cc1cccc(Cl)c1)NC[C@H](c1ccco1)[N@@H+]1CCc2ccccc2C1 ZINC000038632647 569465069 /nfs/dbraw/zinc/46/50/69/569465069.db2.gz SQVPMMJPRGJLAN-OAQYLSRUSA-N 1 2 430.957 4.152 50 0 IIAALO O=S(=O)(Cc1cccc(Cl)c1)NC[C@H](c1ccco1)[N@H+]1CCc2ccccc2C1 ZINC000038632647 569465070 /nfs/dbraw/zinc/46/50/70/569465070.db2.gz SQVPMMJPRGJLAN-OAQYLSRUSA-N 1 2 430.957 4.152 50 0 IIAALO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)N[C@H]1CCCc2ccccc21 ZINC000008727598 569472384 /nfs/dbraw/zinc/47/23/84/569472384.db2.gz GLOBEMRIVQJEIM-QFIPXVFZSA-N 1 2 447.608 4.149 50 0 IIAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)N1CC=C(c2ccccc2)CC1 ZINC000008749053 569473263 /nfs/dbraw/zinc/47/32/63/569473263.db2.gz PQWKFLUKBBKJTB-UHFFFAOYSA-N 1 2 427.533 4.224 50 0 IIAALO CC[N@H+](CCCNC(=O)c1ccc2nc(N3CCOCC3)sc2c1)c1cccc(C)c1 ZINC000008912747 569485104 /nfs/dbraw/zinc/48/51/04/569485104.db2.gz SXWAONMPQRQCGY-UHFFFAOYSA-N 1 2 438.597 4.088 50 0 IIAALO CC[N@@H+](CCCNC(=O)c1ccc2nc(N3CCOCC3)sc2c1)c1cccc(C)c1 ZINC000008912747 569485105 /nfs/dbraw/zinc/48/51/05/569485105.db2.gz SXWAONMPQRQCGY-UHFFFAOYSA-N 1 2 438.597 4.088 50 0 IIAALO Cc1cc(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)n(-c2ccc(C)cc2)n1 ZINC000008981624 569494478 /nfs/dbraw/zinc/49/44/78/569494478.db2.gz GQFKZQAYSITDBC-QFIPXVFZSA-N 1 2 446.551 4.426 50 0 IIAALO Cc1cc(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)n(-c2ccc(C)cc2)n1 ZINC000008981624 569494479 /nfs/dbraw/zinc/49/44/79/569494479.db2.gz GQFKZQAYSITDBC-QFIPXVFZSA-N 1 2 446.551 4.426 50 0 IIAALO CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)N1CC[NH+](Cc2cc(OC)ccc2OC)CC1 ZINC000040161177 569495130 /nfs/dbraw/zinc/49/51/30/569495130.db2.gz CDGNFSDFIPZGQJ-VQTJNVASSA-N 1 2 439.600 4.362 50 0 IIAALO CCNc1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3ccc(OCC)cc3)cc2)n1 ZINC000009572426 569547739 /nfs/dbraw/zinc/54/77/39/569547739.db2.gz ASFBNRUPIWJEPZ-UHFFFAOYSA-N 1 2 427.530 4.160 50 0 IIAALO Cc1c(C(=O)Nc2ccc(C)cc2)sc2ncnc(N3CCN(c4cccc[nH+]4)CC3)c12 ZINC000002911662 132258541 /nfs/dbraw/zinc/25/85/41/132258541.db2.gz BASQYWMEFKFNOC-UHFFFAOYSA-N 1 2 444.564 4.282 50 0 IIAALO COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(N3CC[C@@H]4CCC[N@@H+]4C3)n2)cc1 ZINC000008456331 132282311 /nfs/dbraw/zinc/28/23/11/132282311.db2.gz FQXPNWQBKLIHOQ-IBGZPJMESA-N 1 2 447.543 4.008 50 0 IIAALO COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(N3CC[C@@H]4CCC[N@H+]4C3)n2)cc1 ZINC000008456331 132282313 /nfs/dbraw/zinc/28/23/13/132282313.db2.gz FQXPNWQBKLIHOQ-IBGZPJMESA-N 1 2 447.543 4.008 50 0 IIAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccc(C)cc2)cn3C2CC2)CC1 ZINC000008993209 132300074 /nfs/dbraw/zinc/30/00/74/132300074.db2.gz AIOMGBSZYZCSRP-UHFFFAOYSA-N 1 2 448.542 4.178 50 0 IIAALO Cc1cccc(C(=O)Nc2c3ccccc3oc2C(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000009265462 132311970 /nfs/dbraw/zinc/31/19/70/132311970.db2.gz ZTONHZBSPUZWNN-UHFFFAOYSA-N 1 2 440.503 4.351 50 0 IIAALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccs1)Nc1ccc(N2CCOCC2)cc1 ZINC000009714297 132327143 /nfs/dbraw/zinc/32/71/43/132327143.db2.gz VNHCFHSLPDBOJU-QHCPKHFHSA-N 1 2 439.606 4.232 50 0 IIAALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccs1)Nc1ccc(N2CCOCC2)cc1 ZINC000009714297 132327144 /nfs/dbraw/zinc/32/71/44/132327144.db2.gz VNHCFHSLPDBOJU-QHCPKHFHSA-N 1 2 439.606 4.232 50 0 IIAALO CC[NH+]1CCN([C@@H](c2cccc(Cl)c2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000022798408 521695733 /nfs/dbraw/zinc/69/57/33/521695733.db2.gz BAXTXDZRTFRHQJ-KRWDZBQOSA-N 1 2 443.960 4.137 50 0 IIAALO C[N@H+](CC(=O)Nc1c(Cl)cccc1C(F)(F)F)Cc1ccccc1N1CCOCC1 ZINC000012606838 522497587 /nfs/dbraw/zinc/49/75/87/522497587.db2.gz VUMFZIMHDUECHS-UHFFFAOYSA-N 1 2 441.881 4.266 50 0 IIAALO C[N@@H+](CC(=O)Nc1c(Cl)cccc1C(F)(F)F)Cc1ccccc1N1CCOCC1 ZINC000012606838 522497596 /nfs/dbraw/zinc/49/75/96/522497596.db2.gz VUMFZIMHDUECHS-UHFFFAOYSA-N 1 2 441.881 4.266 50 0 IIAALO C[N@H+](Cc1cc2cc(F)ccc2[nH]1)Cc1c(C(=O)N2CCCCC2)nc2sccn12 ZINC000020451935 523184207 /nfs/dbraw/zinc/18/42/07/523184207.db2.gz AJAUTXCFAQRXDX-UHFFFAOYSA-N 1 2 425.533 4.274 50 0 IIAALO C[N@@H+](Cc1cc2cc(F)ccc2[nH]1)Cc1c(C(=O)N2CCCCC2)nc2sccn12 ZINC000020451935 523184217 /nfs/dbraw/zinc/18/42/17/523184217.db2.gz AJAUTXCFAQRXDX-UHFFFAOYSA-N 1 2 425.533 4.274 50 0 IIAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)COc2ccccc2)CC1 ZINC000035889732 523709790 /nfs/dbraw/zinc/70/97/90/523709790.db2.gz YXYJGCJKRTWFPS-UHFFFAOYSA-N 1 2 430.552 4.050 50 0 IIAALO CC[C@H](C)CN1C(=O)[C@H]([C@@H](C)CC)[NH2+]C12CCN(C(=S)Nc1ccc(OC)cc1)CC2 ZINC000036028027 523879893 /nfs/dbraw/zinc/87/98/93/523879893.db2.gz JYEWJBAJIULCDQ-WFXMLNOXSA-N 1 2 446.661 4.077 50 0 IIAALO COc1cccc([C@@H](CNc2[nH+]cnc3c2cnn3C)c2c[nH]c3ccccc32)c1OC ZINC000021995666 524097566 /nfs/dbraw/zinc/09/75/66/524097566.db2.gz FEGDSTVCYMBDHA-GOSISDBHSA-N 1 2 428.496 4.106 50 0 IIAALO COc1cccc([C@H](CNc2[nH+]cnc3c2cnn3C)c2c[nH]c3ccccc32)c1OC ZINC000021995671 524161249 /nfs/dbraw/zinc/16/12/49/524161249.db2.gz FEGDSTVCYMBDHA-SFHVURJKSA-N 1 2 428.496 4.106 50 0 IIAALO C[C@@H](C(=O)Nc1c(Cl)cccc1Cl)[NH+]1CCC(C(=O)Nc2ccccc2O)CC1 ZINC000012782694 524243141 /nfs/dbraw/zinc/24/31/41/524243141.db2.gz AVHLEYICEPDDTN-ZDUSSCGKSA-N 1 2 436.339 4.377 50 0 IIAALO Cc1ccc(CC(=O)N(CCC[NH+]2CCOCC2)c2nc3ccc(F)cc3s2)cc1C ZINC000021773584 524247581 /nfs/dbraw/zinc/24/75/81/524247581.db2.gz DYHSVXJEZQRASS-UHFFFAOYSA-N 1 2 441.572 4.350 50 0 IIAALO C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)[NH+]1CCC(C(=O)NCc2ccccc2)CC1 ZINC000012821716 524252962 /nfs/dbraw/zinc/25/29/62/524252962.db2.gz VUHUGBJWUDTVFH-HNNXBMFYSA-N 1 2 434.367 4.349 50 0 IIAALO C[C@H]1CCc2c(sc3nc(SCC[NH+]4CCOCC4)n(C4CCCC4)c(=O)c32)C1 ZINC000012814284 524436685 /nfs/dbraw/zinc/43/66/85/524436685.db2.gz VTUIPEAIVLPLFS-HNNXBMFYSA-N 1 2 433.643 4.122 50 0 IIAALO COc1ccccc1N1CCN(c2[nH+]cnc3c2cnn3-c2ccc(Cl)cc2C)CC1 ZINC000015880921 524565410 /nfs/dbraw/zinc/56/54/10/524565410.db2.gz WXZZILRKINVTKH-UHFFFAOYSA-N 1 2 434.931 4.113 50 0 IIAALO Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccco1)[N@@H+]1CCc2ccccc2C1 ZINC000022907618 524739829 /nfs/dbraw/zinc/73/98/29/524739829.db2.gz CEXXAXAJHBZMIV-OAQYLSRUSA-N 1 2 437.927 4.096 50 0 IIAALO Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccco1)[N@H+]1CCc2ccccc2C1 ZINC000022907618 524739843 /nfs/dbraw/zinc/73/98/43/524739843.db2.gz CEXXAXAJHBZMIV-OAQYLSRUSA-N 1 2 437.927 4.096 50 0 IIAALO C[C@H](NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000023785654 524914572 /nfs/dbraw/zinc/91/45/72/524914572.db2.gz AFVFRFMEORRJES-INIZCTEOSA-N 1 2 443.473 4.380 50 0 IIAALO C[C@@H](NC(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012604357 525128421 /nfs/dbraw/zinc/12/84/21/525128421.db2.gz ODQPSGCQCIOVQB-YJYMSZOUSA-N 1 2 426.929 4.206 50 0 IIAALO C[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000034684442 526081543 /nfs/dbraw/zinc/08/15/43/526081543.db2.gz RQWXQCJCPFPKTC-OAHLLOKOSA-N 1 2 425.882 4.186 50 0 IIAALO Cc1ccc2[nH]c(CCc3cccc(NC(=O)CN4C(=O)COc5ccccc54)c3)[nH+]c2c1 ZINC000021886241 526099382 /nfs/dbraw/zinc/09/93/82/526099382.db2.gz KLDGVHVSWAJEEC-UHFFFAOYSA-N 1 2 440.503 4.021 50 0 IIAALO Cc1ccc2[nH+]c(CCc3cccc(NC(=O)CN4C(=O)COc5ccccc54)c3)[nH]c2c1 ZINC000021886241 526099392 /nfs/dbraw/zinc/09/93/92/526099392.db2.gz KLDGVHVSWAJEEC-UHFFFAOYSA-N 1 2 440.503 4.021 50 0 IIAALO Cc1cc(C(=O)CN2CC[NH+](CCOc3ccccc3)CC2)c(C)n1Cc1ccc(F)cc1 ZINC000022800394 526206895 /nfs/dbraw/zinc/20/68/95/526206895.db2.gz CEXXGLUWAJHMDJ-UHFFFAOYSA-N 1 2 449.570 4.172 50 0 IIAALO O=C(CC1=CSC2=[NH+]CCN12)N1CCC[C@H](C(=O)c2ccc(-c3ccccc3)cc2)C1 ZINC000012385618 526340070 /nfs/dbraw/zinc/34/00/70/526340070.db2.gz VYTYFJSZUYXMHC-NRFANRHFSA-N 1 2 431.561 4.425 50 0 IIAALO Cc1sc(-c2ccco2)nc1C(=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000012750151 526863294 /nfs/dbraw/zinc/86/32/94/526863294.db2.gz JQTSYAICTCJJGH-UHFFFAOYSA-N 1 2 431.945 4.202 50 0 IIAALO O=C1C[C@H]([NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)N1c1cccc(Cl)c1 ZINC000012628351 527028581 /nfs/dbraw/zinc/02/85/81/527028581.db2.gz ZHZDXNACZYQZSL-SFHVURJKSA-N 1 2 438.742 4.101 50 0 IIAALO Cc1nc2n(n1)C(=O)C([C@H](c1cccc(C)c1)[NH+]1CCN(c3ccccc3F)CC1)S2 ZINC000022627173 527206968 /nfs/dbraw/zinc/20/69/68/527206968.db2.gz HSXWXYCWHNWTTD-FQEVSTJZSA-N 1 2 437.544 4.164 50 0 IIAALO O=C(Nc1cccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c1)c1cccs1 ZINC000012686489 527327306 /nfs/dbraw/zinc/32/73/06/527327306.db2.gz HKVHMNQGMQGNFX-WEVVVXLNSA-N 1 2 431.561 4.472 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)C1CCCC1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000034852491 555915636 /nfs/dbraw/zinc/91/56/36/555915636.db2.gz LSXSNIILAKZYHD-JOCHJYFZSA-N 1 2 426.532 4.249 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)C1CCCC1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000034852491 555915638 /nfs/dbraw/zinc/91/56/38/555915638.db2.gz LSXSNIILAKZYHD-JOCHJYFZSA-N 1 2 426.532 4.249 50 0 IIAALO O=C(NCc1cccnc1)C1CCN(c2[nH+]c3ccccc3n2CCc2ccccc2)CC1 ZINC000034910105 555923041 /nfs/dbraw/zinc/92/30/41/555923041.db2.gz IRBMFKORSCRSDX-UHFFFAOYSA-N 1 2 439.563 4.207 50 0 IIAALO CCOc1ccc2nc(N(CCCn3cc[nH+]c3)C(=O)COc3ccccc3)sc2c1 ZINC000010583238 556115152 /nfs/dbraw/zinc/11/51/52/556115152.db2.gz YULRVXVASBSJGR-UHFFFAOYSA-N 1 2 436.537 4.394 50 0 IIAALO Cc1nonc1[C@H]1CCC[N@@H+]1Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 ZINC000012001427 556385563 /nfs/dbraw/zinc/38/55/63/556385563.db2.gz IJXHNIGENMBPIM-OAQYLSRUSA-N 1 2 443.507 4.356 50 0 IIAALO Cc1nonc1[C@H]1CCC[N@H+]1Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 ZINC000012001427 556385565 /nfs/dbraw/zinc/38/55/65/556385565.db2.gz IJXHNIGENMBPIM-OAQYLSRUSA-N 1 2 443.507 4.356 50 0 IIAALO COc1cc(OC)c(OC)cc1C[N@@H+]1CCOc2ccc([C@H](O)Cc3ccccc3)cc2C1 ZINC000012041990 556391192 /nfs/dbraw/zinc/39/11/92/556391192.db2.gz SEJCKDLXGBQHKE-HSZRJFAPSA-N 1 2 449.547 4.383 50 0 IIAALO COc1cc(OC)c(OC)cc1C[N@H+]1CCOc2ccc([C@H](O)Cc3ccccc3)cc2C1 ZINC000012041990 556391194 /nfs/dbraw/zinc/39/11/94/556391194.db2.gz SEJCKDLXGBQHKE-HSZRJFAPSA-N 1 2 449.547 4.383 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)Nc1cccc(F)c1)CC2 ZINC000012989470 556428105 /nfs/dbraw/zinc/42/81/05/556428105.db2.gz POUHZMWYCJTLLZ-QHCPKHFHSA-N 1 2 426.513 4.491 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)Nc1cccc(F)c1)CC2 ZINC000012989470 556428109 /nfs/dbraw/zinc/42/81/09/556428109.db2.gz POUHZMWYCJTLLZ-QHCPKHFHSA-N 1 2 426.513 4.491 50 0 IIAALO COc1ccc([C@@H](NC(=O)Cc2sc(C)nc2-c2cccs2)c2[nH+]ccn2C)cc1 ZINC000032843616 556428679 /nfs/dbraw/zinc/42/86/79/556428679.db2.gz USGPOZFALFUMMZ-HXUWFJFHSA-N 1 2 438.578 4.370 50 0 IIAALO O=C(C[N@@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(Br)cc1F ZINC000012996334 556431287 /nfs/dbraw/zinc/43/12/87/556431287.db2.gz QKZSLDIABWFPQZ-CQSZACIVSA-N 1 2 427.339 4.269 50 0 IIAALO O=C(C[N@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(Br)cc1F ZINC000012996334 556431289 /nfs/dbraw/zinc/43/12/89/556431289.db2.gz QKZSLDIABWFPQZ-CQSZACIVSA-N 1 2 427.339 4.269 50 0 IIAALO Cc1ccc(SCC[NH+]2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000013063591 556452296 /nfs/dbraw/zinc/45/22/96/556452296.db2.gz PGZVGNZJXQISFO-UHFFFAOYSA-N 1 2 444.544 4.112 50 0 IIAALO Cc1cc(C)n(CCC(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 ZINC000028976560 556465318 /nfs/dbraw/zinc/46/53/18/556465318.db2.gz HGBQDSGLRNWNKH-UHFFFAOYSA-N 1 2 438.522 4.102 50 0 IIAALO O=C(C[N@@H+]1CCCC[C@H]1c1nc2ccccc2s1)Nc1ccc(N2CCOCC2)cc1 ZINC000029203663 556469816 /nfs/dbraw/zinc/46/98/16/556469816.db2.gz OANMYRICIHNOIJ-NRFANRHFSA-N 1 2 436.581 4.299 50 0 IIAALO O=C(C[N@H+]1CCCC[C@H]1c1nc2ccccc2s1)Nc1ccc(N2CCOCC2)cc1 ZINC000029203663 556469822 /nfs/dbraw/zinc/46/98/22/556469822.db2.gz OANMYRICIHNOIJ-NRFANRHFSA-N 1 2 436.581 4.299 50 0 IIAALO Cc1nonc1[C@@H]1CCC[N@@H+]1Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2 ZINC000015064201 556491805 /nfs/dbraw/zinc/49/18/05/556491805.db2.gz UEYAXQUWTJFIRA-FQEVSTJZSA-N 1 2 429.480 4.297 50 0 IIAALO Cc1nonc1[C@@H]1CCC[N@H+]1Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2 ZINC000015064201 556491806 /nfs/dbraw/zinc/49/18/06/556491806.db2.gz UEYAXQUWTJFIRA-FQEVSTJZSA-N 1 2 429.480 4.297 50 0 IIAALO C[C@@H](c1nc2ccccc2s1)N(C)C(=O)C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000248130876 556668298 /nfs/dbraw/zinc/66/82/98/556668298.db2.gz QHOPQLKMXPJACK-LPHOPBHVSA-N 1 2 437.565 4.424 50 0 IIAALO C[C@@H](c1nc2ccccc2s1)N(C)C(=O)C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000248130876 556668302 /nfs/dbraw/zinc/66/83/02/556668302.db2.gz QHOPQLKMXPJACK-LPHOPBHVSA-N 1 2 437.565 4.424 50 0 IIAALO O=C(c1ccc(OCCn2cc[nH+]c2)cc1)N1CC[C@H](c2ccc(Br)cc2)C1 ZINC000045302573 556686119 /nfs/dbraw/zinc/68/61/19/556686119.db2.gz SMIYPCMZKQYCMK-IBGZPJMESA-N 1 2 440.341 4.354 50 0 IIAALO O=C(c1ccccc1)[C@H]1CCC[N@H+](Cc2c(C(=O)N3CCCCC3)nc3sccn23)C1 ZINC000019225559 556716739 /nfs/dbraw/zinc/71/67/39/556716739.db2.gz PPMGJXYHVKSBQZ-IBGZPJMESA-N 1 2 436.581 4.117 50 0 IIAALO O=C(c1ccccc1)[C@H]1CCC[N@@H+](Cc2c(C(=O)N3CCCCC3)nc3sccn23)C1 ZINC000019225559 556716742 /nfs/dbraw/zinc/71/67/42/556716742.db2.gz PPMGJXYHVKSBQZ-IBGZPJMESA-N 1 2 436.581 4.117 50 0 IIAALO C[N@@H+](Cc1ccc2ccccc2c1)Cn1nc(-c2ccc3c(c2)OCCCO3)ccc1=O ZINC000058080560 556756631 /nfs/dbraw/zinc/75/66/31/556756631.db2.gz XCKZDIYHQCAXQD-UHFFFAOYSA-N 1 2 427.504 4.314 50 0 IIAALO C[N@H+](Cc1ccc2ccccc2c1)Cn1nc(-c2ccc3c(c2)OCCCO3)ccc1=O ZINC000058080560 556756634 /nfs/dbraw/zinc/75/66/34/556756634.db2.gz XCKZDIYHQCAXQD-UHFFFAOYSA-N 1 2 427.504 4.314 50 0 IIAALO Cc1ccc2[nH]c(N3CCC(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)CC3)[nH+]c2c1 ZINC000033070696 556851278 /nfs/dbraw/zinc/85/12/78/556851278.db2.gz KLCXATVQQBKRRC-UHFFFAOYSA-N 1 2 437.975 4.090 50 0 IIAALO Cc1ccc2[nH+]c(N3CCC(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)CC3)[nH]c2c1 ZINC000033070696 556851281 /nfs/dbraw/zinc/85/12/81/556851281.db2.gz KLCXATVQQBKRRC-UHFFFAOYSA-N 1 2 437.975 4.090 50 0 IIAALO Cc1cc(C(=O)NCc2ccc3c(c2)OCO3)c(C)n1-c1ccc(N2CCC(C)CC2)[nH+]c1 ZINC000033128470 556865579 /nfs/dbraw/zinc/86/55/79/556865579.db2.gz XIKPQOYYRAAUIS-UHFFFAOYSA-N 1 2 446.551 4.384 50 0 IIAALO C[N@@H+]1CCc2c(sc3nc(SCC(=O)c4ccccc4)n(-c4ccccc4)c(=O)c32)C1 ZINC000019758863 556902568 /nfs/dbraw/zinc/90/25/68/556902568.db2.gz AQZNAVRAHBLKFA-UHFFFAOYSA-N 1 2 447.585 4.410 50 0 IIAALO C[N@H+]1CCc2c(sc3nc(SCC(=O)c4ccccc4)n(-c4ccccc4)c(=O)c32)C1 ZINC000019758863 556902572 /nfs/dbraw/zinc/90/25/72/556902572.db2.gz AQZNAVRAHBLKFA-UHFFFAOYSA-N 1 2 447.585 4.410 50 0 IIAALO COc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1C ZINC000019863553 556934312 /nfs/dbraw/zinc/93/43/12/556934312.db2.gz RYXZYEKIBMIUEO-UHFFFAOYSA-N 1 2 436.577 4.100 50 0 IIAALO Cc1ccc(S(=O)(=O)C[C@@H](C[N@H+](C)Cc2ccccc2)N(C)Cc2ccccc2)cc1 ZINC000019899403 556941753 /nfs/dbraw/zinc/94/17/53/556941753.db2.gz GKNXRGFDBJYJJM-RUZDIDTESA-N 1 2 436.621 4.401 50 0 IIAALO Cc1ccc(S(=O)(=O)C[C@@H](C[N@@H+](C)Cc2ccccc2)N(C)Cc2ccccc2)cc1 ZINC000019899403 556941755 /nfs/dbraw/zinc/94/17/55/556941755.db2.gz GKNXRGFDBJYJJM-RUZDIDTESA-N 1 2 436.621 4.401 50 0 IIAALO Cc1ccc(C[NH+]2CCN(C(=O)c3cc(Br)ccc3OC(F)F)CC2)cc1 ZINC000020028654 556967568 /nfs/dbraw/zinc/96/75/68/556967568.db2.gz OJFIDUPALZFCTE-UHFFFAOYSA-N 1 2 439.300 4.317 50 0 IIAALO CC(C)Cc1nc2sc3c(ncnc3NCC[NH+]3CCOCC3)c2c2c1CCCC2 ZINC000020057746 556975371 /nfs/dbraw/zinc/97/53/71/556975371.db2.gz ZBTXGWOVKGWTRT-UHFFFAOYSA-N 1 2 425.602 4.061 50 0 IIAALO C[C@@H](c1nnc(S[C@H](Cc2ccccc2)C(N)=O)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000097114201 556989731 /nfs/dbraw/zinc/98/97/31/556989731.db2.gz FFYFFEXJCFQMGO-GHTZIAJQSA-N 1 2 435.597 4.003 50 0 IIAALO CC(=O)N1CCSc2ccc(S(=O)(=O)Nc3ccc([NH+]4CCC(C)CC4)cc3)cc21 ZINC000032943830 557021803 /nfs/dbraw/zinc/02/18/03/557021803.db2.gz YLEWRCMFFHARKC-UHFFFAOYSA-N 1 2 445.610 4.182 50 0 IIAALO CN(c1ccc(NC(=O)NCc2ccc[nH+]c2N2CCOCC2)cc1F)C1CCCCC1 ZINC000048237351 557047922 /nfs/dbraw/zinc/04/79/22/557047922.db2.gz PRMPQHRVDOOUGH-UHFFFAOYSA-N 1 2 441.551 4.148 50 0 IIAALO O=C(COc1ccc(Cl)cc1)N(CCC[NH+]1CCOCC1)c1nc2ccccc2s1 ZINC000022997257 557056381 /nfs/dbraw/zinc/05/63/81/557056381.db2.gz OSJPVUMNCQDKHN-UHFFFAOYSA-N 1 2 445.972 4.084 50 0 IIAALO COc1ccc(-c2noc(C3CC[NH+](CC(=O)Nc4cccc(Cl)c4)CC3)n2)cc1 ZINC000049403479 557099214 /nfs/dbraw/zinc/09/92/14/557099214.db2.gz PFJHZFCTQDBVND-UHFFFAOYSA-N 1 2 426.904 4.217 50 0 IIAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3cccc(C)c3)cc2)nc(C)[nH+]1 ZINC000033324502 557106458 /nfs/dbraw/zinc/10/64/58/557106458.db2.gz QJGQGIFDHYGIOR-UHFFFAOYSA-N 1 2 425.558 4.484 50 0 IIAALO C[C@H](NC(=O)Cn1c2ccccc2nc1SC(F)F)c1ccc(-n2cc[nH+]c2)cc1 ZINC000023785708 557116065 /nfs/dbraw/zinc/11/60/65/557116065.db2.gz CZUMTFZFQUGUDK-AWEZNQCLSA-N 1 2 427.480 4.414 50 0 IIAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](Cc1cc(=O)n3c(C)cccc3n1)CC2 ZINC000023882447 557123148 /nfs/dbraw/zinc/12/31/48/557123148.db2.gz IRFSVXCQFJIXSM-RUZDIDTESA-N 1 2 447.560 4.229 50 0 IIAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](Cc1cc(=O)n3c(C)cccc3n1)CC2 ZINC000023882447 557123150 /nfs/dbraw/zinc/12/31/50/557123150.db2.gz IRFSVXCQFJIXSM-RUZDIDTESA-N 1 2 447.560 4.229 50 0 IIAALO O=C(c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000023908582 557125037 /nfs/dbraw/zinc/12/50/37/557125037.db2.gz VIIGYZFKXPRCAQ-HSZRJFAPSA-N 1 2 432.545 4.160 50 0 IIAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)c1Cc1cccc(F)c1 ZINC000000697933 557137645 /nfs/dbraw/zinc/13/76/45/557137645.db2.gz JZTYXHVNYCXKTH-UHFFFAOYSA-N 1 2 448.542 4.048 50 0 IIAALO COc1ccc(C)cc1C[NH+]1CCN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1 ZINC000024292117 557143221 /nfs/dbraw/zinc/14/32/21/557143221.db2.gz YMZAIWPBNUSUQE-UHFFFAOYSA-N 1 2 449.576 4.275 50 0 IIAALO CCCCCCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccccc4)CC3)C2=O)cc1 ZINC000096316578 557198417 /nfs/dbraw/zinc/19/84/17/557198417.db2.gz YYIFCDNEVNABDV-DEOSSOPVSA-N 1 2 435.568 4.100 50 0 IIAALO C[NH+](C)[C@@H](CNC(=O)c1ccc(NC(=O)c2ccco2)cc1)c1c(F)cccc1Cl ZINC000018019069 557218999 /nfs/dbraw/zinc/21/89/99/557218999.db2.gz HYHSSODMJZVAQY-SFHVURJKSA-N 1 2 429.879 4.357 50 0 IIAALO Fc1ccc([C@H](CNc2nc(-c3cccnc3)nc3ccccc32)[NH+]2CCOCC2)cc1 ZINC000025784289 557226478 /nfs/dbraw/zinc/22/64/78/557226478.db2.gz FZXSHGUXTRKGGD-QHCPKHFHSA-N 1 2 429.499 4.316 50 0 IIAALO CCOC(=O)c1ccc(N2C(=O)c3ccccc3C(=CNc3[nH+]cccc3C)C2=O)cc1 ZINC000103005279 557311909 /nfs/dbraw/zinc/31/19/09/557311909.db2.gz XFIOFILTDFCRRM-QNGOZBTKSA-N 1 2 427.460 4.207 50 0 IIAALO O=C(Nc1ccc(-n2cc[nH+]c2)cc1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 ZINC000023890449 557378527 /nfs/dbraw/zinc/37/85/27/557378527.db2.gz VGBMDKCODREAKB-UHFFFAOYSA-N 1 2 436.468 4.065 50 0 IIAALO COc1ccccc1CN1CN(Cc2ccccc2)Cc2c(-c3ccccc3)[nH+]c(N)n21 ZINC000226074324 557804092 /nfs/dbraw/zinc/80/40/92/557804092.db2.gz BOGGVYXSTUCFNY-UHFFFAOYSA-N 1 2 425.536 4.252 50 0 IIAALO Cc1ccccc1C1=NO[C@@H](C[N@@H+](Cc2ccc(F)cc2F)C[C@@H](O)COC(C)(C)C)C1 ZINC000104982555 568623179 /nfs/dbraw/zinc/62/31/79/568623179.db2.gz PDEUNICQCDERFZ-NHCUHLMSSA-N 1 2 446.538 4.444 50 0 IIAALO Cc1ccccc1C1=NO[C@@H](C[N@H+](Cc2ccc(F)cc2F)C[C@@H](O)COC(C)(C)C)C1 ZINC000104982555 568623182 /nfs/dbraw/zinc/62/31/82/568623182.db2.gz PDEUNICQCDERFZ-NHCUHLMSSA-N 1 2 446.538 4.444 50 0 IIAALO Cn1c2ccccc2[nH+]c1N1CCN(C(=O)NC(c2ccccc2)c2ccccc2)CC1 ZINC000044443774 568752375 /nfs/dbraw/zinc/75/23/75/568752375.db2.gz TXNJUPSPROGEHU-UHFFFAOYSA-N 1 2 425.536 4.195 50 0 IIAALO CNC(=O)c1cc(C(=O)c2ccc(Nc3[nH]c4cc(C(F)(F)F)ccc4[nH+]3)cc2)ccn1 ZINC000085393817 568817112 /nfs/dbraw/zinc/81/71/12/568817112.db2.gz SMKOZEPUHOPWMR-UHFFFAOYSA-N 1 2 439.397 4.311 50 0 IIAALO COc1cc(OC)cc([C@@H](NC(=O)C(c2ccccc2)c2ccccc2)c2[nH+]ccn2C)c1 ZINC000016471401 568907861 /nfs/dbraw/zinc/90/78/61/568907861.db2.gz ZWGSJMFRTSNUAL-RUZDIDTESA-N 1 2 441.531 4.475 50 0 IIAALO O=C(CSc1ncc(-c2ccccc2)n1C1CC1)N1CC[NH+](Cc2cccs2)CC1 ZINC000031193846 568931466 /nfs/dbraw/zinc/93/14/66/568931466.db2.gz AEXGKIDBSWQPNR-UHFFFAOYSA-N 1 2 438.622 4.383 50 0 IIAALO CC[C@@H](C)CN1C(=O)[C@@H](CC(C)C)[NH2+]C12CCN(C(=S)Nc1cccc(C)c1)CC2 ZINC000036032784 568943818 /nfs/dbraw/zinc/94/38/18/568943818.db2.gz SVAQYOLEMLLBOS-WIYYLYMNSA-N 1 2 430.662 4.377 50 0 IIAALO Cc1ccc(C)c(C[N@H+](Cc2nc(C(=O)NC[C@@H]3CCCO3)co2)Cc2ccccc2)c1 ZINC000036073738 568946257 /nfs/dbraw/zinc/94/62/57/568946257.db2.gz FHMAFPOPTQEDIR-QHCPKHFHSA-N 1 2 433.552 4.403 50 0 IIAALO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)NC[C@@H]3CCCO3)co2)Cc2ccccc2)c1 ZINC000036073738 568946258 /nfs/dbraw/zinc/94/62/58/568946258.db2.gz FHMAFPOPTQEDIR-QHCPKHFHSA-N 1 2 433.552 4.403 50 0 IIAALO CCNc1nc(Nc2ccc(NS(=O)(=O)c3cc(C)ccc3OC)cc2)cc(C)[nH+]1 ZINC000064802070 568961669 /nfs/dbraw/zinc/96/16/69/568961669.db2.gz GZWGJOOHUXBJOS-UHFFFAOYSA-N 1 2 427.530 4.078 50 0 IIAALO CC[C@@H](C)NC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000036252104 568984054 /nfs/dbraw/zinc/98/40/54/568984054.db2.gz LXMAXJYZVXHGIU-QRWLVFNGSA-N 1 2 440.415 4.225 50 0 IIAALO CC[C@H](C)NC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000036252102 568984103 /nfs/dbraw/zinc/98/41/03/568984103.db2.gz LXMAXJYZVXHGIU-MGPUTAFESA-N 1 2 440.415 4.225 50 0 IIAALO CC[C@@H](C)CNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000036254177 568984852 /nfs/dbraw/zinc/98/48/52/568984852.db2.gz PLUFDMNIROIYNU-YKSBVNFPSA-N 1 2 441.660 4.463 50 0 IIAALO O=C(Nc1cccc(Cl)c1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2)CC1 ZINC000036311592 568998092 /nfs/dbraw/zinc/99/80/92/568998092.db2.gz YIZVJXABPJSTHY-JOCHJYFZSA-N 1 2 425.960 4.295 50 0 IIAALO Cc1ccc(-c2nc(-c3ccc(C(=O)N4CCN(c5cccc[nH+]5)CC4)s3)no2)cc1 ZINC000065062942 569097792 /nfs/dbraw/zinc/09/77/92/569097792.db2.gz ULBKHXIAKMQEGI-UHFFFAOYSA-N 1 2 431.521 4.131 50 0 IIAALO O=C(C[NH+]1CCC(c2nc(-c3cccs3)no2)CC1)Nc1cccc(Br)c1 ZINC000065184206 569114094 /nfs/dbraw/zinc/11/40/94/569114094.db2.gz KQBORTADYYWTED-UHFFFAOYSA-N 1 2 447.358 4.379 50 0 IIAALO Cc1ccccc1Cn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000065209760 569116477 /nfs/dbraw/zinc/11/64/77/569116477.db2.gz VWCCSRVDPZFRPH-UHFFFAOYSA-N 1 2 437.547 4.264 50 0 IIAALO Cc1cccc(N2CC[NH+](Cc3nc(-c4ccc(N5CCCCC5)nc4)no3)CC2)c1C ZINC000065215972 569116860 /nfs/dbraw/zinc/11/68/60/569116860.db2.gz KJCSUFMNDDVIJX-UHFFFAOYSA-N 1 2 432.572 4.061 50 0 IIAALO Cc1cc(C)c(C)c(S(=O)(=O)NCCCC[N@@H+]2CCO[C@H](c3ccccc3)C2)c1C ZINC000036700360 569135370 /nfs/dbraw/zinc/13/53/70/569135370.db2.gz UVZWRUPILCBBJN-QHCPKHFHSA-N 1 2 430.614 4.052 50 0 IIAALO Cc1cc(C)c(C)c(S(=O)(=O)NCCCC[N@H+]2CCO[C@H](c3ccccc3)C2)c1C ZINC000036700360 569135372 /nfs/dbraw/zinc/13/53/72/569135372.db2.gz UVZWRUPILCBBJN-QHCPKHFHSA-N 1 2 430.614 4.052 50 0 IIAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1)NC1CCCCCC1 ZINC000009881985 569149576 /nfs/dbraw/zinc/14/95/76/569149576.db2.gz KQEPSWYWDXFEMA-UHFFFAOYSA-N 1 2 445.608 4.323 50 0 IIAALO Cc1cc2[nH+]cn(CC(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)c2cc1C ZINC000014360934 569158843 /nfs/dbraw/zinc/15/88/43/569158843.db2.gz NSWFCTHUSFYZRX-UHFFFAOYSA-N 1 2 448.548 4.117 50 0 IIAALO Cc1cc(N(C)C)nc(Nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2)[nH+]1 ZINC000017010196 569170215 /nfs/dbraw/zinc/17/02/15/569170215.db2.gz NELGONUFOPOLCV-UHFFFAOYSA-N 1 2 425.558 4.321 50 0 IIAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccccc3F)cc2)[nH+]1 ZINC000017013980 569170877 /nfs/dbraw/zinc/17/08/77/569170877.db2.gz RQOHTHWTWZBAQK-UHFFFAOYSA-N 1 2 441.532 4.459 50 0 IIAALO [NH3+][C@@H](c1ccccc1)[C@@H](NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1 ZINC000095908753 569180015 /nfs/dbraw/zinc/18/00/15/569180015.db2.gz OXFFQNROWDDLTM-OALUTQOASA-N 1 2 442.409 4.102 50 0 IIAALO Cc1nn(-c2ccccc2)c(-n2cccc2)c1C(=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000020416000 569364657 /nfs/dbraw/zinc/36/46/57/569364657.db2.gz BBZDXYMUVVIPMR-UHFFFAOYSA-N 1 2 441.535 4.056 50 0 IIAALO Cc1cc(Br)cc(C)c1NCc1[nH+]ccn1CC(=O)NCc1ccccc1 ZINC000096012847 569380155 /nfs/dbraw/zinc/38/01/55/569380155.db2.gz PAUINNHTNXKXQJ-UHFFFAOYSA-N 1 2 427.346 4.191 50 0 IIAALO COc1ccc(OC)c([C@@H](CC[NH+]2CCN(C)CC2)Oc2cccc(C(F)(F)F)c2)c1 ZINC000096281686 569390053 /nfs/dbraw/zinc/39/00/53/569390053.db2.gz GZOYZXLNVKLCJB-JOCHJYFZSA-N 1 2 438.490 4.480 50 0 IIAALO O=C(NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)c1cccc(Cl)c1 ZINC000056945568 569427921 /nfs/dbraw/zinc/42/79/21/569427921.db2.gz QLFJNABXLBYXOW-NRFANRHFSA-N 1 2 427.907 4.365 50 0 IIAALO O=C(NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 ZINC000056945831 569428124 /nfs/dbraw/zinc/42/81/24/569428124.db2.gz UFESKHLDAWGXBQ-OAQYLSRUSA-N 1 2 427.907 4.365 50 0 IIAALO O=c1cc(C[NH+]2CCN(c3ccccc3)CC2)occ1OCc1c(F)cccc1Cl ZINC000056949966 569428521 /nfs/dbraw/zinc/42/85/21/569428521.db2.gz TYAYUJOBWHMSJU-UHFFFAOYSA-N 1 2 428.891 4.334 50 0 IIAALO CCCCn1c(SCC(=O)Nc2ccccc2OC(F)F)nnc1[C@H](CC)[NH+](C)C ZINC000029595117 569431416 /nfs/dbraw/zinc/43/14/16/569431416.db2.gz PEYSUIKDUYLQLU-HNNXBMFYSA-N 1 2 441.548 4.423 50 0 IIAALO CC[C@H](c1nnc(SCC(=O)c2cc(C)n(C)c2C)n1Cc1ccccc1)[NH+](C)C ZINC000003552693 569453853 /nfs/dbraw/zinc/45/38/53/569453853.db2.gz NUMWFLKEBZBLIH-HXUWFJFHSA-N 1 2 425.602 4.269 50 0 IIAALO CC1CC[NH+](CN2c3ccccc3[C@]3(SCC(=O)N3c3cccc(Cl)c3)C2=O)CC1 ZINC000003634748 569455441 /nfs/dbraw/zinc/45/54/41/569455441.db2.gz WAFYGWHKPNNCMO-QHCPKHFHSA-N 1 2 441.984 4.309 50 0 IIAALO O=C(c1c[nH+]c2ccc(F)cc2c1N1CCN(c2ccc(F)cc2)CC1)N1CCCCC1 ZINC000067288166 569467421 /nfs/dbraw/zinc/46/74/21/569467421.db2.gz QUCQWFTVASKBEQ-UHFFFAOYSA-N 1 2 436.506 4.466 50 0 IIAALO CN(Cc1nc2ccccc2s1)C(=O)C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000008718687 569471304 /nfs/dbraw/zinc/47/13/04/569471304.db2.gz GNXRLTTUSDTAQB-IBGZPJMESA-N 1 2 437.565 4.253 50 0 IIAALO CN(Cc1nc2ccccc2s1)C(=O)C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000008718687 569471305 /nfs/dbraw/zinc/47/13/05/569471305.db2.gz GNXRLTTUSDTAQB-IBGZPJMESA-N 1 2 437.565 4.253 50 0 IIAALO C[C@@H](c1nc2ccccc2s1)N(C)C(=O)C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000008945037 569489018 /nfs/dbraw/zinc/48/90/18/569489018.db2.gz QHOPQLKMXPJACK-QFBILLFUSA-N 1 2 437.565 4.424 50 0 IIAALO C[C@@H](c1nc2ccccc2s1)N(C)C(=O)C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000008945037 569489019 /nfs/dbraw/zinc/48/90/19/569489019.db2.gz QHOPQLKMXPJACK-QFBILLFUSA-N 1 2 437.565 4.424 50 0 IIAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1cncc(Br)c1 ZINC000009453548 569536616 /nfs/dbraw/zinc/53/66/16/569536616.db2.gz PVFYVMOCKJWZJL-UHFFFAOYSA-N 1 2 429.343 4.111 50 0 IIAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1cncc(Br)c1 ZINC000009453548 569536617 /nfs/dbraw/zinc/53/66/17/569536617.db2.gz PVFYVMOCKJWZJL-UHFFFAOYSA-N 1 2 429.343 4.111 50 0 IIAALO CC[C@H](c1nnc(SCC(=O)N2c3ccccc3C[C@H]2C)n1Cc1ccccc1)[NH+](C)C ZINC000009516335 569543465 /nfs/dbraw/zinc/54/34/65/569543465.db2.gz BVVQLMXEZOOZSM-WIYYLYMNSA-N 1 2 449.624 4.409 50 0 IIAALO Cc1ccc(C2=NN(C(=O)C[N@@H+](C)Cc3ccc4c(c3)OCO4)[C@@H](c3ccco3)C2)cc1 ZINC000009640172 569555352 /nfs/dbraw/zinc/55/53/52/569555352.db2.gz FZAQCOUJPWKQIC-OAQYLSRUSA-N 1 2 431.492 4.126 50 0 IIAALO Cc1ccc(C2=NN(C(=O)C[N@H+](C)Cc3ccc4c(c3)OCO4)[C@@H](c3ccco3)C2)cc1 ZINC000009640172 569555353 /nfs/dbraw/zinc/55/53/53/569555353.db2.gz FZAQCOUJPWKQIC-OAQYLSRUSA-N 1 2 431.492 4.126 50 0 IIAALO O=C(CSc1ccc(-c2ccc(-n3cc[nH+]c3)cc2)nn1)NCc1ccc(Cl)cc1 ZINC000009712916 569562449 /nfs/dbraw/zinc/56/24/49/569562449.db2.gz WLIRPIWRQHDOQD-UHFFFAOYSA-N 1 2 435.940 4.391 50 0 IIAALO O=C(c1ccc2c(c1)OCCO2)N(CCCn1cc[nH+]c1)c1nc2ccc(F)cc2s1 ZINC000010381557 569581607 /nfs/dbraw/zinc/58/16/07/569581607.db2.gz RJAQSUXSNRTOQF-UHFFFAOYSA-N 1 2 438.484 4.140 50 0 IIAALO C[C@@H](NC(=S)Nc1ccccc1OC(F)(F)F)[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000077203533 569586590 /nfs/dbraw/zinc/58/65/90/569586590.db2.gz BRAJYEOBULYXEQ-DYVFJYSZSA-N 1 2 445.532 4.395 50 0 IIAALO COc1ccc(OCC(=O)N2CC[NH+](Cc3cccc(Oc4ccccc4)c3)CC2)cc1 ZINC000019790255 193920025 /nfs/dbraw/zinc/92/00/25/193920025.db2.gz GLGDZDFMUQUVQG-UHFFFAOYSA-N 1 2 432.520 4.211 50 0 IIAALO COc1ccc(C[NH+]2CCN(c3ncnc4sc5c(c43)C[C@@H](C)CC5)CC2)cc1F ZINC000001472994 132245920 /nfs/dbraw/zinc/24/59/20/132245920.db2.gz WPIBKFYNJCLOPO-HNNXBMFYSA-N 1 2 426.561 4.286 50 0 IIAALO CCCC[N@H+](CCCNC(=O)CN1c2cc(C)ccc2O[C@H](CC)C1=O)c1ccccc1 ZINC000002934169 132259427 /nfs/dbraw/zinc/25/94/27/132259427.db2.gz YMTKNOIJHKMDFK-HSZRJFAPSA-N 1 2 437.584 4.312 50 0 IIAALO CCCC[N@@H+](CCCNC(=O)CN1c2cc(C)ccc2O[C@H](CC)C1=O)c1ccccc1 ZINC000002934169 132259429 /nfs/dbraw/zinc/25/94/29/132259429.db2.gz YMTKNOIJHKMDFK-HSZRJFAPSA-N 1 2 437.584 4.312 50 0 IIAALO Cc1cccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)CCc3ccccc3)CC2)c1 ZINC000006740539 132278672 /nfs/dbraw/zinc/27/86/72/132278672.db2.gz UIJBPWYRGKGZCB-UHFFFAOYSA-N 1 2 428.580 4.274 50 0 IIAALO Cc1ccc2[nH]c(N3CCC(C(=O)N4CCN(c5cccc(C)c5C)CC4)CC3)[nH+]c2c1 ZINC000008599351 132285971 /nfs/dbraw/zinc/28/59/71/132285971.db2.gz MZLKAOWOIKALKR-UHFFFAOYSA-N 1 2 431.584 4.053 50 0 IIAALO Cc1ccc2[nH+]c(N3CCC(C(=O)N4CCN(c5cccc(C)c5C)CC4)CC3)[nH]c2c1 ZINC000008599351 132285974 /nfs/dbraw/zinc/28/59/74/132285974.db2.gz MZLKAOWOIKALKR-UHFFFAOYSA-N 1 2 431.584 4.053 50 0 IIAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)C[C@@H](C)S3)c(C)c1 ZINC000009406966 132315864 /nfs/dbraw/zinc/31/58/64/132315864.db2.gz BWWPZJCFUQBNQL-MRXNPFEDSA-N 1 2 447.626 4.489 50 0 IIAALO CCOCCCNC(=O)CCC(=O)Nc1ccc2[nH+]c(N3CCC(C)CC3)cc(C)c2c1 ZINC000009598043 132322916 /nfs/dbraw/zinc/32/29/16/132322916.db2.gz BIVXUUNMDKXFHO-UHFFFAOYSA-N 1 2 440.588 4.041 50 0 IIAALO Cc1cc(/C=C/C(=O)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)c(C)n1Cc1ccco1 ZINC000009618728 132323835 /nfs/dbraw/zinc/32/38/35/132323835.db2.gz AORMPYVKAUIZQC-CMDGGOBGSA-N 1 2 447.583 4.330 50 0 IIAALO O=C(CSc1ncnc2sc(-c3ccccc3)cc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000009783855 132329008 /nfs/dbraw/zinc/32/90/08/132329008.db2.gz KRRLGVMTMGMJCU-UHFFFAOYSA-N 1 2 447.589 4.194 50 0 IIAALO Cc1ccc(-c2csc3ncnc(N4CC[NH+]([C@H](C(N)=O)c5ccccc5)CC4)c23)cc1 ZINC000014198717 132356754 /nfs/dbraw/zinc/35/67/54/132356754.db2.gz HCNUDTFMARVRHE-QFIPXVFZSA-N 1 2 443.576 4.015 50 0 IIAALO CCC(=O)N(CC)Cc1nn(-c2ccc(F)cc2)c2c1C[N@H+](Cc1ccccc1F)CC2 ZINC000035887253 521087952 /nfs/dbraw/zinc/08/79/52/521087952.db2.gz KOULOXGGGCLQRT-UHFFFAOYSA-N 1 2 438.522 4.467 50 0 IIAALO CCC(=O)N(CC)Cc1nn(-c2ccc(F)cc2)c2c1C[N@@H+](Cc1ccccc1F)CC2 ZINC000035887253 521087961 /nfs/dbraw/zinc/08/79/61/521087961.db2.gz KOULOXGGGCLQRT-UHFFFAOYSA-N 1 2 438.522 4.467 50 0 IIAALO COc1cc(C(=O)Nc2nc(C[NH+]3CCCCC3)cs2)cc(OC)c1Br ZINC000012788014 522164790 /nfs/dbraw/zinc/16/47/90/522164790.db2.gz XWJSNQMAIXDFOG-UHFFFAOYSA-N 1 2 440.363 4.161 50 0 IIAALO CN(CC(=O)Nc1ccccc1Cl)C(=O)C[N@H+](C)Cc1ccc(Cl)c(Cl)c1 ZINC000012784521 522421039 /nfs/dbraw/zinc/42/10/39/522421039.db2.gz UYSCKVWOOYDKCC-UHFFFAOYSA-N 1 2 428.747 4.176 50 0 IIAALO CN(CC(=O)Nc1ccccc1Cl)C(=O)C[N@@H+](C)Cc1ccc(Cl)c(Cl)c1 ZINC000012784521 522421051 /nfs/dbraw/zinc/42/10/51/522421051.db2.gz UYSCKVWOOYDKCC-UHFFFAOYSA-N 1 2 428.747 4.176 50 0 IIAALO COc1cc2c(cc1OC)C[N@H+](CC(=O)NCc1ccc(-c3ccc(Cl)cc3)o1)CC2 ZINC000020683916 523032666 /nfs/dbraw/zinc/03/26/66/523032666.db2.gz GESRSAADRXYNEQ-UHFFFAOYSA-N 1 2 440.927 4.292 50 0 IIAALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)NCc1ccc(-c3ccc(Cl)cc3)o1)CC2 ZINC000020683916 523032674 /nfs/dbraw/zinc/03/26/74/523032674.db2.gz GESRSAADRXYNEQ-UHFFFAOYSA-N 1 2 440.927 4.292 50 0 IIAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)c2cccc(OC)c2)CC1 ZINC000035889782 523710288 /nfs/dbraw/zinc/71/02/88/523710288.db2.gz VPOLLYHWYRIBEX-UHFFFAOYSA-N 1 2 430.552 4.294 50 0 IIAALO COc1ccc(C(=O)N[C@H](C)[C@H](c2cccs2)[NH+]2CCN(Cc3ccccc3)CC2)cc1 ZINC000022784999 523735003 /nfs/dbraw/zinc/73/50/03/523735003.db2.gz VYXYANQBSOESGI-CJFMBICVSA-N 1 2 449.620 4.434 50 0 IIAALO CCc1cc(N2CCCC2)nc(SCc2ccc(C(=O)NCc3ccncc3)cc2)[nH+]1 ZINC000036028302 523794042 /nfs/dbraw/zinc/79/40/42/523794042.db2.gz GOJSPQLTKAMPQS-UHFFFAOYSA-N 1 2 433.581 4.257 50 0 IIAALO CC[C@H](C)CN1C(=O)[C@@H](CC(C)C)[NH2+]C12CCN(C(=S)Nc1ccccc1F)CC2 ZINC000036032777 523878863 /nfs/dbraw/zinc/87/88/63/523878863.db2.gz UBMXCRBZBMQDMQ-FXAWDEMLSA-N 1 2 434.625 4.207 50 0 IIAALO CC[C@H](C)N1C(=O)[C@H](Cc2ccccc2)[NH2+]C12CCN(C(=O)c1ccccc1Cl)CC2 ZINC000036026452 523945830 /nfs/dbraw/zinc/94/58/30/523945830.db2.gz DHWGNGVMJNUUOF-AVRDEDQJSA-N 1 2 439.987 4.114 50 0 IIAALO C[N@@H+]1C[C@H](c2ccc(F)cc2)[C@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000020646451 524025331 /nfs/dbraw/zinc/02/53/31/524025331.db2.gz JSHDBMIVKDWATG-MEKIYTOJSA-N 1 2 435.886 4.250 50 0 IIAALO C[N@H+]1C[C@H](c2ccc(F)cc2)[C@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000020646451 524025334 /nfs/dbraw/zinc/02/53/34/524025334.db2.gz JSHDBMIVKDWATG-MEKIYTOJSA-N 1 2 435.886 4.250 50 0 IIAALO COc1ccc(C[NH+]2CCN(C(=O)c3csc(-c4ccc(Cl)cc4)n3)CC2)cc1 ZINC000022955604 524030976 /nfs/dbraw/zinc/03/09/76/524030976.db2.gz FPLBITXOXXKNPE-UHFFFAOYSA-N 1 2 427.957 4.430 50 0 IIAALO Cc1ccc([C@@H](C2Sc3ncnn3C2=O)[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000022609294 525785855 /nfs/dbraw/zinc/78/58/55/525785855.db2.gz BYEJSMRLTRQUJD-IBGZPJMESA-N 1 2 439.972 4.370 50 0 IIAALO Cc1cn2nc(N3CC[NH+](C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)sc2n1 ZINC000022977202 525953796 /nfs/dbraw/zinc/95/37/96/525953796.db2.gz DMVFZNNNCHTOEE-UHFFFAOYSA-N 1 2 425.508 4.289 50 0 IIAALO COc1cccc(OC)c1C[N@@H+]1CCOc2ccc([C@](C)(O)COc3ccccc3)cc2C1 ZINC000012200213 526222246 /nfs/dbraw/zinc/22/22/46/526222246.db2.gz ICBPPIYZLCFWLK-HHHXNRCGSA-N 1 2 449.547 4.385 50 0 IIAALO COc1cccc(OC)c1C[N@H+]1CCOc2ccc([C@](C)(O)COc3ccccc3)cc2C1 ZINC000012200213 526222250 /nfs/dbraw/zinc/22/22/50/526222250.db2.gz ICBPPIYZLCFWLK-HHHXNRCGSA-N 1 2 449.547 4.385 50 0 IIAALO Cc1nn2c(nc(C(C)(C)C)cc2NCC[NH+]2CCOCC2)c1-c1ccc(Cl)cc1 ZINC000020502544 526310285 /nfs/dbraw/zinc/31/02/85/526310285.db2.gz UDDWQANCMKTKPF-UHFFFAOYSA-N 1 2 427.980 4.400 50 0 IIAALO Cc1nn2c(ncc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2C)c1-c1cccc(C)c1 ZINC000021537915 526312876 /nfs/dbraw/zinc/31/28/76/526312876.db2.gz ZGJSRKYMNWEWKB-UHFFFAOYSA-N 1 2 439.563 4.280 50 0 IIAALO O=C(c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013121191 526723067 /nfs/dbraw/zinc/72/30/67/526723067.db2.gz YFMOXSDFLLSQEJ-RUZDIDTESA-N 1 2 426.516 4.099 50 0 IIAALO O=C(C[N@H+]1CC=C(c2cnn(-c3ccccc3)c2)CC1)NCc1ccccc1C(F)(F)F ZINC000035404390 526724520 /nfs/dbraw/zinc/72/45/20/526724520.db2.gz LCDKAGHLDMQOPZ-UHFFFAOYSA-N 1 2 440.469 4.297 50 0 IIAALO O=C(C[N@@H+]1CC=C(c2cnn(-c3ccccc3)c2)CC1)NCc1ccccc1C(F)(F)F ZINC000035404390 526724526 /nfs/dbraw/zinc/72/45/26/526724526.db2.gz LCDKAGHLDMQOPZ-UHFFFAOYSA-N 1 2 440.469 4.297 50 0 IIAALO O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccccc1Br ZINC000012927817 526754783 /nfs/dbraw/zinc/75/47/83/526754783.db2.gz GCJDWHZBVHKOLX-GOSISDBHSA-N 1 2 431.330 4.386 50 0 IIAALO O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccccc1Br ZINC000012927817 526754788 /nfs/dbraw/zinc/75/47/88/526754788.db2.gz GCJDWHZBVHKOLX-GOSISDBHSA-N 1 2 431.330 4.386 50 0 IIAALO O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)Nc1ccccc1C(=O)c1ccccc1 ZINC000022069657 526767846 /nfs/dbraw/zinc/76/78/46/526767846.db2.gz SLIHEMYXLDCJTB-FMIVXFBMSA-N 1 2 439.559 4.187 50 0 IIAALO O=C(C[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)NCc1[nH]nc2c1CCCCC2 ZINC000042453714 526822654 /nfs/dbraw/zinc/82/26/54/526822654.db2.gz BGGVIRQTGNUNAV-VWLOTQADSA-N 1 2 448.542 4.070 50 0 IIAALO O=C(C[N@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)NCc1[nH]nc2c1CCCCC2 ZINC000042453714 526822661 /nfs/dbraw/zinc/82/26/61/526822661.db2.gz BGGVIRQTGNUNAV-VWLOTQADSA-N 1 2 448.542 4.070 50 0 IIAALO O=S(=O)(Cc1ccccc1F)NC[C@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1 ZINC000022767566 527198664 /nfs/dbraw/zinc/19/86/64/527198664.db2.gz UDDSEVOLRILWQJ-JOCHJYFZSA-N 1 2 430.570 4.106 50 0 IIAALO O=S(=O)(Cc1ccccc1F)NC[C@H](c1ccsc1)[N@H+]1CCc2ccccc2C1 ZINC000022767566 527198669 /nfs/dbraw/zinc/19/86/69/527198669.db2.gz UDDSEVOLRILWQJ-JOCHJYFZSA-N 1 2 430.570 4.106 50 0 IIAALO Cc1nc2n(n1)C(=O)C([C@H](c1cccc(C)c1)[NH+]1CCN(c3ccc(F)cc3)CC1)S2 ZINC000022627238 527206651 /nfs/dbraw/zinc/20/66/51/527206651.db2.gz CMWQAJQGESCECM-FQEVSTJZSA-N 1 2 437.544 4.164 50 0 IIAALO O=S(=O)(NC[C@@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1)c1ccc(F)cc1F ZINC000022767504 527221827 /nfs/dbraw/zinc/22/18/27/527221827.db2.gz CMAQEORSIYDGAF-FQEVSTJZSA-N 1 2 434.533 4.104 50 0 IIAALO O=S(=O)(NC[C@@H](c1ccsc1)[N@H+]1CCc2ccccc2C1)c1ccc(F)cc1F ZINC000022767504 527221831 /nfs/dbraw/zinc/22/18/31/527221831.db2.gz CMAQEORSIYDGAF-FQEVSTJZSA-N 1 2 434.533 4.104 50 0 IIAALO O=S(=O)(NC[C@@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1)c1ccc(Cl)cc1 ZINC000022767468 527222149 /nfs/dbraw/zinc/22/21/49/527222149.db2.gz CTDRRJZTYAFJLT-NRFANRHFSA-N 1 2 432.998 4.479 50 0 IIAALO O=S(=O)(NC[C@@H](c1ccsc1)[N@H+]1CCc2ccccc2C1)c1ccc(Cl)cc1 ZINC000022767468 527222154 /nfs/dbraw/zinc/22/21/54/527222154.db2.gz CTDRRJZTYAFJLT-NRFANRHFSA-N 1 2 432.998 4.479 50 0 IIAALO O=S(=O)(c1ccc(Cl)s1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020443415 527273119 /nfs/dbraw/zinc/27/31/19/527273119.db2.gz AGQYMZWFJYCIKX-UHFFFAOYSA-N 1 2 432.998 4.497 50 0 IIAALO O=C(Cc1csc(-c2ccccc2Cl)n1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000021935186 527333696 /nfs/dbraw/zinc/33/36/96/527333696.db2.gz OBWOTPHKGPBVGX-UHFFFAOYSA-N 1 2 441.984 4.155 50 0 IIAALO O=c1nc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)[nH]c2scc(-c3ccccc3)c21 ZINC000022040438 527438199 /nfs/dbraw/zinc/43/81/99/527438199.db2.gz CZZIROCVPGKGLM-JXMROGBWSA-N 1 2 442.588 4.483 50 0 IIAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000012567493 527543870 /nfs/dbraw/zinc/54/38/70/527543870.db2.gz QWBINNAKNDJZIN-JOCHJYFZSA-N 1 2 446.551 4.426 50 0 IIAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000012567493 527543874 /nfs/dbraw/zinc/54/38/74/527543874.db2.gz QWBINNAKNDJZIN-JOCHJYFZSA-N 1 2 446.551 4.426 50 0 IIAALO FC(F)(F)c1cccc(Cc2noc(C[N@@H+]3CCC[C@@H](OCc4cccnc4)C3)n2)c1 ZINC000012448145 527685782 /nfs/dbraw/zinc/68/57/82/527685782.db2.gz UEHMIVQQICENBN-LJQANCHMSA-N 1 2 432.446 4.255 50 0 IIAALO FC(F)(F)c1cccc(Cc2noc(C[N@H+]3CCC[C@@H](OCc4cccnc4)C3)n2)c1 ZINC000012448145 527685785 /nfs/dbraw/zinc/68/57/85/527685785.db2.gz UEHMIVQQICENBN-LJQANCHMSA-N 1 2 432.446 4.255 50 0 IIAALO CC[NH+]1CCN(c2c3cc(C)ccc3ncc2S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000009969336 535742725 /nfs/dbraw/zinc/74/27/25/535742725.db2.gz NRBXWZBFXYHDGD-UHFFFAOYSA-N 1 2 429.973 4.171 50 0 IIAALO CCCNC(=O)N[C@H](C)[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccc(F)cc1 ZINC000034855607 555924242 /nfs/dbraw/zinc/92/42/42/555924242.db2.gz LYSUXPGALFIBJE-WAIKUNEKSA-N 1 2 429.536 4.040 50 0 IIAALO CCCNC(=O)N[C@H](C)[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccc(F)cc1 ZINC000034855607 555924243 /nfs/dbraw/zinc/92/42/43/555924243.db2.gz LYSUXPGALFIBJE-WAIKUNEKSA-N 1 2 429.536 4.040 50 0 IIAALO Cc1cccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)CC[N@H+]2Cc2ccccc2)c1 ZINC000004777051 556011155 /nfs/dbraw/zinc/01/11/55/556011155.db2.gz ITUMAOHXAPOXQA-RUZDIDTESA-N 1 2 427.548 4.237 50 0 IIAALO Cc1cccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)CC[N@@H+]2Cc2ccccc2)c1 ZINC000004777051 556011159 /nfs/dbraw/zinc/01/11/59/556011159.db2.gz ITUMAOHXAPOXQA-RUZDIDTESA-N 1 2 427.548 4.237 50 0 IIAALO O=C(C[N@H+]1CCC[C@@H](C(F)(F)F)C1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 ZINC000032541786 556272077 /nfs/dbraw/zinc/27/20/77/556272077.db2.gz IPBGZJIKYSTCAV-OAHLLOKOSA-N 1 2 440.487 4.327 50 0 IIAALO O=C(C[N@@H+]1CCC[C@@H](C(F)(F)F)C1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 ZINC000032541786 556272080 /nfs/dbraw/zinc/27/20/80/556272080.db2.gz IPBGZJIKYSTCAV-OAHLLOKOSA-N 1 2 440.487 4.327 50 0 IIAALO CN(C(=O)C[N@H+](C)Cc1ccc(Cl)s1)c1ccccc1C(=O)NCc1ccco1 ZINC000032753346 556322569 /nfs/dbraw/zinc/32/25/69/556322569.db2.gz CWEPITYALYDKEB-UHFFFAOYSA-N 1 2 431.945 4.019 50 0 IIAALO CN(C(=O)C[N@@H+](C)Cc1ccc(Cl)s1)c1ccccc1C(=O)NCc1ccco1 ZINC000032753346 556322572 /nfs/dbraw/zinc/32/25/72/556322572.db2.gz CWEPITYALYDKEB-UHFFFAOYSA-N 1 2 431.945 4.019 50 0 IIAALO COc1ccc(C(=O)N2CCCC2)c(OC2CC[NH+](Cc3c(F)ccc(F)c3F)CC2)c1 ZINC000011753670 556348814 /nfs/dbraw/zinc/34/88/14/556348814.db2.gz FAABZJCJVMIYRV-UHFFFAOYSA-N 1 2 448.485 4.392 50 0 IIAALO CC[C@@H](c1nnc(S[C@@H](C)C(=O)N2CCCCCC2)n1Cc1ccccc1)[NH+](C)C ZINC000014022758 556357115 /nfs/dbraw/zinc/35/71/15/556357115.db2.gz YTJKJPNONQZPBB-ICSRJNTNSA-N 1 2 429.634 4.222 50 0 IIAALO Cc1cc(N2CCN(Cc3csc(COc4ccc(F)cc4)n3)CC2)nc(C(C)C)[nH+]1 ZINC000032797359 556363985 /nfs/dbraw/zinc/36/39/85/556363985.db2.gz ANYZEOLLWCSLPJ-UHFFFAOYSA-N 1 2 441.576 4.405 50 0 IIAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)Nc1cccc(F)c1)CC2 ZINC000012989466 556428235 /nfs/dbraw/zinc/42/82/35/556428235.db2.gz POUHZMWYCJTLLZ-HSZRJFAPSA-N 1 2 426.513 4.491 50 0 IIAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)Nc1cccc(F)c1)CC2 ZINC000012989466 556428237 /nfs/dbraw/zinc/42/82/37/556428237.db2.gz POUHZMWYCJTLLZ-HSZRJFAPSA-N 1 2 426.513 4.491 50 0 IIAALO C[C@@H]1CCC[N@H+](Cc2csc(NC(=O)COc3ccc(Br)cc3F)n2)C1 ZINC000012993727 556429743 /nfs/dbraw/zinc/42/97/43/556429743.db2.gz GTMCACJANBTXFK-GFCCVEGCSA-N 1 2 442.354 4.294 50 0 IIAALO C[C@@H]1CCC[N@@H+](Cc2csc(NC(=O)COc3ccc(Br)cc3F)n2)C1 ZINC000012993727 556429744 /nfs/dbraw/zinc/42/97/44/556429744.db2.gz GTMCACJANBTXFK-GFCCVEGCSA-N 1 2 442.354 4.294 50 0 IIAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3cccc4c5c([nH]c43)CCCC5)CC2)c1 ZINC000029984059 556487963 /nfs/dbraw/zinc/48/79/63/556487963.db2.gz LOGIYZCEXANMJU-UHFFFAOYSA-N 1 2 433.552 4.022 50 0 IIAALO Cc1cc(Br)ccc1NC(=O)C[N@@H+](C)[C@@H](C)C(=O)NCCC1=CCCCC1 ZINC000015419205 556526849 /nfs/dbraw/zinc/52/68/49/556526849.db2.gz BHBDJCJVUUBALW-INIZCTEOSA-N 1 2 436.394 4.023 50 0 IIAALO Cc1cc(Br)ccc1NC(=O)C[N@H+](C)[C@@H](C)C(=O)NCCC1=CCCCC1 ZINC000015419205 556526852 /nfs/dbraw/zinc/52/68/52/556526852.db2.gz BHBDJCJVUUBALW-INIZCTEOSA-N 1 2 436.394 4.023 50 0 IIAALO C[C@@H](NC(=O)Cn1c2ccccc2nc1-c1cscn1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000015565519 556535290 /nfs/dbraw/zinc/53/52/90/556535290.db2.gz DRVACYPRQYBETL-MRXNPFEDSA-N 1 2 428.521 4.223 50 0 IIAALO COC(=O)c1ccccc1N(C)C(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000034865589 556584620 /nfs/dbraw/zinc/58/46/20/556584620.db2.gz NUVMSVPKBZVUNY-OAQYLSRUSA-N 1 2 426.563 4.207 50 0 IIAALO COC(=O)c1ccccc1N(C)C(=O)C[N@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000034865589 556584622 /nfs/dbraw/zinc/58/46/22/556584622.db2.gz NUVMSVPKBZVUNY-OAQYLSRUSA-N 1 2 426.563 4.207 50 0 IIAALO Cc1c(C(=O)NC[C@@H](CC(C)C)[NH+]2CCOCC2)sc2nc(C(C)(C)C)nc(C)c12 ZINC000022970956 556610684 /nfs/dbraw/zinc/61/06/84/556610684.db2.gz SVZLQDUHLLXDBP-QGZVFWFLSA-N 1 2 432.634 4.082 50 0 IIAALO O=C(C[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)NC[C@H]1OCCc2ccccc21 ZINC000039356962 556627955 /nfs/dbraw/zinc/62/79/55/556627955.db2.gz OBZXAGHFOPRKEZ-FTJBHMTQSA-N 1 2 446.522 4.192 50 0 IIAALO O=C(C[N@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)NC[C@H]1OCCc2ccccc21 ZINC000039356962 556627960 /nfs/dbraw/zinc/62/79/60/556627960.db2.gz OBZXAGHFOPRKEZ-FTJBHMTQSA-N 1 2 446.522 4.192 50 0 IIAALO C[N@@H+]1C[C@H](c2ccccc2Cl)[C@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000248080316 556661140 /nfs/dbraw/zinc/66/11/40/556661140.db2.gz OXKPSTZIEWTELD-JSRBVGTNSA-N 1 2 444.918 4.478 50 0 IIAALO C[N@H+]1C[C@H](c2ccccc2Cl)[C@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000248080316 556661143 /nfs/dbraw/zinc/66/11/43/556661143.db2.gz OXKPSTZIEWTELD-JSRBVGTNSA-N 1 2 444.918 4.478 50 0 IIAALO C[C@H](c1nc2ccccc2s1)N(C)C(=O)C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000248130867 556668356 /nfs/dbraw/zinc/66/83/56/556668356.db2.gz QHOPQLKMXPJACK-APWZRJJASA-N 1 2 437.565 4.424 50 0 IIAALO C[C@H](c1nc2ccccc2s1)N(C)C(=O)C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000248130867 556668360 /nfs/dbraw/zinc/66/83/60/556668360.db2.gz QHOPQLKMXPJACK-APWZRJJASA-N 1 2 437.565 4.424 50 0 IIAALO Cc1cc(Nc2ccc(NS(=O)(=O)c3ccccc3F)cc2)nc(N2CCCC2)[nH+]1 ZINC000064801842 556689359 /nfs/dbraw/zinc/68/93/59/556689359.db2.gz IRKZISSZGJRJOO-UHFFFAOYSA-N 1 2 427.505 4.069 50 0 IIAALO Cc1cc(N2CCN(CC[S@](=O)c3cc(Cl)ccc3Cl)CC2)nc(C(C)C)[nH+]1 ZINC000032937551 556690051 /nfs/dbraw/zinc/69/00/51/556690051.db2.gz QKJJMDZXGMBZJN-MUUNZHRXSA-N 1 2 441.428 4.145 50 0 IIAALO C[N@H+](Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn21)Cc1cccnc1 ZINC000055283444 556739728 /nfs/dbraw/zinc/73/97/28/556739728.db2.gz XSJQATIQFPJRKT-UHFFFAOYSA-N 1 2 445.954 4.213 50 0 IIAALO C[N@@H+](Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn21)Cc1cccnc1 ZINC000055283444 556739732 /nfs/dbraw/zinc/73/97/32/556739732.db2.gz XSJQATIQFPJRKT-UHFFFAOYSA-N 1 2 445.954 4.213 50 0 IIAALO C[NH+]1CCN(C(=O)c2c3c(sc2NC(=O)c2ccco2)C[C@@H](C(C)(C)C)CC3)CC1 ZINC000055481637 556741502 /nfs/dbraw/zinc/74/15/02/556741502.db2.gz JCUYMGCXNDCCTK-HNNXBMFYSA-N 1 2 429.586 4.132 50 0 IIAALO CCOc1ccccc1CN(CCCn1cc[nH+]c1)C(=O)NCCOc1cccc(C)c1 ZINC000058015888 556753969 /nfs/dbraw/zinc/75/39/69/556753969.db2.gz QMERPVPMIUMPOT-UHFFFAOYSA-N 1 2 436.556 4.271 50 0 IIAALO C[NH+](C)Cc1nc2ccccc2c(=O)n1Cc1nc(C23CC4CC(CC(C4)C2)C3)cs1 ZINC000058450127 556789137 /nfs/dbraw/zinc/78/91/37/556789137.db2.gz IWWLSEREVIPFGV-UHFFFAOYSA-N 1 2 434.609 4.431 50 0 IIAALO C[N@H+](Cc1nccs1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3ccco3)C2)cc1 ZINC000059314223 556797569 /nfs/dbraw/zinc/79/75/69/556797569.db2.gz OHIIWPTWPRDXID-LJQANCHMSA-N 1 2 425.554 4.299 50 0 IIAALO C[N@@H+](Cc1nccs1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3ccco3)C2)cc1 ZINC000059314223 556797574 /nfs/dbraw/zinc/79/75/74/556797574.db2.gz OHIIWPTWPRDXID-LJQANCHMSA-N 1 2 425.554 4.299 50 0 IIAALO Cc1nc(Nc2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc2)cc(N2CCOCC2)[nH+]1 ZINC000067604652 556843570 /nfs/dbraw/zinc/84/35/70/556843570.db2.gz RXGZNXILTKBLMC-UHFFFAOYSA-N 1 2 442.523 4.028 50 0 IIAALO Cc1ccc2[nH]c(N3CCC(C(=O)N4CCN(c5cccc(C)c5)[C@@H](C)C4)CC3)[nH+]c2c1 ZINC000033070711 556851149 /nfs/dbraw/zinc/85/11/49/556851149.db2.gz XVEDUWZEQNLYAC-FQEVSTJZSA-N 1 2 431.584 4.133 50 0 IIAALO Cc1ccc2[nH+]c(N3CCC(C(=O)N4CCN(c5cccc(C)c5)[C@@H](C)C4)CC3)[nH]c2c1 ZINC000033070711 556851157 /nfs/dbraw/zinc/85/11/57/556851157.db2.gz XVEDUWZEQNLYAC-FQEVSTJZSA-N 1 2 431.584 4.133 50 0 IIAALO COc1ccc(C(=O)N2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3)CC2)cc1 ZINC000033106712 556859396 /nfs/dbraw/zinc/85/93/96/556859396.db2.gz FJCSSWLBQIYDNI-UHFFFAOYSA-N 1 2 426.520 4.056 50 0 IIAALO COc1ccccc1C(=O)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106715 556859406 /nfs/dbraw/zinc/85/94/06/556859406.db2.gz QCCXRQBFTGOTTQ-UHFFFAOYSA-N 1 2 426.520 4.056 50 0 IIAALO CCOc1cc(C[NH+]2CCN(Cc3cc(Br)ccc3OC)CC2)ccc1OC ZINC000019788065 556914262 /nfs/dbraw/zinc/91/42/62/556914262.db2.gz QOYKEESWWVXZEO-UHFFFAOYSA-N 1 2 449.389 4.183 50 0 IIAALO COc1ccc(C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)cc1OCc1ccccc1 ZINC000019790204 556914859 /nfs/dbraw/zinc/91/48/59/556914859.db2.gz JACNKBQUWGZYHN-UHFFFAOYSA-N 1 2 434.511 4.371 50 0 IIAALO CCCCN(C)C(=O)c1nc2ccccn2c1C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000019799857 556917294 /nfs/dbraw/zinc/91/72/94/556917294.db2.gz USIZKETUFVQOPY-UHFFFAOYSA-N 1 2 439.991 4.182 50 0 IIAALO COc1cc(C)ccc1S(=O)(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019812444 556919503 /nfs/dbraw/zinc/91/95/03/556919503.db2.gz FSUBERDIVJGNKN-UHFFFAOYSA-N 1 2 436.577 4.100 50 0 IIAALO O=C1C[C@H]([NH+]2CCCCCCC2)C(=O)N1c1ccc(Br)cc1Br ZINC000019830691 556926236 /nfs/dbraw/zinc/92/62/36/556926236.db2.gz ZMRCFTDVICEOQN-HNNXBMFYSA-N 1 2 444.167 4.110 50 0 IIAALO CCOC(=O)Nc1ccc2c(c1)Sc1ccccc1N2C(=O)CC[NH+]1CCOCC1 ZINC000019830771 556926250 /nfs/dbraw/zinc/92/62/50/556926250.db2.gz DVVNCBFMAAKHIM-UHFFFAOYSA-N 1 2 427.526 4.107 50 0 IIAALO O=C(c1cc(-c2ccc(Br)cc2)on1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020137421 556988416 /nfs/dbraw/zinc/98/84/16/556988416.db2.gz YVPLVAPOPRNCBC-UHFFFAOYSA-N 1 2 426.314 4.062 50 0 IIAALO OC1(c2cccnc2)CC[NH+](Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 ZINC000020166522 556994115 /nfs/dbraw/zinc/99/41/15/556994115.db2.gz PTOHFKSGYOTETP-UHFFFAOYSA-N 1 2 426.520 4.128 50 0 IIAALO CC(C)[N@H+](CC(N)=O)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 ZINC000097165688 556994740 /nfs/dbraw/zinc/99/47/40/556994740.db2.gz BZRVIJFJAODSCK-UHFFFAOYSA-N 1 2 438.575 4.419 50 0 IIAALO CC(C)[N@@H+](CC(N)=O)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 ZINC000097165688 556994742 /nfs/dbraw/zinc/99/47/42/556994742.db2.gz BZRVIJFJAODSCK-UHFFFAOYSA-N 1 2 438.575 4.419 50 0 IIAALO CC(C)Sc1nc2sc3c(c2c(SCC[NH+]2CCOCC2)n1)CC(C)(C)OC3 ZINC000020357636 557011280 /nfs/dbraw/zinc/01/12/80/557011280.db2.gz CBSOVFOYINXOHU-UHFFFAOYSA-N 1 2 439.672 4.467 50 0 IIAALO COc1ccc(CCNc2nc(SC)nc3sc4c(c32)CC[N@@H+](C)C4)cc1OC ZINC000020358300 557011762 /nfs/dbraw/zinc/01/17/62/557011762.db2.gz PEEBMBUKFNIINT-UHFFFAOYSA-N 1 2 430.599 4.073 50 0 IIAALO COc1ccc(CCNc2nc(SC)nc3sc4c(c32)CC[N@H+](C)C4)cc1OC ZINC000020358300 557011764 /nfs/dbraw/zinc/01/17/64/557011764.db2.gz PEEBMBUKFNIINT-UHFFFAOYSA-N 1 2 430.599 4.073 50 0 IIAALO CCOC(=O)C1CC[NH+]([C@@H](c2ccc(C(C)C)cc2)C2Sc3nc(C)nn3C2=O)CC1 ZINC000023157161 557029932 /nfs/dbraw/zinc/02/99/32/557029932.db2.gz HLMKQPCDVLZVDM-IBGZPJMESA-N 1 2 442.585 4.293 50 0 IIAALO CC[C@@H](C(=O)Nc1ccc(Nc2nc(N3CCOCC3)cc(C)[nH+]2)cc1)c1ccccc1 ZINC000017269230 557048147 /nfs/dbraw/zinc/04/81/47/557048147.db2.gz KDGUSHFKULTSIQ-JOCHJYFZSA-N 1 2 431.540 4.498 50 0 IIAALO O=C(NCc1ccc(N2CCCCCC2)[nH+]c1)c1ccc(Cl)c(N2CCCC2=O)c1 ZINC000048252307 557051794 /nfs/dbraw/zinc/05/17/94/557051794.db2.gz LMLBZDQOKXACMZ-UHFFFAOYSA-N 1 2 426.948 4.172 50 0 IIAALO Cc1ccc(C(=O)Nc2c3ccccc3[nH]c2C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000033287786 557065282 /nfs/dbraw/zinc/06/52/82/557065282.db2.gz XITSNFMXKYDHDJ-UHFFFAOYSA-N 1 2 439.519 4.086 50 0 IIAALO CCN(C(=O)C[N@@H+]1CCC[C@@H]1C(=O)Nc1ccc(OC)cc1)c1cccc2ccccc21 ZINC000048355837 557074334 /nfs/dbraw/zinc/07/43/34/557074334.db2.gz QWLQDDDPGDTGMM-XMMPIXPASA-N 1 2 431.536 4.304 50 0 IIAALO CCN(C(=O)C[N@H+]1CCC[C@@H]1C(=O)Nc1ccc(OC)cc1)c1cccc2ccccc21 ZINC000048355837 557074337 /nfs/dbraw/zinc/07/43/37/557074337.db2.gz QWLQDDDPGDTGMM-XMMPIXPASA-N 1 2 431.536 4.304 50 0 IIAALO Cc1ccc(C)c(N2CC[NH+](Cc3nc(-c4ccc(N5CCC[C@H](C)C5)nc4)no3)CC2)c1 ZINC000049409646 557104650 /nfs/dbraw/zinc/10/46/50/557104650.db2.gz YFKQWKJEKIOCFG-FQEVSTJZSA-N 1 2 446.599 4.307 50 0 IIAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)nc(C)[nH+]1 ZINC000033326883 557108629 /nfs/dbraw/zinc/10/86/29/557108629.db2.gz FXYCRTVGGZMQOK-UHFFFAOYSA-N 1 2 447.511 4.454 50 0 IIAALO Cc1ccc(NC(=O)Nc2ccc(Nc3cc(N4CCOCC4)[nH+]c(C)n3)cc2)cc1F ZINC000033326722 557108880 /nfs/dbraw/zinc/10/88/80/557108880.db2.gz KDOVBOAKQUJIDL-UHFFFAOYSA-N 1 2 436.491 4.457 50 0 IIAALO CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(C[N@H+](C)CCOc2ccccc2C)C1=O ZINC000049574841 557113764 /nfs/dbraw/zinc/11/37/64/557113764.db2.gz ZTJCSRVMPWHJSL-DEOSSOPVSA-N 1 2 427.520 4.040 50 0 IIAALO CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(C[N@@H+](C)CCOc2ccccc2C)C1=O ZINC000049574841 557113769 /nfs/dbraw/zinc/11/37/69/557113769.db2.gz ZTJCSRVMPWHJSL-DEOSSOPVSA-N 1 2 427.520 4.040 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)CCC(=O)c1ccc(Br)cc1)c1cccc(F)c1 ZINC000023779118 557116055 /nfs/dbraw/zinc/11/60/55/557116055.db2.gz GEBFDJJYFXYPAB-FQEVSTJZSA-N 1 2 444.304 4.190 50 0 IIAALO CCC[N@H+](CC(=O)Nc1ccc(Cl)cc1Cl)CC(=O)N1CCc2ccccc2C1 ZINC000024799979 557144884 /nfs/dbraw/zinc/14/48/84/557144884.db2.gz PRADFAKKHOQZOC-UHFFFAOYSA-N 1 2 434.367 4.229 50 0 IIAALO CCC[N@@H+](CC(=O)Nc1ccc(Cl)cc1Cl)CC(=O)N1CCc2ccccc2C1 ZINC000024799979 557144889 /nfs/dbraw/zinc/14/48/89/557144889.db2.gz PRADFAKKHOQZOC-UHFFFAOYSA-N 1 2 434.367 4.229 50 0 IIAALO Cc1ccc2[nH+]c(COc3ccc(C(=O)N(C)C[C@@H]4COc5ccccc5O4)cc3)cn2c1 ZINC000024662996 557158083 /nfs/dbraw/zinc/15/80/83/557158083.db2.gz AUDBIZIIMQCUQB-JOCHJYFZSA-N 1 2 443.503 4.134 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)CCCOc1ccc(Br)cc1)c1ccccc1 ZINC000024865173 557172245 /nfs/dbraw/zinc/17/22/45/557172245.db2.gz HFQLHDHNFRDELA-FQEVSTJZSA-N 1 2 428.330 4.247 50 0 IIAALO O=C(C[NH+]1CCN(c2cccc(Cl)c2)CC1)Nc1cc(C2CC2)nn1-c1ccccc1 ZINC000024843137 557173808 /nfs/dbraw/zinc/17/38/08/557173808.db2.gz DJDRPDSWGKILMD-UHFFFAOYSA-N 1 2 435.959 4.164 50 0 IIAALO C[C@@H](NC(=O)C[N@@H+]1CCc2sccc2[C@H]1c1cccs1)c1ccc2c(c1)OCO2 ZINC000102515798 557350688 /nfs/dbraw/zinc/35/06/88/557350688.db2.gz FTNRBMRHLAZWAY-PEBXRYMYSA-N 1 2 426.563 4.363 50 0 IIAALO C[C@@H](NC(=O)C[N@H+]1CCc2sccc2[C@H]1c1cccs1)c1ccc2c(c1)OCO2 ZINC000102515798 557350691 /nfs/dbraw/zinc/35/06/91/557350691.db2.gz FTNRBMRHLAZWAY-PEBXRYMYSA-N 1 2 426.563 4.363 50 0 IIAALO Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(C[N@@H+]3CCC[C@@H](C(F)(F)F)C3)C2=O)cc1C ZINC000023841896 557375880 /nfs/dbraw/zinc/37/58/80/557375880.db2.gz AKBHKLSVSJASLF-NFBKMPQASA-N 1 2 445.485 4.331 50 0 IIAALO Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(C[N@H+]3CCC[C@@H](C(F)(F)F)C3)C2=O)cc1C ZINC000023841896 557375884 /nfs/dbraw/zinc/37/58/84/557375884.db2.gz AKBHKLSVSJASLF-NFBKMPQASA-N 1 2 445.485 4.331 50 0 IIAALO CC[C@@H](c1nnc(SCC(=O)Nc2c(F)cccc2F)n1Cc1ccccc1)[NH+](C)C ZINC000009375767 562969694 /nfs/dbraw/zinc/96/96/94/562969694.db2.gz IOEWFFONHMBPLT-SFHVURJKSA-N 1 2 445.539 4.348 50 0 IIAALO C[C@H](C(=O)Nc1cccc(Cl)c1Cl)[NH+]1CCC(C(=O)Nc2ccccc2O)CC1 ZINC000015045409 568634556 /nfs/dbraw/zinc/63/45/56/568634556.db2.gz DOXMJCLVFYFKNS-CYBMUJFWSA-N 1 2 436.339 4.377 50 0 IIAALO Cc1cc(OCc2nnc(SCC[NH+]3CCOCC3)n2-c2ccccc2)ccc1Cl ZINC000026098850 568844809 /nfs/dbraw/zinc/84/48/09/568844809.db2.gz NYNSAWSSKVOLFG-UHFFFAOYSA-N 1 2 444.988 4.232 50 0 IIAALO Cn1c2ccccc2[nH+]c1CCc1cccc(NC(=O)CCC(=O)N2CCCCCC2)c1 ZINC000015863705 568849546 /nfs/dbraw/zinc/84/95/46/568849546.db2.gz JIMIOMUZWSPDKY-UHFFFAOYSA-N 1 2 432.568 4.480 50 0 IIAALO CC[N@@H+](Cc1ccc(Br)s1)CN1C(=O)NC2(C1=O)[C@H](C)CCC[C@H]2C ZINC000240551440 568911943 /nfs/dbraw/zinc/91/19/43/568911943.db2.gz GTSUGHWFSYHYJX-CHWSQXEVSA-N 1 2 428.396 4.037 50 0 IIAALO CC[N@H+](Cc1ccc(Br)s1)CN1C(=O)NC2(C1=O)[C@H](C)CCC[C@H]2C ZINC000240551440 568911945 /nfs/dbraw/zinc/91/19/45/568911945.db2.gz GTSUGHWFSYHYJX-CHWSQXEVSA-N 1 2 428.396 4.037 50 0 IIAALO C[C@@H]1S[C@@]2(c3ccccc3N(C[NH+]3CCCCC3)C2=O)N(c2ccc(Cl)cc2)C1=O ZINC000016608092 568925406 /nfs/dbraw/zinc/92/54/06/568925406.db2.gz DMYXMGLSAGGQPH-QMHKHESXSA-N 1 2 441.984 4.451 50 0 IIAALO COc1cccc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NC3CC3)co2)c1 ZINC000036065717 568945059 /nfs/dbraw/zinc/94/50/59/568945059.db2.gz YWORTWKLRIJJQQ-UHFFFAOYSA-N 1 2 444.535 4.302 50 0 IIAALO COc1cccc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NC3CC3)co2)c1 ZINC000036065717 568945060 /nfs/dbraw/zinc/94/50/60/568945060.db2.gz YWORTWKLRIJJQQ-UHFFFAOYSA-N 1 2 444.535 4.302 50 0 IIAALO COc1cccc(NC(=O)N2CCN(c3cc(C)[nH+]c(Nc4ccc(C)cc4)n3)CC2)c1 ZINC000064800424 568961226 /nfs/dbraw/zinc/96/12/26/568961226.db2.gz QDYADGIOLRKKIW-UHFFFAOYSA-N 1 2 432.528 4.200 50 0 IIAALO CC[C@@H](C)NC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000036252126 568984140 /nfs/dbraw/zinc/98/41/40/568984140.db2.gz OZBNJFSFKBWMHM-QRWLVFNGSA-N 1 2 440.415 4.225 50 0 IIAALO Cc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)NCC3CCCCC3)C3CCCC3)CC2)cc1 ZINC000036255131 568985051 /nfs/dbraw/zinc/98/50/51/568985051.db2.gz QOJPGYSLYULDQB-DEOSSOPVSA-N 1 2 425.617 4.008 50 0 IIAALO COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036345081 569080417 /nfs/dbraw/zinc/08/04/17/569080417.db2.gz FUUKFOCHZUYOBX-SANMLTNESA-N 1 2 425.532 4.431 50 0 IIAALO COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)C[N@H+]2CCc3ccccc3C2)cc1 ZINC000036345081 569080419 /nfs/dbraw/zinc/08/04/19/569080419.db2.gz FUUKFOCHZUYOBX-SANMLTNESA-N 1 2 425.532 4.431 50 0 IIAALO COc1ccc(-c2nc(CN3CC[NH+](Cc4ccc(OC)c(F)c4)CC3)cs2)cc1 ZINC000036869780 569138724 /nfs/dbraw/zinc/13/87/24/569138724.db2.gz AUXWABWJNQFUSH-UHFFFAOYSA-N 1 2 427.545 4.284 50 0 IIAALO COc1cc(OC)c(Nc2c(C(=O)N3CCOCC3)c[nH+]c3ccccc32)cc1Cl ZINC000016840157 569163073 /nfs/dbraw/zinc/16/30/73/569163073.db2.gz PXULCKVMPBGLFF-UHFFFAOYSA-N 1 2 427.888 4.121 50 0 IIAALO CCCCn1c(SCc2nnc(-c3ccc(OC)cc3)o2)nnc1[C@@H](CC)[NH+](C)C ZINC000089955423 569168775 /nfs/dbraw/zinc/16/87/75/569168775.db2.gz JEDOJNOFJBIGQM-QGZVFWFLSA-N 1 2 430.578 4.442 50 0 IIAALO Cc1ccc(C)c(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3ccc(F)cc3)CC2)c1 ZINC000037398942 569194174 /nfs/dbraw/zinc/19/41/74/569194174.db2.gz KJTADTNSKUUJPX-UHFFFAOYSA-N 1 2 432.543 4.403 50 0 IIAALO CC[NH+](CC)Cc1nc(C2(NC(=O)Cc3nc(-c4ccccc4)oc3C)CCCC2)no1 ZINC000078714231 569318500 /nfs/dbraw/zinc/31/85/00/569318500.db2.gz RXXYBFZJVQHPCB-UHFFFAOYSA-N 1 2 437.544 4.003 50 0 IIAALO O=C(Nc1ccccc1F)c1cnc(N2CCN(c3cccc[nH+]3)CC2)c2ccccc12 ZINC000020103941 569334093 /nfs/dbraw/zinc/33/40/93/569334093.db2.gz JVNDSTCHIRVMNW-UHFFFAOYSA-N 1 2 427.483 4.348 50 0 IIAALO COc1ccc(Cl)cc1NC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1 ZINC000020107770 569334370 /nfs/dbraw/zinc/33/43/70/569334370.db2.gz CEHISMCTGPIMEU-UHFFFAOYSA-N 1 2 440.034 4.331 50 0 IIAALO Cc1nc(-c2ccccc2)cc(N2CC[NH+](Cc3cc(Cl)cc4c3OCOC4)CC2)n1 ZINC000094986154 569355638 /nfs/dbraw/zinc/35/56/38/569355638.db2.gz ZHPHGIZBTADFPT-UHFFFAOYSA-N 1 2 436.943 4.294 50 0 IIAALO O=C(OCc1nc(-c2ccc(C(F)(F)F)cc2)no1)[C@@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000095395331 569363542 /nfs/dbraw/zinc/36/35/42/569363542.db2.gz NDJDNUKGCUCFSY-SFHVURJKSA-N 1 2 431.414 4.463 50 0 IIAALO O=C(OCc1nc(-c2ccc(C(F)(F)F)cc2)no1)[C@@H]1CCC[N@H+]1Cc1ccccc1 ZINC000095395331 569363543 /nfs/dbraw/zinc/36/35/43/569363543.db2.gz NDJDNUKGCUCFSY-SFHVURJKSA-N 1 2 431.414 4.463 50 0 IIAALO CCn1ccnc1[C@H]([NH2+]Cc1cccc(OC)c1)c1ccc(I)cc1 ZINC000095452948 569368136 /nfs/dbraw/zinc/36/81/36/569368136.db2.gz LWPAEYCZBJRGED-LJQANCHMSA-N 1 2 447.320 4.395 50 0 IIAALO CC[NH+](CC)Cc1nc(C2(NC(=O)/C=C\c3cccc(Br)c3)CCCC2)no1 ZINC000096310880 569392565 /nfs/dbraw/zinc/39/25/65/569392565.db2.gz OKFUXYGEUJVNAN-KHPPLWFESA-N 1 2 447.377 4.273 50 0 IIAALO COc1ccccc1N1CC[NH+](Cc2cc(=O)c(OCc3ccccc3Cl)co2)CC1 ZINC000056949973 569428513 /nfs/dbraw/zinc/42/85/13/569428513.db2.gz OMJUCHWJXURFGE-UHFFFAOYSA-N 1 2 440.927 4.203 50 0 IIAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)CC(C)C)cc3n2)cc1 ZINC000004122940 569460018 /nfs/dbraw/zinc/46/00/18/569460018.db2.gz KZOZGHDCMOOACM-UHFFFAOYSA-N 1 2 438.601 4.434 50 0 IIAALO Cc1nc(SCC(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)[nH]c1Cc1ccccc1 ZINC000008720176 569471542 /nfs/dbraw/zinc/47/15/42/569471542.db2.gz XWZWXVILDQHXEO-KRWDZBQOSA-N 1 2 431.565 4.464 50 0 IIAALO Cc1[nH]c(SCC(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)nc1Cc1ccccc1 ZINC000008720176 569471543 /nfs/dbraw/zinc/47/15/43/569471543.db2.gz XWZWXVILDQHXEO-KRWDZBQOSA-N 1 2 431.565 4.464 50 0 IIAALO Cc1ccc(N2C[C@H](C(=O)Nc3nc4c(s3)C[N@H+](Cc3ccccc3)CC4)CC2=O)cc1 ZINC000009224030 569513080 /nfs/dbraw/zinc/51/30/80/569513080.db2.gz CLJDQYIUSNLZLE-LJQANCHMSA-N 1 2 446.576 4.001 50 0 IIAALO Cc1ccc(N2C[C@H](C(=O)Nc3nc4c(s3)C[N@@H+](Cc3ccccc3)CC4)CC2=O)cc1 ZINC000009224030 569513081 /nfs/dbraw/zinc/51/30/81/569513081.db2.gz CLJDQYIUSNLZLE-LJQANCHMSA-N 1 2 446.576 4.001 50 0 IIAALO Cc1ccc([C@@H](CNC(=O)COc2ccccc2-c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000069928961 569524072 /nfs/dbraw/zinc/52/40/72/569524072.db2.gz ILMNAGYTRHKERY-RUZDIDTESA-N 1 2 430.548 4.231 50 0 IIAALO CCOC(=O)[C@@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)c1ccccc1 ZINC000009464623 569537705 /nfs/dbraw/zinc/53/77/05/569537705.db2.gz HSDRNBBBJSXAJR-KXBFYZLASA-N 1 2 428.533 4.426 50 0 IIAALO C[C@@H](NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009468650 569538654 /nfs/dbraw/zinc/53/86/54/569538654.db2.gz HCJBVYAQQCFRNA-GOSISDBHSA-N 1 2 446.532 4.164 50 0 IIAALO CC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccc(-n4cc[nH+]c4)cc3)nn2)cc1 ZINC000009712897 569562383 /nfs/dbraw/zinc/56/23/83/569562383.db2.gz CAOWDCIMGDAMIV-UHFFFAOYSA-N 1 2 429.505 4.263 50 0 IIAALO O=C(C[N@@H+]1CCC[C@@H]1c1nc2ccccc2s1)Nc1cc(Cl)ccc1-n1cncn1 ZINC000009884372 569572724 /nfs/dbraw/zinc/57/27/24/569572724.db2.gz NULDLLUPCWUSML-GOSISDBHSA-N 1 2 438.944 4.306 50 0 IIAALO O=C(C[N@H+]1CCC[C@@H]1c1nc2ccccc2s1)Nc1cc(Cl)ccc1-n1cncn1 ZINC000009884372 569572725 /nfs/dbraw/zinc/57/27/25/569572725.db2.gz NULDLLUPCWUSML-GOSISDBHSA-N 1 2 438.944 4.306 50 0 IIAALO O=C(COc1coc(C[N@@H+]2CCc3ccccc3C2)cc1=O)Nc1cccc2ccccc21 ZINC000010166351 569578221 /nfs/dbraw/zinc/57/82/21/569578221.db2.gz QEEDLSGYXMXAHP-UHFFFAOYSA-N 1 2 440.499 4.369 50 0 IIAALO O=C(COc1coc(C[N@H+]2CCc3ccccc3C2)cc1=O)Nc1cccc2ccccc21 ZINC000010166351 569578222 /nfs/dbraw/zinc/57/82/22/569578222.db2.gz QEEDLSGYXMXAHP-UHFFFAOYSA-N 1 2 440.499 4.369 50 0 IIAALO Cc1ccc2nc(N(CCCn3cc[nH+]c3)C(=O)[C@@H]3COc4ccccc4O3)sc2c1 ZINC000010381567 569581611 /nfs/dbraw/zinc/58/16/11/569581611.db2.gz PBQFCIKRZFSSIS-FQEVSTJZSA-N 1 2 434.521 4.065 50 0 IIAALO CCOC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+]1CCOCC1)c1ccccc1S2 ZINC000019340795 291381394 /nfs/dbraw/zinc/38/13/94/291381394.db2.gz FUBVWMNBEHXPSU-UHFFFAOYSA-N 1 2 427.526 4.107 50 0 biogenic,world IIAALO CCc1cc(N2CCCC[C@@H]2C)nc(SCc2cccc(C(=O)NCCOC)c2)[nH+]1 ZINC000006766283 132278699 /nfs/dbraw/zinc/27/86/99/132278699.db2.gz OCJUZBBXKSUOEA-KRWDZBQOSA-N 1 2 428.602 4.086 50 0 IIAALO CC(=O)Nc1ccc2[nH+]c(N3CCC(C(=O)NCc4ccc(C)cc4)CC3)cc(C)c2c1 ZINC000021704198 519735042 /nfs/dbraw/zinc/73/50/42/519735042.db2.gz YYIWJOFWIKUKJO-UHFFFAOYSA-N 1 2 430.552 4.343 50 0 IIAALO CC(C)c1cc(C(=O)NC[C@H](c2cccs2)[NH+]2CCOCC2)c2cnn(C(C)C)c2n1 ZINC000022373732 519832200 /nfs/dbraw/zinc/83/22/00/519832200.db2.gz XJJUEWWXTMRVAB-HXUWFJFHSA-N 1 2 441.601 4.000 50 0 IIAALO CCOC(=O)c1c(NC(=O)CC[NH+]2CCOCC2)sc(C)c1-c1ccc(Cl)cc1 ZINC000012599410 521406896 /nfs/dbraw/zinc/40/68/96/521406896.db2.gz PNXJZUARWAPRFW-UHFFFAOYSA-N 1 2 436.961 4.214 50 0 IIAALO CCc1cc(N2CCCC2)nc(SCc2ccc(C(=O)NCc3cccnc3)cc2)[nH+]1 ZINC000036028308 523793211 /nfs/dbraw/zinc/79/32/11/523793211.db2.gz UGQVSDHHFSVNAC-UHFFFAOYSA-N 1 2 433.581 4.257 50 0 IIAALO CC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)C[N@@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000012760705 523928615 /nfs/dbraw/zinc/92/86/15/523928615.db2.gz UNAKCZFYVVRTEM-FUHWJXTLSA-N 1 2 427.511 4.143 50 0 IIAALO CC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)C[N@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000012760705 523928620 /nfs/dbraw/zinc/92/86/20/523928620.db2.gz UNAKCZFYVVRTEM-FUHWJXTLSA-N 1 2 427.511 4.143 50 0 IIAALO CN1c2cc(NC(=O)N3CCN(c4cccc[nH+]4)CC3)ccc2Sc2ccccc2C1=O ZINC000021525837 524031589 /nfs/dbraw/zinc/03/15/89/524031589.db2.gz SPWURNXMZAJUJC-UHFFFAOYSA-N 1 2 445.548 4.177 50 0 IIAALO C[C@@H]1CCC[N@H+](Cc2csc(NC(=O)CNC(=O)c3ccc(Cl)cc3Cl)n2)C1 ZINC000012759724 524235886 /nfs/dbraw/zinc/23/58/86/524235886.db2.gz RKLQJLQHCKOEJJ-GFCCVEGCSA-N 1 2 441.384 4.050 50 0 IIAALO C[C@@H]1CCC[N@@H+](Cc2csc(NC(=O)CNC(=O)c3ccc(Cl)cc3Cl)n2)C1 ZINC000012759724 524235895 /nfs/dbraw/zinc/23/58/95/524235895.db2.gz RKLQJLQHCKOEJJ-GFCCVEGCSA-N 1 2 441.384 4.050 50 0 IIAALO C[C@@H]1CCC[N@H+](Cc2csc(NC(=O)CNC(=O)c3ccc(C(C)(C)C)cc3)n2)C1 ZINC000012787274 524236202 /nfs/dbraw/zinc/23/62/02/524236202.db2.gz CQSOEXSVZGRPKN-MRXNPFEDSA-N 1 2 428.602 4.041 50 0 IIAALO C[C@@H]1CCC[N@@H+](Cc2csc(NC(=O)CNC(=O)c3ccc(C(C)(C)C)cc3)n2)C1 ZINC000012787274 524236212 /nfs/dbraw/zinc/23/62/12/524236212.db2.gz CQSOEXSVZGRPKN-MRXNPFEDSA-N 1 2 428.602 4.041 50 0 IIAALO Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccco1)[N@@H+]1CCc2ccccc2C1 ZINC000022907621 524739770 /nfs/dbraw/zinc/73/97/70/524739770.db2.gz CEXXAXAJHBZMIV-NRFANRHFSA-N 1 2 437.927 4.096 50 0 IIAALO Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccco1)[N@H+]1CCc2ccccc2C1 ZINC000022907621 524739783 /nfs/dbraw/zinc/73/97/83/524739783.db2.gz CEXXAXAJHBZMIV-NRFANRHFSA-N 1 2 437.927 4.096 50 0 IIAALO C[C@@H](NC(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012604360 525132265 /nfs/dbraw/zinc/13/22/65/525132265.db2.gz ODQPSGCQCIOVQB-BFUOFWGJSA-N 1 2 426.929 4.206 50 0 IIAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2cccnc2)CC1 ZINC000021160071 525211851 /nfs/dbraw/zinc/21/18/51/525211851.db2.gz MZHSCKPSJRCZQU-UHFFFAOYSA-N 1 2 439.563 4.321 50 0 IIAALO COc1ccc([C@H](NC(=O)c2cc3c(C)nn(CC(C)C)c3s2)c2[nH+]ccn2C)cc1 ZINC000012520254 525369808 /nfs/dbraw/zinc/36/98/08/525369808.db2.gz XWVLTHGAAYGSOU-FQEVSTJZSA-N 1 2 437.569 4.324 50 0 IIAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccs2)[C@@H](c2ccc(F)cc2)C[N@@H+]1C ZINC000035488870 525592998 /nfs/dbraw/zinc/59/29/98/525592998.db2.gz CAJXGAXDSCKSON-NYQDVAGCSA-N 1 2 436.508 4.272 50 0 IIAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccs2)[C@@H](c2ccc(F)cc2)C[N@H+]1C ZINC000035488870 525593002 /nfs/dbraw/zinc/59/30/02/525593002.db2.gz CAJXGAXDSCKSON-NYQDVAGCSA-N 1 2 436.508 4.272 50 0 IIAALO Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccccc1F)N(CCCn1cc[nH+]c1)C3=O ZINC000021151037 525692177 /nfs/dbraw/zinc/69/21/77/525692177.db2.gz NHPPOMVMIBVWLK-QFIPXVFZSA-N 1 2 431.467 4.381 50 0 IIAALO Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@H](c1ccco1)[N@@H+]1CCc2ccccc2C1 ZINC000022907588 525762079 /nfs/dbraw/zinc/76/20/79/525762079.db2.gz YJONWIOSBZROPQ-OAQYLSRUSA-N 1 2 437.927 4.096 50 0 IIAALO Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@H](c1ccco1)[N@H+]1CCc2ccccc2C1 ZINC000022907588 525762081 /nfs/dbraw/zinc/76/20/81/525762081.db2.gz YJONWIOSBZROPQ-OAQYLSRUSA-N 1 2 437.927 4.096 50 0 IIAALO C[C@@]1(C(=O)NC2CCCCCC2)C[N@@H+]2Cc3ccccc3C[C@@H]2C(=O)N1Cc1ccccc1 ZINC000020917999 525794534 /nfs/dbraw/zinc/79/45/34/525794534.db2.gz KXMVKSYJZBRDKK-NAKRPHOHSA-N 1 2 445.607 4.053 50 0 IIAALO C[C@@]1(C(=O)NC2CCCCCC2)C[N@H+]2Cc3ccccc3C[C@@H]2C(=O)N1Cc1ccccc1 ZINC000020917999 525794540 /nfs/dbraw/zinc/79/45/40/525794540.db2.gz KXMVKSYJZBRDKK-NAKRPHOHSA-N 1 2 445.607 4.053 50 0 IIAALO Cc1ccsc1C[N@@H+](C)Cc1nnc(SCc2ccccn2)n1C[C@@H]1CCCO1 ZINC000012338248 525839383 /nfs/dbraw/zinc/83/93/83/525839383.db2.gz ZGJAZCYJZWJMDX-SFHVURJKSA-N 1 2 429.615 4.146 50 0 IIAALO Cc1ccsc1C[N@H+](C)Cc1nnc(SCc2ccccn2)n1C[C@@H]1CCCO1 ZINC000012338248 525839392 /nfs/dbraw/zinc/83/93/92/525839392.db2.gz ZGJAZCYJZWJMDX-SFHVURJKSA-N 1 2 429.615 4.146 50 0 IIAALO Cc1c([C@H](C)NC(=O)c2ccc(-n3cc[nH+]c3)nc2)cnn1-c1cccc(C(F)(F)F)c1 ZINC000012751780 525913604 /nfs/dbraw/zinc/91/36/04/525913604.db2.gz CWWFTEUNBPLOOG-AWEZNQCLSA-N 1 2 440.429 4.271 50 0 IIAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)cc1 ZINC000012775703 525953756 /nfs/dbraw/zinc/95/37/56/525953756.db2.gz ZNSFGIWUELNKMM-QFIPXVFZSA-N 1 2 439.556 4.145 50 0 IIAALO Cc1coc2cc3oc(=O)c(CC(=O)Nc4ccc(C[NH+]5CCOCC5)cc4)c(C)c3cc12 ZINC000020623906 526291488 /nfs/dbraw/zinc/29/14/88/526291488.db2.gz QDYHQTJYHBDOGY-UHFFFAOYSA-N 1 2 446.503 4.169 50 0 IIAALO O=C(CCc1ncc(-c2ccccc2Cl)o1)NC[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000012909041 526658556 /nfs/dbraw/zinc/65/85/56/526658556.db2.gz GCJXYBSCQNVYBW-SFHVURJKSA-N 1 2 445.972 4.179 50 0 IIAALO O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000020462155 526838970 /nfs/dbraw/zinc/83/89/70/526838970.db2.gz QFBLJROSCCMYSS-BJESRGMDSA-N 1 2 440.524 4.142 50 0 IIAALO O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000020462155 526838975 /nfs/dbraw/zinc/83/89/75/526838975.db2.gz QFBLJROSCCMYSS-BJESRGMDSA-N 1 2 440.524 4.142 50 0 IIAALO O=S(=O)(Cc1ccc(F)cc1)NC[C@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1 ZINC000022767570 527192393 /nfs/dbraw/zinc/19/23/93/527192393.db2.gz RMOWATJXLWGEML-JOCHJYFZSA-N 1 2 430.570 4.106 50 0 IIAALO O=S(=O)(Cc1ccc(F)cc1)NC[C@H](c1ccsc1)[N@H+]1CCc2ccccc2C1 ZINC000022767570 527192397 /nfs/dbraw/zinc/19/23/97/527192397.db2.gz RMOWATJXLWGEML-JOCHJYFZSA-N 1 2 430.570 4.106 50 0 IIAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000012567494 527544385 /nfs/dbraw/zinc/54/43/85/527544385.db2.gz QWBINNAKNDJZIN-QFIPXVFZSA-N 1 2 446.551 4.426 50 0 IIAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000012567494 527544391 /nfs/dbraw/zinc/54/43/91/527544391.db2.gz QWBINNAKNDJZIN-QFIPXVFZSA-N 1 2 446.551 4.426 50 0 IIAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)NC(C)C)[N@H+](Cc1cccc(F)c1)CC2 ZINC000034855546 555923929 /nfs/dbraw/zinc/92/39/29/555923929.db2.gz DMSOADFZWXTDGY-WAIKUNEKSA-N 1 2 429.536 4.038 50 0 IIAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)NC(C)C)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000034855546 555923932 /nfs/dbraw/zinc/92/39/32/555923932.db2.gz DMSOADFZWXTDGY-WAIKUNEKSA-N 1 2 429.536 4.038 50 0 IIAALO CCCNC(=O)N[C@H](C)[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccc(F)cc1 ZINC000034855609 555924285 /nfs/dbraw/zinc/92/42/85/555924285.db2.gz LYSUXPGALFIBJE-MWTRTKDXSA-N 1 2 429.536 4.040 50 0 IIAALO CCCNC(=O)N[C@H](C)[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccc(F)cc1 ZINC000034855609 555924289 /nfs/dbraw/zinc/92/42/89/555924289.db2.gz LYSUXPGALFIBJE-MWTRTKDXSA-N 1 2 429.536 4.040 50 0 IIAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)NC(C)C)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000034855605 555924366 /nfs/dbraw/zinc/92/43/66/555924366.db2.gz LVXWILFTEKBQII-MWTRTKDXSA-N 1 2 429.536 4.038 50 0 IIAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)NC(C)C)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000034855605 555924368 /nfs/dbraw/zinc/92/43/68/555924368.db2.gz LVXWILFTEKBQII-MWTRTKDXSA-N 1 2 429.536 4.038 50 0 IIAALO O=S1(=O)C[C@H]2[NH+]=C(SCCCc3ccccc3)N(Cc3ccccc3Cl)[C@@H]2C1 ZINC000009419806 556289268 /nfs/dbraw/zinc/28/92/68/556289268.db2.gz HKLUABPLXJLMBF-WOJBJXKFSA-N 1 2 435.014 4.043 50 0 IIAALO Cc1cccn2cc(CN3CCN(C(=O)[C@H](c4ccccc4)C4CCCC4)CCC3=O)[nH+]c12 ZINC000012151232 556402406 /nfs/dbraw/zinc/40/24/06/556402406.db2.gz INGYSZIZFKBAIR-RUZDIDTESA-N 1 2 444.579 4.178 50 0 IIAALO COc1cc(OC)cc([C@H](NC(=O)c2csc(-c3ccccc3)n2)c2[nH+]ccn2C)c1 ZINC000032843504 556428752 /nfs/dbraw/zinc/42/87/52/556428752.db2.gz GUAZIDWZUHZTAR-FQEVSTJZSA-N 1 2 434.521 4.080 50 0 IIAALO C[N@@H+]1CCc2nc(NC(=O)c3ccc(SCc4cn5ccccc5n4)cc3)sc2C1 ZINC000027989206 556439404 /nfs/dbraw/zinc/43/94/04/556439404.db2.gz MUSMNLPAWUTVBI-UHFFFAOYSA-N 1 2 435.578 4.323 50 0 IIAALO C[N@H+]1CCc2nc(NC(=O)c3ccc(SCc4cn5ccccc5n4)cc3)sc2C1 ZINC000027989206 556439406 /nfs/dbraw/zinc/43/94/06/556439406.db2.gz MUSMNLPAWUTVBI-UHFFFAOYSA-N 1 2 435.578 4.323 50 0 IIAALO C[N@@H+]1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000013569873 556521594 /nfs/dbraw/zinc/52/15/94/556521594.db2.gz AQYLREOJKPSKBX-UTSGNWPNSA-N 1 2 435.886 4.250 50 0 IIAALO C[N@H+]1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000013569873 556521595 /nfs/dbraw/zinc/52/15/95/556521595.db2.gz AQYLREOJKPSKBX-UTSGNWPNSA-N 1 2 435.886 4.250 50 0 IIAALO CNC(=O)Nc1ccc(NC(=O)c2ccc(OCc3cn4cccc(C)c4[nH+]3)cc2)cc1 ZINC000032903326 556539267 /nfs/dbraw/zinc/53/92/67/556539267.db2.gz BZRUDEPOQRGHLH-UHFFFAOYSA-N 1 2 429.480 4.225 50 0 IIAALO O=C(Nc1ccc2c(c1)OCCCO2)[C@H](c1cccc(Br)c1)[NH+]1CCCC1 ZINC000072306891 556560539 /nfs/dbraw/zinc/56/05/39/556560539.db2.gz VEDGLBZRWURSAX-FQEVSTJZSA-N 1 2 431.330 4.386 50 0 IIAALO Fc1ccc(Oc2nc(N3CCOCC3)nc3c2C[N@H+](Cc2cccs2)CC3)c(F)c1 ZINC000034755580 556581912 /nfs/dbraw/zinc/58/19/12/556581912.db2.gz FWIXZJFAWRUOHL-UHFFFAOYSA-N 1 2 444.507 4.004 50 0 IIAALO Fc1ccc(Oc2nc(N3CCOCC3)nc3c2C[N@@H+](Cc2cccs2)CC3)c(F)c1 ZINC000034755580 556581916 /nfs/dbraw/zinc/58/19/16/556581916.db2.gz FWIXZJFAWRUOHL-UHFFFAOYSA-N 1 2 444.507 4.004 50 0 IIAALO Cc1nc(-c2ccsc2)sc1C(=O)N1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC000016103579 556583265 /nfs/dbraw/zinc/58/32/65/556583265.db2.gz IULPEJHDDGGCJF-UHFFFAOYSA-N 1 2 427.599 4.364 50 0 IIAALO FC(F)(F)c1cccc(-n2c(SCC[NH+]3CCOCC3)nnc2-c2cccs2)c1 ZINC000036646219 556599665 /nfs/dbraw/zinc/59/96/65/556599665.db2.gz PLQFLHWLBSNXRL-UHFFFAOYSA-N 1 2 440.516 4.439 50 0 IIAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)NC(C)(C)C)CC2)c1Cc1c(F)cccc1Cl ZINC000037399207 556602945 /nfs/dbraw/zinc/60/29/45/556602945.db2.gz ULKZHJDJOMYFJS-UHFFFAOYSA-N 1 2 447.986 4.361 50 0 IIAALO C[C@H](c1ccncn1)[N@H+](C)Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn21 ZINC000055052689 556732743 /nfs/dbraw/zinc/73/27/43/556732743.db2.gz HGCFZFWCUHTDNS-QGZVFWFLSA-N 1 2 440.979 4.377 50 0 IIAALO C[C@H](c1ccncn1)[N@@H+](C)Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn21 ZINC000055052689 556732744 /nfs/dbraw/zinc/73/27/44/556732744.db2.gz HGCFZFWCUHTDNS-QGZVFWFLSA-N 1 2 440.979 4.377 50 0 IIAALO O[C@H](CN1c2ccccc2Sc2ccccc21)C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000019372252 556748842 /nfs/dbraw/zinc/74/88/42/556748842.db2.gz PCQRDLBIHRUXQX-QFIPXVFZSA-N 1 2 431.605 4.468 50 0 IIAALO C[C@@H](NC(=O)C[N@@H+]1CCCC[C@@H]1c1nc2ccccc2s1)c1ccc2c(c1)OCCO2 ZINC000058161236 556765204 /nfs/dbraw/zinc/76/52/04/556765204.db2.gz ZTVHNYJQXSQFLL-VQIMIIECSA-N 1 2 437.565 4.472 50 0 IIAALO C[C@@H](NC(=O)C[N@H+]1CCCC[C@@H]1c1nc2ccccc2s1)c1ccc2c(c1)OCCO2 ZINC000058161236 556765206 /nfs/dbraw/zinc/76/52/06/556765206.db2.gz ZTVHNYJQXSQFLL-VQIMIIECSA-N 1 2 437.565 4.472 50 0 IIAALO CCOc1cccc2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc(F)cc3)nc21 ZINC000022997385 556839393 /nfs/dbraw/zinc/83/93/93/556839393.db2.gz IHNSFMCEFJOTNQ-UHFFFAOYSA-N 1 2 443.544 4.203 50 0 IIAALO C[C@@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)[N@H+](C)Cc1ccccc1Cl ZINC000011213170 556842723 /nfs/dbraw/zinc/84/27/23/556842723.db2.gz UGQQRRHLGFWKHX-AWEZNQCLSA-N 1 2 441.881 4.276 50 0 IIAALO C[C@@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)[N@@H+](C)Cc1ccccc1Cl ZINC000011213170 556842728 /nfs/dbraw/zinc/84/27/28/556842728.db2.gz UGQQRRHLGFWKHX-AWEZNQCLSA-N 1 2 441.881 4.276 50 0 IIAALO Cc1ccccc1CNC(=O)[C@H]1CCCN(c2[nH]c3ccc(Br)cc3[nH+]2)C1 ZINC000033071374 556851946 /nfs/dbraw/zinc/85/19/46/556851946.db2.gz BNTLSWVOCNLKJK-INIZCTEOSA-N 1 2 427.346 4.167 50 0 IIAALO Cc1[nH]c(-c2ccc(C)c(C)c2)cc1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000033139651 556874630 /nfs/dbraw/zinc/87/46/30/556874630.db2.gz NJNAWXGXDRNUML-UHFFFAOYSA-N 1 2 431.536 4.294 50 0 IIAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000019831479 556926906 /nfs/dbraw/zinc/92/69/06/556926906.db2.gz URWURDMAUGPJHY-UHFFFAOYSA-N 1 2 430.548 4.180 50 0 IIAALO O=C1CS[C@@]2(c3ccccc3N(C[NH+]3CCCCC3)C2=O)N1c1cccc(Cl)c1 ZINC000072422412 556977395 /nfs/dbraw/zinc/97/73/95/556977395.db2.gz FWMYPXYHLIGUFE-JOCHJYFZSA-N 1 2 427.957 4.063 50 0 IIAALO Cc1cc(=O)c(C(=O)Nc2c3ccccc3[nH+]c(C)c2C(C)C)nn1-c1ccccc1F ZINC000097104288 556987675 /nfs/dbraw/zinc/98/76/75/556987675.db2.gz PEJADLPBKMDJHV-UHFFFAOYSA-N 1 2 430.483 4.334 50 0 IIAALO C[C@@H](c1nnc(S[C@@H](Cc2ccccc2)C(N)=O)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000097114199 556989798 /nfs/dbraw/zinc/98/97/98/556989798.db2.gz FFYFFEXJCFQMGO-RXVVDRJESA-N 1 2 435.597 4.003 50 0 IIAALO COc1ccc(-c2nnc([C@H](C)[NH+]3CCN(c4ccc(C(F)(F)F)cn4)CC3)o2)cc1 ZINC000096905391 556995640 /nfs/dbraw/zinc/99/56/40/556995640.db2.gz FGMHNIOZDJADQW-AWEZNQCLSA-N 1 2 433.434 4.042 50 0 IIAALO CC[C@]1(C)Cc2c(sc3nc(SC(C)C)nc(NCC[NH+]4CCOCC4)c23)CO1 ZINC000020389367 557012397 /nfs/dbraw/zinc/01/23/97/557012397.db2.gz NJUAYBMLLSUSEJ-OAQYLSRUSA-N 1 2 436.647 4.177 50 0 IIAALO C[C@@H](c1ccc(-n2cncn2)cc1)[N@H+](C)Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000017305933 557052303 /nfs/dbraw/zinc/05/23/03/557052303.db2.gz LBXCMNHCYKDKLA-INIZCTEOSA-N 1 2 442.548 4.425 50 0 IIAALO C[C@@H](c1ccc(-n2cncn2)cc1)[N@@H+](C)Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000017305933 557052304 /nfs/dbraw/zinc/05/23/04/557052304.db2.gz LBXCMNHCYKDKLA-INIZCTEOSA-N 1 2 442.548 4.425 50 0 IIAALO Cc1cccc(C(=O)Nc2c3ccccc3[nH]c2C(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000033287843 557065210 /nfs/dbraw/zinc/06/52/10/557065210.db2.gz MMEMFEILAOJBRU-UHFFFAOYSA-N 1 2 439.519 4.086 50 0 IIAALO CCN(C(C)=O)c1nc(C[NH2+]Cc2cccc(C(=O)NCc3ccc(C)cc3)c2)cs1 ZINC000048326061 557066616 /nfs/dbraw/zinc/06/66/16/557066616.db2.gz IGDHBPQECJUDPC-UHFFFAOYSA-N 1 2 436.581 4.044 50 0 IIAALO C[C@@H](NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000023785653 557116146 /nfs/dbraw/zinc/11/61/46/557116146.db2.gz AFVFRFMEORRJES-MRXNPFEDSA-N 1 2 443.473 4.380 50 0 IIAALO O=C1C[C@H]([NH+]2CCN(c3ccc(Cl)cc3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1 ZINC000095483171 557157552 /nfs/dbraw/zinc/15/75/52/557157552.db2.gz QZFUVBQRVIYKQD-SFHVURJKSA-N 1 2 438.742 4.101 50 0 IIAALO COC(=O)c1cc(Cl)cc(Cl)c1NC(=O)C[NH2+][C@H](c1ccccc1)c1ccccn1 ZINC000025046431 557190713 /nfs/dbraw/zinc/19/07/13/557190713.db2.gz LUJWXSKWHCXHKI-HXUWFJFHSA-N 1 2 444.318 4.493 50 0 IIAALO FC(F)Sc1ccc(NC(=S)NC[C@@H](c2cccs2)[NH+]2CCOCC2)cc1 ZINC000025325903 557204180 /nfs/dbraw/zinc/20/41/80/557204180.db2.gz AWATUWFBXAEFTO-HNNXBMFYSA-N 1 2 429.583 4.423 50 0 IIAALO O=C(N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)C1(c2ccc(Cl)cc2)CCCC1 ZINC000025357962 557205881 /nfs/dbraw/zinc/20/58/81/557205881.db2.gz POCBQMBMBSJHMD-UHFFFAOYSA-N 1 2 426.944 4.225 50 0 IIAALO COCC[N@H+](Cc1nnc(-c2cccs2)o1)Cc1cc(=O)oc2cc(C)c(C)cc12 ZINC000025407515 557208730 /nfs/dbraw/zinc/20/87/30/557208730.db2.gz KYUSYPUQYKAZEQ-UHFFFAOYSA-N 1 2 425.510 4.170 50 0 IIAALO COCC[N@@H+](Cc1nnc(-c2cccs2)o1)Cc1cc(=O)oc2cc(C)c(C)cc12 ZINC000025407515 557208736 /nfs/dbraw/zinc/20/87/36/557208736.db2.gz KYUSYPUQYKAZEQ-UHFFFAOYSA-N 1 2 425.510 4.170 50 0 IIAALO COc1cc(C[N@H+](C)Cc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)ccc1OC(F)F ZINC000025461936 557211482 /nfs/dbraw/zinc/21/14/82/557211482.db2.gz QOKBPTFRVCCZHQ-LBPRGKRZSA-N 1 2 449.523 4.351 50 0 IIAALO COc1cc(C[N@@H+](C)Cc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)ccc1OC(F)F ZINC000025461936 557211483 /nfs/dbraw/zinc/21/14/83/557211483.db2.gz QOKBPTFRVCCZHQ-LBPRGKRZSA-N 1 2 449.523 4.351 50 0 IIAALO O=C1C=C([NH2+]Nc2nc3ccccc3s2)C(O)N1c1ccc(Oc2ccccc2)cc1 ZINC000100118381 557241444 /nfs/dbraw/zinc/24/14/44/557241444.db2.gz GAPDDLQHTCJWPW-LJQANCHMSA-N 1 2 430.489 4.337 50 0 IIAALO O=C(CN1CCc2sccc2[C@@H]1c1ccccc1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000014068166 557296688 /nfs/dbraw/zinc/29/66/88/557296688.db2.gz IKTVBJKULBEQJP-SANMLTNESA-N 1 2 447.604 4.167 50 0 IIAALO COC(=O)c1ccc(C(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(F)cc3)CC2)cc1 ZINC000023332206 557344526 /nfs/dbraw/zinc/34/45/26/557344526.db2.gz KJDKXORNRHNILV-DEOSSOPVSA-N 1 2 432.495 4.160 50 0 IIAALO O=C(NCCC[NH+]1CCOCC1)c1ccc(-c2cc(-c3cccc4ccccc43)n[nH]2)cc1 ZINC000023447617 557359598 /nfs/dbraw/zinc/35/95/98/557359598.db2.gz ZOPBYTIJWXTEBF-UHFFFAOYSA-N 1 2 440.547 4.349 50 0 IIAALO C[C@@H](Sc1[nH+]cnc2c1cnn2C)c1nc(=O)c2c(-c3cccs3)csc2[nH]1 ZINC000011682011 557366114 /nfs/dbraw/zinc/36/61/14/557366114.db2.gz WJVXPGXXRUBDOT-SECBINFHSA-N 1 2 426.552 4.243 50 0 IIAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)NC(C)C)CC2)c1Cc1ccccc1F ZINC000096316760 557451691 /nfs/dbraw/zinc/45/16/91/557451691.db2.gz JWLBVASAERNSQS-UHFFFAOYSA-N 1 2 427.568 4.132 50 0 IIAALO CC[C@@H](C)[C@H]1[NH2+]C2(CCN(C(=S)Nc3ccc(OC)cc3)CC2)N(C[C@@H](C)CC)C1=O ZINC000104949805 557467403 /nfs/dbraw/zinc/46/74/03/557467403.db2.gz JYEWJBAJIULCDQ-WAOWUJCRSA-N 1 2 446.661 4.077 50 0 IIAALO C[C@H](Oc1ccc(Br)cc1)C(=O)N1CCC[C@@H](c2[nH+]cc3n2CCCC3)C1 ZINC000225711229 557767398 /nfs/dbraw/zinc/76/73/98/557767398.db2.gz YGFRAVYEDXRKIC-JKSUJKDBSA-N 1 2 432.362 4.155 50 0 IIAALO O=C(COc1ccc(Br)cc1)NC[C@@H](c1ccc(F)cc1F)[NH+]1CCCC1 ZINC000227155910 557812641 /nfs/dbraw/zinc/81/26/41/557812641.db2.gz RNUJXLSPZIJICM-IBGZPJMESA-N 1 2 439.300 4.059 50 0 IIAALO Cc1cc(C)c(NC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2c2[nH+]ccn2C)c(C)c1 ZINC000241515716 557846682 /nfs/dbraw/zinc/84/66/82/557846682.db2.gz OHKVTKVWSIDIIO-GOSISDBHSA-N 1 2 427.549 4.171 50 0 IIAALO O=C(c1ccc2c(c1)OCCO2)N(CCCn1cc[nH+]c1)c1nc2c(cccc2F)s1 ZINC000010337717 562978600 /nfs/dbraw/zinc/97/86/00/562978600.db2.gz ZOIQCLKYIWJSBV-UHFFFAOYSA-N 1 2 438.484 4.140 50 0 IIAALO Cc1cccc(C[N@@H+]2CCN(Cc3ccc(-c4ccccc4Cl)o3)C[C@@H]2CCO)n1 ZINC000023373443 568613589 /nfs/dbraw/zinc/61/35/89/568613589.db2.gz PXTTTZWVOFBNBM-FQEVSTJZSA-N 1 2 425.960 4.372 50 0 IIAALO Cc1cccc(C[N@H+]2CCN(Cc3ccc(-c4ccccc4Cl)o3)C[C@@H]2CCO)n1 ZINC000023373443 568613590 /nfs/dbraw/zinc/61/35/90/568613590.db2.gz PXTTTZWVOFBNBM-FQEVSTJZSA-N 1 2 425.960 4.372 50 0 IIAALO CCOC(=O)C1=C(C[NH+]2CCC(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000051318465 568622616 /nfs/dbraw/zinc/62/26/16/568622616.db2.gz LADIFIXQDWKEHP-VWLOTQADSA-N 1 2 447.579 4.121 50 0 IIAALO O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000052537457 568658867 /nfs/dbraw/zinc/65/88/67/568658867.db2.gz LXJAZFZFNUSXLV-UHFFFAOYSA-N 1 2 431.380 4.485 50 0 IIAALO COC(=O)c1sc2nc(C[N@H+](C)Cc3ccno3)ccc2c1NC(=O)C1CCCCC1 ZINC000299759139 568755653 /nfs/dbraw/zinc/75/56/53/568755653.db2.gz PBEONDWKJOHILD-UHFFFAOYSA-N 1 2 442.541 4.222 50 0 IIAALO COC(=O)c1sc2nc(C[N@@H+](C)Cc3ccno3)ccc2c1NC(=O)C1CCCCC1 ZINC000299759139 568755655 /nfs/dbraw/zinc/75/56/55/568755655.db2.gz PBEONDWKJOHILD-UHFFFAOYSA-N 1 2 442.541 4.222 50 0 IIAALO Cc1ccc(S(C)(=O)=O)cc1NC(=O)C[N@@H+]1CCC[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000084185744 568795835 /nfs/dbraw/zinc/79/58/35/568795835.db2.gz CXHYKRFPCZOXEJ-QFIPXVFZSA-N 1 2 428.598 4.472 50 0 IIAALO Cc1ccc(S(C)(=O)=O)cc1NC(=O)C[N@H+]1CCC[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000084185744 568795836 /nfs/dbraw/zinc/79/58/36/568795836.db2.gz CXHYKRFPCZOXEJ-QFIPXVFZSA-N 1 2 428.598 4.472 50 0 IIAALO CC(=O)c1ccc(S(=O)(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3C)cc2)cc1 ZINC000015870678 568852228 /nfs/dbraw/zinc/85/22/28/568852228.db2.gz BRPVIKFYYIGZJQ-UHFFFAOYSA-N 1 2 433.533 4.362 50 0 IIAALO Cc1cccc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000015882017 568856280 /nfs/dbraw/zinc/85/62/80/568856280.db2.gz HTMDKTISOJPFOD-XMMPIXPASA-N 1 2 443.547 4.017 50 0 IIAALO COc1ccc(C2=NN(C(=O)C[N@@H+]3CCC[C@@H](C(F)(F)F)C3)[C@@H](c3ccco3)C2)cc1 ZINC000023992408 568879572 /nfs/dbraw/zinc/87/95/72/568879572.db2.gz GKMAPZZLSYXNRP-VQIMIIECSA-N 1 2 435.446 4.240 50 0 IIAALO COc1ccc(C2=NN(C(=O)C[N@H+]3CCC[C@@H](C(F)(F)F)C3)[C@@H](c3ccco3)C2)cc1 ZINC000023992408 568879575 /nfs/dbraw/zinc/87/95/75/568879575.db2.gz GKMAPZZLSYXNRP-VQIMIIECSA-N 1 2 435.446 4.240 50 0 IIAALO C[C@@H](C(=O)Nc1ccccc1-c1cn2c([nH+]1)CCCC2)n1nc(-c2cccs2)ccc1=O ZINC000575619073 568882689 /nfs/dbraw/zinc/88/26/89/568882689.db2.gz GGRRTQDVIRIQPG-INIZCTEOSA-N 1 2 445.548 4.371 50 0 IIAALO C[C@H](C(=O)Nc1ccccc1-c1cn2c([nH+]1)CCCC2)n1nc(-c2cccs2)ccc1=O ZINC000575619082 568882751 /nfs/dbraw/zinc/88/27/51/568882751.db2.gz GGRRTQDVIRIQPG-MRXNPFEDSA-N 1 2 445.548 4.371 50 0 IIAALO COc1cc2c(cc1OC)C[N@H+](Cc1nc(-c3cccc(Br)c3)no1)CC2 ZINC000012979751 568892112 /nfs/dbraw/zinc/89/21/12/568892112.db2.gz LRBRXQYHAPXPQW-UHFFFAOYSA-N 1 2 430.302 4.075 50 0 IIAALO COc1cc2c(cc1OC)C[N@@H+](Cc1nc(-c3cccc(Br)c3)no1)CC2 ZINC000012979751 568892114 /nfs/dbraw/zinc/89/21/14/568892114.db2.gz LRBRXQYHAPXPQW-UHFFFAOYSA-N 1 2 430.302 4.075 50 0 IIAALO Cc1ccc(C)c(CN(Cc2nc(C(=O)N3CC[NH+](C)CC3)co2)[C@H](C)c2ccccc2)c1 ZINC000036073443 568945905 /nfs/dbraw/zinc/94/59/05/568945905.db2.gz RKLFQPMHZRKWSP-JOCHJYFZSA-N 1 2 446.595 4.442 50 0 IIAALO Cc1ccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc1 ZINC000036311049 568996858 /nfs/dbraw/zinc/99/68/58/568996858.db2.gz MQNJMSXZAPDKMA-QHCPKHFHSA-N 1 2 438.547 4.481 50 0 IIAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccc(C)cc2)CC1 ZINC000036345561 569080715 /nfs/dbraw/zinc/08/07/15/569080715.db2.gz HBYRZDGRWZUZCD-VWLOTQADSA-N 1 2 447.579 4.256 50 0 IIAALO Cc1ccccc1C(=O)N[C@@H](C(=O)Nc1nc(C[N@@H+]2CCC[C@H](C)C2)cs1)C(C)C ZINC000036387102 569093127 /nfs/dbraw/zinc/09/31/27/569093127.db2.gz RJCJSUBLWUVZNM-OXJNMPFZSA-N 1 2 428.602 4.077 50 0 IIAALO Cc1ccccc1C(=O)N[C@@H](C(=O)Nc1nc(C[N@H+]2CCC[C@H](C)C2)cs1)C(C)C ZINC000036387102 569093129 /nfs/dbraw/zinc/09/31/29/569093129.db2.gz RJCJSUBLWUVZNM-OXJNMPFZSA-N 1 2 428.602 4.077 50 0 IIAALO C[C@H](NC(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1)c1ccc2c(c1)OCO2 ZINC000036442659 569111247 /nfs/dbraw/zinc/11/12/47/569111247.db2.gz FTNRBMRHLAZWAY-RCDICMHDSA-N 1 2 426.563 4.363 50 0 IIAALO C[C@H](NC(=O)C[N@H+]1CCc2sccc2[C@@H]1c1cccs1)c1ccc2c(c1)OCO2 ZINC000036442659 569111248 /nfs/dbraw/zinc/11/12/48/569111248.db2.gz FTNRBMRHLAZWAY-RCDICMHDSA-N 1 2 426.563 4.363 50 0 IIAALO COc1ccc(CNC(=O)c2ccc(-c3ccc(N4CCSCC4)[nH+]c3)cc2)c(OC)c1 ZINC000065178327 569114357 /nfs/dbraw/zinc/11/43/57/569114357.db2.gz YOGHYXUVWDNOOW-UHFFFAOYSA-N 1 2 449.576 4.249 50 0 IIAALO COc1cccc(C(=O)N2CCC[C@]3(C2)Nc2ccccc2NC3=[NH+]C2CCCC2)c1OC ZINC000065259966 569124780 /nfs/dbraw/zinc/12/47/80/569124780.db2.gz VWQGMVHERCGQKA-AREMUKBSSA-N 1 2 448.567 4.367 50 0 IIAALO CC(C)(C)[NH+]=C1Nc2ccccc2N[C@]12CCCN(C(=O)Nc1ccc3c(c1)OCCO3)C2 ZINC000065260143 569125011 /nfs/dbraw/zinc/12/50/11/569125011.db2.gz HAESGJFCCPZSGE-VWLOTQADSA-N 1 2 449.555 4.368 50 0 IIAALO O=C(COc1ccc(F)cc1)N1CCC[C@@]2(C1)Nc1ccccc1NC2=[NH+]C1CCCC1 ZINC000065259973 569125013 /nfs/dbraw/zinc/12/50/13/569125013.db2.gz ILGZQXIJNGUVGN-VWLOTQADSA-N 1 2 436.531 4.254 50 0 IIAALO Fc1ccc(CN2CCCC[C@@H]2c2nc(-c3cccc(C[NH+]4CCOCC4)c3)no2)cc1 ZINC000170606759 569144592 /nfs/dbraw/zinc/14/45/92/569144592.db2.gz LQOJOANRKZWOTH-HSZRJFAPSA-N 1 2 436.531 4.435 50 0 IIAALO Cc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000017040935 569171511 /nfs/dbraw/zinc/17/15/11/569171511.db2.gz QTHJVNWOPWCIOT-DEOSSOPVSA-N 1 2 443.547 4.017 50 0 IIAALO Cc1nc2ccccc2c(C)c1CC(=O)NC1CC[NH+](Cc2nc3ccccc3[nH]2)CC1 ZINC000170636108 569177717 /nfs/dbraw/zinc/17/77/17/569177717.db2.gz BZVIPGRZHDYUIG-UHFFFAOYSA-N 1 2 427.552 4.051 50 0 IIAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1Cc1cccc(C)c1 ZINC000037399031 569194171 /nfs/dbraw/zinc/19/41/71/569194171.db2.gz FOKPHPODTMXCJH-UHFFFAOYSA-N 1 2 432.543 4.348 50 0 IIAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1c(F)cccc1Cl ZINC000037399377 569194422 /nfs/dbraw/zinc/19/44/22/569194422.db2.gz UZCPXJKPEVMSEX-UHFFFAOYSA-N 1 2 432.971 4.425 50 0 IIAALO Cc1[nH+]ccn1-c1c(Cl)cccc1NS(=O)(=O)c1cnc(-c2ccccc2)nc1 ZINC000328593992 569317435 /nfs/dbraw/zinc/31/74/35/569317435.db2.gz GQCCRRJSMOCTRK-UHFFFAOYSA-N 1 2 425.901 4.092 50 0 IIAALO CC(C)c1c(NC(=O)Cn2c3ccccc3[nH+]c2C2CC2)c(=O)n(-c2ccccc2)n1C ZINC000078737045 569318735 /nfs/dbraw/zinc/31/87/35/569318735.db2.gz NOSTXNGGLOOJDX-UHFFFAOYSA-N 1 2 429.524 4.165 50 0 IIAALO C[C@@H](C[NH+]1CCOCC1)N(Cc1ccccc1)C(=O)Nc1nnc(CC2CCCC2)s1 ZINC000078751555 569318898 /nfs/dbraw/zinc/31/88/98/569318898.db2.gz JCHAYTQHUNUSPJ-SFHVURJKSA-N 1 2 443.617 4.026 50 0 IIAALO COc1ccc(OC)c([C@H](c2c(O)[nH]c(=S)[nH]c2=O)[N@H+](Cc2ccccc2)C(C)C)c1 ZINC000020156080 569353785 /nfs/dbraw/zinc/35/37/85/569353785.db2.gz KKHHRKMRHNLQAP-HXUWFJFHSA-N 1 2 441.553 4.155 50 0 IIAALO COc1ccc(OC)c([C@H](c2c(O)[nH]c(=S)[nH]c2=O)[N@@H+](Cc2ccccc2)C(C)C)c1 ZINC000020156080 569353786 /nfs/dbraw/zinc/35/37/86/569353786.db2.gz KKHHRKMRHNLQAP-HXUWFJFHSA-N 1 2 441.553 4.155 50 0 IIAALO O=c1[nH]c(CSc2nnc(C[NH+]3CCCCC3)n2Cc2ccccc2)cc2ccccc21 ZINC000095945754 569375857 /nfs/dbraw/zinc/37/58/57/569375857.db2.gz IVTSWLHIWAXAFN-UHFFFAOYSA-N 1 2 445.592 4.446 50 0 IIAALO CC(=O)c1cccc(NC(=O)C2CCN(c3cc(-n4ccc5ccccc54)nc[nH+]3)CC2)c1 ZINC000096124034 569385424 /nfs/dbraw/zinc/38/54/24/569385424.db2.gz DKYJXKSNVWRCLH-UHFFFAOYSA-N 1 2 439.519 4.478 50 0 IIAALO COc1ccc(C(=O)NCCn2c(CCc3ccccc3)[nH+]c3ccccc32)cc1OC ZINC000096320566 569394053 /nfs/dbraw/zinc/39/40/53/569394053.db2.gz RBSMXFZYIDRLID-UHFFFAOYSA-N 1 2 429.520 4.269 50 0 IIAALO COc1ccc(C[N@@H+]2CCCN(C(=O)c3ccccc3C(=O)c3ccccc3)CC2)cc1 ZINC000027915200 569403570 /nfs/dbraw/zinc/40/35/70/569403570.db2.gz NYYGIOBFMPYWRF-UHFFFAOYSA-N 1 2 428.532 4.274 50 0 IIAALO COc1ccc(C[N@H+]2CCCN(C(=O)c3ccccc3C(=O)c3ccccc3)CC2)cc1 ZINC000027915200 569403571 /nfs/dbraw/zinc/40/35/71/569403571.db2.gz NYYGIOBFMPYWRF-UHFFFAOYSA-N 1 2 428.532 4.274 50 0 IIAALO O=C(CSC(=S)N1CC[NH+](Cc2ccccc2)CC1)Nc1cccc2ncccc21 ZINC000215672093 569411326 /nfs/dbraw/zinc/41/13/26/569411326.db2.gz RYMCOZUVBFDCEQ-UHFFFAOYSA-N 1 2 436.606 4.009 50 0 IIAALO CCCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](CC)[NH+](C)C ZINC000002663351 569416339 /nfs/dbraw/zinc/41/63/39/569416339.db2.gz AXXRNMMNMHIYJR-INIZCTEOSA-N 1 2 440.013 4.484 50 0 IIAALO COc1cccc([C@H](NC(=O)COc2ccc(Nc3ccccc3)cc2)c2[nH+]ccn2C)c1 ZINC000029090378 569426663 /nfs/dbraw/zinc/42/66/63/569426663.db2.gz MAXMBOUBQMTLDV-VWLOTQADSA-N 1 2 442.519 4.457 50 0 IIAALO COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)[NH+]1CCN(c2ccc(O)cc2)CC1 ZINC000057296987 569430647 /nfs/dbraw/zinc/43/06/47/569430647.db2.gz FSMNEFKMJXIHJS-VWLOTQADSA-N 1 2 431.536 4.211 50 0 IIAALO Cc1ccc(Sc2ncccc2C(=O)NCc2ccc[nH+]c2N2CCOCC2)cc1C ZINC000030310252 569441626 /nfs/dbraw/zinc/44/16/26/569441626.db2.gz XPJYQCJPCPYFGB-UHFFFAOYSA-N 1 2 434.565 4.011 50 0 IIAALO COc1ccc([C@@H](c2nnnn2C(C)(C)C)[NH+]2CCC(c3ccccc3)CC2)cc1OC ZINC000008694230 569470016 /nfs/dbraw/zinc/47/00/16/569470016.db2.gz UPGSDCKPZIEJFC-QHCPKHFHSA-N 1 2 435.572 4.414 50 0 IIAALO O=S(=O)(c1nc(-c2ccco2)oc1NCCCn1cc[nH+]c1)c1ccc(Cl)cc1 ZINC000008844622 569478638 /nfs/dbraw/zinc/47/86/38/569478638.db2.gz NBWMIZXZEAVNQH-UHFFFAOYSA-N 1 2 432.889 4.120 50 0 IIAALO COc1cc(OC)cc([C@H](NC(=O)COc2cccc(C(C)(C)C)c2)c2[nH+]ccn2C)c1 ZINC000040058982 569484744 /nfs/dbraw/zinc/48/47/44/569484744.db2.gz QMXCOCMNHSHNEF-QHCPKHFHSA-N 1 2 437.540 4.019 50 0 IIAALO Cc1cc(-c2ccc(C(C)C)c(S(=O)(=O)NCC[N@@H+]3CCc4ccccc4C3)c2)on1 ZINC000009269229 569517597 /nfs/dbraw/zinc/51/75/97/569517597.db2.gz UOSSJILHGQZQML-UHFFFAOYSA-N 1 2 439.581 4.110 50 0 IIAALO Cc1cc(-c2ccc(C(C)C)c(S(=O)(=O)NCC[N@H+]3CCc4ccccc4C3)c2)on1 ZINC000009269229 569517598 /nfs/dbraw/zinc/51/75/98/569517598.db2.gz UOSSJILHGQZQML-UHFFFAOYSA-N 1 2 439.581 4.110 50 0 IIAALO Cn1ncc2c1nc[nH+]c2N1CCC([C@@H]2CCCCCN2C(=O)Nc2ccccc2)CC1 ZINC000069892859 569522963 /nfs/dbraw/zinc/52/29/63/569522963.db2.gz FUAJLWWFWBLNBB-NRFANRHFSA-N 1 2 433.560 4.056 50 0 IIAALO O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000009348808 569524577 /nfs/dbraw/zinc/52/45/77/569524577.db2.gz QFBLJROSCCMYSS-ODAXIHTASA-N 1 2 440.524 4.142 50 0 IIAALO O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000009348808 569524578 /nfs/dbraw/zinc/52/45/78/569524578.db2.gz QFBLJROSCCMYSS-ODAXIHTASA-N 1 2 440.524 4.142 50 0 IIAALO C[N@H+](CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)Cc1cnn(-c2ccccc2)c1 ZINC000009535401 569545543 /nfs/dbraw/zinc/54/55/43/569545543.db2.gz NSZQTEFCVFOPJI-UHFFFAOYSA-N 1 2 439.519 4.195 50 0 IIAALO C[N@@H+](CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)Cc1cnn(-c2ccccc2)c1 ZINC000009535401 569545544 /nfs/dbraw/zinc/54/55/44/569545544.db2.gz NSZQTEFCVFOPJI-UHFFFAOYSA-N 1 2 439.519 4.195 50 0 IIAALO CCNc1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3cc(C)ccc3OC)cc2)n1 ZINC000009572451 569547693 /nfs/dbraw/zinc/54/76/93/569547693.db2.gz ULRXINPGGGPJMD-UHFFFAOYSA-N 1 2 427.530 4.078 50 0 IIAALO C[N@H+](CC(=O)Nc1ccc2c(c1)OCO2)Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000009664814 569557454 /nfs/dbraw/zinc/55/74/54/569557454.db2.gz DUCVPFPRGPLWHA-UHFFFAOYSA-N 1 2 440.503 4.339 50 0 IIAALO C[N@@H+](CC(=O)Nc1ccc2c(c1)OCO2)Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000009664814 569557455 /nfs/dbraw/zinc/55/74/55/569557455.db2.gz DUCVPFPRGPLWHA-UHFFFAOYSA-N 1 2 440.503 4.339 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)COc1ccc(C(=O)c2ccccc2)cc1)c1ccc(F)cc1 ZINC000009863445 569572039 /nfs/dbraw/zinc/57/20/39/569572039.db2.gz XCIZXPAKDVGSQU-DEOSSOPVSA-N 1 2 443.478 4.075 50 0 IIAALO COc1ccc(-c2cs/c(=N\c3ccccc3)n2CCC[NH+]2CCOCC2)cc1OC ZINC000010187256 569578572 /nfs/dbraw/zinc/57/85/72/569578572.db2.gz VEOUXUUERBTKPI-IZHYLOQSSA-N 1 2 439.581 4.189 50 0 IIAALO CCOc1ccc([C@H](CC(=O)NCC[NH+]2CCOCC2)c2c[nH]c3c2cccc3CC)cc1 ZINC000096275920 193951966 /nfs/dbraw/zinc/95/19/66/193951966.db2.gz FEKVYQQOUPXHSG-DEOSSOPVSA-N 1 2 449.595 4.099 50 0 IIAALO O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009385467 132314757 /nfs/dbraw/zinc/31/47/57/132314757.db2.gz GTLHAJQAJIAAMI-CCEZHUSRSA-N 1 2 435.531 4.296 50 0 IIAALO CC(=O)N1C[C@H](C(=O)Nc2ccc3c(c2)[nH+]c(C)n3-c2ccccc2)Oc2ccccc21 ZINC000009715324 132327248 /nfs/dbraw/zinc/32/72/48/132327248.db2.gz BSZYGXRBAGFSMG-XMMPIXPASA-N 1 2 426.476 4.087 50 0 IIAALO CC(=O)c1ccc(N2CC[NH+](C[C@@H](O)COc3ccc(Oc4ccccc4)cc3)CC2)cc1 ZINC000012760654 518351028 /nfs/dbraw/zinc/35/10/28/518351028.db2.gz NKHBVFIOTJDKBE-XMMPIXPASA-N 1 2 446.547 4.243 50 0 IIAALO CCNC(=O)c1cccc(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccs2)c1 ZINC000012919856 519899572 /nfs/dbraw/zinc/89/95/72/519899572.db2.gz NTEQXMUBQYGJFM-NRFANRHFSA-N 1 2 425.579 4.146 50 0 IIAALO CCNC(=O)c1cccc(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccs2)c1 ZINC000012919856 519899575 /nfs/dbraw/zinc/89/95/75/519899575.db2.gz NTEQXMUBQYGJFM-NRFANRHFSA-N 1 2 425.579 4.146 50 0 IIAALO CCOc1ccc(C(=O)NC[C@H](c2cccc3ccccc32)[NH+]2CCOCC2)cc1OCC ZINC000023106437 520910530 /nfs/dbraw/zinc/91/05/30/520910530.db2.gz DRZOPZXSZCGKOU-XMMPIXPASA-N 1 2 448.563 4.441 50 0 IIAALO CCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(C(=O)c2cccc(-c3[nH]cc[nH+]3)c2)C1 ZINC000012430160 521183356 /nfs/dbraw/zinc/18/33/56/521183356.db2.gz ZKKUGDRKPMMJGL-RUZDIDTESA-N 1 2 435.499 4.244 50 0 IIAALO CCCCn1c2ccccc2[nH+]c1N1CCC[C@@H](C(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000034910068 521375163 /nfs/dbraw/zinc/37/51/63/521375163.db2.gz WSRBBPAVKBBZSD-LJQANCHMSA-N 1 2 434.540 4.098 50 0 IIAALO CCn1c(SCC(=O)OCc2cn3cc(C)ccc3[nH+]2)nnc1-c1ccc(Cl)cc1 ZINC000012547316 523232127 /nfs/dbraw/zinc/23/21/27/523232127.db2.gz UKWKZCXOIOJWPH-UHFFFAOYSA-N 1 2 441.944 4.410 50 0 IIAALO CCc1cc(N2CCCC2)nc(SCc2ccc(C(=O)NCCc3ccccn3)cc2)[nH+]1 ZINC000036028304 523792488 /nfs/dbraw/zinc/79/24/88/523792488.db2.gz NCJFYCVHPHYFFF-UHFFFAOYSA-N 1 2 447.608 4.299 50 0 IIAALO COc1ccc(C)c2sc(N(CCC[NH+]3CCOCC3)C(=O)c3cccc(C)c3)nc21 ZINC000020590220 523798441 /nfs/dbraw/zinc/79/84/41/523798441.db2.gz AUGTVHRVQQTSAH-UHFFFAOYSA-N 1 2 439.581 4.291 50 0 IIAALO COc1ccc(C)cc1C[NH+]1CCN(C(=O)c2cc(C3CC3)nn2-c2ccccc2)CC1 ZINC000012599077 523810318 /nfs/dbraw/zinc/81/03/18/523810318.db2.gz OYFKSMJVDWSRKX-UHFFFAOYSA-N 1 2 430.552 4.025 50 0 IIAALO COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1cccs1)[N@@H+]1CCc2ccccc2C1 ZINC000022907994 523849761 /nfs/dbraw/zinc/84/97/61/523849761.db2.gz FSIFFCWFHQVUIW-HXUWFJFHSA-N 1 2 442.606 4.143 50 0 IIAALO COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1cccs1)[N@H+]1CCc2ccccc2C1 ZINC000022907994 523849769 /nfs/dbraw/zinc/84/97/69/523849769.db2.gz FSIFFCWFHQVUIW-HXUWFJFHSA-N 1 2 442.606 4.143 50 0 IIAALO COC(=O)[C@H](C)[N@H+](CCC(C)C)CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1 ZINC000035844977 523877817 /nfs/dbraw/zinc/87/78/17/523877817.db2.gz CKDADGTWHOBZQN-NRFANRHFSA-N 1 2 428.573 4.069 50 0 IIAALO COC(=O)[C@H](C)[N@@H+](CCC(C)C)CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1 ZINC000035844977 523877824 /nfs/dbraw/zinc/87/78/24/523877824.db2.gz CKDADGTWHOBZQN-NRFANRHFSA-N 1 2 428.573 4.069 50 0 IIAALO COc1cccc([C@@H](NC(=O)COc2ccccc2Cc2ccccc2)c2[nH+]ccn2C)c1 ZINC000012520396 524098036 /nfs/dbraw/zinc/09/80/36/524098036.db2.gz IRZHKWCVCNQXNR-AREMUKBSSA-N 1 2 441.531 4.304 50 0 IIAALO C[C@H]1CCC[N@H+](Cc2csc(NC(=O)c3ccc(I)cc3)n2)C1 ZINC000012793516 524099268 /nfs/dbraw/zinc/09/92/68/524099268.db2.gz WIDIBSDSLVFGLI-LBPRGKRZSA-N 1 2 441.338 4.232 50 0 IIAALO C[C@H]1CCC[N@@H+](Cc2csc(NC(=O)c3ccc(I)cc3)n2)C1 ZINC000012793516 524099283 /nfs/dbraw/zinc/09/92/83/524099283.db2.gz WIDIBSDSLVFGLI-LBPRGKRZSA-N 1 2 441.338 4.232 50 0 IIAALO COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)C[N@H+](C)Cc2cccnc2)c1 ZINC000012201898 524136363 /nfs/dbraw/zinc/13/63/63/524136363.db2.gz SDONTLGGPJNHBJ-HHHXNRCGSA-N 1 2 440.547 4.178 50 0 IIAALO COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)C[N@@H+](C)Cc2cccnc2)c1 ZINC000012201898 524136374 /nfs/dbraw/zinc/13/63/74/524136374.db2.gz SDONTLGGPJNHBJ-HHHXNRCGSA-N 1 2 440.547 4.178 50 0 IIAALO COc1ccc(NC(=O)C2CCN(c3cc(C)c4cc(NC(C)=O)ccc4[nH+]3)CC2)cc1 ZINC000021704221 524472876 /nfs/dbraw/zinc/47/28/76/524472876.db2.gz JCWZSBNDUHKYAB-UHFFFAOYSA-N 1 2 432.524 4.365 50 0 IIAALO Cc1cccc2c(=O)[nH]c(CSc3nnc(C[NH+]4CCCCC4)n3-c3ccccc3)nc12 ZINC000012522093 524924288 /nfs/dbraw/zinc/92/42/88/524924288.db2.gz ISJXIBWQYFUJGI-UHFFFAOYSA-N 1 2 446.580 4.090 50 0 IIAALO Cc1ccccc1-n1c(SCC[NH+]2CCOCC2)nc2sc3c(c2c1=O)CCCC3 ZINC000012814249 525027758 /nfs/dbraw/zinc/02/77/58/525027758.db2.gz JXPRMCKXWZCUSZ-UHFFFAOYSA-N 1 2 441.622 4.059 50 0 IIAALO Cc1ccccc1-n1cc(C[N@@H+](C)Cc2c(C(=O)N3CCCCC3)nc3sccn23)cn1 ZINC000012444637 525032296 /nfs/dbraw/zinc/03/22/96/525032296.db2.gz ROEYMFZSSXWSIH-UHFFFAOYSA-N 1 2 448.596 4.148 50 0 IIAALO Cc1ccccc1-n1cc(C[N@H+](C)Cc2c(C(=O)N3CCCCC3)nc3sccn23)cn1 ZINC000012444637 525032308 /nfs/dbraw/zinc/03/23/08/525032308.db2.gz ROEYMFZSSXWSIH-UHFFFAOYSA-N 1 2 448.596 4.148 50 0 IIAALO Cc1ccc(NC(=O)[C@@H](C)[N@@H+]2CCC[C@@H](C(=O)Nc3ccccc3)C2)c(Br)c1 ZINC000012902988 525191457 /nfs/dbraw/zinc/19/14/57/525191457.db2.gz BDXNAXTYWXAXRA-IAGOWNOFSA-N 1 2 444.373 4.435 50 0 IIAALO Cc1ccc(NC(=O)[C@@H](C)[N@H+]2CCC[C@@H](C(=O)Nc3ccccc3)C2)c(Br)c1 ZINC000012902988 525191468 /nfs/dbraw/zinc/19/14/68/525191468.db2.gz BDXNAXTYWXAXRA-IAGOWNOFSA-N 1 2 444.373 4.435 50 0 IIAALO COc1ccc2c(c1)CC[C@H]1[C@@H]3CC[C@H](OC(=O)CC[NH+]4CCOCC4)[C@@]3(C)CC[C@H]21 ZINC000035361359 525532980 /nfs/dbraw/zinc/53/29/80/525532980.db2.gz UXZOQOXHDQJUIB-XRKIENNPSA-N 1 2 427.585 4.185 50 0 biogenic IIAALO COc1cccc(-c2nc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)cs2)c1OC ZINC000012848604 525719691 /nfs/dbraw/zinc/71/96/91/525719691.db2.gz OYLHXSKTVLWREI-JXMROGBWSA-N 1 2 449.576 4.299 50 0 IIAALO C[C@H](c1nnc(SCC(=O)N(C)C2CCCCC2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000022620695 526188221 /nfs/dbraw/zinc/18/82/21/526188221.db2.gz LKSBIJUHUWAQMC-OAHLLOKOSA-N 1 2 436.025 4.427 50 0 IIAALO Cc1nn2c(ncc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2C)c1-c1ccc(F)cc1 ZINC000021914291 526312436 /nfs/dbraw/zinc/31/24/36/526312436.db2.gz RJEJINVGLWWDHO-UHFFFAOYSA-N 1 2 443.526 4.110 50 0 IIAALO Fc1ccc(N2CC[NH+](Cc3cccn3-c3nnc(N4CCCCCC4)s3)CC2)cc1 ZINC000020576822 526352755 /nfs/dbraw/zinc/35/27/55/526352755.db2.gz CWLLQGSCIYEQLI-UHFFFAOYSA-N 1 2 440.592 4.171 50 0 IIAALO O=C(NCCc1ccccc1)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106598 526422133 /nfs/dbraw/zinc/42/21/33/526422133.db2.gz UKTFBKPNYVJKPH-UHFFFAOYSA-N 1 2 439.563 4.159 50 0 IIAALO O=C(CC[NH+]1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1ccccc1F ZINC000012891350 526487935 /nfs/dbraw/zinc/48/79/35/526487935.db2.gz FQSCODBATZCSQF-UHFFFAOYSA-N 1 2 430.833 4.044 50 0 IIAALO O=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1 ZINC000022851289 526579294 /nfs/dbraw/zinc/57/92/94/526579294.db2.gz KRHNMBVOJFLLIZ-HSZRJFAPSA-N 1 2 444.535 4.100 50 0 IIAALO O=C(CCc1ccc(-c2ccccc2F)o1)NC[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000012736988 526584248 /nfs/dbraw/zinc/58/42/48/526584248.db2.gz BWSGZYATVNNPGN-FQEVSTJZSA-N 1 2 428.529 4.270 50 0 IIAALO O=C(NC[C@H]1CCC[N@H+](Cc2cnc(-c3ccccc3)s2)C1)c1n[nH]c2ccccc21 ZINC000012443433 526595184 /nfs/dbraw/zinc/59/51/84/526595184.db2.gz YQDBZWUURZJLCN-QGZVFWFLSA-N 1 2 431.565 4.328 50 0 IIAALO O=C(NC[C@H]1CCC[N@@H+](Cc2cnc(-c3ccccc3)s2)C1)c1n[nH]c2ccccc21 ZINC000012443433 526595189 /nfs/dbraw/zinc/59/51/89/526595189.db2.gz YQDBZWUURZJLCN-QGZVFWFLSA-N 1 2 431.565 4.328 50 0 IIAALO O=C(C[N@H+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1)NCc1ccc(F)c(Cl)c1 ZINC000035404514 526724692 /nfs/dbraw/zinc/72/46/92/526724692.db2.gz KCWMIYUFZYJCBN-UHFFFAOYSA-N 1 2 442.897 4.209 50 0 IIAALO O=C(C[N@@H+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1)NCc1ccc(F)c(Cl)c1 ZINC000035404514 526724698 /nfs/dbraw/zinc/72/46/98/526724698.db2.gz KCWMIYUFZYJCBN-UHFFFAOYSA-N 1 2 442.897 4.209 50 0 IIAALO Cn1c(C[NH+]2CCC(Oc3ccccc3C(=O)N3CCCCC3)CC2)nc2ccccc21 ZINC000020783255 527051999 /nfs/dbraw/zinc/05/19/99/527051999.db2.gz DZZGGJMBDCRZKV-UHFFFAOYSA-N 1 2 432.568 4.243 50 0 IIAALO Cc1nc2n(n1)C(=O)C([C@@H](c1ccccc1C)[NH+]1CCN(c3ccc(F)cc3)CC1)S2 ZINC000022627275 527205728 /nfs/dbraw/zinc/20/57/28/527205728.db2.gz RXBHVEPSUDXYIG-HXUWFJFHSA-N 1 2 437.544 4.164 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1nn(-c2ccccc2)c2c1CCC2)c1ccc(Cl)cc1 ZINC000022192935 527453517 /nfs/dbraw/zinc/45/35/17/527453517.db2.gz WNRQJEPUWKBYIC-NRFANRHFSA-N 1 2 431.927 4.267 50 0 IIAALO Cn1cc[nH+]c1[C@H](NC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(Cl)cc1 ZINC000012559896 527462980 /nfs/dbraw/zinc/46/29/80/527462980.db2.gz WCEOHLQMJNJBBR-OAQYLSRUSA-N 1 2 438.959 4.007 50 0 IIAALO Cn1cc[nH+]c1[C@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)c1ccccc1 ZINC000012630076 527464237 /nfs/dbraw/zinc/46/42/37/527464237.db2.gz FPQUYCUQDPGYCB-MRXNPFEDSA-N 1 2 429.851 4.160 50 0 IIAALO OC1(c2cccc(C(F)(F)F)c2)CC[NH+](Cc2nc(Cc3ccccc3F)no2)CC1 ZINC000012303691 527513553 /nfs/dbraw/zinc/51/35/53/527513553.db2.gz GTSXRWOERGOLGU-UHFFFAOYSA-N 1 2 435.421 4.302 50 0 IIAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)NC(C)C)[N@H+](Cc1ccccc1F)CC2 ZINC000034855804 555924402 /nfs/dbraw/zinc/92/44/02/555924402.db2.gz LGWVHBZCCYZRMP-HJPURHCSSA-N 1 2 429.536 4.038 50 0 IIAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)NC(C)C)[N@@H+](Cc1ccccc1F)CC2 ZINC000034855804 555924404 /nfs/dbraw/zinc/92/44/04/555924404.db2.gz LGWVHBZCCYZRMP-HJPURHCSSA-N 1 2 429.536 4.038 50 0 IIAALO CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1C[N@@H+]1CCC[C@H]1c1nccs1 ZINC000011820387 556362381 /nfs/dbraw/zinc/36/23/81/556362381.db2.gz ZPIHXDTXYCPSAN-IBGZPJMESA-N 1 2 431.565 4.400 50 0 IIAALO CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1C[N@H+]1CCC[C@H]1c1nccs1 ZINC000011820387 556362384 /nfs/dbraw/zinc/36/23/84/556362384.db2.gz ZPIHXDTXYCPSAN-IBGZPJMESA-N 1 2 431.565 4.400 50 0 IIAALO Cn1cc[nH+]c1[C@H](NC(=O)NCc1coc(-c2cccs2)n1)c1ccc(Cl)cc1 ZINC000032802265 556365095 /nfs/dbraw/zinc/36/50/95/556365095.db2.gz CTLZFCXQQZGSSA-QGZVFWFLSA-N 1 2 427.917 4.379 50 0 IIAALO COc1cc(C[N@@H+]2CCOc3ccc([C@@H](O)Cc4ccccc4)cc3C2)cc2c1OCO2 ZINC000011881549 556373305 /nfs/dbraw/zinc/37/33/05/556373305.db2.gz VWJXJADSMVBJGB-QFIPXVFZSA-N 1 2 433.504 4.095 50 0 IIAALO COc1cc(C[N@H+]2CCOc3ccc([C@@H](O)Cc4ccccc4)cc3C2)cc2c1OCO2 ZINC000011881549 556373308 /nfs/dbraw/zinc/37/33/08/556373308.db2.gz VWJXJADSMVBJGB-QFIPXVFZSA-N 1 2 433.504 4.095 50 0 IIAALO COc1ccccc1[C@@H]1C[N@H+](CCNC(=O)c2sc(C)nc2C)Cc2ccccc2O1 ZINC000012034366 556389229 /nfs/dbraw/zinc/38/92/29/556389229.db2.gz ZOJDGKBNDDVKHY-QFIPXVFZSA-N 1 2 437.565 4.134 50 0 IIAALO COc1ccccc1[C@@H]1C[N@@H+](CCNC(=O)c2sc(C)nc2C)Cc2ccccc2O1 ZINC000012034366 556389231 /nfs/dbraw/zinc/38/92/31/556389231.db2.gz ZOJDGKBNDDVKHY-QFIPXVFZSA-N 1 2 437.565 4.134 50 0 IIAALO O=C1N[C@]2(CCCc3ccccc32)C(=O)N1C[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000014241715 556402045 /nfs/dbraw/zinc/40/20/45/556402045.db2.gz FCPYFZUOLGDGHL-VWLOTQADSA-N 1 2 446.576 4.217 50 0 IIAALO CC1CC[NH+](Cc2csc(NC(=O)c3ccc(I)cc3)n2)CC1 ZINC000012972331 556419197 /nfs/dbraw/zinc/41/91/97/556419197.db2.gz CXVZKCNWVYMTPV-UHFFFAOYSA-N 1 2 441.338 4.232 50 0 IIAALO Cc1ccc2[nH+]c(CSc3nc4cc(Cl)ccc4c(=O)n3C[C@H]3CCCO3)cn2c1 ZINC000013038142 556443802 /nfs/dbraw/zinc/44/38/02/556443802.db2.gz WGEUVSZOPOFYFE-QGZVFWFLSA-N 1 2 440.956 4.477 50 0 IIAALO O=C(Nc1ccc2c(c1)NC(=O)CO2)c1ccccc1SCc1cn2ccccc2[nH+]1 ZINC000028435230 556454617 /nfs/dbraw/zinc/45/46/17/556454617.db2.gz JMPXZBOHRPVUBX-UHFFFAOYSA-N 1 2 430.489 4.210 50 0 IIAALO Cc1ccc(-c2nnc(CCC(=O)Nc3nc(C[N@H+]4CCC[C@H](C)C4)cs3)o2)cc1 ZINC000028684850 556458767 /nfs/dbraw/zinc/45/87/67/556458767.db2.gz UWSUZNLWOVRCIH-INIZCTEOSA-N 1 2 425.558 4.305 50 0 IIAALO Cc1ccc(-c2nnc(CCC(=O)Nc3nc(C[N@@H+]4CCC[C@H](C)C4)cs3)o2)cc1 ZINC000028684850 556458771 /nfs/dbraw/zinc/45/87/71/556458771.db2.gz UWSUZNLWOVRCIH-INIZCTEOSA-N 1 2 425.558 4.305 50 0 IIAALO Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000014939728 556459194 /nfs/dbraw/zinc/45/91/94/556459194.db2.gz NYQUORZDAJWNNR-UHFFFAOYSA-N 1 2 443.906 4.279 50 0 IIAALO Cc1sc2nc(C[NH+]3CCCC3)nc(Sc3nnnn3-c3ccccc3C)c2c1C ZINC000013117596 556470475 /nfs/dbraw/zinc/47/04/75/556470475.db2.gz DODOCCRVKGKXMT-UHFFFAOYSA-N 1 2 437.598 4.339 50 0 IIAALO CCOC(=O)[C@@]1(CCc2ccccc2)CCCN(C(=O)c2ccccc2-c2[nH]cc[nH+]2)C1 ZINC000015069443 556494622 /nfs/dbraw/zinc/49/46/22/556494622.db2.gz OCEKGUKOGRRLOC-AREMUKBSSA-N 1 2 431.536 4.495 50 0 IIAALO Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)n1 ZINC000013164886 556497687 /nfs/dbraw/zinc/49/76/87/556497687.db2.gz FYYYRKLGKLOCBL-UHFFFAOYSA-N 1 2 434.565 4.015 50 0 IIAALO CCOc1ccccc1-c1noc(C[N@@H+]2CCCC[C@@H]2CNC(=O)Nc2ccccc2)n1 ZINC000030590396 556498998 /nfs/dbraw/zinc/49/89/98/556498998.db2.gz REIXSYVTOVVCTB-LJQANCHMSA-N 1 2 435.528 4.312 50 0 IIAALO CCOc1ccccc1-c1noc(C[N@H+]2CCCC[C@@H]2CNC(=O)Nc2ccccc2)n1 ZINC000030590396 556499001 /nfs/dbraw/zinc/49/90/01/556499001.db2.gz REIXSYVTOVVCTB-LJQANCHMSA-N 1 2 435.528 4.312 50 0 IIAALO Cc1c2cc3c(-c4ccc(F)cc4)coc3cc2oc(=O)c1CC(=O)NCCc1c[nH+]c[nH]1 ZINC000013552477 556515189 /nfs/dbraw/zinc/51/51/89/556515189.db2.gz ZNZXBIUYIOVXAK-UHFFFAOYSA-N 1 2 445.450 4.278 50 0 IIAALO Cc1c2cc3c(-c4ccc(F)cc4)coc3cc2oc(=O)c1CC(=O)NCCc1c[nH]c[nH+]1 ZINC000013552477 556515193 /nfs/dbraw/zinc/51/51/93/556515193.db2.gz ZNZXBIUYIOVXAK-UHFFFAOYSA-N 1 2 445.450 4.278 50 0 IIAALO Cc1cccc(-c2c[nH]c([C@@H]3CCC[N@@H+]3CC(=O)NCCc3c[nH]c4ccccc34)n2)c1 ZINC000072308651 556565595 /nfs/dbraw/zinc/56/55/95/556565595.db2.gz GCCFHKMZPFGRCL-DEOSSOPVSA-N 1 2 427.552 4.362 50 0 IIAALO Cc1cccc(-c2c[nH]c([C@@H]3CCC[N@H+]3CC(=O)NCCc3c[nH]c4ccccc34)n2)c1 ZINC000072308651 556565597 /nfs/dbraw/zinc/56/55/97/556565597.db2.gz GCCFHKMZPFGRCL-DEOSSOPVSA-N 1 2 427.552 4.362 50 0 IIAALO O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000016000094 556572401 /nfs/dbraw/zinc/57/24/01/556572401.db2.gz QUFLEUJBTUSCEY-CBPXPLCBSA-N 1 2 432.545 4.275 50 0 IIAALO O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000016000094 556572403 /nfs/dbraw/zinc/57/24/03/556572403.db2.gz QUFLEUJBTUSCEY-CBPXPLCBSA-N 1 2 432.545 4.275 50 0 IIAALO CC(C)(C)C1CCC2(CC1)NC(=O)N(C[N@@H+]1CCC[C@@H](c3nc4ccccc4o3)C1)C2=O ZINC000032913322 556597641 /nfs/dbraw/zinc/59/76/41/556597641.db2.gz KYWSQQSJMCPJBU-ZEQOPOFZSA-N 1 2 438.572 4.492 50 0 IIAALO CC(C)(C)C1CCC2(CC1)NC(=O)N(C[N@H+]1CCC[C@@H](c3nc4ccccc4o3)C1)C2=O ZINC000032913322 556597643 /nfs/dbraw/zinc/59/76/43/556597643.db2.gz KYWSQQSJMCPJBU-ZEQOPOFZSA-N 1 2 438.572 4.492 50 0 IIAALO COc1cccc(-c2cn3c(C(=O)N4CCCC[C@@H]4CCn4cc[nH+]c4)csc3n2)c1 ZINC000039537853 556629448 /nfs/dbraw/zinc/62/94/48/556629448.db2.gz LDCLAMYKJNGFCZ-GOSISDBHSA-N 1 2 435.553 4.353 50 0 IIAALO Cc1cccc(/N=c2\scc(-c3ccc(Br)cc3)n2N2CC[NH+](C)CC2)c1 ZINC000016739907 556634198 /nfs/dbraw/zinc/63/41/98/556634198.db2.gz BSKYNFDGFDEBIN-LNVKXUELSA-N 1 2 443.414 4.403 50 0 IIAALO C[C@@H](c1nc2ccccc2s1)[N@H+](C)CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000248006206 556655674 /nfs/dbraw/zinc/65/56/74/556655674.db2.gz ONHKFYKOVFBFCW-LPHOPBHVSA-N 1 2 437.565 4.424 50 0 IIAALO C[C@@H](c1nc2ccccc2s1)[N@@H+](C)CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000248006206 556655677 /nfs/dbraw/zinc/65/56/77/556655677.db2.gz ONHKFYKOVFBFCW-LPHOPBHVSA-N 1 2 437.565 4.424 50 0 IIAALO O=C(CCC(=O)c1ccc2c(c1)CCC2)Nc1cccc(NC(=O)CCn2cc[nH+]c2)c1 ZINC000032936060 556678536 /nfs/dbraw/zinc/67/85/36/556678536.db2.gz HRMPWVZDJHKHNK-UHFFFAOYSA-N 1 2 430.508 4.002 50 0 IIAALO Cc1nc(N2CCN(c3cccc[nH+]3)CC2)nc2c1C(=O)C[C@H](c1ccc(Cl)cc1)C2 ZINC000018223051 556687607 /nfs/dbraw/zinc/68/76/07/556687607.db2.gz YTHLBQAVKLDBSG-GOSISDBHSA-N 1 2 433.943 4.073 50 0 IIAALO CCn1c2ccccc2nc1[C@@H]1CCC[N@@H+]1CC(=O)Nc1cc(Cl)ccc1-n1cncn1 ZINC000072314368 556700253 /nfs/dbraw/zinc/70/02/53/556700253.db2.gz PMBGXHQTDHUEEU-NRFANRHFSA-N 1 2 449.946 4.066 50 0 IIAALO CCn1c2ccccc2nc1[C@@H]1CCC[N@H+]1CC(=O)Nc1cc(Cl)ccc1-n1cncn1 ZINC000072314368 556700254 /nfs/dbraw/zinc/70/02/54/556700254.db2.gz PMBGXHQTDHUEEU-NRFANRHFSA-N 1 2 449.946 4.066 50 0 IIAALO CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[N@H+](C)Cc2ccc(OC(F)F)c(OC)c2)c1C ZINC000058128686 556760021 /nfs/dbraw/zinc/76/00/21/556760021.db2.gz XYAYTSUKFDULTC-AWEZNQCLSA-N 1 2 438.471 4.121 50 0 IIAALO CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[N@@H+](C)Cc2ccc(OC(F)F)c(OC)c2)c1C ZINC000058128686 556760025 /nfs/dbraw/zinc/76/00/25/556760025.db2.gz XYAYTSUKFDULTC-AWEZNQCLSA-N 1 2 438.471 4.121 50 0 IIAALO Cc1ccc2nc(N(CCC[NH+]3CCOCC3)C(=O)/C=C/c3cccs3)sc2c1 ZINC000022997556 556838615 /nfs/dbraw/zinc/83/86/15/556838615.db2.gz WOHSNESSIMERBP-SOFGYWHQSA-N 1 2 427.595 4.435 50 0 IIAALO Cc1ccc2sc(N(CCC[NH+]3CCOCC3)C(=O)COc3ccccc3)nc2c1C ZINC000022997939 556838798 /nfs/dbraw/zinc/83/87/98/556838798.db2.gz CWLYODBPFZBIIK-UHFFFAOYSA-N 1 2 439.581 4.047 50 0 IIAALO Cc1ccc2[nH]c(N3CCC(C(=O)N4CCN(c5cccc(C)c5)[C@H](C)C4)CC3)[nH+]c2c1 ZINC000033070708 556851132 /nfs/dbraw/zinc/85/11/32/556851132.db2.gz XVEDUWZEQNLYAC-HXUWFJFHSA-N 1 2 431.584 4.133 50 0 IIAALO Cc1ccc2[nH+]c(N3CCC(C(=O)N4CCN(c5cccc(C)c5)[C@H](C)C4)CC3)[nH]c2c1 ZINC000033070708 556851135 /nfs/dbraw/zinc/85/11/35/556851135.db2.gz XVEDUWZEQNLYAC-HXUWFJFHSA-N 1 2 431.584 4.133 50 0 IIAALO Cc1ccc2[nH]c(N3CCC[C@@H](C(=O)N4CCN(c5ccc(Cl)cc5)CC4)C3)[nH+]c2c1 ZINC000033071945 556851931 /nfs/dbraw/zinc/85/19/31/556851931.db2.gz RHSDGHUPRYECKG-GOSISDBHSA-N 1 2 437.975 4.090 50 0 IIAALO Cc1ccc2[nH+]c(N3CCC[C@@H](C(=O)N4CCN(c5ccc(Cl)cc5)CC4)C3)[nH]c2c1 ZINC000033071945 556851935 /nfs/dbraw/zinc/85/19/35/556851935.db2.gz RHSDGHUPRYECKG-GOSISDBHSA-N 1 2 437.975 4.090 50 0 IIAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)[nH+]1 ZINC000033078180 556852961 /nfs/dbraw/zinc/85/29/61/556852961.db2.gz ZRAPGPWUAFRKDT-UHFFFAOYSA-N 1 2 441.532 4.459 50 0 IIAALO COc1cc(OC)cc(C(=O)Nc2ccc(Nc3nc(N4CCCC4)cc(C)[nH+]3)cc2)c1 ZINC000033078136 556853035 /nfs/dbraw/zinc/85/30/35/556853035.db2.gz ZSISCPOJKCPAJM-UHFFFAOYSA-N 1 2 433.512 4.398 50 0 IIAALO O=C(c1ccc(OC2CC[NH+](Cc3nc(-c4ccccc4)no3)CC2)cc1)N1CCCC1 ZINC000019744460 556890772 /nfs/dbraw/zinc/89/07/72/556890772.db2.gz YYHZQIRHESWJFP-UHFFFAOYSA-N 1 2 432.524 4.016 50 0 IIAALO O=C(c1ccccc1-c1nc(-c2ccc(Cl)cc2)no1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033252402 556892971 /nfs/dbraw/zinc/89/29/71/556892971.db2.gz OXZIRDVDQLBQMV-UHFFFAOYSA-N 1 2 445.910 4.414 50 0 IIAALO COc1ccc(C[NH+]2CCN(C(=O)Cc3ccccc3)CC2)cc1OCc1ccccc1 ZINC000019789953 556914831 /nfs/dbraw/zinc/91/48/31/556914831.db2.gz AHBAPMULBTUFON-UHFFFAOYSA-N 1 2 430.548 4.161 50 0 IIAALO Cn1nc(Br)c2c1nc[nH+]c2NC1(c2ccc(Br)cc2)CCC1 ZINC000097165725 556994758 /nfs/dbraw/zinc/99/47/58/556994758.db2.gz DVKQXEUUTBVXTL-UHFFFAOYSA-N 1 2 437.139 4.380 50 0 IIAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](Cc1nc(-c3ccccn3)no1)CC2 ZINC000048273507 557051073 /nfs/dbraw/zinc/05/10/73/557051073.db2.gz CYHZAOFPZGZBFY-JOCHJYFZSA-N 1 2 434.521 4.358 50 0 IIAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](Cc1nc(-c3ccccn3)no1)CC2 ZINC000048273507 557051078 /nfs/dbraw/zinc/05/10/78/557051078.db2.gz CYHZAOFPZGZBFY-JOCHJYFZSA-N 1 2 434.521 4.358 50 0 IIAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2)[nH+]c(C)n1 ZINC000033326885 557108641 /nfs/dbraw/zinc/10/86/41/557108641.db2.gz XXZLXEWFWSGONE-UHFFFAOYSA-N 1 2 447.511 4.454 50 0 IIAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](Cc1cc(=O)n3cccc(C)c3n1)CC2 ZINC000023882520 557123199 /nfs/dbraw/zinc/12/31/99/557123199.db2.gz GWPSIDLSPHWBHU-XMMPIXPASA-N 1 2 447.560 4.229 50 0 IIAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](Cc1cc(=O)n3cccc(C)c3n1)CC2 ZINC000023882520 557123202 /nfs/dbraw/zinc/12/32/02/557123202.db2.gz GWPSIDLSPHWBHU-XMMPIXPASA-N 1 2 447.560 4.229 50 0 IIAALO CCN(C(=O)[C@@H](C)Sc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)c1ccccc1 ZINC000023937310 557126987 /nfs/dbraw/zinc/12/69/87/557126987.db2.gz KFZYMGBFDSKJIV-HXUWFJFHSA-N 1 2 449.624 4.456 50 0 IIAALO Clc1cccc(-n2cc(-c3ccccc3)c3c2ncnc3NCC[NH+]2CCOCC2)c1 ZINC000024102729 557137527 /nfs/dbraw/zinc/13/75/27/557137527.db2.gz QFDUPRNLZGJHNK-UHFFFAOYSA-N 1 2 433.943 4.485 50 0 IIAALO Cc1ccc2[nH+]c(COc3ccc(C(=O)N(C)C[C@H]4COc5ccccc5O4)cc3)cn2c1 ZINC000024663002 557158073 /nfs/dbraw/zinc/15/80/73/557158073.db2.gz AUDBIZIIMQCUQB-QFIPXVFZSA-N 1 2 443.503 4.134 50 0 IIAALO COc1ccc(C2=C3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3N(c3ccccc3)[NH2+]2)cc1 ZINC000100836895 557191141 /nfs/dbraw/zinc/19/11/41/557191141.db2.gz IPKXEGBMKUGFHF-IRLDBZIGSA-N 1 2 431.879 4.131 50 0 IIAALO Fc1ccc([C@@H](CNc2nc(-c3cccnc3)nc3ccccc32)[NH+]2CCOCC2)cc1 ZINC000025784288 557226523 /nfs/dbraw/zinc/22/65/23/557226523.db2.gz FZXSHGUXTRKGGD-HSZRJFAPSA-N 1 2 429.499 4.316 50 0 IIAALO COc1ccc(C(=O)C2CCN(C(=O)CCSCc3cn4ccccc4[nH+]3)CC2)cc1 ZINC000026132042 557236207 /nfs/dbraw/zinc/23/62/07/557236207.db2.gz YWQPUCOHXJSGNM-UHFFFAOYSA-N 1 2 437.565 4.088 50 0 IIAALO O=C1C[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccc(Oc2ccccc2)cc1 ZINC000100118586 557241409 /nfs/dbraw/zinc/24/14/09/557241409.db2.gz GATDPXWYIHEDFA-DEOSSOPVSA-N 1 2 445.494 4.072 50 0 IIAALO O=C(C[N@H+]1CCC[C@H]1C(=O)Nc1cc(Cl)cc(Cl)c1)N1CCc2sccc2C1 ZINC000026465309 557242306 /nfs/dbraw/zinc/24/23/06/557242306.db2.gz QNRKFGWVZMDEQH-KRWDZBQOSA-N 1 2 438.380 4.043 50 0 IIAALO O=C(C[N@@H+]1CCC[C@H]1C(=O)Nc1cc(Cl)cc(Cl)c1)N1CCc2sccc2C1 ZINC000026465309 557242309 /nfs/dbraw/zinc/24/23/09/557242309.db2.gz QNRKFGWVZMDEQH-KRWDZBQOSA-N 1 2 438.380 4.043 50 0 IIAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000101228216 557263834 /nfs/dbraw/zinc/26/38/34/557263834.db2.gz WFQRJRRHQJBZPQ-AFXVXQJMSA-N 1 2 444.918 4.328 50 0 IIAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2CCC[N@H+]21 ZINC000101228216 557263837 /nfs/dbraw/zinc/26/38/37/557263837.db2.gz WFQRJRRHQJBZPQ-AFXVXQJMSA-N 1 2 444.918 4.328 50 0 IIAALO COC(=O)c1ccccc1NC(=O)NCCn1c(CCc2ccccc2)[nH+]c2ccccc21 ZINC000033252138 557327731 /nfs/dbraw/zinc/32/77/31/557327731.db2.gz CDJUMYUYADSLCK-UHFFFAOYSA-N 1 2 442.519 4.430 50 0 IIAALO C[C@H](c1nnc(SCC(=O)N2[C@H](C)CCC[C@H]2C)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000023483449 557363808 /nfs/dbraw/zinc/36/38/08/557363808.db2.gz MKGHSNXYPHODSN-BZUAXINKSA-N 1 2 436.025 4.425 50 0 IIAALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)NC(C)(C)C)CC2)c1Cc1ccccc1F ZINC000096316769 557451637 /nfs/dbraw/zinc/45/16/37/557451637.db2.gz UDYCDFNGDUTVPD-UHFFFAOYSA-N 1 2 425.552 4.022 50 0 IIAALO CC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000106536229 557529814 /nfs/dbraw/zinc/52/98/14/557529814.db2.gz IRFGYOQMQZJKTO-UAFMIMERSA-N 1 2 427.287 4.098 50 0 IIAALO CC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000106536229 557529816 /nfs/dbraw/zinc/52/98/16/557529816.db2.gz IRFGYOQMQZJKTO-UAFMIMERSA-N 1 2 427.287 4.098 50 0 IIAALO Cc1c2oc3c(c2cc2c(C)c(CCC(=O)NCCCn4cc[nH+]c4)c(=O)oc12)CCCC3 ZINC000008791737 562964195 /nfs/dbraw/zinc/96/41/95/562964195.db2.gz UZOWNJLPOYFYLR-UHFFFAOYSA-N 1 2 447.535 4.370 50 0 biogenic IIAALO COc1ccccc1N1CC[NH+]([C@@H](c2cccs2)[C@@H](C)NC(=O)c2ccco2)CC1 ZINC000020289789 563024466 /nfs/dbraw/zinc/02/44/66/563024466.db2.gz MZLRVIBSEQHNCE-VGOFRKELSA-N 1 2 425.554 4.032 50 0 IIAALO CCOc1ccc(C[N@@H+]2CCN(Cc3cnc(-c4ccccc4)s3)C[C@H]2CCO)cc1 ZINC000036385719 563094478 /nfs/dbraw/zinc/09/44/78/563094478.db2.gz ZMNCFUGXZWTEJY-JOCHJYFZSA-N 1 2 437.609 4.278 50 0 IIAALO CCOc1ccc(C[N@H+]2CCN(Cc3cnc(-c4ccccc4)s3)C[C@H]2CCO)cc1 ZINC000036385719 563094479 /nfs/dbraw/zinc/09/44/79/563094479.db2.gz ZMNCFUGXZWTEJY-JOCHJYFZSA-N 1 2 437.609 4.278 50 0 IIAALO CCOc1c(Br)cc(C(=O)Nc2cccc(Cn3cc[nH+]c3)c2)cc1OC ZINC000025170598 568646643 /nfs/dbraw/zinc/64/66/43/568646643.db2.gz QAAPOSGJJFIFKK-UHFFFAOYSA-N 1 2 430.302 4.354 50 0 IIAALO Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000012615986 568755120 /nfs/dbraw/zinc/75/51/20/568755120.db2.gz VIHYZTFZFOQKNL-UHFFFAOYSA-N 1 2 425.916 4.066 50 0 IIAALO COc1c2c(c(NC(=O)/C=C/c3ccc(-c4ccccc4)o3)c3c1C[N@H+](C)CC3)OCO2 ZINC000032123799 568781674 /nfs/dbraw/zinc/78/16/74/568781674.db2.gz AMWJKUXFSAQZOU-PKNBQFBNSA-N 1 2 432.476 4.324 50 0 biogenic IIAALO COc1c2c(c(NC(=O)/C=C/c3ccc(-c4ccccc4)o3)c3c1C[N@@H+](C)CC3)OCO2 ZINC000032123799 568781675 /nfs/dbraw/zinc/78/16/75/568781675.db2.gz AMWJKUXFSAQZOU-PKNBQFBNSA-N 1 2 432.476 4.324 50 0 biogenic IIAALO CCOC(=O)c1c(NC(C)=O)c2c3c(sc2n1Cc1cn2ccccc2[nH+]1)CCCC3 ZINC000015680387 568806007 /nfs/dbraw/zinc/80/60/07/568806007.db2.gz UXTWCQGKLKVLGM-UHFFFAOYSA-N 1 2 436.537 4.413 50 0 IIAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1ccccc1OCc1ccc(F)cc1 ZINC000012936989 568866066 /nfs/dbraw/zinc/86/60/66/568866066.db2.gz HWMAKPSGSCEGPY-UHFFFAOYSA-N 1 2 434.511 4.167 50 0 IIAALO CCOc1cc(C[N@H+](CC(=O)N2CCC(c3ccccc3)=N2)C2CC2)ccc1OC(F)F ZINC000016419351 568896852 /nfs/dbraw/zinc/89/68/52/568896852.db2.gz VBQLLTNKSCMEIW-UHFFFAOYSA-N 1 2 443.494 4.288 50 0 IIAALO CCOc1cc(C[N@@H+](CC(=O)N2CCC(c3ccccc3)=N2)C2CC2)ccc1OC(F)F ZINC000016419351 568896853 /nfs/dbraw/zinc/89/68/53/568896853.db2.gz VBQLLTNKSCMEIW-UHFFFAOYSA-N 1 2 443.494 4.288 50 0 IIAALO O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000245240306 568913300 /nfs/dbraw/zinc/91/33/00/568913300.db2.gz QUFLEUJBTUSCEY-YSFYHYPLSA-N 1 2 432.545 4.275 50 0 IIAALO O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000245240306 568913301 /nfs/dbraw/zinc/91/33/01/568913301.db2.gz QUFLEUJBTUSCEY-YSFYHYPLSA-N 1 2 432.545 4.275 50 0 IIAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(OC)c(OC)c1)[N@H+]1C[C@H](C)C[C@H](C)C1)S2 ZINC000016690133 568938587 /nfs/dbraw/zinc/93/85/87/568938587.db2.gz SRKGKCBQIXHYPJ-BIENJYKASA-N 1 2 430.574 4.143 50 0 IIAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(OC)c(OC)c1)[N@@H+]1C[C@H](C)C[C@H](C)C1)S2 ZINC000016690133 568938588 /nfs/dbraw/zinc/93/85/88/568938588.db2.gz SRKGKCBQIXHYPJ-BIENJYKASA-N 1 2 430.574 4.143 50 0 IIAALO CCOc1cc(C[N@@H+]2Cc3ccccc3C[C@H]2C(=O)N2CCc3ccccc3C2)ccc1O ZINC000036217824 568977749 /nfs/dbraw/zinc/97/77/49/568977749.db2.gz KVUCKXZHZQBNKM-VWLOTQADSA-N 1 2 442.559 4.303 50 0 IIAALO CCOc1cc(C[N@H+]2Cc3ccccc3C[C@H]2C(=O)N2CCc3ccccc3C2)ccc1O ZINC000036217824 568977751 /nfs/dbraw/zinc/97/77/51/568977751.db2.gz KVUCKXZHZQBNKM-VWLOTQADSA-N 1 2 442.559 4.303 50 0 IIAALO CC[C@H](C)NC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000036252107 568983967 /nfs/dbraw/zinc/98/39/67/568983967.db2.gz LXMAXJYZVXHGIU-YWZLYKJASA-N 1 2 440.415 4.225 50 0 IIAALO Cc1ccccc1C1=NO[C@H](C[N@@H+](Cc2ccc(F)cc2F)C[C@@H](O)COC(C)(C)C)C1 ZINC000169679665 568991040 /nfs/dbraw/zinc/99/10/40/568991040.db2.gz PDEUNICQCDERFZ-RTWAWAEBSA-N 1 2 446.538 4.444 50 0 IIAALO Cc1ccccc1C1=NO[C@H](C[N@H+](Cc2ccc(F)cc2F)C[C@@H](O)COC(C)(C)C)C1 ZINC000169679665 568991041 /nfs/dbraw/zinc/99/10/41/568991041.db2.gz PDEUNICQCDERFZ-RTWAWAEBSA-N 1 2 446.538 4.444 50 0 IIAALO O=C(C[NH+]1CCC(c2nc(-c3ccc(F)cc3)no2)CC1)Nc1ccc(F)c(Cl)c1 ZINC000065184174 569114091 /nfs/dbraw/zinc/11/40/91/569114091.db2.gz AFRWUPJQSDMGRN-UHFFFAOYSA-N 1 2 432.858 4.486 50 0 IIAALO COC(=O)C[C@@](C)([NH2+]Cc1nc(-c2cccc(C(F)(F)F)c2)no1)c1cccc(OC)c1 ZINC000170607302 569144302 /nfs/dbraw/zinc/14/43/02/569144302.db2.gz YEBGSJDFTUCRCS-OAQYLSRUSA-N 1 2 449.429 4.332 50 0 IIAALO C[C@@H](Sc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)C(=O)N1c2ccccc2C[C@@H]1C ZINC000013295089 569154893 /nfs/dbraw/zinc/15/48/93/569154893.db2.gz BGUICRCMLNKSOV-LSDHHAIUSA-N 1 2 433.512 4.413 50 0 IIAALO COc1ccc(C(=O)C2CC[NH+](CC(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)CC2)cc1 ZINC000014326578 569158682 /nfs/dbraw/zinc/15/86/82/569158682.db2.gz JFBZCVKRNYOJPR-IBGZPJMESA-N 1 2 434.580 4.346 50 0 IIAALO C[C@H]1C[N@@H+]([C@@H](CNC(=O)c2cccnc2Nc2cccc(F)c2)c2cccs2)CCO1 ZINC000089941157 569168401 /nfs/dbraw/zinc/16/84/01/569168401.db2.gz SVWXENNGFULWIS-JXFKEZNVSA-N 1 2 440.544 4.218 50 0 IIAALO C[C@H]1C[N@H+]([C@@H](CNC(=O)c2cccnc2Nc2cccc(F)c2)c2cccs2)CCO1 ZINC000089941157 569168402 /nfs/dbraw/zinc/16/84/02/569168402.db2.gz SVWXENNGFULWIS-JXFKEZNVSA-N 1 2 440.544 4.218 50 0 IIAALO COc1ccc(C(=O)Nc2ccc(Nc3nc(N4CCCC4)cc(C)[nH+]3)cc2)c(OC)c1 ZINC000017013398 569170622 /nfs/dbraw/zinc/17/06/22/569170622.db2.gz KZCCFRUHZQMAKO-UHFFFAOYSA-N 1 2 433.512 4.398 50 0 IIAALO COc1cccc(-c2nc3sc(C)cn3c2C[NH+]2CCN(C(=O)NC(C)(C)C)CC2)c1 ZINC000037399738 569194650 /nfs/dbraw/zinc/19/46/50/569194650.db2.gz BQVXKELJPLRWSI-UHFFFAOYSA-N 1 2 441.601 4.006 50 0 IIAALO Cc1c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)sc2ncnc(N3CCCC[C@H]3C)c12 ZINC000027534517 569267802 /nfs/dbraw/zinc/26/78/02/569267802.db2.gz XFYFNXBZZGXZTI-GOSISDBHSA-N 1 2 449.624 4.337 50 0 IIAALO COc1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3Cc2ccccc2)cc1Cl ZINC000002453498 569305532 /nfs/dbraw/zinc/30/55/32/569305532.db2.gz MRPHQYRYPMNQQD-UHFFFAOYSA-N 1 2 439.928 4.267 50 0 IIAALO Cc1nc(CC(C)C)oc1C(=O)N(CCn1cc[nH+]c1)Cc1ccccc1Br ZINC000328591522 569316978 /nfs/dbraw/zinc/31/69/78/569316978.db2.gz SPMWDADOOOQWLI-UHFFFAOYSA-N 1 2 445.361 4.483 50 0 IIAALO O=C(Nc1ccc[nH+]c1NCCNc1ncc(C(F)(F)F)cc1Cl)C(F)(F)F ZINC000020366021 569362158 /nfs/dbraw/zinc/36/21/58/569362158.db2.gz XYIJXADWWPCKJX-UHFFFAOYSA-N 1 2 427.736 4.174 50 0 IIAALO Cc1cc(=O)oc2cc(NC(=S)N3CC[NH+](Cc4ccccc4Cl)CC3)ccc12 ZINC000095483509 569374412 /nfs/dbraw/zinc/37/44/12/569374412.db2.gz QOOLJUNSGNSDHC-UHFFFAOYSA-N 1 2 427.957 4.269 50 0 IIAALO Cc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1ccccc1F ZINC000096316985 569393043 /nfs/dbraw/zinc/39/30/43/569393043.db2.gz UELFKXIRKWFGLE-UHFFFAOYSA-N 1 2 426.580 4.408 50 0 IIAALO Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c(Cc2cccc(C(F)(F)F)c2)c(C)[nH+]1 ZINC000096318400 569393880 /nfs/dbraw/zinc/39/38/80/569393880.db2.gz CZBWZJZDIQURLJ-UHFFFAOYSA-N 1 2 444.457 4.258 50 0 IIAALO O=C(NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 ZINC000056945828 569428176 /nfs/dbraw/zinc/42/81/76/569428176.db2.gz UFESKHLDAWGXBQ-NRFANRHFSA-N 1 2 427.907 4.365 50 0 IIAALO COc1ccc(Br)cc1C[N@H+](C)[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F ZINC000003323153 569446110 /nfs/dbraw/zinc/44/61/10/569446110.db2.gz ALQRZMREDNMMNZ-JTQLQIEISA-N 1 2 431.252 4.334 50 0 IIAALO COc1ccc(Br)cc1C[N@@H+](C)[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F ZINC000003323153 569446111 /nfs/dbraw/zinc/44/61/11/569446111.db2.gz ALQRZMREDNMMNZ-JTQLQIEISA-N 1 2 431.252 4.334 50 0 IIAALO COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2[nH+]cc3ccccn32)cc1 ZINC000008706521 569470493 /nfs/dbraw/zinc/47/04/93/569470493.db2.gz DDOLZSXETXEQLU-UHFFFAOYSA-N 1 2 432.505 4.326 50 0 IIAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O ZINC000008775747 569475343 /nfs/dbraw/zinc/47/53/43/569475343.db2.gz HKKIHABPQHKNRT-XMMPIXPASA-N 1 2 425.488 4.229 50 0 IIAALO CC[C@@H](c1nnc(SCC(=O)N2CCc3ccccc3C2)n1Cc1ccccc1)[NH+](C)C ZINC000008849973 569479313 /nfs/dbraw/zinc/47/93/13/569479313.db2.gz JVHSLIMXVYUKNH-QFIPXVFZSA-N 1 2 449.624 4.016 50 0 IIAALO Cc1ccc(S(=O)(=O)c2nc(-c3ccc(F)cc3)oc2NCCCn2cc[nH+]c2)cc1 ZINC000039844667 569481975 /nfs/dbraw/zinc/48/19/75/569481975.db2.gz OSXZVUIXQNZDEM-UHFFFAOYSA-N 1 2 440.500 4.321 50 0 IIAALO COc1ccc(C(=O)[C@H](C)Sc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1 ZINC000008966353 569491765 /nfs/dbraw/zinc/49/17/65/569491765.db2.gz WEFSQMSUGISMGV-GJZGRUSLSA-N 1 2 428.533 4.401 50 0 IIAALO O=S(=O)(NCc1ccc(Cn2cc[nH+]c2)cc1)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000069350624 569501753 /nfs/dbraw/zinc/50/17/53/569501753.db2.gz JSGBEPZRSDQAKZ-UHFFFAOYSA-N 1 2 429.851 4.082 50 0 IIAALO O=C(Nc1nc(C[NH+]2CCCC2)cs1)c1cn(-c2ccccc2)nc1-c1cccnc1 ZINC000009223745 569513032 /nfs/dbraw/zinc/51/30/32/569513032.db2.gz DTTGVICKJMXRQA-UHFFFAOYSA-N 1 2 430.537 4.239 50 0 IIAALO CC[C@@H](c1nnc(SCC(=O)N2c3ccccc3C[C@@H]2C)n1Cc1ccccc1)[NH+](C)C ZINC000009516332 569543453 /nfs/dbraw/zinc/54/34/53/569543453.db2.gz BVVQLMXEZOOZSM-RXVVDRJESA-N 1 2 449.624 4.409 50 0 IIAALO COc1ccc(Cl)cc1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1 ZINC000009517625 569543735 /nfs/dbraw/zinc/54/37/35/569543735.db2.gz MHWOJEKJHHMYIA-UHFFFAOYSA-N 1 2 425.901 4.208 50 0 IIAALO Cc1cccc(NC(=O)c2ccccc2NC(=O)C[N@@H+](C)Cc2ccc3c(c2)OCO3)c1 ZINC000009619537 569553436 /nfs/dbraw/zinc/55/34/36/569553436.db2.gz ZRCDCYPHIDHPRX-UHFFFAOYSA-N 1 2 431.492 4.047 50 0 IIAALO Cc1cccc(NC(=O)c2ccccc2NC(=O)C[N@H+](C)Cc2ccc3c(c2)OCO3)c1 ZINC000009619537 569553437 /nfs/dbraw/zinc/55/34/37/569553437.db2.gz ZRCDCYPHIDHPRX-UHFFFAOYSA-N 1 2 431.492 4.047 50 0 IIAALO CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)Cn3cc[nH+]c3)cc21 ZINC000009730893 569564524 /nfs/dbraw/zinc/56/45/24/569564524.db2.gz JZTROYPUBYNBEW-FQEVSTJZSA-N 1 2 433.508 4.060 50 0 IIAALO C[C@@H](NC(=S)Nc1ccccc1OC(F)(F)F)[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000077203537 569586644 /nfs/dbraw/zinc/58/66/44/569586644.db2.gz BRAJYEOBULYXEQ-CXAGYDPISA-N 1 2 445.532 4.395 50 0 IIAALO C[N@H+](CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1ccccc1Oc1ccccc1 ZINC000008747325 132292871 /nfs/dbraw/zinc/29/28/71/132292871.db2.gz CSEIINQIDYVDMI-UHFFFAOYSA-N 1 2 431.536 4.386 50 0 IIAALO C[N@@H+](CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1ccccc1Oc1ccccc1 ZINC000008747325 132292872 /nfs/dbraw/zinc/29/28/72/132292872.db2.gz CSEIINQIDYVDMI-UHFFFAOYSA-N 1 2 431.536 4.386 50 0 IIAALO Cc1nc2sc(-c3ccccc3)cc2c(N2CC[NH+]([C@H](C(N)=O)c3ccccc3)CC2)n1 ZINC000012981062 132341320 /nfs/dbraw/zinc/34/13/20/132341320.db2.gz HPCHXVIIPYFNHS-QFIPXVFZSA-N 1 2 443.576 4.015 50 0 IIAALO C[C@@H](NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cccc(Cl)c1 ZINC000013038304 132342993 /nfs/dbraw/zinc/34/29/93/132342993.db2.gz UBVLNBGHZBEZPG-OAHLLOKOSA-N 1 2 425.882 4.358 50 0 IIAALO CC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)c1C ZINC000020760982 518252024 /nfs/dbraw/zinc/25/20/24/518252024.db2.gz RCVAKWAJNFJFCP-UHFFFAOYSA-N 1 2 433.527 4.150 50 0 IIAALO CC(C)N(Cc1[nH+]ccn1C)C(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1 ZINC000012306695 519663438 /nfs/dbraw/zinc/66/34/38/519663438.db2.gz CDVMFTTUIVFYDZ-UHFFFAOYSA-N 1 2 441.963 4.296 50 0 IIAALO CC(C)c1ccc(NC(=O)C(=O)NC[C@@H](c2cccn2C)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000021155971 519836830 /nfs/dbraw/zinc/83/68/30/519836830.db2.gz AUWJBPDCTKXHRX-VWLOTQADSA-N 1 2 444.579 4.003 50 0 IIAALO CC(C)c1ccc(NC(=O)C(=O)NC[C@@H](c2cccn2C)[N@H+]2CCc3ccccc3C2)cc1 ZINC000021155971 519836831 /nfs/dbraw/zinc/83/68/31/519836831.db2.gz AUWJBPDCTKXHRX-VWLOTQADSA-N 1 2 444.579 4.003 50 0 IIAALO CCOC(=O)c1ccccc1NC(=O)C[N@H+]1CC=C(c2cnn(-c3ccc(C)cc3)c2)CC1 ZINC000035403777 521550407 /nfs/dbraw/zinc/55/04/07/521550407.db2.gz GIFBPTISVDQFAC-UHFFFAOYSA-N 1 2 444.535 4.085 50 0 IIAALO CCOC(=O)c1ccccc1NC(=O)C[N@@H+]1CC=C(c2cnn(-c3ccc(C)cc3)c2)CC1 ZINC000035403777 521550414 /nfs/dbraw/zinc/55/04/14/521550414.db2.gz GIFBPTISVDQFAC-UHFFFAOYSA-N 1 2 444.535 4.085 50 0 IIAALO CCOC(=O)c1oc2ccc(Br)cc2c1CSc1[nH+]cnc2c1cnn2C ZINC000021754257 521608583 /nfs/dbraw/zinc/60/85/83/521608583.db2.gz CQXHADHDYFUHIW-UHFFFAOYSA-N 1 2 447.314 4.341 50 0 IIAALO CC[C@@H](C)CN1C(=O)[C@H](CC(C)C)[NH2+]C12CCN(C(=S)Nc1ccc(OC)cc1)CC2 ZINC000036032770 521989103 /nfs/dbraw/zinc/98/91/03/521989103.db2.gz WZGJFACLXMUYNI-NQIIRXRSSA-N 1 2 446.661 4.077 50 0 IIAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(C(C)C)cc1)[NH+]1CCC(C(=O)OC)CC1)S2 ZINC000022853652 522534308 /nfs/dbraw/zinc/53/43/08/522534308.db2.gz CNNDUDMIDIXODK-LJQANCHMSA-N 1 2 442.585 4.157 50 0 IIAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(C(C)C)cc1)[NH+]1CCC3(CC1)OCCO3)S2 ZINC000022854104 522537740 /nfs/dbraw/zinc/53/77/40/522537740.db2.gz MQSOPXCZWWXQOD-IBGZPJMESA-N 1 2 442.585 4.111 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1)[N@H+](Cc1ccccc1F)CC2 ZINC000036041007 523036973 /nfs/dbraw/zinc/03/69/73/523036973.db2.gz XTEMCSLENUMLBR-HSZRJFAPSA-N 1 2 434.511 4.372 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1)[N@@H+](Cc1ccccc1F)CC2 ZINC000036041007 523036980 /nfs/dbraw/zinc/03/69/80/523036980.db2.gz XTEMCSLENUMLBR-HSZRJFAPSA-N 1 2 434.511 4.372 50 0 IIAALO CCn1cc[nH+]c1CN(C)Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn21 ZINC000012317069 523525444 /nfs/dbraw/zinc/52/54/44/523525444.db2.gz WGJNTUUQLYXKOS-UHFFFAOYSA-N 1 2 442.995 4.242 50 0 IIAALO CCn1ccnc1C[NH+]1CCC(Oc2cc(Cl)ccc2C(=O)N2CCCCC2)CC1 ZINC000012316469 523529874 /nfs/dbraw/zinc/52/98/74/523529874.db2.gz JGLISNCUBYTNRS-UHFFFAOYSA-N 1 2 430.980 4.226 50 0 IIAALO Cc1cc(C)c(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccccc2)CC3)c(C)c1 ZINC000021810296 524289988 /nfs/dbraw/zinc/28/99/88/524289988.db2.gz SBOJNMLNSQQNPZ-UHFFFAOYSA-N 1 2 448.592 4.397 50 0 IIAALO Cc1cc(C)c(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccccc2)CC3)c(C)c1 ZINC000021810296 524289999 /nfs/dbraw/zinc/28/99/99/524289999.db2.gz SBOJNMLNSQQNPZ-UHFFFAOYSA-N 1 2 448.592 4.397 50 0 IIAALO Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccsc2)[N@@H+]2CCc3ccccc3C2)cc1F ZINC000022766799 525005879 /nfs/dbraw/zinc/00/58/79/525005879.db2.gz QYRPSOYDFIZADU-JOCHJYFZSA-N 1 2 437.540 4.050 50 0 IIAALO Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccsc2)[N@H+]2CCc3ccccc3C2)cc1F ZINC000022766799 525005891 /nfs/dbraw/zinc/00/58/91/525005891.db2.gz QYRPSOYDFIZADU-JOCHJYFZSA-N 1 2 437.540 4.050 50 0 IIAALO Cc1cc(N2CCCC2)nc(SCc2ccc(C(=O)NCCc3ccccn3)cc2)[nH+]1 ZINC000036026080 525065052 /nfs/dbraw/zinc/06/50/52/525065052.db2.gz ZHZRXUNQEZQQLB-UHFFFAOYSA-N 1 2 433.581 4.045 50 0 IIAALO Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000012684039 525841260 /nfs/dbraw/zinc/84/12/60/525841260.db2.gz QVLYFFYDOKFGLI-UHFFFAOYSA-N 1 2 437.547 4.264 50 0 IIAALO c1ccc(-c2nc3c(c(N4CC[NH+](Cc5nc6c(s5)CCCC6)CC4)n2)CCC3)cc1 ZINC000012579371 526454541 /nfs/dbraw/zinc/45/45/41/526454541.db2.gz ZJPWHAJGZUFJNC-UHFFFAOYSA-N 1 2 431.609 4.290 50 0 IIAALO O=C(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1 ZINC000022851291 526489895 /nfs/dbraw/zinc/48/98/95/526489895.db2.gz KRHNMBVOJFLLIZ-QHCPKHFHSA-N 1 2 444.535 4.100 50 0 IIAALO Cc1oc(-c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)nc1CSc1ccccc1 ZINC000021873331 526728692 /nfs/dbraw/zinc/72/86/92/526728692.db2.gz RBLWUBHETYKTHT-UHFFFAOYSA-N 1 2 437.565 4.004 50 0 IIAALO Cc1nc(N2CCN(C(=O)CCc3ccccc3)CC2)c(Cc2ccc(F)cc2)c(C)[nH+]1 ZINC000035887541 526729304 /nfs/dbraw/zinc/72/93/04/526729304.db2.gz WYBGYGSQHZZTQE-UHFFFAOYSA-N 1 2 432.543 4.105 50 0 IIAALO O=C(NCc1ccccn1)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1 ZINC000021158677 526761361 /nfs/dbraw/zinc/76/13/61/526761361.db2.gz NRZDWSZDSOMYLI-UHFFFAOYSA-N 1 2 443.526 4.152 50 0 IIAALO O=C(C[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)NCc1[nH]nc2c1CCCCC2 ZINC000042453713 526823369 /nfs/dbraw/zinc/82/33/69/526823369.db2.gz BGGVIRQTGNUNAV-RUZDIDTESA-N 1 2 448.542 4.070 50 0 IIAALO O=C(C[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)NCc1[nH]nc2c1CCCCC2 ZINC000042453713 526823375 /nfs/dbraw/zinc/82/33/75/526823375.db2.gz BGGVIRQTGNUNAV-RUZDIDTESA-N 1 2 448.542 4.070 50 0 IIAALO O=S(=O)(NC[C@@H](c1cccs1)[N@@H+]1CCc2ccccc2C1)c1ccc(Cl)cc1 ZINC000022907960 527222020 /nfs/dbraw/zinc/22/20/20/527222020.db2.gz UYWPFJFEVUPMGX-FQEVSTJZSA-N 1 2 432.998 4.479 50 0 IIAALO O=S(=O)(NC[C@@H](c1cccs1)[N@H+]1CCc2ccccc2C1)c1ccc(Cl)cc1 ZINC000022907960 527222024 /nfs/dbraw/zinc/22/20/24/527222024.db2.gz UYWPFJFEVUPMGX-FQEVSTJZSA-N 1 2 432.998 4.479 50 0 IIAALO CCCc1ccc(OCc2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)o2)c(OC)c1 ZINC000004197232 535420570 /nfs/dbraw/zinc/42/05/70/535420570.db2.gz KDMUWRKNEZUEDC-UHFFFAOYSA-N 1 2 435.524 4.177 50 0 IIAALO COc1ccccc1CCNC(=O)c1cccc(C[NH+]2CCN(c3ccccc3F)CC2)c1 ZINC000034682375 555816344 /nfs/dbraw/zinc/81/63/44/555816344.db2.gz TUYSRCNGRQMRQK-UHFFFAOYSA-N 1 2 447.554 4.129 50 0 IIAALO O=C(c1cnn2c1nccc2-c1ccccc1F)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000034786458 555896594 /nfs/dbraw/zinc/89/65/94/555896594.db2.gz YTVQWDYNPKYMCD-RMKNXTFCSA-N 1 2 441.510 4.007 50 0 IIAALO COc1cc2c(cc1OC)[C@H](CNC(=O)NC(C)(C)C)[N@H+](Cc1ccccc1F)CC2 ZINC000034857367 555924543 /nfs/dbraw/zinc/92/45/43/555924543.db2.gz ZXSNLCKZVRYNCE-FQEVSTJZSA-N 1 2 429.536 4.040 50 0 IIAALO COc1cc2c(cc1OC)[C@H](CNC(=O)NC(C)(C)C)[N@@H+](Cc1ccccc1F)CC2 ZINC000034857367 555924546 /nfs/dbraw/zinc/92/45/46/555924546.db2.gz ZXSNLCKZVRYNCE-FQEVSTJZSA-N 1 2 429.536 4.040 50 0 IIAALO O=C(NCCCn1cc[nH+]c1)c1cc(-c2cccnc2)nc2ccc(Br)cc21 ZINC000006999428 556113204 /nfs/dbraw/zinc/11/32/04/556113204.db2.gz WIRXBKRBXVFRMM-UHFFFAOYSA-N 1 2 436.313 4.076 50 0 IIAALO Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCCCn1cc[nH+]c1)occ3-c1ccccc1 ZINC000008791359 556216116 /nfs/dbraw/zinc/21/61/16/556216116.db2.gz ULRCZWZWBBOJGV-UHFFFAOYSA-N 1 2 441.487 4.460 50 0 biogenic IIAALO Cc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)Nc1ccc2[nH]c(C(C)(C)C)[nH+]c2c1 ZINC000032753555 556322842 /nfs/dbraw/zinc/32/28/42/556322842.db2.gz FKWNMYKTXOULHT-UHFFFAOYSA-N 1 2 428.558 4.108 50 0 IIAALO CCCC[N@H+](Cc1cnc(S(=O)(=O)CC(C)(C)C)n1CCOC)Cc1ccccc1 ZINC000011664316 556345182 /nfs/dbraw/zinc/34/51/82/556345182.db2.gz KBQXUQHHOVFXRL-UHFFFAOYSA-N 1 2 435.634 4.152 50 0 IIAALO CCCC[N@@H+](Cc1cnc(S(=O)(=O)CC(C)(C)C)n1CCOC)Cc1ccccc1 ZINC000011664316 556345186 /nfs/dbraw/zinc/34/51/86/556345186.db2.gz KBQXUQHHOVFXRL-UHFFFAOYSA-N 1 2 435.634 4.152 50 0 IIAALO COCCn1c(=O)c2ccc(Cl)cc2nc1SCc1[nH+]ccn1Cc1ccccc1 ZINC000032778922 556352189 /nfs/dbraw/zinc/35/21/89/556352189.db2.gz XPELYTYRKLTCBL-UHFFFAOYSA-N 1 2 440.956 4.233 50 0 IIAALO CC[C@H](c1nnc(S[C@H](C)C(=O)N2CCCCCC2)n1Cc1ccccc1)[NH+](C)C ZINC000014022762 556357079 /nfs/dbraw/zinc/35/70/79/556357079.db2.gz YTJKJPNONQZPBB-UYAOXDASSA-N 1 2 429.634 4.222 50 0 IIAALO CCc1[nH+]c(C)ccc1OCC(=O)N1CCc2c3ccccc3[nH]c2[C@H]1c1ccccn1 ZINC000011936958 556379172 /nfs/dbraw/zinc/37/91/72/556379172.db2.gz JBKVFLNRXWPKAD-AREMUKBSSA-N 1 2 426.520 4.382 50 0 IIAALO CCOC(=O)C1(Cc2cccc(OC)c2)CC[NH+](Cc2nc(-c3ccccc3)no2)CC1 ZINC000012022119 556387099 /nfs/dbraw/zinc/38/70/99/556387099.db2.gz DBUHPAVXXPUWAO-UHFFFAOYSA-N 1 2 435.524 4.133 50 0 IIAALO Cc1nn(C[N@@H+]2CCC[C@@H](c3nnc4n3CCCCC4)C2)c(=S)n1C1CCCCC1 ZINC000014242295 556402884 /nfs/dbraw/zinc/40/28/84/556402884.db2.gz BQYLRVICEQEAFV-GOSISDBHSA-N 1 2 429.638 4.383 50 0 IIAALO Cc1nn(C[N@H+]2CCC[C@@H](c3nnc4n3CCCCC4)C2)c(=S)n1C1CCCCC1 ZINC000014242295 556402885 /nfs/dbraw/zinc/40/28/85/556402885.db2.gz BQYLRVICEQEAFV-GOSISDBHSA-N 1 2 429.638 4.383 50 0 IIAALO Cc1cc(NC(=O)c2ccc(C[NH+]3CCN(C(=O)c4ccco4)CC3)cc2)ccc1Cl ZINC000013112933 556465861 /nfs/dbraw/zinc/46/58/61/556465861.db2.gz GZVNURPRVTVPKZ-UHFFFAOYSA-N 1 2 437.927 4.452 50 0 IIAALO NC(=O)Nc1ccc(C(=O)N2CC[NH+](Cc3ccc(-c4ccccc4F)s3)CC2)cc1 ZINC000029256445 556470930 /nfs/dbraw/zinc/47/09/30/556470930.db2.gz ROTMZTMEINPFAH-UHFFFAOYSA-N 1 2 438.528 4.003 50 0 IIAALO Cc1ccc(-n2ncc(C(=O)N3CC[NH+](Cc4ccsc4)CC3)c2C(F)(F)F)cc1 ZINC000029552756 556477947 /nfs/dbraw/zinc/47/79/47/556477947.db2.gz VLCJXYPMVUYGFV-UHFFFAOYSA-N 1 2 434.487 4.219 50 0 IIAALO O=C(NCCn1cc[nH+]c1)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c21 ZINC000015003502 556480820 /nfs/dbraw/zinc/48/08/20/556480820.db2.gz UTYORODUTJTOTI-UHFFFAOYSA-N 1 2 442.523 4.030 50 0 IIAALO C[N@@H+]1C[C@@H](c2ccccc2Cl)[C@@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000013132776 556481057 /nfs/dbraw/zinc/48/10/57/556481057.db2.gz OXKPSTZIEWTELD-AFWDCEBSSA-N 1 2 444.918 4.478 50 0 IIAALO C[N@H+]1C[C@@H](c2ccccc2Cl)[C@@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000013132776 556481058 /nfs/dbraw/zinc/48/10/58/556481058.db2.gz OXKPSTZIEWTELD-AFWDCEBSSA-N 1 2 444.918 4.478 50 0 IIAALO C[N@@H+](Cc1nc(=O)c2c(-c3ccc(F)cc3)csc2[nH]1)C[C@@H]1COc2ccccc2O1 ZINC000013163864 556494772 /nfs/dbraw/zinc/49/47/72/556494772.db2.gz UTERPTKGIAGRML-MRXNPFEDSA-N 1 2 437.496 4.063 50 0 IIAALO C[N@H+](Cc1nc(=O)c2c(-c3ccc(F)cc3)csc2[nH]1)C[C@@H]1COc2ccccc2O1 ZINC000013163864 556494777 /nfs/dbraw/zinc/49/47/77/556494777.db2.gz UTERPTKGIAGRML-MRXNPFEDSA-N 1 2 437.496 4.063 50 0 IIAALO Cc1noc2nc(-c3cccs3)cc(C(=O)NCc3ccccc3Cn3cc[nH+]c3)c12 ZINC000032882552 556509046 /nfs/dbraw/zinc/50/90/46/556509046.db2.gz VSXZQUSSKVTNQW-UHFFFAOYSA-N 1 2 429.505 4.435 50 0 IIAALO Cc1cc(N2CCN(C(=O)c3ccccc3NC(=O)c3cccs3)CC2)nc(C(C)C)[nH+]1 ZINC000032907407 556559097 /nfs/dbraw/zinc/55/90/97/556559097.db2.gz WQLYLMASKVKTEL-UHFFFAOYSA-N 1 2 449.580 4.185 50 0 IIAALO Cc1cccn2cc(COc3ccccc3C(=O)NCc3nc4c(s3)CCCC4)[nH+]c12 ZINC000072309911 556577564 /nfs/dbraw/zinc/57/75/64/556577564.db2.gz JPCKXZXWVSZBOR-UHFFFAOYSA-N 1 2 432.549 4.487 50 0 IIAALO CC(C)C[C@]1(c2ccccc2)NC(=O)N(C[N@H+](C)CCOc2ccc(Cl)cc2)C1=O ZINC000016046884 556580324 /nfs/dbraw/zinc/58/03/24/556580324.db2.gz IBBQZNSIQDMLMX-HSZRJFAPSA-N 1 2 429.948 4.102 50 0 IIAALO CC(C)C[C@]1(c2ccccc2)NC(=O)N(C[N@@H+](C)CCOc2ccc(Cl)cc2)C1=O ZINC000016046884 556580327 /nfs/dbraw/zinc/58/03/27/556580327.db2.gz IBBQZNSIQDMLMX-HSZRJFAPSA-N 1 2 429.948 4.102 50 0 IIAALO COc1ccccc1[C@H]1C[N@H+](CC(=O)NCc2cccc(F)c2F)Cc2ccccc2O1 ZINC000039413275 556628901 /nfs/dbraw/zinc/62/89/01/556628901.db2.gz SKJRQVCPRJUNMF-HSZRJFAPSA-N 1 2 438.474 4.226 50 0 IIAALO COc1ccccc1[C@H]1C[N@@H+](CC(=O)NCc2cccc(F)c2F)Cc2ccccc2O1 ZINC000039413275 556628904 /nfs/dbraw/zinc/62/89/04/556628904.db2.gz SKJRQVCPRJUNMF-HSZRJFAPSA-N 1 2 438.474 4.226 50 0 IIAALO O=C(Nc1cc(C(=O)NC2CCN(c3cccc[nH+]3)CC2)ccc1Cl)c1cccs1 ZINC000032930275 556670590 /nfs/dbraw/zinc/67/05/90/556670590.db2.gz OPAPMTQKADYWTN-UHFFFAOYSA-N 1 2 440.956 4.448 50 0 IIAALO COc1ccc(CNc2c(C(=O)N3CCSCC3)c[nH+]c3ccc(F)cc32)cc1OC ZINC000072328495 556725831 /nfs/dbraw/zinc/72/58/31/556725831.db2.gz XXZFSRCJZJDIBT-UHFFFAOYSA-N 1 2 441.528 4.192 50 0 IIAALO COc1ccc(-c2noc(C[N@H+](C)Cc3cccc(C(F)(F)F)c3)n2)c(OC)c1OC ZINC000055089120 556733952 /nfs/dbraw/zinc/73/39/52/556733952.db2.gz CRZRRYKYWIUMDQ-UHFFFAOYSA-N 1 2 437.418 4.413 50 0 IIAALO COc1ccc(-c2noc(C[N@@H+](C)Cc3cccc(C(F)(F)F)c3)n2)c(OC)c1OC ZINC000055089120 556733955 /nfs/dbraw/zinc/73/39/55/556733955.db2.gz CRZRRYKYWIUMDQ-UHFFFAOYSA-N 1 2 437.418 4.413 50 0 IIAALO Clc1ccccc1-n1cc(-c2ccccc2)c2c1ncnc2NCC[NH+]1CCOCC1 ZINC000021798072 556815674 /nfs/dbraw/zinc/81/56/74/556815674.db2.gz LYPICRLTPXBDQD-UHFFFAOYSA-N 1 2 433.943 4.485 50 0 IIAALO O=C(COc1ccccc1)N(CCC[NH+]1CCOCC1)c1nc2ccc(Cl)cc2s1 ZINC000022997674 556838581 /nfs/dbraw/zinc/83/85/81/556838581.db2.gz MBXOSLQMKVJZKK-UHFFFAOYSA-N 1 2 445.972 4.084 50 0 IIAALO CN(C(=O)CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)c1ccccc1 ZINC000008723996 556843464 /nfs/dbraw/zinc/84/34/64/556843464.db2.gz PJCPBZOBXKBVBR-UHFFFAOYSA-N 1 2 435.597 4.067 50 0 IIAALO Cc1cc(C)n(-c2cc(N3CCN(C(=O)Nc4ccc5ccccc5c4)CC3)[nH+]c(C)n2)n1 ZINC000067613887 556844443 /nfs/dbraw/zinc/84/44/43/556844443.db2.gz DXAODRQFMGBHJF-UHFFFAOYSA-N 1 2 441.539 4.095 50 0 IIAALO Cc1ccc(CNC(=O)[C@@H]2CCCN(c3[nH]c4ccc(Br)cc4[nH+]3)C2)cc1 ZINC000033071276 556851568 /nfs/dbraw/zinc/85/15/68/556851568.db2.gz MBAXTMRTIQAUEO-MRXNPFEDSA-N 1 2 427.346 4.167 50 0 IIAALO O=C(NCCn1c(CCc2ccccc2)[nH+]c2ccccc21)Nc1ccc2c(c1)OCO2 ZINC000033252164 556892632 /nfs/dbraw/zinc/89/26/32/556892632.db2.gz JFWFRDCFPDHBFJ-UHFFFAOYSA-N 1 2 428.492 4.372 50 0 IIAALO COc1ccc(C[NH+]2CCN(C(=O)c3ccccc3OC)CC2)cc1OCc1ccccc1 ZINC000019790113 556914819 /nfs/dbraw/zinc/91/48/19/556914819.db2.gz CAFOWMPGJHMVTJ-UHFFFAOYSA-N 1 2 446.547 4.241 50 0 IIAALO O=c1c2sc(-c3ccc(F)cc3)cc2nc(SCC[NH+]2CCOCC2)n1C1CC1 ZINC000019797160 556916542 /nfs/dbraw/zinc/91/65/42/556916542.db2.gz DURMYCOPRRRPFI-UHFFFAOYSA-N 1 2 431.558 4.023 50 0 IIAALO O=C(NC[C@@H](c1cccc2ccccc21)[NH+]1CCOCC1)c1cccc(Br)c1 ZINC000023106451 557001225 /nfs/dbraw/zinc/00/12/25/557001225.db2.gz SFAAWGJHWLICPL-QFIPXVFZSA-N 1 2 439.353 4.406 50 0 IIAALO C[C@H](c1ccc(-n2cncn2)cc1)[N@H+](C)Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000017305932 557052353 /nfs/dbraw/zinc/05/23/53/557052353.db2.gz LBXCMNHCYKDKLA-MRXNPFEDSA-N 1 2 442.548 4.425 50 0 IIAALO C[C@H](c1ccc(-n2cncn2)cc1)[N@@H+](C)Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000017305932 557052356 /nfs/dbraw/zinc/05/23/56/557052356.db2.gz LBXCMNHCYKDKLA-MRXNPFEDSA-N 1 2 442.548 4.425 50 0 IIAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1ccc(OCc2cn3cc(C)ccc3n2)cc1 ZINC000010891809 557073263 /nfs/dbraw/zinc/07/32/63/557073263.db2.gz SGZOUTWLZLFOPL-UHFFFAOYSA-N 1 2 439.519 4.310 50 0 IIAALO CCn1cnn(CN2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1=S ZINC000023250596 557078607 /nfs/dbraw/zinc/07/86/07/557078607.db2.gz SGGHROGEFHQEBY-UHFFFAOYSA-N 1 2 429.540 4.077 50 0 IIAALO COc1ccc(Cl)cc1NC(=O)CSc1nnc(CCc2[nH]c3ccccc3[nH+]2)o1 ZINC000049028997 557088606 /nfs/dbraw/zinc/08/86/06/557088606.db2.gz IFJMNWWWKDDUBN-UHFFFAOYSA-N 1 2 443.916 4.124 50 0 IIAALO Cc1ccc(-c2csc3[nH]c(C[N@@H+](C)Cc4ccc5c(c4)OCO5)nc(=O)c23)s1 ZINC000023955797 557127608 /nfs/dbraw/zinc/12/76/08/557127608.db2.gz CLEUTMKDBOOZTJ-UHFFFAOYSA-N 1 2 425.535 4.382 50 0 IIAALO Cc1ccc(-c2csc3[nH]c(C[N@H+](C)Cc4ccc5c(c4)OCO5)nc(=O)c23)s1 ZINC000023955797 557127612 /nfs/dbraw/zinc/12/76/12/557127612.db2.gz CLEUTMKDBOOZTJ-UHFFFAOYSA-N 1 2 425.535 4.382 50 0 IIAALO COc1ccc(C2=NN(C(=O)C[N@@H+]3CCC[C@H](C(F)(F)F)C3)[C@@H](c3ccco3)C2)cc1 ZINC000023992409 557130477 /nfs/dbraw/zinc/13/04/77/557130477.db2.gz GKMAPZZLSYXNRP-QFBILLFUSA-N 1 2 435.446 4.240 50 0 IIAALO COc1ccc(C2=NN(C(=O)C[N@H+]3CCC[C@H](C(F)(F)F)C3)[C@@H](c3ccco3)C2)cc1 ZINC000023992409 557130480 /nfs/dbraw/zinc/13/04/80/557130480.db2.gz GKMAPZZLSYXNRP-QFBILLFUSA-N 1 2 435.446 4.240 50 0 IIAALO COc1ccc(-n2c(SCC[NH+]3CCOCC3)nnc2-c2ccccc2Cl)cc1 ZINC000024334312 557144219 /nfs/dbraw/zinc/14/42/19/557144219.db2.gz FIDRBUWWYNCSKW-UHFFFAOYSA-N 1 2 430.961 4.021 50 0 IIAALO COc1cc(C[N@H+](CCS(=O)(=O)c2ccc(Cl)cc2)C2CC2)ccc1OC(F)F ZINC000024337718 557144532 /nfs/dbraw/zinc/14/45/32/557144532.db2.gz BYGXMMQYUPVHBC-UHFFFAOYSA-N 1 2 445.915 4.388 50 0 IIAALO COc1cc(C[N@@H+](CCS(=O)(=O)c2ccc(Cl)cc2)C2CC2)ccc1OC(F)F ZINC000024337718 557144534 /nfs/dbraw/zinc/14/45/34/557144534.db2.gz BYGXMMQYUPVHBC-UHFFFAOYSA-N 1 2 445.915 4.388 50 0 IIAALO C[C@@H](Oc1ccc(Br)cc1)C(=O)N1CCC[C@@H](c2[nH+]cc3n2CCCC3)C1 ZINC000225711206 557767333 /nfs/dbraw/zinc/76/73/33/557767333.db2.gz YGFRAVYEDXRKIC-HZPDHXFCSA-N 1 2 432.362 4.155 50 0 IIAALO Cc1cc(C)c(NC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2c2[nH+]ccn2C)c(C)c1 ZINC000241515717 557846660 /nfs/dbraw/zinc/84/66/60/557846660.db2.gz OHKVTKVWSIDIIO-SFHVURJKSA-N 1 2 427.549 4.171 50 0 IIAALO C[C@@H](c1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000003379363 562935061 /nfs/dbraw/zinc/93/50/61/562935061.db2.gz KYWRYMXCLAIPQA-HNNXBMFYSA-N 1 2 441.988 4.225 50 0 IIAALO Cc1c2cc3c(cc2oc(=O)c1CCC(=O)NCCCn1cc[nH+]c1)oc1c3CCCC1 ZINC000008791861 562964243 /nfs/dbraw/zinc/96/42/43/562964243.db2.gz POMGXFJJUDSWMP-UHFFFAOYSA-N 1 2 433.508 4.062 50 0 biogenic IIAALO COc1ccccc1N1CC[NH+]([C@H](c2cccs2)[C@@H](C)NC(=O)c2ccco2)CC1 ZINC000020289787 563024473 /nfs/dbraw/zinc/02/44/73/563024473.db2.gz MZLRVIBSEQHNCE-VGSWGCGISA-N 1 2 425.554 4.032 50 0 IIAALO O=C(NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 ZINC000058136007 563143391 /nfs/dbraw/zinc/14/33/91/563143391.db2.gz GTTTWLWTAGZCEL-HSZRJFAPSA-N 1 2 438.934 4.167 50 0 IIAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=S)Nc2ccc(OC(F)(F)F)cc2)cc1 ZINC000018946563 568628995 /nfs/dbraw/zinc/62/89/95/568628995.db2.gz XTYAIOGOUHRCKC-IBGZPJMESA-N 1 2 439.503 4.254 50 0 IIAALO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(Cn3cc[nH+]c3)c2)cc1 ZINC000025182936 568648229 /nfs/dbraw/zinc/64/82/29/568648229.db2.gz KKMLTWOYJBYYIZ-UHFFFAOYSA-N 1 2 446.532 4.009 50 0 IIAALO COc1ccc2c(CN3CC[NH+]([C@H](C)c4nc5ccccc5s4)CC3)cc(=O)oc2c1 ZINC000084667958 568799841 /nfs/dbraw/zinc/79/98/41/568799841.db2.gz GSNXRIWPUOPPFQ-MRXNPFEDSA-N 1 2 435.549 4.290 50 0 IIAALO COc1ccc2c(C[NH+]3CCN([C@H](C)c4nc5ccccc5s4)CC3)cc(=O)oc2c1 ZINC000084667958 568799843 /nfs/dbraw/zinc/79/98/43/568799843.db2.gz GSNXRIWPUOPPFQ-MRXNPFEDSA-N 1 2 435.549 4.290 50 0 IIAALO Cc1ccc(-n2ncc(C(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)c2-n2cccc2)cc1 ZINC000015681288 568806507 /nfs/dbraw/zinc/80/65/07/568806507.db2.gz QXPJXRPNLFCBPE-UHFFFAOYSA-N 1 2 441.535 4.056 50 0 IIAALO CNC(=O)c1cc(C(=O)c2ccc3[nH]c(Nc4cccc(C(F)(F)F)c4)[nH+]c3c2)ccn1 ZINC000085393787 568817049 /nfs/dbraw/zinc/81/70/49/568817049.db2.gz DZMJDXYSAYRNBD-UHFFFAOYSA-N 1 2 439.397 4.311 50 0 IIAALO CNC(=O)c1cc(C(=O)c2ccc3[nH+]c(Nc4cccc(C(F)(F)F)c4)[nH]c3c2)ccn1 ZINC000085393787 568817051 /nfs/dbraw/zinc/81/70/51/568817051.db2.gz DZMJDXYSAYRNBD-UHFFFAOYSA-N 1 2 439.397 4.311 50 0 IIAALO O=C(NC[C@H](c1cccnc1)[N@@H+]1CCc2ccccc2C1)c1cccc(Br)c1 ZINC000015882563 568857088 /nfs/dbraw/zinc/85/70/88/568857088.db2.gz MAADQSNEAAVTBB-JOCHJYFZSA-N 1 2 436.353 4.374 50 0 IIAALO O=C(NC[C@H](c1cccnc1)[N@H+]1CCc2ccccc2C1)c1cccc(Br)c1 ZINC000015882563 568857090 /nfs/dbraw/zinc/85/70/90/568857090.db2.gz MAADQSNEAAVTBB-JOCHJYFZSA-N 1 2 436.353 4.374 50 0 IIAALO CC[N@@H+](CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)C[C@@H]1COc2ccccc2O1 ZINC000012941037 568869679 /nfs/dbraw/zinc/86/96/79/568869679.db2.gz ZMBVXMVVPJMJME-HXUWFJFHSA-N 1 2 445.519 4.039 50 0 IIAALO CC[N@H+](CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)C[C@@H]1COc2ccccc2O1 ZINC000012941037 568869682 /nfs/dbraw/zinc/86/96/82/568869682.db2.gz ZMBVXMVVPJMJME-HXUWFJFHSA-N 1 2 445.519 4.039 50 0 IIAALO O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000053517372 568876457 /nfs/dbraw/zinc/87/64/57/568876457.db2.gz WHVZHYBQARIWIF-DEOSSOPVSA-N 1 2 444.510 4.486 50 0 IIAALO COc1cc(OC)cc(C(=O)N(CCCn2cc[nH+]c2)c2nc3c(cccc3F)s2)c1 ZINC000010337710 568884381 /nfs/dbraw/zinc/88/43/81/568884381.db2.gz QSFMOMPMSUHHNE-UHFFFAOYSA-N 1 2 440.500 4.386 50 0 IIAALO Cc1ccc(NC(=O)N2CCN(c3cc(Nc4ccccn4)nc(C)[nH+]3)CC2)c(Cl)c1 ZINC000090608010 568890798 /nfs/dbraw/zinc/89/07/98/568890798.db2.gz VPYLEHIXESBFGX-UHFFFAOYSA-N 1 2 437.935 4.240 50 0 IIAALO CCN(CC)C(=O)c1cccc(NC(=O)C[N@H+](C)Cc2ccc(Br)s2)c1 ZINC000013001940 568898321 /nfs/dbraw/zinc/89/83/21/568898321.db2.gz VEPQJEUKMSUEMB-UHFFFAOYSA-N 1 2 438.391 4.063 50 0 IIAALO CCN(CC)C(=O)c1cccc(NC(=O)C[N@@H+](C)Cc2ccc(Br)s2)c1 ZINC000013001940 568898322 /nfs/dbraw/zinc/89/83/22/568898322.db2.gz VEPQJEUKMSUEMB-UHFFFAOYSA-N 1 2 438.391 4.063 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](C)[N@@H+]([C@H]1CC(=O)N(c3cccc4ccccc43)C1=O)CC2 ZINC000245329227 568915317 /nfs/dbraw/zinc/91/53/17/568915317.db2.gz YJJJOTODILVMKC-ZHRRBRCNSA-N 1 2 430.504 4.108 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](C)[N@H+]([C@H]1CC(=O)N(c3cccc4ccccc43)C1=O)CC2 ZINC000245329227 568915320 /nfs/dbraw/zinc/91/53/20/568915320.db2.gz YJJJOTODILVMKC-ZHRRBRCNSA-N 1 2 430.504 4.108 50 0 IIAALO O=C(CSc1nc2cc(Cl)ccc2s1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000026911113 568924424 /nfs/dbraw/zinc/92/44/24/568924424.db2.gz NPRAMQSQWBAGQG-UHFFFAOYSA-N 1 2 448.013 4.190 50 0 IIAALO Cc1cc(C)cc(OCc2nc(CN(CC[NH+]3CCOCC3)C(=O)CC(C)C)cs2)c1 ZINC000036105173 568953335 /nfs/dbraw/zinc/95/33/35/568953335.db2.gz YTICXDOHWUCNOS-UHFFFAOYSA-N 1 2 445.629 4.046 50 0 IIAALO CCOc1ccc(S(=O)(=O)NCCn2c(CCc3ccccc3)[nH+]c3ccccc32)cc1 ZINC000064888180 568979346 /nfs/dbraw/zinc/97/93/46/568979346.db2.gz LCQADXKWYJDJAB-UHFFFAOYSA-N 1 2 449.576 4.199 50 0 IIAALO CC(C)CCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000036254554 568984854 /nfs/dbraw/zinc/98/48/54/568984854.db2.gz SNRUXQQKZWQKNW-DEOSSOPVSA-N 1 2 441.660 4.463 50 0 IIAALO CN(Cc1ccc(OC(F)F)cc1)C(=O)C[N@H+](C)Cc1csc(Br)c1 ZINC000064994191 569085165 /nfs/dbraw/zinc/08/51/65/569085165.db2.gz ODUYJVUSMKOTDN-UHFFFAOYSA-N 1 2 433.318 4.202 50 0 IIAALO CN(Cc1ccc(OC(F)F)cc1)C(=O)C[N@@H+](C)Cc1csc(Br)c1 ZINC000064994191 569085166 /nfs/dbraw/zinc/08/51/66/569085166.db2.gz ODUYJVUSMKOTDN-UHFFFAOYSA-N 1 2 433.318 4.202 50 0 IIAALO CCc1[nH+]c2ccccc2n1CC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1 ZINC000036779257 569137882 /nfs/dbraw/zinc/13/78/82/569137882.db2.gz IDFNXQASFCMZHB-UHFFFAOYSA-N 1 2 428.492 4.498 50 0 IIAALO CC(C)C(=O)N(C)Cc1nn(-c2ccc(F)cc2)c2c1C[N@H+](Cc1ccccc1F)CC2 ZINC000037377927 569186707 /nfs/dbraw/zinc/18/67/07/569186707.db2.gz IREWGIQBFVUQNM-UHFFFAOYSA-N 1 2 438.522 4.323 50 0 IIAALO CC(C)C(=O)N(C)Cc1nn(-c2ccc(F)cc2)c2c1C[N@@H+](Cc1ccccc1F)CC2 ZINC000037377927 569186709 /nfs/dbraw/zinc/18/67/09/569186709.db2.gz IREWGIQBFVUQNM-UHFFFAOYSA-N 1 2 438.522 4.323 50 0 IIAALO CC(C)CC(=O)N1CC[NH+](CCN2C(=O)[C@H](C)S[C@H]2c2ccc(C(C)(C)C)cc2)CC1 ZINC000037438126 569196432 /nfs/dbraw/zinc/19/64/32/569196432.db2.gz VRZNRFNTVXMUTN-CYFREDJKSA-N 1 2 445.673 4.137 50 0 IIAALO Cc1c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)sc2ncnc(N3CCCC[C@@H]3C)c12 ZINC000027534519 569267779 /nfs/dbraw/zinc/26/77/79/569267779.db2.gz XFYFNXBZZGXZTI-SFHVURJKSA-N 1 2 449.624 4.337 50 0 IIAALO C[C@@H]1C[N@@H+](Cc2ccccc2NC(=O)NCc2nccn2CCc2ccccc2)C[C@H](C)O1 ZINC000079051642 569323408 /nfs/dbraw/zinc/32/34/08/569323408.db2.gz QQLKWDINHJNPFF-OYRHEFFESA-N 1 2 447.583 4.057 50 0 IIAALO C[C@@H]1C[N@H+](Cc2ccccc2NC(=O)NCc2nccn2CCc2ccccc2)C[C@H](C)O1 ZINC000079051642 569323411 /nfs/dbraw/zinc/32/34/11/569323411.db2.gz QQLKWDINHJNPFF-OYRHEFFESA-N 1 2 447.583 4.057 50 0 IIAALO CCC[C@@H]1CN(Cc2nnc(-c3ccccc3)o2)CC[N@@H+]1Cc1nnc(-c2ccccc2)o1 ZINC000079058983 569323802 /nfs/dbraw/zinc/32/38/02/569323802.db2.gz DOWITSSNOUINAN-OAQYLSRUSA-N 1 2 444.539 4.273 50 0 IIAALO CCC[C@@H]1CN(Cc2nnc(-c3ccccc3)o2)CC[N@H+]1Cc1nnc(-c2ccccc2)o1 ZINC000079058983 569323803 /nfs/dbraw/zinc/32/38/03/569323803.db2.gz DOWITSSNOUINAN-OAQYLSRUSA-N 1 2 444.539 4.273 50 0 IIAALO CCC[C@@H]1C[N@H+](Cc2nnc(-c3ccccc3)o2)CCN1Cc1nnc(-c2ccccc2)o1 ZINC000079058983 569323804 /nfs/dbraw/zinc/32/38/04/569323804.db2.gz DOWITSSNOUINAN-OAQYLSRUSA-N 1 2 444.539 4.273 50 0 IIAALO CCC[C@@H]1C[N@@H+](Cc2nnc(-c3ccccc3)o2)CCN1Cc1nnc(-c2ccccc2)o1 ZINC000079058983 569323805 /nfs/dbraw/zinc/32/38/05/569323805.db2.gz DOWITSSNOUINAN-OAQYLSRUSA-N 1 2 444.539 4.273 50 0 IIAALO C[N@H+](CC(=O)Nc1ccccc1OC(F)F)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000095356873 569362141 /nfs/dbraw/zinc/36/21/41/569362141.db2.gz IKVIVPYVYSTGPV-YJBOKZPZSA-N 1 2 431.266 4.123 50 0 IIAALO C[N@@H+](CC(=O)Nc1ccccc1OC(F)F)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000095356873 569362142 /nfs/dbraw/zinc/36/21/42/569362142.db2.gz IKVIVPYVYSTGPV-YJBOKZPZSA-N 1 2 431.266 4.123 50 0 IIAALO COc1ccc(-c2nc(C[NH+]3CCN(c4nc(C)cc(C(F)(F)F)n4)CC3)cs2)cc1 ZINC000095469183 569371411 /nfs/dbraw/zinc/37/14/11/569371411.db2.gz OJDFSOOBDMXWLH-UHFFFAOYSA-N 1 2 449.502 4.258 50 0 IIAALO CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)C(C)C)CC2)c1Cc1cccc(Cl)c1 ZINC000096316844 569392831 /nfs/dbraw/zinc/39/28/31/569392831.db2.gz VPOTVQQFESNDIK-UHFFFAOYSA-N 1 2 426.992 4.465 50 0 IIAALO CCCS(=O)(=O)N1CCN(c2nc([C@@H](C)CC)[nH+]c(C)c2Cc2cccc(C)c2)CC1 ZINC000096317484 569393533 /nfs/dbraw/zinc/39/35/33/569393533.db2.gz JVVVFKSYPYCTEN-IBGZPJMESA-N 1 2 444.645 4.060 50 0 IIAALO CCCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](CC)[NH+](C)C ZINC000002663350 569416355 /nfs/dbraw/zinc/41/63/55/569416355.db2.gz AXXRNMMNMHIYJR-MRXNPFEDSA-N 1 2 440.013 4.484 50 0 IIAALO O=C(C[NH+]1CCC(O)CC1)N(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000029122285 569427255 /nfs/dbraw/zinc/42/72/55/569427255.db2.gz BEGNKAAUMHPGLW-UHFFFAOYSA-N 1 2 441.984 4.453 50 0 IIAALO O=c1cc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)occ1OCc1ccccc1F ZINC000056949979 569428425 /nfs/dbraw/zinc/42/84/25/569428425.db2.gz URBXWANBFHGCRM-UHFFFAOYSA-N 1 2 428.891 4.334 50 0 IIAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3cc4cc(Cl)ccc4nc3C)CC2)cc1 ZINC000029700759 569431715 /nfs/dbraw/zinc/43/17/15/569431715.db2.gz MRJMUKLFMHVKTO-UHFFFAOYSA-N 1 2 439.943 4.042 50 0 IIAALO COc1ccc(Br)cc1C[N@H+](C)CC(=O)Nc1cc(C)nn1-c1ccccc1 ZINC000008752950 569473614 /nfs/dbraw/zinc/47/36/14/569473614.db2.gz UZNXYIAPQVBMFK-UHFFFAOYSA-N 1 2 443.345 4.022 50 0 IIAALO COc1ccc(Br)cc1C[N@@H+](C)CC(=O)Nc1cc(C)nn1-c1ccccc1 ZINC000008752950 569473615 /nfs/dbraw/zinc/47/36/15/569473615.db2.gz UZNXYIAPQVBMFK-UHFFFAOYSA-N 1 2 443.345 4.022 50 0 IIAALO Cc1c2occ(-c3ccccc3)c2cc2c(C)c(CC(=O)NCCc3c[nH+]c[nH]3)c(=O)oc12 ZINC000008764536 569474613 /nfs/dbraw/zinc/47/46/13/569474613.db2.gz GPZYSNXDSSEGOJ-UHFFFAOYSA-N 1 2 441.487 4.448 50 0 biogenic IIAALO Cc1c2occ(-c3ccccc3)c2cc2c(C)c(CC(=O)NCCc3c[nH]c[nH+]3)c(=O)oc12 ZINC000008764536 569474614 /nfs/dbraw/zinc/47/46/14/569474614.db2.gz GPZYSNXDSSEGOJ-UHFFFAOYSA-N 1 2 441.487 4.448 50 0 biogenic IIAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O ZINC000008775749 569475354 /nfs/dbraw/zinc/47/53/54/569475354.db2.gz HKKIHABPQHKNRT-DEOSSOPVSA-N 1 2 425.488 4.229 50 0 IIAALO O=S(=O)(c1nc(-c2ccccc2)oc1NCCCn1cc[nH+]c1)c1ccc(F)cc1 ZINC000008844602 569478634 /nfs/dbraw/zinc/47/86/34/569478634.db2.gz LJYDAKNHMXUBMA-UHFFFAOYSA-N 1 2 426.473 4.012 50 0 IIAALO COc1cccc(-c2nc(C(=O)NCCCn3cc[nH+]c3)cc3c4ccccc4[nH]c32)c1 ZINC000008918540 569486288 /nfs/dbraw/zinc/48/62/88/569486288.db2.gz NYJLQOCWGWWQNM-UHFFFAOYSA-N 1 2 425.492 4.408 50 0 biogenic IIAALO O=C(C[N@@H+]1CCC[C@H](C(=O)Nc2nccs2)C1)Nc1ccc(Cl)cc1C(F)(F)F ZINC000040149646 569492541 /nfs/dbraw/zinc/49/25/41/569492541.db2.gz YKQFDMMGKYTJRW-NSHDSACASA-N 1 2 446.882 4.105 50 0 IIAALO O=C(C[N@H+]1CCC[C@H](C(=O)Nc2nccs2)C1)Nc1ccc(Cl)cc1C(F)(F)F ZINC000040149646 569492542 /nfs/dbraw/zinc/49/25/42/569492542.db2.gz YKQFDMMGKYTJRW-NSHDSACASA-N 1 2 446.882 4.105 50 0 IIAALO CC[C@H](C)c1ccccc1NC(=O)[C@H](C)N1CC[NH+](Cc2cc(OC)ccc2OC)CC1 ZINC000040161179 569495151 /nfs/dbraw/zinc/49/51/51/569495151.db2.gz CDGNFSDFIPZGQJ-PMACEKPBSA-N 1 2 439.600 4.362 50 0 IIAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000009245093 569515243 /nfs/dbraw/zinc/51/52/43/569515243.db2.gz XPPXXIGPODRBGD-NRFANRHFSA-N 1 2 432.524 4.036 50 0 IIAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000009245093 569515244 /nfs/dbraw/zinc/51/52/44/569515244.db2.gz XPPXXIGPODRBGD-NRFANRHFSA-N 1 2 432.524 4.036 50 0 IIAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)n1 ZINC000009572499 569547803 /nfs/dbraw/zinc/54/78/03/569547803.db2.gz BPDJVFICKDWMLV-UHFFFAOYSA-N 1 2 425.558 4.484 50 0 IIAALO Cn1cc[nH+]c1[C@H](NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2)c1ccc(Cl)cc1 ZINC000009679955 569559903 /nfs/dbraw/zinc/55/99/03/569559903.db2.gz AENKDKUZEQLUSB-OAQYLSRUSA-N 1 2 449.917 4.406 50 0 IIAALO CSc1ncc(C(=O)Nc2nc(C[NH+]3CCCCC3)cs2)n1-c1ccc(F)cc1 ZINC000009986405 569576744 /nfs/dbraw/zinc/57/67/44/569576744.db2.gz JSMSLSNFGDPDHH-UHFFFAOYSA-N 1 2 431.562 4.428 50 0 IIAALO O=C(NCCCn1cc[nH+]c1)c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1 ZINC000010313235 569580901 /nfs/dbraw/zinc/58/09/01/569580901.db2.gz AAZICGPBDDFZSJ-UHFFFAOYSA-N 1 2 438.531 4.474 50 0 IIAALO CCSc1nnc(NC(=O)C[NH+]2CCC(COCc3ccc(Cl)cc3)CC2)s1 ZINC000077191614 569585955 /nfs/dbraw/zinc/58/59/55/569585955.db2.gz UWMLPMCWFFLKTJ-UHFFFAOYSA-N 1 2 441.022 4.171 50 0 IIAALO O=C(OCC[NH+]1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1 ZINC000008773027 132294018 /nfs/dbraw/zinc/29/40/18/132294018.db2.gz IRJZPIPAOZMAHP-UHFFFAOYSA-N 1 2 448.272 4.386 50 0 IIAALO O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009501700 132319595 /nfs/dbraw/zinc/31/95/95/132319595.db2.gz NYGWUYVZYPQYQU-VAWYXSNFSA-N 1 2 441.560 4.358 50 0 IIAALO CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@H](NC(=O)CCc2cn3ccccc3[nH+]2)C1 ZINC000012317479 520574098 /nfs/dbraw/zinc/57/40/98/520574098.db2.gz PTLSCIPJMKPSQR-OAQYLSRUSA-N 1 2 431.515 4.422 50 0 IIAALO CCOc1ccc([C@@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000022626886 521232583 /nfs/dbraw/zinc/23/25/83/521232583.db2.gz AERJMQZLTZANDA-NRFANRHFSA-N 1 2 449.580 4.115 50 0 IIAALO CC[NH+]1CCN(C(=O)[C@@H](C)Sc2ncnc3scc(-c4ccc(F)cc4)c32)CC1 ZINC000012820791 521666117 /nfs/dbraw/zinc/66/61/17/521666117.db2.gz FSYXPRDCOPJCOS-CQSZACIVSA-N 1 2 430.574 4.142 50 0 IIAALO CC[NH+]1CCN(C(=O)[C@H](C)Sc2ncnc3scc(-c4ccc(F)cc4)c32)CC1 ZINC000012820795 521667958 /nfs/dbraw/zinc/66/79/58/521667958.db2.gz FSYXPRDCOPJCOS-AWEZNQCLSA-N 1 2 430.574 4.142 50 0 IIAALO CC[C@@H](C)CN1C(=O)[C@@H](CC(C)C)[NH2+]C12CCN(C(=S)Nc1ccc(OC)cc1)CC2 ZINC000036032772 521988961 /nfs/dbraw/zinc/98/89/61/521988961.db2.gz WZGJFACLXMUYNI-WIYYLYMNSA-N 1 2 446.661 4.077 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)Cc1ccccc1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036040799 523037537 /nfs/dbraw/zinc/03/75/37/523037537.db2.gz HQWZTOQWKMUPRJ-XMMPIXPASA-N 1 2 448.538 4.301 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)Cc1ccccc1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036040799 523037546 /nfs/dbraw/zinc/03/75/46/523037546.db2.gz HQWZTOQWKMUPRJ-XMMPIXPASA-N 1 2 448.538 4.301 50 0 IIAALO COc1cc2nc(-c3ccccc3)nc(N3CCN(c4cccc[nH+]4)CC3)c2cc1OC ZINC000012798826 523061430 /nfs/dbraw/zinc/06/14/30/523061430.db2.gz SLUTYPBZHBYLQR-UHFFFAOYSA-N 1 2 427.508 4.036 50 0 IIAALO CCc1cc(N(C)C2CCCCC2)nc(SCc2cccc(C(=O)NCCOC)c2)[nH+]1 ZINC000036038555 523787428 /nfs/dbraw/zinc/78/74/28/523787428.db2.gz VWPNMCZWGTYPFP-UHFFFAOYSA-N 1 2 442.629 4.476 50 0 IIAALO COc1ccc(C2=NN(C(=O)C[N@@H+]3CCC[C@H]3c3cccn3C)[C@H](c3ccco3)C2)cc1 ZINC000035277719 523875816 /nfs/dbraw/zinc/87/58/16/523875816.db2.gz SJAHRBUXNUSHEQ-GOTSBHOMSA-N 1 2 432.524 4.142 50 0 IIAALO COc1ccc(C2=NN(C(=O)C[N@H+]3CCC[C@H]3c3cccn3C)[C@H](c3ccco3)C2)cc1 ZINC000035277719 523875822 /nfs/dbraw/zinc/87/58/22/523875822.db2.gz SJAHRBUXNUSHEQ-GOTSBHOMSA-N 1 2 432.524 4.142 50 0 IIAALO CCc1ccc(Cl)c(CC)c1NC(=O)CN1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC000012777350 523953020 /nfs/dbraw/zinc/95/30/20/523953020.db2.gz AWQRFLYDGFGTPD-UHFFFAOYSA-N 1 2 444.023 4.447 50 0 IIAALO COc1ccc(CNC(=O)C2CCN(c3cc(C)c4cc(NC(C)=O)ccc4[nH+]3)CC2)cc1 ZINC000021704154 524046251 /nfs/dbraw/zinc/04/62/51/524046251.db2.gz CMDNRPCHSHSSLC-UHFFFAOYSA-N 1 2 446.551 4.043 50 0 IIAALO COc1ccc(CNC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)cc1OC ZINC000012743862 524051333 /nfs/dbraw/zinc/05/13/33/524051333.db2.gz LUEVKFFFMOCJHG-JOCHJYFZSA-N 1 2 428.579 4.091 50 0 IIAALO COc1ccc(CNC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccs2)cc1OC ZINC000012743862 524051335 /nfs/dbraw/zinc/05/13/35/524051335.db2.gz LUEVKFFFMOCJHG-JOCHJYFZSA-N 1 2 428.579 4.091 50 0 IIAALO C[C@H]1CCC[N@H+](Cc2csc(NC(=O)c3ccccc3I)n2)C1 ZINC000012793523 524099649 /nfs/dbraw/zinc/09/96/49/524099649.db2.gz SGZHEDBTTAINFE-LBPRGKRZSA-N 1 2 441.338 4.232 50 0 IIAALO C[C@H]1CCC[N@@H+](Cc2csc(NC(=O)c3ccccc3I)n2)C1 ZINC000012793523 524099653 /nfs/dbraw/zinc/09/96/53/524099653.db2.gz SGZHEDBTTAINFE-LBPRGKRZSA-N 1 2 441.338 4.232 50 0 IIAALO Cc1cccc(C)c1NC(=O)C[N@H+](C)C[C@@H](O)COc1ccc(Oc2ccccc2)cc1 ZINC000012816552 524273167 /nfs/dbraw/zinc/27/31/67/524273167.db2.gz GRIYTYGKUCEOLH-OAQYLSRUSA-N 1 2 434.536 4.406 50 0 IIAALO Cc1cccc(C)c1NC(=O)C[N@@H+](C)C[C@@H](O)COc1ccc(Oc2ccccc2)cc1 ZINC000012816552 524273178 /nfs/dbraw/zinc/27/31/78/524273178.db2.gz GRIYTYGKUCEOLH-OAQYLSRUSA-N 1 2 434.536 4.406 50 0 IIAALO COc1ccccc1C[NH+]1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1 ZINC000020994570 524452326 /nfs/dbraw/zinc/45/23/26/524452326.db2.gz ZZUIWBYXPIMMQD-UHFFFAOYSA-N 1 2 432.446 4.082 50 0 IIAALO Cc1cc(F)ccc1S(=O)(=O)NC[C@H](c1cccs1)[N@@H+]1CCc2ccccc2C1 ZINC000022907973 525000077 /nfs/dbraw/zinc/00/00/77/525000077.db2.gz FXYYNVMPWKZJDI-HXUWFJFHSA-N 1 2 430.570 4.274 50 0 IIAALO Cc1cc(F)ccc1S(=O)(=O)NC[C@H](c1cccs1)[N@H+]1CCc2ccccc2C1 ZINC000022907973 525000081 /nfs/dbraw/zinc/00/00/81/525000081.db2.gz FXYYNVMPWKZJDI-HXUWFJFHSA-N 1 2 430.570 4.274 50 0 IIAALO Cc1cc(N2CCN([C@H](C)C(=O)Nc3cccc(Cl)c3Cl)CC2)nc(C(C)C)[nH+]1 ZINC000012783954 525083773 /nfs/dbraw/zinc/08/37/73/525083773.db2.gz QMZIIYMMWSKYPI-OAHLLOKOSA-N 1 2 436.387 4.364 50 0 IIAALO COc1ccc([C@H](NC(=O)CSCc2nc3ccccc3s2)c2[nH+]ccn2C)cc1 ZINC000024025408 525366351 /nfs/dbraw/zinc/36/63/51/525366351.db2.gz YXTMIMPVVAJQAI-NRFANRHFSA-N 1 2 438.578 4.177 50 0 IIAALO Cc1cc(S(=O)(=O)NC[C@@H](c2ccsc2)[N@@H+]2CCc3ccccc3C2)ccc1F ZINC000022767532 525409689 /nfs/dbraw/zinc/40/96/89/525409689.db2.gz BSZIIIZVUXCOSE-QFIPXVFZSA-N 1 2 430.570 4.274 50 0 IIAALO Cc1cc(S(=O)(=O)NC[C@@H](c2ccsc2)[N@H+]2CCc3ccccc3C2)ccc1F ZINC000022767532 525409694 /nfs/dbraw/zinc/40/96/94/525409694.db2.gz BSZIIIZVUXCOSE-QFIPXVFZSA-N 1 2 430.570 4.274 50 0 IIAALO Cc1ccc(-c2nc(C[N@@H+]3CCC[C@@H](C(=O)Nc4cc(Cl)ccc4O)C3)no2)cc1 ZINC000021724706 525808825 /nfs/dbraw/zinc/80/88/25/525808825.db2.gz CAYRHFSKRISEPY-MRXNPFEDSA-N 1 2 426.904 4.255 50 0 IIAALO Cc1ccc(-c2nc(C[N@H+]3CCC[C@@H](C(=O)Nc4cc(Cl)ccc4O)C3)no2)cc1 ZINC000021724706 525808834 /nfs/dbraw/zinc/80/88/34/525808834.db2.gz CAYRHFSKRISEPY-MRXNPFEDSA-N 1 2 426.904 4.255 50 0 IIAALO COc1cccc(C(=O)NC[C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2Cc2ccccc2)c1 ZINC000036041034 525820473 /nfs/dbraw/zinc/82/04/73/525820473.db2.gz KWJWXKGDTRBOBI-XMMPIXPASA-N 1 2 446.547 4.242 50 0 IIAALO COc1cccc(C(=O)NC[C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2Cc2ccccc2)c1 ZINC000036041034 525820483 /nfs/dbraw/zinc/82/04/83/525820483.db2.gz KWJWXKGDTRBOBI-XMMPIXPASA-N 1 2 446.547 4.242 50 0 IIAALO CSc1cccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@@H+](Cc2ccccc2)C3)c1 ZINC000022808517 526091056 /nfs/dbraw/zinc/09/10/56/526091056.db2.gz ZDJFWXRFKCXPMD-UHFFFAOYSA-N 1 2 437.590 4.380 50 0 IIAALO CSc1cccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@H+](Cc2ccccc2)C3)c1 ZINC000022808517 526091066 /nfs/dbraw/zinc/09/10/66/526091066.db2.gz ZDJFWXRFKCXPMD-UHFFFAOYSA-N 1 2 437.590 4.380 50 0 IIAALO O=C(NCC[NH+]1CCOCC1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 ZINC000021324121 526321061 /nfs/dbraw/zinc/32/10/61/526321061.db2.gz OCMZFIKHDZUKDG-UHFFFAOYSA-N 1 2 438.531 4.026 50 0 IIAALO O=C(CC1=CSC2=[NH+]CCN12)N1CCC[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)C1 ZINC000012385617 526340363 /nfs/dbraw/zinc/34/03/63/526340363.db2.gz VYTYFJSZUYXMHC-OAQYLSRUSA-N 1 2 431.561 4.425 50 0 IIAALO Fc1ccccc1N1CCN(c2ncc3c(n2)CC[N@@H+](Cc2ccc(Cl)cc2)C3)CC1 ZINC000021040132 526413454 /nfs/dbraw/zinc/41/34/54/526413454.db2.gz DZGHMEAMCYDXKR-UHFFFAOYSA-N 1 2 437.950 4.154 50 0 IIAALO Fc1ccccc1N1CCN(c2ncc3c(n2)CC[N@H+](Cc2ccc(Cl)cc2)C3)CC1 ZINC000021040132 526413460 /nfs/dbraw/zinc/41/34/60/526413460.db2.gz DZGHMEAMCYDXKR-UHFFFAOYSA-N 1 2 437.950 4.154 50 0 IIAALO O=C(CCc1ncc(-c2ccccc2Cl)o1)NC[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000012909035 526657746 /nfs/dbraw/zinc/65/77/46/526657746.db2.gz GCJXYBSCQNVYBW-GOSISDBHSA-N 1 2 445.972 4.179 50 0 IIAALO O=C(c1ccc(C[S@](=O)c2ccc(Cl)cc2)o1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020856211 526671198 /nfs/dbraw/zinc/67/11/98/526671198.db2.gz WWVJKHYMZMOAEJ-SSEXGKCCSA-N 1 2 442.968 4.199 50 0 IIAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000035848187 526677743 /nfs/dbraw/zinc/67/77/43/526677743.db2.gz WFQRJRRHQJBZPQ-ACESQOTJSA-N 1 2 444.918 4.328 50 0 IIAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@H]2CCC[N@H+]21 ZINC000035848187 526677750 /nfs/dbraw/zinc/67/77/50/526677750.db2.gz WFQRJRRHQJBZPQ-ACESQOTJSA-N 1 2 444.918 4.328 50 0 IIAALO Cc1sc2ncnc(S[C@@H](C)C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2c1C ZINC000020980141 526902190 /nfs/dbraw/zinc/90/21/90/526902190.db2.gz CWAPTWDJJGCXPA-KRWDZBQOSA-N 1 2 426.611 4.133 50 0 IIAALO Cc1nc(N2CCCC2)cc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2)[nH+]1 ZINC000021795777 527004742 /nfs/dbraw/zinc/00/47/42/527004742.db2.gz ONVSNTSKUPWWNW-UHFFFAOYSA-N 1 2 445.495 4.208 50 0 IIAALO Cc1nc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2)cc(N2CCCC2)[nH+]1 ZINC000021795777 527004751 /nfs/dbraw/zinc/00/47/51/527004751.db2.gz ONVSNTSKUPWWNW-UHFFFAOYSA-N 1 2 445.495 4.208 50 0 IIAALO Cn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2ccc(F)cc2F)c1 ZINC000021357352 527113119 /nfs/dbraw/zinc/11/31/19/527113119.db2.gz GSGAZPGGIIMDMD-UHFFFAOYSA-N 1 2 427.476 4.438 50 0 IIAALO C[C@H](Sc1[nH+]cnc2c1cnn2-c1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21 ZINC000009254740 555527401 /nfs/dbraw/zinc/52/74/01/555527401.db2.gz WGKJTUWBWYEMQO-HRAATJIYSA-N 1 2 429.549 4.490 50 0 IIAALO CCCc1[nH+]c2ccccc2n1C[C@@H](O)COc1ccc(I)cc1 ZINC000001197110 555677268 /nfs/dbraw/zinc/67/72/68/555677268.db2.gz DXLBGKFMTGCXPA-OAHLLOKOSA-N 1 2 436.293 4.033 50 0 IIAALO Fc1ccc(C[NH+]2CCN(c3nc4ccccc4c4nnc(-c5ccco5)n43)CC2)cc1F ZINC000034675365 555794138 /nfs/dbraw/zinc/79/41/38/555794138.db2.gz ZFJSWVSXWJUECV-UHFFFAOYSA-N 1 2 446.461 4.138 50 0 IIAALO C[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000034684441 555819843 /nfs/dbraw/zinc/81/98/43/555819843.db2.gz RQWXQCJCPFPKTC-HNNXBMFYSA-N 1 2 425.882 4.186 50 0 IIAALO C[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000034684623 555820696 /nfs/dbraw/zinc/82/06/96/555820696.db2.gz LKNCSRMVEZBUMX-HNNXBMFYSA-N 1 2 425.882 4.186 50 0 IIAALO C[NH+]1CCN(C(=O)c2csc(-c3ccc(OCc4c(F)cccc4F)cc3)n2)CC1 ZINC000034717199 555867051 /nfs/dbraw/zinc/86/70/51/555867051.db2.gz KERMMIKSTUKGDG-UHFFFAOYSA-N 1 2 429.492 4.055 50 0 IIAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)NC(C)C)[N@H+](Cc1ccccc1F)CC2 ZINC000034855803 555924392 /nfs/dbraw/zinc/92/43/92/555924392.db2.gz LGWVHBZCCYZRMP-WAIKUNEKSA-N 1 2 429.536 4.038 50 0 IIAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)NC(C)C)[N@@H+](Cc1ccccc1F)CC2 ZINC000034855803 555924393 /nfs/dbraw/zinc/92/43/93/555924393.db2.gz LGWVHBZCCYZRMP-WAIKUNEKSA-N 1 2 429.536 4.038 50 0 IIAALO CCOc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)no2)cc1OCC ZINC000013690754 556280033 /nfs/dbraw/zinc/28/00/33/556280033.db2.gz UUFXGGBBGMLHDH-UHFFFAOYSA-N 1 2 435.524 4.097 50 0 IIAALO CC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000013779068 556308261 /nfs/dbraw/zinc/30/82/61/556308261.db2.gz IRFGYOQMQZJKTO-WCIQWLHISA-N 1 2 427.287 4.098 50 0 IIAALO CC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000013779068 556308265 /nfs/dbraw/zinc/30/82/65/556308265.db2.gz IRFGYOQMQZJKTO-WCIQWLHISA-N 1 2 427.287 4.098 50 0 IIAALO CCCCc1ncc(C[N@@H+]2CCC[C@@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)[nH]1 ZINC000011664845 556345682 /nfs/dbraw/zinc/34/56/82/556345682.db2.gz WLORZLFPILEHQQ-SFHVURJKSA-N 1 2 429.008 4.466 50 0 IIAALO CCCCc1ncc(C[N@H+]2CCC[C@@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)[nH]1 ZINC000011664845 556345685 /nfs/dbraw/zinc/34/56/85/556345685.db2.gz WLORZLFPILEHQQ-SFHVURJKSA-N 1 2 429.008 4.466 50 0 IIAALO C[N@H+](CC(=O)N1CCC(c2nc3ccccc3s2)CC1)Cc1cnn(-c2ccccc2)c1 ZINC000014095886 556367930 /nfs/dbraw/zinc/36/79/30/556367930.db2.gz QGEUEOOZIBTGHG-UHFFFAOYSA-N 1 2 445.592 4.320 50 0 IIAALO C[N@@H+](CC(=O)N1CCC(c2nc3ccccc3s2)CC1)Cc1cnn(-c2ccccc2)c1 ZINC000014095886 556367932 /nfs/dbraw/zinc/36/79/32/556367932.db2.gz QGEUEOOZIBTGHG-UHFFFAOYSA-N 1 2 445.592 4.320 50 0 IIAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3cc(C4CC4)nc4ccccc43)CC2)c1 ZINC000014168281 556380502 /nfs/dbraw/zinc/38/05/02/556380502.db2.gz RGOQFKQGXSFLAP-UHFFFAOYSA-N 1 2 431.536 4.087 50 0 IIAALO C[N@H+](CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)Cc1cnn(-c2ccccc2)c1 ZINC000014184994 556385185 /nfs/dbraw/zinc/38/51/85/556385185.db2.gz JODRTNBAAKLLLN-FQEVSTJZSA-N 1 2 445.592 4.320 50 0 IIAALO C[N@@H+](CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)Cc1cnn(-c2ccccc2)c1 ZINC000014184994 556385191 /nfs/dbraw/zinc/38/51/91/556385191.db2.gz JODRTNBAAKLLLN-FQEVSTJZSA-N 1 2 445.592 4.320 50 0 IIAALO Cc1cc(C)n(-c2ccc(NC(=O)[C@H]3CCCC[N@@H+]3Cc3cccc4c3OCO4)cc2)n1 ZINC000012203765 556403055 /nfs/dbraw/zinc/40/30/55/556403055.db2.gz BFPBSLVAUHNDJT-JOCHJYFZSA-N 1 2 432.524 4.211 50 0 IIAALO Cc1cc(C)n(-c2ccc(NC(=O)[C@H]3CCCC[N@H+]3Cc3cccc4c3OCO4)cc2)n1 ZINC000012203765 556403058 /nfs/dbraw/zinc/40/30/58/556403058.db2.gz BFPBSLVAUHNDJT-JOCHJYFZSA-N 1 2 432.524 4.211 50 0 IIAALO CCc1ccccc1Nc1nc(N)nc(C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)n1 ZINC000013016101 556437950 /nfs/dbraw/zinc/43/79/50/556437950.db2.gz VTJLHGAWLUODDQ-FQEVSTJZSA-N 1 2 446.555 4.258 50 0 IIAALO CCc1ccccc1Nc1nc(N)nc(C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)n1 ZINC000013016101 556437951 /nfs/dbraw/zinc/43/79/51/556437951.db2.gz VTJLHGAWLUODDQ-FQEVSTJZSA-N 1 2 446.555 4.258 50 0 IIAALO CCCCn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc1[C@@H](CC)[NH+](C)C ZINC000032691557 556441013 /nfs/dbraw/zinc/44/10/13/556441013.db2.gz WLSCFRLQHWHZTN-MRXNPFEDSA-N 1 2 441.548 4.423 50 0 IIAALO Cc1ccc(-c2nnc(CCC(=O)Nc3nc(C[N@H+]4CCC[C@@H](C)C4)cs3)o2)cc1 ZINC000028684848 556458788 /nfs/dbraw/zinc/45/87/88/556458788.db2.gz UWSUZNLWOVRCIH-MRXNPFEDSA-N 1 2 425.558 4.305 50 0 IIAALO Cc1ccc(-c2nnc(CCC(=O)Nc3nc(C[N@@H+]4CCC[C@@H](C)C4)cs3)o2)cc1 ZINC000028684848 556458793 /nfs/dbraw/zinc/45/87/93/556458793.db2.gz UWSUZNLWOVRCIH-MRXNPFEDSA-N 1 2 425.558 4.305 50 0 IIAALO O=S(=O)(c1c(F)cccc1F)N1CC[NH+](Cc2ccc(-c3ccccc3)cc2)CC1 ZINC000013098426 556459191 /nfs/dbraw/zinc/45/91/91/556459191.db2.gz PODZCXGYIZRPPN-UHFFFAOYSA-N 1 2 428.504 4.138 50 0 IIAALO C[N@H+](CCC(=O)Nc1ccccc1Oc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 ZINC000028845524 556462451 /nfs/dbraw/zinc/46/24/51/556462451.db2.gz UPSQDJWWPVESPU-UHFFFAOYSA-N 1 2 428.492 4.176 50 0 IIAALO C[N@@H+](CCC(=O)Nc1ccccc1Oc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 ZINC000028845524 556462453 /nfs/dbraw/zinc/46/24/53/556462453.db2.gz UPSQDJWWPVESPU-UHFFFAOYSA-N 1 2 428.492 4.176 50 0 IIAALO COC(=O)C[C@@H](NC(=O)N[C@@H](C)c1ccc(-n2cc[nH+]c2)cc1)c1ccccc1Cl ZINC000029328770 556472613 /nfs/dbraw/zinc/47/26/13/556472613.db2.gz FEMZKJITIFGOOU-MGPUTAFESA-N 1 2 426.904 4.190 50 0 IIAALO Cc1cc(N2CCN(CC(=O)Nc3ccccc3-c3ccccc3)CC2)nc(C(C)C)[nH+]1 ZINC000015032584 556489029 /nfs/dbraw/zinc/48/90/29/556489029.db2.gz ZZKPOVZQCZEQNN-UHFFFAOYSA-N 1 2 429.568 4.336 50 0 IIAALO CCOC(=O)[C@]1(CCc2ccccc2)CCCN(C(=O)c2ccccc2-c2[nH]cc[nH+]2)C1 ZINC000015069445 556494619 /nfs/dbraw/zinc/49/46/19/556494619.db2.gz OCEKGUKOGRRLOC-SANMLTNESA-N 1 2 431.536 4.495 50 0 IIAALO O=C(CSc1nccn1-c1cccc(Cl)c1)N1CC[NH+](Cc2cccs2)CC1 ZINC000030869549 556513274 /nfs/dbraw/zinc/51/32/74/556513274.db2.gz IZXZYYMPWKETFB-UHFFFAOYSA-N 1 2 433.002 4.024 50 0 IIAALO O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)N(Cc1ccccc1)CC(F)(F)F ZINC000015301178 556516546 /nfs/dbraw/zinc/51/65/46/556516546.db2.gz GHCDLRHSVBXEQQ-LJQANCHMSA-N 1 2 434.458 4.186 50 0 IIAALO O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)N(Cc1ccccc1)CC(F)(F)F ZINC000015301178 556516550 /nfs/dbraw/zinc/51/65/50/556516550.db2.gz GHCDLRHSVBXEQQ-LJQANCHMSA-N 1 2 434.458 4.186 50 0 IIAALO COC(=O)Cn1ncc2c1nc[nH+]c2N[C@H](CC(C)C)c1ccccc1OCC(C)C ZINC000072307350 556562311 /nfs/dbraw/zinc/56/23/11/556562311.db2.gz FCSAWSKWFMDYBN-LJQANCHMSA-N 1 2 425.533 4.233 50 0 IIAALO O=C(NCCCn1cc[nH+]c1)c1cc(-c2ccncc2)nc2ccc(Br)cc21 ZINC000016392082 556604489 /nfs/dbraw/zinc/60/44/89/556604489.db2.gz WZLXNIKVXFZPCX-UHFFFAOYSA-N 1 2 436.313 4.076 50 0 IIAALO Cc1c(C(=O)NC[C@H](CC(C)C)[NH+]2CCOCC2)sc2nc(C(C)(C)C)nc(C)c12 ZINC000022970952 556610791 /nfs/dbraw/zinc/61/07/91/556610791.db2.gz SVZLQDUHLLXDBP-KRWDZBQOSA-N 1 2 432.634 4.082 50 0 IIAALO Cc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc(Cl)c(Cl)c4)CC3)C2=O)c(C)c1 ZINC000018250525 556688384 /nfs/dbraw/zinc/68/83/84/556688384.db2.gz KXNWFNKEUZOIQP-HXUWFJFHSA-N 1 2 432.351 4.064 50 0 IIAALO Cc1cc(N2CCN(CC[S@@](=O)c3cc(Cl)ccc3Cl)CC2)nc(C(C)C)[nH+]1 ZINC000032937549 556689972 /nfs/dbraw/zinc/68/99/72/556689972.db2.gz QKJJMDZXGMBZJN-NDEPHWFRSA-N 1 2 441.428 4.145 50 0 IIAALO O=C(C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cccc(Br)c1 ZINC000058159129 556763785 /nfs/dbraw/zinc/76/37/85/556763785.db2.gz VTTFARYVVTZROE-UHFFFAOYSA-N 1 2 442.279 4.229 50 0 IIAALO C[N@H+](Cc1nccs1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3ccco3)C2)cc1 ZINC000059314227 556797557 /nfs/dbraw/zinc/79/75/57/556797557.db2.gz OHIIWPTWPRDXID-IBGZPJMESA-N 1 2 425.554 4.299 50 0 IIAALO C[N@@H+](Cc1nccs1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3ccco3)C2)cc1 ZINC000059314227 556797559 /nfs/dbraw/zinc/79/75/59/556797559.db2.gz OHIIWPTWPRDXID-IBGZPJMESA-N 1 2 425.554 4.299 50 0 IIAALO O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CC[NH+](C2CCCCC2)CC1 ZINC000033173696 556883557 /nfs/dbraw/zinc/88/35/57/556883557.db2.gz BBOBZWLTAABGEA-UHFFFAOYSA-N 1 2 449.520 4.061 50 0 IIAALO COc1ccc(C[N@@H+]2CCN(Cc3cnc(-c4ccccc4)s3)C[C@@H]2CCO)cc1C ZINC000019842505 556929846 /nfs/dbraw/zinc/92/98/46/556929846.db2.gz XOVQJTBNKFCFTH-QFIPXVFZSA-N 1 2 437.609 4.196 50 0 IIAALO COc1ccc(C[N@H+]2CCN(Cc3cnc(-c4ccccc4)s3)C[C@@H]2CCO)cc1C ZINC000019842505 556929849 /nfs/dbraw/zinc/92/98/49/556929849.db2.gz XOVQJTBNKFCFTH-QFIPXVFZSA-N 1 2 437.609 4.196 50 0 IIAALO C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(C[NH+]2CCOCC2)cc1)c1ccccc1 ZINC000020169600 556994676 /nfs/dbraw/zinc/99/46/76/556994676.db2.gz CDWHYGPAHKQTDJ-FQEVSTJZSA-N 1 2 443.547 4.262 50 0 IIAALO O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)C(c1ccccc1)c1ccccc1 ZINC000020172033 556995250 /nfs/dbraw/zinc/99/52/50/556995250.db2.gz VPBQRYVTKQBBGI-UHFFFAOYSA-N 1 2 445.588 4.164 50 0 IIAALO COc1ccccc1NC(=O)C[NH+]1CCC(c2nc(-c3ccccc3Cl)no2)CC1 ZINC000049403615 557099221 /nfs/dbraw/zinc/09/92/21/557099221.db2.gz GHXMJYMNMWFHIX-UHFFFAOYSA-N 1 2 426.904 4.217 50 0 IIAALO CCOc1ccc(C(=O)Nc2ccc(Nc3cc(N4CCOCC4)[nH+]c(C)n3)cc2)cc1 ZINC000033318348 557099696 /nfs/dbraw/zinc/09/96/96/557099696.db2.gz AKUPUKDCANWREL-UHFFFAOYSA-N 1 2 433.512 4.016 50 0 IIAALO C[N@@H+]1CCc2nc(NC(=O)c3cn(Cc4ccccc4)nc3-c3cccs3)sc2C1 ZINC000023607578 557101195 /nfs/dbraw/zinc/10/11/95/557101195.db2.gz QBJUHCLYSFTSBY-UHFFFAOYSA-N 1 2 435.578 4.357 50 0 IIAALO C[N@H+]1CCc2nc(NC(=O)c3cn(Cc4ccccc4)nc3-c3cccs3)sc2C1 ZINC000023607578 557101197 /nfs/dbraw/zinc/10/11/97/557101197.db2.gz QBJUHCLYSFTSBY-UHFFFAOYSA-N 1 2 435.578 4.357 50 0 IIAALO O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CC[NH+](Cc2cccs2)CC1 ZINC000023735541 557112138 /nfs/dbraw/zinc/11/21/38/557112138.db2.gz IPFDQHTZLPNERT-UHFFFAOYSA-N 1 2 443.576 4.013 50 0 IIAALO O=C(c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000023908585 557125306 /nfs/dbraw/zinc/12/53/06/557125306.db2.gz VIIGYZFKXPRCAQ-QHCPKHFHSA-N 1 2 432.545 4.160 50 0 IIAALO CC(C)c1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)c2cnn(C(C)C)c2n1 ZINC000023909255 557125638 /nfs/dbraw/zinc/12/56/38/557125638.db2.gz RFZCKMCMRSUUHF-UHFFFAOYSA-N 1 2 447.583 4.029 50 0 IIAALO O=C(c1ccc(SC(F)(F)F)cc1)N1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000024179936 557139622 /nfs/dbraw/zinc/13/96/22/557139622.db2.gz RXFFJGNPTBKFJX-UHFFFAOYSA-N 1 2 438.471 4.028 50 0 IIAALO Cc1ccnn1-c1ccc(C(=O)N2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000024230422 557141829 /nfs/dbraw/zinc/14/18/29/557141829.db2.gz REWJDTZFTYZPHT-UHFFFAOYSA-N 1 2 428.458 4.158 50 0 IIAALO Cc1c(NC(=O)c2ccc(-n3cc[nH+]c3)nc2)cccc1C(=O)N1CCc2sccc2C1 ZINC000024877880 557176306 /nfs/dbraw/zinc/17/63/06/557176306.db2.gz MEZJHKFRHNPQKS-UHFFFAOYSA-N 1 2 443.532 4.088 50 0 IIAALO COC(=O)c1cc(Cl)cc(Cl)c1NC(=O)C[NH2+][C@@H](c1ccccc1)c1ccccn1 ZINC000025046424 557190648 /nfs/dbraw/zinc/19/06/48/557190648.db2.gz LUJWXSKWHCXHKI-FQEVSTJZSA-N 1 2 444.318 4.493 50 0 IIAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)C3CC3)CC2)c1Cc1cccc(C(F)(F)F)c1 ZINC000096316743 557198762 /nfs/dbraw/zinc/19/87/62/557198762.db2.gz SXNJGOLTIHMNHN-UHFFFAOYSA-N 1 2 432.490 4.016 50 0 IIAALO FC(F)Sc1ccc(NC(=S)NC[C@H](c2cccs2)[NH+]2CCOCC2)cc1 ZINC000025325901 557204166 /nfs/dbraw/zinc/20/41/66/557204166.db2.gz AWATUWFBXAEFTO-OAHLLOKOSA-N 1 2 429.583 4.423 50 0 IIAALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)C1 ZINC000025388909 557206856 /nfs/dbraw/zinc/20/68/56/557206856.db2.gz PHRNKJHVKTWMKZ-SFHVURJKSA-N 1 2 437.565 4.485 50 0 IIAALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)C1 ZINC000025388909 557206858 /nfs/dbraw/zinc/20/68/58/557206858.db2.gz PHRNKJHVKTWMKZ-SFHVURJKSA-N 1 2 437.565 4.485 50 0 IIAALO O=C(CCCC(=O)N1CCN(c2cccc[nH+]2)CC1)Nc1ccc(Oc2ccccc2)cc1 ZINC000018249836 557254040 /nfs/dbraw/zinc/25/40/40/557254040.db2.gz OBDSGWQQXUYRAW-UHFFFAOYSA-N 1 2 444.535 4.332 50 0 IIAALO Cc1ccc(S(=O)(=O)N2CC[NH+](CCOc3ccc(C(C)C)c(C)c3)CC2)cc1C ZINC000013040308 557274124 /nfs/dbraw/zinc/27/41/24/557274124.db2.gz OUSVJBDGYGJIQT-UHFFFAOYSA-N 1 2 430.614 4.121 50 0 IIAALO COc1cc(C[N@H+](C)Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OC(F)F ZINC000033431843 557397352 /nfs/dbraw/zinc/39/73/52/557397352.db2.gz OCQATSCQEZRGLJ-UHFFFAOYSA-N 1 2 435.496 4.105 50 0 IIAALO COc1cc(C[N@@H+](C)Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OC(F)F ZINC000033431843 557397354 /nfs/dbraw/zinc/39/73/54/557397354.db2.gz OCQATSCQEZRGLJ-UHFFFAOYSA-N 1 2 435.496 4.105 50 0 IIAALO Cc1csc(-n2nc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2-c2ccccc2)n1 ZINC000025186218 557529276 /nfs/dbraw/zinc/52/92/76/557529276.db2.gz UZLLCCUATPGGNN-UHFFFAOYSA-N 1 2 443.576 4.262 50 0 IIAALO C[C@H](c1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000003379367 562935044 /nfs/dbraw/zinc/93/50/44/562935044.db2.gz KYWRYMXCLAIPQA-OAHLLOKOSA-N 1 2 441.988 4.225 50 0 IIAALO COc1ccc(OC)c([C@@H]2C(C(=O)N3CCCCC3)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000008592691 562952412 /nfs/dbraw/zinc/95/24/12/562952412.db2.gz HVIDIXMGTJXNDD-HSZRJFAPSA-N 1 2 432.524 4.355 50 0 IIAALO N=c1c2c(ncn1CC[NH+]1CCOCC1)Oc1ccc3ccccc3c1[C@H]2c1ccccc1 ZINC000008690152 562963168 /nfs/dbraw/zinc/96/31/68/562963168.db2.gz JQHNFXIODXZHQN-HSZRJFAPSA-N 1 2 438.531 4.134 50 0 IIAALO CCOC(=O)C1=C(C[NH+]2CCC(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000051318464 568622622 /nfs/dbraw/zinc/62/26/22/568622622.db2.gz LADIFIXQDWKEHP-RUZDIDTESA-N 1 2 447.579 4.121 50 0 IIAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=S)Nc2ccc(OC(F)(F)F)cc2)cc1 ZINC000018946562 568629046 /nfs/dbraw/zinc/62/90/46/568629046.db2.gz XTYAIOGOUHRCKC-LJQANCHMSA-N 1 2 439.503 4.254 50 0 IIAALO CCc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N4CCCC4)[nH+]c(C)n3)cc2)cc1 ZINC000015671339 568802826 /nfs/dbraw/zinc/80/28/26/568802826.db2.gz FIHFUKOVEMWGHG-UHFFFAOYSA-N 1 2 437.569 4.492 50 0 IIAALO Cc1ccc(OCc2nc(CN(CC[NH+]3CCOCC3)C(=O)CC(C)C)cs2)cc1C ZINC000036106837 568953912 /nfs/dbraw/zinc/95/39/12/568953912.db2.gz OUAVIDOJGGYIBL-UHFFFAOYSA-N 1 2 445.629 4.046 50 0 IIAALO Cc1cc(Nc2ccc(NS(=O)(=O)c3cccs3)cc2)nc(N2CCCCC2)[nH+]1 ZINC000064801909 568961695 /nfs/dbraw/zinc/96/16/95/568961695.db2.gz YOERNDLYHPUMBM-UHFFFAOYSA-N 1 2 429.571 4.381 50 0 IIAALO CCc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)N[C@H](C)c3ccccc3)C3CCCC3)CC2)cc1 ZINC000036252309 568984058 /nfs/dbraw/zinc/98/40/58/568984058.db2.gz DWUYEQJGMLJNDQ-RLWLMLJZSA-N 1 2 447.623 4.443 50 0 IIAALO CC[C@@H](C)NC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000036252120 568984122 /nfs/dbraw/zinc/98/41/22/568984122.db2.gz OZBNJFSFKBWMHM-FOIQADDNSA-N 1 2 440.415 4.225 50 0 IIAALO CC[C@@H](C)CNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000036254171 568984800 /nfs/dbraw/zinc/98/48/00/568984800.db2.gz PLUFDMNIROIYNU-HYBUGGRVSA-N 1 2 441.660 4.463 50 0 IIAALO CC[C@H](C)CNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000036254175 568984826 /nfs/dbraw/zinc/98/48/26/568984826.db2.gz PLUFDMNIROIYNU-GBXCKJPGSA-N 1 2 441.660 4.463 50 0 IIAALO CCc1cc(N(CC)CC)nc(SCc2ccc(C(=O)NC[C@@H]3CCCO3)cc2)[nH+]1 ZINC000006802001 568995360 /nfs/dbraw/zinc/99/53/60/568995360.db2.gz MPPZPOHYQDXUET-FQEVSTJZSA-N 1 2 428.602 4.086 50 0 IIAALO O=C(Nc1ccc(Cl)cc1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000036311263 568997057 /nfs/dbraw/zinc/99/70/57/568997057.db2.gz UIDTZTSOOCXMOF-QFIPXVFZSA-N 1 2 443.950 4.434 50 0 IIAALO O=C(c1ccc(-c2ccc(N3CCSCC3)[nH+]c2)cc1)N1CCN(c2ccccc2)CC1 ZINC000065178340 569114441 /nfs/dbraw/zinc/11/44/41/569114441.db2.gz SWPGVCLDRQRITO-UHFFFAOYSA-N 1 2 444.604 4.264 50 0 IIAALO c1ccc(-c2noc(-c3nnc(N4CCN(c5cccc[nH+]5)CC4)c4ccccc43)n2)cc1 ZINC000065258317 569124355 /nfs/dbraw/zinc/12/43/55/569124355.db2.gz SEUBCCLCNXWOOL-UHFFFAOYSA-N 1 2 435.491 4.068 50 0 IIAALO COc1cc(OC)cc(C(=O)N2CCC[C@]3(C2)Nc2ccccc2NC3=[NH+]C(C)(C)C)c1 ZINC000065260088 569124963 /nfs/dbraw/zinc/12/49/63/569124963.db2.gz OHVRXAWLBRJKIY-RUZDIDTESA-N 1 2 436.556 4.222 50 0 IIAALO Cc1nc(-n2cccn2)cc(Nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)[nH+]1 ZINC000036705508 569134366 /nfs/dbraw/zinc/13/43/66/569134366.db2.gz BABAZBGWMPEYEW-UHFFFAOYSA-N 1 2 434.887 4.385 50 0 IIAALO O=C(N[C@H]1CC[C@H](C(=O)Nc2nc(C[NH+]3CCCCC3)cs2)C1)OCc1ccccc1 ZINC000170595333 569141583 /nfs/dbraw/zinc/14/15/83/569141583.db2.gz YJDYHHQKPXCARW-OALUTQOASA-N 1 2 442.585 4.163 50 0 IIAALO C[C@@H](c1nc2ccccc2s1)[N@H+](C)CC(=O)Nc1cc(Cl)ccc1-n1cncn1 ZINC000009882635 569149817 /nfs/dbraw/zinc/14/98/17/569149817.db2.gz XJHLTBWRWZQLDV-ZDUSSCGKSA-N 1 2 426.933 4.162 50 0 IIAALO C[C@@H](c1nc2ccccc2s1)[N@@H+](C)CC(=O)Nc1cc(Cl)ccc1-n1cncn1 ZINC000009882635 569149818 /nfs/dbraw/zinc/14/98/18/569149818.db2.gz XJHLTBWRWZQLDV-ZDUSSCGKSA-N 1 2 426.933 4.162 50 0 IIAALO CCCCc1[nH+]c2ccccc2n1CC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 ZINC000014462177 569159121 /nfs/dbraw/zinc/15/91/21/569159121.db2.gz NJCVWYGFPNBZAC-UHFFFAOYSA-N 1 2 442.566 4.031 50 0 IIAALO CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1CCCC[N@@H+]1Cc1noc(Cc2ccccc2)n1 ZINC000089662070 569161021 /nfs/dbraw/zinc/16/10/21/569161021.db2.gz YDYYUEBKQAIUBI-WOJBJXKFSA-N 1 2 426.561 4.414 50 0 IIAALO CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1CCCC[N@H+]1Cc1noc(Cc2ccccc2)n1 ZINC000089662070 569161023 /nfs/dbraw/zinc/16/10/23/569161023.db2.gz YDYYUEBKQAIUBI-WOJBJXKFSA-N 1 2 426.561 4.414 50 0 IIAALO O=c1[nH]c(=S)n(-c2cccc3ccccc32)c(O)c1[C@@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000002107583 569181318 /nfs/dbraw/zinc/18/13/18/569181318.db2.gz BIHDBPLZLQXXKS-QFIPXVFZSA-N 1 2 440.528 4.470 50 0 biogenic IIAALO CN(C[C@H](c1cccs1)[NH+]1CCOCC1)C(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1 ZINC000252517449 569189134 /nfs/dbraw/zinc/18/91/34/569189134.db2.gz IUYYZDHQZGEMMB-IPMKNSEASA-N 1 2 449.414 4.146 50 0 IIAALO CCNC(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3sc4cc(OC)ccc4n23)CC1 ZINC000037399602 569194520 /nfs/dbraw/zinc/19/45/20/569194520.db2.gz PVYZJDYDOUBSSJ-UHFFFAOYSA-N 1 2 449.580 4.072 50 0 IIAALO Cc1nc(C(C)C)sc1[C@@H](C)[N@H+](C)CC(=O)N(C)CC(=O)Nc1ccccc1Cl ZINC000095440746 569366594 /nfs/dbraw/zinc/36/65/94/569366594.db2.gz FHOGSFIXACNCCD-OAHLLOKOSA-N 1 2 437.009 4.318 50 0 IIAALO Cc1nc(C(C)C)sc1[C@@H](C)[N@@H+](C)CC(=O)N(C)CC(=O)Nc1ccccc1Cl ZINC000095440746 569366595 /nfs/dbraw/zinc/36/65/95/569366595.db2.gz FHOGSFIXACNCCD-OAHLLOKOSA-N 1 2 437.009 4.318 50 0 IIAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)N(C)C)CC2)c1Cc1cccc(Cl)c1 ZINC000096316857 569392870 /nfs/dbraw/zinc/39/28/70/569392870.db2.gz JLKDKCNZYXJNIA-UHFFFAOYSA-N 1 2 429.996 4.210 50 0 IIAALO Cc1[nH+]c(C(C)C)nc(N2CCN(C(=O)NC(C)(C)C)CC2)c1Cc1ccccc1F ZINC000096316999 569393021 /nfs/dbraw/zinc/39/30/21/569393021.db2.gz SLGFGBHDPHLXCT-UHFFFAOYSA-N 1 2 427.568 4.268 50 0 IIAALO CCOc1ccc(C(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000056945851 569428137 /nfs/dbraw/zinc/42/81/37/569428137.db2.gz GGAACVYUGYEVCZ-HSZRJFAPSA-N 1 2 437.515 4.111 50 0 IIAALO O=C(NCC(F)(F)F)c1ccc(C[N@H+](Cc2nc(-c3cccs3)no2)C2CC2)cc1 ZINC000029698617 569431809 /nfs/dbraw/zinc/43/18/09/569431809.db2.gz UKMNUZVWQPUGOQ-UHFFFAOYSA-N 1 2 436.459 4.255 50 0 IIAALO O=C(NCC(F)(F)F)c1ccc(C[N@@H+](Cc2nc(-c3cccs3)no2)C2CC2)cc1 ZINC000029698617 569431810 /nfs/dbraw/zinc/43/18/10/569431810.db2.gz UKMNUZVWQPUGOQ-UHFFFAOYSA-N 1 2 436.459 4.255 50 0 IIAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccs2)[C@H](c2ccc(F)cc2)C[N@@H+]1C ZINC000057464126 569435464 /nfs/dbraw/zinc/43/54/64/569435464.db2.gz CAJXGAXDSCKSON-XVWGUNQUSA-N 1 2 436.508 4.272 50 0 IIAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccs2)[C@H](c2ccc(F)cc2)C[N@H+]1C ZINC000057464126 569435465 /nfs/dbraw/zinc/43/54/65/569435465.db2.gz CAJXGAXDSCKSON-XVWGUNQUSA-N 1 2 436.508 4.272 50 0 IIAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2ccc(Cl)cc2)C[N@@H+]1C ZINC000230100338 569437222 /nfs/dbraw/zinc/43/72/22/569437222.db2.gz MQDRWEFRQBWUBJ-KIVTUJJHSA-N 1 2 447.922 4.119 50 0 IIAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2ccc(Cl)cc2)C[N@H+]1C ZINC000230100338 569437223 /nfs/dbraw/zinc/43/72/23/569437223.db2.gz MQDRWEFRQBWUBJ-KIVTUJJHSA-N 1 2 447.922 4.119 50 0 IIAALO CCOC(=O)C1C(C[N@H+](CC)Cc2ccccc2)=NC(=O)N[C@H]1c1cccc(Cl)c1 ZINC000067205056 569464579 /nfs/dbraw/zinc/46/45/79/569464579.db2.gz GUZGBTWNSSQDFH-NRFANRHFSA-N 1 2 427.932 4.033 50 0 IIAALO CCOC(=O)C1C(C[N@@H+](CC)Cc2ccccc2)=NC(=O)N[C@H]1c1cccc(Cl)c1 ZINC000067205056 569464580 /nfs/dbraw/zinc/46/45/80/569464580.db2.gz GUZGBTWNSSQDFH-NRFANRHFSA-N 1 2 427.932 4.033 50 0 IIAALO CCOc1ccccc1N1CCN(c2c(C(=O)N3CCCC3)c[nH+]c3ccc(F)cc32)CC1 ZINC000067287988 569467379 /nfs/dbraw/zinc/46/73/79/569467379.db2.gz SXGARNAPUDMKAX-UHFFFAOYSA-N 1 2 448.542 4.335 50 0 IIAALO CCOc1ccc(CNc2c(C(=O)N3CCOCC3)c[nH+]c3ccc(Cl)cc32)cc1 ZINC000067288337 569467397 /nfs/dbraw/zinc/46/73/97/569467397.db2.gz GRPHIVMRNUYHLR-UHFFFAOYSA-N 1 2 425.916 4.371 50 0 IIAALO CC[C@@H](C)c1ccc(S(=O)(=O)N[C@@H](c2[nH+]ccn2C)c2cc(OC)cc(OC)c2)cc1 ZINC000008720153 569471536 /nfs/dbraw/zinc/47/15/36/569471536.db2.gz XODZHKJFZUNAMA-OPAMFIHVSA-N 1 2 443.569 4.019 50 0 IIAALO Cc1cc(N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)[nH+]c2ccccc12 ZINC000040160635 569495101 /nfs/dbraw/zinc/49/51/01/569495101.db2.gz YSOIMBIIFMTOEU-UHFFFAOYSA-N 1 2 431.927 4.069 50 0 IIAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccc(F)cc1F ZINC000009109110 569501866 /nfs/dbraw/zinc/50/18/66/569501866.db2.gz WTUUHEXSDCWFIH-UHFFFAOYSA-N 1 2 431.855 4.478 50 0 IIAALO Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCCCn1cc[nH+]c1)OC1(CCCCC1)CC3 ZINC000009410377 569531304 /nfs/dbraw/zinc/53/13/04/569531304.db2.gz OAZHXRSUZZNOIQ-UHFFFAOYSA-N 1 2 449.551 4.075 50 0 IIAALO CCOC(=O)[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)c1ccccc1 ZINC000009464621 569537735 /nfs/dbraw/zinc/53/77/35/569537735.db2.gz HSDRNBBBJSXAJR-HNAYVOBHSA-N 1 2 428.533 4.426 50 0 IIAALO C[C@H](NC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009466662 569538242 /nfs/dbraw/zinc/53/82/42/569538242.db2.gz DUOGCIVBPBKGDD-AWEZNQCLSA-N 1 2 438.940 4.348 50 0 IIAALO CC(=O)c1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(Cl)cc2)cc1 ZINC000009517679 569543659 /nfs/dbraw/zinc/54/36/59/569543659.db2.gz DLAOFDVULVJRIZ-UHFFFAOYSA-N 1 2 437.912 4.402 50 0 IIAALO CC[N@H+](CCCNS(=O)(=O)c1cc2[nH]c3c(c2cc1C)C(=O)CCC3)c1ccccc1 ZINC000009685724 569560684 /nfs/dbraw/zinc/56/06/84/569560684.db2.gz PTPGJZZFMQJFRL-UHFFFAOYSA-N 1 2 439.581 4.190 50 0 IIAALO CC[N@@H+](CCCNS(=O)(=O)c1cc2[nH]c3c(c2cc1C)C(=O)CCC3)c1ccccc1 ZINC000009685724 569560685 /nfs/dbraw/zinc/56/06/85/569560685.db2.gz PTPGJZZFMQJFRL-UHFFFAOYSA-N 1 2 439.581 4.190 50 0 IIAALO CC[N@H+](CCCNC(=O)CSc1cc(=O)n(C)c2ccc(Cl)cc12)c1ccccc1 ZINC000009694062 569561221 /nfs/dbraw/zinc/56/12/21/569561221.db2.gz KENJOCLANQQXSW-UHFFFAOYSA-N 1 2 444.000 4.317 50 0 IIAALO CC[N@@H+](CCCNC(=O)CSc1cc(=O)n(C)c2ccc(Cl)cc12)c1ccccc1 ZINC000009694062 569561222 /nfs/dbraw/zinc/56/12/22/569561222.db2.gz KENJOCLANQQXSW-UHFFFAOYSA-N 1 2 444.000 4.317 50 0 IIAALO Cc1ccccc1C(=O)Nc1c2ccccc2oc1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000009265289 132311863 /nfs/dbraw/zinc/31/18/63/132311863.db2.gz CZCKDIGNQPOFPX-UHFFFAOYSA-N 1 2 440.503 4.351 50 0 IIAALO C[C@H]1CCCCN1c1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CC[N@@H+](C)C3 ZINC000013768699 132354330 /nfs/dbraw/zinc/35/43/30/132354330.db2.gz WLUSFWYKGABRCT-AWEZNQCLSA-N 1 2 428.989 4.467 50 0 IIAALO C[C@H]1CCCCN1c1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CC[N@H+](C)C3 ZINC000013768699 132354331 /nfs/dbraw/zinc/35/43/31/132354331.db2.gz WLUSFWYKGABRCT-AWEZNQCLSA-N 1 2 428.989 4.467 50 0 IIAALO CC(=O)c1ccc(N2CC[NH+](C[C@H](O)COc3ccc(Oc4ccccc4)cc3)CC2)cc1 ZINC000012760659 518352340 /nfs/dbraw/zinc/35/23/40/518352340.db2.gz NKHBVFIOTJDKBE-DEOSSOPVSA-N 1 2 446.547 4.243 50 0 IIAALO C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c2nc[nH+]c3N)C1 ZINC000035328014 518671050 /nfs/dbraw/zinc/67/10/50/518671050.db2.gz XYFPWWZEPKGCCK-GOSISDBHSA-N 1 2 440.507 4.217 50 0 fda IIAALO CC(C)(C)c1noc(CSc2nnc(C[NH+]3CCCCC3)n2-c2ccc(F)cc2)n1 ZINC000012527803 519136899 /nfs/dbraw/zinc/13/68/99/519136899.db2.gz UEVKSIOUWHGPDO-UHFFFAOYSA-N 1 2 430.553 4.365 50 0 IIAALO CCNC(=O)c1cccc(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)c1 ZINC000012919852 519899809 /nfs/dbraw/zinc/89/98/09/519899809.db2.gz NTEQXMUBQYGJFM-OAQYLSRUSA-N 1 2 425.579 4.146 50 0 IIAALO CCNC(=O)c1cccc(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccs2)c1 ZINC000012919852 519899813 /nfs/dbraw/zinc/89/98/13/519899813.db2.gz NTEQXMUBQYGJFM-OAQYLSRUSA-N 1 2 425.579 4.146 50 0 IIAALO CCOC(=O)C1(CCOc2ccccc2)CC[NH+](Cc2nc(-c3ccccc3)no2)CC1 ZINC000012227410 520457596 /nfs/dbraw/zinc/45/75/96/520457596.db2.gz RTJVGBNHGGBOMI-UHFFFAOYSA-N 1 2 435.524 4.351 50 0 IIAALO CCOc1ccc(OCC)c(NC(=O)C[NH+]2CCC(C(=O)c3ccc(OC)cc3)CC2)c1 ZINC000012730928 521166900 /nfs/dbraw/zinc/16/69/00/521166900.db2.gz BYNYUKRIIKETAU-UHFFFAOYSA-N 1 2 440.540 4.026 50 0 IIAALO COc1cc(C[N@@H+]2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)cc(OC)c1OC ZINC000012131723 522389748 /nfs/dbraw/zinc/38/97/48/522389748.db2.gz ITXBDTJDHXOMDP-HSZRJFAPSA-N 1 2 449.547 4.383 50 0 IIAALO COc1cc(C[N@H+]2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)cc(OC)c1OC ZINC000012131723 522389760 /nfs/dbraw/zinc/38/97/60/522389760.db2.gz ITXBDTJDHXOMDP-HSZRJFAPSA-N 1 2 449.547 4.383 50 0 IIAALO COc1cc(Cl)c(C)cc1NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000013056371 522511500 /nfs/dbraw/zinc/51/15/00/522511500.db2.gz DASZYJFBSITWAL-UHFFFAOYSA-N 1 2 441.881 4.437 50 0 IIAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(C(C)C)cc1)[NH+]1CCC(C(=O)OC)CC1)S2 ZINC000022853649 522536897 /nfs/dbraw/zinc/53/68/97/522536897.db2.gz CNNDUDMIDIXODK-IBGZPJMESA-N 1 2 442.585 4.157 50 0 IIAALO COc1cc(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)cc(OC)c1OC ZINC000012870827 522662077 /nfs/dbraw/zinc/66/20/77/522662077.db2.gz XWZGARLMZRAKFV-OAQYLSRUSA-N 1 2 444.578 4.422 50 0 IIAALO COc1cc(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccs2)cc(OC)c1OC ZINC000012870827 522662089 /nfs/dbraw/zinc/66/20/89/522662089.db2.gz XWZGARLMZRAKFV-OAQYLSRUSA-N 1 2 444.578 4.422 50 0 IIAALO COc1cc(OC)c(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1Cl ZINC000012766559 522802990 /nfs/dbraw/zinc/80/29/90/522802990.db2.gz RSDMGQMUZIBJDK-SFHVURJKSA-N 1 2 446.931 4.294 50 0 IIAALO COc1cc(OC)c(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1Cl ZINC000012766559 522803000 /nfs/dbraw/zinc/80/30/00/522803000.db2.gz RSDMGQMUZIBJDK-SFHVURJKSA-N 1 2 446.931 4.294 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1)[N@H+](Cc1cccc(F)c1)CC2 ZINC000036040989 523038538 /nfs/dbraw/zinc/03/85/38/523038538.db2.gz OMLFXNHBYBSOSU-HSZRJFAPSA-N 1 2 434.511 4.372 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000036040989 523038543 /nfs/dbraw/zinc/03/85/43/523038543.db2.gz OMLFXNHBYBSOSU-HSZRJFAPSA-N 1 2 434.511 4.372 50 0 IIAALO CN(Cc1ccccc1)C(=O)CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1 ZINC000013128409 523329548 /nfs/dbraw/zinc/32/95/48/523329548.db2.gz WWHDDXYFHLKUSM-UHFFFAOYSA-N 1 2 449.624 4.063 50 0 IIAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)c2ccc(OC)cc2)CC1 ZINC000035889725 523709813 /nfs/dbraw/zinc/70/98/13/523709813.db2.gz MYFOPDFYJLMAMI-UHFFFAOYSA-N 1 2 430.552 4.294 50 0 IIAALO Cc1ccc(CS(=O)(=O)NC[C@H](c2ccsc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000022767561 524638091 /nfs/dbraw/zinc/63/80/91/524638091.db2.gz ZRSOVJXWXPBVKY-HSZRJFAPSA-N 1 2 426.607 4.276 50 0 IIAALO Cc1ccc(CS(=O)(=O)NC[C@H](c2ccsc2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000022767561 524638096 /nfs/dbraw/zinc/63/80/96/524638096.db2.gz ZRSOVJXWXPBVKY-HSZRJFAPSA-N 1 2 426.607 4.276 50 0 IIAALO Cc1ccc(N2C(=O)CS[C@@]23c2ccccc2N(C[NH+]2CCCCC2)C3=O)cc1Cl ZINC000012462303 524921352 /nfs/dbraw/zinc/92/13/52/524921352.db2.gz AAHPGXIEGQZWOP-HSZRJFAPSA-N 1 2 441.984 4.371 50 0 IIAALO COc1ccc(S(=O)(=O)NC[C@@H](c2ccsc2)[N@@H+]2CCc3ccccc3C2)cc1C ZINC000022767477 525061413 /nfs/dbraw/zinc/06/14/13/525061413.db2.gz BJFLNSIUDGMMEF-QFIPXVFZSA-N 1 2 442.606 4.143 50 0 IIAALO COc1ccc(S(=O)(=O)NC[C@@H](c2ccsc2)[N@H+]2CCc3ccccc3C2)cc1C ZINC000022767477 525061425 /nfs/dbraw/zinc/06/14/25/525061425.db2.gz BJFLNSIUDGMMEF-QFIPXVFZSA-N 1 2 442.606 4.143 50 0 IIAALO Cc1cc(N2CCN([C@H](C)C(=O)Nc3cc(Cl)ccc3Cl)CC2)nc(C(C)C)[nH+]1 ZINC000012791108 525082315 /nfs/dbraw/zinc/08/23/15/525082315.db2.gz MCIOSQUOYYREPK-OAHLLOKOSA-N 1 2 436.387 4.364 50 0 IIAALO COc1ccc([C@@H](NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c2[nH+]ccn2C)cc1 ZINC000012550352 525197326 /nfs/dbraw/zinc/19/73/26/525197326.db2.gz XTQGASYNHVCZSN-BFUOFWGJSA-N 1 2 434.323 4.409 50 0 IIAALO Cc1ccc(NC(=O)[C@H](C)[N@@H+]2CCC[C@@H](C(=O)Nc3ccccc3)C2)c(Br)c1 ZINC000012902992 525211994 /nfs/dbraw/zinc/21/19/94/525211994.db2.gz BDXNAXTYWXAXRA-DLBZAZTESA-N 1 2 444.373 4.435 50 0 IIAALO Cc1ccc(NC(=O)[C@H](C)[N@H+]2CCC[C@@H](C(=O)Nc3ccccc3)C2)c(Br)c1 ZINC000012902992 525212000 /nfs/dbraw/zinc/21/20/00/525212000.db2.gz BDXNAXTYWXAXRA-DLBZAZTESA-N 1 2 444.373 4.435 50 0 IIAALO Cc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cn(C)c3ccccc23)cc1 ZINC000020676534 525263997 /nfs/dbraw/zinc/26/39/97/525263997.db2.gz DXWAKLKNTFZNKE-UHFFFAOYSA-N 1 2 436.625 4.408 50 0 IIAALO COc1ccc([C@H](NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c2[nH+]ccn2C)cc1 ZINC000012550355 525369023 /nfs/dbraw/zinc/36/90/23/525369023.db2.gz XTQGASYNHVCZSN-DJJJIMSYSA-N 1 2 434.323 4.409 50 0 IIAALO C[C@H](C(=O)Nc1c(Cl)cccc1Cl)[NH+]1CCC(C(=O)Nc2ccccc2O)CC1 ZINC000012782690 526124759 /nfs/dbraw/zinc/12/47/59/526124759.db2.gz AVHLEYICEPDDTN-CYBMUJFWSA-N 1 2 436.339 4.377 50 0 IIAALO C[C@H](C(=O)Nc1ccc2[nH]c(CCc3ccccc3)[nH+]c2c1)N1C(=O)COc2ccccc21 ZINC000021886299 526150284 /nfs/dbraw/zinc/15/02/84/526150284.db2.gz KHGMMWCKEGSIEC-QGZVFWFLSA-N 1 2 440.503 4.101 50 0 IIAALO COc1cccc(NC(=O)CCC2CCN(C(=O)c3ccc(-n4cc[nH+]c4)cc3)CC2)c1 ZINC000012433469 526168400 /nfs/dbraw/zinc/16/84/00/526168400.db2.gz NBFGCVJTOIZROQ-UHFFFAOYSA-N 1 2 432.524 4.152 50 0 IIAALO Cc1cc(C(=O)C[N@H+](C)Cc2cccs2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000035393019 526203365 /nfs/dbraw/zinc/20/33/65/526203365.db2.gz SGLUJWMLHAMZSJ-UHFFFAOYSA-N 1 2 448.592 4.268 50 0 IIAALO Cc1cc(C(=O)C[N@@H+](C)Cc2cccs2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000035393019 526203369 /nfs/dbraw/zinc/20/33/69/526203369.db2.gz SGLUJWMLHAMZSJ-UHFFFAOYSA-N 1 2 448.592 4.268 50 0 IIAALO O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccccc1Br ZINC000012927820 526757956 /nfs/dbraw/zinc/75/79/56/526757956.db2.gz GCJDWHZBVHKOLX-SFHVURJKSA-N 1 2 431.330 4.386 50 0 IIAALO O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccccc1Br ZINC000012927820 526757959 /nfs/dbraw/zinc/75/79/59/526757959.db2.gz GCJDWHZBVHKOLX-SFHVURJKSA-N 1 2 431.330 4.386 50 0 IIAALO O=C(c1cccc(F)c1)N(Cc1[nH+]ccn1Cc1ccc(F)c(F)c1)C[C@H]1CCCO1 ZINC000035979980 526763423 /nfs/dbraw/zinc/76/34/23/526763423.db2.gz VKLKUEAISIJIAN-LJQANCHMSA-N 1 2 429.442 4.170 50 0 IIAALO O=C(c1cn(Cc2ccccc2)nc1-c1cccs1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000022186619 526865424 /nfs/dbraw/zinc/86/54/24/526865424.db2.gz HQFRIDSIYIARPL-UHFFFAOYSA-N 1 2 443.576 4.013 50 0 IIAALO O=C(CSc1nc2cc(Cl)ccc2s1)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000012766769 527059818 /nfs/dbraw/zinc/05/98/18/527059818.db2.gz CDLCCVOBXDTUFP-QGZVFWFLSA-N 1 2 448.013 4.059 50 0 IIAALO O=C(CSc1nc2cc(Cl)ccc2s1)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000012766769 527059823 /nfs/dbraw/zinc/05/98/23/527059823.db2.gz CDLCCVOBXDTUFP-QGZVFWFLSA-N 1 2 448.013 4.059 50 0 IIAALO O=S(=O)(CCc1ccccc1)NC[C@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1 ZINC000022767516 527178164 /nfs/dbraw/zinc/17/81/64/527178164.db2.gz RETOONNMLVQLNQ-HSZRJFAPSA-N 1 2 426.607 4.010 50 0 IIAALO O=S(=O)(CCc1ccccc1)NC[C@H](c1ccsc1)[N@H+]1CCc2ccccc2C1 ZINC000022767516 527178171 /nfs/dbraw/zinc/17/81/71/527178171.db2.gz RETOONNMLVQLNQ-HSZRJFAPSA-N 1 2 426.607 4.010 50 0 IIAALO O=C(Nc1nc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cs1)c1ccc(Cl)cc1 ZINC000022735963 527503697 /nfs/dbraw/zinc/50/36/97/527503697.db2.gz FAIYFLDFYAYYSE-UHFFFAOYSA-N 1 2 440.956 4.007 50 0 IIAALO COc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+]2CCN(c3ccccn3)CC2)cc1Cl ZINC000003422132 536802580 /nfs/dbraw/zinc/80/25/80/536802580.db2.gz OLPVMLONNQTHBC-HSZRJFAPSA-N 1 2 436.943 4.246 50 0 IIAALO O=C(Nc1cccc(Cl)c1)N1CCc2[nH+]c(N3CCCC3)nc(N3CCCCC3)c2C1 ZINC000034679129 555798468 /nfs/dbraw/zinc/79/84/68/555798468.db2.gz MJBUVUCJSSHGGR-UHFFFAOYSA-N 1 2 440.979 4.311 50 0 IIAALO O=C(c1cnn2c1nccc2-c1ccccc1Cl)N1CC[NH+](Cc2ccccc2)CC1 ZINC000034786141 555896632 /nfs/dbraw/zinc/89/66/32/555896632.db2.gz GZJUNQBRTCNMSH-UHFFFAOYSA-N 1 2 431.927 4.008 50 0 IIAALO COc1cc(NC(=S)N2CC[NH+](C/C=C/c3ccccc3)CC2)c(OC)cc1Cl ZINC000013880280 556325696 /nfs/dbraw/zinc/32/56/96/556325696.db2.gz HMPDLNVKYPOICI-RMKNXTFCSA-N 1 2 431.989 4.385 50 0 IIAALO Cc1nn(-c2ccccc2)c2nc(C)cc(C(=O)N3CC[NH+](Cc4ccc(F)cc4)CC3)c12 ZINC000013960989 556348637 /nfs/dbraw/zinc/34/86/37/556348637.db2.gz KHDFVTGGKSQZMZ-UHFFFAOYSA-N 1 2 443.526 4.134 50 0 IIAALO Cc1cc(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)n(-c2ccc(C)cc2)n1 ZINC000014066553 556359255 /nfs/dbraw/zinc/35/92/55/556359255.db2.gz KUVCDVPGXYZDGY-OAQYLSRUSA-N 1 2 432.524 4.036 50 0 IIAALO Cc1cc(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)n(-c2ccc(C)cc2)n1 ZINC000014066553 556359260 /nfs/dbraw/zinc/35/92/60/556359260.db2.gz KUVCDVPGXYZDGY-OAQYLSRUSA-N 1 2 432.524 4.036 50 0 IIAALO O=C(c1cc(-c2ccccc2F)[nH]n1)N1CC[C@]2(C1)CCC[N@@H+](Cc1ccccc1F)C2 ZINC000011818982 556361041 /nfs/dbraw/zinc/36/10/41/556361041.db2.gz CRFHLIYXOJMJPC-RUZDIDTESA-N 1 2 436.506 4.483 50 0 IIAALO O=C(c1cc(-c2ccccc2F)[nH]n1)N1CC[C@]2(C1)CCC[N@H+](Cc1ccccc1F)C2 ZINC000011818982 556361044 /nfs/dbraw/zinc/36/10/44/556361044.db2.gz CRFHLIYXOJMJPC-RUZDIDTESA-N 1 2 436.506 4.483 50 0 IIAALO CCOC(=O)C1(C[C@H]2CCCCO2)CC[NH+](Cc2nccn2-c2cccc(C)c2)CC1 ZINC000011819612 556361560 /nfs/dbraw/zinc/36/15/60/556361560.db2.gz FIEHDHMPSWTMQY-JOCHJYFZSA-N 1 2 425.573 4.285 50 0 IIAALO COc1ccccc1[C@@H]1C[N@H+](CCNC(=O)c2ccc(C(C)=O)cc2)Cc2ccccc2O1 ZINC000011841760 556365572 /nfs/dbraw/zinc/36/55/72/556365572.db2.gz RNIDQRKPBJTOLW-SANMLTNESA-N 1 2 444.531 4.264 50 0 IIAALO COc1ccccc1[C@@H]1C[N@@H+](CCNC(=O)c2ccc(C(C)=O)cc2)Cc2ccccc2O1 ZINC000011841760 556365575 /nfs/dbraw/zinc/36/55/75/556365575.db2.gz RNIDQRKPBJTOLW-SANMLTNESA-N 1 2 444.531 4.264 50 0 IIAALO Cc1nc2ccc(C(=O)N3CC[NH+](Cc4ccc(OC(F)(F)F)cc4)CC3)cc2nc1C ZINC000032809070 556370163 /nfs/dbraw/zinc/37/01/63/556370163.db2.gz WSOUGQUOKJPDCX-UHFFFAOYSA-N 1 2 444.457 4.103 50 0 IIAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3sc(-c4ccsc4)nc3C)CC2)cc1 ZINC000014248947 556408075 /nfs/dbraw/zinc/40/80/75/556408075.db2.gz UQLIGFSLFLVKQS-UHFFFAOYSA-N 1 2 443.594 4.025 50 0 IIAALO Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000013465572 556507067 /nfs/dbraw/zinc/50/70/67/556507067.db2.gz CETMLVYRKWOMJZ-LJQANCHMSA-N 1 2 443.906 4.246 50 0 IIAALO COC(=O)c1ccccc1N(C)C(=O)C[N@@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000034865592 556584665 /nfs/dbraw/zinc/58/46/65/556584665.db2.gz NUVMSVPKBZVUNY-NRFANRHFSA-N 1 2 426.563 4.207 50 0 IIAALO COC(=O)c1ccccc1N(C)C(=O)C[N@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000034865592 556584668 /nfs/dbraw/zinc/58/46/68/556584668.db2.gz NUVMSVPKBZVUNY-NRFANRHFSA-N 1 2 426.563 4.207 50 0 IIAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(C)cc3C)C[C@@H]2c2ccccc2)CC1 ZINC000036344292 556596986 /nfs/dbraw/zinc/59/69/86/556596986.db2.gz WAPMMZLUWVPJLQ-RUZDIDTESA-N 1 2 447.579 4.256 50 0 IIAALO C[C@H](c1nc2ccccc2s1)[N@H+](C)CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000248006203 556655602 /nfs/dbraw/zinc/65/56/02/556655602.db2.gz ONHKFYKOVFBFCW-APWZRJJASA-N 1 2 437.565 4.424 50 0 IIAALO C[C@H](c1nc2ccccc2s1)[N@@H+](C)CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000248006203 556655605 /nfs/dbraw/zinc/65/56/05/556655605.db2.gz ONHKFYKOVFBFCW-APWZRJJASA-N 1 2 437.565 4.424 50 0 IIAALO CCOC(=O)C1(CCOc2ccccc2)CC[NH+](Cc2nc3cc(F)ccc3[nH]2)CC1 ZINC000053523461 556726671 /nfs/dbraw/zinc/72/66/71/556726671.db2.gz GJSORYZFHJWBQO-UHFFFAOYSA-N 1 2 425.504 4.316 50 0 IIAALO Clc1ccc(C[NH+]2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1Cl ZINC000054290483 556729897 /nfs/dbraw/zinc/72/98/97/556729897.db2.gz HUHRBLJSMPWZCE-UHFFFAOYSA-N 1 2 439.350 4.445 50 0 IIAALO COc1ccc(-c2nc(C[N@@H+](Cc3ccccc3)C[C@@H]3CCC(=O)N3)c(C)o2)c(OC)c1C ZINC000055344693 556740495 /nfs/dbraw/zinc/74/04/95/556740495.db2.gz FYLWPAIRSIKNHD-FQEVSTJZSA-N 1 2 449.551 4.256 50 0 IIAALO COc1ccc(-c2nc(C[N@H+](Cc3ccccc3)C[C@@H]3CCC(=O)N3)c(C)o2)c(OC)c1C ZINC000055344693 556740497 /nfs/dbraw/zinc/74/04/97/556740497.db2.gz FYLWPAIRSIKNHD-FQEVSTJZSA-N 1 2 449.551 4.256 50 0 IIAALO O=C(NC[C@H]1C[N@H+](Cc2ccccc2)CCO1)Nc1ccc(Oc2ccc(F)cc2)nc1 ZINC000058077565 556756721 /nfs/dbraw/zinc/75/67/21/556756721.db2.gz UOSJNKLSPIFUFQ-QFIPXVFZSA-N 1 2 436.487 4.036 50 0 IIAALO O=C(NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1)Nc1ccc(Oc2ccc(F)cc2)nc1 ZINC000058077565 556756725 /nfs/dbraw/zinc/75/67/25/556756725.db2.gz UOSJNKLSPIFUFQ-QFIPXVFZSA-N 1 2 436.487 4.036 50 0 IIAALO COc1cc2nc(C[N@H+](C)Cc3ccc(-c4ccc(Cl)cc4)o3)[nH]c(=O)c2cc1OC ZINC000058160661 556764708 /nfs/dbraw/zinc/76/47/08/556764708.db2.gz DEIKXQAFYNEOJQ-UHFFFAOYSA-N 1 2 439.899 4.486 50 0 IIAALO COc1cc2nc(C[N@@H+](C)Cc3ccc(-c4ccc(Cl)cc4)o3)[nH]c(=O)c2cc1OC ZINC000058160661 556764710 /nfs/dbraw/zinc/76/47/10/556764710.db2.gz DEIKXQAFYNEOJQ-UHFFFAOYSA-N 1 2 439.899 4.486 50 0 IIAALO CCOc1ccc(NC(=O)C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C)cc1OCC ZINC000005354247 556767391 /nfs/dbraw/zinc/76/73/91/556767391.db2.gz UOQKHNPCGPPCCQ-MRXNPFEDSA-N 1 2 428.529 4.059 50 0 biogenic IIAALO CCOc1ccc(NC(=O)C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C)cc1OCC ZINC000005354247 556767395 /nfs/dbraw/zinc/76/73/95/556767395.db2.gz UOQKHNPCGPPCCQ-MRXNPFEDSA-N 1 2 428.529 4.059 50 0 biogenic IIAALO COc1ccc(Br)cc1C[N@H+](C)[C@H](C)C(=O)Nc1ccc(F)c(F)c1F ZINC000003323155 556810475 /nfs/dbraw/zinc/81/04/75/556810475.db2.gz ALQRZMREDNMMNZ-SNVBAGLBSA-N 1 2 431.252 4.334 50 0 IIAALO COc1ccc(Br)cc1C[N@@H+](C)[C@H](C)C(=O)Nc1ccc(F)c(F)c1F ZINC000003323155 556810477 /nfs/dbraw/zinc/81/04/77/556810477.db2.gz ALQRZMREDNMMNZ-SNVBAGLBSA-N 1 2 431.252 4.334 50 0 IIAALO COc1ccc(NC(=O)N2CCN(c3cc(C)[nH+]c(Nc4ccc(C)cc4)n3)CC2)cc1 ZINC000064800427 556827574 /nfs/dbraw/zinc/82/75/74/556827574.db2.gz KPGFCXYJSUEORL-UHFFFAOYSA-N 1 2 432.528 4.200 50 0 IIAALO CCOc1ccc2nc(N(CCC[NH+]3CCOCC3)C(=O)c3cccc(F)c3)sc2c1 ZINC000022997654 556838646 /nfs/dbraw/zinc/83/86/46/556838646.db2.gz KOODBECLPNFZRH-UHFFFAOYSA-N 1 2 443.544 4.203 50 0 IIAALO Cc1cc2sc(N(CCC[NH+]3CCOCC3)C(=O)COc3ccccc3)nc2c(C)c1 ZINC000022997822 556838651 /nfs/dbraw/zinc/83/86/51/556838651.db2.gz FYDPVDDQBKASDL-UHFFFAOYSA-N 1 2 439.581 4.047 50 0 IIAALO O=C1C[C@@H]([NH+]2CCN(c3ccc(Cl)cc3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1 ZINC000019720567 556876432 /nfs/dbraw/zinc/87/64/32/556876432.db2.gz QZFUVBQRVIYKQD-GOSISDBHSA-N 1 2 438.742 4.101 50 0 IIAALO Cc1cccn2c(C[NH2+][C@H](C)c3nc(-c4ccccc4)no3)c(C(=O)N3CCCCC3)nc12 ZINC000019787411 556914185 /nfs/dbraw/zinc/91/41/85/556914185.db2.gz QVJHCVUFVCNQSB-GOSISDBHSA-N 1 2 444.539 4.170 50 0 IIAALO C[N@@H+]1CCN(C(=O)c2cc(COc3ccc(F)cc3Cl)on2)C[C@H]1c1ccccc1 ZINC000019791005 556914946 /nfs/dbraw/zinc/91/49/46/556914946.db2.gz CYWIWKYWLQBNBA-FQEVSTJZSA-N 1 2 429.879 4.175 50 0 IIAALO C[N@H+]1CCN(C(=O)c2cc(COc3ccc(F)cc3Cl)on2)C[C@H]1c1ccccc1 ZINC000019791005 556914949 /nfs/dbraw/zinc/91/49/49/556914949.db2.gz CYWIWKYWLQBNBA-FQEVSTJZSA-N 1 2 429.879 4.175 50 0 IIAALO O=S(=O)(c1cccc(Cl)c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019924403 556944327 /nfs/dbraw/zinc/94/43/27/556944327.db2.gz GKGHGGPMNCWADM-UHFFFAOYSA-N 1 2 426.969 4.436 50 0 IIAALO COc1ccccc1NCc1nc(=O)c2c3c(sc2[nH]1)C[N@@H+](Cc1ccccc1)CC3 ZINC000019926507 556945089 /nfs/dbraw/zinc/94/50/89/556945089.db2.gz RBFLEMDLMYZVMX-UHFFFAOYSA-N 1 2 432.549 4.164 50 0 IIAALO COc1ccccc1NCc1nc(=O)c2c3c(sc2[nH]1)C[N@H+](Cc1ccccc1)CC3 ZINC000019926507 556945092 /nfs/dbraw/zinc/94/50/92/556945092.db2.gz RBFLEMDLMYZVMX-UHFFFAOYSA-N 1 2 432.549 4.164 50 0 IIAALO Cn1cc(C[N@@H+]2CCC[C@H]2c2nc3cc(F)ccc3[nH]2)c(-c2ccc3c(c2)OCCO3)n1 ZINC000020117994 556987114 /nfs/dbraw/zinc/98/71/14/556987114.db2.gz RTIOIJGBDQALHO-FQEVSTJZSA-N 1 2 433.487 4.211 50 0 IIAALO Cn1cc(C[N@H+]2CCC[C@H]2c2nc3cc(F)ccc3[nH]2)c(-c2ccc3c(c2)OCCO3)n1 ZINC000020117994 556987115 /nfs/dbraw/zinc/98/71/15/556987115.db2.gz RTIOIJGBDQALHO-FQEVSTJZSA-N 1 2 433.487 4.211 50 0 IIAALO C[N@@H+]1CCc2c(sc3nc(NCc4ccncc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000020358369 557011640 /nfs/dbraw/zinc/01/16/40/557011640.db2.gz YFTDEQTVRRAKGM-UHFFFAOYSA-N 1 2 437.956 4.096 50 0 IIAALO C[N@H+]1CCc2c(sc3nc(NCc4ccncc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000020358369 557011644 /nfs/dbraw/zinc/01/16/44/557011644.db2.gz YFTDEQTVRRAKGM-UHFFFAOYSA-N 1 2 437.956 4.096 50 0 IIAALO CCCSc1nc2sc3c(c2c(NCC[NH+]2CCOCC2)n1)C[C@](C)(CC)OC3 ZINC000020393576 557013149 /nfs/dbraw/zinc/01/31/49/557013149.db2.gz QKEVQRPNQBDMJM-NRFANRHFSA-N 1 2 436.647 4.179 50 0 IIAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCS3)c(C)c1 ZINC000032943767 557021464 /nfs/dbraw/zinc/02/14/64/557021464.db2.gz BYRHRHDQTAPGBH-UHFFFAOYSA-N 1 2 433.599 4.101 50 0 IIAALO COC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153727 557028225 /nfs/dbraw/zinc/02/82/25/557028225.db2.gz JTXSINYOVXDTEB-UHFFFAOYSA-N 1 2 436.533 4.354 50 0 IIAALO COC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153727 557028227 /nfs/dbraw/zinc/02/82/27/557028227.db2.gz JTXSINYOVXDTEB-UHFFFAOYSA-N 1 2 436.533 4.354 50 0 IIAALO Cc1nc2ccc(Cl)cc2cc1C(=O)NCc1ccc(N2CCCC[C@@H]2CCO)[nH+]c1 ZINC000048324246 557064881 /nfs/dbraw/zinc/06/48/81/557064881.db2.gz XOZZYAKQNRWWHW-HXUWFJFHSA-N 1 2 438.959 4.263 50 0 IIAALO Cc1ccc(C)c(N2CC[NH+](Cc3nc(-c4ccc(N5CCC[C@@H](C)C5)nc4)no3)CC2)c1 ZINC000049409648 557104665 /nfs/dbraw/zinc/10/46/65/557104665.db2.gz YFKQWKJEKIOCFG-HXUWFJFHSA-N 1 2 446.599 4.307 50 0 IIAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)nc(C)[nH+]1 ZINC000033324503 557106263 /nfs/dbraw/zinc/10/62/63/557106263.db2.gz XGBDHDPMDWWYGQ-UHFFFAOYSA-N 1 2 425.558 4.484 50 0 IIAALO COc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N(C)C)[nH+]c(C)n3)cc2)cc1Cl ZINC000033326853 557108797 /nfs/dbraw/zinc/10/87/97/557108797.db2.gz KCQMQYHLYUZKRC-UHFFFAOYSA-N 1 2 447.948 4.057 50 0 IIAALO O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[N@H+]1CC=C(c2ccccc2)CC1 ZINC000023908971 557125516 /nfs/dbraw/zinc/12/55/16/557125516.db2.gz LWKCFUXKBAGJHC-MUUNZHRXSA-N 1 2 437.543 4.423 50 0 IIAALO O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[N@@H+]1CC=C(c2ccccc2)CC1 ZINC000023908971 557125521 /nfs/dbraw/zinc/12/55/21/557125521.db2.gz LWKCFUXKBAGJHC-MUUNZHRXSA-N 1 2 437.543 4.423 50 0 IIAALO O=C(c1cc(-c2cccnc2)nc2ccccc21)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000017844470 557126014 /nfs/dbraw/zinc/12/60/14/557126014.db2.gz DNRFCDQWLDIFDG-UHFFFAOYSA-N 1 2 426.495 4.394 50 0 IIAALO Cc1ccc(-n2ccnc2SCC(=O)N[C@@H](c2[nH+]ccn2C)c2cccc(F)c2)cc1C ZINC000024014955 557131593 /nfs/dbraw/zinc/13/15/93/557131593.db2.gz YDMCTFNNORYIAO-JOCHJYFZSA-N 1 2 449.555 4.360 50 0 IIAALO COc1ccc([C@@H](NC(=O)CCSc2nc3ccccc3s2)c2[nH+]ccn2C)cc1 ZINC000024025919 557132420 /nfs/dbraw/zinc/13/24/20/557132420.db2.gz OIIGDEHQMDRNPB-HXUWFJFHSA-N 1 2 438.578 4.426 50 0 IIAALO CCOC(=O)c1ccsc1NC(=O)C[N@@H+](CC)Cc1ccc(Br)s1 ZINC000011434247 557147273 /nfs/dbraw/zinc/14/72/73/557147273.db2.gz KSGZIBBCUITSTQ-UHFFFAOYSA-N 1 2 431.377 4.209 50 0 IIAALO CCOC(=O)c1ccsc1NC(=O)C[N@H+](CC)Cc1ccc(Br)s1 ZINC000011434247 557147270 /nfs/dbraw/zinc/14/72/70/557147270.db2.gz KSGZIBBCUITSTQ-UHFFFAOYSA-N 1 2 431.377 4.209 50 0 IIAALO O=c1c2c(-c3ccco3)csc2nc(SCC[NH+]2CCOCC2)n1-c1ccccc1 ZINC000024496564 557148388 /nfs/dbraw/zinc/14/83/88/557148388.db2.gz RLTDVHJXFLUTHJ-UHFFFAOYSA-N 1 2 439.562 4.132 50 0 IIAALO Cc1sc2nc([C@H](C)[NH+]3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc(N)c2c1C ZINC000025265097 557201782 /nfs/dbraw/zinc/20/17/82/557201782.db2.gz KBCMDXNRJKFCSV-LBPRGKRZSA-N 1 2 436.507 4.187 50 0 IIAALO CCOc1ccc(OCCNC(=O)c2ccccc2OCc2cn3cccc(C)c3[nH+]2)cc1 ZINC000010999608 557221635 /nfs/dbraw/zinc/22/16/35/557221635.db2.gz BUEWHGZBKRGCRS-UHFFFAOYSA-N 1 2 445.519 4.429 50 0 IIAALO O=C1C[C@@H]([NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)N1c1ccc(Cl)cc1 ZINC000100801292 557276438 /nfs/dbraw/zinc/27/64/38/557276438.db2.gz IEPWKIPEWCZFLR-GOSISDBHSA-N 1 2 438.742 4.101 50 0 IIAALO CCC[N@H+](CC(=O)Nc1cc(C(C)(C)C)nn1C)Cc1nnc(-c2ccccc2Cl)o1 ZINC000072308190 557327452 /nfs/dbraw/zinc/32/74/52/557327452.db2.gz XWDPILNGTOCUDH-UHFFFAOYSA-N 1 2 444.967 4.272 50 0 IIAALO CCC[N@@H+](CC(=O)Nc1cc(C(C)(C)C)nn1C)Cc1nnc(-c2ccccc2Cl)o1 ZINC000072308190 557327455 /nfs/dbraw/zinc/32/74/55/557327455.db2.gz XWDPILNGTOCUDH-UHFFFAOYSA-N 1 2 444.967 4.272 50 0 IIAALO O=C(C[NH+]1CCC(c2cnccn2)CC1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 ZINC000225570971 557744462 /nfs/dbraw/zinc/74/44/62/557744462.db2.gz GFSWKAFNHHUESX-LJQANCHMSA-N 1 2 437.594 4.157 50 0 IIAALO COc1ccccc1[C@H](NC(=O)OC(C)(C)C)c1noc([C@@H](c2ccccc2)[NH+](C)C)n1 ZINC000225631341 557754535 /nfs/dbraw/zinc/75/45/35/557754535.db2.gz SIYCBEFRTULGTL-VQTJNVASSA-N 1 2 438.528 4.343 50 0 IIAALO CC(C)(C)OC(=O)N1CCC[C@H]([N@H+](Cc2cnc(Cl)s2)Cc2cncnc2)CC1 ZINC000225672795 557760976 /nfs/dbraw/zinc/76/09/76/557760976.db2.gz YYJYXUUHSXHMFO-INIZCTEOSA-N 1 2 437.997 4.378 50 0 IIAALO CC(C)(C)OC(=O)N1CCC[C@H]([N@@H+](Cc2cnc(Cl)s2)Cc2cncnc2)CC1 ZINC000225672795 557760978 /nfs/dbraw/zinc/76/09/78/557760978.db2.gz YYJYXUUHSXHMFO-INIZCTEOSA-N 1 2 437.997 4.378 50 0 IIAALO O=C(NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2F)CC1)OCc1ccccc1 ZINC000058136041 563143484 /nfs/dbraw/zinc/14/34/84/563143484.db2.gz LHDGDJYQPUPVRR-DEOSSOPVSA-N 1 2 434.515 4.010 50 0 IIAALO Cc1cccnc1C[NH+]1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 ZINC000091306961 563180607 /nfs/dbraw/zinc/18/06/07/563180607.db2.gz WSKWRSVOYUZDNM-UHFFFAOYSA-N 1 2 439.563 4.271 50 0 IIAALO CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)[nH+]c2ccccc21 ZINC000252668237 568640626 /nfs/dbraw/zinc/64/06/26/568640626.db2.gz FAIMGWSOSCFGRU-IYBDPMFKSA-N 1 2 425.483 4.127 50 0 in-vitro IIAALO COC(=O)c1cccc(NC(=O)Nc2ccccc2)c1C[NH+]1CCN(c2ccccc2)CC1 ZINC000052521449 568658196 /nfs/dbraw/zinc/65/81/96/568658196.db2.gz HAUIKURFKLLCFT-UHFFFAOYSA-N 1 2 444.535 4.439 50 0 IIAALO CC1CC[NH+](c2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)[C@@H](C)CS4)cc2)CC1 ZINC000015731211 568814571 /nfs/dbraw/zinc/81/45/71/568814571.db2.gz NPWVBXQAOLOALE-INIZCTEOSA-N 1 2 445.610 4.404 50 0 IIAALO C[C@@H]1S[C@]2(c3ccccc3N(C[NH+]3CCCCC3)C2=O)N(c2ccc(Cl)cc2)C1=O ZINC000016608096 568925411 /nfs/dbraw/zinc/92/54/11/568925411.db2.gz DMYXMGLSAGGQPH-HJPURHCSSA-N 1 2 441.984 4.451 50 0 IIAALO Cc1ccc(C)c(C[N@H+](Cc2nc(C(=O)NC[C@H]3CCCO3)co2)Cc2ccccc2)c1 ZINC000036073739 568946360 /nfs/dbraw/zinc/94/63/60/568946360.db2.gz FHMAFPOPTQEDIR-HSZRJFAPSA-N 1 2 433.552 4.403 50 0 IIAALO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)NC[C@H]3CCCO3)co2)Cc2ccccc2)c1 ZINC000036073739 568946362 /nfs/dbraw/zinc/94/63/62/568946362.db2.gz FHMAFPOPTQEDIR-HSZRJFAPSA-N 1 2 433.552 4.403 50 0 IIAALO Cc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)NCC3CCCCC3)C3CCCC3)CC2)cc1 ZINC000036255132 568984928 /nfs/dbraw/zinc/98/49/28/568984928.db2.gz QOJPGYSLYULDQB-XMMPIXPASA-N 1 2 425.617 4.008 50 0 IIAALO Cc1ccccc1C1=NO[C@H](C[N@H+](Cc2ccc(F)cc2F)C[C@@H](O)COCC(C)C)C1 ZINC000169677971 568990407 /nfs/dbraw/zinc/99/04/07/568990407.db2.gz DMRYSLFNTGJWCI-YADHBBJMSA-N 1 2 446.538 4.302 50 0 IIAALO Cc1ccccc1C1=NO[C@H](C[N@@H+](Cc2ccc(F)cc2F)C[C@@H](O)COCC(C)C)C1 ZINC000169677971 568990409 /nfs/dbraw/zinc/99/04/09/568990409.db2.gz DMRYSLFNTGJWCI-YADHBBJMSA-N 1 2 446.538 4.302 50 0 IIAALO CCc1cc(N(CC)CC)nc(SCc2ccc(C(=O)NC[C@H]3CCCO3)cc2)[nH+]1 ZINC000006802002 568995344 /nfs/dbraw/zinc/99/53/44/568995344.db2.gz MPPZPOHYQDXUET-HXUWFJFHSA-N 1 2 428.602 4.086 50 0 IIAALO O=C(Nc1ccc(F)cc1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(F)cc2F)CC1 ZINC000036311213 568997132 /nfs/dbraw/zinc/99/71/32/568997132.db2.gz NRDGDGPHLFRKKO-QFIPXVFZSA-N 1 2 445.485 4.059 50 0 IIAALO CC(C)c1nc2ccc(C(=O)NCC[NH+]3CCN(c4cccc(Cl)c4)CC3)cc2o1 ZINC000064968394 569076120 /nfs/dbraw/zinc/07/61/20/569076120.db2.gz PNDMAROKYZHRKK-UHFFFAOYSA-N 1 2 426.948 4.157 50 0 IIAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(C)(C)CN3C(C)=O)c(C)c1 ZINC000065020925 569088706 /nfs/dbraw/zinc/08/87/06/569088706.db2.gz XKISJDURGMMEDO-UHFFFAOYSA-N 1 2 429.586 4.286 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)N1CCc3ccccc31)CC2 ZINC000036447709 569110794 /nfs/dbraw/zinc/11/07/94/569110794.db2.gz VLDUTPLNUVDIHN-HHHXNRCGSA-N 1 2 428.532 4.241 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)N1CCc3ccccc31)CC2 ZINC000036447709 569110796 /nfs/dbraw/zinc/11/07/96/569110796.db2.gz VLDUTPLNUVDIHN-HHHXNRCGSA-N 1 2 428.532 4.241 50 0 IIAALO Cc1nn(-c2ccccc2)c2nc(C)cc(C(=O)Nc3cccc(C[NH+]4CCOCC4)c3)c12 ZINC000036616757 569122850 /nfs/dbraw/zinc/12/28/50/569122850.db2.gz XJOHERGVPCVZMH-UHFFFAOYSA-N 1 2 441.535 4.122 50 0 IIAALO COc1cc(OC)cc(C(=O)N2CCC[C@]3(C2)Nc2ccccc2NC3=[NH+]C2CCCC2)c1 ZINC000065259984 569124944 /nfs/dbraw/zinc/12/49/44/569124944.db2.gz IBUODMYREZDAMN-AREMUKBSSA-N 1 2 448.567 4.367 50 0 IIAALO COc1ccc(CNC(=O)N2CCC[C@@]3(C2)Nc2ccccc2NC3=[NH+]C(C)(C)C)cc1 ZINC000065260149 569125005 /nfs/dbraw/zinc/12/50/05/569125005.db2.gz QGSXCLKXRBZVMI-VWLOTQADSA-N 1 2 435.572 4.283 50 0 IIAALO CCc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-n4ccnc4)nc(C)[nH+]3)cc2)cc1 ZINC000036705807 569134602 /nfs/dbraw/zinc/13/46/02/569134602.db2.gz XNDZPKLBTDWCQV-UHFFFAOYSA-N 1 2 434.525 4.078 50 0 IIAALO C[C@@H](Sc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)C(=O)N1c2ccccc2C[C@H]1C ZINC000013295088 569154863 /nfs/dbraw/zinc/15/48/63/569154863.db2.gz BGUICRCMLNKSOV-HUUCEWRRSA-N 1 2 433.512 4.413 50 0 IIAALO COc1cc2c(cc1OC)[C@H](C)[N@@H+]([C@H]1CC(=O)N(c3cccc4ccccc43)C1=O)CC2 ZINC000138948315 569258909 /nfs/dbraw/zinc/25/89/09/569258909.db2.gz YJJJOTODILVMKC-AOMKIAJQSA-N 1 2 430.504 4.108 50 0 IIAALO COc1cc2c(cc1OC)[C@H](C)[N@H+]([C@H]1CC(=O)N(c3cccc4ccccc43)C1=O)CC2 ZINC000138948315 569258911 /nfs/dbraw/zinc/25/89/11/569258911.db2.gz YJJJOTODILVMKC-AOMKIAJQSA-N 1 2 430.504 4.108 50 0 IIAALO CC[C@@H](CC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1[nH+]ccn1C)c1ccccc1 ZINC000328590622 569316937 /nfs/dbraw/zinc/31/69/37/569316937.db2.gz UXXCHQCFFVYXRE-AZUAARDMSA-N 1 2 426.561 4.124 50 0 IIAALO O=C(OCc1nc(-c2ccc(C(F)(F)F)cc2)no1)[C@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000095395330 569363563 /nfs/dbraw/zinc/36/35/63/569363563.db2.gz NDJDNUKGCUCFSY-GOSISDBHSA-N 1 2 431.414 4.463 50 0 IIAALO O=C(OCc1nc(-c2ccc(C(F)(F)F)cc2)no1)[C@H]1CCC[N@H+]1Cc1ccccc1 ZINC000095395330 569363564 /nfs/dbraw/zinc/36/35/64/569363564.db2.gz NDJDNUKGCUCFSY-GOSISDBHSA-N 1 2 431.414 4.463 50 0 IIAALO CC[C@H](OC1CCCC1)C(=O)N1CC[NH+](Cc2ccc(OCC(F)(F)F)cc2)CC1 ZINC000095401031 569364068 /nfs/dbraw/zinc/36/40/68/569364068.db2.gz LGAFCUMPEKKVFU-FQEVSTJZSA-N 1 2 428.495 4.010 50 0 IIAALO O=C(C[C@@H](c1c[nH]c2ccccc21)c1cccc(C(F)(F)F)c1)NCC[NH+]1CCOCC1 ZINC000096278909 569389208 /nfs/dbraw/zinc/38/92/08/569389208.db2.gz CBHBHIDRBGPFQU-HXUWFJFHSA-N 1 2 445.485 4.157 50 0 IIAALO CCCc1ccc([C@@H](C)NC(=O)C[NH+]2CCN(Cc3c(F)cccc3Cl)CC2)cc1 ZINC000096299972 569392008 /nfs/dbraw/zinc/39/20/08/569392008.db2.gz NTZHWIHCJKMBCU-GOSISDBHSA-N 1 2 431.983 4.427 50 0 IIAALO CCNC(=O)N1CCN(c2nc(C(C)C)[nH+]c(CC)c2Cc2cccc(Cl)c2)CC1 ZINC000096316765 569392862 /nfs/dbraw/zinc/39/28/62/569392862.db2.gz QMNKUMWRVVGKEC-UHFFFAOYSA-N 1 2 429.996 4.258 50 0 IIAALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)C(C)C)CC2)c1Cc1c(F)cccc1Cl ZINC000096317346 569393323 /nfs/dbraw/zinc/39/33/23/569393323.db2.gz YUDGNPITPGVQFQ-UHFFFAOYSA-N 1 2 430.955 4.350 50 0 IIAALO Cc1nc(N2CCN(C(=O)C3CCC3)CC2)c(Cc2cccc(C(F)(F)F)c2)c(C)[nH+]1 ZINC000096318401 569393825 /nfs/dbraw/zinc/39/38/25/569393825.db2.gz QRSMATMXASOWKC-UHFFFAOYSA-N 1 2 432.490 4.152 50 0 IIAALO CCc1cccc(CC)c1NC(=O)Cn1c(C[NH+]2CCCCC2)nc2ccccc2c1=O ZINC000002638507 569413377 /nfs/dbraw/zinc/41/33/77/569413377.db2.gz YNLKZPRKZJEWME-UHFFFAOYSA-N 1 2 432.568 4.146 50 0 IIAALO CCN1C[C@H](C[N@H+](C)Cc2nnc(-c3c(C)onc3-c3ccccc3)o2)Oc2ccccc21 ZINC000057293254 569430498 /nfs/dbraw/zinc/43/04/98/569430498.db2.gz PIKCNCZDICUXOW-IBGZPJMESA-N 1 2 445.523 4.419 50 0 IIAALO CCN1C[C@H](C[N@@H+](C)Cc2nnc(-c3c(C)onc3-c3ccccc3)o2)Oc2ccccc21 ZINC000057293254 569430499 /nfs/dbraw/zinc/43/04/99/569430499.db2.gz PIKCNCZDICUXOW-IBGZPJMESA-N 1 2 445.523 4.419 50 0 IIAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccco2)[C@H](c2ccc(Cl)cc2)C[N@@H+]1C ZINC000230100389 569437214 /nfs/dbraw/zinc/43/72/14/569437214.db2.gz RRKPADJAYXCCCA-CODAWKSHSA-N 1 2 436.895 4.317 50 0 IIAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccco2)[C@H](c2ccc(Cl)cc2)C[N@H+]1C ZINC000230100389 569437215 /nfs/dbraw/zinc/43/72/15/569437215.db2.gz RRKPADJAYXCCCA-CODAWKSHSA-N 1 2 436.895 4.317 50 0 IIAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3c(C)c(C)sc3-n3cccc3)CC2)c1 ZINC000029985058 569440009 /nfs/dbraw/zinc/44/00/09/569440009.db2.gz NYOKBVNRTVCFMJ-UHFFFAOYSA-N 1 2 439.581 4.131 50 0 IIAALO COc1cccc(NC(=O)[C@H](c2ccccc2)[NH+]2CCN(c3cccc(OC)c3)CC2)c1 ZINC000030963436 569451806 /nfs/dbraw/zinc/45/18/06/569451806.db2.gz WWQQTBIOIIPLDK-VWLOTQADSA-N 1 2 431.536 4.206 50 0 IIAALO Cn1c2ccccc2[nH+]c1C1CCC(CNC(=O)c2cncc(Br)c2)CC1 ZINC000038671766 569466572 /nfs/dbraw/zinc/46/65/72/569466572.db2.gz XSNOMSXNFRJNPO-UHFFFAOYSA-N 1 2 427.346 4.435 50 0 IIAALO O=C(c1c[nH+]c2ccc(F)cc2c1N1CCN(c2ccccc2F)CC1)N1CCCCC1 ZINC000067288164 569467419 /nfs/dbraw/zinc/46/74/19/569467419.db2.gz BKMXFDYVIBPZCG-UHFFFAOYSA-N 1 2 436.506 4.466 50 0 IIAALO COc1ccc(NC(=O)C[N@H+](C)[C@@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)cc1 ZINC000008729145 569472468 /nfs/dbraw/zinc/47/24/68/569472468.db2.gz XFFPVJHEOZEWOT-KGLIPLIRSA-N 1 2 438.355 4.138 50 0 IIAALO COc1ccc(NC(=O)C[N@@H+](C)[C@@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)cc1 ZINC000008729145 569472469 /nfs/dbraw/zinc/47/24/69/569472469.db2.gz XFFPVJHEOZEWOT-KGLIPLIRSA-N 1 2 438.355 4.138 50 0 IIAALO O=C(C[N@H+]1Cc2ccccc2O[C@H](c2ccsc2)C1)NCc1cccc(-n2cccn2)c1 ZINC000039380450 569481512 /nfs/dbraw/zinc/48/15/12/569481512.db2.gz MXGHNBAIPGBWKC-DEOSSOPVSA-N 1 2 444.560 4.186 50 0 IIAALO O=C(C[N@@H+]1Cc2ccccc2O[C@H](c2ccsc2)C1)NCc1cccc(-n2cccn2)c1 ZINC000039380450 569481513 /nfs/dbraw/zinc/48/15/13/569481513.db2.gz MXGHNBAIPGBWKC-DEOSSOPVSA-N 1 2 444.560 4.186 50 0 IIAALO Cc1cc(NC(=O)C[N@@H+](C)Cc2c(C)nn(-c3ccccc3)c2C)n(-c2ccccc2)n1 ZINC000008936324 569488056 /nfs/dbraw/zinc/48/80/56/569488056.db2.gz DKAALKHPEUNKLG-UHFFFAOYSA-N 1 2 428.540 4.054 50 0 IIAALO Cc1cc(NC(=O)C[N@H+](C)Cc2c(C)nn(-c3ccccc3)c2C)n(-c2ccccc2)n1 ZINC000008936324 569488057 /nfs/dbraw/zinc/48/80/57/569488057.db2.gz DKAALKHPEUNKLG-UHFFFAOYSA-N 1 2 428.540 4.054 50 0 IIAALO COc1ccc(C(=O)[C@@H](C)Sc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1 ZINC000008966355 569491769 /nfs/dbraw/zinc/49/17/69/569491769.db2.gz WEFSQMSUGISMGV-LSDHHAIUSA-N 1 2 428.533 4.401 50 0 IIAALO COc1ccc(C(=O)[C@H](C)Sc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1 ZINC000008966354 569491792 /nfs/dbraw/zinc/49/17/92/569491792.db2.gz WEFSQMSUGISMGV-CABCVRRESA-N 1 2 428.533 4.401 50 0 IIAALO Cc1c2oc3c(c2cc2c(C)c(CCC(=O)NCCc4c[nH+]c[nH]4)c(=O)oc12)CCCC3 ZINC000009060020 569499416 /nfs/dbraw/zinc/49/94/16/569499416.db2.gz CWTBUNILEZXTHY-UHFFFAOYSA-N 1 2 433.508 4.049 50 0 IIAALO Cc1c2oc3c(c2cc2c(C)c(CCC(=O)NCCc4c[nH]c[nH+]4)c(=O)oc12)CCCC3 ZINC000009060020 569499417 /nfs/dbraw/zinc/49/94/17/569499417.db2.gz CWTBUNILEZXTHY-UHFFFAOYSA-N 1 2 433.508 4.049 50 0 IIAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](c3ccccc3)C2)NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000245257674 569501590 /nfs/dbraw/zinc/50/15/90/569501590.db2.gz CFYSQFVGGMADQS-QPPBQGQZSA-N 1 2 433.552 4.046 50 0 IIAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](c3ccccc3)C2)NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000245257674 569501591 /nfs/dbraw/zinc/50/15/91/569501591.db2.gz CFYSQFVGGMADQS-QPPBQGQZSA-N 1 2 433.552 4.046 50 0 IIAALO COc1ccc(NC(=O)c2ccccc2NC(=O)C[N@H+](C)Cc2ccccc2OC)cc1 ZINC000009126097 569504809 /nfs/dbraw/zinc/50/48/09/569504809.db2.gz SNBVFJYTEJIKOZ-UHFFFAOYSA-N 1 2 433.508 4.027 50 0 IIAALO COc1ccc(NC(=O)c2ccccc2NC(=O)C[N@@H+](C)Cc2ccccc2OC)cc1 ZINC000009126097 569504810 /nfs/dbraw/zinc/50/48/10/569504810.db2.gz SNBVFJYTEJIKOZ-UHFFFAOYSA-N 1 2 433.508 4.027 50 0 IIAALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)N(C)Cc1c(F)cccc1Cl ZINC000069600442 569509002 /nfs/dbraw/zinc/50/90/02/569509002.db2.gz KYSOYEGADLOYTP-UHFFFAOYSA-N 1 2 428.939 4.372 50 0 IIAALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)N(C)Cc1c(F)cccc1Cl ZINC000069600442 569509003 /nfs/dbraw/zinc/50/90/03/569509003.db2.gz KYSOYEGADLOYTP-UHFFFAOYSA-N 1 2 428.939 4.372 50 0 IIAALO O=C(CSc1[nH+]cnc2c1cnn2Cc1ccccc1)Nc1ccc(F)c(Cl)c1 ZINC000009307072 569521378 /nfs/dbraw/zinc/52/13/78/569521378.db2.gz MCTQVXGQMRKITL-UHFFFAOYSA-N 1 2 427.892 4.398 50 0 IIAALO COc1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(Cl)cc2)cc1 ZINC000009307096 569521397 /nfs/dbraw/zinc/52/13/97/569521397.db2.gz ULEBGRJPQWCXFL-UHFFFAOYSA-N 1 2 425.901 4.208 50 0 IIAALO Cc1cc(C)n(CCc2[nH+]c3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc3n2C)n1 ZINC000009410858 569531485 /nfs/dbraw/zinc/53/14/85/569531485.db2.gz PTXWIMFMWDZXDR-UHFFFAOYSA-N 1 2 443.960 4.084 50 0 IIAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)NCc1ccc(F)cc1 ZINC000009517682 569543669 /nfs/dbraw/zinc/54/36/69/569543669.db2.gz SPKOPVXAHKNYCP-UHFFFAOYSA-N 1 2 427.892 4.017 50 0 IIAALO CC[N@H+](CCCNC(=O)CCCOc1cc(=O)n(C)c2ccccc12)c1cccc(C)c1 ZINC000009694072 569561199 /nfs/dbraw/zinc/56/11/99/569561199.db2.gz TUPYGTQMINXERY-UHFFFAOYSA-N 1 2 435.568 4.039 50 0 IIAALO CC[N@@H+](CCCNC(=O)CCCOc1cc(=O)n(C)c2ccccc12)c1cccc(C)c1 ZINC000009694072 569561200 /nfs/dbraw/zinc/56/12/00/569561200.db2.gz TUPYGTQMINXERY-UHFFFAOYSA-N 1 2 435.568 4.039 50 0 IIAALO CCOC(=O)c1c2c(sc1NC(=O)CSc1nc3ccccc3s1)CC[N@@H+](C)C2 ZINC000009762089 569566421 /nfs/dbraw/zinc/56/64/21/569566421.db2.gz MXYZZHVONXOHTR-UHFFFAOYSA-N 1 2 447.607 4.253 50 0 IIAALO CCOC(=O)c1c2c(sc1NC(=O)CSc1nc3ccccc3s1)CC[N@H+](C)C2 ZINC000009762089 569566422 /nfs/dbraw/zinc/56/64/22/569566422.db2.gz MXYZZHVONXOHTR-UHFFFAOYSA-N 1 2 447.607 4.253 50 0 IIAALO Cc1sc2nc(C[NH+]3CCCC3)nc(Sc3nnnn3Cc3cccs3)c2c1C ZINC000009764336 569566722 /nfs/dbraw/zinc/56/67/22/569566722.db2.gz GGYMRDQPNVKQOB-UHFFFAOYSA-N 1 2 443.627 4.151 50 0 IIAALO O=C(NCc1ccco1)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000009847674 569571203 /nfs/dbraw/zinc/57/12/03/569571203.db2.gz OUBYYFTVRPKVBK-UHFFFAOYSA-N 1 2 432.499 4.350 50 0 IIAALO Cc1ccc2nc(N(CCCn3cc[nH+]c3)C(=O)[C@H]3COc4ccccc4O3)sc2c1 ZINC000010381568 569581728 /nfs/dbraw/zinc/58/17/28/569581728.db2.gz PBQFCIKRZFSSIS-HXUWFJFHSA-N 1 2 434.521 4.065 50 0 IIAALO CC(=O)c1ccc(N2CCN(c3[nH+]cnc4c3cnn4-c3cc(Cl)ccc3C)CC2)cc1 ZINC000008582971 132282397 /nfs/dbraw/zinc/28/23/97/132282397.db2.gz GLFRRQAHBPELIC-UHFFFAOYSA-N 1 2 446.942 4.307 50 0 IIAALO CC[N@H+](CCCNC(=O)CCC(=O)N1CCOc2ccc(Cl)cc21)c1cccc(C)c1 ZINC000009251924 132311073 /nfs/dbraw/zinc/31/10/73/132311073.db2.gz IFGUUYDORYNSBY-UHFFFAOYSA-N 1 2 443.975 4.187 50 0 IIAALO CC[N@@H+](CCCNC(=O)CCC(=O)N1CCOc2ccc(Cl)cc21)c1cccc(C)c1 ZINC000009251924 132311074 /nfs/dbraw/zinc/31/10/74/132311074.db2.gz IFGUUYDORYNSBY-UHFFFAOYSA-N 1 2 443.975 4.187 50 0 IIAALO C[N@H+](Cc1ccccc1N1CCOCC1)[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 ZINC000009415832 132316243 /nfs/dbraw/zinc/31/62/43/132316243.db2.gz CEJOFMROIYAVAF-RUZDIDTESA-N 1 2 433.527 4.474 50 0 IIAALO C[N@@H+](Cc1ccccc1N1CCOCC1)[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 ZINC000009415832 132316244 /nfs/dbraw/zinc/31/62/44/132316244.db2.gz CEJOFMROIYAVAF-RUZDIDTESA-N 1 2 433.527 4.474 50 0 IIAALO O=C(c1ccc2c(c1)N(Cc1ccccc1)CCS2)N1CCN(c2cccc[nH+]2)CC1 ZINC000009962452 132332850 /nfs/dbraw/zinc/33/28/50/132332850.db2.gz MEBCMFOAEQNAEP-UHFFFAOYSA-N 1 2 430.577 4.156 50 0 IIAALO COc1ccc2cc(CNC(=O)N3CCN(c4cc(C)[nH+]c(C(C)C)n4)CC3)ccc2c1 ZINC000010494855 132335931 /nfs/dbraw/zinc/33/59/31/132335931.db2.gz WUMIZCRLIHHEPS-UHFFFAOYSA-N 1 2 433.556 4.102 50 0 IIAALO Cc1nc2scc(-c3ccccc3)c2c(N2CC[NH+]([C@H](C(N)=O)c3ccccc3)CC2)n1 ZINC000012939460 132341003 /nfs/dbraw/zinc/34/10/03/132341003.db2.gz JNSYUEZIKKDXSY-QFIPXVFZSA-N 1 2 443.576 4.015 50 0 IIAALO Cc1nc2sc(-c3ccccc3)cc2c(N2CC[NH+]([C@@H](C(N)=O)c3ccccc3)CC2)n1 ZINC000012981060 132341221 /nfs/dbraw/zinc/34/12/21/132341221.db2.gz HPCHXVIIPYFNHS-JOCHJYFZSA-N 1 2 443.576 4.015 50 0 IIAALO Cc1ccc2c(C[NH+]3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc(=O)oc2c1 ZINC000013039885 132343157 /nfs/dbraw/zinc/34/31/57/132343157.db2.gz SIQMNWXLSNBXFY-UHFFFAOYSA-N 1 2 437.849 4.491 50 0 IIAALO CCN(CC)C(=O)C1CC[NH+](Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 ZINC000012111893 520443821 /nfs/dbraw/zinc/44/38/21/520443821.db2.gz LLQAURSUXCOQJD-UHFFFAOYSA-N 1 2 432.568 4.330 50 0 IIAALO CCOc1ccc(C[N@@H+]2CCc3nc(Nc4ccc(F)cc4F)ncc3C2)cc1OC ZINC000021038577 520977606 /nfs/dbraw/zinc/97/76/06/520977606.db2.gz SZQRVBNIEOHWNF-UHFFFAOYSA-N 1 2 426.467 4.464 50 0 IIAALO CCOc1ccc(C[N@H+]2CCc3nc(Nc4ccc(F)cc4F)ncc3C2)cc1OC ZINC000021038577 520977616 /nfs/dbraw/zinc/97/76/16/520977616.db2.gz SZQRVBNIEOHWNF-UHFFFAOYSA-N 1 2 426.467 4.464 50 0 IIAALO CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)C[N@@H+]2CCC[C@H]2C(=O)N(C)C)cc1 ZINC000012739465 521182818 /nfs/dbraw/zinc/18/28/18/521182818.db2.gz VYHLQDYJTZQTCG-FQEVSTJZSA-N 1 2 445.947 4.022 50 0 IIAALO CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)C[N@H+]2CCC[C@H]2C(=O)N(C)C)cc1 ZINC000012739465 521182829 /nfs/dbraw/zinc/18/28/29/521182829.db2.gz VYHLQDYJTZQTCG-FQEVSTJZSA-N 1 2 445.947 4.022 50 0 IIAALO COC(=O)c1ccc(C(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(F)cc3)CC2)cc1 ZINC000023332208 521952917 /nfs/dbraw/zinc/95/29/17/521952917.db2.gz KJDKXORNRHNILV-XMMPIXPASA-N 1 2 432.495 4.160 50 0 IIAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)NC(C)(C)C)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036043168 523038084 /nfs/dbraw/zinc/03/80/84/523038084.db2.gz BLHMSWAHOPBXEF-WAIKUNEKSA-N 1 2 443.563 4.429 50 0 IIAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)NC(C)(C)C)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036043168 523038088 /nfs/dbraw/zinc/03/80/88/523038088.db2.gz BLHMSWAHOPBXEF-WAIKUNEKSA-N 1 2 443.563 4.429 50 0 IIAALO COc1ccc(-c2cc(C(=O)NCC[NH+]3CCOCC3)c3cc(C(C)C)ccc3n2)cc1 ZINC000020683111 523094595 /nfs/dbraw/zinc/09/45/95/523094595.db2.gz JBEBDPBZOJBQPV-UHFFFAOYSA-N 1 2 433.552 4.096 50 0 IIAALO COc1ccc(-c2noc(CN3CC[NH+](Cc4cccc(C(F)(F)F)c4)CC3)n2)cc1 ZINC000021583581 523291463 /nfs/dbraw/zinc/29/14/63/523291463.db2.gz CDUNHESMAPWWJW-UHFFFAOYSA-N 1 2 432.446 4.082 50 0 IIAALO COc1ccc(Br)c(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)c1 ZINC000021600962 523481601 /nfs/dbraw/zinc/48/16/01/523481601.db2.gz GCJCIJKBQIMIIT-QGZVFWFLSA-N 1 2 434.721 4.364 50 0 IIAALO CCc1cc2oc(=O)cc(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2cc1Cl ZINC000022039498 523851487 /nfs/dbraw/zinc/85/14/87/523851487.db2.gz XVYHTSCKSOPELG-UHFFFAOYSA-N 1 2 440.927 4.055 50 0 IIAALO CCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccccc3F)CC2)cc1 ZINC000035887616 523887136 /nfs/dbraw/zinc/88/71/36/523887136.db2.gz WIDDJVAFRHSOQO-UHFFFAOYSA-N 1 2 432.543 4.348 50 0 IIAALO CCc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000020467732 523974484 /nfs/dbraw/zinc/97/44/84/523974484.db2.gz WGTADLRPDXTVDL-UHFFFAOYSA-N 1 2 434.565 4.034 50 0 IIAALO CCc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000020467732 523974487 /nfs/dbraw/zinc/97/44/87/523974487.db2.gz WGTADLRPDXTVDL-UHFFFAOYSA-N 1 2 434.565 4.034 50 0 IIAALO Cc1cccc(-n2c(SCC[NH+]3CCOCC3)nc3sc4c(c3c2=O)CCCC4)c1 ZINC000012808579 524140784 /nfs/dbraw/zinc/14/07/84/524140784.db2.gz ZTHLGABJWPCGJJ-UHFFFAOYSA-N 1 2 441.622 4.059 50 0 IIAALO COc1ccccc1N1CC[NH+](Cc2cc(Br)c(O)c3ncccc23)CC1 ZINC000022239173 524557699 /nfs/dbraw/zinc/55/76/99/524557699.db2.gz HDIRLWYGQMZPSK-UHFFFAOYSA-N 1 2 428.330 4.034 50 0 aggregator IIAALO COc1ccc(NC(C)=O)cc1NC(=O)C[N@@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000012926536 524667901 /nfs/dbraw/zinc/66/79/01/524667901.db2.gz QUCQHVYZGATLMH-QFIPXVFZSA-N 1 2 441.578 4.363 50 0 IIAALO COc1ccc(NC(C)=O)cc1NC(=O)C[N@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000012926536 524667912 /nfs/dbraw/zinc/66/79/12/524667912.db2.gz QUCQHVYZGATLMH-QFIPXVFZSA-N 1 2 441.578 4.363 50 0 IIAALO Cc1ccc(Cl)cc1N1CC[NH+](Cc2nc3sc4c(c3c(N)n2)CCCC4)CC1 ZINC000012569423 524734352 /nfs/dbraw/zinc/73/43/52/524734352.db2.gz ASCOUNIDEHFHOO-UHFFFAOYSA-N 1 2 428.005 4.436 50 0 IIAALO Cc1ccc(-c2cnc(CCC(=O)NC[C@H](c3cccs3)[NH+]3CCOCC3)o2)cc1C ZINC000012912039 525769609 /nfs/dbraw/zinc/76/96/09/525769609.db2.gz FZOQTWIOJZOWQQ-HXUWFJFHSA-N 1 2 439.581 4.142 50 0 IIAALO Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000012541228 525787812 /nfs/dbraw/zinc/78/78/12/525787812.db2.gz FZOPMCXGMATKGU-KRWDZBQOSA-N 1 2 432.553 4.369 50 0 IIAALO Fc1ccccc1N1CCN(c2ncc3c(n2)CC[N@@H+](Cc2ccccc2Cl)C3)CC1 ZINC000021040139 526413918 /nfs/dbraw/zinc/41/39/18/526413918.db2.gz FXYIQQUUYKCHCO-UHFFFAOYSA-N 1 2 437.950 4.154 50 0 IIAALO Fc1ccccc1N1CCN(c2ncc3c(n2)CC[N@H+](Cc2ccccc2Cl)C3)CC1 ZINC000021040139 526413925 /nfs/dbraw/zinc/41/39/25/526413925.db2.gz FXYIQQUUYKCHCO-UHFFFAOYSA-N 1 2 437.950 4.154 50 0 IIAALO O=C(c1ccc(C[S@@](=O)c2ccc(Cl)cc2)o1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020856216 526671411 /nfs/dbraw/zinc/67/14/11/526671411.db2.gz WWVJKHYMZMOAEJ-PMERELPUSA-N 1 2 442.968 4.199 50 0 IIAALO O=C(C[N@H+]1CC=C(c2cnn(-c3ccccc3)c2)CC1)NCc1ccc(C(F)(F)F)cc1 ZINC000035404395 526724674 /nfs/dbraw/zinc/72/46/74/526724674.db2.gz YEQSTLFXUXCLPZ-UHFFFAOYSA-N 1 2 440.469 4.297 50 0 IIAALO O=C(C[N@@H+]1CC=C(c2cnn(-c3ccccc3)c2)CC1)NCc1ccc(C(F)(F)F)cc1 ZINC000035404395 526724677 /nfs/dbraw/zinc/72/46/77/526724677.db2.gz YEQSTLFXUXCLPZ-UHFFFAOYSA-N 1 2 440.469 4.297 50 0 IIAALO Cc1oc(-c2cccc(Cl)c2)nc1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022893396 526734582 /nfs/dbraw/zinc/73/45/82/526734582.db2.gz MYYILOBVCYDOPK-UHFFFAOYSA-N 1 2 425.916 4.350 50 0 IIAALO O=C(C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc(C(F)(F)F)cc1 ZINC000057291794 526782203 /nfs/dbraw/zinc/78/22/03/526782203.db2.gz YWXSGHQZEKGQCV-UHFFFAOYSA-N 1 2 431.380 4.485 50 0 IIAALO FC(F)(F)c1cccc(Cc2noc(C[N@@H+]3CCC[C@H](OCc4cccnc4)C3)n2)c1 ZINC000012448146 527685414 /nfs/dbraw/zinc/68/54/14/527685414.db2.gz UEHMIVQQICENBN-IBGZPJMESA-N 1 2 432.446 4.255 50 0 IIAALO FC(F)(F)c1cccc(Cc2noc(C[N@H+]3CCC[C@H](OCc4cccnc4)C3)n2)c1 ZINC000012448146 527685419 /nfs/dbraw/zinc/68/54/19/527685419.db2.gz UEHMIVQQICENBN-IBGZPJMESA-N 1 2 432.446 4.255 50 0 IIAALO Cc1ccc(NC(=O)c2coc(CN3CC[NH+](Cc4ccc(Cl)cc4)CC3)n2)cc1F ZINC000034678266 555796765 /nfs/dbraw/zinc/79/67/65/555796765.db2.gz ORLUMGQAIFVHNF-UHFFFAOYSA-N 1 2 442.922 4.346 50 0 IIAALO Cc1ccsc1C[N@@H+]1CCc2nc(N3CCOCC3)nc(Oc3cccc(F)c3)c2C1 ZINC000034755723 555900814 /nfs/dbraw/zinc/90/08/14/555900814.db2.gz YKZCPSWFLUEMBH-UHFFFAOYSA-N 1 2 440.544 4.173 50 0 IIAALO Cc1ccsc1C[N@H+]1CCc2nc(N3CCOCC3)nc(Oc3cccc(F)c3)c2C1 ZINC000034755723 555900817 /nfs/dbraw/zinc/90/08/17/555900817.db2.gz YKZCPSWFLUEMBH-UHFFFAOYSA-N 1 2 440.544 4.173 50 0 IIAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)NC(C)C)[N@H+](Cc1cccc(F)c1)CC2 ZINC000034855548 555923960 /nfs/dbraw/zinc/92/39/60/555923960.db2.gz DMSOADFZWXTDGY-MWTRTKDXSA-N 1 2 429.536 4.038 50 0 IIAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)NC(C)C)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000034855548 555923961 /nfs/dbraw/zinc/92/39/61/555923961.db2.gz DMSOADFZWXTDGY-MWTRTKDXSA-N 1 2 429.536 4.038 50 0 IIAALO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[N@@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006197981 556080240 /nfs/dbraw/zinc/08/02/40/556080240.db2.gz BXPZLOIJWAAZLC-SBUREZEXSA-N 1 2 434.588 4.404 50 0 IIAALO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[N@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006197981 556080242 /nfs/dbraw/zinc/08/02/42/556080242.db2.gz BXPZLOIJWAAZLC-SBUREZEXSA-N 1 2 434.588 4.404 50 0 IIAALO Cc1[nH+]c2ccccc2n1Cc1nnc2sc(-c3ccc(F)c(Br)c3)nn12 ZINC000008992514 556239211 /nfs/dbraw/zinc/23/92/11/556239211.db2.gz AUBXICHQZOEGQQ-UHFFFAOYSA-N 1 2 443.305 4.461 50 0 IIAALO O=C(NCc1cccnc1-n1cc[nH+]c1)c1cn(-c2ccccc2)nc1-c1cccs1 ZINC000032778132 556331148 /nfs/dbraw/zinc/33/11/48/556331148.db2.gz PRFWJDAWFDWVSE-UHFFFAOYSA-N 1 2 426.505 4.112 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)CCc1nc(-c2cccs2)no1)c1ccc(Cl)cc1 ZINC000032772781 556335668 /nfs/dbraw/zinc/33/56/68/556335668.db2.gz HJXICFRBKAYGSG-SFHVURJKSA-N 1 2 427.917 4.023 50 0 IIAALO CCCCc1ncc(C[N@@H+]2CCC[C@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)[nH]1 ZINC000011664844 556345766 /nfs/dbraw/zinc/34/57/66/556345766.db2.gz WLORZLFPILEHQQ-GOSISDBHSA-N 1 2 429.008 4.466 50 0 IIAALO CCCCc1ncc(C[N@H+]2CCC[C@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)[nH]1 ZINC000011664844 556345769 /nfs/dbraw/zinc/34/57/69/556345769.db2.gz WLORZLFPILEHQQ-GOSISDBHSA-N 1 2 429.008 4.466 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)NCc1coc(-c2cccs2)n1)c1ccc(Cl)cc1 ZINC000032802263 556364963 /nfs/dbraw/zinc/36/49/63/556364963.db2.gz CTLZFCXQQZGSSA-KRWDZBQOSA-N 1 2 427.917 4.379 50 0 IIAALO Cc1nonc1[C@@H]1CCC[N@@H+]1Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 ZINC000012001421 556385604 /nfs/dbraw/zinc/38/56/04/556385604.db2.gz IJXHNIGENMBPIM-NRFANRHFSA-N 1 2 443.507 4.356 50 0 IIAALO Cc1nonc1[C@@H]1CCC[N@H+]1Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 ZINC000012001421 556385606 /nfs/dbraw/zinc/38/56/06/556385606.db2.gz IJXHNIGENMBPIM-NRFANRHFSA-N 1 2 443.507 4.356 50 0 IIAALO O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1C[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000014241714 556402052 /nfs/dbraw/zinc/40/20/52/556402052.db2.gz FCPYFZUOLGDGHL-RUZDIDTESA-N 1 2 446.576 4.217 50 0 IIAALO Cc1ccc(C[N@@H+](C)CC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)o1 ZINC000014244577 556404230 /nfs/dbraw/zinc/40/42/30/556404230.db2.gz XMOSRSZXKAKNAQ-UHFFFAOYSA-N 1 2 446.551 4.108 50 0 IIAALO Cc1ccc(C[N@H+](C)CC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)o1 ZINC000014244577 556404232 /nfs/dbraw/zinc/40/42/32/556404232.db2.gz XMOSRSZXKAKNAQ-UHFFFAOYSA-N 1 2 446.551 4.108 50 0 IIAALO Cc1c(C(=O)Nc2nc3c(s2)C[N@H+](C)CC3)sc2nc(-c3ccco3)nc(C)c12 ZINC000027989216 556439385 /nfs/dbraw/zinc/43/93/85/556439385.db2.gz HUPVGBLERMKVML-UHFFFAOYSA-N 1 2 425.539 4.265 50 0 IIAALO Cc1c(C(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)sc2nc(-c3ccco3)nc(C)c12 ZINC000027989216 556439388 /nfs/dbraw/zinc/43/93/88/556439388.db2.gz HUPVGBLERMKVML-UHFFFAOYSA-N 1 2 425.539 4.265 50 0 IIAALO COc1cccc([C@@H](NC(=O)CCc2ncc(-c3ccccc3F)o2)c2[nH+]ccn2C)c1 ZINC000029097655 556467421 /nfs/dbraw/zinc/46/74/21/556467421.db2.gz HLPLRLPBLUPVLR-HSZRJFAPSA-N 1 2 434.471 4.061 50 0 IIAALO COc1cc(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)ccc1OCc1ccccc1 ZINC000013120375 556472265 /nfs/dbraw/zinc/47/22/65/556472265.db2.gz IPAKSNUXVWAYCA-DEOSSOPVSA-N 1 2 446.547 4.078 50 0 IIAALO COC(=O)c1ccc2c(c1)nc(C[NH+]1CCC(c3nc4ccccc4s3)CC1)[nH]c2=O ZINC000013149692 556491512 /nfs/dbraw/zinc/49/15/12/556491512.db2.gz ZJLBMLNUYGOJAR-UHFFFAOYSA-N 1 2 434.521 4.111 50 0 IIAALO Cc1nc(CN(C(=O)[C@H]2C[N@H+](Cc3ccccc3)CCO2)c2ccc(F)cc2)cs1 ZINC000072294636 556514702 /nfs/dbraw/zinc/51/47/02/556514702.db2.gz TYOCYMFPJDKVCJ-JOCHJYFZSA-N 1 2 425.529 4.025 50 0 IIAALO Cc1nc(CN(C(=O)[C@H]2C[N@@H+](Cc3ccccc3)CCO2)c2ccc(F)cc2)cs1 ZINC000072294636 556514705 /nfs/dbraw/zinc/51/47/05/556514705.db2.gz TYOCYMFPJDKVCJ-JOCHJYFZSA-N 1 2 425.529 4.025 50 0 IIAALO C[N@@H+]1CCc2nc(NC(=O)c3cc(-c4ccco4)n(-c4ccc(Cl)cc4)n3)sc2C1 ZINC000032907399 556559122 /nfs/dbraw/zinc/55/91/22/556559122.db2.gz SBSNXCPTXJIEMX-UHFFFAOYSA-N 1 2 439.928 4.482 50 0 IIAALO C[N@H+]1CCc2nc(NC(=O)c3cc(-c4ccco4)n(-c4ccc(Cl)cc4)n3)sc2C1 ZINC000032907399 556559125 /nfs/dbraw/zinc/55/91/25/556559125.db2.gz SBSNXCPTXJIEMX-UHFFFAOYSA-N 1 2 439.928 4.482 50 0 IIAALO Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4cc(F)cc(F)c4)CC3)[nH+]c(C)n2)cc1 ZINC000033326804 556561712 /nfs/dbraw/zinc/56/17/12/556561712.db2.gz AJZXJSKBFNOFDK-UHFFFAOYSA-N 1 2 438.482 4.469 50 0 IIAALO COc1ccc(OC)c([C@H](C)NC(=O)C[N@H+](Cc2cccc(C)c2)Cc2ccccn2)c1 ZINC000072308332 556566263 /nfs/dbraw/zinc/56/62/63/556566263.db2.gz PRTMJXKLEKSFTR-FQEVSTJZSA-N 1 2 433.552 4.287 50 0 IIAALO COc1ccc(OC)c([C@H](C)NC(=O)C[N@@H+](Cc2cccc(C)c2)Cc2ccccn2)c1 ZINC000072308332 556566265 /nfs/dbraw/zinc/56/62/65/556566265.db2.gz PRTMJXKLEKSFTR-FQEVSTJZSA-N 1 2 433.552 4.287 50 0 IIAALO O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000015999329 556572364 /nfs/dbraw/zinc/57/23/64/556572364.db2.gz QFBLJROSCCMYSS-AFXVXQJMSA-N 1 2 440.524 4.142 50 0 IIAALO O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000015999329 556572366 /nfs/dbraw/zinc/57/23/66/556572366.db2.gz QFBLJROSCCMYSS-AFXVXQJMSA-N 1 2 440.524 4.142 50 0 IIAALO COc1ccc(C2=NN(C(=O)C[N@@H+]3CCC[C@H](C(F)(F)F)C3)[C@H](c3ccco3)C2)cc1 ZINC000034889474 556585761 /nfs/dbraw/zinc/58/57/61/556585761.db2.gz GKMAPZZLSYXNRP-LPHOPBHVSA-N 1 2 435.446 4.240 50 0 IIAALO COc1ccc(C2=NN(C(=O)C[N@H+]3CCC[C@H](C(F)(F)F)C3)[C@H](c3ccco3)C2)cc1 ZINC000034889474 556585762 /nfs/dbraw/zinc/58/57/62/556585762.db2.gz GKMAPZZLSYXNRP-LPHOPBHVSA-N 1 2 435.446 4.240 50 0 IIAALO CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)C(C)(C)C)[N@H+]2C=Cc4ccccc4[C@H]32)cc1 ZINC000043726418 556664748 /nfs/dbraw/zinc/66/47/48/556664748.db2.gz INYHTINQBXLMFU-KAOXLYBCSA-N 1 2 442.515 4.020 50 0 IIAALO CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)C(C)(C)C)[N@@H+]2C=Cc4ccccc4[C@H]32)cc1 ZINC000043726418 556664750 /nfs/dbraw/zinc/66/47/50/556664750.db2.gz INYHTINQBXLMFU-KAOXLYBCSA-N 1 2 442.515 4.020 50 0 IIAALO COc1ccc(C(=O)N2CCCN(c3nc(C)[nH+]c(C)c3Cc3cccc(F)c3)CC2)cc1 ZINC000000694264 556682175 /nfs/dbraw/zinc/68/21/75/556682175.db2.gz YBOCHMLYBHFFGD-UHFFFAOYSA-N 1 2 448.542 4.184 50 0 IIAALO Cc1ccc(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)c3ccc[nH+]c32)cc1 ZINC000033019562 556683365 /nfs/dbraw/zinc/68/33/65/556683365.db2.gz KLLGGIHPCGBILB-UHFFFAOYSA-N 1 2 433.577 4.484 50 0 IIAALO O=C(NCc1cccc(Br)c1)C1CCN(c2[nH+]cccc2-n2cccc2)CC1 ZINC000033034642 556716847 /nfs/dbraw/zinc/71/68/47/556716847.db2.gz KNCQZEHVIXEPFU-UHFFFAOYSA-N 1 2 439.357 4.168 50 0 IIAALO CC(=O)c1cccc(OC[C@@H](O)Cn2c3ccccc3[nH+]c2N(C)Cc2ccccc2)c1 ZINC000057986927 556750459 /nfs/dbraw/zinc/75/04/59/556750459.db2.gz CWNSVPPOSSTAEI-QFIPXVFZSA-N 1 2 429.520 4.315 50 0 IIAALO CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[N@H+](C)Cc2ccc(OC(F)F)c(OC)c2)c1C ZINC000058128678 556759899 /nfs/dbraw/zinc/75/98/99/556759899.db2.gz XYAYTSUKFDULTC-CQSZACIVSA-N 1 2 438.471 4.121 50 0 IIAALO CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[N@@H+](C)Cc2ccc(OC(F)F)c(OC)c2)c1C ZINC000058128678 556759902 /nfs/dbraw/zinc/75/99/02/556759902.db2.gz XYAYTSUKFDULTC-CQSZACIVSA-N 1 2 438.471 4.121 50 0 IIAALO Cc1ccc(Nc2nc(N)nc(C[N@@H+]3CCC[C@H]3c3ccc4c(c3)OCCCO4)n2)cc1 ZINC000058160766 556764671 /nfs/dbraw/zinc/76/46/71/556764671.db2.gz IDJYUEOAKFWZOU-IBGZPJMESA-N 1 2 432.528 4.004 50 0 IIAALO Cc1ccc(Nc2nc(N)nc(C[N@H+]3CCC[C@H]3c3ccc4c(c3)OCCCO4)n2)cc1 ZINC000058160766 556764674 /nfs/dbraw/zinc/76/46/74/556764674.db2.gz IDJYUEOAKFWZOU-IBGZPJMESA-N 1 2 432.528 4.004 50 0 IIAALO Cc1ccnc(S[C@H]2C[C@@H](C(=O)NC(C)C)[N@@H+](Cc3cccc(C(F)(F)F)c3)C2)n1 ZINC000059343311 556798348 /nfs/dbraw/zinc/79/83/48/556798348.db2.gz QSVHBCANOHVIER-ROUUACIJSA-N 1 2 438.519 4.064 50 0 IIAALO Cc1ccnc(S[C@H]2C[C@@H](C(=O)NC(C)C)[N@H+](Cc3cccc(C(F)(F)F)c3)C2)n1 ZINC000059343311 556798351 /nfs/dbraw/zinc/79/83/51/556798351.db2.gz QSVHBCANOHVIER-ROUUACIJSA-N 1 2 438.519 4.064 50 0 IIAALO COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1C[NH+]1CCOCC1 ZINC000019559195 556800966 /nfs/dbraw/zinc/80/09/66/556800966.db2.gz BGVAWLOHHDAECK-RUZDIDTESA-N 1 2 429.520 4.299 50 0 IIAALO O=C(NCCc1ccco1)c1ccc2cc[nH+]c(N3CCN(c4ccccc4)CC3)c2c1 ZINC000065002542 556830919 /nfs/dbraw/zinc/83/09/19/556830919.db2.gz QMUMDABVWIOUQW-UHFFFAOYSA-N 1 2 426.520 4.127 50 0 IIAALO Cc1cc2nc(N(CCC[NH+]3CCOCC3)C(=O)COc3ccccc3)sc2c(C)c1 ZINC000022997813 556838532 /nfs/dbraw/zinc/83/85/32/556838532.db2.gz VRKSXJVXQONORJ-UHFFFAOYSA-N 1 2 439.581 4.047 50 0 IIAALO CCc1ccc(CNC(=O)[C@H]2CCCN(c3[nH]c4ccc(Br)cc4[nH+]3)C2)cc1 ZINC000033071383 556852049 /nfs/dbraw/zinc/85/20/49/556852049.db2.gz QMJSRRUACBZOIE-KRWDZBQOSA-N 1 2 441.373 4.421 50 0 IIAALO CCn1c2ccccc2c2cc(C[NH+]3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc21 ZINC000019852325 556930836 /nfs/dbraw/zinc/93/08/36/556930836.db2.gz MKDSONSPAUCRSR-UHFFFAOYSA-N 1 2 447.604 4.462 50 0 IIAALO O=C1C[C@H](c2cccc(Cl)c2)Cc2nc(N3CC[NH+](Cc4ccccc4)CC3)ncc21 ZINC000019899868 556941651 /nfs/dbraw/zinc/94/16/51/556941651.db2.gz OUCCDOMIEIZDKC-HXUWFJFHSA-N 1 2 432.955 4.365 50 0 IIAALO CC1CCN(c2nc3sc4c(c3c(=O)n2-c2cccc(Cl)c2)CC[N@@H+](C)C4)CC1 ZINC000020391200 557012831 /nfs/dbraw/zinc/01/28/31/557012831.db2.gz LGWADCMRMJMUDS-UHFFFAOYSA-N 1 2 428.989 4.325 50 0 IIAALO CC1CCN(c2nc3sc4c(c3c(=O)n2-c2cccc(Cl)c2)CC[N@H+](C)C4)CC1 ZINC000020391200 557012833 /nfs/dbraw/zinc/01/28/33/557012833.db2.gz LGWADCMRMJMUDS-UHFFFAOYSA-N 1 2 428.989 4.325 50 0 IIAALO CSc1nc2sc3c(c2c(SCC(=O)Nc2ccc(C)cc2)n1)CC[N@@H+](C)C3 ZINC000020391966 557012853 /nfs/dbraw/zinc/01/28/53/557012853.db2.gz IJWHILJFCPZGSY-UHFFFAOYSA-N 1 2 430.624 4.440 50 0 IIAALO CSc1nc2sc3c(c2c(SCC(=O)Nc2ccc(C)cc2)n1)CC[N@H+](C)C3 ZINC000020391966 557012855 /nfs/dbraw/zinc/01/28/55/557012855.db2.gz IJWHILJFCPZGSY-UHFFFAOYSA-N 1 2 430.624 4.440 50 0 IIAALO C[N@@H+]1CCc2c(sc3nc(NCc4cccnc4)n(-c4cccc(Cl)c4)c(=O)c23)C1 ZINC000020392987 557013184 /nfs/dbraw/zinc/01/31/84/557013184.db2.gz HBTUCDYJQPXRSN-UHFFFAOYSA-N 1 2 437.956 4.096 50 0 IIAALO C[N@H+]1CCc2c(sc3nc(NCc4cccnc4)n(-c4cccc(Cl)c4)c(=O)c23)C1 ZINC000020392987 557013185 /nfs/dbraw/zinc/01/31/85/557013185.db2.gz HBTUCDYJQPXRSN-UHFFFAOYSA-N 1 2 437.956 4.096 50 0 IIAALO Cc1ccc(O[C@H](C)C(=O)N[C@H](c2[nH+]ccn2C)c2ccccc2)c(Br)c1 ZINC000048361793 557073678 /nfs/dbraw/zinc/07/36/78/557073678.db2.gz RTDMNNBZYHBVGQ-BEFAXECRSA-N 1 2 428.330 4.164 50 0 IIAALO Cc1[nH]c2ccc(NC(=O)[C@@H](Cc3cn(C)c4ccccc34)NC(=O)OC(C)(C)C)cc2[nH+]1 ZINC000409414325 557109734 /nfs/dbraw/zinc/10/97/34/557109734.db2.gz KMNKKNFXPITHIU-OAQYLSRUSA-N 1 2 447.539 4.438 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](Cc1cc(=O)n3c(C)csc3n1)CC2 ZINC000023873220 557121908 /nfs/dbraw/zinc/12/19/08/557121908.db2.gz KTIDPYYCEACUMG-XMMPIXPASA-N 1 2 447.560 4.229 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](Cc1cc(=O)n3c(C)csc3n1)CC2 ZINC000023873220 557121910 /nfs/dbraw/zinc/12/19/10/557121910.db2.gz KTIDPYYCEACUMG-XMMPIXPASA-N 1 2 447.560 4.229 50 0 IIAALO COc1ccc([C@H]2CCC[N@@H+]2CC(=O)Nc2cc(C)nn2-c2ccc(C)cc2)c(OC)c1 ZINC000023908001 557124783 /nfs/dbraw/zinc/12/47/83/557124783.db2.gz UEUAZJOMVLBXKK-JOCHJYFZSA-N 1 2 434.540 4.282 50 0 IIAALO COc1ccc([C@H]2CCC[N@H+]2CC(=O)Nc2cc(C)nn2-c2ccc(C)cc2)c(OC)c1 ZINC000023908001 557124786 /nfs/dbraw/zinc/12/47/86/557124786.db2.gz UEUAZJOMVLBXKK-JOCHJYFZSA-N 1 2 434.540 4.282 50 0 IIAALO C[N@@H+](Cc1cn(-c2ccccc2)nc1-c1ccccc1)CN1C(=O)NC2(CCCCC2)C1=O ZINC000023935175 557126182 /nfs/dbraw/zinc/12/61/82/557126182.db2.gz OEWJHRPHFFHKCB-UHFFFAOYSA-N 1 2 443.551 4.183 50 0 IIAALO C[N@H+](Cc1cn(-c2ccccc2)nc1-c1ccccc1)CN1C(=O)NC2(CCCCC2)C1=O ZINC000023935175 557126185 /nfs/dbraw/zinc/12/61/85/557126185.db2.gz OEWJHRPHFFHKCB-UHFFFAOYSA-N 1 2 443.551 4.183 50 0 IIAALO O=S(=O)(NCc1cccc(Cn2cc[nH+]c2)c1)c1ccc(Cl)cc1C(F)(F)F ZINC000024687339 557158835 /nfs/dbraw/zinc/15/88/35/557158835.db2.gz YLOSJNUVWQMFEI-UHFFFAOYSA-N 1 2 429.851 4.082 50 0 IIAALO Cc1cccn2cc(-c3ccccc3NC(=O)C[C@H]3CSc4nc(C)c(C)c(=O)n43)[nH+]c12 ZINC000206902036 557166027 /nfs/dbraw/zinc/16/60/27/557166027.db2.gz PCMWLPSKRJRHDJ-KRWDZBQOSA-N 1 2 445.548 4.159 50 0 IIAALO Cn1cc[nH+]c1[C@H](NC(=O)CCCOc1ccc(Br)cc1)c1ccccc1 ZINC000024865179 557172188 /nfs/dbraw/zinc/17/21/88/557172188.db2.gz HFQLHDHNFRDELA-HXUWFJFHSA-N 1 2 428.330 4.247 50 0 IIAALO Cc1ccccc1C(=O)N[C@H](C(=O)Nc1nc(C[N@@H+]2CCC[C@@H](C)C2)cs1)C(C)C ZINC000024886570 557176903 /nfs/dbraw/zinc/17/69/03/557176903.db2.gz RJCJSUBLWUVZNM-UZLBHIALSA-N 1 2 428.602 4.077 50 0 IIAALO Cc1ccccc1C(=O)N[C@H](C(=O)Nc1nc(C[N@H+]2CCC[C@@H](C)C2)cs1)C(C)C ZINC000024886570 557176906 /nfs/dbraw/zinc/17/69/06/557176906.db2.gz RJCJSUBLWUVZNM-UZLBHIALSA-N 1 2 428.602 4.077 50 0 IIAALO O=C(CCN1c2ccccc2Sc2ccccc21)N1CC[NH+](Cc2cccnc2)CC1 ZINC000072232926 557194825 /nfs/dbraw/zinc/19/48/25/557194825.db2.gz WGGSKTKOVHSNAH-UHFFFAOYSA-N 1 2 430.577 4.419 50 0 IIAALO FC(F)(F)c1cnc(N2CCN(Cc3[nH+]ccn3Cc3ccccc3)CC2)c(Cl)c1 ZINC000026900171 557250527 /nfs/dbraw/zinc/25/05/27/557250527.db2.gz PTODKTMXBPWWIL-UHFFFAOYSA-N 1 2 435.881 4.321 50 0 IIAALO CC(=O)N1CCCN(c2nc(C[N@@H+](C)[C@@H](C)c3cccs3)nc3c(C)cccc32)CC1 ZINC000014969978 557263566 /nfs/dbraw/zinc/26/35/66/557263566.db2.gz ZSAQKOXTQFKGMU-SFHVURJKSA-N 1 2 437.613 4.251 50 0 IIAALO CC(=O)N1CCCN(c2nc(C[N@H+](C)[C@@H](C)c3cccs3)nc3c(C)cccc32)CC1 ZINC000014969978 557263574 /nfs/dbraw/zinc/26/35/74/557263574.db2.gz ZSAQKOXTQFKGMU-SFHVURJKSA-N 1 2 437.613 4.251 50 0 IIAALO COc1ccc(C2=C3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3N(c3ccccc3)[NH2+]2)cc1 ZINC000101361455 557276964 /nfs/dbraw/zinc/27/69/64/557276964.db2.gz IPKXEGBMKUGFHF-RBBKRZOGSA-N 1 2 431.879 4.131 50 0 IIAALO C[C@H](c1nnc(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000023483454 557363986 /nfs/dbraw/zinc/36/39/86/557363986.db2.gz MKGHSNXYPHODSN-HRCADAONSA-N 1 2 436.025 4.425 50 0 IIAALO Cc1ccccc1C(=O)N[C@@H](C(=O)Nc1nc(C[N@@H+]2CCC[C@@H](C)C2)cs1)C(C)C ZINC000105133603 557476046 /nfs/dbraw/zinc/47/60/46/557476046.db2.gz RJCJSUBLWUVZNM-OXQOHEQNSA-N 1 2 428.602 4.077 50 0 IIAALO Cc1ccccc1C(=O)N[C@@H](C(=O)Nc1nc(C[N@H+]2CCC[C@@H](C)C2)cs1)C(C)C ZINC000105133603 557476050 /nfs/dbraw/zinc/47/60/50/557476050.db2.gz RJCJSUBLWUVZNM-OXQOHEQNSA-N 1 2 428.602 4.077 50 0 IIAALO C[N@@H+]1C[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000107176904 557535334 /nfs/dbraw/zinc/53/53/34/557535334.db2.gz OUTUFTUYHVIXOP-GQOCTPOGSA-N 1 2 435.886 4.250 50 0 IIAALO C[N@H+]1C[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000107176904 557535336 /nfs/dbraw/zinc/53/53/36/557535336.db2.gz OUTUFTUYHVIXOP-GQOCTPOGSA-N 1 2 435.886 4.250 50 0 IIAALO OC1(c2cccc(OC(F)(F)F)c2)CC[NH+](Cc2csc([C@H]3CCCO3)n2)CC1 ZINC000225666275 557759742 /nfs/dbraw/zinc/75/97/42/557759742.db2.gz ULPLUZYHKXPPFU-QGZVFWFLSA-N 1 2 428.476 4.377 50 0 IIAALO C[C@@H](C[N@@H+]1CCO[C@H](c2nccs2)C1)C(=O)c1ccccc1NC(=O)OC(C)(C)C ZINC000225847144 557784660 /nfs/dbraw/zinc/78/46/60/557784660.db2.gz GBCXJLBAJTWJGL-YJBOKZPZSA-N 1 2 431.558 4.382 50 0 IIAALO C[C@@H](C[N@H+]1CCO[C@H](c2nccs2)C1)C(=O)c1ccccc1NC(=O)OC(C)(C)C ZINC000225847144 557784662 /nfs/dbraw/zinc/78/46/62/557784662.db2.gz GBCXJLBAJTWJGL-YJBOKZPZSA-N 1 2 431.558 4.382 50 0 IIAALO NNc1nc(N(c2ccccc2)c2ccccc2)nc(OC(C(F)(F)F)C(F)(F)F)[nH+]1 ZINC000000850708 557830885 /nfs/dbraw/zinc/83/08/85/557830885.db2.gz WXJDWOSJHJBREU-UHFFFAOYSA-N 1 2 444.339 4.499 50 0 IIAALO O=S(=O)(NC[C@H](c1ccc(F)cc1F)[NH+]1CCCC1)c1cc(Cl)ccc1Cl ZINC000238950234 557842237 /nfs/dbraw/zinc/84/22/37/557842237.db2.gz XGSIEJKLFVQFRL-QGZVFWFLSA-N 1 2 435.323 4.387 50 0 IIAALO O=C(NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1)OCc1ccccc1 ZINC000056896275 563142675 /nfs/dbraw/zinc/14/26/75/563142675.db2.gz GZKMUQYTBPGZSN-XMMPIXPASA-N 1 2 434.515 4.010 50 0 IIAALO O=C(CCCN1C(=O)c2cccc3cccc(c32)C1=O)Nc1cccc(Cn2cc[nH+]c2)c1 ZINC000025169475 568646815 /nfs/dbraw/zinc/64/68/15/568646815.db2.gz BYUKKXOWOFAIIH-UHFFFAOYSA-N 1 2 438.487 4.100 50 0 IIAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C[C@H](C)S3)c(C)c1 ZINC000015730523 568814109 /nfs/dbraw/zinc/81/41/09/568814109.db2.gz SSFXOVIJHVNELL-HNNXBMFYSA-N 1 2 433.599 4.465 50 0 IIAALO Cn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000015870670 568852267 /nfs/dbraw/zinc/85/22/67/568852267.db2.gz WELOTRRCPRFFCM-UHFFFAOYSA-N 1 2 427.476 4.438 50 0 IIAALO Cc1cccc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000015882018 568856334 /nfs/dbraw/zinc/85/63/34/568856334.db2.gz HTMDKTISOJPFOD-DEOSSOPVSA-N 1 2 443.547 4.017 50 0 IIAALO CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(C[N@H+](C)CCOc2ccccc2Cl)C1=O ZINC000016046991 568868859 /nfs/dbraw/zinc/86/88/59/568868859.db2.gz GLWQCPFDJIZDDO-QHCPKHFHSA-N 1 2 447.938 4.385 50 0 IIAALO CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(C[N@@H+](C)CCOc2ccccc2Cl)C1=O ZINC000016046991 568868862 /nfs/dbraw/zinc/86/88/62/568868862.db2.gz GLWQCPFDJIZDDO-QHCPKHFHSA-N 1 2 447.938 4.385 50 0 IIAALO NC(=O)c1c(NC(=O)CSc2ccccc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000016048047 568869444 /nfs/dbraw/zinc/86/94/44/568869444.db2.gz FOSBAUUJPHIIJM-UHFFFAOYSA-N 1 2 437.590 4.136 50 0 IIAALO NC(=O)c1c(NC(=O)CSc2ccccc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000016048047 568869445 /nfs/dbraw/zinc/86/94/45/568869445.db2.gz FOSBAUUJPHIIJM-UHFFFAOYSA-N 1 2 437.590 4.136 50 0 IIAALO C[C@H](C(=O)Nc1ccccc1-c1cn2c([nH+]1)CCCC2)n1nc(-c2ccccc2)ccc1=O ZINC000575620799 568883039 /nfs/dbraw/zinc/88/30/39/568883039.db2.gz SYSUXDJMVGKQAY-GOSISDBHSA-N 1 2 439.519 4.310 50 0 IIAALO C[C@H](NC(=O)C[N@@H+]1CCCC[C@H]1c1nc2ccccc2s1)c1ccc2c(c1)OCCO2 ZINC000239439329 568911629 /nfs/dbraw/zinc/91/16/29/568911629.db2.gz ZTVHNYJQXSQFLL-LPHOPBHVSA-N 1 2 437.565 4.472 50 0 IIAALO C[C@H](NC(=O)C[N@H+]1CCCC[C@H]1c1nc2ccccc2s1)c1ccc2c(c1)OCCO2 ZINC000239439329 568911631 /nfs/dbraw/zinc/91/16/31/568911631.db2.gz ZTVHNYJQXSQFLL-LPHOPBHVSA-N 1 2 437.565 4.472 50 0 IIAALO CCOc1ccc(C(=O)N2CCN(c3cc(C)[nH+]c(Nc4ccc(C)cc4)n3)CC2)cc1 ZINC000064799940 568961332 /nfs/dbraw/zinc/96/13/32/568961332.db2.gz FPAJTIZWCNCHFH-UHFFFAOYSA-N 1 2 431.540 4.198 50 0 IIAALO COc1ccccc1-c1csc2[nH]c(C[N@H+](C[C@@H](O)c3ccccc3)C3CC3)nc(=O)c12 ZINC000036206561 568973158 /nfs/dbraw/zinc/97/31/58/568973158.db2.gz UHFKUCUKDDPMKF-HXUWFJFHSA-N 1 2 447.560 4.358 50 0 IIAALO COc1ccccc1-c1csc2[nH]c(C[N@@H+](C[C@@H](O)c3ccccc3)C3CC3)nc(=O)c12 ZINC000036206561 568973159 /nfs/dbraw/zinc/97/31/59/568973159.db2.gz UHFKUCUKDDPMKF-HXUWFJFHSA-N 1 2 447.560 4.358 50 0 IIAALO Cc1ccc(S(=O)(=O)NCCn2c3ccccc3[nH+]c2CCc2ccccc2)c(C)c1 ZINC000064888174 568979403 /nfs/dbraw/zinc/97/94/03/568979403.db2.gz PBYNJIKQSSUOEG-UHFFFAOYSA-N 1 2 433.577 4.417 50 0 IIAALO CCc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)N[C@@H](C)c3ccccc3)C3CCCC3)CC2)cc1 ZINC000036252308 568984044 /nfs/dbraw/zinc/98/40/44/568984044.db2.gz DWUYEQJGMLJNDQ-HFZDXXHNSA-N 1 2 447.623 4.443 50 0 IIAALO CCc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)N[C@H](C)c3ccccc3)C3CCCC3)CC2)cc1 ZINC000036252312 568984097 /nfs/dbraw/zinc/98/40/97/568984097.db2.gz DWUYEQJGMLJNDQ-QFQXNSOFSA-N 1 2 447.623 4.443 50 0 IIAALO O=C(NCC1CCCCC1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036255123 568985019 /nfs/dbraw/zinc/98/50/19/568985019.db2.gz WJQFBLULGYMPMP-HSZRJFAPSA-N 1 2 446.035 4.353 50 0 IIAALO Cc1ccc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc1 ZINC000036311047 568996892 /nfs/dbraw/zinc/99/68/92/568996892.db2.gz MQNJMSXZAPDKMA-HSZRJFAPSA-N 1 2 438.547 4.481 50 0 IIAALO O=C(c1ccc(COc2ccc(OC(F)(F)F)cc2)o1)N1CCN(c2cccc[nH+]2)CC1 ZINC000036357598 569085179 /nfs/dbraw/zinc/08/51/79/569085179.db2.gz YINOLNIOPTVJHB-UHFFFAOYSA-N 1 2 447.413 4.115 50 0 IIAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(OC)c(OC)c1)[NH+]1C[C@@H](C)C[C@H](C)C1)S2 ZINC000036370454 569088695 /nfs/dbraw/zinc/08/86/95/569088695.db2.gz SRKGKCBQIXHYPJ-NJSLBKSFSA-N 1 2 430.574 4.143 50 0 IIAALO Cc1ccc(-c2noc(C[N@@H+]3CCCN(C(=O)c4ccc(F)cc4Cl)CC3)n2)cc1 ZINC000065172346 569113446 /nfs/dbraw/zinc/11/34/46/569113446.db2.gz ZHJWAIXJXLPAAM-UHFFFAOYSA-N 1 2 428.895 4.186 50 0 IIAALO Cc1ccc(-c2noc(C[N@H+]3CCCN(C(=O)c4ccc(F)cc4Cl)CC3)n2)cc1 ZINC000065172346 569113448 /nfs/dbraw/zinc/11/34/48/569113448.db2.gz ZHJWAIXJXLPAAM-UHFFFAOYSA-N 1 2 428.895 4.186 50 0 IIAALO COc1ccc(-c2noc(C3CC[NH+](CC(=O)Nc4cccc(SC)c4)CC3)n2)cc1 ZINC000065184183 569114045 /nfs/dbraw/zinc/11/40/45/569114045.db2.gz KYNBZTDSNLMTJF-UHFFFAOYSA-N 1 2 438.553 4.285 50 0 IIAALO Cc1ccc(-n2ncc(C(=O)NCc3ccc(N4CCCC4)[nH+]c3)c2C(F)(F)F)cc1 ZINC000036739636 569137442 /nfs/dbraw/zinc/13/74/42/569137442.db2.gz BLNNDWZLNCHTKU-UHFFFAOYSA-N 1 2 429.446 4.125 50 0 IIAALO COc1cccc(-c2nc3sc(C)cn3c2C[NH+]2CCN(C(=O)CC(C)(C)C)CC2)c1 ZINC000037399810 569194744 /nfs/dbraw/zinc/19/47/44/569194744.db2.gz BZQJXPPKXVCCJT-UHFFFAOYSA-N 1 2 440.613 4.460 50 0 IIAALO C[C@@H](c1ccccn1)[N@H+](CC(=O)Nc1sc2c(c1C(N)=O)CCCC2)Cc1ccccc1 ZINC000095456005 569368726 /nfs/dbraw/zinc/36/87/26/569368726.db2.gz UPTJXSRCANEVMN-KRWDZBQOSA-N 1 2 448.592 4.323 50 0 IIAALO C[C@@H](c1ccccn1)[N@@H+](CC(=O)Nc1sc2c(c1C(N)=O)CCCC2)Cc1ccccc1 ZINC000095456005 569368727 /nfs/dbraw/zinc/36/87/27/569368727.db2.gz UPTJXSRCANEVMN-KRWDZBQOSA-N 1 2 448.592 4.323 50 0 IIAALO O=C(Nc1cc[nH+]cc1N1CCCCC1)c1cccc(S(=O)(=O)Cc2ccccc2)c1 ZINC000096011172 569379692 /nfs/dbraw/zinc/37/96/92/569379692.db2.gz TXEULFWDDWCKMP-UHFFFAOYSA-N 1 2 435.549 4.298 50 0 IIAALO CC(C)(C)c1ccc([C@H](CC(=O)NCC[NH+]2CCOCC2)c2c[nH]c3ccccc32)cc1 ZINC000096278196 569388947 /nfs/dbraw/zinc/38/89/47/569388947.db2.gz JHSQGNFDLAQWKQ-QHCPKHFHSA-N 1 2 433.596 4.436 50 0 IIAALO CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)NC(C)(C)C)CC2)c1Cc1ccc(F)cc1 ZINC000096317014 569392987 /nfs/dbraw/zinc/39/29/87/569392987.db2.gz ATGZXSWRUOXSIQ-UHFFFAOYSA-N 1 2 439.579 4.276 50 0 IIAALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1Cc1ccccc1F ZINC000096316875 569393007 /nfs/dbraw/zinc/39/30/07/569393007.db2.gz CHQOOLPWVDAOMV-UHFFFAOYSA-N 1 2 448.517 4.494 50 0 IIAALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)N(C)C)CC2)c1Cc1ccc(Cl)cc1Cl ZINC000096317598 569393497 /nfs/dbraw/zinc/39/34/97/569393497.db2.gz FNDNSHOFWPGGAL-UHFFFAOYSA-N 1 2 448.398 4.364 50 0 IIAALO Cc1noc([C@H](Sc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)c2ccccc2)n1 ZINC000097000543 569402870 /nfs/dbraw/zinc/40/28/70/569402870.db2.gz HEMIIEDAUHTREM-OAQYLSRUSA-N 1 2 432.553 4.436 50 0 IIAALO O=C(c1ccccc1)N1CC[NH+](CCCc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 ZINC000029454208 569430458 /nfs/dbraw/zinc/43/04/58/569430458.db2.gz UPDBZLSKGXDELP-UHFFFAOYSA-N 1 2 444.457 4.146 50 0 IIAALO Cc1ccc(C)c(N2CC[NH+](Cc3nnc(-c4cccc(Br)c4)o3)CC2)c1 ZINC000058024106 569445444 /nfs/dbraw/zinc/44/54/44/569445444.db2.gz BTBUFRXIHQPACD-UHFFFAOYSA-N 1 2 427.346 4.438 50 0 IIAALO CC[C@@H](c1nnc(SCC(=O)c2cc(C)n(C)c2C)n1Cc1ccccc1)[NH+](C)C ZINC000003552691 569453851 /nfs/dbraw/zinc/45/38/51/569453851.db2.gz NUMWFLKEBZBLIH-FQEVSTJZSA-N 1 2 425.602 4.269 50 0 IIAALO C[NH+]1CCN(C(=O)c2ccccc2NC(=O)CC2c3ccccc3Oc3ccccc32)CC1 ZINC000032432574 569461718 /nfs/dbraw/zinc/46/17/18/569461718.db2.gz RJZMVFMXVDLXRQ-UHFFFAOYSA-N 1 2 441.531 4.341 50 0 IIAALO O=C(NCc1cccs1)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000038554798 569463995 /nfs/dbraw/zinc/46/39/95/569463995.db2.gz ABQRZEOCUKHTNO-UHFFFAOYSA-N 1 2 431.565 4.178 50 0 IIAALO CCOc1cccc(CNc2c(C(=O)N3CCOCC3)c[nH+]c3ccc(Cl)cc32)c1 ZINC000067288334 569467387 /nfs/dbraw/zinc/46/73/87/569467387.db2.gz ZADFKTXXGLEGDJ-UHFFFAOYSA-N 1 2 425.916 4.371 50 0 IIAALO COc1ccc(-c2csc(NC(=O)c3cccc(NC(=O)CCn4cc[nH+]c4)c3)n2)cc1 ZINC000040157953 569494447 /nfs/dbraw/zinc/49/44/47/569494447.db2.gz IFQVKPKFZRPYCC-UHFFFAOYSA-N 1 2 447.520 4.296 50 0 IIAALO CCCCn1c(SCc2nc3sc(C)c(C)c3c(=O)[nH]2)nnc1[C@@H](CC)[NH+](C)C ZINC000008993809 569495516 /nfs/dbraw/zinc/49/55/16/569495516.db2.gz XQHYTTBKZWFUCP-CQSZACIVSA-N 1 2 434.635 4.298 50 0 IIAALO Cc1ccc([C@@H](C)NC(=O)C[N@@H+]2CCc3ccccc3[C@H]2C(=O)N2CCCCC2)c(C)c1 ZINC000245237952 569500485 /nfs/dbraw/zinc/50/04/85/569500485.db2.gz MWFVTFSOGGYSEJ-RLWLMLJZSA-N 1 2 433.596 4.093 50 0 IIAALO Cc1ccc([C@@H](C)NC(=O)C[N@H+]2CCc3ccccc3[C@H]2C(=O)N2CCCCC2)c(C)c1 ZINC000245237952 569500486 /nfs/dbraw/zinc/50/04/86/569500486.db2.gz MWFVTFSOGGYSEJ-RLWLMLJZSA-N 1 2 433.596 4.093 50 0 IIAALO CCc1ccc([C@H](C)NC(=O)C[N@@H+]2CCc3ccccc3[C@H]2C(=O)N2CCCCC2)cc1 ZINC000245237918 569500505 /nfs/dbraw/zinc/50/05/05/569500505.db2.gz IZVOXPAMEXVSDV-FNZWTVRRSA-N 1 2 433.596 4.038 50 0 IIAALO CCc1ccc([C@H](C)NC(=O)C[N@H+]2CCc3ccccc3[C@H]2C(=O)N2CCCCC2)cc1 ZINC000245237918 569500506 /nfs/dbraw/zinc/50/05/06/569500506.db2.gz IZVOXPAMEXVSDV-FNZWTVRRSA-N 1 2 433.596 4.038 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)COc1ccccc1Cc1ccccc1)c1ccc(F)cc1 ZINC000009200316 569511182 /nfs/dbraw/zinc/51/11/82/569511182.db2.gz VPLDOKJRHHDTRS-VWLOTQADSA-N 1 2 429.495 4.435 50 0 IIAALO C[C@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009219712 569512495 /nfs/dbraw/zinc/51/24/95/569512495.db2.gz MDFWNBBAZKKJMD-FXAWDEMLSA-N 1 2 436.943 4.255 50 0 IIAALO CC[N@H+](CCCNS(=O)(=O)c1cc(-c2onc(C)c2C)ccc1OC)c1ccccc1 ZINC000009229007 569513655 /nfs/dbraw/zinc/51/36/55/569513655.db2.gz NFVCCUIEFCQBTN-UHFFFAOYSA-N 1 2 443.569 4.162 50 0 IIAALO CC[N@@H+](CCCNS(=O)(=O)c1cc(-c2onc(C)c2C)ccc1OC)c1ccccc1 ZINC000009229007 569513656 /nfs/dbraw/zinc/51/36/56/569513656.db2.gz NFVCCUIEFCQBTN-UHFFFAOYSA-N 1 2 443.569 4.162 50 0 IIAALO CCCCn1c(SCc2nc3sc4c(c3c(=O)[nH]2)CCC4)nnc1[C@H](CC)[NH+](C)C ZINC000009313631 569521909 /nfs/dbraw/zinc/52/19/09/569521909.db2.gz AUIITWOXBFLYPE-AWEZNQCLSA-N 1 2 446.646 4.170 50 0 IIAALO COc1ccc(/N=c2\scc(-c3ccc(OC)cc3)n2CCC[NH+]2CCOCC2)cc1 ZINC000009346430 569524222 /nfs/dbraw/zinc/52/42/22/569524222.db2.gz 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CC[N@@H+](CCCNC(=O)[C@H]1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1 ZINC000035510054 521019080 /nfs/dbraw/zinc/01/90/80/521019080.db2.gz QJONINDDRIOZAA-FQEVSTJZSA-N 1 2 427.976 4.225 50 0 IIAALO CC[NH+]1CCN([C@@H](c2ccc(Cl)cc2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000022798447 521695344 /nfs/dbraw/zinc/69/53/44/521695344.db2.gz OWEDDPSLTSGTKW-KRWDZBQOSA-N 1 2 443.960 4.137 50 0 IIAALO C[N@H+](CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)Cc1ccccc1Cl ZINC000012824716 522455969 /nfs/dbraw/zinc/45/59/69/522455969.db2.gz RTGNQAOYEYHZBF-KRWDZBQOSA-N 1 2 425.838 4.078 50 0 IIAALO C[N@@H+](CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)Cc1ccccc1Cl ZINC000012824716 522455978 /nfs/dbraw/zinc/45/59/78/522455978.db2.gz RTGNQAOYEYHZBF-KRWDZBQOSA-N 1 2 425.838 4.078 50 0 IIAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1cccs1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036040786 523046863 /nfs/dbraw/zinc/04/68/63/523046863.db2.gz WACYVXCSJUDLJI-FQEVSTJZSA-N 1 2 440.540 4.434 50 0 IIAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1cccs1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036040786 523046868 /nfs/dbraw/zinc/04/68/68/523046868.db2.gz WACYVXCSJUDLJI-FQEVSTJZSA-N 1 2 440.540 4.434 50 0 IIAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)N1CCc3ccccc31)CC2 ZINC000035400139 523052396 /nfs/dbraw/zinc/05/23/96/523052396.db2.gz YJOWJAKKMLZQLJ-RUZDIDTESA-N 1 2 434.561 4.302 50 0 IIAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)N1CCc3ccccc31)CC2 ZINC000035400139 523052402 /nfs/dbraw/zinc/05/24/02/523052402.db2.gz YJOWJAKKMLZQLJ-RUZDIDTESA-N 1 2 434.561 4.302 50 0 IIAALO COc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)CCc2cn3ccccc3[nH+]2)cc1 ZINC000012316556 523353143 /nfs/dbraw/zinc/35/31/43/523353143.db2.gz KPUPHUGSGTXTBQ-JOCHJYFZSA-N 1 2 443.551 4.291 50 0 IIAALO COc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3cc(C)ccc3C)CC2)cc1 ZINC000035887431 523653729 /nfs/dbraw/zinc/65/37/29/523653729.db2.gz AEFMIFFUZPTMKK-UHFFFAOYSA-N 1 2 444.579 4.272 50 0 IIAALO COc1ccccc1C(=O)N[C@H](C)[C@@H](c1cccs1)[NH+]1CCN(Cc2ccccc2)CC1 ZINC000022784937 524354530 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440.632 4.110 50 0 IIAALO O=C(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1)Oc1ccccc1 ZINC000022851313 526490955 /nfs/dbraw/zinc/49/09/55/526490955.db2.gz YFOSQZNFNWEPGQ-QHCPKHFHSA-N 1 2 445.519 4.067 50 0 IIAALO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCc2[nH+]c[nH]c2[C@H]1c1ccccn1 ZINC000012307195 526728322 /nfs/dbraw/zinc/72/83/22/526728322.db2.gz MOWCNJUHVCBFFK-JOCHJYFZSA-N 1 2 449.898 4.298 50 0 IIAALO O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)NC(c1ccccc1)c1ccccc1 ZINC000022034592 526767769 /nfs/dbraw/zinc/76/77/69/526767769.db2.gz NDERJCAQKBUORN-JLHYYAGUSA-N 1 2 425.576 4.223 50 0 IIAALO O=C(CS[C@@H]1CCc2ccccc2NC1=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000020713868 527031761 /nfs/dbraw/zinc/03/17/61/527031761.db2.gz ANXOIGNPEGGEMM-MFJULSPGSA-N 1 2 435.593 4.180 50 0 IIAALO Cn1ccnc1C(=O)[C@H]1CCC[N@H+](Cc2nc(C(c3ccccc3)c3ccccc3)no2)C1 ZINC000012305654 527425230 /nfs/dbraw/zinc/42/52/30/527425230.db2.gz ZTCVYDIRMYVKBL-NRFANRHFSA-N 1 2 441.535 4.078 50 0 IIAALO Cn1ccnc1C(=O)[C@H]1CCC[N@@H+](Cc2nc(C(c3ccccc3)c3ccccc3)no2)C1 ZINC000012305654 527425234 /nfs/dbraw/zinc/42/52/34/527425234.db2.gz ZTCVYDIRMYVKBL-NRFANRHFSA-N 1 2 441.535 4.078 50 0 IIAALO Cn1cc[nH+]c1[C@H]1CCCCN1Cc1c(C(=O)N2CCCCCCC2)nc2sccn12 ZINC000012433956 527467706 /nfs/dbraw/zinc/46/77/06/527467706.db2.gz JQFZEIRIELRPKR-GOSISDBHSA-N 1 2 440.617 4.263 50 0 IIAALO O[C@@H](CCc1ccccc1)c1ccc2c(c1)C[N@@H+](Cc1cccn1-c1ncccn1)CCO2 ZINC000012281010 527645824 /nfs/dbraw/zinc/64/58/24/527645824.db2.gz NCSZNABBEXCEJX-VWLOTQADSA-N 1 2 440.547 4.328 50 0 IIAALO O[C@@H](CCc1ccccc1)c1ccc2c(c1)C[N@H+](Cc1cccn1-c1ncccn1)CCO2 ZINC000012281010 527645828 /nfs/dbraw/zinc/64/58/28/527645828.db2.gz NCSZNABBEXCEJX-VWLOTQADSA-N 1 2 440.547 4.328 50 0 IIAALO CC(C)n1ncc2c1nc(-c1ccccc1)cc2C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000009639165 535133075 /nfs/dbraw/zinc/13/30/75/535133075.db2.gz VIPRZTSEYVHION-UHFFFAOYSA-N 1 2 426.524 4.037 50 0 IIAALO CC1CCN(c2nc(N3CCCCC3)c3c([nH+]2)CCN(C(=O)c2ccc(F)cc2)C3)CC1 ZINC000034756054 555901415 /nfs/dbraw/zinc/90/14/15/555901415.db2.gz YAZPPWMJRWHCGV-UHFFFAOYSA-N 1 2 437.563 4.041 50 0 IIAALO O=C(NCc1ccncc1)C1CCN(c2[nH+]c3ccccc3n2CCc2ccccc2)CC1 ZINC000034910082 555923008 /nfs/dbraw/zinc/92/30/08/555923008.db2.gz HKDOJHIUVLQHOW-UHFFFAOYSA-N 1 2 439.563 4.207 50 0 IIAALO CCCN(C)c1cc(CC)[nH+]c(SCc2cccc(C(=O)NC[C@H]3CCCO3)c2)n1 ZINC000006765333 556103647 /nfs/dbraw/zinc/10/36/47/556103647.db2.gz QVKVKCWZCWQWFN-HXUWFJFHSA-N 1 2 428.602 4.086 50 0 IIAALO O=C(c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000013987181 556352211 /nfs/dbraw/zinc/35/22/11/556352211.db2.gz MJCDVDYOKWMFJW-RUZDIDTESA-N 1 2 444.506 4.238 50 0 IIAALO CC(C)Cc1cc(C[N@@H+]2CCC[C@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)n[nH]1 ZINC000011819019 556361068 /nfs/dbraw/zinc/36/10/68/556361068.db2.gz KKYDDHTYRTXRNZ-GOSISDBHSA-N 1 2 429.008 4.322 50 0 IIAALO CC(C)Cc1cc(C[N@H+]2CCC[C@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)n[nH]1 ZINC000011819019 556361072 /nfs/dbraw/zinc/36/10/72/556361072.db2.gz KKYDDHTYRTXRNZ-GOSISDBHSA-N 1 2 429.008 4.322 50 0 IIAALO CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(C[N@H+](C)Cc2ccc(OCC)cc2)C1=O ZINC000014231887 556398238 /nfs/dbraw/zinc/39/82/38/556398238.db2.gz HQRLCXJYEDQWND-DEOSSOPVSA-N 1 2 427.520 4.251 50 0 IIAALO CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(C[N@@H+](C)Cc2ccc(OCC)cc2)C1=O ZINC000014231887 556398240 /nfs/dbraw/zinc/39/82/40/556398240.db2.gz HQRLCXJYEDQWND-DEOSSOPVSA-N 1 2 427.520 4.251 50 0 IIAALO Cc1cc(C(=O)C[N@H+](C)Cc2ccsc2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000012975768 556421376 /nfs/dbraw/zinc/42/13/76/556421376.db2.gz OUUGMGMWBGNQHJ-UHFFFAOYSA-N 1 2 448.592 4.268 50 0 IIAALO Cc1cc(C(=O)C[N@@H+](C)Cc2ccsc2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000012975768 556421379 /nfs/dbraw/zinc/42/13/79/556421379.db2.gz OUUGMGMWBGNQHJ-UHFFFAOYSA-N 1 2 448.592 4.268 50 0 IIAALO COc1cccc(NC(=O)C[N@H+](C)[C@@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)c1 ZINC000013114869 556467543 /nfs/dbraw/zinc/46/75/43/556467543.db2.gz PTQBYEDGNXGMCF-KBPBESRZSA-N 1 2 438.355 4.138 50 0 IIAALO COc1cccc(NC(=O)C[N@@H+](C)[C@@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)c1 ZINC000013114869 556467546 /nfs/dbraw/zinc/46/75/46/556467546.db2.gz PTQBYEDGNXGMCF-KBPBESRZSA-N 1 2 438.355 4.138 50 0 IIAALO C[C@H](c1nc2cc(Cl)ccc2n1Cc1ccccc1)[NH+]1CCN(c2ncccn2)CC1 ZINC000029450059 556475710 /nfs/dbraw/zinc/47/57/10/556475710.db2.gz TYPWCDFJZYAHRQ-GOSISDBHSA-N 1 2 432.959 4.411 50 0 IIAALO CC1CC[NH+](CN2c3ccccc3[C@]3(SCC(=O)N3c3ccc(Cl)cc3)C2=O)CC1 ZINC000015303732 556517171 /nfs/dbraw/zinc/51/71/71/556517171.db2.gz IMBAFYBFHFBLBQ-QHCPKHFHSA-N 1 2 441.984 4.309 50 0 IIAALO C[N@@H+]1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000013591551 556529819 /nfs/dbraw/zinc/52/98/19/556529819.db2.gz ZBYFUFMZBYLLLU-QATBIIFWSA-N 1 2 435.886 4.250 50 0 IIAALO C[N@H+]1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000013591551 556529823 /nfs/dbraw/zinc/52/98/23/556529823.db2.gz ZBYFUFMZBYLLLU-QATBIIFWSA-N 1 2 435.886 4.250 50 0 IIAALO Cc1nc(CN(C)c2nc(C[NH+]3CCCCC3)nc3scc(-c4ccccc4)c32)n[nH]1 ZINC000072307708 556562193 /nfs/dbraw/zinc/56/21/93/556562193.db2.gz SAGQHAOPASHJLL-UHFFFAOYSA-N 1 2 433.585 4.407 50 0 IIAALO CC(C)C[C@]1(c2ccccc2)NC(=O)N(C[N@H+](C)CCOc2ccccc2Cl)C1=O ZINC000016047058 556580584 /nfs/dbraw/zinc/58/05/84/556580584.db2.gz IGWLSIRRCWURPU-HSZRJFAPSA-N 1 2 429.948 4.102 50 0 IIAALO CC(C)C[C@]1(c2ccccc2)NC(=O)N(C[N@@H+](C)CCOc2ccccc2Cl)C1=O ZINC000016047058 556580587 /nfs/dbraw/zinc/58/05/87/556580587.db2.gz IGWLSIRRCWURPU-HSZRJFAPSA-N 1 2 429.948 4.102 50 0 IIAALO Cc1nonc1N1CC[NH+](Cc2cn(-c3ccc(C)cc3)nc2-c2ccc(F)cc2)CC1 ZINC000055154430 556736403 /nfs/dbraw/zinc/73/64/03/556736403.db2.gz DMYCUZQQQXHVGZ-UHFFFAOYSA-N 1 2 432.503 4.000 50 0 IIAALO O=S(=O)(c1c(F)cccc1F)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000034185903 556799633 /nfs/dbraw/zinc/79/96/33/556799633.db2.gz KRVHEWGMNRJPBP-UHFFFAOYSA-N 1 2 428.504 4.061 50 0 IIAALO CCOC(=O)c1c(NC(=O)C[N@H+](C)Cc2ccc(OC(F)F)cc2)sc2c1CCC2 ZINC000003378795 556816328 /nfs/dbraw/zinc/81/63/28/556816328.db2.gz CGXFRGKKFFPQEB-UHFFFAOYSA-N 1 2 438.496 4.085 50 0 IIAALO CCOC(=O)c1c(NC(=O)C[N@@H+](C)Cc2ccc(OC(F)F)cc2)sc2c1CCC2 ZINC000003378795 556816330 /nfs/dbraw/zinc/81/63/30/556816330.db2.gz CGXFRGKKFFPQEB-UHFFFAOYSA-N 1 2 438.496 4.085 50 0 IIAALO COC(=O)c1sc2nc(C[NH+]3CCSCC3)ccc2c1NC(=O)CC1CCCC1 ZINC000064131769 556822756 /nfs/dbraw/zinc/82/27/56/556822756.db2.gz VFLCVQMEHUNUDE-UHFFFAOYSA-N 1 2 433.599 4.151 50 0 IIAALO COc1ccc(C)c2sc(N(CCC[NH+]3CCOCC3)C(=O)C3CCCCC3)nc21 ZINC000022997886 556838789 /nfs/dbraw/zinc/83/87/89/556838789.db2.gz JTAZDVIURCCCBP-UHFFFAOYSA-N 1 2 431.602 4.249 50 0 IIAALO O=C(CSc1ccccc1)N(CCC[NH+]1CCOCC1)c1nc2ccccc2s1 ZINC000022997289 556839067 /nfs/dbraw/zinc/83/90/67/556839067.db2.gz HBSBHQBYYCCBOJ-UHFFFAOYSA-N 1 2 427.595 4.144 50 0 IIAALO O=C1C[C@H]([NH+]2CCN(c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000019731314 556876618 /nfs/dbraw/zinc/87/66/18/556876618.db2.gz RBBKVGZTVNKVDT-SFHVURJKSA-N 1 2 438.742 4.101 50 0 IIAALO CCOc1cc(-c2nn3c(C[NH+]4CCCCCC4)nnc3s2)cc(OCC)c1OCC ZINC000071260597 556879854 /nfs/dbraw/zinc/87/98/54/556879854.db2.gz XLSXSTXPGWTMAL-UHFFFAOYSA-N 1 2 445.589 4.425 50 0 IIAALO COCCN1CC[NH+](Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1 ZINC000019837715 556928339 /nfs/dbraw/zinc/92/83/39/556928339.db2.gz FBFVJFCZKCCPFD-UHFFFAOYSA-N 1 2 430.552 4.109 50 0 IIAALO CCOc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000019863538 556934192 /nfs/dbraw/zinc/93/41/92/556934192.db2.gz BGUGAIUOOIFTDD-UHFFFAOYSA-N 1 2 436.577 4.181 50 0 IIAALO COc1ccc(OCCn2c3ccccc3n(CCOc3ccc(OC)cc3)c2=[NH2+])cc1 ZINC000019900325 556941785 /nfs/dbraw/zinc/94/17/85/556941785.db2.gz KZRRDPUHCNQBKE-UHFFFAOYSA-N 1 2 433.508 4.097 50 0 IIAALO Cc1sc(NC(=O)c2ccc(F)cc2)c(C[NH+]2CCN(C(=O)c3ccco3)CC2)c1C ZINC000019924434 556944362 /nfs/dbraw/zinc/94/43/62/556944362.db2.gz FQEFOYHMBTXOFL-UHFFFAOYSA-N 1 2 441.528 4.307 50 0 IIAALO Cn1cc(C[N@@H+]2CCC[C@@H]2c2nc3cc(F)ccc3[nH]2)c(-c2ccc3c(c2)OCCO3)n1 ZINC000020117992 556987169 /nfs/dbraw/zinc/98/71/69/556987169.db2.gz RTIOIJGBDQALHO-HXUWFJFHSA-N 1 2 433.487 4.211 50 0 IIAALO Cn1cc(C[N@H+]2CCC[C@@H]2c2nc3cc(F)ccc3[nH]2)c(-c2ccc3c(c2)OCCO3)n1 ZINC000020117992 556987171 /nfs/dbraw/zinc/98/71/71/556987171.db2.gz RTIOIJGBDQALHO-HXUWFJFHSA-N 1 2 433.487 4.211 50 0 IIAALO O=C(NC(=S)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccc(Cl)cc1Cl ZINC000020229927 557001780 /nfs/dbraw/zinc/00/17/80/557001780.db2.gz LUDQOLLXZLHEES-QPJJXVBHSA-N 1 2 434.392 4.339 50 0 IIAALO CCCCSc1nc2sc3c(c2c(NCC[NH+]2CCOCC2)n1)CC(C)(C)OC3 ZINC000020357474 557011302 /nfs/dbraw/zinc/01/13/02/557011302.db2.gz DLTDDTDOALYLNT-UHFFFAOYSA-N 1 2 436.647 4.179 50 0 IIAALO Cc1sc(-c2nc(C(C)C)cs2)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000033290143 557072316 /nfs/dbraw/zinc/07/23/16/557072316.db2.gz QFGVBZIAZAAAGT-UHFFFAOYSA-N 1 2 448.639 4.209 50 0 IIAALO Cc1ccc(O[C@@H](C)C(=O)N[C@H](c2[nH+]ccn2C)c2ccccc2)c(Br)c1 ZINC000048361790 557073610 /nfs/dbraw/zinc/07/36/10/557073610.db2.gz RTDMNNBZYHBVGQ-KXBFYZLASA-N 1 2 428.330 4.164 50 0 IIAALO CC[N@H+](CCCNC(=O)CCc1nnc2ccc(-c3ccc(C)cc3)nn21)c1ccccc1 ZINC000033309553 557092358 /nfs/dbraw/zinc/09/23/58/557092358.db2.gz JVICLGOAATYFBK-UHFFFAOYSA-N 1 2 442.567 4.065 50 0 IIAALO CC[N@@H+](CCCNC(=O)CCc1nnc2ccc(-c3ccc(C)cc3)nn21)c1ccccc1 ZINC000033309553 557092360 /nfs/dbraw/zinc/09/23/60/557092360.db2.gz JVICLGOAATYFBK-UHFFFAOYSA-N 1 2 442.567 4.065 50 0 IIAALO Cc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccccc2)CC3)c(C)c1 ZINC000033331762 557115583 /nfs/dbraw/zinc/11/55/83/557115583.db2.gz SJLSVSIFSWABIP-UHFFFAOYSA-N 1 2 434.565 4.088 50 0 IIAALO Cc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccccc2)CC3)c(C)c1 ZINC000033331762 557115585 /nfs/dbraw/zinc/11/55/85/557115585.db2.gz SJLSVSIFSWABIP-UHFFFAOYSA-N 1 2 434.565 4.088 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccccc1 ZINC000023774213 557115605 /nfs/dbraw/zinc/11/56/05/557115605.db2.gz QMBFOXLVSNBDQR-SFHVURJKSA-N 1 2 439.928 4.121 50 0 IIAALO COc1cc(C)c(C[NH+]2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1OC ZINC000023816469 557117699 /nfs/dbraw/zinc/11/76/99/557117699.db2.gz YVUOYVKGRUVKTB-UHFFFAOYSA-N 1 2 429.870 4.402 50 0 IIAALO Cc1cc(CSc2ccccc2C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)no1 ZINC000023907773 557124425 /nfs/dbraw/zinc/12/44/25/557124425.db2.gz QUUGXHHGRUZMIZ-UHFFFAOYSA-N 1 2 449.576 4.168 50 0 IIAALO COc1ccc([C@@H]2CCC[N@@H+]2CC(=O)Nc2cc(C)nn2-c2ccc(C)cc2)c(OC)c1 ZINC000023907997 557124778 /nfs/dbraw/zinc/12/47/78/557124778.db2.gz UEUAZJOMVLBXKK-QFIPXVFZSA-N 1 2 434.540 4.282 50 0 IIAALO COc1ccc([C@@H]2CCC[N@H+]2CC(=O)Nc2cc(C)nn2-c2ccc(C)cc2)c(OC)c1 ZINC000023907997 557124780 /nfs/dbraw/zinc/12/47/80/557124780.db2.gz UEUAZJOMVLBXKK-QFIPXVFZSA-N 1 2 434.540 4.282 50 0 IIAALO C[N@H+](CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2)Cc1cccc(F)c1 ZINC000024071729 557135145 /nfs/dbraw/zinc/13/51/45/557135145.db2.gz QQEGJMFXWFLHOW-UHFFFAOYSA-N 1 2 426.513 4.324 50 0 IIAALO C[N@@H+](CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2)Cc1cccc(F)c1 ZINC000024071729 557135148 /nfs/dbraw/zinc/13/51/48/557135148.db2.gz QQEGJMFXWFLHOW-UHFFFAOYSA-N 1 2 426.513 4.324 50 0 IIAALO CCCOc1ccc2ccccc2c1C[N@H+](C)Cc1nc2cc(C(=O)OC)ccc2c(=O)[nH]1 ZINC000024747255 557161806 /nfs/dbraw/zinc/16/18/06/557161806.db2.gz JUUBKCFDDAMPBN-UHFFFAOYSA-N 1 2 445.519 4.284 50 0 IIAALO CCCOc1ccc2ccccc2c1C[N@@H+](C)Cc1nc2cc(C(=O)OC)ccc2c(=O)[nH]1 ZINC000024747255 557161809 /nfs/dbraw/zinc/16/18/09/557161809.db2.gz JUUBKCFDDAMPBN-UHFFFAOYSA-N 1 2 445.519 4.284 50 0 IIAALO Cc1ccc(OCC(=O)Nc2nc(C[NH+]3CCC(C)CC3)cs2)c2c1[C@H](C)CC2=O ZINC000024924964 557179381 /nfs/dbraw/zinc/17/93/81/557179381.db2.gz FVDKUYAFGRGCBP-MRXNPFEDSA-N 1 2 427.570 4.391 50 0 IIAALO C[C@@H](c1nnc(-c2cccs2)o1)[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000025151807 557197121 /nfs/dbraw/zinc/19/71/21/557197121.db2.gz OFTKJKKMVBUSGD-AWEZNQCLSA-N 1 2 425.510 4.225 50 0 IIAALO O=C(Cc1csc(-c2ccccc2Cl)n1)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000027673938 557271244 /nfs/dbraw/zinc/27/12/44/557271244.db2.gz QAXLQCDYXGZAGQ-IBGZPJMESA-N 1 2 441.984 4.023 50 0 IIAALO O=C(Cc1csc(-c2ccccc2Cl)n1)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000027673938 557271247 /nfs/dbraw/zinc/27/12/47/557271247.db2.gz QAXLQCDYXGZAGQ-IBGZPJMESA-N 1 2 441.984 4.023 50 0 IIAALO N=c1c2c(ncn1CCCn1cc[nH+]c1)Oc1cc(O)ccc1[C@H]2c1ccc(Cl)cc1 ZINC000101352600 557274933 /nfs/dbraw/zinc/27/49/33/557274933.db2.gz QXSIDXHLNUPXOS-HXUWFJFHSA-N 1 2 433.899 4.294 50 0 IIAALO CCOC(=O)[C@@H](C)[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)[C@H](C)CC ZINC000103065829 557417667 /nfs/dbraw/zinc/41/76/67/557417667.db2.gz MEDXIJAZHCJOLO-TZIWHRDSSA-N 1 2 428.573 4.211 50 0 IIAALO CCOC(=O)[C@@H](C)[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)[C@H](C)CC ZINC000103065829 557417670 /nfs/dbraw/zinc/41/76/70/557417670.db2.gz MEDXIJAZHCJOLO-TZIWHRDSSA-N 1 2 428.573 4.211 50 0 IIAALO C[C@@H]1C[N@@H+]([C@H](CNC(=O)c2cccnc2Nc2cccc(F)c2)c2cccs2)CCO1 ZINC000107585725 557536468 /nfs/dbraw/zinc/53/64/68/557536468.db2.gz SVWXENNGFULWIS-OXQOHEQNSA-N 1 2 440.544 4.218 50 0 IIAALO C[C@@H]1C[N@H+]([C@H](CNC(=O)c2cccnc2Nc2cccc(F)c2)c2cccs2)CCO1 ZINC000107585725 557536469 /nfs/dbraw/zinc/53/64/69/557536469.db2.gz SVWXENNGFULWIS-OXQOHEQNSA-N 1 2 440.544 4.218 50 0 IIAALO COc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(F)cc3F)[NH+]3CCCC3)no2)cc1 ZINC000227155741 557812587 /nfs/dbraw/zinc/81/25/87/557812587.db2.gz QWXMCJGFZWVKTP-OAQYLSRUSA-N 1 2 427.451 4.195 50 0 IIAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)N(C)Cc1ccsc1)CC2 ZINC000015297372 568754996 /nfs/dbraw/zinc/75/49/96/568754996.db2.gz CCSWGKSSVYQXCO-VWLOTQADSA-N 1 2 436.577 4.371 50 0 IIAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)N(C)Cc1ccsc1)CC2 ZINC000015297372 568754997 /nfs/dbraw/zinc/75/49/97/568754997.db2.gz CCSWGKSSVYQXCO-VWLOTQADSA-N 1 2 436.577 4.371 50 0 IIAALO O=C(Nc1ccccc1)C1CC[NH+](CCS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 ZINC000015550902 568797954 /nfs/dbraw/zinc/79/79/54/568797954.db2.gz CEMXYAIGOYPWOT-UHFFFAOYSA-N 1 2 441.380 4.118 50 0 IIAALO COc1cc(OC)cc([C@H](NC(=O)C(c2ccccc2)c2ccccc2)c2[nH+]ccn2C)c1 ZINC000016471402 568907870 /nfs/dbraw/zinc/90/78/70/568907870.db2.gz ZWGSJMFRTSNUAL-VWLOTQADSA-N 1 2 441.531 4.475 50 0 IIAALO CCc1ccc([C@@H](C)NC(=O)C[N@@H+]2CCc3ccccc3[C@@H]2C(=O)N2CCCCC2)cc1 ZINC000064611391 568940261 /nfs/dbraw/zinc/94/02/61/568940261.db2.gz IZVOXPAMEXVSDV-FQRUVTKNSA-N 1 2 433.596 4.038 50 0 IIAALO CCc1ccc([C@@H](C)NC(=O)C[N@H+]2CCc3ccccc3[C@@H]2C(=O)N2CCCCC2)cc1 ZINC000064611391 568940262 /nfs/dbraw/zinc/94/02/62/568940262.db2.gz IZVOXPAMEXVSDV-FQRUVTKNSA-N 1 2 433.596 4.038 50 0 IIAALO CC(C)c1ccc(CN(Cc2nc(C(=O)N3CC[NH+](C)CC3)co2)Cc2ccccc2)cc1 ZINC000036073707 568946273 /nfs/dbraw/zinc/94/62/73/568946273.db2.gz HKAJTOWIGQDVGD-UHFFFAOYSA-N 1 2 446.595 4.388 50 0 IIAALO CC(C)CNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000036251493 568984633 /nfs/dbraw/zinc/98/46/33/568984633.db2.gz OXYLYHYNBXJJMX-HXUWFJFHSA-N 1 2 440.415 4.082 50 0 IIAALO O=C(Nc1ccc(F)cc1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000036311202 568997115 /nfs/dbraw/zinc/99/71/15/568997115.db2.gz DHTPZKJPARUQFM-JOCHJYFZSA-N 1 2 443.950 4.434 50 0 IIAALO O=C(Nc1cccc(Cl)c1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2)CC1 ZINC000036311591 568998043 /nfs/dbraw/zinc/99/80/43/568998043.db2.gz YIZVJXABPJSTHY-QFIPXVFZSA-N 1 2 425.960 4.295 50 0 IIAALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OCc3ccccc3Cl)co1)CC2 ZINC000036354653 569084224 /nfs/dbraw/zinc/08/42/24/569084224.db2.gz TUNUPFIUASICBQ-UHFFFAOYSA-N 1 2 441.911 4.448 50 0 IIAALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OCc3ccccc3Cl)co1)CC2 ZINC000036354653 569084225 /nfs/dbraw/zinc/08/42/25/569084225.db2.gz TUNUPFIUASICBQ-UHFFFAOYSA-N 1 2 441.911 4.448 50 0 IIAALO O=C(c1ccc2c(c1)OCO2)N1CCC[C@]2(C1)Nc1ccccc1NC2=[NH+]C1CCCC1 ZINC000065259974 569124979 /nfs/dbraw/zinc/12/49/79/569124979.db2.gz ZFEBEAOMWHZNCD-RUZDIDTESA-N 1 2 432.524 4.078 50 0 IIAALO O=C(CCC1CCN(c2cc(NC3CC3)[nH+]cn2)CC1)NCc1ccc(F)c(Cl)c1 ZINC000065274174 569128400 /nfs/dbraw/zinc/12/84/00/569128400.db2.gz LBSMNZPLCDQJFI-UHFFFAOYSA-N 1 2 431.943 4.156 50 0 IIAALO O=C(CCC1CCN(c2cc(NC3CC3)nc[nH+]2)CC1)NCc1ccc(F)c(Cl)c1 ZINC000065274174 569128402 /nfs/dbraw/zinc/12/84/02/569128402.db2.gz LBSMNZPLCDQJFI-UHFFFAOYSA-N 1 2 431.943 4.156 50 0 IIAALO COc1cc(CN2CC[NH+](Cc3ccc(Cl)s3)CC2)cc(Br)c1OC ZINC000065562703 569139239 /nfs/dbraw/zinc/13/92/39/569139239.db2.gz ISNSRBVQFKXBMS-UHFFFAOYSA-N 1 2 445.810 4.499 50 0 IIAALO CCc1ccc(C[NH+]2CCN(C(=O)c3cnccc3NC(=O)OC(C)(C)C)CC2)s1 ZINC000170602295 569143285 /nfs/dbraw/zinc/14/32/85/569143285.db2.gz WVOQUUZPIHAMBS-UHFFFAOYSA-N 1 2 430.574 4.011 50 0 IIAALO CCOc1ccc(C[N@H+](C)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 ZINC000089991117 569170127 /nfs/dbraw/zinc/17/01/27/569170127.db2.gz CMGAUZUELPHAQW-MHZLTWQESA-N 1 2 443.547 4.165 50 0 IIAALO CCOc1ccc(C[N@@H+](C)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 ZINC000089991117 569170128 /nfs/dbraw/zinc/17/01/28/569170128.db2.gz CMGAUZUELPHAQW-MHZLTWQESA-N 1 2 443.547 4.165 50 0 IIAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1Cc1ccccc1F ZINC000037399090 569194300 /nfs/dbraw/zinc/19/43/00/569194300.db2.gz NNDRYYQVROWSBG-UHFFFAOYSA-N 1 2 436.506 4.179 50 0 IIAALO C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](OC(=O)CC[NH+]5CCOCC5)CC[C@@]43C)[C@H]1CCC2=O ZINC000252695303 569211088 /nfs/dbraw/zinc/21/10/88/569211088.db2.gz YABJRYQKQLPLQE-RUNZLFIYSA-N 1 2 429.601 4.152 50 0 biogenic IIAALO C[N@@H+]1C[C@H](c2ccc(F)cc2)[C@H](C(=O)c2cccnc2)[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000043732585 569257886 /nfs/dbraw/zinc/25/78/86/569257886.db2.gz JSHDBMIVKDWATG-JLGINSKQSA-N 1 2 435.886 4.250 50 0 IIAALO C[N@H+]1C[C@H](c2ccc(F)cc2)[C@H](C(=O)c2cccnc2)[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000043732585 569257887 /nfs/dbraw/zinc/25/78/87/569257887.db2.gz JSHDBMIVKDWATG-JLGINSKQSA-N 1 2 435.886 4.250 50 0 IIAALO CC[C@@H](CC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1c1[nH+]ccn1C)c1ccccc1 ZINC000328590623 569316942 /nfs/dbraw/zinc/31/69/42/569316942.db2.gz UXXCHQCFFVYXRE-ICSRJNTNSA-N 1 2 426.561 4.124 50 0 IIAALO CC(C)(C)c1nc(C[N@@H+]2CCCN(c3nc(-c4ccncc4)nc4ccccc43)CC2)no1 ZINC000079048115 569323176 /nfs/dbraw/zinc/32/31/76/569323176.db2.gz KLSMDPGFSQFLCH-UHFFFAOYSA-N 1 2 443.555 4.085 50 0 IIAALO CC(C)(C)c1nc(C[N@H+]2CCCN(c3nc(-c4ccncc4)nc4ccccc43)CC2)no1 ZINC000079048115 569323178 /nfs/dbraw/zinc/32/31/78/569323178.db2.gz KLSMDPGFSQFLCH-UHFFFAOYSA-N 1 2 443.555 4.085 50 0 IIAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(C(=O)[C@H](CC)c4ccccc4)CC3)c2c1 ZINC000020375685 569362208 /nfs/dbraw/zinc/36/22/08/569362208.db2.gz PYYYNAHMFRQBPG-JOCHJYFZSA-N 1 2 434.536 4.030 50 0 IIAALO Cc1cccn2cc(COc3ccccc3C(=O)N3CC[C@H](O)c4ccccc4C3)[nH+]c12 ZINC000095467300 569371097 /nfs/dbraw/zinc/37/10/97/569371097.db2.gz ZPXWRKZJYNDBMN-QHCPKHFHSA-N 1 2 427.504 4.301 50 0 IIAALO Cn1ccnc1C[NH+]1CCC(c2nc(-c3ccccc3OCc3ccccc3)no2)CC1 ZINC000095959380 569376945 /nfs/dbraw/zinc/37/69/45/569376945.db2.gz BKJOPYBRPSUWNJ-UHFFFAOYSA-N 1 2 429.524 4.429 50 0 IIAALO COc1ccc(Cc2c(C)[nH+]c(C3CC3)nc2N2CCN(C(=O)c3cccs3)CC2)cc1 ZINC000096316869 569392900 /nfs/dbraw/zinc/39/29/00/569392900.db2.gz WBILWMUEJJGIGO-UHFFFAOYSA-N 1 2 448.592 4.286 50 0 IIAALO C[N@H+](CC(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)Cc1ccccc1C(F)(F)F ZINC000096993564 569402843 /nfs/dbraw/zinc/40/28/43/569402843.db2.gz VMBUVQXPEHIQDN-UHFFFAOYSA-N 1 2 445.363 4.141 50 0 IIAALO C[N@@H+](CC(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)Cc1ccccc1C(F)(F)F ZINC000096993564 569402844 /nfs/dbraw/zinc/40/28/44/569402844.db2.gz VMBUVQXPEHIQDN-UHFFFAOYSA-N 1 2 445.363 4.141 50 0 IIAALO C[C@H](c1nnc(SCC(=O)Nc2cccc(F)c2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000002665010 569416499 /nfs/dbraw/zinc/41/64/99/569416499.db2.gz CJRPZGYEVOLVNR-CYBMUJFWSA-N 1 2 433.940 4.413 50 0 IIAALO CCCC[N@H+](CCCNC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O)c1ccccc1 ZINC000002965212 569432908 /nfs/dbraw/zinc/43/29/08/569432908.db2.gz VTGQPCBGGBEZHA-UHFFFAOYSA-N 1 2 432.568 4.032 50 0 IIAALO CCCC[N@@H+](CCCNC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O)c1ccccc1 ZINC000002965212 569432909 /nfs/dbraw/zinc/43/29/09/569432909.db2.gz VTGQPCBGGBEZHA-UHFFFAOYSA-N 1 2 432.568 4.032 50 0 IIAALO CCN(CC)S(=O)(=O)c1ccc2oc(=S)n(C[N@@H+]3CCc4ccccc4C3)c2c1 ZINC000003243616 569442624 /nfs/dbraw/zinc/44/26/24/569442624.db2.gz WDTOMFKJHAYHCT-UHFFFAOYSA-N 1 2 431.583 4.010 50 0 IIAALO CCN(CC)S(=O)(=O)c1ccc2oc(=S)n(C[N@H+]3CCc4ccccc4C3)c2c1 ZINC000003243616 569442625 /nfs/dbraw/zinc/44/26/25/569442625.db2.gz WDTOMFKJHAYHCT-UHFFFAOYSA-N 1 2 431.583 4.010 50 0 IIAALO COc1cccc(N2CCN(c3c(C(=O)N4CCCCC4)c[nH+]c4ccc(F)cc43)CC2)c1 ZINC000067288157 569467385 /nfs/dbraw/zinc/46/73/85/569467385.db2.gz HSGXLPKACHVUSY-UHFFFAOYSA-N 1 2 448.542 4.335 50 0 IIAALO C[C@H](NC(=O)C[C@@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1)C12CC3CC(CC(C3)C1)C2 ZINC000008662034 569469918 /nfs/dbraw/zinc/46/99/18/569469918.db2.gz BDWWNXHESBCDBA-RRGIYCPSSA-N 1 2 446.595 4.125 50 0 IIAALO CC[C@H](c1nnc(SCC(=O)N2CCCc3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000008965492 569491422 /nfs/dbraw/zinc/49/14/22/569491422.db2.gz KMHMEGVFXPRWLB-OAQYLSRUSA-N 1 2 449.624 4.411 50 0 IIAALO CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)c1ccnc(-n2cc[nH+]c2)c1 ZINC000040152588 569493464 /nfs/dbraw/zinc/49/34/64/569493464.db2.gz RABYBPZWDJJJHZ-UHFFFAOYSA-N 1 2 434.503 4.392 50 0 IIAALO Cc1cccc(Nc2nn(C[NH+]3CCC(C(=O)Nc4ccccn4)CC3)c(=S)s2)c1 ZINC000040155484 569493932 /nfs/dbraw/zinc/49/39/32/569493932.db2.gz DGQPIZAEICXBHJ-UHFFFAOYSA-N 1 2 440.598 4.429 50 0 IIAALO C[C@@H](Sc1[nH+]cnc2c1cnn2-c1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21 ZINC000009254743 569516444 /nfs/dbraw/zinc/51/64/44/569516444.db2.gz WGKJTUWBWYEMQO-IIBYNOLFSA-N 1 2 429.549 4.490 50 0 IIAALO Cc1nn(Cc2ccccc2)c(C)c1CNc1[nH+]cnc2c1cnn2-c1ccc(F)cc1 ZINC000009478796 569539388 /nfs/dbraw/zinc/53/93/88/569539388.db2.gz YBUCYQXMUFDWID-UHFFFAOYSA-N 1 2 427.487 4.428 50 0 IIAALO Cc1ccc2nc(NC(=O)CSc3[nH+]cnc4c3cnn4-c3ccccc3)sc2c1 ZINC000009517621 569543692 /nfs/dbraw/zinc/54/36/92/569543692.db2.gz NCFFBPINFBHVIA-UHFFFAOYSA-N 1 2 432.534 4.464 50 0 IIAALO CCNc1cc(C)[nH+]c(Nc2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)n1 ZINC000009573286 569547816 /nfs/dbraw/zinc/54/78/16/569547816.db2.gz XNFYWIHULHYHJI-UHFFFAOYSA-N 1 2 437.500 4.239 50 0 IIAALO Cc1cc(-n2c(C)cc(C(=O)CSc3[nH+]cnc4c3cnn4-c3ccccc3)c2C)no1 ZINC000009582797 569549249 /nfs/dbraw/zinc/54/92/49/569549249.db2.gz HWOIVFYUKNQJMV-UHFFFAOYSA-N 1 2 444.520 4.494 50 0 IIAALO O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)Nc1ccccc1C(=O)c1ccccc1 ZINC000009712330 569562224 /nfs/dbraw/zinc/56/22/24/569562224.db2.gz ZOIIFFVJXNVCMO-UHFFFAOYSA-N 1 2 441.531 4.207 50 0 IIAALO CCOc1ccc(C[N@H+](C)CC(=O)Nc2ccc(Br)cc2F)cc1OC ZINC000009781131 569567570 /nfs/dbraw/zinc/56/75/70/569567570.db2.gz HUSFGFFQFKHHGE-UHFFFAOYSA-N 1 2 425.298 4.066 50 0 IIAALO CCOc1ccc(C[N@@H+](C)CC(=O)Nc2ccc(Br)cc2F)cc1OC ZINC000009781131 569567571 /nfs/dbraw/zinc/56/75/71/569567571.db2.gz HUSFGFFQFKHHGE-UHFFFAOYSA-N 1 2 425.298 4.066 50 0 IIAALO CC[C@@H](c1nnc(SCC(=O)c2ccc3c(c2)OCO3)n1Cc1ccccc1)[NH+](C)C ZINC000009988498 569576829 /nfs/dbraw/zinc/57/68/29/569576829.db2.gz VIZPMENKEANGKU-SFHVURJKSA-N 1 2 438.553 4.043 50 0 IIAALO CCOc1ccccc1N1CC[NH+](Cc2cc(Br)c(OC)cc2OC)CC1 ZINC000000752313 132230225 /nfs/dbraw/zinc/23/02/25/132230225.db2.gz RHQLIQYGIDWJSE-UHFFFAOYSA-N 1 2 435.362 4.187 50 0 IIAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@@H+](C)Cc2ccccc2N2CCOCC2)o1 ZINC000009867499 132242484 /nfs/dbraw/zinc/24/24/84/132242484.db2.gz PEDIOURZBAXBKS-UHFFFAOYSA-N 1 2 445.523 4.169 50 0 IIAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@H+](C)Cc2ccccc2N2CCOCC2)o1 ZINC000009867499 132242487 /nfs/dbraw/zinc/24/24/87/132242487.db2.gz PEDIOURZBAXBKS-UHFFFAOYSA-N 1 2 445.523 4.169 50 0 IIAALO C[N@H+](Cc1ccccc1N1CCOCC1)[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 ZINC000009415830 132316228 /nfs/dbraw/zinc/31/62/28/132316228.db2.gz CEJOFMROIYAVAF-VWLOTQADSA-N 1 2 433.527 4.474 50 0 IIAALO C[N@@H+](Cc1ccccc1N1CCOCC1)[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 ZINC000009415830 132316230 /nfs/dbraw/zinc/31/62/30/132316230.db2.gz CEJOFMROIYAVAF-VWLOTQADSA-N 1 2 433.527 4.474 50 0 IIAALO O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012971450 132341136 /nfs/dbraw/zinc/34/11/36/132341136.db2.gz LLKGPZABIKPPBT-CCEZHUSRSA-N 1 2 449.558 4.355 50 0 IIAALO COc1cc2c(cc1OC)C[N@H+](CC(=O)N1c3ccccc3OC[C@@H]1c1ccccc1)CC2 ZINC000013100734 132344512 /nfs/dbraw/zinc/34/45/12/132344512.db2.gz IQCKUZDHDYQUEM-HSZRJFAPSA-N 1 2 444.531 4.229 50 0 IIAALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)N1c3ccccc3OC[C@@H]1c1ccccc1)CC2 ZINC000013100734 132344514 /nfs/dbraw/zinc/34/45/14/132344514.db2.gz IQCKUZDHDYQUEM-HSZRJFAPSA-N 1 2 444.531 4.229 50 0 IIAALO O=C(Nc1cc(C(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1Cl)c1cccs1 ZINC000013110047 132344654 /nfs/dbraw/zinc/34/46/54/132344654.db2.gz VMBOCQVZXXBCJC-UHFFFAOYSA-N 1 2 426.929 4.011 50 0 IIAALO Cc1cc(C(=O)C[N@@H+](C)Cc2ccccc2N2CCOCC2)c(C)n1Cc1ccc(F)cc1 ZINC000013116062 132344882 /nfs/dbraw/zinc/34/48/82/132344882.db2.gz LFBRXVYBPPHSTE-UHFFFAOYSA-N 1 2 449.570 4.444 50 0 IIAALO Cc1cc(C(=O)C[N@H+](C)Cc2ccccc2N2CCOCC2)c(C)n1Cc1ccc(F)cc1 ZINC000013116062 132344883 /nfs/dbraw/zinc/34/48/83/132344883.db2.gz LFBRXVYBPPHSTE-UHFFFAOYSA-N 1 2 449.570 4.444 50 0 IIAALO CCOC(=O)C1(c2ccccc2)CC[NH+](CC(=O)Nc2ccccc2C(F)(F)F)CC1 ZINC000012412372 520473371 /nfs/dbraw/zinc/47/33/71/520473371.db2.gz BXTZMTSEMZLCRP-UHFFFAOYSA-N 1 2 434.458 4.241 50 0 IIAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](c3ccccc3)C2)NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560318 520510936 /nfs/dbraw/zinc/51/09/36/520510936.db2.gz CFYSQFVGGMADQS-XUZZJYLKSA-N 1 2 433.552 4.046 50 0 IIAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](c3ccccc3)C2)NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560318 520510940 /nfs/dbraw/zinc/51/09/40/520510940.db2.gz CFYSQFVGGMADQS-XUZZJYLKSA-N 1 2 433.552 4.046 50 0 IIAALO CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@@H](NC(=O)CCc2cn3ccccc3[nH+]2)C1 ZINC000012317480 520574790 /nfs/dbraw/zinc/57/47/90/520574790.db2.gz PTLSCIPJMKPSQR-NRFANRHFSA-N 1 2 431.515 4.422 50 0 IIAALO CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)C[NH+](CCOC)CCOC)cc1 ZINC000012920406 521183897 /nfs/dbraw/zinc/18/38/97/521183897.db2.gz JANAQEOZTFSWTE-UHFFFAOYSA-N 1 2 436.936 4.064 50 0 IIAALO CCOC(=O)c1ccsc1NC(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000012822684 521563624 /nfs/dbraw/zinc/56/36/24/521563624.db2.gz UCQKDNGVXCZDQE-UHFFFAOYSA-N 1 2 429.567 4.353 50 0 IIAALO CCOC(=O)c1n[nH]cc1C[NH+]1CCC(C(=O)Nc2ccc(-c3cccc(C)c3)cc2)CC1 ZINC000012447211 521596404 /nfs/dbraw/zinc/59/64/04/521596404.db2.gz HOQPGVSYNZXCHB-UHFFFAOYSA-N 1 2 446.551 4.413 50 0 IIAALO CCc1[nH+]c(C)ccc1OCC(=O)N1CCC(CCC(=O)N(C)Cc2ccccc2)CC1 ZINC000012304248 522240167 /nfs/dbraw/zinc/24/01/67/522240167.db2.gz ILACUYUUUGGXIV-UHFFFAOYSA-N 1 2 437.584 4.009 50 0 IIAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)NC(C)(C)C)[N@H+](Cc1cccc(F)c1)CC2 ZINC000036043181 523037734 /nfs/dbraw/zinc/03/77/34/523037734.db2.gz IJNZBJPTNIIBOY-QMHKHESXSA-N 1 2 443.563 4.429 50 0 IIAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)NC(C)(C)C)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000036043181 523037741 /nfs/dbraw/zinc/03/77/41/523037741.db2.gz IJNZBJPTNIIBOY-QMHKHESXSA-N 1 2 443.563 4.429 50 0 IIAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)NC(C)(C)C)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036043172 523049594 /nfs/dbraw/zinc/04/95/94/523049594.db2.gz BLHMSWAHOPBXEF-MWTRTKDXSA-N 1 2 443.563 4.429 50 0 IIAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)NC(C)(C)C)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036043172 523049604 /nfs/dbraw/zinc/04/96/04/523049604.db2.gz BLHMSWAHOPBXEF-MWTRTKDXSA-N 1 2 443.563 4.429 50 0 IIAALO CN(Cc1[nH]cc[nH+]1)Cc1cccc(OC2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1 ZINC000012242464 523583982 /nfs/dbraw/zinc/58/39/82/523583982.db2.gz UREQGBGERNQJQI-CMDGGOBGSA-N 1 2 448.542 4.264 50 0 IIAALO C[N@H+](Cc1ncc[nH]1)Cc1cccc(OC2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1 ZINC000012242464 523583994 /nfs/dbraw/zinc/58/39/94/523583994.db2.gz UREQGBGERNQJQI-CMDGGOBGSA-N 1 2 448.542 4.264 50 0 IIAALO C[N@@H+](Cc1ncc[nH]1)Cc1cccc(OC2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1 ZINC000012242464 523584008 /nfs/dbraw/zinc/58/40/08/523584008.db2.gz UREQGBGERNQJQI-CMDGGOBGSA-N 1 2 448.542 4.264 50 0 IIAALO CCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3cccc(F)c3)CC2)cc1 ZINC000035374207 523887227 /nfs/dbraw/zinc/88/72/27/523887227.db2.gz FIHXGIPQKXRZKO-UHFFFAOYSA-N 1 2 432.543 4.348 50 0 IIAALO Cc1ccc(C)c(OC[C@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000022595928 524182331 /nfs/dbraw/zinc/18/23/31/524182331.db2.gz DPYFJHYNWKIXFC-AREMUKBSSA-N 1 2 430.592 4.450 50 0 IIAALO Cc1cccc(C(=O)Nc2ccc(N3CC[NH+](Cc4nc5ccccc5n4C)CC3)cc2)c1 ZINC000020591825 524218702 /nfs/dbraw/zinc/21/87/02/524218702.db2.gz PWVAMWVPHJPJBU-UHFFFAOYSA-N 1 2 439.563 4.456 50 0 IIAALO COc1ccc(S(=O)(=O)Nc2ccccc2CCc2[nH]c3ccccc3[nH+]2)cc1OC ZINC000021357222 525090419 /nfs/dbraw/zinc/09/04/19/525090419.db2.gz FTWOOVMCEZQYSZ-UHFFFAOYSA-N 1 2 437.521 4.166 50 0 IIAALO C[C@]1(C(=O)NC2CCCCCC2)C[N@@H+]2Cc3ccccc3C[C@@H]2C(=O)N1Cc1ccccc1 ZINC000020918007 525199947 /nfs/dbraw/zinc/19/99/47/525199947.db2.gz KXMVKSYJZBRDKK-LEAFIULHSA-N 1 2 445.607 4.053 50 0 IIAALO C[C@]1(C(=O)NC2CCCCCC2)C[N@H+]2Cc3ccccc3C[C@@H]2C(=O)N1Cc1ccccc1 ZINC000020918007 525199957 /nfs/dbraw/zinc/19/99/57/525199957.db2.gz KXMVKSYJZBRDKK-LEAFIULHSA-N 1 2 445.607 4.053 50 0 IIAALO Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2NCCCn2cc[nH+]c2)cc1 ZINC000012419660 525633471 /nfs/dbraw/zinc/63/34/71/525633471.db2.gz CFPWOISZLJQAFR-UHFFFAOYSA-N 1 2 428.539 4.243 50 0 IIAALO Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@@H](c1ccco1)[N@@H+]1CCc2ccccc2C1 ZINC000022907590 525761300 /nfs/dbraw/zinc/76/13/00/525761300.db2.gz YJONWIOSBZROPQ-NRFANRHFSA-N 1 2 437.927 4.096 50 0 IIAALO Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@@H](c1ccco1)[N@H+]1CCc2ccccc2C1 ZINC000022907590 525761309 /nfs/dbraw/zinc/76/13/09/525761309.db2.gz YJONWIOSBZROPQ-NRFANRHFSA-N 1 2 437.927 4.096 50 0 IIAALO Cc1ccsc1C[N@@H+](C)Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1 ZINC000012338249 525839549 /nfs/dbraw/zinc/83/95/49/525839549.db2.gz ZGJAZCYJZWJMDX-GOSISDBHSA-N 1 2 429.615 4.146 50 0 IIAALO Cc1ccsc1C[N@H+](C)Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1 ZINC000012338249 525839551 /nfs/dbraw/zinc/83/95/51/525839551.db2.gz ZGJAZCYJZWJMDX-GOSISDBHSA-N 1 2 429.615 4.146 50 0 IIAALO C[C@@H](c1nc2ccccc2s1)[N@H+](C)CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000012913268 526176766 /nfs/dbraw/zinc/17/67/66/526176766.db2.gz ONHKFYKOVFBFCW-QFBILLFUSA-N 1 2 437.565 4.424 50 0 IIAALO C[C@@H](c1nc2ccccc2s1)[N@@H+](C)CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000012913268 526176775 /nfs/dbraw/zinc/17/67/75/526176775.db2.gz ONHKFYKOVFBFCW-QFBILLFUSA-N 1 2 437.565 4.424 50 0 IIAALO Fc1ccc(N2CCN(c3ncc4c(n3)CC[N@@H+](Cc3ccccc3Cl)C4)CC2)cc1 ZINC000021640399 526352344 /nfs/dbraw/zinc/35/23/44/526352344.db2.gz LJSSXUNNSBRVGV-UHFFFAOYSA-N 1 2 437.950 4.154 50 0 IIAALO Fc1ccc(N2CCN(c3ncc4c(n3)CC[N@H+](Cc3ccccc3Cl)C4)CC2)cc1 ZINC000021640399 526352349 /nfs/dbraw/zinc/35/23/49/526352349.db2.gz LJSSXUNNSBRVGV-UHFFFAOYSA-N 1 2 437.950 4.154 50 0 IIAALO O=C(CCCc1cn(Cc2ccccc2Cl)c2ccccc12)NCC[NH+]1CCOCC1 ZINC000020490017 526462660 /nfs/dbraw/zinc/46/26/60/526462660.db2.gz ZPKOWZUDBMYINE-UHFFFAOYSA-N 1 2 439.987 4.114 50 0 IIAALO Cc1noc(C)c1COc1ccc(CC(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000012547925 526521656 /nfs/dbraw/zinc/52/16/56/526521656.db2.gz JNAMBKIECUSAQH-KRWDZBQOSA-N 1 2 430.508 4.476 50 0 IIAALO O=C(CCc1ccc(-c2ccccc2F)o1)NC[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000012736985 526584509 /nfs/dbraw/zinc/58/45/09/526584509.db2.gz BWSGZYATVNNPGN-HXUWFJFHSA-N 1 2 428.529 4.270 50 0 IIAALO Cc1sc2nc(C[N@@H+]3CCCN(c4ccc(C(F)(F)F)cn4)CC3)nc(N)c2c1C ZINC000012532909 526890021 /nfs/dbraw/zinc/89/00/21/526890021.db2.gz YQNGBQLKIQEELT-UHFFFAOYSA-N 1 2 436.507 4.016 50 0 IIAALO Cc1sc2nc(C[N@H+]3CCCN(c4ccc(C(F)(F)F)cn4)CC3)nc(N)c2c1C ZINC000012532909 526890026 /nfs/dbraw/zinc/89/00/26/526890026.db2.gz YQNGBQLKIQEELT-UHFFFAOYSA-N 1 2 436.507 4.016 50 0 IIAALO O=C(c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2)N1CCN(c2cccc[nH+]2)CC1 ZINC000020556910 526913898 /nfs/dbraw/zinc/91/38/98/526913898.db2.gz RNYRKEFISYYGAM-UHFFFAOYSA-N 1 2 435.959 4.287 50 0 IIAALO Cn1c(C[NH+]2CCN(c3ccc(NC(=O)c4cccs4)cc3)CC2)nc2ccccc21 ZINC000020624158 527055826 /nfs/dbraw/zinc/05/58/26/527055826.db2.gz JFWIMSVAHXQVNA-UHFFFAOYSA-N 1 2 431.565 4.209 50 0 IIAALO FC(F)(F)Oc1ccc(-n2nnnc2SCc2cn3cc(Cl)ccc3[nH+]2)cc1 ZINC000022263121 527675822 /nfs/dbraw/zinc/67/58/22/527675822.db2.gz XFXFODLHVPBYPW-UHFFFAOYSA-N 1 2 426.811 4.154 50 0 IIAALO Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CC[NH+](Cc4ccccc4F)CC3)c12 ZINC000012917783 527682535 /nfs/dbraw/zinc/68/25/35/527682535.db2.gz HZZNBCKQAFCFMW-UHFFFAOYSA-N 1 2 443.526 4.041 50 0 IIAALO CCOC(=O)c1cc2c(C)n(-c3ccc([NH+](C)C)cc3)c(C)c2cc(C(=O)OCC)c1=O ZINC000001147717 555654331 /nfs/dbraw/zinc/65/43/31/555654331.db2.gz GOWCTJWMWGZJMC-UHFFFAOYSA-N 1 2 436.508 4.027 50 0 IIAALO CCOC(=O)Nc1cc(OC)c(OC)cc1Cc1[nH+]ccc2cc(OC)c(OC)cc21 ZINC000001440075 555697412 /nfs/dbraw/zinc/69/74/12/555697412.db2.gz CLSNRKZJPQXFDH-UHFFFAOYSA-N 1 2 426.469 4.428 50 0 biogenic IIAALO CC(C)N(C)c1nc(N2CCCCC2)[nH+]c2c1CN(C(=O)c1ccccc1Cl)CC2 ZINC000034678692 555797723 /nfs/dbraw/zinc/79/77/23/555797723.db2.gz UZOUUWKHBYFTEM-UHFFFAOYSA-N 1 2 427.980 4.163 50 0 IIAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)NC(C)C)[N@H+](Cc1ccccc1F)CC2 ZINC000034855802 555924197 /nfs/dbraw/zinc/92/41/97/555924197.db2.gz LGWVHBZCCYZRMP-QMHKHESXSA-N 1 2 429.536 4.038 50 0 IIAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)NC(C)C)[N@@H+](Cc1ccccc1F)CC2 ZINC000034855802 555924204 /nfs/dbraw/zinc/92/42/04/555924204.db2.gz LGWVHBZCCYZRMP-QMHKHESXSA-N 1 2 429.536 4.038 50 0 IIAALO C[C@H]1[NH2+]Cc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21 ZINC000003585048 555940164 /nfs/dbraw/zinc/94/01/64/555940164.db2.gz NJDRXTDGYFKORP-LLVKDONJSA-N 1 2 426.419 4.467 50 0 investigational IIAALO CCOC(=O)[C@]1(CCc2ccccc2)CCCN(C(=O)c2ccc(-n3cc[nH+]c3)cc2)C1 ZINC000011819476 556361493 /nfs/dbraw/zinc/36/14/93/556361493.db2.gz IZMQXPGMWIAQGI-SANMLTNESA-N 1 2 431.536 4.291 50 0 IIAALO CC[NH+]1CCN(C(=O)[C@H](C)Sc2ncnc3scc(-c4ccc(C)cc4)c32)CC1 ZINC000014112696 556370229 /nfs/dbraw/zinc/37/02/29/556370229.db2.gz ODRYPMIDOWUECY-INIZCTEOSA-N 1 2 426.611 4.311 50 0 IIAALO COc1cc(OC)c(OC)cc1C[N@@H+]1CCOc2ccc([C@@H](O)Cc3ccccc3)cc2C1 ZINC000012041985 556391122 /nfs/dbraw/zinc/39/11/22/556391122.db2.gz SEJCKDLXGBQHKE-QHCPKHFHSA-N 1 2 449.547 4.383 50 0 IIAALO COc1cc(OC)c(OC)cc1C[N@H+]1CCOc2ccc([C@@H](O)Cc3ccccc3)cc2C1 ZINC000012041985 556391124 /nfs/dbraw/zinc/39/11/24/556391124.db2.gz SEJCKDLXGBQHKE-QHCPKHFHSA-N 1 2 449.547 4.383 50 0 IIAALO COc1ccc(NC(=O)C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)cc1 ZINC000012987316 556427739 /nfs/dbraw/zinc/42/77/39/556427739.db2.gz LSGPPHXVJJLXBO-XMMPIXPASA-N 1 2 438.549 4.360 50 0 IIAALO COc1ccc(NC(=O)C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)cc1 ZINC000012987316 556427740 /nfs/dbraw/zinc/42/77/40/556427740.db2.gz LSGPPHXVJJLXBO-XMMPIXPASA-N 1 2 438.549 4.360 50 0 IIAALO CCc1ccccc1Nc1nc(N)nc(C[N@@H+]2CCC[C@@H]2c2cc(OC)ccc2OC)n1 ZINC000013016104 556437989 /nfs/dbraw/zinc/43/79/89/556437989.db2.gz DMPYEUZBWASEAK-HXUWFJFHSA-N 1 2 434.544 4.114 50 0 IIAALO CCc1ccccc1Nc1nc(N)nc(C[N@H+]2CCC[C@@H]2c2cc(OC)ccc2OC)n1 ZINC000013016104 556437991 /nfs/dbraw/zinc/43/79/91/556437991.db2.gz DMPYEUZBWASEAK-HXUWFJFHSA-N 1 2 434.544 4.114 50 0 IIAALO Cc1sc2nc(C[NH+]3CCCC3)nc(Sc3nnnn3-c3ccc(C)cc3)c2c1C ZINC000013117395 556469793 /nfs/dbraw/zinc/46/97/93/556469793.db2.gz KUQWVCADOSROIQ-UHFFFAOYSA-N 1 2 437.598 4.339 50 0 IIAALO CC(=O)Nc1ccc(C[N@@H+](C)Cc2nnc(SCc3ccccc3Cl)n2C)cc1 ZINC000014998048 556478679 /nfs/dbraw/zinc/47/86/79/556478679.db2.gz BYQWRDIIALSQTP-UHFFFAOYSA-N 1 2 429.977 4.351 50 0 IIAALO CC(=O)Nc1ccc(C[N@H+](C)Cc2nnc(SCc3ccccc3Cl)n2C)cc1 ZINC000014998048 556478681 /nfs/dbraw/zinc/47/86/81/556478681.db2.gz BYQWRDIIALSQTP-UHFFFAOYSA-N 1 2 429.977 4.351 50 0 IIAALO O=c1nc(C[N@@H+](Cc2cccs2)C[C@H]2CCCO2)[nH]c2scc(-c3ccco3)c21 ZINC000013164052 556495376 /nfs/dbraw/zinc/49/53/76/556495376.db2.gz DCHRZMDNAZDHOQ-CQSZACIVSA-N 1 2 427.551 4.487 50 0 IIAALO O=c1nc(C[N@H+](Cc2cccs2)C[C@H]2CCCO2)[nH]c2scc(-c3ccco3)c21 ZINC000013164052 556495380 /nfs/dbraw/zinc/49/53/80/556495380.db2.gz DCHRZMDNAZDHOQ-CQSZACIVSA-N 1 2 427.551 4.487 50 0 IIAALO O=c1nc(C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)[nH]c2scc(-c3ccco3)c21 ZINC000013164051 556495465 /nfs/dbraw/zinc/49/54/65/556495465.db2.gz DCHRZMDNAZDHOQ-AWEZNQCLSA-N 1 2 427.551 4.487 50 0 IIAALO O=c1nc(C[N@H+](Cc2cccs2)C[C@@H]2CCCO2)[nH]c2scc(-c3ccco3)c21 ZINC000013164051 556495470 /nfs/dbraw/zinc/49/54/70/556495470.db2.gz DCHRZMDNAZDHOQ-AWEZNQCLSA-N 1 2 427.551 4.487 50 0 IIAALO CCC[N@H+](CC(=O)Nc1cc(C)nn1-c1ccccc1)Cc1nnc(-c2cccs2)o1 ZINC000013164814 556497297 /nfs/dbraw/zinc/49/72/97/556497297.db2.gz KPYFDNKLNCXQIP-UHFFFAOYSA-N 1 2 436.541 4.143 50 0 IIAALO CCC[N@@H+](CC(=O)Nc1cc(C)nn1-c1ccccc1)Cc1nnc(-c2cccs2)o1 ZINC000013164814 556497301 /nfs/dbraw/zinc/49/73/01/556497301.db2.gz KPYFDNKLNCXQIP-UHFFFAOYSA-N 1 2 436.541 4.143 50 0 IIAALO COc1cccc(Cn2c(C)c(C[NH2+]CC[N@H+](C)Cc3ccccc3)c(C(=O)[O-])c2C)c1 ZINC000022937812 556506802 /nfs/dbraw/zinc/50/68/02/556506802.db2.gz RVSUWYYWAOMIAK-UHFFFAOYSA-N 1 2 435.568 4.082 50 0 IIAALO COc1cccc(Cn2c(C)c(C[NH2+]CC[N@@H+](C)Cc3ccccc3)c(C(=O)[O-])c2C)c1 ZINC000022937812 556506805 /nfs/dbraw/zinc/50/68/05/556506805.db2.gz RVSUWYYWAOMIAK-UHFFFAOYSA-N 1 2 435.568 4.082 50 0 IIAALO C[C@H](NC(=O)[C@@H](c1cccc(Br)c1)[NH+]1CCCC1)c1ccc2c(c1)OCCO2 ZINC000072306940 556560795 /nfs/dbraw/zinc/56/07/95/556560795.db2.gz QGYFLIUYJAFTAY-YCRPNKLZSA-N 1 2 445.357 4.235 50 0 IIAALO C[C@@H](NC(=O)[C@@H](c1cccc(Br)c1)[NH+]1CCCC1)c1ccc2c(c1)OCCO2 ZINC000072306941 556560966 /nfs/dbraw/zinc/56/09/66/556560966.db2.gz QGYFLIUYJAFTAY-QVKFZJNVSA-N 1 2 445.357 4.235 50 0 IIAALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)NCc3ccccc3)CC2)cc1 ZINC000033715903 556567135 /nfs/dbraw/zinc/56/71/35/556567135.db2.gz FVTSPFDXYWHUAR-UHFFFAOYSA-N 1 2 429.568 4.024 50 0 IIAALO O=C(Nc1nc(-c2ccc(F)cc2)cs1)[C@H](c1ccccc1)[NH+]1CCC(CO)CC1 ZINC000072309111 556569343 /nfs/dbraw/zinc/56/93/43/556569343.db2.gz RZLBEJACNSZDRV-NRFANRHFSA-N 1 2 425.529 4.333 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)Cc1cc(Cl)c2c(c1)OCCCO2)c1ccc(Cl)cc1 ZINC000016263230 556595444 /nfs/dbraw/zinc/59/54/44/556595444.db2.gz BRVIKLHBSRSSNP-FQEVSTJZSA-N 1 2 446.334 4.337 50 0 IIAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)COc2ccccc2-c2ccccc2)cc1 ZINC000016829216 556645298 /nfs/dbraw/zinc/64/52/98/556645298.db2.gz FQCDCNVSNQNDDY-VWLOTQADSA-N 1 2 430.548 4.231 50 0 IIAALO O=C(N[C@H](Cc1[nH]cc[nH+]1)c1ccccc1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000010644016 556691409 /nfs/dbraw/zinc/69/14/09/556691409.db2.gz ZCFFERCXUGOJTA-TZIWHRDSSA-N 1 2 436.943 4.016 50 0 IIAALO COC(=O)c1sc2nc(C[N@@H+]3CCOc4ccccc4C3)ccc2c1NC(=O)C(C)C ZINC000055052703 556732773 /nfs/dbraw/zinc/73/27/73/556732773.db2.gz XDZKLRAPGWYLJH-UHFFFAOYSA-N 1 2 439.537 4.072 50 0 IIAALO COC(=O)c1sc2nc(C[N@H+]3CCOc4ccccc4C3)ccc2c1NC(=O)C(C)C ZINC000055052703 556732776 /nfs/dbraw/zinc/73/27/76/556732776.db2.gz XDZKLRAPGWYLJH-UHFFFAOYSA-N 1 2 439.537 4.072 50 0 IIAALO Cc1ccn2cc(CNC(=O)NCC3(c4ccc(Cl)cc4Cl)CCOCC3)[nH+]c2c1 ZINC000058167417 556766995 /nfs/dbraw/zinc/76/69/95/556766995.db2.gz WTTJJNWZMOWQTA-UHFFFAOYSA-N 1 2 447.366 4.497 50 0 IIAALO O=S(=O)(c1cccc2cccnc21)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019638859 556836661 /nfs/dbraw/zinc/83/66/61/556836661.db2.gz YLZHPQXNSZDDIV-UHFFFAOYSA-N 1 2 443.572 4.331 50 0 IIAALO O=C(CCc1ccccc1)N(CCC[NH+]1CCOCC1)c1nc2c(cccc2F)s1 ZINC000022997469 556838589 /nfs/dbraw/zinc/83/85/89/556838589.db2.gz FIZHSUKYTIMMLX-UHFFFAOYSA-N 1 2 427.545 4.124 50 0 IIAALO CCOc1cccc2sc(N(CCC[NH+]3CCOCC3)C(=O)C3CCCCC3)nc21 ZINC000022997398 556839430 /nfs/dbraw/zinc/83/94/30/556839430.db2.gz APKIIILLODUXCE-UHFFFAOYSA-N 1 2 431.602 4.331 50 0 IIAALO CCc1ccc(CNC(=O)[C@@H]2CCCN(c3[nH]c4ccc(Br)cc4[nH+]3)C2)cc1 ZINC000033071381 556852061 /nfs/dbraw/zinc/85/20/61/556852061.db2.gz QMJSRRUACBZOIE-QGZVFWFLSA-N 1 2 441.373 4.421 50 0 IIAALO CCOc1cc(-c2nn3c(C[NH+]4CCCCC4)nnc3s2)cc(OCC)c1OCC ZINC000071260526 556879332 /nfs/dbraw/zinc/87/93/32/556879332.db2.gz LOOBLTBASPJVBY-UHFFFAOYSA-N 1 2 431.562 4.035 50 0 IIAALO COc1cccc(C[NH+]2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c1OC ZINC000019831702 556926795 /nfs/dbraw/zinc/92/67/95/556926795.db2.gz KSOZTTNXJBOXNG-UHFFFAOYSA-N 1 2 430.548 4.180 50 0 IIAALO COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1C[NH+]1CCOCC1 ZINC000020033230 556969085 /nfs/dbraw/zinc/96/90/85/556969085.db2.gz ZMTHQTUJRUFQPI-VWLOTQADSA-N 1 2 447.510 4.438 50 0 IIAALO O=C(NC[C@H](c1cccc2ccccc21)[NH+]1CCOCC1)c1ccc(Br)cc1 ZINC000023106460 557001227 /nfs/dbraw/zinc/00/12/27/557001227.db2.gz AULWEAKVWCLXGL-JOCHJYFZSA-N 1 2 439.353 4.406 50 0 IIAALO C[N@@H+]1CCc2c(sc3nc(SCC(=O)Nc4cccc5ccccc54)nc(N)c23)C1 ZINC000020436021 557016585 /nfs/dbraw/zinc/01/65/85/557016585.db2.gz CUMMVORZZINDJT-UHFFFAOYSA-N 1 2 435.578 4.145 50 0 IIAALO C[N@H+]1CCc2c(sc3nc(SCC(=O)Nc4cccc5ccccc54)nc(N)c23)C1 ZINC000020436021 557016589 /nfs/dbraw/zinc/01/65/89/557016589.db2.gz CUMMVORZZINDJT-UHFFFAOYSA-N 1 2 435.578 4.145 50 0 IIAALO Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(C)cc1)[NH+]1CCN(c3ccc(F)cc3)CC1)S2 ZINC000023156901 557032063 /nfs/dbraw/zinc/03/20/63/557032063.db2.gz PUIXVPOFMZWOCB-HXUWFJFHSA-N 1 2 437.544 4.164 50 0 IIAALO COc1ccc(OC)c(C[NH+]2CCN([C@H](C(=O)Nc3ccccc3)c3ccccc3)CC2)c1 ZINC000022931200 557050052 /nfs/dbraw/zinc/05/00/52/557050052.db2.gz QIIVRJZMXFBBHJ-SANMLTNESA-N 1 2 445.563 4.201 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)c1ccccc1 ZINC000048333145 557068068 /nfs/dbraw/zinc/06/80/68/557068068.db2.gz VCJLXYAVRJWYNW-QFIPXVFZSA-N 1 2 431.517 4.439 50 0 IIAALO CNC(=O)c1ccc(CN(C)C(=O)Nc2ccc(-c3cn4cccc(C)c4[nH+]3)cc2)cc1 ZINC000048354592 557072976 /nfs/dbraw/zinc/07/29/76/557072976.db2.gz ACBZFGWYWGVESH-UHFFFAOYSA-N 1 2 427.508 4.333 50 0 IIAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)c1ccccc1SCc1ccsc1 ZINC000023756865 557114581 /nfs/dbraw/zinc/11/45/81/557114581.db2.gz ZCTWPOAAHQYMMT-UHFFFAOYSA-N 1 2 425.579 4.202 50 0 IIAALO O=S(=O)(c1cccc(Cl)c1Cl)N1CC[NH+](Cc2cccc3cccnc32)CC1 ZINC000024292937 557143302 /nfs/dbraw/zinc/14/33/02/557143302.db2.gz PTHGDLCZNOQBCS-UHFFFAOYSA-N 1 2 436.364 4.048 50 0 IIAALO Cc1sc2nc(SCC[NH+]3CCOCC3)n(-c3ccc(Cl)cc3)c(=O)c2c1C ZINC000024292785 557143356 /nfs/dbraw/zinc/14/33/56/557143356.db2.gz WGMZUESYBUCDMC-UHFFFAOYSA-N 1 2 436.002 4.142 50 0 IIAALO C[C@H]1S[C@@]2(c3ccccc3N(C[NH+]3CCCCC3)C2=O)N(c2ccc(Cl)cc2)C1=O ZINC000016608094 557155356 /nfs/dbraw/zinc/15/53/56/557155356.db2.gz DMYXMGLSAGGQPH-WAIKUNEKSA-N 1 2 441.984 4.451 50 0 IIAALO CCOC(=O)C1=C(C[NH2+]C(c2ccccc2)c2ccccc2)NC(=O)N[C@@H]1c1cccs1 ZINC000024762069 557164503 /nfs/dbraw/zinc/16/45/03/557164503.db2.gz ODJFWHNUOCECSB-HSZRJFAPSA-N 1 2 447.560 4.298 50 0 IIAALO c1csc(-c2nc(CSc3nnc(C[NH+]4CCCC4)n3Cc3ccccc3)no2)c1 ZINC000026236670 557237721 /nfs/dbraw/zinc/23/77/21/557237721.db2.gz WJEAJPJFQIWMEK-UHFFFAOYSA-N 1 2 438.582 4.326 50 0 IIAALO O=C(C[N@@H+](Cc1cccs1)C[C@H]1CCCO1)N1N=C(c2ccco2)C[C@@H]1c1ccco1 ZINC000026301581 557238640 /nfs/dbraw/zinc/23/86/40/557238640.db2.gz LNDCCZHMOQPSRD-YLJYHZDGSA-N 1 2 439.537 4.293 50 0 IIAALO O=C(C[N@H+](Cc1cccs1)C[C@H]1CCCO1)N1N=C(c2ccco2)C[C@@H]1c1ccco1 ZINC000026301581 557238642 /nfs/dbraw/zinc/23/86/42/557238642.db2.gz LNDCCZHMOQPSRD-YLJYHZDGSA-N 1 2 439.537 4.293 50 0 IIAALO COc1ccc(Br)cc1C[N@H+](C)[C@@H](C)C(=O)Nc1cccc2ncccc21 ZINC000026326460 557239040 /nfs/dbraw/zinc/23/90/40/557239040.db2.gz KOTOFWDKZSZXGZ-AWEZNQCLSA-N 1 2 428.330 4.465 50 0 IIAALO COc1ccc(Br)cc1C[N@@H+](C)[C@@H](C)C(=O)Nc1cccc2ncccc21 ZINC000026326460 557239042 /nfs/dbraw/zinc/23/90/42/557239042.db2.gz KOTOFWDKZSZXGZ-AWEZNQCLSA-N 1 2 428.330 4.465 50 0 IIAALO Cc1cccc(/N=c2/scc(-c3ccc(Br)cc3)n2N2CC[NH+](C)CC2)c1 ZINC000101123565 557283367 /nfs/dbraw/zinc/28/33/67/557283367.db2.gz BSKYNFDGFDEBIN-XTQSDGFTSA-N 1 2 443.414 4.403 50 0 IIAALO CCOc1cc(C(=O)N2CC[NH+](C/C=C\c3ccccc3)CC2)cc(OCC)c1OCC ZINC000033400959 557334254 /nfs/dbraw/zinc/33/42/54/557334254.db2.gz MBGOWBKRHGYZEX-RAXLEYEMSA-N 1 2 438.568 4.354 50 0 IIAALO Cc1c2cc3c(cc2oc(=O)c1CCC(=O)NCCCn1cc[nH+]c1)occ3C(C)(C)C ZINC000008973040 562966400 /nfs/dbraw/zinc/96/64/00/562966400.db2.gz LGMOXZRHWNJJJT-UHFFFAOYSA-N 1 2 435.524 4.481 50 0 IIAALO N=c1c2c(ncn1CC[NH+]1CCOCC1)Oc1c3ccccc3ccc1[C@@H]2c1ccccc1 ZINC000009210153 562968225 /nfs/dbraw/zinc/96/82/25/562968225.db2.gz PIJBYDDOCXHZFH-QHCPKHFHSA-N 1 2 438.531 4.134 50 0 IIAALO COc1ccccc1N1CC[NH+]([C@H](c2cccs2)[C@H](C)NC(=O)c2ccco2)CC1 ZINC000020289791 563024521 /nfs/dbraw/zinc/02/45/21/563024521.db2.gz MZLRVIBSEQHNCE-JTSKRJEESA-N 1 2 425.554 4.032 50 0 IIAALO CC(C)c1ccc(NC(=O)[C@H](c2ccc3c(c2)OCO3)[NH+]2CCC3(CC2)OCCO3)cc1 ZINC000058012565 563143275 /nfs/dbraw/zinc/14/32/75/563143275.db2.gz MTEWSUYMFNHMOF-QHCPKHFHSA-N 1 2 438.524 4.057 50 0 IIAALO CCC[C@H](C)NC(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(OC)cc1 ZINC000025749586 568779229 /nfs/dbraw/zinc/77/92/29/568779229.db2.gz QUERIRQHOWDAPP-ZWKOTPCHSA-N 1 2 445.633 4.220 50 0 IIAALO CC(C)c1nc2ccc(NC(=O)C(=O)N[C@H](Cc3[nH+]ccn3C)c3ccccc3)cc2s1 ZINC000084631190 568799451 /nfs/dbraw/zinc/79/94/51/568799451.db2.gz MTHLCHPKDMPPKW-LJQANCHMSA-N 1 2 447.564 4.192 50 0 IIAALO O=C(c1nc(-c2cccc(F)c2)n2c1CCCCC2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000015679095 568805498 /nfs/dbraw/zinc/80/54/98/568805498.db2.gz LLWDLTBGFSFCQA-UHFFFAOYSA-N 1 2 432.543 4.374 50 0 IIAALO Cc1cccc(-n2ncc(C(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)c2-n2cccc2)c1 ZINC000015731280 568814694 /nfs/dbraw/zinc/81/46/94/568814694.db2.gz PARNZEYGTNJGKC-UHFFFAOYSA-N 1 2 441.535 4.056 50 0 IIAALO CCCC[C@@]1(c2ccccc2)NC(=O)N(C[N@H+](C)CCOc2ccccc2Cl)C1=O ZINC000016047055 568868815 /nfs/dbraw/zinc/86/88/15/568868815.db2.gz ZDMMFCNIUPQKGQ-QHCPKHFHSA-N 1 2 429.948 4.246 50 0 IIAALO CCCC[C@@]1(c2ccccc2)NC(=O)N(C[N@@H+](C)CCOc2ccccc2Cl)C1=O ZINC000016047055 568868816 /nfs/dbraw/zinc/86/88/16/568868816.db2.gz ZDMMFCNIUPQKGQ-QHCPKHFHSA-N 1 2 429.948 4.246 50 0 IIAALO Cc1nc(Nc2ccccn2)cc(N2CCN(C(=O)Nc3ccc(F)c(Cl)c3)CC2)[nH+]1 ZINC000090608007 568890518 /nfs/dbraw/zinc/89/05/18/568890518.db2.gz OEVHKKGNEMPHBC-UHFFFAOYSA-N 1 2 441.898 4.070 50 0 IIAALO CCc1ccccc1NC(=O)N1CCN(c2cc(Nc3cc(C)ccn3)nc(C)[nH+]2)CC1 ZINC000090608014 568890774 /nfs/dbraw/zinc/89/07/74/568890774.db2.gz HORNOMSLWFBLPG-UHFFFAOYSA-N 1 2 431.544 4.149 50 0 IIAALO Cc1ccnc(Nc2cc(N3CCN(C(=O)Nc4cccc(Cl)c4)CC3)[nH+]c(C)n2)c1 ZINC000090608011 568890850 /nfs/dbraw/zinc/89/08/50/568890850.db2.gz QSVZMPAGNCLHMB-UHFFFAOYSA-N 1 2 437.935 4.240 50 0 IIAALO c1ccc(Cn2c(C[NH+]3CCCCC3)nnc2SC[C@@H]2CN=C(c3ccccc3)O2)cc1 ZINC000013022274 568902371 /nfs/dbraw/zinc/90/23/71/568902371.db2.gz UMADZWOUSLEIKY-QFIPXVFZSA-N 1 2 447.608 4.250 50 0 IIAALO CCOc1ccc(C[N@H+](Cc2nc(C(=O)NCCOC)co2)[C@H](C)c2ccccc2)cc1 ZINC000036063883 568945097 /nfs/dbraw/zinc/94/50/97/568945097.db2.gz WFKZNDCZCKEPEQ-LJQANCHMSA-N 1 2 437.540 4.213 50 0 IIAALO CCOc1ccc(C[N@@H+](Cc2nc(C(=O)NCCOC)co2)[C@H](C)c2ccccc2)cc1 ZINC000036063883 568945098 /nfs/dbraw/zinc/94/50/98/568945098.db2.gz WFKZNDCZCKEPEQ-LJQANCHMSA-N 1 2 437.540 4.213 50 0 IIAALO CCOc1ccc(C[N@H+](Cc2nc(C(=O)NCCOC)co2)[C@@H](C)c2ccccc2)cc1 ZINC000036063882 568945120 /nfs/dbraw/zinc/94/51/20/568945120.db2.gz WFKZNDCZCKEPEQ-IBGZPJMESA-N 1 2 437.540 4.213 50 0 IIAALO CCOc1ccc(C[N@@H+](Cc2nc(C(=O)NCCOC)co2)[C@@H](C)c2ccccc2)cc1 ZINC000036063882 568945121 /nfs/dbraw/zinc/94/51/21/568945121.db2.gz WFKZNDCZCKEPEQ-IBGZPJMESA-N 1 2 437.540 4.213 50 0 IIAALO Cc1c(Cl)cccc1NC(=O)[C@H]1CCCN([C@H]2N=CNc3c2[nH+]c2n3CCCCC2)C1 ZINC000036160004 568967495 /nfs/dbraw/zinc/96/74/95/568967495.db2.gz FUHUCRPROBQEPZ-HRAATJIYSA-N 1 2 440.979 4.184 50 0 IIAALO CCc1ccccc1S(=O)(=O)NCCn1c2ccccc2[nH+]c1CCc1ccccc1 ZINC000064888186 568979359 /nfs/dbraw/zinc/97/93/59/568979359.db2.gz POGDZLGLYBNJQP-UHFFFAOYSA-N 1 2 433.577 4.362 50 0 IIAALO O=C(Nc1ccc(Cl)cc1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2F)CC1 ZINC000036311262 568997047 /nfs/dbraw/zinc/99/70/47/568997047.db2.gz QQTHSWHYVFIOOT-JOCHJYFZSA-N 1 2 443.950 4.434 50 0 IIAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccccc3)C[C@H]2c2cc(C)ccc2C)CC1 ZINC000036344594 569080163 /nfs/dbraw/zinc/08/01/63/569080163.db2.gz LXQNCIJZYOUMJW-VWLOTQADSA-N 1 2 447.579 4.256 50 0 IIAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3cccc(C)c3)C[C@@H]2c2ccc(C)cc2)CC1 ZINC000036343505 569080450 /nfs/dbraw/zinc/08/04/50/569080450.db2.gz JFGGKIXPOJOWQW-RUZDIDTESA-N 1 2 447.579 4.256 50 0 IIAALO COc1cccc(CNC(=O)c2ccc(-c3ccc(N4CCSCC4)[nH+]c3)cc2)c1OC ZINC000065178296 569114399 /nfs/dbraw/zinc/11/43/99/569114399.db2.gz OBGOXRHNKORKAI-UHFFFAOYSA-N 1 2 449.576 4.249 50 0 IIAALO Cc1ccc(C)c(N2CC[NH+](Cc3nc(-c4ccc(N5CCC(C)CC5)nc4)no3)CC2)c1 ZINC000065216170 569117064 /nfs/dbraw/zinc/11/70/64/569117064.db2.gz ACDLTDYBXKLDBX-UHFFFAOYSA-N 1 2 446.599 4.307 50 0 IIAALO C[C@H](Sc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)C(=O)N1CCc2ccccc2C1 ZINC000013295086 569154947 /nfs/dbraw/zinc/15/49/47/569154947.db2.gz YLBVFSPHIHSTGZ-HNNXBMFYSA-N 1 2 433.512 4.020 50 0 IIAALO COc1ccc2c(C)c(CCC(=O)N[C@@H](C)c3ccc(-n4cc[nH+]c4)cc3)c(=O)oc2c1 ZINC000014080947 569157784 /nfs/dbraw/zinc/15/77/84/569157784.db2.gz QXDWMPSDWXWKFI-KRWDZBQOSA-N 1 2 431.492 4.106 50 0 IIAALO CC(=O)N(c1nc(C[N@@H+]2CCC[C@H]2[C@@H]2CCCN2C(C)=O)cs1)c1cccc(Cl)c1 ZINC000089930514 569167907 /nfs/dbraw/zinc/16/79/07/569167907.db2.gz KPWUQYDPWJNTPK-SFTDATJTSA-N 1 2 447.004 4.456 50 0 IIAALO CC(=O)N(c1nc(C[N@H+]2CCC[C@H]2[C@@H]2CCCN2C(C)=O)cs1)c1cccc(Cl)c1 ZINC000089930514 569167909 /nfs/dbraw/zinc/16/79/09/569167909.db2.gz KPWUQYDPWJNTPK-SFTDATJTSA-N 1 2 447.004 4.456 50 0 IIAALO CN(C[C@H](c1cccs1)[NH+]1CCOCC1)C(=O)[C@H]1C[C@H]1c1ccc(Br)cc1 ZINC000252517448 569189175 /nfs/dbraw/zinc/18/91/75/569189175.db2.gz IUYYZDHQZGEMMB-GBESFXJTSA-N 1 2 449.414 4.146 50 0 IIAALO C[NH+]1CCC(n2nccc2NS(=O)(=O)c2ccc3c(Cl)ccc(Cl)c3c2)CC1 ZINC000170655491 569192494 /nfs/dbraw/zinc/19/24/94/569192494.db2.gz QIDJACJVTQWDHB-UHFFFAOYSA-N 1 2 439.368 4.411 50 0 IIAALO C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](OC(=O)CC[NH+]5CCOCC5)CC[C@@]43C)[C@@H]1CCC2=O ZINC000253500148 569283466 /nfs/dbraw/zinc/28/34/66/569283466.db2.gz YABJRYQKQLPLQE-BQFZYXLFSA-N 1 2 429.601 4.152 50 0 biogenic IIAALO CC[C@H](CC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1[nH+]ccn1C)c1ccccc1 ZINC000328590625 569316981 /nfs/dbraw/zinc/31/69/81/569316981.db2.gz UXXCHQCFFVYXRE-UYAOXDASSA-N 1 2 426.561 4.124 50 0 IIAALO C[C@H]1C[NH+](Cc2ccccc2NC(=O)NCc2nccn2CCc2ccccc2)C[C@H](C)O1 ZINC000079051649 569323334 /nfs/dbraw/zinc/32/33/34/569323334.db2.gz QQLKWDINHJNPFF-SFTDATJTSA-N 1 2 447.583 4.057 50 0 IIAALO C[C@H]1CCN(C(=O)CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)c2ccccc2S1 ZINC000095351139 569362037 /nfs/dbraw/zinc/36/20/37/569362037.db2.gz UOTVBVBSZFJNLU-SFHVURJKSA-N 1 2 430.017 4.375 50 0 IIAALO Cc1n[nH]c(C)c1CCC(=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000095476684 569373041 /nfs/dbraw/zinc/37/30/41/569373041.db2.gz KREQCQNCJNMLPE-UHFFFAOYSA-N 1 2 438.522 4.171 50 0 IIAALO CCc1cc(N2CCCC2)nc(SCc2cccc(C(=O)NCc3cccnc3)c2)[nH+]1 ZINC000096211035 569386581 /nfs/dbraw/zinc/38/65/81/569386581.db2.gz TVHPIQKFJQSRHI-UHFFFAOYSA-N 1 2 433.581 4.257 50 0 IIAALO CCOc1ccc([C@@H](CC(=O)NCC[NH+]2CCOCC2)c2c[nH]c3c2cccc3CC)cc1 ZINC000096275921 569388407 /nfs/dbraw/zinc/38/84/07/569388407.db2.gz FEKVYQQOUPXHSG-XMMPIXPASA-N 1 2 449.595 4.099 50 0 IIAALO O=C(C[C@H](c1c[nH]c2ccc(Cl)cc21)c1ccc(Cl)cc1)NCC[NH+]1CCOCC1 ZINC000096276386 569388553 /nfs/dbraw/zinc/38/85/53/569388553.db2.gz BZFJZDPYIXBWMN-IBGZPJMESA-N 1 2 446.378 4.445 50 0 IIAALO COc1ccccc1N1CC[NH+](Cc2cc(=O)c(OC/C=C/c3ccccc3)co2)CC1 ZINC000056949766 569428275 /nfs/dbraw/zinc/42/82/75/569428275.db2.gz RZVFRZGUNLDUMA-JXMROGBWSA-N 1 2 432.520 4.063 50 0 IIAALO c1ccc(COc2ccc(-c3noc(C[NH+]4CCN(c5ccccn5)CC4)n3)cc2)cc1 ZINC000057427845 569434812 /nfs/dbraw/zinc/43/48/12/569434812.db2.gz PJRGVFYHFXZUOD-UHFFFAOYSA-N 1 2 427.508 4.033 50 0 IIAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3ccc(COc4ccccc4)cc3)CC2)c1 ZINC000030108493 569440744 /nfs/dbraw/zinc/44/07/44/569440744.db2.gz SAFFMNSHQYFDTO-UHFFFAOYSA-N 1 2 446.547 4.241 50 0 IIAALO COC(=O)C[C@H](NC(=O)c1ccc(OCc2cn3cccc(C)c3[nH+]2)cc1)c1ccccc1 ZINC000008725270 569472142 /nfs/dbraw/zinc/47/21/42/569472142.db2.gz JDYQXAGWPYZSQU-QHCPKHFHSA-N 1 2 443.503 4.256 50 0 IIAALO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2CC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1 ZINC000008748569 569473197 /nfs/dbraw/zinc/47/31/97/569473197.db2.gz IYHFMJARUKNTMH-QFIPXVFZSA-N 1 2 434.540 4.282 50 0 IIAALO COc1ccc(OC)c([C@@H]2CCC[N@H+]2CC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1 ZINC000008748569 569473198 /nfs/dbraw/zinc/47/31/98/569473198.db2.gz IYHFMJARUKNTMH-QFIPXVFZSA-N 1 2 434.540 4.282 50 0 IIAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1ccccc1F ZINC000040050818 569484255 /nfs/dbraw/zinc/48/42/55/569484255.db2.gz AKWXIYIXPPFPAT-JOCHJYFZSA-N 1 2 428.467 4.331 50 0 IIAALO O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000040103792 569488132 /nfs/dbraw/zinc/48/81/32/569488132.db2.gz DUHGIJNEBZLOQP-UHFFFAOYSA-N 1 2 433.478 4.050 50 0 IIAALO COc1ccc(CC[N@H+](C)CC(=O)Nc2ccccc2C(=O)c2ccccc2)cc1OC ZINC000008943242 569488752 /nfs/dbraw/zinc/48/87/52/569488752.db2.gz FHUSGISZYVWSRT-UHFFFAOYSA-N 1 2 432.520 4.048 50 0 IIAALO COc1ccc(CC[N@@H+](C)CC(=O)Nc2ccccc2C(=O)c2ccccc2)cc1OC ZINC000008943242 569488753 /nfs/dbraw/zinc/48/87/53/569488753.db2.gz FHUSGISZYVWSRT-UHFFFAOYSA-N 1 2 432.520 4.048 50 0 IIAALO CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)N1CC[NH+](Cc2cc(OC)ccc2OC)CC1 ZINC000040161176 569495113 /nfs/dbraw/zinc/49/51/13/569495113.db2.gz CDGNFSDFIPZGQJ-WOJBJXKFSA-N 1 2 439.600 4.362 50 0 IIAALO O=S1(=O)C[C@H]2[NH+]=C(SCc3ccc(Cl)cc3)N(Cc3ccccc3Cl)[C@@H]2C1 ZINC000008991366 569495268 /nfs/dbraw/zinc/49/52/68/569495268.db2.gz AZNGDFUXTOVOKD-QZTJIDSGSA-N 1 2 441.405 4.264 50 0 IIAALO COc1ccccc1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1 ZINC000009307899 569521447 /nfs/dbraw/zinc/52/14/47/569521447.db2.gz MQZNVKDTSOMDHB-UHFFFAOYSA-N 1 2 425.901 4.208 50 0 IIAALO CCCCn1c(SCc2nc3sc4c(c3c(=O)[nH]2)CCC4)nnc1[C@@H](CC)[NH+](C)C ZINC000009313630 569521935 /nfs/dbraw/zinc/52/19/35/569521935.db2.gz AUIITWOXBFLYPE-CQSZACIVSA-N 1 2 446.646 4.170 50 0 IIAALO CC[C@@H](c1nnc(SCC(=O)N[C@@H](C)c2ccccc2)n1Cc1ccccc1)[NH+](C)C ZINC000009516681 569543492 /nfs/dbraw/zinc/54/34/92/569543492.db2.gz RWXXEDFYXNGYOH-RXVVDRJESA-N 1 2 437.613 4.309 50 0 IIAALO O=C(CSc1[nH+]cnc2c1cnn2-c1cccc(Cl)c1)Nc1ccc(F)cc1F ZINC000009517701 569543664 /nfs/dbraw/zinc/54/36/64/569543664.db2.gz UZNWTPIOTKMHDL-UHFFFAOYSA-N 1 2 431.855 4.478 50 0 IIAALO CC[C@H](c1nnc(SCC(=O)c2ccc3c(c2)OCO3)n1Cc1ccccc1)[NH+](C)C ZINC000009988501 569576831 /nfs/dbraw/zinc/57/68/31/569576831.db2.gz VIZPMENKEANGKU-GOSISDBHSA-N 1 2 438.553 4.043 50 0 IIAALO C[C@H](NC(=S)Nc1ccccc1OC(F)(F)F)[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000077203530 569586593 /nfs/dbraw/zinc/58/65/93/569586593.db2.gz BRAJYEOBULYXEQ-GUYCJALGSA-N 1 2 445.532 4.395 50 0 IIAALO COc1ccc(C[NH+]2CCN(c3ncnc4sc5c(c43)C[C@H](C)CC5)CC2)cc1F ZINC000001472995 132245998 /nfs/dbraw/zinc/24/59/98/132245998.db2.gz WPIBKFYNJCLOPO-OAHLLOKOSA-N 1 2 426.561 4.286 50 0 IIAALO Cc1ccc(Cl)cc1N1CC[NH+](CCCn2c(=O)c3ccccc3[nH]c2=S)CC1 ZINC000004113209 132270000 /nfs/dbraw/zinc/27/00/00/132270000.db2.gz VADWMRGMHGNSDY-UHFFFAOYSA-N 1 2 428.989 4.233 50 0 IIAALO O=C(Nc1c2ccccc2oc1C(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccccc1F ZINC000009265175 132311859 /nfs/dbraw/zinc/31/18/59/132311859.db2.gz UNRFAOBLUDGSRS-UHFFFAOYSA-N 1 2 444.466 4.182 50 0 IIAALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1)Nc1ccc(N2CCOCC2)cc1 ZINC000009714299 132327110 /nfs/dbraw/zinc/32/71/10/132327110.db2.gz VNHCFHSLPDBOJU-HSZRJFAPSA-N 1 2 439.606 4.232 50 0 IIAALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccs1)Nc1ccc(N2CCOCC2)cc1 ZINC000009714299 132327112 /nfs/dbraw/zinc/32/71/12/132327112.db2.gz VNHCFHSLPDBOJU-HSZRJFAPSA-N 1 2 439.606 4.232 50 0 IIAALO CC(=O)N1C[C@@H](C(=O)Nc2ccc3c(c2)[nH+]c(C)n3-c2ccccc2)Oc2ccccc21 ZINC000009715321 132327199 /nfs/dbraw/zinc/32/71/99/132327199.db2.gz BSZYGXRBAGFSMG-DEOSSOPVSA-N 1 2 426.476 4.087 50 0 IIAALO C[C@@H](NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Cl)cc1 ZINC000013038302 132342973 /nfs/dbraw/zinc/34/29/73/132342973.db2.gz OTPKOZJDLWZBMP-OAHLLOKOSA-N 1 2 425.882 4.358 50 0 IIAALO O=C(Cn1nc(-c2ccccc2)c2cc(Cl)ccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000013369129 132346754 /nfs/dbraw/zinc/34/67/54/132346754.db2.gz GRRJJMKWSUPMNS-UHFFFAOYSA-N 1 2 431.927 4.101 50 0 IIAALO CCCOc1c(Cl)cc(C(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)cc1OCC ZINC000022687184 520295464 /nfs/dbraw/zinc/29/54/64/520295464.db2.gz KALJXWCVHDVNLX-FQEVSTJZSA-N 1 2 446.975 4.158 50 0 IIAALO CCCOc1c(Cl)cc(C(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)cc1OCC ZINC000022687184 520295474 /nfs/dbraw/zinc/29/54/74/520295474.db2.gz KALJXWCVHDVNLX-FQEVSTJZSA-N 1 2 446.975 4.158 50 0 IIAALO CC[NH+]1CCN(C(=O)[C@H](C)Sc2nnc(-c3ccccc3F)n2C2CCCCC2)CC1 ZINC000012549453 521668961 /nfs/dbraw/zinc/66/89/61/521668961.db2.gz JQQWLEMYSCXEGH-KRWDZBQOSA-N 1 2 445.608 4.234 50 0 IIAALO CCOCCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(C)c2)CC1 ZINC000021159952 521710457 /nfs/dbraw/zinc/71/04/57/521710457.db2.gz VOXUPOZWNJQYEZ-UHFFFAOYSA-N 1 2 434.584 4.152 50 0 IIAALO COC(=O)c1ccc(N2CC[NH+](Cc3nc(-c4ccccc4Cl)oc3C)CC2)cc1 ZINC000020996276 522080786 /nfs/dbraw/zinc/08/07/86/522080786.db2.gz ORWHQSTVESSJQP-UHFFFAOYSA-N 1 2 425.916 4.412 50 0 IIAALO CC[C@@H](C)N1C(=O)[C@@H](Cc2ccccc2)[NH2+]C12CCN(C(=O)c1ccccc1Cl)CC2 ZINC000036026453 522107794 /nfs/dbraw/zinc/10/77/94/522107794.db2.gz DHWGNGVMJNUUOF-XMSQKQJNSA-N 1 2 439.987 4.114 50 0 IIAALO CCc1[nH+]c(C)nc(N2CCCN(C(=O)c3cccc(F)c3)CC2)c1Cc1ccccc1 ZINC000035769283 522240246 /nfs/dbraw/zinc/24/02/46/522240246.db2.gz UFXYWEREIOKABX-UHFFFAOYSA-N 1 2 432.543 4.430 50 0 IIAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccccc1)[NH+]1CCN(c3ccc(F)cc3)CC1)S2 ZINC000022854879 522537420 /nfs/dbraw/zinc/53/74/20/522537420.db2.gz OOXOZHZVHWFKMA-HXUWFJFHSA-N 1 2 437.544 4.110 50 0 IIAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccccc1)[NH+]1CCN(c3ccc(F)cc3)CC1)S2 ZINC000022854877 522537710 /nfs/dbraw/zinc/53/77/10/522537710.db2.gz OOXOZHZVHWFKMA-FQEVSTJZSA-N 1 2 437.544 4.110 50 0 IIAALO COc1cc(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)cc(OC)c1OC ZINC000012931243 522661117 /nfs/dbraw/zinc/66/11/17/522661117.db2.gz YBOBKJYMSQFEGC-HSZRJFAPSA-N 1 2 438.549 4.360 50 0 IIAALO COc1cc(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)cc(OC)c1OC ZINC000012931243 522661128 /nfs/dbraw/zinc/66/11/28/522661128.db2.gz YBOBKJYMSQFEGC-HSZRJFAPSA-N 1 2 438.549 4.360 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)Cc1ccccc1)[N@H+](Cc1cccc(F)c1)CC2 ZINC000036040993 523037862 /nfs/dbraw/zinc/03/78/62/523037862.db2.gz WGWJIHJRAQDIRQ-XMMPIXPASA-N 1 2 448.538 4.301 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)Cc1ccccc1)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000036040993 523037868 /nfs/dbraw/zinc/03/78/68/523037868.db2.gz WGWJIHJRAQDIRQ-XMMPIXPASA-N 1 2 448.538 4.301 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](Cc1cc(=O)n3cc(C)ccc3n1)CC2 ZINC000012851656 523043574 /nfs/dbraw/zinc/04/35/74/523043574.db2.gz RITUAZSSPQCFLM-VWLOTQADSA-N 1 2 447.560 4.229 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](Cc1cc(=O)n3cc(C)ccc3n1)CC2 ZINC000012851656 523043582 /nfs/dbraw/zinc/04/35/82/523043582.db2.gz RITUAZSSPQCFLM-VWLOTQADSA-N 1 2 447.560 4.229 50 0 IIAALO CC[C@H](C)CN1C(=O)[C@@H]([C@@H](C)CC)[NH2+]C12CCN(C(=S)Nc1ccc(OC)cc1)CC2 ZINC000036028029 523879329 /nfs/dbraw/zinc/87/93/29/523879329.db2.gz JYEWJBAJIULCDQ-BBTUJRGHSA-N 1 2 446.661 4.077 50 0 IIAALO COc1ccc(C[N@H+](C)[C@@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)c(OC)c1OC ZINC000012732761 524010155 /nfs/dbraw/zinc/01/01/55/524010155.db2.gz GNQLBXJBJTWOCE-ZDUSSCGKSA-N 1 2 442.434 4.070 50 0 IIAALO COc1ccc(C[N@@H+](C)[C@@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)c(OC)c1OC ZINC000012732761 524010159 /nfs/dbraw/zinc/01/01/59/524010159.db2.gz GNQLBXJBJTWOCE-ZDUSSCGKSA-N 1 2 442.434 4.070 50 0 IIAALO COc1ccc(C[NH+]2CCN(CC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1F ZINC000022799206 524031752 /nfs/dbraw/zinc/03/17/52/524031752.db2.gz FMGADAXWWGIUMM-UHFFFAOYSA-N 1 2 433.527 4.258 50 0 IIAALO Cc1cccc(CS(=O)(=O)NC[C@H](c2ccsc2)[N@@H+]2CCc3ccccc3C2)c1 ZINC000022767557 524453359 /nfs/dbraw/zinc/45/33/59/524453359.db2.gz TZFSVVWAIFBAET-HSZRJFAPSA-N 1 2 426.607 4.276 50 0 IIAALO Cc1cccc(CS(=O)(=O)NC[C@H](c2ccsc2)[N@H+]2CCc3ccccc3C2)c1 ZINC000022767557 524453369 /nfs/dbraw/zinc/45/33/69/524453369.db2.gz TZFSVVWAIFBAET-HSZRJFAPSA-N 1 2 426.607 4.276 50 0 IIAALO COc1ccccc1NC(=O)C[N@@H+]1CCc2cc(OC)c(OC)cc2[C@@H]1c1cccs1 ZINC000012856794 524594563 /nfs/dbraw/zinc/59/45/63/524594563.db2.gz JDFDSONJUXJPJE-XMMPIXPASA-N 1 2 438.549 4.360 50 0 IIAALO COc1ccccc1NC(=O)C[N@H+]1CCc2cc(OC)c(OC)cc2[C@@H]1c1cccs1 ZINC000012856794 524594573 /nfs/dbraw/zinc/59/45/73/524594573.db2.gz JDFDSONJUXJPJE-XMMPIXPASA-N 1 2 438.549 4.360 50 0 IIAALO COc1ccccc1NC(=O)Nc1ccc(Nc2cc(N3CCOCC3)[nH+]c(C)n2)cc1 ZINC000021795601 524617702 /nfs/dbraw/zinc/61/77/02/524617702.db2.gz LFCJVWNSLVHBCG-UHFFFAOYSA-N 1 2 434.500 4.018 50 0 IIAALO Cc1ccc(Cl)cc1NC(=O)C[N@@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000012857747 524742692 /nfs/dbraw/zinc/74/26/92/524742692.db2.gz UYRTULGHPPROHK-UHFFFAOYSA-N 1 2 426.870 4.213 50 0 IIAALO Cc1ccc(Cl)cc1NC(=O)C[N@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000012857747 524742705 /nfs/dbraw/zinc/74/27/05/524742705.db2.gz UYRTULGHPPROHK-UHFFFAOYSA-N 1 2 426.870 4.213 50 0 IIAALO Cc1cc(N2CCN([C@@H](C)C(=O)Nc3c(Cl)cccc3Cl)CC2)nc(C(C)C)[nH+]1 ZINC000012795056 525080432 /nfs/dbraw/zinc/08/04/32/525080432.db2.gz CDRPVNRZBCRYJH-HNNXBMFYSA-N 1 2 436.387 4.364 50 0 IIAALO Cc1ccc(NC(=O)[C@H](C)[N@@H+]2CCC[C@H](C(=O)Nc3ccccc3)C2)c(Br)c1 ZINC000035262629 525211236 /nfs/dbraw/zinc/21/12/36/525211236.db2.gz BDXNAXTYWXAXRA-IRXDYDNUSA-N 1 2 444.373 4.435 50 0 IIAALO Cc1ccc(NC(=O)[C@H](C)[N@H+]2CCC[C@H](C(=O)Nc3ccccc3)C2)c(Br)c1 ZINC000035262629 525211246 /nfs/dbraw/zinc/21/12/46/525211246.db2.gz BDXNAXTYWXAXRA-IRXDYDNUSA-N 1 2 444.373 4.435 50 0 IIAALO Cc1ccc(OCC(=O)N(CCC[NH+]2CCOCC2)c2nc3ccccc3s2)cc1C ZINC000012934165 525378568 /nfs/dbraw/zinc/37/85/68/525378568.db2.gz YGZSSWHDTBUPQB-UHFFFAOYSA-N 1 2 439.581 4.047 50 0 IIAALO Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)Nc1ccc(-c2[nH]cc[nH+]2)cc1 ZINC000058191042 525577539 /nfs/dbraw/zinc/57/75/39/525577539.db2.gz ZDSKTNBSHQICNT-UHFFFAOYSA-N 1 2 446.532 4.116 50 0 IIAALO Cc1ccc([C@@H](C)NC(=O)C[N@@H+]2CCc3ccccc3[C@@H]2C(=O)N2CCC(C)CC2)c(C)c1 ZINC000035538734 525695323 /nfs/dbraw/zinc/69/53/23/525695323.db2.gz VWKUODNEDFVZNT-AJTFRIOCSA-N 1 2 447.623 4.339 50 0 IIAALO Cc1ccc([C@@H](C)NC(=O)C[N@H+]2CCc3ccccc3[C@@H]2C(=O)N2CCC(C)CC2)c(C)c1 ZINC000035538734 525695330 /nfs/dbraw/zinc/69/53/30/525695330.db2.gz VWKUODNEDFVZNT-AJTFRIOCSA-N 1 2 447.623 4.339 50 0 IIAALO Cc1ccc(-c2cc(C(=O)N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)[nH]n2)cc1C ZINC000020531693 525720627 /nfs/dbraw/zinc/72/06/27/525720627.db2.gz SCZPVWXETUHPQT-UHFFFAOYSA-N 1 2 438.959 4.184 50 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ZINC000012307194 526728238 /nfs/dbraw/zinc/72/82/38/526728238.db2.gz MOWCNJUHVCBFFK-QFIPXVFZSA-N 1 2 449.898 4.298 50 0 IIAALO O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)Nc1ccc(Br)cc1Cl ZINC000022752731 526768223 /nfs/dbraw/zinc/76/82/23/526768223.db2.gz KLHVKNGMSFPZIJ-QPJJXVBHSA-N 1 2 448.792 4.372 50 0 IIAALO Cn1cc[nH+]c1[C@@H]1CCCCN1Cc1c(C(=O)N2CCCCCCC2)nc2sccn12 ZINC000012433955 527457771 /nfs/dbraw/zinc/45/77/71/527457771.db2.gz JQFZEIRIELRPKR-SFHVURJKSA-N 1 2 440.617 4.263 50 0 IIAALO O=C(Nc1cccc(F)c1)c1coc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)n1 ZINC000034678054 555796500 /nfs/dbraw/zinc/79/65/00/555796500.db2.gz UJBHOSLKSVTAIH-UHFFFAOYSA-N 1 2 428.895 4.037 50 0 IIAALO O=C(NCC[NH+]1CCN(C(=O)c2cccc3ccccc32)CC1)c1cccc2ccccc21 ZINC000013987533 556352539 /nfs/dbraw/zinc/35/25/39/556352539.db2.gz FQTPXJYVQZBOEO-UHFFFAOYSA-N 1 2 437.543 4.181 50 0 IIAALO COc1cccc(NC(=O)CSc2ccccc2C(=O)NCc2cn3ccccc3[nH+]2)c1 ZINC000014094964 556366872 /nfs/dbraw/zinc/36/68/72/556366872.db2.gz 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CCc1ccc(C[N@@H+](C)CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)cc1 ZINC000013041573 556447923 /nfs/dbraw/zinc/44/79/23/556447923.db2.gz AYUJQJOGRBKYSR-UHFFFAOYSA-N 1 2 441.575 4.414 50 0 IIAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)N1CCc3ccccc31)CC2 ZINC000013120626 556472526 /nfs/dbraw/zinc/47/25/26/556472526.db2.gz VLDUTPLNUVDIHN-MHZLTWQESA-N 1 2 428.532 4.241 50 0 IIAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)N1CCc3ccccc31)CC2 ZINC000013120626 556472529 /nfs/dbraw/zinc/47/25/29/556472529.db2.gz VLDUTPLNUVDIHN-MHZLTWQESA-N 1 2 428.532 4.241 50 0 IIAALO COC(=O)C[C@H](NC(=O)N[C@@H](C)c1ccc(-n2cc[nH+]c2)cc1)c1ccccc1Cl ZINC000029328775 556472632 /nfs/dbraw/zinc/47/26/32/556472632.db2.gz FEMZKJITIFGOOU-YWZLYKJASA-N 1 2 426.904 4.190 50 0 IIAALO CC[C@@H]1C[N@H+](CC(=O)NCc2scnc2-c2ccccc2)Cc2cc(OC)ccc2O1 ZINC000014994727 556477267 /nfs/dbraw/zinc/47/72/67/556477267.db2.gz IRYGPONRIUDJQJ-LJQANCHMSA-N 1 2 437.565 4.108 50 0 IIAALO CC[C@@H]1C[N@@H+](CC(=O)NCc2scnc2-c2ccccc2)Cc2cc(OC)ccc2O1 ZINC000014994727 556477271 /nfs/dbraw/zinc/47/72/71/556477271.db2.gz IRYGPONRIUDJQJ-LJQANCHMSA-N 1 2 437.565 4.108 50 0 IIAALO COc1ccc(OC)c([C@H]2CCC[N@@H+]2CC(=O)Nc2cc(C)nn2-c2ccc(C)cc2)c1 ZINC000013128145 556477498 /nfs/dbraw/zinc/47/74/98/556477498.db2.gz OXTNYWQLWRMMOX-JOCHJYFZSA-N 1 2 434.540 4.282 50 0 IIAALO COc1ccc(OC)c([C@H]2CCC[N@H+]2CC(=O)Nc2cc(C)nn2-c2ccc(C)cc2)c1 ZINC000013128145 556477500 /nfs/dbraw/zinc/47/75/00/556477500.db2.gz OXTNYWQLWRMMOX-JOCHJYFZSA-N 1 2 434.540 4.282 50 0 IIAALO CSc1ccc([C@H]2NC3=[NH+]CN(Cc4ccco4)CN3c3nc4ccccc4n32)cc1 ZINC000013638233 556541659 /nfs/dbraw/zinc/54/16/59/556541659.db2.gz AQKDQKDOPWZKTG-NRFANRHFSA-N 1 2 430.537 4.095 50 0 IIAALO Clc1cccc(N2CCN(c3[nH+]cnc4c3cnn4-c3ccccc3Cl)CC2)c1 ZINC000015880880 556560658 /nfs/dbraw/zinc/56/06/58/556560658.db2.gz YUGWLUWZFAJIJS-UHFFFAOYSA-N 1 2 425.323 4.449 50 0 IIAALO CC(C)(C)C1CCC2(CC1)NC(=O)N(C[N@@H+]1CCC[C@H](c3nc4ccccc4o3)C1)C2=O ZINC000032913323 556597633 /nfs/dbraw/zinc/59/76/33/556597633.db2.gz KYWSQQSJMCPJBU-PKGUJWKASA-N 1 2 438.572 4.492 50 0 IIAALO CC(C)(C)C1CCC2(CC1)NC(=O)N(C[N@H+]1CCC[C@H](c3nc4ccccc4o3)C1)C2=O ZINC000032913323 556597635 /nfs/dbraw/zinc/59/76/35/556597635.db2.gz KYWSQQSJMCPJBU-PKGUJWKASA-N 1 2 438.572 4.492 50 0 IIAALO COC(=O)C1CC[NH+](Cc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)CC1 ZINC000016694673 556628174 /nfs/dbraw/zinc/62/81/74/556628174.db2.gz NNFHMVKZXGKQPO-JOCHJYFZSA-N 1 2 446.341 4.442 50 0 IIAALO Cc1oc(-c2cccc(C(F)(F)F)c2)nc1C[N@@H+](Cc1ccncc1)C[C@@H]1CCC(=O)N1 ZINC000055253989 556739003 /nfs/dbraw/zinc/73/90/03/556739003.db2.gz HGGOJMBELKVOOC-IBGZPJMESA-N 1 2 444.457 4.345 50 0 IIAALO Cc1oc(-c2cccc(C(F)(F)F)c2)nc1C[N@H+](Cc1ccncc1)C[C@@H]1CCC(=O)N1 ZINC000055253989 556739007 /nfs/dbraw/zinc/73/90/07/556739007.db2.gz HGGOJMBELKVOOC-IBGZPJMESA-N 1 2 444.457 4.345 50 0 IIAALO Clc1ccc(C[NH+]2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c(Cl)c1 ZINC000055390903 556741213 /nfs/dbraw/zinc/74/12/13/556741213.db2.gz CWMYZJUHEDETDH-UHFFFAOYSA-N 1 2 439.350 4.445 50 0 IIAALO COc1cc(OC)c(C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1Br ZINC000055543804 556741998 /nfs/dbraw/zinc/74/19/98/556741998.db2.gz OJZPCMBUSLYINK-UHFFFAOYSA-N 1 2 425.754 4.442 50 0 IIAALO Clc1cccc(N2CC[NH+](Cc3nc(-c4cccc(Br)c4)no3)CC2)c1 ZINC000058173551 556768799 /nfs/dbraw/zinc/76/87/99/556768799.db2.gz ICDVHHQYWRKLIG-UHFFFAOYSA-N 1 2 433.737 4.475 50 0 IIAALO CCCCn1nc(C)c2c1nc(C)cc2C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000019630963 556832551 /nfs/dbraw/zinc/83/25/51/556832551.db2.gz QDTNMLKYLJWMGQ-UHFFFAOYSA-N 1 2 439.991 4.460 50 0 IIAALO COc1ccc2nc(N(CCC[NH+]3CCOCC3)C(=O)/C=C/c3cccs3)sc2c1 ZINC000022997628 556838625 /nfs/dbraw/zinc/83/86/25/556838625.db2.gz SKAPBCXJPXPQMR-SOFGYWHQSA-N 1 2 443.594 4.135 50 0 IIAALO COc1ccc(NC(=O)C[N@H+](C)[C@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1 ZINC000008729140 556843695 /nfs/dbraw/zinc/84/36/95/556843695.db2.gz XFFPVJHEOZEWOT-UONOGXRCSA-N 1 2 438.355 4.138 50 0 IIAALO COc1ccc(NC(=O)C[N@@H+](C)[C@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1 ZINC000008729140 556843702 /nfs/dbraw/zinc/84/37/02/556843702.db2.gz XFFPVJHEOZEWOT-UONOGXRCSA-N 1 2 438.355 4.138 50 0 IIAALO Cc1ccc(CNC(=O)C2CCN(c3[nH]c4ccc(Br)cc4[nH+]3)CC2)cc1 ZINC000033071232 556851508 /nfs/dbraw/zinc/85/15/08/556851508.db2.gz ORCIRKGFUQLVSB-UHFFFAOYSA-N 1 2 427.346 4.167 50 0 IIAALO Cc1ccc(CCNC(=O)C2CCN(c3[nH]c4ccc(Br)cc4[nH+]3)CC2)cc1 ZINC000033071239 556851642 /nfs/dbraw/zinc/85/16/42/556851642.db2.gz FGSOPTBAJHMHES-UHFFFAOYSA-N 1 2 441.373 4.209 50 0 IIAALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)c3ccccc3Br)cc12 ZINC000033084488 556854686 /nfs/dbraw/zinc/85/46/86/556854686.db2.gz DPWQMZGFEPDCHB-UHFFFAOYSA-N 1 2 426.314 4.395 50 0 IIAALO COc1cccc(NC(=O)N2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3)CC2)c1 ZINC000033106553 556859192 /nfs/dbraw/zinc/85/91/92/556859192.db2.gz AWGPAEUDQDKANG-UHFFFAOYSA-N 1 2 441.535 4.447 50 0 IIAALO Cc1cccc(C[N@H+]2CCN(Cc3ccc(N(C)c4ccccc4)cc3)C[C@@H]2CCO)n1 ZINC000019865858 556934498 /nfs/dbraw/zinc/93/44/98/556934498.db2.gz RVLIKOJDOZDJCK-MHZLTWQESA-N 1 2 430.596 4.227 50 0 IIAALO Cc1cccc(C[N@@H+]2CCN(Cc3ccc(N(C)c4ccccc4)cc3)C[C@@H]2CCO)n1 ZINC000019865858 556934500 /nfs/dbraw/zinc/93/45/00/556934500.db2.gz RVLIKOJDOZDJCK-MHZLTWQESA-N 1 2 430.596 4.227 50 0 IIAALO CC1CCN(C[C@@H](CS(=O)(=O)c2ccc3ccccc3c2)[NH+]2CCC(C)CC2)CC1 ZINC000019899400 556941762 /nfs/dbraw/zinc/94/17/62/556941762.db2.gz UQGLPKMBJIDDJG-DEOSSOPVSA-N 1 2 428.642 4.446 50 0 IIAALO COc1cccc(C[NH+]2CCN(C(=O)Nc3ccc(Br)cc3Cl)CC2)c1 ZINC000020274203 557004987 /nfs/dbraw/zinc/00/49/87/557004987.db2.gz JBCSYXQSYRMCHD-UHFFFAOYSA-N 1 2 438.753 4.461 50 0 IIAALO C[C@@H](NC(=S)Nc1ccc(Br)cc1)[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000023182284 557046000 /nfs/dbraw/zinc/04/60/00/557046000.db2.gz VWUIVLIQRYZKBQ-DYVFJYSZSA-N 1 2 440.432 4.259 50 0 IIAALO C[C@H](NC(=S)Nc1ccc(Br)cc1)[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000023182280 557046137 /nfs/dbraw/zinc/04/61/37/557046137.db2.gz VWUIVLIQRYZKBQ-SUMWQHHRSA-N 1 2 440.432 4.259 50 0 IIAALO CC(C)(C)OC(=O)N[C@H]1CC[C@H](C(F)(F)F)N(Cc2[nH+]ccn2Cc2ccccc2)C1 ZINC000097049031 557046195 /nfs/dbraw/zinc/04/61/95/557046195.db2.gz JSLZNGCYLUIZRX-ZWKOTPCHSA-N 1 2 438.494 4.351 50 0 IIAALO Cc1nc(-c2ccc(F)cc2)sc1-c1cc(C(=O)N2CCN(c3cccc[nH+]3)CC2)[nH]n1 ZINC000049002338 557090179 /nfs/dbraw/zinc/09/01/79/557090179.db2.gz QTIXNQKNVISEHC-UHFFFAOYSA-N 1 2 448.527 4.005 50 0 IIAALO O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CC[NH+](CCOc3ccccc3)CC2)cc1 ZINC000023642000 557102090 /nfs/dbraw/zinc/10/20/90/557102090.db2.gz GKWVDQWNWYKQLU-UHFFFAOYSA-N 1 2 444.535 4.167 50 0 IIAALO Cc1cccc(N2CC[NH+](Cc3nc(-c4ccc(N5CCC[C@@H](C)C5)nc4)no3)CC2)c1C ZINC000049409644 557104658 /nfs/dbraw/zinc/10/46/58/557104658.db2.gz QMGBNWNFEGKVNO-LJQANCHMSA-N 1 2 446.599 4.307 50 0 IIAALO O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[N@H+]1CC=C(c2ccccc2)CC1 ZINC000023908968 557125616 /nfs/dbraw/zinc/12/56/16/557125616.db2.gz LWKCFUXKBAGJHC-NDEPHWFRSA-N 1 2 437.543 4.423 50 0 IIAALO O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[N@@H+]1CC=C(c2ccccc2)CC1 ZINC000023908968 557125620 /nfs/dbraw/zinc/12/56/20/557125620.db2.gz LWKCFUXKBAGJHC-NDEPHWFRSA-N 1 2 437.543 4.423 50 0 IIAALO Cc1ccc(-c2csc3[nH]c(C[N@@H+](C)Cc4ccc5c(c4)OCCO5)nc(=O)c23)s1 ZINC000023956650 557127915 /nfs/dbraw/zinc/12/79/15/557127915.db2.gz VRFPQKYPDXTUGT-UHFFFAOYSA-N 1 2 439.562 4.425 50 0 IIAALO Cc1ccc(-c2csc3[nH]c(C[N@H+](C)Cc4ccc5c(c4)OCCO5)nc(=O)c23)s1 ZINC000023956650 557127918 /nfs/dbraw/zinc/12/79/18/557127918.db2.gz VRFPQKYPDXTUGT-UHFFFAOYSA-N 1 2 439.562 4.425 50 0 IIAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1cc(-c2cccnc2)nc2ccccc21 ZINC000023982745 557129444 /nfs/dbraw/zinc/12/94/44/557129444.db2.gz FTWKRPNDUKHUJJ-UHFFFAOYSA-N 1 2 438.531 4.059 50 0 IIAALO O=c1c(Cl)c(N2CC[NH+](Cc3ccccc3C(F)(F)F)CC2)cnn1-c1ccccc1 ZINC000024582894 557152295 /nfs/dbraw/zinc/15/22/95/557152295.db2.gz RUXALCNFZXHJFZ-UHFFFAOYSA-N 1 2 448.876 4.227 50 0 IIAALO Cc1cccn2cc(-c3ccccc3NC(=O)C[C@@H]3CSc4nc(C)c(C)c(=O)n43)[nH+]c12 ZINC000206901996 557165759 /nfs/dbraw/zinc/16/57/59/557165759.db2.gz PCMWLPSKRJRHDJ-QGZVFWFLSA-N 1 2 445.548 4.159 50 0 IIAALO COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)N1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC000024973878 557184283 /nfs/dbraw/zinc/18/42/83/557184283.db2.gz HSFZQOGVNMVYCQ-KRWDZBQOSA-N 1 2 445.995 4.028 50 0 IIAALO O=C(c1cccnc1Sc1ccccc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000025321989 557203865 /nfs/dbraw/zinc/20/38/65/557203865.db2.gz ONYKRKVEXIEWNU-UHFFFAOYSA-N 1 2 431.561 4.126 50 0 IIAALO O=C(C[N@H+](Cc1ccco1)Cc1ccc(C(=O)NC2CC2)cc1)N1CCCc2ccccc21 ZINC000026926514 557251830 /nfs/dbraw/zinc/25/18/30/557251830.db2.gz MLMNKWVHBNKJDO-UHFFFAOYSA-N 1 2 443.547 4.153 50 0 IIAALO O=C(C[N@@H+](Cc1ccco1)Cc1ccc(C(=O)NC2CC2)cc1)N1CCCc2ccccc21 ZINC000026926514 557251837 /nfs/dbraw/zinc/25/18/37/557251837.db2.gz MLMNKWVHBNKJDO-UHFFFAOYSA-N 1 2 443.547 4.153 50 0 IIAALO Cn1cc[nH+]c1[C@H](NC(=O)CCC(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000023774160 557375649 /nfs/dbraw/zinc/37/56/49/557375649.db2.gz YFEGHSRWWAKEQL-HXUWFJFHSA-N 1 2 426.314 4.051 50 0 IIAALO C[C@@]1(C(=O)NC2CCCCCC2)C[N@@H+]2Cc3ccccc3C[C@H]2C(=O)N1Cc1ccccc1 ZINC000103732282 557459376 /nfs/dbraw/zinc/45/93/76/557459376.db2.gz KXMVKSYJZBRDKK-LSYYVWMOSA-N 1 2 445.607 4.053 50 0 IIAALO C[C@@]1(C(=O)NC2CCCCCC2)C[N@H+]2Cc3ccccc3C[C@H]2C(=O)N1Cc1ccccc1 ZINC000103732282 557459378 /nfs/dbraw/zinc/45/93/78/557459378.db2.gz KXMVKSYJZBRDKK-LSYYVWMOSA-N 1 2 445.607 4.053 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1ccc(F)cc1 ZINC000040050790 557686002 /nfs/dbraw/zinc/68/60/02/557686002.db2.gz CDZRKROUODWENE-QFIPXVFZSA-N 1 2 428.467 4.331 50 0 IIAALO CCn1cc[nH+]c1CN(C(=O)c1ccsc1)[C@H]1CC12CCN(C(=O)OC(C)(C)C)CC2 ZINC000225669300 557760385 /nfs/dbraw/zinc/76/03/85/557760385.db2.gz HTPFSEREWLWSCS-SFHVURJKSA-N 1 2 444.601 4.397 50 0 IIAALO CC(C)(C)OC(=O)N1CCC[C@@H]([N@H+](Cc2cnc(Cl)s2)Cc2cncnc2)CC1 ZINC000225672763 557760766 /nfs/dbraw/zinc/76/07/66/557760766.db2.gz YYJYXUUHSXHMFO-MRXNPFEDSA-N 1 2 437.997 4.378 50 0 IIAALO CC(C)(C)OC(=O)N1CCC[C@@H]([N@@H+](Cc2cnc(Cl)s2)Cc2cncnc2)CC1 ZINC000225672763 557760769 /nfs/dbraw/zinc/76/07/69/557760769.db2.gz YYJYXUUHSXHMFO-MRXNPFEDSA-N 1 2 437.997 4.378 50 0 IIAALO C[N@@H+]1CCN(C(=O)c2cc(Br)c(Br)s2)[C@H](c2ccccc2)C1 ZINC000030029366 557769084 /nfs/dbraw/zinc/76/90/84/557769084.db2.gz JOINBAZADOPQBW-ZDUSSCGKSA-N 1 2 444.192 4.402 50 0 IIAALO C[N@H+]1CCN(C(=O)c2cc(Br)c(Br)s2)[C@H](c2ccccc2)C1 ZINC000030029366 557769087 /nfs/dbraw/zinc/76/90/87/557769087.db2.gz JOINBAZADOPQBW-ZDUSSCGKSA-N 1 2 444.192 4.402 50 0 IIAALO N=c1c2c(ncn1CC[NH+]1CCOCC1)Oc1c3ccccc3ccc1[C@H]2c1ccccc1 ZINC000008690162 562963121 /nfs/dbraw/zinc/96/31/21/562963121.db2.gz PIJBYDDOCXHZFH-HSZRJFAPSA-N 1 2 438.531 4.134 50 0 IIAALO CCc1ccc2nc(N(CCCn3cc[nH+]c3)C(=O)[C@@H]3COc4ccccc4O3)sc2c1 ZINC000010381573 562978696 /nfs/dbraw/zinc/97/86/96/562978696.db2.gz VDQWTUKWJINUGA-NRFANRHFSA-N 1 2 448.548 4.319 50 0 IIAALO Cc1cccn2cc(CN3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CCC3=O)[nH+]c12 ZINC000299794245 568757734 /nfs/dbraw/zinc/75/77/34/568757734.db2.gz JOQDSECLODBTCO-UHFFFAOYSA-N 1 2 438.531 4.184 50 0 IIAALO CN(C)c1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(Cl)cc2)cc1 ZINC000006135820 568845020 /nfs/dbraw/zinc/84/50/20/568845020.db2.gz VOKBJVVHJHFYNQ-UHFFFAOYSA-N 1 2 438.944 4.266 50 0 IIAALO Cc1cc(N2CCN(C(=O)c3cccc(NC(=O)OC(C)(C)C)c3)CC2)nc(C(C)C)[nH+]1 ZINC000016103535 568870693 /nfs/dbraw/zinc/87/06/93/568870693.db2.gz RNPNFAGJVBTVER-UHFFFAOYSA-N 1 2 439.560 4.218 50 0 IIAALO Cc1noc(C)c1COc1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000058160795 568897073 /nfs/dbraw/zinc/89/70/73/568897073.db2.gz RHSVBJJXCKNUMU-RMKNXTFCSA-N 1 2 431.536 4.342 50 0 IIAALO O=C(CSc1nnc(CCc2[nH]c3ccccc3[nH+]2)n1-c1ccccc1)N1CCCCC1 ZINC000006446863 568907502 /nfs/dbraw/zinc/90/75/02/568907502.db2.gz WVAJINTYIPWVBX-UHFFFAOYSA-N 1 2 446.580 4.033 50 0 IIAALO C[C@H]1S[C@]2(c3ccccc3N(C[NH+]3CCCCC3)C2=O)N(c2ccc(Cl)cc2)C1=O ZINC000016608098 568925449 /nfs/dbraw/zinc/92/54/49/568925449.db2.gz DMYXMGLSAGGQPH-MWTRTKDXSA-N 1 2 441.984 4.451 50 0 IIAALO Cc1[nH+]c(SCc2ccc(C(=O)NCc3ccccc3)cc2)nc(N2CCOCC2)c1C ZINC000036064072 568944858 /nfs/dbraw/zinc/94/48/58/568944858.db2.gz VWAZSWQNFCRZQK-UHFFFAOYSA-N 1 2 448.592 4.152 50 0 IIAALO CCOC(=O)[C@H]1CCC[N@@H+]([C@H](c2ccc(Cl)cc2)C2Sc3nc(CC)nn3C2=O)C1 ZINC000036370439 569088556 /nfs/dbraw/zinc/08/85/56/569088556.db2.gz PQINHNWEILYLBU-WMLDXEAASA-N 1 2 448.976 4.077 50 0 IIAALO CCOC(=O)[C@H]1CCC[N@H+]([C@H](c2ccc(Cl)cc2)C2Sc3nc(CC)nn3C2=O)C1 ZINC000036370439 569088557 /nfs/dbraw/zinc/08/85/57/569088557.db2.gz PQINHNWEILYLBU-WMLDXEAASA-N 1 2 448.976 4.077 50 0 IIAALO COc1ccc(C(=O)N2CCC[C@@]3(C2)Nc2ccccc2NC3=[NH+]C2CCCC2)cc1F ZINC000065259965 569124836 /nfs/dbraw/zinc/12/48/36/569124836.db2.gz OBYAYIXKSMHDLV-VWLOTQADSA-N 1 2 436.531 4.497 50 0 biogenic IIAALO COc1ccc(CNC(=O)N2CCC[C@]3(C2)Nc2ccccc2NC3=[NH+]C(C)(C)C)cc1 ZINC000065260148 569125039 /nfs/dbraw/zinc/12/50/39/569125039.db2.gz QGSXCLKXRBZVMI-RUZDIDTESA-N 1 2 435.572 4.283 50 0 IIAALO CC(C)(C)OC(=O)N1CCC[C@H]1[C@H]1CCCC[N@@H+]1Cc1noc(Cc2ccccc2)n1 ZINC000089662072 569160972 /nfs/dbraw/zinc/16/09/72/569160972.db2.gz YDYYUEBKQAIUBI-UXHICEINSA-N 1 2 426.561 4.414 50 0 IIAALO CC(C)(C)OC(=O)N1CCC[C@H]1[C@H]1CCCC[N@H+]1Cc1noc(Cc2ccccc2)n1 ZINC000089662072 569160973 /nfs/dbraw/zinc/16/09/73/569160973.db2.gz YDYYUEBKQAIUBI-UXHICEINSA-N 1 2 426.561 4.414 50 0 IIAALO CCOc1ccc(C[N@H+](C)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 ZINC000089991116 569170023 /nfs/dbraw/zinc/17/00/23/569170023.db2.gz CMGAUZUELPHAQW-HHHXNRCGSA-N 1 2 443.547 4.165 50 0 IIAALO CCOc1ccc(C[N@@H+](C)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 ZINC000089991116 569170025 /nfs/dbraw/zinc/17/00/25/569170025.db2.gz CMGAUZUELPHAQW-HHHXNRCGSA-N 1 2 443.547 4.165 50 0 IIAALO Cc1cc(N2CCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccccc3F)cc2)[nH+]1 ZINC000017013976 569170736 /nfs/dbraw/zinc/17/07/36/569170736.db2.gz VUBPBTGLMRZMSW-UHFFFAOYSA-N 1 2 427.505 4.069 50 0 IIAALO CC(C)(C)OC(=O)N1CC[C@H](C[N@@H+]2CCO[C@H](c3cccc(Br)c3)C2)C1 ZINC000170637847 569178422 /nfs/dbraw/zinc/17/84/22/569178422.db2.gz ARGICGFFXFBWSL-QAPCUYQASA-N 1 2 425.367 4.079 50 0 IIAALO CC(C)(C)OC(=O)N1CC[C@H](C[N@H+]2CCO[C@H](c3cccc(Br)c3)C2)C1 ZINC000170637847 569178423 /nfs/dbraw/zinc/17/84/23/569178423.db2.gz ARGICGFFXFBWSL-QAPCUYQASA-N 1 2 425.367 4.079 50 0 IIAALO CC(=O)C1(c2ccccc2)CC[NH+](Cc2nc(C(=O)N[C@H](C)c3ccccc3)co2)CC1 ZINC000037600461 569202275 /nfs/dbraw/zinc/20/22/75/569202275.db2.gz POVPWJSEYZECQN-LJQANCHMSA-N 1 2 431.536 4.288 50 0 IIAALO C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](OC(=O)CC[NH+]5CCOCC5)CC[C@@]43C)[C@H]1CCC2=O ZINC000252695302 569211154 /nfs/dbraw/zinc/21/11/54/569211154.db2.gz YABJRYQKQLPLQE-ISKYWQPHSA-N 1 2 429.601 4.152 50 0 biogenic IIAALO COc1cccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(Cl)cc2)c1 ZINC000002444263 569304347 /nfs/dbraw/zinc/30/43/47/569304347.db2.gz SEBWHDHZWNMNQN-UHFFFAOYSA-N 1 2 425.901 4.208 50 0 IIAALO Cc1cc2[nH+]cn(C[C@H](NC(=O)CCc3nc(-c4cccs4)no3)C3CC3)c2cc1C ZINC000079045679 569323154 /nfs/dbraw/zinc/32/31/54/569323154.db2.gz COUPJJUNJNOOHF-SFHVURJKSA-N 1 2 435.553 4.292 50 0 IIAALO CCCc1cc2c(cc1OC(=O)[C@H]([NH3+])Cc1ccccc1)occ(-c1ccccn1)c2=O ZINC000020111151 569334565 /nfs/dbraw/zinc/33/45/65/569334565.db2.gz BIWQAPHXURHPOU-OAQYLSRUSA-N 1 2 428.488 4.283 50 0 biogenic IIAALO Cc1oc(-c2cccs2)nc1CN1CC[NH+](Cc2cc(=O)oc3cc(C)ccc23)CC1 ZINC000020407886 569363767 /nfs/dbraw/zinc/36/37/67/569363767.db2.gz VZUVLKZVOBWZKW-UHFFFAOYSA-N 1 2 435.549 4.444 50 0 IIAALO CCOc1cc(C[NH+]2CCN(C(=O)c3cccnc3)CC2)ccc1OCc1ccccc1 ZINC000095453790 569368239 /nfs/dbraw/zinc/36/82/39/569368239.db2.gz RGYWDVSERCWSOO-UHFFFAOYSA-N 1 2 431.536 4.017 50 0 IIAALO Cc1nc(NC(=O)C2CCN(c3cc(-n4ccc5ccccc54)nc[nH+]3)CC2)sc1C ZINC000096124049 569385396 /nfs/dbraw/zinc/38/53/96/569385396.db2.gz SLNJCYVYXSJLRB-UHFFFAOYSA-N 1 2 432.553 4.349 50 0 IIAALO Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c(Cc2ccccc2F)c(C(C)(C)C)[nH+]1 ZINC000096318065 569393633 /nfs/dbraw/zinc/39/36/33/569393633.db2.gz MQHWIFNVKLFCMQ-UHFFFAOYSA-N 1 2 436.531 4.368 50 0 IIAALO CCOc1ccc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000056945587 569427925 /nfs/dbraw/zinc/42/79/25/569427925.db2.gz IRHZCYJDODLDMD-QHCPKHFHSA-N 1 2 437.515 4.111 50 0 IIAALO O=C(NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 ZINC000056945610 569428023 /nfs/dbraw/zinc/42/80/23/569428023.db2.gz WMBXOIFUZHWEAI-OAQYLSRUSA-N 1 2 427.907 4.365 50 0 IIAALO O=C(NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1 ZINC000056945875 569428186 /nfs/dbraw/zinc/42/81/86/569428186.db2.gz JGDHUVBKXXSEMQ-NRFANRHFSA-N 1 2 427.907 4.365 50 0 IIAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@H](c2ccc(Cl)cc2)C[N@@H+]1C ZINC000057464123 569435475 /nfs/dbraw/zinc/43/54/75/569435475.db2.gz MQDRWEFRQBWUBJ-UWUFEASWSA-N 1 2 447.922 4.119 50 0 IIAALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@H](c2ccc(Cl)cc2)C[N@H+]1C ZINC000057464123 569435476 /nfs/dbraw/zinc/43/54/76/569435476.db2.gz MQDRWEFRQBWUBJ-UWUFEASWSA-N 1 2 447.922 4.119 50 0 IIAALO COc1ccc(Br)cc1C[N@H+](C)CC(=O)Nc1cc(Cl)ccc1OC ZINC000003586297 569454524 /nfs/dbraw/zinc/45/45/24/569454524.db2.gz PZSDXQOELYKXGP-UHFFFAOYSA-N 1 2 427.726 4.190 50 0 IIAALO COc1ccc(Br)cc1C[N@@H+](C)CC(=O)Nc1cc(Cl)ccc1OC ZINC000003586297 569454525 /nfs/dbraw/zinc/45/45/25/569454525.db2.gz PZSDXQOELYKXGP-UHFFFAOYSA-N 1 2 427.726 4.190 50 0 IIAALO CC[C@H](C)c1ccc(S(=O)(=O)N[C@@H](c2[nH+]ccn2C)c2cc(OC)cc(OC)c2)cc1 ZINC000008720154 569471471 /nfs/dbraw/zinc/47/14/71/569471471.db2.gz XODZHKJFZUNAMA-KSFYIVLOSA-N 1 2 443.569 4.019 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1ccccc1F ZINC000040050819 569484293 /nfs/dbraw/zinc/48/42/93/569484293.db2.gz AKWXIYIXPPFPAT-QFIPXVFZSA-N 1 2 428.467 4.331 50 0 IIAALO COC(=O)c1cc(CN(C)C(=O)c2ccccc2OCc2cn3cc(C)ccc3[nH+]2)oc1C ZINC000040108645 569488543 /nfs/dbraw/zinc/48/85/43/569488543.db2.gz KKRPBIUDXUXKEQ-UHFFFAOYSA-N 1 2 447.491 4.182 50 0 IIAALO CCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)[nH+]c(CCn2nc(C)cc2C)n3C)cc1 ZINC000009059519 569499312 /nfs/dbraw/zinc/49/93/12/569499312.db2.gz LGUYOUQEJZRFAL-UHFFFAOYSA-N 1 2 444.539 4.230 50 0 IIAALO CCOc1ccc(NC(=O)c2ccccc2NC(=O)C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000009119324 569503509 /nfs/dbraw/zinc/50/35/09/569503509.db2.gz ZDTVUGNIEIVDOI-UHFFFAOYSA-N 1 2 429.520 4.334 50 0 IIAALO CCOc1ccc(NC(=O)c2ccccc2NC(=O)C[N@H+]2CCc3ccccc3C2)cc1 ZINC000009119324 569503510 /nfs/dbraw/zinc/50/35/10/569503510.db2.gz ZDTVUGNIEIVDOI-UHFFFAOYSA-N 1 2 429.520 4.334 50 0 IIAALO C[N@H+](CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)Cc1cnn(Cc2ccccc2)c1 ZINC000009385908 569528470 /nfs/dbraw/zinc/52/84/70/569528470.db2.gz CIQRTDIGWLTXEM-UHFFFAOYSA-N 1 2 446.551 4.434 50 0 IIAALO C[N@@H+](CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)Cc1cnn(Cc2ccccc2)c1 ZINC000009385908 569528471 /nfs/dbraw/zinc/52/84/71/569528471.db2.gz CIQRTDIGWLTXEM-UHFFFAOYSA-N 1 2 446.551 4.434 50 0 IIAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)n1 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IIAALO Cc1ccc(CS(=O)(=O)NC[C@@H](c2ccsc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000022767564 524638384 /nfs/dbraw/zinc/63/83/84/524638384.db2.gz ZRSOVJXWXPBVKY-QHCPKHFHSA-N 1 2 426.607 4.276 50 0 IIAALO Cc1ccc(CS(=O)(=O)NC[C@@H](c2ccsc2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000022767564 524638390 /nfs/dbraw/zinc/63/83/90/524638390.db2.gz ZRSOVJXWXPBVKY-QHCPKHFHSA-N 1 2 426.607 4.276 50 0 IIAALO Cc1ccccc1NC(=O)[C@H](C)Sc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1 ZINC000012850289 525261386 /nfs/dbraw/zinc/26/13/86/525261386.db2.gz UMGPSBDKUMUCIV-IBGZPJMESA-N 1 2 435.597 4.350 50 0 IIAALO COc1ccc2cc([C@H]3Nc4ccccc4C(=O)N3CCC[NH+]3CCOCC3)ccc2c1 ZINC000012744177 525640159 /nfs/dbraw/zinc/64/01/59/525640159.db2.gz SSKNTROMWJFZMQ-VWLOTQADSA-N 1 2 431.536 4.137 50 0 IIAALO Cc1ccc(-c2nc(C[N@@H+]3CCC[C@H](C(=O)Nc4cc(Cl)ccc4O)C3)no2)cc1 ZINC000021724710 525812761 /nfs/dbraw/zinc/81/27/61/525812761.db2.gz CAYRHFSKRISEPY-INIZCTEOSA-N 1 2 426.904 4.255 50 0 IIAALO Cc1ccc(-c2nc(C[N@H+]3CCC[C@H](C(=O)Nc4cc(Cl)ccc4O)C3)no2)cc1 ZINC000021724710 525812768 /nfs/dbraw/zinc/81/27/68/525812768.db2.gz CAYRHFSKRISEPY-INIZCTEOSA-N 1 2 426.904 4.255 50 0 IIAALO Cc1ccc2[nH]c(CCc3ccc(NC(=O)CN4C(=O)COc5ccccc54)cc3)[nH+]c2c1 ZINC000021882990 526098926 /nfs/dbraw/zinc/09/89/26/526098926.db2.gz AOLRPRUFRCLRQG-UHFFFAOYSA-N 1 2 440.503 4.021 50 0 IIAALO Cc1ccc2[nH+]c(CCc3ccc(NC(=O)CN4C(=O)COc5ccccc54)cc3)[nH]c2c1 ZINC000021882990 526098937 /nfs/dbraw/zinc/09/89/37/526098937.db2.gz AOLRPRUFRCLRQG-UHFFFAOYSA-N 1 2 440.503 4.021 50 0 IIAALO Fc1ccccc1N1CCN(c2ncc3c(n2)CC[N@@H+](Cc2cccc(Cl)c2)C3)CC1 ZINC000021040104 526413991 /nfs/dbraw/zinc/41/39/91/526413991.db2.gz KJKDJKWVBWUJBS-UHFFFAOYSA-N 1 2 437.950 4.154 50 0 IIAALO Fc1ccccc1N1CCN(c2ncc3c(n2)CC[N@H+](Cc2cccc(Cl)c2)C3)CC1 ZINC000021040104 526413995 /nfs/dbraw/zinc/41/39/95/526413995.db2.gz KJKDJKWVBWUJBS-UHFFFAOYSA-N 1 2 437.950 4.154 50 0 IIAALO Cc1nc(-c2cc(C(=O)N[C@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)n(C)c2)cs1 ZINC000012506314 526560972 /nfs/dbraw/zinc/56/09/72/526560972.db2.gz CITFEESEIMVEMH-IBGZPJMESA-N 1 2 425.945 4.363 50 0 IIAALO O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000024752660 526643895 /nfs/dbraw/zinc/64/38/95/526643895.db2.gz UZSYDGZPOUGISQ-QPJJXVBHSA-N 1 2 436.943 4.180 50 0 IIAALO Cc1nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c(Cc2ccccc2Cl)c(C)[nH+]1 ZINC000035887956 526729688 /nfs/dbraw/zinc/72/96/88/526729688.db2.gz GNCNTIYXUQNPIG-UHFFFAOYSA-N 1 2 438.934 4.439 50 0 IIAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1ccccc1C(=O)c1ccc(Cl)cc1 ZINC000012740132 526745084 /nfs/dbraw/zinc/74/50/84/526745084.db2.gz QOALGPSVEPDIRR-UHFFFAOYSA-N 1 2 448.950 4.333 50 0 IIAALO O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1cc2c(cc1Cl)OCO2 ZINC000012921383 526754044 /nfs/dbraw/zinc/75/40/44/526754044.db2.gz QUCUPSASGAIQPB-QGZVFWFLSA-N 1 2 430.888 4.006 50 0 IIAALO O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1cc2c(cc1Cl)OCO2 ZINC000012921383 526754052 /nfs/dbraw/zinc/75/40/52/526754052.db2.gz QUCUPSASGAIQPB-QGZVFWFLSA-N 1 2 430.888 4.006 50 0 IIAALO Cc1sc2nc(C[NH+]3CCCC3)nc(Sc3nnnn3-c3cccc(F)c3)c2c1C ZINC000012601333 526891054 /nfs/dbraw/zinc/89/10/54/526891054.db2.gz SPRMNSVDELZLRH-UHFFFAOYSA-N 1 2 441.561 4.170 50 0 IIAALO Cc1[nH]c2ccc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)cc2[nH+]1 ZINC000012602117 527145646 /nfs/dbraw/zinc/14/56/46/527145646.db2.gz ASYMTADUJFOLDP-HSZRJFAPSA-N 1 2 428.492 4.348 50 0 IIAALO O=S(=O)(NC[C@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1)c1cccc(Cl)c1 ZINC000022767438 527226954 /nfs/dbraw/zinc/22/69/54/527226954.db2.gz BEJGLOBKXMVTHB-OAQYLSRUSA-N 1 2 432.998 4.479 50 0 IIAALO O=S(=O)(NC[C@H](c1ccsc1)[N@H+]1CCc2ccccc2C1)c1cccc(Cl)c1 ZINC000022767438 527226955 /nfs/dbraw/zinc/22/69/55/527226955.db2.gz BEJGLOBKXMVTHB-OAQYLSRUSA-N 1 2 432.998 4.479 50 0 IIAALO O=S(=O)(NC[C@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1)c1ccccc1Cl ZINC000020954638 527226986 /nfs/dbraw/zinc/22/69/86/527226986.db2.gz PIWMTQDPWAPVNY-HXUWFJFHSA-N 1 2 432.998 4.479 50 0 IIAALO O=S(=O)(NC[C@H](c1ccsc1)[N@H+]1CCc2ccccc2C1)c1ccccc1Cl ZINC000020954638 527226990 /nfs/dbraw/zinc/22/69/90/527226990.db2.gz PIWMTQDPWAPVNY-HXUWFJFHSA-N 1 2 432.998 4.479 50 0 IIAALO O=S(=O)(c1ccc(Br)c2ccccc21)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022033014 527269605 /nfs/dbraw/zinc/26/96/05/527269605.db2.gz YLILHWBEQARSDS-UHFFFAOYSA-N 1 2 445.382 4.109 50 0 IIAALO Cn1cc[nH+]c1[C@H](NC(=O)c1nn(-c2ccccc2)c2c1CCC2)c1ccc(Cl)cc1 ZINC000022192938 527464721 /nfs/dbraw/zinc/46/47/21/527464721.db2.gz WNRQJEPUWKBYIC-OAQYLSRUSA-N 1 2 431.927 4.267 50 0 IIAALO Cc1nnc(SCC(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)n1-c1cc(C)ccc1C ZINC000009596688 555592897 /nfs/dbraw/zinc/59/28/97/555592897.db2.gz AVTSGGSDJHOFSG-GOSISDBHSA-N 1 2 446.580 4.348 50 0 IIAALO O=C(Nc1ccc(N2CC[NH+](Cc3ccc(F)cc3F)CC2)nc1)c1ccc(F)cc1F ZINC000034667845 555792127 /nfs/dbraw/zinc/79/21/27/555792127.db2.gz BXGUPIWKGDVDLN-UHFFFAOYSA-N 1 2 444.432 4.213 50 0 IIAALO CC(=O)C1(c2ccccc2)CC[NH+](Cc2nc(C(=O)NC3CCCCC3)cs2)CC1 ZINC000034685485 555821031 /nfs/dbraw/zinc/82/10/31/555821031.db2.gz BALGPFGXIXSSHP-UHFFFAOYSA-N 1 2 425.598 4.328 50 0 IIAALO Cc1ccc(NC(=O)N2CCc3[nH+]c(N4CCCC4)nc(N4CCC(C)CC4)c3C2)cc1 ZINC000034756554 555901696 /nfs/dbraw/zinc/90/16/96/555901696.db2.gz CKKORKXBEJBPMK-UHFFFAOYSA-N 1 2 434.588 4.212 50 0 IIAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000013810777 556312291 /nfs/dbraw/zinc/31/22/91/556312291.db2.gz WFQRJRRHQJBZPQ-GPJHCHHRSA-N 1 2 444.918 4.328 50 0 IIAALO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@@H]2CCC[N@H+]21 ZINC000013810777 556312292 /nfs/dbraw/zinc/31/22/92/556312292.db2.gz WFQRJRRHQJBZPQ-GPJHCHHRSA-N 1 2 444.918 4.328 50 0 IIAALO Cn1cc[nH+]c1[C@H](NC(=O)CCc1nc(-c2cccs2)no1)c1ccc(Cl)cc1 ZINC000032772783 556335657 /nfs/dbraw/zinc/33/56/57/556335657.db2.gz HJXICFRBKAYGSG-GOSISDBHSA-N 1 2 427.917 4.023 50 0 IIAALO COc1cc(C[N@@H+]2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)cc2c1OCO2 ZINC000011881550 556373164 /nfs/dbraw/zinc/37/31/64/556373164.db2.gz VWJXJADSMVBJGB-JOCHJYFZSA-N 1 2 433.504 4.095 50 0 IIAALO COc1cc(C[N@H+]2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)cc2c1OCO2 ZINC000011881550 556373168 /nfs/dbraw/zinc/37/31/68/556373168.db2.gz VWJXJADSMVBJGB-JOCHJYFZSA-N 1 2 433.504 4.095 50 0 IIAALO O=C(c1cnn2cccnc12)N1CC[NH+](Cc2ccc(-c3cccc(Cl)c3)s2)CC1 ZINC000032809437 556394175 /nfs/dbraw/zinc/39/41/75/556394175.db2.gz STZMLSGFDPZQIP-UHFFFAOYSA-N 1 2 437.956 4.069 50 0 IIAALO CCc1ccccc1Nc1nc(N)nc(C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n1 ZINC000013016098 556437965 /nfs/dbraw/zinc/43/79/65/556437965.db2.gz VTJLHGAWLUODDQ-HXUWFJFHSA-N 1 2 446.555 4.258 50 0 IIAALO CCc1ccccc1Nc1nc(N)nc(C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n1 ZINC000013016098 556437968 /nfs/dbraw/zinc/43/79/68/556437968.db2.gz VTJLHGAWLUODDQ-HXUWFJFHSA-N 1 2 446.555 4.258 50 0 IIAALO CCC1CCC2(CC1)NC(=O)N(C[N@@H+]1CCC[C@@H](c3nc4ccccc4s3)C1)C2=O ZINC000013062141 556450833 /nfs/dbraw/zinc/45/08/33/556450833.db2.gz RTZSRYNIOYNTCG-WCCYLALTSA-N 1 2 426.586 4.324 50 0 IIAALO CCC1CCC2(CC1)NC(=O)N(C[N@H+]1CCC[C@@H](c3nc4ccccc4s3)C1)C2=O ZINC000013062141 556450837 /nfs/dbraw/zinc/45/08/37/556450837.db2.gz RTZSRYNIOYNTCG-WCCYLALTSA-N 1 2 426.586 4.324 50 0 IIAALO COc1ccc(C(=O)NC2CC2)c(OC2CC[NH+](Cc3nc(C(C)C)cs3)CC2)c1 ZINC000014972606 556467499 /nfs/dbraw/zinc/46/74/99/556467499.db2.gz SMPAZPJBQLPOQD-UHFFFAOYSA-N 1 2 429.586 4.211 50 0 IIAALO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2CC(=O)Nc2cc(C)nn2-c2ccc(C)cc2)c1 ZINC000013128144 556477453 /nfs/dbraw/zinc/47/74/53/556477453.db2.gz OXTNYWQLWRMMOX-QFIPXVFZSA-N 1 2 434.540 4.282 50 0 IIAALO COc1ccc(OC)c([C@@H]2CCC[N@H+]2CC(=O)Nc2cc(C)nn2-c2ccc(C)cc2)c1 ZINC000013128144 556477455 /nfs/dbraw/zinc/47/74/55/556477455.db2.gz OXTNYWQLWRMMOX-QFIPXVFZSA-N 1 2 434.540 4.282 50 0 IIAALO COc1ccccc1NC(=O)c1c(NC(=O)C[NH+]2CCCC2)sc2c1CC[C@H](C)C2 ZINC000004554404 556503230 /nfs/dbraw/zinc/50/32/30/556503230.db2.gz MJFNGYLTTIRYDY-HNNXBMFYSA-N 1 2 427.570 4.168 50 0 IIAALO O=C(Cc1csc(-c2ccc(Cl)cc2)n1)NC[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000030937069 556515294 /nfs/dbraw/zinc/51/52/94/556515294.db2.gz CINRNKMRHWZIQZ-SFHVURJKSA-N 1 2 448.013 4.257 50 0 IIAALO Cc1cc(OC[C@@H](O)C[NH+]2CCN(C(=O)c3cccs3)CC2)c(C(C)C)cc1Cl ZINC000032721125 556528771 /nfs/dbraw/zinc/52/87/71/556528771.db2.gz BIIZBFXASMUDAH-KRWDZBQOSA-N 1 2 437.005 4.031 50 0 IIAALO Fc1ccc(Oc2nc(N3CCOCC3)nc3c2C[N@H+](Cc2ccsc2)CC3)c(F)c1 ZINC000034755863 556582057 /nfs/dbraw/zinc/58/20/57/556582057.db2.gz OPZJDUXFVYKSEF-UHFFFAOYSA-N 1 2 444.507 4.004 50 0 IIAALO Fc1ccc(Oc2nc(N3CCOCC3)nc3c2C[N@@H+](Cc2ccsc2)CC3)c(F)c1 ZINC000034755863 556582059 /nfs/dbraw/zinc/58/20/59/556582059.db2.gz OPZJDUXFVYKSEF-UHFFFAOYSA-N 1 2 444.507 4.004 50 0 IIAALO CC(=O)C1(c2ccccc2)CC[NH+](Cc2nc(C(=O)N[C@@H](C)c3ccccc3)co2)CC1 ZINC000037600460 556645865 /nfs/dbraw/zinc/64/58/65/556645865.db2.gz POVPWJSEYZECQN-IBGZPJMESA-N 1 2 431.536 4.288 50 0 IIAALO CCn1ncc2c1nc(-c1ccccc1)cc2C(=O)Nc1ccccc1C[NH+]1CCOCC1 ZINC000058022978 556754598 /nfs/dbraw/zinc/75/45/98/556754598.db2.gz XEDYMLXFRTZQMZ-UHFFFAOYSA-N 1 2 441.535 4.203 50 0 IIAALO COc1cc(OCc2ccccc2)ccc1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019835017 556927935 /nfs/dbraw/zinc/92/79/35/556927935.db2.gz LGPZWJSRPXULTL-UHFFFAOYSA-N 1 2 446.547 4.321 50 0 IIAALO COc1cc(OCc2ccccc2)ccc1C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000019835017 556927937 /nfs/dbraw/zinc/92/79/37/556927937.db2.gz LGPZWJSRPXULTL-UHFFFAOYSA-N 1 2 446.547 4.321 50 0 IIAALO Cc1nc(N2CC[NH+](Cc3ccccc3)CC2)nc2c1C(=O)C[C@H](c1ccccc1F)C2 ZINC000019899772 556941735 /nfs/dbraw/zinc/94/17/35/556941735.db2.gz LJFJKDHSCIZOCA-HXUWFJFHSA-N 1 2 430.527 4.159 50 0 IIAALO Cc1ccc([C@H](C)NC(=O)C[N@@H+]2CCc3ccccc3[C@H]2C(=O)N2CCC(C)CC2)c(C)c1 ZINC000033312894 557097655 /nfs/dbraw/zinc/09/76/55/557097655.db2.gz VWKUODNEDFVZNT-CUNXSJBXSA-N 1 2 447.623 4.339 50 0 IIAALO Cc1ccc([C@H](C)NC(=O)C[N@H+]2CCc3ccccc3[C@H]2C(=O)N2CCC(C)CC2)c(C)c1 ZINC000033312894 557097657 /nfs/dbraw/zinc/09/76/57/557097657.db2.gz VWKUODNEDFVZNT-CUNXSJBXSA-N 1 2 447.623 4.339 50 0 IIAALO O=C(NC1CC1)[C@@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1)c1ccccc1 ZINC000017718323 557111189 /nfs/dbraw/zinc/11/11/89/557111189.db2.gz QBOOZIXPBSANDE-QHCPKHFHSA-N 1 2 447.608 4.365 50 0 IIAALO CCc1oc2ccccc2c1C[N@H+](C)CN1C(=O)N[C@@](C)(c2ccc3c(c2)CCC3)C1=O ZINC000023907904 557124413 /nfs/dbraw/zinc/12/44/13/557124413.db2.gz DVRQZJSUOKSYNP-SANMLTNESA-N 1 2 431.536 4.340 50 0 IIAALO CCc1oc2ccccc2c1C[N@@H+](C)CN1C(=O)N[C@@](C)(c2ccc3c(c2)CCC3)C1=O ZINC000023907904 557124414 /nfs/dbraw/zinc/12/44/14/557124414.db2.gz DVRQZJSUOKSYNP-SANMLTNESA-N 1 2 431.536 4.340 50 0 IIAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1 ZINC000023935352 557126257 /nfs/dbraw/zinc/12/62/57/557126257.db2.gz DJHLYKMUPZNKKE-QFIPXVFZSA-N 1 2 449.576 4.112 50 0 IIAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3ccc(C4SCCS4)cc3)CC2)cc1 ZINC000018112101 557237934 /nfs/dbraw/zinc/23/79/34/557237934.db2.gz YRCPCRRAJZNOPB-UHFFFAOYSA-N 1 2 444.622 4.011 50 0 IIAALO CC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000026907132 557250955 /nfs/dbraw/zinc/25/09/55/557250955.db2.gz IRFGYOQMQZJKTO-IYWMVGAKSA-N 1 2 427.287 4.098 50 0 IIAALO CC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000026907132 557250958 /nfs/dbraw/zinc/25/09/58/557250958.db2.gz IRFGYOQMQZJKTO-IYWMVGAKSA-N 1 2 427.287 4.098 50 0 IIAALO Cc1nn(-c2ccc(F)cc2F)c(C)c1CC(=O)NCc1ccc2c(c1)[nH+]c(C1CC1)n2C ZINC000242287985 557847481 /nfs/dbraw/zinc/84/74/81/557847481.db2.gz YKAPUIGOEGLUEW-UHFFFAOYSA-N 1 2 449.505 4.390 50 0 IIAALO O=C1C[C@@H]([NH+]2CCN(c3cccc(Cl)c3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000015188400 568732161 /nfs/dbraw/zinc/73/21/61/568732161.db2.gz HVXGNFBPDARIHB-GOSISDBHSA-N 1 2 438.742 4.101 50 0 IIAALO NC(=O)C1(Nc2ccccc2Cl)CC[NH+](Cc2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000263639834 568737404 /nfs/dbraw/zinc/73/74/04/568737404.db2.gz KZSLQPVQRRGWMB-UHFFFAOYSA-N 1 2 447.288 4.339 50 0 IIAALO C[N@@H+](Cc1ccccc1)CN1c2ccccc2[C@]2(SCC(=O)N2c2ccccc2)C1=O ZINC000016188617 568872474 /nfs/dbraw/zinc/87/24/74/568872474.db2.gz MRYFMPZFIAGLJL-VWLOTQADSA-N 1 2 429.545 4.056 50 0 IIAALO C[N@H+](Cc1ccccc1)CN1c2ccccc2[C@]2(SCC(=O)N2c2ccccc2)C1=O ZINC000016188617 568872476 /nfs/dbraw/zinc/87/24/76/568872476.db2.gz MRYFMPZFIAGLJL-VWLOTQADSA-N 1 2 429.545 4.056 50 0 IIAALO Cc1ccc(N2C(=O)CS[C@@]23c2ccccc2N(C[NH+]2CCC(C)CC2)C3=O)cc1C ZINC000016312308 568876603 /nfs/dbraw/zinc/87/66/03/568876603.db2.gz ZTOVORCXICSIMZ-RUZDIDTESA-N 1 2 435.593 4.272 50 0 IIAALO O=S(=O)(c1ccc(F)c(Cl)c1)N1CCC(Cn2cc[nH+]c2-c2ccccc2)CC1 ZINC000090560568 568887795 /nfs/dbraw/zinc/88/77/95/568887795.db2.gz NQNANNGJGCRTHB-UHFFFAOYSA-N 1 2 433.936 4.444 50 0 IIAALO c1ccc(Cn2c(C[NH+]3CCCCC3)nnc2SC[C@H]2CN=C(c3ccccc3)O2)cc1 ZINC000013022278 568902286 /nfs/dbraw/zinc/90/22/86/568902286.db2.gz UMADZWOUSLEIKY-JOCHJYFZSA-N 1 2 447.608 4.250 50 0 IIAALO COc1ccc(C2=NN(C(=O)C[N@@H+]3CCC[C@@H](C(F)(F)F)C3)[C@H](c3ccco3)C2)cc1 ZINC000248184109 568919072 /nfs/dbraw/zinc/91/90/72/568919072.db2.gz GKMAPZZLSYXNRP-APWZRJJASA-N 1 2 435.446 4.240 50 0 IIAALO COc1ccc(C2=NN(C(=O)C[N@H+]3CCC[C@@H](C(F)(F)F)C3)[C@H](c3ccco3)C2)cc1 ZINC000248184109 568919074 /nfs/dbraw/zinc/91/90/74/568919074.db2.gz GKMAPZZLSYXNRP-APWZRJJASA-N 1 2 435.446 4.240 50 0 IIAALO COc1cc2c(cc1NC(=O)[C@@H](C)[NH+]1CCN(c3ccccc3O)CC1)oc1ccccc12 ZINC000089518887 568928942 /nfs/dbraw/zinc/92/89/42/568928942.db2.gz SFHFJAQQFABYTB-QGZVFWFLSA-N 1 2 445.519 4.449 50 0 IIAALO CCCN1c2ccc(Br)cc2[C@]2([NH2+]CCc3c4cc(OC)ccc4[nH]c32)C1=O ZINC000020064241 568930748 /nfs/dbraw/zinc/93/07/48/568930748.db2.gz ZYWWGESKJBBAGN-JOCHJYFZSA-N 1 2 440.341 4.085 50 0 biogenic IIAALO CC[C@H](C)CNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000036254181 568984713 /nfs/dbraw/zinc/98/47/13/568984713.db2.gz PLUFDMNIROIYNU-RDPSFJRHSA-N 1 2 441.660 4.463 50 0 IIAALO O=C(Nc1ccc(F)cc1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036311159 568996933 /nfs/dbraw/zinc/99/69/33/568996933.db2.gz DHGUPIUUEVYGRF-JOCHJYFZSA-N 1 2 443.950 4.434 50 0 IIAALO Cc1ccc(C)c(N2CC[NH+](Cc3nc(-c4ccc(N5CCCCCC5)nc4)no3)CC2)c1 ZINC000065216254 569117073 /nfs/dbraw/zinc/11/70/73/569117073.db2.gz SSHHXYKDMTTZGS-UHFFFAOYSA-N 1 2 446.599 4.451 50 0 IIAALO CC(C)(C)[NH+]=C1Nc2ccccc2N[C@]12CCCN(C(=O)COc1ccc(F)c(F)c1)C2 ZINC000065260135 569124926 /nfs/dbraw/zinc/12/49/26/569124926.db2.gz UKHPKJPXRWMMEM-DEOSSOPVSA-N 1 2 442.510 4.249 50 0 IIAALO Cc1nc(-n2ccnc2)cc(Nc2ccc(NC(=O)c3ccc(Br)o3)cc2)[nH+]1 ZINC000036705830 569134465 /nfs/dbraw/zinc/13/44/65/569134465.db2.gz MSCHGDOXMRJJBL-UHFFFAOYSA-N 1 2 439.273 4.322 50 0 IIAALO Cc1nc(-n2ccnc2)cc(Nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)[nH+]1 ZINC000036705832 569134479 /nfs/dbraw/zinc/13/44/79/569134479.db2.gz NCSAOBJQSWTPGX-UHFFFAOYSA-N 1 2 434.887 4.385 50 0 IIAALO CC[C@H](c1nnc(SCC(=O)NC2CCCCCC2)n1Cc1ccccc1)[NH+](C)C ZINC000007167741 569137658 /nfs/dbraw/zinc/13/76/58/569137658.db2.gz IQFAERSVVWPODI-HXUWFJFHSA-N 1 2 429.634 4.270 50 0 IIAALO Cc1nc(N2CCC(NC(=O)CCC(=O)c3ccc(Cl)cc3)CC2)c2c([nH+]1)CCCC2 ZINC000238957916 569138098 /nfs/dbraw/zinc/13/80/98/569138098.db2.gz YDTHRRKPXTWPBD-UHFFFAOYSA-N 1 2 440.975 4.065 50 0 IIAALO O=C(N[C@H]1CC[C@@H](C(=O)Nc2nc(C[NH+]3CCCCC3)cs2)C1)OCc1ccccc1 ZINC000170595335 569141598 /nfs/dbraw/zinc/14/15/98/569141598.db2.gz YJDYHHQKPXCARW-MOPGFXCFSA-N 1 2 442.585 4.163 50 0 IIAALO COc1cc(NC(=O)C[N@H+](C)[C@@]2(c3ccccc3)CCCCC2=O)c(OC)cc1Cl ZINC000170607265 569144164 /nfs/dbraw/zinc/14/41/64/569144164.db2.gz GRPFWEOGBASDEX-HSZRJFAPSA-N 1 2 430.932 4.266 50 0 IIAALO COc1cc(NC(=O)C[N@@H+](C)[C@@]2(c3ccccc3)CCCCC2=O)c(OC)cc1Cl ZINC000170607265 569144166 /nfs/dbraw/zinc/14/41/66/569144166.db2.gz GRPFWEOGBASDEX-HSZRJFAPSA-N 1 2 430.932 4.266 50 0 IIAALO CCCCn1c(SCc2nnc(-c3ccc(OC)cc3)o2)nnc1[C@H](CC)[NH+](C)C ZINC000089955425 569168809 /nfs/dbraw/zinc/16/88/09/569168809.db2.gz JEDOJNOFJBIGQM-KRWDZBQOSA-N 1 2 430.578 4.442 50 0 IIAALO CC(C)(C)c1ccc(Cn2c(C(=O)NCC[NH+]3CCOCC3)cc3sccc32)cc1 ZINC000037526048 569199073 /nfs/dbraw/zinc/19/90/73/569199073.db2.gz YZXPQEDYHFQJNR-UHFFFAOYSA-N 1 2 425.598 4.111 50 0 IIAALO C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CC[NH+]1CCOCC1 ZINC000253531186 569283928 /nfs/dbraw/zinc/28/39/28/569283928.db2.gz SOVVOZGIBCKCDI-FYQHCMNTSA-N 1 2 431.617 4.232 50 0 biogenic IIAALO CCc1[nH+]c2ccccc2n1C1CCN(C(=O)c2nnn(-c3ccc(C)cc3)c2C)CC1 ZINC000095459092 569369330 /nfs/dbraw/zinc/36/93/30/569369330.db2.gz AYKXKJWHZLRIMR-UHFFFAOYSA-N 1 2 428.540 4.274 50 0 IIAALO Cc1ccc(OC2CC[NH+](Cc3nc(-c4ccc(Br)s4)no3)CC2)nc1 ZINC000095462519 569370117 /nfs/dbraw/zinc/37/01/17/569370117.db2.gz RIBWXCUHPFCYER-UHFFFAOYSA-N 1 2 435.347 4.307 50 0 IIAALO Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCc2cccc(-c3[nH]cc[nH+]3)c2)cc1 ZINC000095464767 569370561 /nfs/dbraw/zinc/37/05/61/569370561.db2.gz GXXXACRGINCWJV-UHFFFAOYSA-N 1 2 446.532 4.116 50 0 IIAALO O=C(NCCc1ccc(F)cc1)[C@H]1CCCN(c2cc(-n3ccc4ccccc43)nc[nH+]2)C1 ZINC000096124066 569385361 /nfs/dbraw/zinc/38/53/61/569385361.db2.gz RSMABZOXZLEWGG-NRFANRHFSA-N 1 2 443.526 4.135 50 0 IIAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(C)=O)CC2)c1Cc1cccc(C(F)(F)F)c1 ZINC000096317033 569393093 /nfs/dbraw/zinc/39/30/93/569393093.db2.gz GYYVKXHFDOJBFP-UHFFFAOYSA-N 1 2 434.506 4.441 50 0 IIAALO CCNC(=O)N1CCN(c2nc(C(C)C)[nH+]c(CC)c2Cc2c(F)cccc2Cl)CC1 ZINC000096317534 569393514 /nfs/dbraw/zinc/39/35/14/569393514.db2.gz PPKDCPOSCXPHDN-UHFFFAOYSA-N 1 2 447.986 4.397 50 0 IIAALO Cc1nc(N2CCN(C(=O)NC(C)(C)C)CC2)c(Cc2ccc(F)cc2)c(C(C)C)[nH+]1 ZINC000096317690 569393617 /nfs/dbraw/zinc/39/36/17/569393617.db2.gz RAWSZVOEDRESOG-UHFFFAOYSA-N 1 2 427.568 4.268 50 0 IIAALO CCc1c(NCCCn2cc[nH+]c2)c(=O)n(-c2nc3ccccc3s2)nc1C(F)(F)F ZINC000096562363 569401138 /nfs/dbraw/zinc/40/11/38/569401138.db2.gz LBZNFALLZDFIFF-UHFFFAOYSA-N 1 2 448.474 4.122 50 0 IIAALO O=c1cc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)occ1OCc1ccc(F)cc1 ZINC000056949958 569428500 /nfs/dbraw/zinc/42/85/00/569428500.db2.gz TWUDUSNFDGGUDS-UHFFFAOYSA-N 1 2 428.891 4.334 50 0 IIAALO O=c1cc(C[NH+]2CCN(c3ccc(F)cc3)CC2)occ1OCc1cccc(Cl)c1 ZINC000056949983 569428517 /nfs/dbraw/zinc/42/85/17/569428517.db2.gz VXKKKKRONPUNQH-UHFFFAOYSA-N 1 2 428.891 4.334 50 0 IIAALO C[N@H+](CC(=O)N1c2ccccc2NC(=O)C12CCCC2)Cc1ccc(C(F)(F)F)cc1 ZINC000057373609 569432629 /nfs/dbraw/zinc/43/26/29/569432629.db2.gz GYBKDGZNFOEYRZ-UHFFFAOYSA-N 1 2 431.458 4.435 50 0 IIAALO C[N@@H+](CC(=O)N1c2ccccc2NC(=O)C12CCCC2)Cc1ccc(C(F)(F)F)cc1 ZINC000057373609 569432631 /nfs/dbraw/zinc/43/26/31/569432631.db2.gz GYBKDGZNFOEYRZ-UHFFFAOYSA-N 1 2 431.458 4.435 50 0 IIAALO CC[N@H+](CCCNC(=O)[C@@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1)c1cccc(C)c1 ZINC000003007767 569435194 /nfs/dbraw/zinc/43/51/94/569435194.db2.gz OSAVXYOVFSPBJY-QGZVFWFLSA-N 1 2 431.939 4.173 50 0 IIAALO CC[N@@H+](CCCNC(=O)[C@@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1)c1cccc(C)c1 ZINC000003007767 569435195 /nfs/dbraw/zinc/43/51/95/569435195.db2.gz OSAVXYOVFSPBJY-QGZVFWFLSA-N 1 2 431.939 4.173 50 0 IIAALO COc1ccccc1N1CC[NH+]([C@H](C)C(=O)NC(c2ccccc2)c2ccccc2)CC1 ZINC000057617285 569440329 /nfs/dbraw/zinc/44/03/29/569440329.db2.gz NMUIFXFIOQCHLU-OAQYLSRUSA-N 1 2 429.564 4.112 50 0 IIAALO O=C(c1ccc2n[nH]nc2c1)N1CC[NH+](Cc2ccc(-c3cccc(Cl)c3)s2)CC1 ZINC000030180901 569440957 /nfs/dbraw/zinc/44/09/57/569440957.db2.gz JTJVTLZRYMLJOR-UHFFFAOYSA-N 1 2 437.956 4.298 50 0 IIAALO Cc1cc(C)n2ncc(C(=O)N3CC[NH+](Cc4ccc(-c5cccc(F)c5)s4)CC3)c2n1 ZINC000030181075 569440986 /nfs/dbraw/zinc/44/09/86/569440986.db2.gz IVDZIOHXZGNVRQ-UHFFFAOYSA-N 1 2 449.555 4.172 50 0 IIAALO Cc1ccc([C@]2(c3ccccc3)NC(=O)N(C[N@@H+]3CCC[C@H](C(F)(F)F)C3)C2=O)cc1C ZINC000058166141 569449397 /nfs/dbraw/zinc/44/93/97/569449397.db2.gz AKBHKLSVSJASLF-REWPJTCUSA-N 1 2 445.485 4.331 50 0 IIAALO Cc1ccc([C@]2(c3ccccc3)NC(=O)N(C[N@H+]3CCC[C@H](C(F)(F)F)C3)C2=O)cc1C ZINC000058166141 569449398 /nfs/dbraw/zinc/44/93/98/569449398.db2.gz AKBHKLSVSJASLF-REWPJTCUSA-N 1 2 445.485 4.331 50 0 IIAALO Cc1ccc(NC(=O)CSc2nnc(C[NH+]3CCCCC3)n2-c2ccc(F)cc2)cc1 ZINC000008719411 569471460 /nfs/dbraw/zinc/47/14/60/569471460.db2.gz AVFSVBZPOPREDP-UHFFFAOYSA-N 1 2 439.560 4.432 50 0 IIAALO O=S1(=O)C[C@@H]2[NH+]=C(SCc3ccc(Cl)cc3)N(Cc3ccccc3Cl)[C@@H]2C1 ZINC000008991364 569495256 /nfs/dbraw/zinc/49/52/56/569495256.db2.gz AZNGDFUXTOVOKD-ZWKOTPCHSA-N 1 2 441.405 4.264 50 0 IIAALO CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1cn3ccccc3[nH+]1)n2CC ZINC000009219620 569512516 /nfs/dbraw/zinc/51/25/16/569512516.db2.gz PRDNLLNDAPSGFD-UHFFFAOYSA-N 1 2 443.598 4.027 50 0 IIAALO O=C(NC(=S)NNc1cc[nH+]c2cc(Cl)ccc12)c1ccccc1Br ZINC000009402999 569529423 /nfs/dbraw/zinc/52/94/23/569529423.db2.gz QCUYVXFKHZKCHX-UHFFFAOYSA-N 1 2 435.734 4.282 50 0 IIAALO CCOC(=O)c1sc2nc3c(cc2c1NC(=O)C[NH+]1CCCCC1)CO[C@@](C)(CC)C3 ZINC000009423381 569532965 /nfs/dbraw/zinc/53/29/65/569532965.db2.gz PAYZPNICBGGEIT-QHCPKHFHSA-N 1 2 445.585 4.139 50 0 IIAALO CC[N@H+](CC(=O)NCc1cccs1)CC(=O)N[C@H](C)c1ccc(-c2ccccc2)cc1 ZINC000010137892 569578067 /nfs/dbraw/zinc/57/80/67/569578067.db2.gz AMUKXEATBSNQAW-LJQANCHMSA-N 1 2 435.593 4.231 50 0 IIAALO CC[N@@H+](CC(=O)NCc1cccs1)CC(=O)N[C@H](C)c1ccc(-c2ccccc2)cc1 ZINC000010137892 569578068 /nfs/dbraw/zinc/57/80/68/569578068.db2.gz AMUKXEATBSNQAW-LJQANCHMSA-N 1 2 435.593 4.231 50 0 IIAALO COc1ccc(C(=O)N(CCCn2cc[nH+]c2)c2nc3ccc(F)cc3s2)cc1OC ZINC000010381555 569581631 /nfs/dbraw/zinc/58/16/31/569581631.db2.gz VBDAXSXVEIXITG-UHFFFAOYSA-N 1 2 440.500 4.386 50 0 IIAALO COc1ccc(OC)c2sc(N(CCCn3cc[nH+]c3)C(=O)c3cccs3)nc21 ZINC000010381610 569581673 /nfs/dbraw/zinc/58/16/73/569581673.db2.gz XQOLZHMLDHANPS-UHFFFAOYSA-N 1 2 428.539 4.309 50 0 IIAALO COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=S)N[C@@H]1c1ccc(-n2cc[nH+]c2)cc1 ZINC000010355813 132247016 /nfs/dbraw/zinc/24/70/16/132247016.db2.gz MNIWSCFYGMLSHP-HXUWFJFHSA-N 1 2 438.940 4.409 50 0 IIAALO CCCC[N@H+](CCCNC(=O)CN1c2cc(C)ccc2O[C@@H](CC)C1=O)c1ccccc1 ZINC000002934167 132259384 /nfs/dbraw/zinc/25/93/84/132259384.db2.gz YMTKNOIJHKMDFK-QHCPKHFHSA-N 1 2 437.584 4.312 50 0 IIAALO CCCC[N@@H+](CCCNC(=O)CN1c2cc(C)ccc2O[C@@H](CC)C1=O)c1ccccc1 ZINC000002934167 132259386 /nfs/dbraw/zinc/25/93/86/132259386.db2.gz YMTKNOIJHKMDFK-QHCPKHFHSA-N 1 2 437.584 4.312 50 0 IIAALO Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5cccc[nH+]5)CC4)c(C)c3cc2c1C ZINC000008765076 132293528 /nfs/dbraw/zinc/29/35/28/132293528.db2.gz URBVIUXMNISQPC-UHFFFAOYSA-N 1 2 445.519 4.141 50 0 biogenic IIAALO C[N@H+](CC(=O)Nc1ccccc1Cc1ccccc1)Cc1ccccc1N1CCOCC1 ZINC000009596174 132322782 /nfs/dbraw/zinc/32/27/82/132322782.db2.gz VUZRGHAFEAOGQS-UHFFFAOYSA-N 1 2 429.564 4.185 50 0 IIAALO C[N@@H+](CC(=O)Nc1ccccc1Cc1ccccc1)Cc1ccccc1N1CCOCC1 ZINC000009596174 132322784 /nfs/dbraw/zinc/32/27/84/132322784.db2.gz VUZRGHAFEAOGQS-UHFFFAOYSA-N 1 2 429.564 4.185 50 0 IIAALO CC(=O)c1cc(C[NH+]2CCC(Oc3ccc(C(=O)NCc4ccncc4)cc3)CC2)cs1 ZINC000012434789 518276728 /nfs/dbraw/zinc/27/67/28/518276728.db2.gz NYIONWGONJFUQW-UHFFFAOYSA-N 1 2 449.576 4.319 50 0 IIAALO CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc([NH+]4CCC(C)CC4)cc3)ccc21 ZINC000012560903 519564097 /nfs/dbraw/zinc/56/40/97/519564097.db2.gz LCVMXFKUIRTXLI-UHFFFAOYSA-N 1 2 427.570 4.023 50 0 IIAALO CCCNC(=O)N[C@H](CC)[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccccc1F ZINC000036048514 519886629 /nfs/dbraw/zinc/88/66/29/519886629.db2.gz FBFIMZHEYOUWRD-ZJSXRUAMSA-N 1 2 443.563 4.430 50 0 IIAALO CCCNC(=O)N[C@H](CC)[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccccc1F ZINC000036048514 519886631 /nfs/dbraw/zinc/88/66/31/519886631.db2.gz FBFIMZHEYOUWRD-ZJSXRUAMSA-N 1 2 443.563 4.430 50 0 IIAALO CC[N@H+](CCCNC(=O)C1CCN(c2nc3cccnc3s2)CC1)c1cccc(C)c1 ZINC000021163743 521014203 /nfs/dbraw/zinc/01/42/03/521014203.db2.gz NFQVSURIQUKNBD-UHFFFAOYSA-N 1 2 437.613 4.249 50 0 IIAALO CC[N@@H+](CCCNC(=O)C1CCN(c2nc3cccnc3s2)CC1)c1cccc(C)c1 ZINC000021163743 521014213 /nfs/dbraw/zinc/01/42/13/521014213.db2.gz NFQVSURIQUKNBD-UHFFFAOYSA-N 1 2 437.613 4.249 50 0 IIAALO CCOc1ccccc1N1CC[NH+](Cc2nc(-c3cccc(OC)c3OC)oc2C)CC1 ZINC000020454421 521518197 /nfs/dbraw/zinc/51/81/97/521518197.db2.gz FLPDRNQSBOOQRF-UHFFFAOYSA-N 1 2 437.540 4.388 50 0 IIAALO CC[NH+]1CCN(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3Cl)n2C2CCCC2)CC1 ZINC000021128361 521666741 /nfs/dbraw/zinc/66/67/41/521666741.db2.gz JNRBLSPTAVNCQC-MRXNPFEDSA-N 1 2 448.036 4.358 50 0 IIAALO CC[NH+]1CCN(C(=O)[C@H](C)Sc2nnc(-c3ccccc3Cl)n2C2CCCC2)CC1 ZINC000021128364 521669209 /nfs/dbraw/zinc/66/92/09/521669209.db2.gz JNRBLSPTAVNCQC-INIZCTEOSA-N 1 2 448.036 4.358 50 0 IIAALO COc1cc(Br)c(OC)c(C(=O)Nc2nc(C[NH+]3CCCCC3)cs2)c1 ZINC000012744656 522023263 /nfs/dbraw/zinc/02/32/63/522023263.db2.gz KIIRYUSFSKWXLA-UHFFFAOYSA-N 1 2 440.363 4.161 50 0 IIAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(Cl)cc1Cl)N1CC[NH+](CC)CC1)S2 ZINC000022854472 522537016 /nfs/dbraw/zinc/53/70/16/522537016.db2.gz JUZGWZGXQGRKLA-INIZCTEOSA-N 1 2 440.400 4.093 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036040793 523037355 /nfs/dbraw/zinc/03/73/55/523037355.db2.gz YSNFANWARQAMRM-HSZRJFAPSA-N 1 2 434.511 4.372 50 0 IIAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036040793 523037360 /nfs/dbraw/zinc/03/73/60/523037360.db2.gz YSNFANWARQAMRM-HSZRJFAPSA-N 1 2 434.511 4.372 50 0 IIAALO CC[C@H](C)CN1C(=O)[C@H]([C@@H](C)CC)[NH2+]C12CCN(C(=S)Nc1ccccc1F)CC2 ZINC000036028031 523879041 /nfs/dbraw/zinc/87/90/41/523879041.db2.gz HZRBDPXXRGVNCU-ZWOKBUDYSA-N 1 2 434.625 4.207 50 0 IIAALO Cc1ccc(C)c(OC[C@@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000022595932 524179565 /nfs/dbraw/zinc/17/95/65/524179565.db2.gz DPYFJHYNWKIXFC-SANMLTNESA-N 1 2 430.592 4.450 50 0 IIAALO Cc1cc(C)c(NC(=O)C(=O)NC[C@H](c2ccco2)[N@@H+]2CCc3ccccc3C2)c(C)c1 ZINC000022907593 524279101 /nfs/dbraw/zinc/27/91/01/524279101.db2.gz VPLGBBLCUNBUKP-JOCHJYFZSA-N 1 2 431.536 4.059 50 0 IIAALO Cc1cc(C)c(NC(=O)C(=O)NC[C@H](c2ccco2)[N@H+]2CCc3ccccc3C2)c(C)c1 ZINC000022907593 524279110 /nfs/dbraw/zinc/27/91/10/524279110.db2.gz VPLGBBLCUNBUKP-JOCHJYFZSA-N 1 2 431.536 4.059 50 0 IIAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3cccnc3)CC2)c1 ZINC000021159816 524492549 /nfs/dbraw/zinc/49/25/49/524492549.db2.gz OYQAPNASPPTHDD-UHFFFAOYSA-N 1 2 439.563 4.321 50 0 IIAALO COc1ccccc1NC(=O)N1CCN(c2cc(Nc3ccc(C)cc3)nc(C)[nH+]2)CC1 ZINC000021795350 524610051 /nfs/dbraw/zinc/61/00/51/524610051.db2.gz KIPXEWXUTFQKHR-UHFFFAOYSA-N 1 2 432.528 4.200 50 0 IIAALO Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2CC[NH+](Cc3ccsc3)CC2)c1 ZINC000022789395 524663043 /nfs/dbraw/zinc/66/30/43/524663043.db2.gz YQJSSEILRYJMEY-UHFFFAOYSA-N 1 2 448.592 4.065 50 0 IIAALO Cc1cccc(OC[C@@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)c1C ZINC000022467419 524755263 /nfs/dbraw/zinc/75/52/63/524755263.db2.gz KUEMTKKUVLZVIY-SANMLTNESA-N 1 2 430.592 4.450 50 0 IIAALO Cc1cc(F)ccc1S(=O)(=O)NC[C@@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1 ZINC000022767527 524999974 /nfs/dbraw/zinc/99/99/74/524999974.db2.gz SUELGAONEDRMBC-NRFANRHFSA-N 1 2 430.570 4.274 50 0 IIAALO Cc1cc(F)ccc1S(=O)(=O)NC[C@@H](c1ccsc1)[N@H+]1CCc2ccccc2C1 ZINC000022767527 524999985 /nfs/dbraw/zinc/99/99/85/524999985.db2.gz SUELGAONEDRMBC-NRFANRHFSA-N 1 2 430.570 4.274 50 0 IIAALO C[C@H]1Oc2ccccc2N(CC(=O)Nc2ccc(CCc3[nH]c4ccccc4[nH+]3)cc2)C1=O ZINC000021882983 525066106 /nfs/dbraw/zinc/06/61/06/525066106.db2.gz GBTHRHUQDZMNOJ-QGZVFWFLSA-N 1 2 440.503 4.101 50 0 IIAALO COc1ccc2cc([C@@H]3Nc4ccccc4C(=O)N3CCC[NH+]3CCOCC3)ccc2c1 ZINC000012744172 525637599 /nfs/dbraw/zinc/63/75/99/525637599.db2.gz SSKNTROMWJFZMQ-RUZDIDTESA-N 1 2 431.536 4.137 50 0 IIAALO Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000012541227 525791277 /nfs/dbraw/zinc/79/12/77/525791277.db2.gz FZOPMCXGMATKGU-QGZVFWFLSA-N 1 2 432.553 4.369 50 0 IIAALO C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000012550396 526023022 /nfs/dbraw/zinc/02/30/22/526023022.db2.gz POOQJUGIXFLEHP-DNBYOKIBSA-N 1 2 435.534 4.301 50 0 IIAALO C[C@H](C(=O)Nc1ccc(CCc2[nH]c3ccccc3[nH+]2)cc1)N1C(=O)COc2ccccc21 ZINC000021882980 526136570 /nfs/dbraw/zinc/13/65/70/526136570.db2.gz OLLNCHCVSIIQFY-QGZVFWFLSA-N 1 2 440.503 4.101 50 0 IIAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)c1ccccc1-c1ncc(-c2ccccc2)o1 ZINC000022839443 526683928 /nfs/dbraw/zinc/68/39/28/526683928.db2.gz GVWNHAALLQJQJL-UHFFFAOYSA-N 1 2 440.503 4.170 50 0 IIAALO Cc1nc(N2CCN(C(=O)c3cccs3)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000035768958 526729861 /nfs/dbraw/zinc/72/98/61/526729861.db2.gz GHLAAEKYVJVDNJ-UHFFFAOYSA-N 1 2 426.973 4.362 50 0 IIAALO O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000020462175 526839258 /nfs/dbraw/zinc/83/92/58/526839258.db2.gz QUFLEUJBTUSCEY-LRSLUSHPSA-N 1 2 432.545 4.275 50 0 IIAALO O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000020462175 526839265 /nfs/dbraw/zinc/83/92/65/526839265.db2.gz QUFLEUJBTUSCEY-LRSLUSHPSA-N 1 2 432.545 4.275 50 0 IIAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(Cl)cc1)CC2)Nc1ccccc1 ZINC000020467765 527055502 /nfs/dbraw/zinc/05/55/02/527055502.db2.gz RYPJIIPVMSRAMA-UHFFFAOYSA-N 1 2 440.956 4.125 50 0 IIAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(Cl)cc1)CC2)Nc1ccccc1 ZINC000020467765 527055506 /nfs/dbraw/zinc/05/55/06/527055506.db2.gz RYPJIIPVMSRAMA-UHFFFAOYSA-N 1 2 440.956 4.125 50 0 IIAALO Cc1nc2cc(C(=O)NCc3ccccc3C[NH+]3CCOCC3)ccc2n1-c1ccccc1 ZINC000021643172 527119835 /nfs/dbraw/zinc/11/98/35/527119835.db2.gz DNZZIQMJMFEWKF-UHFFFAOYSA-N 1 2 440.547 4.096 50 0 IIAALO O=S(=O)(NC[C@H](c1cccs1)[N@@H+]1CCc2ccccc2C1)c1ccc(Cl)cc1 ZINC000022907957 527226808 /nfs/dbraw/zinc/22/68/08/527226808.db2.gz UYWPFJFEVUPMGX-HXUWFJFHSA-N 1 2 432.998 4.479 50 0 IIAALO O=S(=O)(NC[C@H](c1cccs1)[N@H+]1CCc2ccccc2C1)c1ccc(Cl)cc1 ZINC000022907957 527226811 /nfs/dbraw/zinc/22/68/11/527226811.db2.gz UYWPFJFEVUPMGX-HXUWFJFHSA-N 1 2 432.998 4.479 50 0 IIAALO Cc1nn(C)c(Cl)c1C[N@@H+]1CCOc2ccc([C@H](O)CCc3ccccc3)cc2C1 ZINC000012132424 527667474 /nfs/dbraw/zinc/66/74/74/527667474.db2.gz FLJVKWCNDRMXKA-JOCHJYFZSA-N 1 2 425.960 4.443 50 0 IIAALO Cc1nn(C)c(Cl)c1C[N@H+]1CCOc2ccc([C@H](O)CCc3ccccc3)cc2C1 ZINC000012132424 527667477 /nfs/dbraw/zinc/66/74/77/527667477.db2.gz FLJVKWCNDRMXKA-JOCHJYFZSA-N 1 2 425.960 4.443 50 0 IIAALO FC(F)(F)c1cccc(Cc2noc(C[NH+]3CCC(OCc4ccccn4)CC3)n2)c1 ZINC000012449080 527685825 /nfs/dbraw/zinc/68/58/25/527685825.db2.gz MHOBYQPLAXVRMK-UHFFFAOYSA-N 1 2 432.446 4.255 50 0 IIAALO c1ccc(Cc2noc(C[NH+]3CCC4(C[C@H]4c4nnc(-c5ccccc5)o4)CC3)n2)cc1 ZINC000071889694 555726621 /nfs/dbraw/zinc/72/66/21/555726621.db2.gz CRXJAUSTQIVVNH-FQEVSTJZSA-N 1 2 427.508 4.480 50 0 IIAALO COc1cccc(C(=O)N[C@H](C)[C@H](c2cccs2)[NH+]2CCN(Cc3ccccc3)CC2)c1 ZINC000097546838 556247882 /nfs/dbraw/zinc/24/78/82/556247882.db2.gz LLNXKKJMOBFZOZ-CJFMBICVSA-N 1 2 449.620 4.434 50 0 IIAALO CCOC(=O)C1CC[NH+](CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)CC1 ZINC000009427068 556290653 /nfs/dbraw/zinc/29/06/53/556290653.db2.gz HDQMXUFQQSKZFY-UHFFFAOYSA-N 1 2 437.565 4.485 50 0 IIAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(NCc3cccnc3)n2n1 ZINC000009831113 556312725 /nfs/dbraw/zinc/31/27/25/556312725.db2.gz GZIVGOQFXSZSMK-UHFFFAOYSA-N 1 2 434.507 4.185 50 0 IIAALO Cc1cccc(N2CCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)CC2)[nH+]1 ZINC000011842728 556365943 /nfs/dbraw/zinc/36/59/43/556365943.db2.gz BJISCGPOAPMEPU-UHFFFAOYSA-N 1 2 425.536 4.275 50 0 IIAALO Cc1ccc(Cn2ncc3c2nc(C)cc3C(=O)N2CC[NH+](Cc3cccs3)CC2)cc1 ZINC000014183360 556383436 /nfs/dbraw/zinc/38/34/36/556383436.db2.gz NXLQVLNVHIZUKW-UHFFFAOYSA-N 1 2 445.592 4.116 50 0 IIAALO Cc1ccc(-c2nc(C)c(C(=O)N3CCN(c4cc(C)[nH+]c(C(C)C)n4)CC3)s2)o1 ZINC000032821745 556412740 /nfs/dbraw/zinc/41/27/40/556412740.db2.gz FLWFELOTGMJMHZ-UHFFFAOYSA-N 1 2 425.558 4.204 50 0 IIAALO O=C(NCc1ccccc1Cn1cc[nH+]c1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O ZINC000032860041 556446431 /nfs/dbraw/zinc/44/64/31/556446431.db2.gz WHVMKLLVAKWTRQ-RUZDIDTESA-N 1 2 437.499 4.316 50 0 IIAALO COc1ccc(C[N@H+](C)[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)c(OC)c1OC ZINC000013055673 556448894 /nfs/dbraw/zinc/44/88/94/556448894.db2.gz OGJBTBKZCBNAEC-GFCCVEGCSA-N 1 2 427.328 4.478 50 0 IIAALO COc1ccc(C[N@@H+](C)[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)c(OC)c1OC ZINC000013055673 556448897 /nfs/dbraw/zinc/44/88/97/556448897.db2.gz OGJBTBKZCBNAEC-GFCCVEGCSA-N 1 2 427.328 4.478 50 0 IIAALO CC(C)(C)c1ccc([C@H](CNC(=O)COc2ccccc2Cl)[NH+]2CCOCC2)cc1 ZINC000028292078 556450300 /nfs/dbraw/zinc/45/03/00/556450300.db2.gz OWCDGLVDXMKZIQ-NRFANRHFSA-N 1 2 430.976 4.206 50 0 IIAALO C[C@@H](O)CNc1[nH+]c2ccccc2n1CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000028914714 556463808 /nfs/dbraw/zinc/46/38/08/556463808.db2.gz UAKFKMYXFJQSID-LLVKDONJSA-N 1 2 426.826 4.140 50 0 IIAALO Cc1cc(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)n(-c2ccccc2)n1 ZINC000013163537 556494007 /nfs/dbraw/zinc/49/40/07/556494007.db2.gz GFCNAGKWGPTPOP-NRFANRHFSA-N 1 2 432.524 4.118 50 0 IIAALO Cc1cc(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)n(-c2ccccc2)n1 ZINC000013163537 556494009 /nfs/dbraw/zinc/49/40/09/556494009.db2.gz GFCNAGKWGPTPOP-NRFANRHFSA-N 1 2 432.524 4.118 50 0 IIAALO COc1ccccc1NC(=O)c1c(NC(=O)C[NH+]2CCCC2)sc2c1CC[C@@H](C)C2 ZINC000004554402 556503112 /nfs/dbraw/zinc/50/31/12/556503112.db2.gz MJFNGYLTTIRYDY-OAHLLOKOSA-N 1 2 427.570 4.168 50 0 IIAALO Cc1cc(Br)ccc1NC(=O)C[N@@H+](C)[C@H](C)C(=O)NCCC1=CCCCC1 ZINC000015419203 556526769 /nfs/dbraw/zinc/52/67/69/556526769.db2.gz BHBDJCJVUUBALW-MRXNPFEDSA-N 1 2 436.394 4.023 50 0 IIAALO Cc1cc(Br)ccc1NC(=O)C[N@H+](C)[C@H](C)C(=O)NCCC1=CCCCC1 ZINC000015419203 556526774 /nfs/dbraw/zinc/52/67/74/556526774.db2.gz BHBDJCJVUUBALW-MRXNPFEDSA-N 1 2 436.394 4.023 50 0 IIAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)Nc1ccc(F)cc1)CC2 ZINC000034886224 556585580 /nfs/dbraw/zinc/58/55/80/556585580.db2.gz KYRKJKKUBBIVEH-HSZRJFAPSA-N 1 2 426.513 4.491 50 0 IIAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)Nc1ccc(F)cc1)CC2 ZINC000034886224 556585583 /nfs/dbraw/zinc/58/55/83/556585583.db2.gz KYRKJKKUBBIVEH-HSZRJFAPSA-N 1 2 426.513 4.491 50 0 IIAALO COC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCN(c2cccc[nH+]2)CC1 ZINC000016361125 556602274 /nfs/dbraw/zinc/60/22/74/556602274.db2.gz BVRPXQHKSWZJPF-UHFFFAOYSA-N 1 2 438.578 4.116 50 0 IIAALO COC(=O)C1CC[NH+](Cc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)CC1 ZINC000016694674 556628205 /nfs/dbraw/zinc/62/82/05/556628205.db2.gz NNFHMVKZXGKQPO-QFIPXVFZSA-N 1 2 446.341 4.442 50 0 IIAALO C[N@@H+]1C[C@H](c2ccccc2Cl)[C@@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000248080312 556661151 /nfs/dbraw/zinc/66/11/51/556661151.db2.gz OXKPSTZIEWTELD-BAEUJYSMSA-N 1 2 444.918 4.478 50 0 IIAALO C[N@H+]1C[C@H](c2ccccc2Cl)[C@@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000248080312 556661153 /nfs/dbraw/zinc/66/11/53/556661153.db2.gz OXKPSTZIEWTELD-BAEUJYSMSA-N 1 2 444.918 4.478 50 0 IIAALO C[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)N1[C@H](C)CCC[C@H]1C ZINC000248107627 556662980 /nfs/dbraw/zinc/66/29/80/556662980.db2.gz IZPYYROFDDAJGI-NCOADZHNSA-N 1 2 433.597 4.299 50 0 IIAALO C[N@@H+]1CCN(C(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)C[C@@H]1c1ccccc1 ZINC000019225615 556717125 /nfs/dbraw/zinc/71/71/25/556717125.db2.gz UCCIVEZKDLIGBH-OAQYLSRUSA-N 1 2 445.441 4.401 50 0 IIAALO C[N@H+]1CCN(C(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)C[C@@H]1c1ccccc1 ZINC000019225615 556717128 /nfs/dbraw/zinc/71/71/28/556717128.db2.gz UCCIVEZKDLIGBH-OAQYLSRUSA-N 1 2 445.441 4.401 50 0 IIAALO COCCn1c(C[N@H+](C)Cc2cccc3ccccc32)cnc1S(=O)(=O)CC(C)(C)C ZINC000055576471 556742794 /nfs/dbraw/zinc/74/27/94/556742794.db2.gz OUWCAXUQDYZXLU-UHFFFAOYSA-N 1 2 443.613 4.135 50 0 IIAALO COCCn1c(C[N@@H+](C)Cc2cccc3ccccc32)cnc1S(=O)(=O)CC(C)(C)C ZINC000055576471 556742798 /nfs/dbraw/zinc/74/27/98/556742798.db2.gz OUWCAXUQDYZXLU-UHFFFAOYSA-N 1 2 443.613 4.135 50 0 IIAALO O=C(NCc1ccco1)c1ccc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2c1 ZINC000065002213 556830594 /nfs/dbraw/zinc/83/05/94/556830594.db2.gz MEBBLPMHEWUHGW-UHFFFAOYSA-N 1 2 430.483 4.224 50 0 IIAALO Cc1ccc(C)c2sc(N(CCC[NH+]3CCOCC3)C(=O)COc3ccccc3)nc21 ZINC000022997833 556838641 /nfs/dbraw/zinc/83/86/41/556838641.db2.gz HXEYFLOUQGHHNN-UHFFFAOYSA-N 1 2 439.581 4.047 50 0 IIAALO Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3[nH]c4ccc(Br)cc4[nH+]3)C2)cc1 ZINC000033071292 556851557 /nfs/dbraw/zinc/85/15/57/556851557.db2.gz KLNICUFKGBEVCI-QGZVFWFLSA-N 1 2 441.373 4.209 50 0 IIAALO CCCC[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)[C@@H](C)C(=O)OCC ZINC000004717814 556888622 /nfs/dbraw/zinc/88/86/22/556888622.db2.gz RAULTZXKEFSVFO-NRFANRHFSA-N 1 2 428.573 4.213 50 0 IIAALO CCCC[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)[C@@H](C)C(=O)OCC ZINC000004717814 556888625 /nfs/dbraw/zinc/88/86/25/556888625.db2.gz RAULTZXKEFSVFO-NRFANRHFSA-N 1 2 428.573 4.213 50 0 IIAALO O=C(CCN1CC[NH+](C/C=C/c2ccccc2)CC1)Nc1ccc(Br)cc1 ZINC000019853081 556930899 /nfs/dbraw/zinc/93/08/99/556930899.db2.gz NZDYPGNMQAEZQV-QPJJXVBHSA-N 1 2 428.374 4.109 50 0 IIAALO C[NH+]1CCN(C(=S)Sc2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)CC1 ZINC000019859338 556932056 /nfs/dbraw/zinc/93/20/56/556932056.db2.gz CRHUARGZWHEGSW-UHFFFAOYSA-N 1 2 429.998 4.473 50 0 IIAALO O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000019868623 556935231 /nfs/dbraw/zinc/93/52/31/556935231.db2.gz HHCXTNXVJWZHDW-UHFFFAOYSA-N 1 2 449.787 4.032 50 0 IIAALO c1ccc(-c2nc3sc4c(ncnc4NCC[NH+]4CCOCC4)c3c3c2CCC3)cc1 ZINC000020065744 556978145 /nfs/dbraw/zinc/97/81/45/556978145.db2.gz VHFXDMBLPMBZCV-UHFFFAOYSA-N 1 2 431.565 4.139 50 0 IIAALO Cc1nc2cc(OCc3cc(C(=O)N4CC[N@@H+](C)[C@H](c5ccccc5)C4)no3)ccc2s1 ZINC000020210166 556998644 /nfs/dbraw/zinc/99/86/44/556998644.db2.gz FIWMLSJKUHJFAP-QFIPXVFZSA-N 1 2 448.548 4.301 50 0 IIAALO Cc1nc2cc(OCc3cc(C(=O)N4CC[N@H+](C)[C@H](c5ccccc5)C4)no3)ccc2s1 ZINC000020210166 556998648 /nfs/dbraw/zinc/99/86/48/556998648.db2.gz FIWMLSJKUHJFAP-QFIPXVFZSA-N 1 2 448.548 4.301 50 0 IIAALO CC(C)Oc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000023153809 557028807 /nfs/dbraw/zinc/02/88/07/557028807.db2.gz IFKRNHDPBKOSLE-UHFFFAOYSA-N 1 2 449.576 4.445 50 0 IIAALO CC(C)Oc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@H+](Cc2ccccc2)C3)cc1 ZINC000023153809 557028811 /nfs/dbraw/zinc/02/88/11/557028811.db2.gz IFKRNHDPBKOSLE-UHFFFAOYSA-N 1 2 449.576 4.445 50 0 IIAALO O=C(NCc1ccc(N2CCCCCC2)[nH+]c1)c1ccc(Cl)cc1N1CCCC1=O ZINC000048249774 557046496 /nfs/dbraw/zinc/04/64/96/557046496.db2.gz DZSPYXXMAGHYFM-UHFFFAOYSA-N 1 2 426.948 4.172 50 0 IIAALO COc1ccc2[nH]cc(C3=CC[N@H+](CC(=O)N4c5ccccc5NC(=O)C4(C)C)CC3)c2c1 ZINC000048302994 557064472 /nfs/dbraw/zinc/06/44/72/557064472.db2.gz WQDWXSNAMXLTDN-UHFFFAOYSA-N 1 2 444.535 4.030 50 0 IIAALO COc1ccc2[nH]cc(C3=CC[N@@H+](CC(=O)N4c5ccccc5NC(=O)C4(C)C)CC3)c2c1 ZINC000048302994 557064475 /nfs/dbraw/zinc/06/44/75/557064475.db2.gz WQDWXSNAMXLTDN-UHFFFAOYSA-N 1 2 444.535 4.030 50 0 IIAALO COc1ccc([C@@H](CNC(=O)Cc2ccc(-c3ccccc3)cc2)[NH+]2CCOCC2)cc1 ZINC000023555084 557098120 /nfs/dbraw/zinc/09/81/20/557098120.db2.gz QSOKGZJXJADVHI-AREMUKBSSA-N 1 2 430.548 4.094 50 0 IIAALO Cc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccccc2)CC3)c1C ZINC000033331747 557115672 /nfs/dbraw/zinc/11/56/72/557115672.db2.gz GRIOZGXTGYJLPC-UHFFFAOYSA-N 1 2 434.565 4.088 50 0 IIAALO Cc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccccc2)CC3)c1C ZINC000033331747 557115678 /nfs/dbraw/zinc/11/56/78/557115678.db2.gz GRIOZGXTGYJLPC-UHFFFAOYSA-N 1 2 434.565 4.088 50 0 IIAALO C[C@@H](NC(=O)Cn1c2ccccc2nc1SC(F)F)c1ccc(-n2cc[nH+]c2)cc1 ZINC000023785707 557116003 /nfs/dbraw/zinc/11/60/03/557116003.db2.gz CZUMTFZFQUGUDK-CQSZACIVSA-N 1 2 427.480 4.414 50 0 IIAALO O=C(c1cc(Br)ccc1O)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000023805143 557116831 /nfs/dbraw/zinc/11/68/31/557116831.db2.gz JCNYJKBUAYAZPD-UHFFFAOYSA-N 1 2 443.263 4.132 50 0 IIAALO O=C(c1cccc2ccccc21)N1CCC(C(=O)N2CC[NH+](Cc3ccsc3)CC2)CC1 ZINC000049590315 557116906 /nfs/dbraw/zinc/11/69/06/557116906.db2.gz ANKMLPISKUGZSC-UHFFFAOYSA-N 1 2 447.604 4.098 50 0 IIAALO COc1ccc([C@H](NC(=O)CCSc2nc3ccccc3s2)c2[nH+]ccn2C)cc1 ZINC000024025921 557132243 /nfs/dbraw/zinc/13/22/43/557132243.db2.gz OIIGDEHQMDRNPB-FQEVSTJZSA-N 1 2 438.578 4.426 50 0 IIAALO COc1cc(OC)cc([C@@H](NC(=O)c2cc(Cl)sc2Cl)c2[nH+]ccn2C)c1 ZINC000024024120 557132345 /nfs/dbraw/zinc/13/23/45/557132345.db2.gz RWIDTEMGQLVITQ-OAHLLOKOSA-N 1 2 426.325 4.325 50 0 IIAALO O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CC[NH+](Cc2cccc3cccnc32)CC1 ZINC000024193351 557140465 /nfs/dbraw/zinc/14/04/65/557140465.db2.gz GUVWOXLASRIRHQ-UHFFFAOYSA-N 1 2 436.364 4.048 50 0 IIAALO COc1ccc([C@@H](NC(=O)c2sc(NC(=O)C(C)(C)C)cc2C)c2[nH+]ccn2C)cc1 ZINC000025160782 557197648 /nfs/dbraw/zinc/19/76/48/557197648.db2.gz DCLOUADUPDTJJS-GOSISDBHSA-N 1 2 440.569 4.303 50 0 IIAALO Cc1cccn2cc(COc3ccc(C(=O)N(C)CC(=O)Nc4cccc(F)c4)cc3)[nH+]c12 ZINC000011599072 557207158 /nfs/dbraw/zinc/20/71/58/557207158.db2.gz RBVSEVSKYGUTQB-UHFFFAOYSA-N 1 2 446.482 4.072 50 0 IIAALO COc1ccc2oc(C(=O)N(CCC[NH+]3CCOCC3)Cc3cccs3)c(C)c2c1 ZINC000025605978 557218663 /nfs/dbraw/zinc/21/86/63/557218663.db2.gz GKCXGHHLUDBIIU-UHFFFAOYSA-N 1 2 428.554 4.176 50 0 IIAALO Cc1nnc(SCC(=O)Nc2ccc3c(c2)[nH+]c2n3CCCCC2)n1Cc1ccccc1 ZINC000026924141 557251771 /nfs/dbraw/zinc/25/17/71/557251771.db2.gz CTHFEWDREVSLKV-UHFFFAOYSA-N 1 2 446.580 4.442 50 0 IIAALO Cc1c2cc(Br)ccc2oc1C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000018213904 557252572 /nfs/dbraw/zinc/25/25/72/557252572.db2.gz AIIZODLZBQWLDR-UHFFFAOYSA-N 1 2 443.341 4.266 50 0 IIAALO N=c1c2c(ncn1CCCn1cc[nH+]c1)Oc1cc(O)ccc1[C@@H]2c1ccc(Cl)cc1 ZINC000101352602 557274947 /nfs/dbraw/zinc/27/49/47/557274947.db2.gz QXSIDXHLNUPXOS-FQEVSTJZSA-N 1 2 433.899 4.294 50 0 IIAALO CCNc1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3ccc(OC)c(C)c3)cc2)n1 ZINC000023997111 557390615 /nfs/dbraw/zinc/39/06/15/557390615.db2.gz JVPQLCCPKDFSTQ-UHFFFAOYSA-N 1 2 427.530 4.078 50 0 IIAALO CCCNc1cc(N2CCC[C@@H](CCC(=O)N[C@H](C)c3ccc(OC)cc3)C2)nc[nH+]1 ZINC000106482464 557529625 /nfs/dbraw/zinc/52/96/25/557529625.db2.gz IKSIJUXHUJJQQU-MOPGFXCFSA-N 1 2 425.577 4.181 50 0 IIAALO CCCNc1cc(N2CCC[C@@H](CCC(=O)N[C@H](C)c3ccc(OC)cc3)C2)[nH+]cn1 ZINC000106482464 557529626 /nfs/dbraw/zinc/52/96/26/557529626.db2.gz IKSIJUXHUJJQQU-MOPGFXCFSA-N 1 2 425.577 4.181 50 0 IIAALO CCOC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CC[NH+](Cc2ccc(C)cc2)CC1 ZINC000008672320 562961089 /nfs/dbraw/zinc/96/10/89/562961089.db2.gz GOZIJUKIJBIAGS-UHFFFAOYSA-N 1 2 435.973 4.020 50 0 IIAALO Cc1cccc(N2CC[NH+](Cc3nnc(-c4cccc(Br)c4)o3)CC2)c1C ZINC000058024101 563143311 /nfs/dbraw/zinc/14/33/11/563143311.db2.gz YBOZAUIXEJOYPP-UHFFFAOYSA-N 1 2 427.346 4.438 50 0 IIAALO CN(c1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccccc1)C1CC[NH+](C)CC1 ZINC000003254773 568744110 /nfs/dbraw/zinc/74/41/10/568744110.db2.gz DRLNLCNERAGLRG-UHFFFAOYSA-N 1 2 445.972 4.358 50 0 IIAALO Cc1nc(N2CCCCC2)cc(Nc2ccc(NS(=O)(=O)c3ccccc3F)cc2)[nH+]1 ZINC000015671352 568802815 /nfs/dbraw/zinc/80/28/15/568802815.db2.gz DCKVXIQBVVZCMY-UHFFFAOYSA-N 1 2 441.532 4.459 50 0 IIAALO Cc1nc(Nc2ccc(NS(=O)(=O)c3ccccc3F)cc2)cc(N2CCCCC2)[nH+]1 ZINC000015671352 568802816 /nfs/dbraw/zinc/80/28/16/568802816.db2.gz DCKVXIQBVVZCMY-UHFFFAOYSA-N 1 2 441.532 4.459 50 0 IIAALO Cc1cccc(C[N@@H+]2CCN(Cc3ccc(-c4ccccc4Cl)o3)C[C@H]2CCO)n1 ZINC000104532868 568837541 /nfs/dbraw/zinc/83/75/41/568837541.db2.gz PXTTTZWVOFBNBM-HXUWFJFHSA-N 1 2 425.960 4.372 50 0 IIAALO Cc1cccc(C[N@H+]2CCN(Cc3ccc(-c4ccccc4Cl)o3)C[C@H]2CCO)n1 ZINC000104532868 568837542 /nfs/dbraw/zinc/83/75/42/568837542.db2.gz PXTTTZWVOFBNBM-HXUWFJFHSA-N 1 2 425.960 4.372 50 0 IIAALO COc1ccc(NC(=O)C2CCN(c3[nH+]cccc3-n3c(C)ccc3C)CC2)c(OC)c1 ZINC000015864325 568849769 /nfs/dbraw/zinc/84/97/69/568849769.db2.gz RMAJQSPCFSQQES-UHFFFAOYSA-N 1 2 434.540 4.361 50 0 IIAALO CC[C@@H]1CCCCN1C(=O)[C@H](C)Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1 ZINC000008130088 568877648 /nfs/dbraw/zinc/87/76/48/568877648.db2.gz XAXDTTGLUJIFAK-RBUKOAKNSA-N 1 2 427.618 4.135 50 0 IIAALO COc1ccc(C(=O)N(CCCn2cc[nH+]c2)c2nc3c(cccc3F)s2)cc1OC ZINC000010337713 568884388 /nfs/dbraw/zinc/88/43/88/568884388.db2.gz PCIAIPBTWMGTCN-UHFFFAOYSA-N 1 2 440.500 4.386 50 0 IIAALO C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CC[NH+]1CCOCC1 ZINC000118918755 568886392 /nfs/dbraw/zinc/88/63/92/568886392.db2.gz SOVVOZGIBCKCDI-LVYWIKMTSA-N 1 2 431.617 4.232 50 0 biogenic IIAALO CC[C@H](C)CN1C(=O)[C@H](CC(C)C)[NH2+]C12CCN(C(=S)Nc1cccc(C)c1)CC2 ZINC000036032783 568943807 /nfs/dbraw/zinc/94/38/07/568943807.db2.gz SVAQYOLEMLLBOS-RXVVDRJESA-N 1 2 430.662 4.377 50 0 IIAALO O=C(N[C@H]1CCCc2ccccc21)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2)CC1 ZINC000036252434 568984233 /nfs/dbraw/zinc/98/42/33/568984233.db2.gz WTFVHCFUCHMJLU-IZZNHLLZSA-N 1 2 445.607 4.197 50 0 IIAALO COc1ccc(OCC(=O)N2CCC[C@@]3(C2)Nc2ccccc2NC3=[NH+]C2CCCC2)cc1 ZINC000065260007 569125037 /nfs/dbraw/zinc/12/50/37/569125037.db2.gz CLPIKEYUEJWYLF-SANMLTNESA-N 1 2 448.567 4.123 50 0 IIAALO O=C(c1nc2ccccc2s1)N1CC[NH+](CCc2nc(-c3cccs3)cs2)CC1 ZINC000036709036 569136149 /nfs/dbraw/zinc/13/61/49/569136149.db2.gz BAWCXNAAQZDNEM-UHFFFAOYSA-N 1 2 440.619 4.482 50 0 IIAALO O=C(N[C@@H]1CC[C@@H](C(=O)Nc2nc(C[NH+]3CCCCC3)cs2)C1)OCc1ccccc1 ZINC000170595334 569141555 /nfs/dbraw/zinc/14/15/55/569141555.db2.gz YJDYHHQKPXCARW-RTBURBONSA-N 1 2 442.585 4.163 50 0 IIAALO O=C(N[C@@H]1CC[C@H](C(=O)Nc2nc(C[NH+]3CCCCC3)cs2)C1)OCc1ccccc1 ZINC000170595332 569141580 /nfs/dbraw/zinc/14/15/80/569141580.db2.gz YJDYHHQKPXCARW-RBUKOAKNSA-N 1 2 442.585 4.163 50 0 IIAALO COc1ccc(-c2nnc(SCC[N@@H+]3CCO[C@H](C)C3)n2CCc2ccccc2)cc1 ZINC000170605468 569143683 /nfs/dbraw/zinc/14/36/83/569143683.db2.gz YAWWQXHJEFTFAP-LJQANCHMSA-N 1 2 438.597 4.009 50 0 IIAALO COc1ccc(-c2nnc(SCC[N@H+]3CCO[C@H](C)C3)n2CCc2ccccc2)cc1 ZINC000170605468 569143684 /nfs/dbraw/zinc/14/36/84/569143684.db2.gz YAWWQXHJEFTFAP-LJQANCHMSA-N 1 2 438.597 4.009 50 0 IIAALO C[C@@H]1C[N@@H+]([C@@H](CNC(=O)c2cccnc2Nc2cccc(F)c2)c2cccs2)CCO1 ZINC000089941156 569168278 /nfs/dbraw/zinc/16/82/78/569168278.db2.gz SVWXENNGFULWIS-UZLBHIALSA-N 1 2 440.544 4.218 50 0 IIAALO C[C@@H]1C[N@H+]([C@@H](CNC(=O)c2cccnc2Nc2cccc(F)c2)c2cccs2)CCO1 ZINC000089941156 569168280 /nfs/dbraw/zinc/16/82/80/569168280.db2.gz SVWXENNGFULWIS-UZLBHIALSA-N 1 2 440.544 4.218 50 0 IIAALO Cc1cc(N2CCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)[nH+]1 ZINC000017013740 569170784 /nfs/dbraw/zinc/17/07/84/569170784.db2.gz PQEMUFGXMAJQBL-UHFFFAOYSA-N 1 2 427.505 4.069 50 0 IIAALO O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000013012402 569306855 /nfs/dbraw/zinc/30/68/55/569306855.db2.gz UBVDUAXVJNPGDI-VQHVLOKHSA-N 1 2 432.351 4.226 50 0 IIAALO Cc1cc(C(=O)C[N@H+](Cc2cccc(Cl)c2)C(C)C)c(C)n1[C@@H]1CCS(=O)(=O)C1 ZINC000079018452 569322240 /nfs/dbraw/zinc/32/22/40/569322240.db2.gz LYHAJQCYFRRTDT-HXUWFJFHSA-N 1 2 437.005 4.211 50 0 IIAALO Cc1cc(C(=O)C[N@@H+](Cc2cccc(Cl)c2)C(C)C)c(C)n1[C@@H]1CCS(=O)(=O)C1 ZINC000079018452 569322241 /nfs/dbraw/zinc/32/22/41/569322241.db2.gz LYHAJQCYFRRTDT-HXUWFJFHSA-N 1 2 437.005 4.211 50 0 IIAALO COc1ccc(OC)c([C@H](CC[NH+]2CCN(C)CC2)Oc2cccc(C(F)(F)F)c2)c1 ZINC000096281685 569390081 /nfs/dbraw/zinc/39/00/81/569390081.db2.gz GZOYZXLNVKLCJB-QFIPXVFZSA-N 1 2 438.490 4.480 50 0 IIAALO CCCc1ccc([C@H](C)NC(=O)C[NH+]2CCN(Cc3c(F)cccc3Cl)CC2)cc1 ZINC000096299973 569392039 /nfs/dbraw/zinc/39/20/39/569392039.db2.gz NTZHWIHCJKMBCU-SFHVURJKSA-N 1 2 431.983 4.427 50 0 IIAALO COc1ccccc1N1CC[NH+](Cc2cc(=O)c(OCc3cc(C)ccc3C)co2)CC1 ZINC000056949876 569428306 /nfs/dbraw/zinc/42/83/06/569428306.db2.gz RHMFLZLNGNDQNS-UHFFFAOYSA-N 1 2 434.536 4.166 50 0 IIAALO COc1ccccc1N1CC[NH+](Cc2cc(=O)c(OCc3ccc(Cl)cc3)co2)CC1 ZINC000056949965 569428515 /nfs/dbraw/zinc/42/85/15/569428515.db2.gz AHIVUWWJNKPRII-UHFFFAOYSA-N 1 2 440.927 4.203 50 0 IIAALO CC1CC[NH+](CN2c3ccccc3[C@@]3(SCC(=O)N3c3cccc(Cl)c3)C2=O)CC1 ZINC000003634746 569455462 /nfs/dbraw/zinc/45/54/62/569455462.db2.gz WAFYGWHKPNNCMO-HSZRJFAPSA-N 1 2 441.984 4.309 50 0 IIAALO COc1ccc2cc([C@H](C)C(=O)NC3CC[NH+](CC(=O)Nc4ccccc4)CC3)ccc2c1 ZINC000008705162 569470354 /nfs/dbraw/zinc/47/03/54/569470354.db2.gz RSJILHLKHBDZPT-IBGZPJMESA-N 1 2 445.563 4.171 50 0 IIAALO CC[C@H](C)c1ccc(S(=O)(=O)N[C@H](c2[nH+]ccn2C)c2cc(OC)cc(OC)c2)cc1 ZINC000008720152 569471481 /nfs/dbraw/zinc/47/14/81/569471481.db2.gz XODZHKJFZUNAMA-AOMKIAJQSA-N 1 2 443.569 4.019 50 0 IIAALO O=C(Nc1ccccc1)C1CC[NH+](Cc2nc(=O)c3c(-c4ccco4)csc3[nH]2)CC1 ZINC000008860926 569479911 /nfs/dbraw/zinc/47/99/11/569479911.db2.gz DZPQZRGTTHGANR-UHFFFAOYSA-N 1 2 434.521 4.095 50 0 IIAALO O=C(Nc1ccccc1Oc1ccccc1)N1CCN(Cc2cn3ccccc3[nH+]2)CC1 ZINC000040099116 569487546 /nfs/dbraw/zinc/48/75/46/569487546.db2.gz VUBFGGFVRZTPCX-UHFFFAOYSA-N 1 2 427.508 4.476 50 0 IIAALO Cn1cc[nH+]c1[C@@H](NC(=O)[C@H]1CCCN(c2ncccc2Cl)C1)c1ccc(Cl)cc1 ZINC000040134967 569490652 /nfs/dbraw/zinc/49/06/52/569490652.db2.gz AOQXQNFAISADLY-LPHOPBHVSA-N 1 2 444.366 4.244 50 0 IIAALO CN(Cc1cccc(Cl)c1Cl)C(=O)c1cccc(NC(=O)CCn2cc[nH+]c2)c1 ZINC000040157966 569494432 /nfs/dbraw/zinc/49/44/32/569494432.db2.gz POCXVTZNQIYYHA-UHFFFAOYSA-N 1 2 431.323 4.491 50 0 IIAALO COc1cc(C(C)=O)ccc1OCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000009052644 569498720 /nfs/dbraw/zinc/49/87/20/569498720.db2.gz MPGUWMJIJJRPPG-UHFFFAOYSA-N 1 2 425.554 4.099 50 0 IIAALO C[C@@H](Sc1[nH+]cnc2c1cnn2-c1ccccc1)C(=O)N[C@H]1CCCc2ccccc21 ZINC000009254748 569516402 /nfs/dbraw/zinc/51/64/02/569516402.db2.gz WGKJTUWBWYEMQO-IERDGZPVSA-N 1 2 429.549 4.490 50 0 IIAALO CC[C@@H](c1nnc(S[C@@H](C)C(=O)N2CCc3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000009365041 569526142 /nfs/dbraw/zinc/52/61/42/569526142.db2.gz ILVUPKHXXPGXSC-RXVVDRJESA-N 1 2 449.624 4.409 50 0 IIAALO CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)C[N@@H+]1CCCC[C@H]1CO ZINC000009441634 569535381 /nfs/dbraw/zinc/53/53/81/569535381.db2.gz FQCFFPDCTCEKLL-AWEZNQCLSA-N 1 2 436.961 4.031 50 0 IIAALO CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)C[N@H+]1CCCC[C@H]1CO ZINC000009441634 569535382 /nfs/dbraw/zinc/53/53/82/569535382.db2.gz FQCFFPDCTCEKLL-AWEZNQCLSA-N 1 2 436.961 4.031 50 0 IIAALO CC(=O)Nc1cccc(NC(=O)CSc2ccc(-c3ccc(-n4cc[nH+]c4)cc3)nn2)c1 ZINC000009712893 569562397 /nfs/dbraw/zinc/56/23/97/569562397.db2.gz CGGPZKVKPDKYPT-UHFFFAOYSA-N 1 2 444.520 4.019 50 0 IIAALO O=C(CSc1ccc(-c2ccc(-n3cc[nH+]c3)cc2)nn1)NCc1ccccc1Cl ZINC000009712915 569562440 /nfs/dbraw/zinc/56/24/40/569562440.db2.gz VOYSISIXQRZLEW-UHFFFAOYSA-N 1 2 435.940 4.391 50 0 IIAALO Cn1cc[nH+]c1[C@H](NC(=O)COc1ccc(C(=O)c2ccccc2)cc1)c1ccc(F)cc1 ZINC000009863438 569572062 /nfs/dbraw/zinc/57/20/62/569572062.db2.gz XCIZXPAKDVGSQU-XMMPIXPASA-N 1 2 443.478 4.075 50 0 IIAALO Cc1ccc2nc(N(CCCn3cc[nH+]c3)C(=O)c3ccc4c(c3)OCCO4)sc2c1 ZINC000010381566 569581617 /nfs/dbraw/zinc/58/16/17/569581617.db2.gz ZZAJRUBBRUMUOO-UHFFFAOYSA-N 1 2 434.521 4.310 50 0 IIAALO