smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH2+]=C(Nc1ccc(Br)cn1)N[C@@H]1C[C@@H]1c1ccccc1 ZINC000014943864 201944291 /nfs/dbraw/zinc/94/42/91/201944291.db2.gz ZUSWXAUTXLMRDF-CHWSQXEVSA-N 1 0 331.217 2.936 1 30 EFEFRO C#CC[NH2+]CCc1cc(OC)c(Br)cc1Br ZINC000103269929 219280694 /nfs/dbraw/zinc/28/06/94/219280694.db2.gz JBWWXFJNGQFBDR-UHFFFAOYSA-N 1 0 347.050 2.986 1 30 EFEFRO CSC(=N)NN=Cc1ccc(-c2c[n+]3cc(C)ccc3n2C)cc1 ZINC000026824380 202149225 /nfs/dbraw/zinc/14/92/25/202149225.db2.gz SPDVWLYIGLBWAR-KEBDBYFISA-N 1 0 338.460 2.960 1 30 EFEFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cccc(C#N)c2)C1C(=O)OC ZINC000028758590 202176210 /nfs/dbraw/zinc/17/62/10/202176210.db2.gz LROMWZWIANWJPU-GDGUIRGDSA-N 1 0 326.352 2.979 1 30 EFEFRO COc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)NC(N)=[NH2+])cc1 ZINC000029039308 202180783 /nfs/dbraw/zinc/18/07/83/202180783.db2.gz LTOMUEZAWVWZTA-UHFFFAOYSA-N 1 0 348.406 2.631 1 30 EFEFRO Cn1cc2c3c1C(=O)C(NCCc1c[nH]c4ccccc14)=CC3=[NH+]CC2 ZINC000029132007 202181702 /nfs/dbraw/zinc/18/17/02/202181702.db2.gz DONJHGPKZDQNHL-UHFFFAOYSA-N 1 0 344.418 2.764 1 30 EFEFRO CCC#CC[N@@H+]1CCC[C@H]1CNC(=O)c1ccc2ncsc2c1 ZINC000084711526 201368651 /nfs/dbraw/zinc/36/86/51/201368651.db2.gz RUTJFDTXJCNTGK-HNNXBMFYSA-N 1 0 327.453 2.904 1 30 EFEFRO C[NH+]1CCN(c2ccc(/C=C3\Oc4cccc(O)c4C3=O)cc2)CC1 ZINC000072106773 203163108 /nfs/dbraw/zinc/16/31/08/203163108.db2.gz GLAXJNUFHXZJBI-AQTBWJFISA-N 1 0 336.391 2.760 1 30 EFEFRO C[NH+]1CCN(c2nc(N)nc3c(-c4ccc(C#N)cc4)cccc32)CC1 ZINC000073220366 203260752 /nfs/dbraw/zinc/26/07/52/203260752.db2.gz PTDJWQPNFNQWFW-UHFFFAOYSA-N 1 0 344.422 2.502 1 30 EFEFRO CCCCCCCCCCCCSC[C@@H]1[NH2+][C@H](CO)[C@@H](O)[C@@H]1O ZINC000137280919 205527441 /nfs/dbraw/zinc/52/74/41/205527441.db2.gz CKNIKIIPQFBXIN-XMTFNYHQSA-N 1 0 347.565 2.695 1 30 EFEFRO CC(C)[NH2+]C[C@@H](O)CON=C1c2ccccc2CCc2ccccc21 ZINC000169327422 206551236 /nfs/dbraw/zinc/55/12/36/206551236.db2.gz VQZQLTYWVVYMBS-GOSISDBHSA-N 1 0 338.451 2.913 1 30 EFEFRO CCCC[C@H]([NH3+])CCCCCCC/C(=C/C(=O)[O-])CNC(N)=[NH2+] ZINC000085510429 560073994 /nfs/dbraw/zinc/07/39/94/560073994.db2.gz JTQRVNNWQCLXRE-ZSMUJPCHSA-N 1 0 326.485 2.519 1 30 biogenic,in-vitro EFEFRO CC(C)(SCCc1ccccc1)[C@H]([NH3+])C(=O)N1C[C@@H](F)C[C@H]1C#N ZINC000028565824 581095113 /nfs/dbraw/zinc/09/51/13/581095113.db2.gz XDDWSPGTSMSJHY-HRCADAONSA-N 1 0 349.475 2.531 1 30 EFEFRO CCC1(CC)C[C@H](C[NH+]2CCN(c3ccc(C#N)cc3)CC2)OC1=O ZINC000103212805 219270199 /nfs/dbraw/zinc/27/01/99/219270199.db2.gz WDNPALPOPVXITI-GOSISDBHSA-N 1 0 341.455 2.802 1 30 EFEFRO CCC1(CC)C[C@@H](C[NH+]2CCN(c3ccc(C#N)cc3)CC2)OC1=O ZINC000103212808 219270885 /nfs/dbraw/zinc/27/08/85/219270885.db2.gz WDNPALPOPVXITI-SFHVURJKSA-N 1 0 341.455 2.802 1 30 EFEFRO C=CC[N@H+]1C[C@H]2[C@@H](OC)CC[C@@H]1CN2Cc1ccc(OC)cc1OC ZINC000040392915 213296755 /nfs/dbraw/zinc/29/67/55/213296755.db2.gz UHYKRQZIKNQPFD-NEWSRXKRSA-N 1 0 346.471 2.553 1 30 EFEFRO C=CC[N@H+]1C[C@@H]2[C@H](OC)CC[C@H]1CN2Cc1ccc(OC)cc1OC ZINC000040392787 213296296 /nfs/dbraw/zinc/29/62/96/213296296.db2.gz UHYKRQZIKNQPFD-QXAKKESOSA-N 1 0 346.471 2.553 1 30 EFEFRO Cn1ccc2cc(C#C[C@@H]3C[C@H](C[NH+]4CCCCC4)C(=O)N3C)ccc21 ZINC000035906520 213051724 /nfs/dbraw/zinc/05/17/24/213051724.db2.gz NBYYGODJBZAJJF-WOJBJXKFSA-N 1 0 349.478 2.863 1 30 EFEFRO C=C1C[C@]23CC(=O)[C@H]4[C@]56CC(=O)C[C@@]4(C)C[N@@H+](C)[C@@H]5[C@H]2C[C@H]1C[C@H]36 ZINC000095919336 560054592 /nfs/dbraw/zinc/05/45/92/560054592.db2.gz XSVCVUWEQFJJRW-JMGTWLQXSA-N 1 0 325.452 2.847 1 30 biogenic,in-vitro EFEFRO O[C@H](CO/N=C(\Cl)c1nc2ccccc2s1)C[NH+]1CCCC1 ZINC000043060287 213556444 /nfs/dbraw/zinc/55/64/44/213556444.db2.gz LHHPPGVPAOQVTK-WMEZLHQCSA-N 1 0 339.848 2.670 1 30 EFEFRO CCN(CC)C(=S)SC1(C#N)SCC([NH+](C)C)CS1 ZINC000103184245 219266698 /nfs/dbraw/zinc/26/66/98/219266698.db2.gz VRWBPHZGSDFCQF-UHFFFAOYSA-N 1 0 335.589 2.934 1 30 EFEFRO C[C@@H]1OC[C@@H]2[C@@H](C[C@H]3c4c(c5ccccc5n4C)C[C@@H]2N3C)[C@@H]1C=O ZINC000038287545 213205861 /nfs/dbraw/zinc/20/58/61/213205861.db2.gz NTXSRNQQLHZNTH-YONURWJNSA-N 1 0 338.451 2.946 1 30 EFEFRO CCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CC[NH2+]CC ZINC000034987564 213003045 /nfs/dbraw/zinc/00/30/45/213003045.db2.gz DOBQQSCDUKPTFL-PKNBQFBNSA-N 1 0 344.459 2.897 1 30 EFEFRO CC(C)[NH2+]C[C@@H](O)CO/N=C1/c2ccccc2[C@H]2CCCCC[C@]12O ZINC000026937046 212541571 /nfs/dbraw/zinc/54/15/71/212541571.db2.gz JISHLLQMYHDSFA-MOJRUDITSA-N 1 0 346.471 2.559 1 30 EFEFRO CC(C)([NH3+])Cc1ccc(NC[C@@H](O)CON=C(C2CC2)C2CC2)cc1 ZINC000011422398 211217100 /nfs/dbraw/zinc/21/71/00/211217100.db2.gz IZTIDAFZDKVBPR-GOSISDBHSA-N 1 0 345.487 2.932 1 30 EFEFRO N#Cc1ccc(N2C[C@H](C[NH3+])[C@@H](c3cc(F)ccc3F)CC2=O)cc1 ZINC000169312397 226240011 /nfs/dbraw/zinc/24/00/11/226240011.db2.gz QIPHKAKIYMTZAD-BBRMVZONSA-N 1 0 341.361 2.932 1 30 EFEFRO COC(=O)[C@H](Cc1c[nH]c2cc(Br)ccc12)[N+](C)(C)C ZINC000207227694 717160874 /nfs/dbraw/zinc/16/08/74/717160874.db2.gz CJORGUPKZKIZDK-AWEZNQCLSA-N 1 0 340.241 2.721 3 30 EFEFRO CCCCCCCCCCCC[NH2+][C@@H]1C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169347465 528125360 /nfs/dbraw/zinc/12/53/60/528125360.db2.gz LNUHXWUNGPBNKQ-FVVUREQNSA-N 1 0 329.525 2.988 1 30 EFEFRO C=CC[N@H+]1C[C@H]2[C@H](OC)CC[C@@H]1CN2Cc1ccc(OC)cc1OC ZINC000040380758 213294945 /nfs/dbraw/zinc/29/49/45/213294945.db2.gz UHYKRQZIKNQPFD-NZSAHSFTSA-N 1 0 346.471 2.553 1 30 EFEFRO CCCCCCCCCCCC[NH2+]CCNCC[NH2+]CC(=O)[O-] ZINC000022778532 202090549 /nfs/dbraw/zinc/09/05/49/202090549.db2.gz FSKNXCHJIFBRBT-UHFFFAOYSA-N 1 0 329.529 2.761 1 30 in-man EFEFRO O=C1c2[nH]cc3c2C(=[NH+]CC3)C=C1NCCc1c[nH]c2ccccc12 ZINC000026379167 202142938 /nfs/dbraw/zinc/14/29/38/202142938.db2.gz DXJPKCVHXJMHGL-UHFFFAOYSA-N 1 0 330.391 2.754 1 30 EFEFRO CO[C@@]12CCCC[C@@H]1c1ccccc1/C2=N/OC[C@@H](O)C[NH2+]C(C)C ZINC000026945566 202150064 /nfs/dbraw/zinc/15/00/64/202150064.db2.gz QXWOLZPRHPZYCQ-GNYZVCOZSA-N 1 0 346.471 2.823 1 30 EFEFRO NC(=[NH2+])NC(O)=Cn1c(-c2ccccc2)ccc1-c1cccc(F)c1 ZINC000029039683 202180171 /nfs/dbraw/zinc/18/01/71/202180171.db2.gz BHWJBNOKLVMZOU-UHFFFAOYSA-N 1 0 336.370 2.761 1 30 EFEFRO CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1[C@H]1CC[N@H+](C)C1 ZINC000034987776 202282378 /nfs/dbraw/zinc/28/23/78/202282378.db2.gz JVSOKTAMKHNESY-HEWZJLJBSA-N 1 0 342.443 2.774 1 30 EFEFRO CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1[C@@H]1CC[N@H+](C)C1 ZINC000034987775 202282661 /nfs/dbraw/zinc/28/26/61/202282661.db2.gz JVSOKTAMKHNESY-LOWQCSRCSA-N 1 0 342.443 2.774 1 30 EFEFRO CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CC[N@H+](C)CC ZINC000034987782 202282947 /nfs/dbraw/zinc/28/29/47/202282947.db2.gz CSRIZCWNXGFWPI-PKNBQFBNSA-N 1 0 344.459 2.849 1 30 EFEFRO C[NH+](C)CCOc1nc2cccnc2nc1C#Cc1cccc(F)c1 ZINC000072181271 216067712 /nfs/dbraw/zinc/06/77/12/216067712.db2.gz XJFSJPABOAMFFG-UHFFFAOYSA-N 1 0 336.370 2.504 1 30 EFEFRO N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc3ccccc3c2)[NH2+]1 ZINC000036747697 202330112 /nfs/dbraw/zinc/33/01/12/202330112.db2.gz BGIHXMRROOMNIE-HBFSDRIKSA-N 1 0 349.434 2.854 1 30 EFEFRO COc1nc(C)c2c(C)[n+](Cc3ccc(Cl)cc3)cnc2c1C#N ZINC000072124518 203165396 /nfs/dbraw/zinc/16/53/96/203165396.db2.gz NRIMBOIZQCFZIL-UHFFFAOYSA-N 1 0 338.798 2.990 1 30 EFEFRO C=CCNC1=[NH+][C@H](CCc2ccccc2)C(C(=O)OC)=C(C)N1CC ZINC000066156858 215017955 /nfs/dbraw/zinc/01/79/55/215017955.db2.gz TZYZJWQPGKNNNK-QGZVFWFLSA-N 1 0 341.455 2.902 1 30 EFEFRO [NH3+]CC#CCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21 ZINC000038388094 213209429 /nfs/dbraw/zinc/20/94/29/213209429.db2.gz ZQXRSZGLCHGNLB-LJQANCHMSA-N 1 0 345.450 2.800 1 30 EFEFRO CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CC[NH2+]C(C)C ZINC000034987244 213003997 /nfs/dbraw/zinc/00/39/97/213003997.db2.gz OCDKGOFASZWZBG-CSKARUKUSA-N 1 0 344.459 2.896 1 30 EFEFRO C[N@@H+]1CCC[C@@H](Oc2nc3cccnc3nc2C#Cc2ccccc2)C1 ZINC000072178858 216066191 /nfs/dbraw/zinc/06/61/91/216066191.db2.gz LRVHKDFMCKPQGF-QGZVFWFLSA-N 1 0 344.418 2.898 1 30 EFEFRO OCc1ccc(Oc2ccc(C#C[C@]3(O)C[NH+]4CCC3CC4)cc2)cc1 ZINC000073224438 216367344 /nfs/dbraw/zinc/36/73/44/216367344.db2.gz QAQSNNOKIPKADY-QFIPXVFZSA-N 1 0 349.430 2.779 1 30 EFEFRO C=CC[N@H+]1C[C@@H]2[C@@H](OC)CC[C@H]1CN2Cc1ccc(OC)cc1OC ZINC000040862652 213395178 /nfs/dbraw/zinc/39/51/78/213395178.db2.gz UHYKRQZIKNQPFD-UHOSZYNNSA-N 1 0 346.471 2.553 1 30 EFEFRO CCCCCCCCCCCC[NH2+][C@H]1C[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O ZINC000036323506 213084256 /nfs/dbraw/zinc/08/42/56/213084256.db2.gz LNUHXWUNGPBNKQ-ZRSRNVLSSA-N 1 0 329.525 2.988 1 30 EFEFRO CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1C1CC[NH2+]CC1 ZINC000034987567 213003187 /nfs/dbraw/zinc/00/31/87/213003187.db2.gz HPZSCUWAZXDYDB-SOFGYWHQSA-N 1 0 342.443 2.822 1 30 EFEFRO CCCCCCCCCCCCSC[C@H]1[NH2+][C@H](CO)[C@@H](O)[C@@H]1O ZINC000169326070 528125000 /nfs/dbraw/zinc/12/50/00/528125000.db2.gz CKNIKIIPQFBXIN-BRSBDYLESA-N 1 0 347.565 2.695 1 30 EFEFRO Cc1c(F)c(N2CC[C@H]([NH+](C)C)C2)n2c3ccccc3nc2c1C#N ZINC000053242988 214172981 /nfs/dbraw/zinc/17/29/81/214172981.db2.gz FFYZNGCSUDDZGO-ZDUSSCGKSA-N 1 0 337.402 2.947 1 30 EFEFRO CCC(C)(C)[C@H]1CC[C@](C)([NH2+]CC(=O)N2[C@@H](C#N)CC[C@H]2C#N)C1 ZINC000040565076 213351122 /nfs/dbraw/zinc/35/11/22/213351122.db2.gz TWHZQPSOWWWABK-GGXPGOJBSA-N 1 0 330.476 2.978 1 30 EFEFRO [NH2+]=C(NN=Cc1ccc(-c2cn3ccccc3n2)cc1)N1CCCC1 ZINC000040496542 213321085 /nfs/dbraw/zinc/32/10/85/213321085.db2.gz LTPBUZNHEOKFJN-BKUYFWCQSA-N 1 0 332.411 2.955 1 30 EFEFRO C=C(C)[C@H]1CC(=O)[C@@H]2Oc3c4c(ccc3OC)C[C@@H]3[C@@H]1[C@@]42CC[N@@H+]3C ZINC000029416152 212666149 /nfs/dbraw/zinc/66/61/49/212666149.db2.gz PHAAEAIURHWQGX-ZUVDNEDXSA-N 1 0 339.435 2.736 1 30 EFEFRO CC(C)(C)[NH2+]C[C@H](CO)O/N=C1\c2ccccc2[C@H]2C=CC=C[C@@H]12 ZINC000027300419 212552386 /nfs/dbraw/zinc/55/23/86/212552386.db2.gz FUOQFPZJNFVICW-BZTBFMTGSA-N 1 0 326.440 2.996 1 30 EFEFRO C=C(C)C[N@H+]1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c3c(ccc2OC)C1 ZINC000013980982 211662858 /nfs/dbraw/zinc/66/28/58/211662858.db2.gz FEKQBPRIVQKBRM-KNBMTAEXSA-N 1 0 327.424 2.797 1 30 in-vivo EFEFRO CC(C)([NH3+])Cc1ccc(NC[C@H](O)CON=C(C2CC2)C2CC2)cc1 ZINC000011422397 211217386 /nfs/dbraw/zinc/21/73/86/211217386.db2.gz IZTIDAFZDKVBPR-SFHVURJKSA-N 1 0 345.487 2.932 1 30 EFEFRO C[NH+](C)CCON/C(=C\C=C1C=CC(=O)C=C1)c1ccccc1F ZINC000014953468 560227824 /nfs/dbraw/zinc/22/78/24/560227824.db2.gz SCCRXWFKHMCECA-UNOMPAQXSA-N 1 0 328.387 2.871 3 30 in-vitro EFEFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](n1cc(COc3cccc(C#N)c3)nn1)C2 ZINC000100597381 717143591 /nfs/dbraw/zinc/14/35/91/717143591.db2.gz CKMPEOXRXCLLTD-NNZMDNLPSA-N 1 0 338.435 2.671 1 30 EFEFRO C[S+](C)CC#CCOC(=O)Nc1ccc(Br)cc1 ZINC000029344972 202185124 /nfs/dbraw/zinc/18/51/24/202185124.db2.gz NANZXHQVMXTOGP-UHFFFAOYSA-O 1 0 329.239 2.879 1 30 EFEFRO C[S+](C)CC#CCOC(=O)Nc1cccc(Br)c1 ZINC000029339435 202185941 /nfs/dbraw/zinc/18/59/41/202185941.db2.gz MNAOSFCKGNGPDJ-UHFFFAOYSA-O 1 0 329.239 2.879 1 30 EFEFRO CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1[C@@H]1CCC[NH2+]C1 ZINC000034987777 202282296 /nfs/dbraw/zinc/28/22/96/202282296.db2.gz GBWLEVWHXNVROI-TUPIDYKKSA-N 1 0 342.443 2.822 1 30 EFEFRO CCCCCCCCCCCC[NH2+][C@H]1C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000036323515 202321047 /nfs/dbraw/zinc/32/10/47/202321047.db2.gz LNUHXWUNGPBNKQ-RHQZKXFESA-N 1 0 329.525 2.988 1 30 EFEFRO CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)NC1=[NH+]CC1CC1 ZINC000036379140 202324206 /nfs/dbraw/zinc/32/42/06/202324206.db2.gz WJYZPBCXJJUGRV-KRWDZBQOSA-N 1 0 327.428 2.866 3 30 EFEFRO C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Br)c1 ZINC000029347489 212663398 /nfs/dbraw/zinc/66/33/98/212663398.db2.gz UNNZDWSUISZXJQ-UHFFFAOYSA-O 1 0 326.214 2.707 1 30 EFEFRO C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](C[N@@H+]3CC[C@@H](F)C3)[C@@H]2CC1 ZINC000102987349 204057643 /nfs/dbraw/zinc/05/76/43/204057643.db2.gz VPMJZVOSJGGYIN-GVYBRPSOSA-N 1 0 337.435 2.866 1 30 EFEFRO COC(=O)[C@@H](Cc1c[nH]c2cc(Br)ccc12)[N+](C)(C)C ZINC000095561048 717138812 /nfs/dbraw/zinc/13/88/12/717138812.db2.gz CJORGUPKZKIZDK-CQSZACIVSA-N 1 0 340.241 2.721 1 30 EFEFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cccc(C#N)c2)C1C(=O)OC ZINC000100015279 219088289 /nfs/dbraw/zinc/08/82/89/219088289.db2.gz LROMWZWIANWJPU-DXFLKOCDSA-N 1 0 326.352 2.979 1 30 EFEFRO CCCCCCCCCCCC[C@@H](C(=O)[O-])N(CC[NH3+])CC[NH3+] ZINC000066101951 215011268 /nfs/dbraw/zinc/01/12/68/215011268.db2.gz PTFSLTXIXFNFSI-KRWDZBQOSA-N 1 0 329.529 2.970 1 30 EFEFRO C=CCN(Cc1nccs1)C(=O)[C@@]1(c2cccs2)C[C@H]1C[NH3+] ZINC000040847214 213392629 /nfs/dbraw/zinc/39/26/29/213392629.db2.gz JOHKRZVJVWMMNT-LRDDRELGSA-N 1 0 333.482 2.636 1 30 EFEFRO CCC(C)(C)[C@@H]1CC[C@@](C)([NH2+]CC(=O)N2[C@@H](C#N)CC[C@H]2C#N)C1 ZINC000040565070 213350920 /nfs/dbraw/zinc/35/09/20/213350920.db2.gz TWHZQPSOWWWABK-OAFZBRQQSA-N 1 0 330.476 2.978 1 30 EFEFRO CC(C)(Cc1ccc(N)cc1)[NH2+]C[C@@H](O)CON=C(C1CC1)C1CC1 ZINC000011422402 211216354 /nfs/dbraw/zinc/21/63/54/211216354.db2.gz OMJNSZGKDGPODS-GOSISDBHSA-N 1 0 345.487 2.733 1 30 EFEFRO CC#CC(=O)N(CC)C[C@@H]1CCC[N@H+](CCc2cccc(F)c2)C1 ZINC000012314463 526286237 /nfs/dbraw/zinc/28/62/37/526286237.db2.gz DCAOSCQLOMUGAT-GOSISDBHSA-N 1 0 330.447 2.952 1 30 EFEFRO CC(C)(C)[NH2+]C[C@H](O)CO/N=C1/c2ccccc2[C@@H]2CCCC[C@@]12O ZINC000169371419 526333193 /nfs/dbraw/zinc/33/31/93/526333193.db2.gz PTHBSSNXRLOPJH-DGDUWLGQSA-N 1 0 346.471 2.559 1 30 EFEFRO C[NH+]1CCN(CCNC(=S)Nc2c(Cl)cccc2Cl)CC1 ZINC000028771389 1099455940 /nfs/dbraw/zinc/45/59/40/1099455940.db2.gz ZUXWPOQCIBTFFH-UHFFFAOYSA-N 1 0 347.315 2.939 1 30 EFEFRO C#CCOc1ccc(-c2nc3cc(N4CC[NH+](C)CC4)ccc3[nH]2)cc1 ZINC000096933904 1108384536 /nfs/dbraw/zinc/38/45/36/1108384536.db2.gz VSBPGESPKIEFSR-UHFFFAOYSA-N 1 0 346.434 2.994 1 30 EFEFRO CCOC(=O)[C@@](C)(OC(C)=O)c1cc(C)c(/[NH+]=C/N(C)C)c(C)c1 ZINC000100805825 219107324 /nfs/dbraw/zinc/10/73/24/219107324.db2.gz DIGKHTAHHXPAHY-PYJSORCASA-N 1 0 334.416 2.866 1 30 EFEFRO CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CC[NH2+]CC ZINC000034987242 213004098 /nfs/dbraw/zinc/00/40/98/213004098.db2.gz ADLOOPCDYMHBCL-CSKARUKUSA-N 1 0 330.432 2.507 1 30 EFEFRO CC(C)(C)N1CC(=O)N=C1NC(=[NH2+])Nc1ccc(Cl)c(Cl)c1 ZINC000072114654 216011503 /nfs/dbraw/zinc/01/15/03/216011503.db2.gz KPRGOAHQOLJJJY-UHFFFAOYSA-N 1 0 342.230 2.526 1 30 EFEFRO CC(C)(C)[NH2+]C[C@@H](CO)O/N=C1\c2ccccc2[C@H]2C=CC=C[C@@H]12 ZINC000027300416 212551934 /nfs/dbraw/zinc/55/19/34/212551934.db2.gz FUOQFPZJNFVICW-WACVGKQCSA-N 1 0 326.440 2.996 1 30 EFEFRO CC1(C)NC(=C(Cl)[N+](=O)C(=O)c2ccc(F)cc2)C(C)(C)N1O ZINC000073405116 216384413 /nfs/dbraw/zinc/38/44/13/216384413.db2.gz YYYYOPNGIQTWFK-UNOMPAQXSA-N 1 0 341.770 2.774 1 30 EFEFRO CC(C)(Cc1ccc(N)cc1)[NH2+]C[C@H](O)CON=C(C1CC1)C1CC1 ZINC000011422401 211216784 /nfs/dbraw/zinc/21/67/84/211216784.db2.gz OMJNSZGKDGPODS-SFHVURJKSA-N 1 0 345.487 2.733 1 30 EFEFRO COc1cc(C(=O)C2=C[C@@H]3C=C[N@H+](C)[C@@H]3C=C2)cc(OC)c1OC ZINC000169313036 533506094 /nfs/dbraw/zinc/50/60/94/533506094.db2.gz INUOZZRSBQQKHX-SWLSCSKDSA-N 1 0 327.380 2.835 1 30 EFEFRO C=C1C[C@]23C[C@H](O)[C@@H]4[C@]56CCC[C@@]4(C)C[N@@H+](CCO)[C@@H]5[C@H]2C[C@H]1C[C@H]36 ZINC000095918716 560054438 /nfs/dbraw/zinc/05/44/38/560054438.db2.gz IVXDWKJQHFOUFN-PGHAXGSJSA-N 1 0 343.511 2.823 1 30 biogenic,in-vitro EFEFRO [NH3+]CC#CCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21 ZINC000038388095 213208446 /nfs/dbraw/zinc/20/84/46/213208446.db2.gz ZQXRSZGLCHGNLB-IBGZPJMESA-N 1 0 345.450 2.800 1 30 EFEFRO CCCCCCCCCCCC[NH2+][C@H]1C[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000036323510 213084730 /nfs/dbraw/zinc/08/47/30/213084730.db2.gz LNUHXWUNGPBNKQ-NTZUZEMLSA-N 1 0 329.525 2.988 1 30 EFEFRO CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1[C@H]1CCC[NH2+]C1 ZINC000034987778 213003782 /nfs/dbraw/zinc/00/37/82/213003782.db2.gz GBWLEVWHXNVROI-HQPKTYMTSA-N 1 0 342.443 2.822 1 30 EFEFRO CC(C)[NH+]=C(NC1=NC(=O)CN1C)Nc1ccc(Cl)c(Cl)c1 ZINC000072118375 216012265 /nfs/dbraw/zinc/01/22/65/216012265.db2.gz SPPSJYZBCXPKJV-UHFFFAOYSA-N 1 0 342.230 2.587 1 30 EFEFRO C=C(C)[C@@]12C[C@H]3CC/C(=N/O)[C@@H](C1)[C@@]3([NH+]1CCOCC1)C/C2=N/O ZINC000195491786 534327287 /nfs/dbraw/zinc/32/72/87/534327287.db2.gz JHANOPFUTJSLLU-SYKAOECMSA-N 1 0 333.432 2.504 1 30 EFEFRO CCOC(=O)[C@](C)(OC(C)=O)c1cc(C)c(/[NH+]=C/N(C)C)c(C)c1 ZINC000100805821 219107475 /nfs/dbraw/zinc/10/74/75/219107475.db2.gz DIGKHTAHHXPAHY-HDAJJNEKSA-N 1 0 334.416 2.866 1 30 EFEFRO CSc1cc(-c2ccc(OCC[NH+](C)C)cc2)oc(=O)c1C#N ZINC000028354302 202170635 /nfs/dbraw/zinc/17/06/35/202170635.db2.gz NTJOSQIURQNZLE-UHFFFAOYSA-N 1 0 330.409 2.841 1 30 EFEFRO N#Cc1c[nH]c2ncnc(N3CC4(CC[NH2+]CC4)c4ccccc43)c12 ZINC000029047352 202180839 /nfs/dbraw/zinc/18/08/39/202180839.db2.gz PXAOTHLXABAQIT-UHFFFAOYSA-N 1 0 330.395 2.602 1 30 EFEFRO CCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CC[NH2+]C ZINC000034987685 202281935 /nfs/dbraw/zinc/28/19/35/202281935.db2.gz LIAMYYCFLISICT-CSKARUKUSA-N 1 0 330.432 2.507 1 30 EFEFRO CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CC[NH2+]C ZINC000034987684 202282721 /nfs/dbraw/zinc/28/27/21/202282721.db2.gz KJFLETWAWIKQDB-PKNBQFBNSA-N 1 0 344.459 2.897 1 30 EFEFRO C[N@@H+]1CCC[C@H](Oc2nc3cccnc3nc2C#Cc2ccccc2)C1 ZINC000072178857 216065872 /nfs/dbraw/zinc/06/58/72/216065872.db2.gz LRVHKDFMCKPQGF-KRWDZBQOSA-N 1 0 344.418 2.898 1 30 EFEFRO C[NH+]1CCN(c2ncnc3ccc(-c4ccccc4C#N)cc32)CC1 ZINC000004268032 135663286 /nfs/dbraw/zinc/66/32/86/135663286.db2.gz ZIGNDRSACJSEPX-UHFFFAOYSA-N 1 0 329.407 2.920 1 30 EFEFRO C=C1C[C@]23CC(=O)[C@H]4[C@]56CCC[C@@]4(C)C[N@@H+](C)[C@H]5[C@H]2C[C@H]1C(=O)[C@H]36 ZINC000085539974 560072482 /nfs/dbraw/zinc/07/24/82/560072482.db2.gz ZBRBSDOJAJXCKQ-ADYJRWBNSA-N 1 0 325.452 2.847 1 30 biogenic,in-vitro EFEFRO CCC(C)(C)[C@@H]1CC[C@](C)([NH2+]CC(=O)N2[C@@H](C#N)CC[C@H]2C#N)C1 ZINC000040565074 213351275 /nfs/dbraw/zinc/35/12/75/213351275.db2.gz TWHZQPSOWWWABK-JEWRLFTDSA-N 1 0 330.476 2.978 1 30 EFEFRO CCCCCCCCCCCC[NH2+][C@H]1C[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O ZINC000036323502 213084113 /nfs/dbraw/zinc/08/41/13/213084113.db2.gz LNUHXWUNGPBNKQ-QTMHVTGLSA-N 1 0 329.525 2.988 1 30 EFEFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2ccccc2C#N)C1C(=O)OC ZINC000026182133 212510036 /nfs/dbraw/zinc/51/00/36/212510036.db2.gz TYIQRJMTAWESSU-GDGUIRGDSA-N 1 0 326.352 2.979 1 30 EFEFRO C[NH+]1CCN(c2nc(N)nc3cc(-c4ccc(C#N)cc4)ccc32)CC1 ZINC000073222635 216366832 /nfs/dbraw/zinc/36/68/32/216366832.db2.gz SAWMJDZZDANVFD-UHFFFAOYSA-N 1 0 344.422 2.502 1 30 EFEFRO C[NH+]1CCN(c2nc(-c3cccc(C#N)c3)nc3ccccc32)CC1 ZINC000004268383 135663136 /nfs/dbraw/zinc/66/31/36/135663136.db2.gz RJYHBAYFWQBLHK-UHFFFAOYSA-N 1 0 329.407 2.920 1 30 EFEFRO CC(C)([NH2+]CC(=O)N1C[C@@H](F)C[C@H]1C#N)c1cc2ccccc2o1 ZINC000040401531 581095200 /nfs/dbraw/zinc/09/52/00/581095200.db2.gz PGMJGCLXTLSETF-KBPBESRZSA-N 1 0 329.375 2.720 1 30 EFEFRO O=C(C[n+]1ccccc1)Nc1cccc(NC(=O)c2ccccc2)c1 ZINC000049803309 214033146 /nfs/dbraw/zinc/03/31/46/214033146.db2.gz BUPLYXGTRNSLRI-UHFFFAOYSA-O 1 0 332.383 2.865 1 30 EFEFRO O=C1c2ccc(C#Cc3ccccc3)cc2CCN1CC[NH+]1CCC1 ZINC000066098623 215010146 /nfs/dbraw/zinc/01/01/46/215010146.db2.gz QLNMGDBQBWVIHV-UHFFFAOYSA-N 1 0 330.431 2.790 1 30 EFEFRO CCCCCCCC[n+]1nn(C)c2c1C(=O)c1ccccc1C2=O ZINC000066166225 215019417 /nfs/dbraw/zinc/01/94/17/215019417.db2.gz ZPLRPANLJPUZKF-UHFFFAOYSA-N 1 0 326.420 2.844 1 30 EFEFRO CCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CC[NH+](CC)CC ZINC000034987240 213004339 /nfs/dbraw/zinc/00/43/39/213004339.db2.gz UATJOHRKUKXMDS-PKNBQFBNSA-N 1 0 344.459 2.849 1 30 EFEFRO CCCCCCCCc1ccc(CNC(=O)[C@H]2[NH2+]CC[C@@H]2O)cc1 ZINC000049694787 214027783 /nfs/dbraw/zinc/02/77/83/214027783.db2.gz YOCXHMYZRPUOIB-OALUTQOASA-N 1 0 332.488 2.929 1 30 EFEFRO N#Cc1ncc(Nc2cc3ccccc3cn2)nc1O[C@@H]1CCC[NH2+]C1 ZINC000082152823 217478621 /nfs/dbraw/zinc/47/86/21/217478621.db2.gz GIKFIIULFCZPNZ-OAHLLOKOSA-N 1 0 346.394 2.771 1 30 EFEFRO CCCCCNC(=[NH2+])NN=Cc1c[nH]c2ccc(OCOC)cc12 ZINC000013741858 211628309 /nfs/dbraw/zinc/62/83/09/211628309.db2.gz FKLOVQSSDQKLBS-SRZZPIQSSA-N 1 0 331.420 2.579 1 30 EFEFRO C=C1C[C@]23CC(=O)[C@@H]4[C@]56CCC[C@@]4(C)C[N@@H+](C)[C@H]5[C@H]2C[C@H]1C(=O)[C@H]36 ZINC000085539976 560072496 /nfs/dbraw/zinc/07/24/96/560072496.db2.gz ZBRBSDOJAJXCKQ-IFNNCXHXSA-N 1 0 325.452 2.847 1 30 biogenic,in-vitro EFEFRO CCC(C)(C)[C@H]1CC[C@@](C)([NH2+]CC(=O)N2[C@@H](C#N)CC[C@H]2C#N)C1 ZINC000040565072 213351620 /nfs/dbraw/zinc/35/16/20/213351620.db2.gz TWHZQPSOWWWABK-YIOZNXECSA-N 1 0 330.476 2.978 1 30 EFEFRO CCCCCCCCc1ccc(CCNC(=O)[C@H]2[NH2+]CC[C@@H]2O)cc1 ZINC000049694788 214027841 /nfs/dbraw/zinc/02/78/41/214027841.db2.gz IGNXVIMJDGVWIV-PMACEKPBSA-N 1 0 346.515 2.971 1 30 EFEFRO CC(C)(C)[NH2+]C[C@H](O)CO/N=C1/c2ccccc2[C@H]2CCCC[C@@]12O ZINC000169371421 526331650 /nfs/dbraw/zinc/33/16/50/526331650.db2.gz PTHBSSNXRLOPJH-OIXNFCMXSA-N 1 0 346.471 2.559 1 30 EFEFRO C=C(C)[C@H]1CC(=O)[C@H]2Oc3c4c(ccc3OC)C[C@@H]3[C@@H]1[C@@]42CC[N@@H+]3C ZINC000169309926 526822173 /nfs/dbraw/zinc/82/21/73/526822173.db2.gz PHAAEAIURHWQGX-KJFKYOOQSA-N 1 0 339.435 2.736 1 30 EFEFRO C[NH+]1CCN(c2ccc3[nH]c(-c4ccc(F)cc4C#N)nc3c2)CC1 ZINC000587159250 1316552379 /nfs/dbraw/zinc/55/23/79/1316552379.db2.gz VQZIHMVVNILVJU-UHFFFAOYSA-N 1 0 335.386 2.992 1 30 EFEFRO C[NH+]1CCN(c2ccc3[nH]c(-c4ccc(C#N)c(F)c4)nc3c2)CC1 ZINC000587142734 1316552386 /nfs/dbraw/zinc/55/23/86/1316552386.db2.gz ASAIDOAMROBOHL-UHFFFAOYSA-N 1 0 335.386 2.992 1 30 EFEFRO C[N+](C)(C)CC#CCOC(=O)Nc1ccc(Br)cc1 ZINC000029339444 717118484 /nfs/dbraw/zinc/11/84/84/717118484.db2.gz SIPLWPQJDGMUGD-UHFFFAOYSA-O 1 0 326.214 2.707 1 30 EFEFRO