smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(O)c2c(=O)c3c(cc-2o1)O[C@@](C)(C1CC[NH2+]CC1)[C@H](OC(=O)[C@]1(C)O[C@@H]1C)C3 ZINC000085594152 291348116 /nfs/dbraw/zinc/34/81/16/291348116.db2.gz WSPXTELNVHBSFN-YHXZVLJRSA-N 1 0 443.496 2.589 1 30 biogenic,in-vitro IFEFRO CC(=O)NCc1ccc(-c2csc(NC(=[NH2+])NCCc3ccccc3[N+](=O)[O-])n2)o1 ZINC000013557273 562993266 /nfs/dbraw/zinc/99/32/66/562993266.db2.gz REKANCUZFBVUJV-UHFFFAOYSA-N 1 0 428.474 2.726 1 30 IFEFRO N#Cc1ccc(C(=O)N2CCN(c3ccc(OCCC[NH+]4CCCC4)cc3)C(=O)C2)cc1 ZINC000028870256 563067441 /nfs/dbraw/zinc/06/74/41/563067441.db2.gz KPEKNWXGMMQHTA-UHFFFAOYSA-N 1 0 432.524 2.912 1 30 IFEFRO CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)[NH2+]CC(=O)N1CC(F)(F)C[C@H]1C#N ZINC000040391324 563099861 /nfs/dbraw/zinc/09/98/61/563099861.db2.gz BTGXNIALOLYGDP-BBWFWOEESA-N 1 0 438.906 2.830 1 30 IFEFRO CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(C(F)(F)F)c1)[NH2+]CC(=O)N1CCC[C@H]1C#N ZINC000040913871 563111170 /nfs/dbraw/zinc/11/11/70/563111170.db2.gz PYKXLSJPWBEPRX-KSZLIROESA-N 1 0 436.478 2.950 1 30 IFEFRO CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CC[NH2+]CC1 ZINC000040917688 563111569 /nfs/dbraw/zinc/11/15/69/563111569.db2.gz JGCPFQZBGQMKLG-UHFFFAOYSA-N 1 0 426.565 2.859 1 30 IFEFRO CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(cccc3/[NH+]=C(\C)N(C)C)nc2-1 ZINC000053099082 563141050 /nfs/dbraw/zinc/14/10/50/563141050.db2.gz FYTUWCNTCKPLSL-ZHIQAQTNSA-N 1 0 432.480 2.691 1 30 IFEFRO N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2CCN(C(=O)c3ccc(Cl)cc3)C2=O)cc1 ZINC000072173042 563165091 /nfs/dbraw/zinc/16/50/91/563165091.db2.gz VKCDPCCERFVJMZ-OAQYLSRUSA-N 1 0 433.899 2.987 1 30 IFEFRO N#Cc1ccc(CN(Cc2ccc(C#N)cc2)[C@@H]2C[NH2+][C@H](C(=O)N3CCSC3)C2)cc1 ZINC000087664192 563180120 /nfs/dbraw/zinc/18/01/20/563180120.db2.gz KYUWKQJYRDWDHU-GOTSBHOMSA-N 1 0 431.565 2.696 1 30 IFEFRO N#CC1(c2ccccn2)CC[NH+](Cc2cc(C(=O)NC3CC3)c(=O)n3ccccc23)CC1 ZINC000095563393 563182932 /nfs/dbraw/zinc/18/29/32/563182932.db2.gz VQOODHMEHSFDIY-UHFFFAOYSA-N 1 0 427.508 2.644 1 30 IFEFRO CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2cnn(Cc3cccc4ccccc43)c(=O)c21 ZINC000003820587 562938837 /nfs/dbraw/zinc/93/88/37/562938837.db2.gz DFITYIQEMIOJGR-HXUWFJFHSA-N 1 0 426.524 2.745 1 30 IFEFRO N#Cc1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc5c(c4)C[C@@H](C(N)=O)O5)CC3)c2c1 ZINC000013582552 562994793 /nfs/dbraw/zinc/99/47/93/562994793.db2.gz URVHPPHCKCBHLS-VWLOTQADSA-N 1 0 443.551 2.973 1 30 IFEFRO N#Cc1ccccc1Cn1c2c(nc1N1CCC[C@@H]([NH3+])C1)C(=O)N(Cc1ccccc1)C2=O ZINC000014953917 563015711 /nfs/dbraw/zinc/01/57/11/563015711.db2.gz FGFYGPDMGRTRAO-HXUWFJFHSA-N 1 0 440.507 2.527 1 30 IFEFRO C[NH+]1CCN(Cc2ccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1 ZINC000023360196 563027033 /nfs/dbraw/zinc/02/70/33/563027033.db2.gz GASCFELIQZXIAB-UHFFFAOYSA-N 1 0 449.603 2.526 1 30 IFEFRO N#Cc1cc2c(ccc3c2O[C@H](C[NH+]2CCC4(CC2)C(=O)NCN4c2ccccc2)CO3)[nH]1 ZINC000053172718 563141153 /nfs/dbraw/zinc/14/11/53/563141153.db2.gz FMCRANLYZLAXGN-LJQANCHMSA-N 1 0 443.507 2.608 1 30 IFEFRO CC[NH+](CC)CCN=C(NC1=NC(=O)C(=O)N1C(C)C)Nc1ccc(Cl)c(Cl)c1 ZINC000066079794 563157871 /nfs/dbraw/zinc/15/78/71/563157871.db2.gz NVNHXHHENPVCRD-UHFFFAOYSA-N 1 0 441.363 2.826 1 30 IFEFRO N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2CCN(C(=O)c3ccc(Cl)cc3)C2=O)cc1 ZINC000072173043 563165146 /nfs/dbraw/zinc/16/51/46/563165146.db2.gz VKCDPCCERFVJMZ-NRFANRHFSA-N 1 0 433.899 2.987 1 30 IFEFRO N#Cc1ccccc1Cn1c(=O)c2[nH]cc(-c3ccncc3)c2nc1N1CCC[C@@H]([NH3+])C1 ZINC000084616625 563174325 /nfs/dbraw/zinc/17/43/25/563174325.db2.gz YWQJGNYVLQDILG-LJQANCHMSA-N 1 0 425.496 2.634 1 30 IFEFRO C=CC[NH2+][C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3 ZINC000013473803 562988492 /nfs/dbraw/zinc/98/84/92/562988492.db2.gz HMLOFKVFENHSMW-QWIYEXKTSA-N 1 0 439.464 2.890 1 30 IFEFRO COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H]([N@H+](C)CC#CCO)CC2 ZINC000020805153 563025132 /nfs/dbraw/zinc/02/51/32/563025132.db2.gz GCPWRAPSDFLJDR-IBGZPJMESA-N 1 0 439.508 2.663 3 30 IFEFRO CO/N=C\c1cccnc1N1CC[NH+](CCCCN2C(=O)SC3(CCCC3)C2=O)CC1 ZINC000027704373 563045476 /nfs/dbraw/zinc/04/54/76/563045476.db2.gz SULWINHUDLUHEP-ULJHMMPZSA-N 1 0 445.589 2.972 1 30 IFEFRO C=CC[N@H+]1CCC[C@H]1CNC(=O)c1cc(I)cc(OC)c1OC ZINC000028876493 563067646 /nfs/dbraw/zinc/06/76/46/563067646.db2.gz YSQJEBUGELTUQM-ZDUSSCGKSA-N 1 0 430.286 2.689 1 30 IFEFRO CCCS(=O)(=O)Nc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)NC(N)=[NH2+])cc1 ZINC000029040192 563072030 /nfs/dbraw/zinc/07/20/30/563072030.db2.gz OITNKDHZZLAECB-UHFFFAOYSA-N 1 0 439.541 2.774 1 30 IFEFRO C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4ccc(C#N)cc4)CC3)cc2)CC[NH2+]1 ZINC000034850410 563088231 /nfs/dbraw/zinc/08/82/31/563088231.db2.gz AYNJWTFRFLRQPL-FQEVSTJZSA-N 1 0 431.584 2.998 1 30 IFEFRO Cc1cc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)ccc1N1CC[NH+](C)CC1 ZINC000053064448 563140953 /nfs/dbraw/zinc/14/09/53/563140953.db2.gz WHORZAKGCVZZJV-UHFFFAOYSA-N 1 0 442.527 2.995 1 30 IFEFRO N#Cc1ccccc1Cn1c(=O)c2[nH]cc(-c3cccnc3)c2nc1N1CCC[C@@H]([NH3+])C1 ZINC000084616623 563174334 /nfs/dbraw/zinc/17/43/34/563174334.db2.gz LQHKCPNJUGVLCH-LJQANCHMSA-N 1 0 425.496 2.634 1 30 IFEFRO CC#CCn1c(=O)c2c(ccn2Cc2ccc3cc(F)ccc3n2)nc1N1CCC[C@@H]([NH3+])C1 ZINC000095602944 563193281 /nfs/dbraw/zinc/19/32/81/563193281.db2.gz WOJQMSFYRUGCKE-LJQANCHMSA-N 1 0 444.514 2.884 1 30 IFEFRO N#C[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(-c2cn(Cc3ccc(F)c(F)c3)nn2)cc1 ZINC000096283306 563197173 /nfs/dbraw/zinc/19/71/73/563197173.db2.gz ITGGEZBXZCTHDU-RXVVDRJESA-N 1 0 436.466 2.656 1 30 IFEFRO N#Cc1cc2c(ccc3c2O[C@@H](C[NH+]2CCC4(CC2)C(=O)NCN4c2ccccc2)CO3)[nH]1 ZINC000013726415 563001413 /nfs/dbraw/zinc/00/14/13/563001413.db2.gz FMCRANLYZLAXGN-IBGZPJMESA-N 1 0 443.507 2.608 1 30 IFEFRO CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CC[NH+](CCc3ccc(C#N)cc3)CC1)O2 ZINC000013728488 563001531 /nfs/dbraw/zinc/00/15/31/563001531.db2.gz SSMILKNOIRFJFA-UHFFFAOYSA-N 1 0 439.537 2.972 1 30 IFEFRO C[NH+]1CCN(c2ccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1 ZINC000014972093 563016651 /nfs/dbraw/zinc/01/66/51/563016651.db2.gz RZGXNMYCQHETTM-UHFFFAOYSA-N 1 0 435.576 2.531 1 30 IFEFRO CCC[NH+]1CCC2(CC1)NC(=O)N(Cc1cc3cnc(C#N)nc3n1CC(C)(C)C)C2=O ZINC000028958260 563070538 /nfs/dbraw/zinc/07/05/38/563070538.db2.gz DRKAFUGFRPVJKV-UHFFFAOYSA-N 1 0 437.548 2.645 1 30 IFEFRO C=CCc1ccc(OCC(=O)NCCCNC(=O)C2=CC(C)(C)[NH2+]C2(C)C)c(OC)c1 ZINC000034267810 563085959 /nfs/dbraw/zinc/08/59/59/563085959.db2.gz BWMPORLYSXDOOZ-UHFFFAOYSA-N 1 0 429.561 2.512 1 30 IFEFRO N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2CCN(C(=O)c3cccc(Cl)c3)C2=O)cc1 ZINC000040420338 563102037 /nfs/dbraw/zinc/10/20/37/563102037.db2.gz KYPUJSDJTKKTQO-NRFANRHFSA-N 1 0 433.899 2.987 1 30 IFEFRO C=CCc1ccc(O[C@H](C)C(=O)NCCCNC(=O)C2=CC(C)(C)[NH2+]C2(C)C)c(OC)c1 ZINC000040632047 563105622 /nfs/dbraw/zinc/10/56/22/563105622.db2.gz MVADJXLFANUSQQ-QGZVFWFLSA-N 1 0 443.588 2.900 1 30 IFEFRO C=CC[N@@H+](Cc1ccc(C(=O)OC)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043070550 563118107 /nfs/dbraw/zinc/11/81/07/563118107.db2.gz OKFCXJQKVWKHNU-HSZRJFAPSA-N 1 0 442.466 2.919 1 30 IFEFRO CCCN1C(=O)NC2(CC[NH+](Cc3cc4cnc(C#N)nc4n3CC(C)(C)C)CC2)C1=O ZINC000045495382 563134346 /nfs/dbraw/zinc/13/43/46/563134346.db2.gz ROOAZSFNNONQFB-UHFFFAOYSA-N 1 0 437.548 2.645 1 30 IFEFRO C[C@H](CO)N1C[C@H](C)[C@H](C[N@H+](C)Cc2ccncc2)Oc2ncc(C#CC3CC3)cc2C1=O ZINC000061922525 563149372 /nfs/dbraw/zinc/14/93/72/563149372.db2.gz PZOVVHZKRXAXNY-GLDPYIMESA-N 1 0 448.567 2.590 3 30 IFEFRO N#Cc1nc(CCC[NH2+]C2(C(N)=O)CCOCC2)cc(-c2cccc(C(F)(F)F)c2)n1 ZINC000064526948 563154435 /nfs/dbraw/zinc/15/44/35/563154435.db2.gz IINYBGOIUFXUQW-UHFFFAOYSA-N 1 0 433.434 2.591 1 30 IFEFRO C[NH+](C)CCNC(=O)c1ccc(CN=Nc2ncnc3c2cnn3-c2ccccc2)cc1 ZINC000003938364 562939529 /nfs/dbraw/zinc/93/95/29/562939529.db2.gz POXGYBNJJBFCDU-MZJWZYIUSA-N 1 0 428.500 2.553 1 30 IFEFRO Cc1cc(C[NH3+])cc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1 ZINC000013470938 562987800 /nfs/dbraw/zinc/98/78/00/562987800.db2.gz WTEIZWRRDVIOCC-DEOSSOPVSA-N 1 0 440.547 2.953 1 30 IFEFRO CC1CCN(c2cc(N3CC[NH+](CCO)CC3)ccc2NC(=O)c2ccc(C#N)o2)CC1 ZINC000029039431 563071932 /nfs/dbraw/zinc/07/19/32/563071932.db2.gz PRJJSPJHNDTYFZ-UHFFFAOYSA-N 1 0 437.544 2.754 1 30 IFEFRO N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2CCN(C(=O)c3cccc(Cl)c3)C2=O)cc1 ZINC000040420340 563102031 /nfs/dbraw/zinc/10/20/31/563102031.db2.gz KYPUJSDJTKKTQO-OAQYLSRUSA-N 1 0 433.899 2.987 1 30 IFEFRO N#Cc1ccc(Cn2cncc2CN(CCC[NH3+])[C@@H]2CCN(Cc3ccccc3)C2=O)cc1 ZINC000040698358 563105961 /nfs/dbraw/zinc/10/59/61/563105961.db2.gz NJRTXLQMEKTXLZ-RUZDIDTESA-N 1 0 442.567 2.755 1 30 IFEFRO CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1)[NH2+]CC(=O)N1CCC[C@H]1C#N ZINC000040897475 563110668 /nfs/dbraw/zinc/11/06/68/563110668.db2.gz VWNKXXAPMLZFHW-KSZLIROESA-N 1 0 436.478 2.950 1 30 IFEFRO O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CC[NH2+]CC1 ZINC000072110107 563163344 /nfs/dbraw/zinc/16/33/44/563163344.db2.gz DZCGIZPIPKWUIX-UHFFFAOYSA-N 1 0 444.431 2.899 1 30 IFEFRO C=CC[N@@+]12CC[C@@]34c5cc(OC)c(OC)cc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54 ZINC000253643302 717166641 /nfs/dbraw/zinc/16/66/41/717166641.db2.gz AONOIOROLLXNKA-WOHXPGPCSA-N 1 0 435.544 2.811 1 30 IFEFRO C=CC[C@H](C(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H]([NH3+])Cc1cc(F)c(F)cc1F ZINC000014959014 563015993 /nfs/dbraw/zinc/01/59/93/563015993.db2.gz IBMCNISGWCTXGJ-XHDPSFHLSA-N 1 0 447.383 2.819 1 30 IFEFRO COc1ccc(O)c(/C=N/CCCNCC[NH2+]CCC/N=C/c2cc(OC)ccc2O)c1 ZINC000027439356 563042424 /nfs/dbraw/zinc/04/24/24/563042424.db2.gz SGVUZVBFQRTTSJ-XUIWWLCJSA-N 1 0 442.560 2.612 1 30 IFEFRO C=CC[N@@H+](Cc1ccc(C(=O)OC)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043070554 563118102 /nfs/dbraw/zinc/11/81/02/563118102.db2.gz OKFCXJQKVWKHNU-QHCPKHFHSA-N 1 0 442.466 2.919 1 30 IFEFRO N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2CCN(C(=O)c3ccccc3Cl)C2=O)cc1 ZINC000072174989 563165316 /nfs/dbraw/zinc/16/53/16/563165316.db2.gz HPSGNYRPLZTKLH-NRFANRHFSA-N 1 0 433.899 2.987 1 30 IFEFRO Cc1cc(COc2ccc(NC(=O)[C@H]3CC[NH2+]C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000013587724 562995786 /nfs/dbraw/zinc/99/57/86/562995786.db2.gz VVYSJNRLNVGHLZ-SFTDATJTSA-N 1 0 434.496 2.792 1 30 IFEFRO N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(N4CC[NH2+]CC4)cc3)cc2)CCCCC1 ZINC000013676336 563000457 /nfs/dbraw/zinc/00/04/57/563000457.db2.gz ZDEDZSBCUXOIBZ-UHFFFAOYSA-N 1 0 445.567 2.836 1 30 IFEFRO COCC[NH2+]CCN1c2cc(F)ccc2N2CCC(=O)C(C(=O)Nc3ccccc3F)=C12 ZINC000013817134 563009509 /nfs/dbraw/zinc/00/95/09/563009509.db2.gz HYSCJLAJBAMWFN-UHFFFAOYSA-N 1 0 442.466 2.650 1 30 IFEFRO C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(C#N)c4)CC3)cc2)CC[NH2+]1 ZINC000034850367 563088310 /nfs/dbraw/zinc/08/83/10/563088310.db2.gz BVWALIIZZWACOM-FQEVSTJZSA-N 1 0 431.584 2.998 1 30 IFEFRO CN1CC[NH+](CCCn2c(CCc3ccccc3)nc3cc(/C=C/C(=O)NO)ccc32)CC1 ZINC000038335459 563097513 /nfs/dbraw/zinc/09/75/13/563097513.db2.gz MYQSRLPEWMYXIC-JLHYYAGUSA-N 1 0 447.583 2.978 1 30 IFEFRO CCOC(=O)/C=C/c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CC[N@@H+]1C ZINC000095591443 563190291 /nfs/dbraw/zinc/19/02/91/563190291.db2.gz OYVWHFRDNREIIJ-APQOQPOSSA-N 1 0 427.497 2.594 1 30 IFEFRO C[C@@H](CO)N1C[C@H](C)[C@H](C[NH+](C)C)Oc2cc(C#CC3CCCCC3)ccc2S1(=O)=O ZINC000095714487 563194374 /nfs/dbraw/zinc/19/43/74/563194374.db2.gz FHGDTQUUOJREOP-YDHSSHFGSA-N 1 0 448.629 2.949 1 30 IFEFRO C=CC[N+]12CC[C@@]34c5cc(OC)c(OC)cc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54 ZINC000027518027 717114535 /nfs/dbraw/zinc/11/45/35/717114535.db2.gz AONOIOROLLXNKA-NZKWEKDOSA-N 1 0 435.544 2.811 1 30 IFEFRO CNC(=[NH2+])Nc1cc(CCC=CC(=O)CCc2ccc(O)c(OC)c2)cc(OCO)c1O ZINC000085597096 291344019 /nfs/dbraw/zinc/34/40/19/291344019.db2.gz AGFITRVQMPHHHW-GQCTYLIASA-N 1 0 443.500 2.692 1 30 biogenic,in-vitro IFEFRO N#Cc1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc5c(c4)C[C@H](C(N)=O)O5)CC3)c2c1 ZINC000013582554 562994777 /nfs/dbraw/zinc/99/47/77/562994777.db2.gz URVHPPHCKCBHLS-RUZDIDTESA-N 1 0 443.551 2.973 1 30 IFEFRO Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)OCCc1ccc(S(N)(=O)=O)cc1 ZINC000013804464 563008331 /nfs/dbraw/zinc/00/83/31/563008331.db2.gz KIKHTCFDBCCKPP-UHFFFAOYSA-N 1 0 425.530 2.691 1 30 IFEFRO Cn1nc(-c2cccc(Cl)c2Cl)cc1C1CCN(C(=O)NCCNC(N)=[NH2+])CC1 ZINC000028132323 563051390 /nfs/dbraw/zinc/05/13/90/563051390.db2.gz CLKQBBZAIBQDPZ-UHFFFAOYSA-N 1 0 438.363 2.556 1 30 IFEFRO CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc2C1[N+](C)=O ZINC000028956047 563070255 /nfs/dbraw/zinc/07/02/55/563070255.db2.gz IPMKXUPPEBQHQL-LCUIJRPUSA-N 1 0 436.508 2.705 1 30 IFEFRO N#Cc1ccc(C[N@H+]2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1 ZINC000029125950 563074449 /nfs/dbraw/zinc/07/44/49/563074449.db2.gz GHNMANZUSKEQAU-LJQANCHMSA-N 1 0 430.430 2.698 1 30 IFEFRO CC(C)(CC(=O)NCCc1ccc(Cl)c(Cl)c1)[NH2+]CC(=O)N1CCC[C@H]1C#N ZINC000036310900 563092669 /nfs/dbraw/zinc/09/26/69/563092669.db2.gz AIIBJXVJEZDHSD-HNNXBMFYSA-N 1 0 425.360 2.925 1 30 IFEFRO C/[NH+]=C(/SCc1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000045349417 563132075 /nfs/dbraw/zinc/13/20/75/563132075.db2.gz URCGCLUKNULOKJ-FMQUCBEESA-N 1 0 434.543 2.820 1 30 IFEFRO Cc1cc(COc2ccc(NC(=O)[C@H]3[NH2+]CCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000013587730 562995797 /nfs/dbraw/zinc/99/57/97/562995797.db2.gz JNLVNYQWIZOKGL-UNMCSNQZSA-N 1 0 434.496 2.934 1 30 IFEFRO C=CCOc1cc(C)c(C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)NCCCc2ccccc2)c(C)c1 ZINC000013735520 563002322 /nfs/dbraw/zinc/00/23/22/563002322.db2.gz CUHPPIMVEZCFHU-YKSBVNFPSA-N 1 0 437.584 2.992 1 30 IFEFRO O=C(NO)[C@H]1C[C@H]([NH+]2CCCCC2)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1 ZINC000013835744 563012211 /nfs/dbraw/zinc/01/22/11/563012211.db2.gz KJBQTISDZZFFDE-LAUBAEHRSA-N 1 0 445.541 2.602 1 30 IFEFRO [NH3+][C@@H](CS)C(=O)Nc1ccc(NC(=O)C(=O)c2ccccc2)c(C(=O)c2ccccc2)c1 ZINC000013863778 563013484 /nfs/dbraw/zinc/01/34/84/563013484.db2.gz PWZGAZSWAVWKTN-IBGZPJMESA-N 1 0 447.516 2.935 1 30 IFEFRO C[NH+](CCCn1c(N)nc2cc(C#N)ccc21)CCCn1c(N)nc2cc(C#N)ccc21 ZINC000029403995 563079461 /nfs/dbraw/zinc/07/94/61/563079461.db2.gz ATWHLYMQEVYIHL-UHFFFAOYSA-N 1 0 427.516 2.706 1 30 IFEFRO C=CCc1ccc(O[C@@H](C)C(=O)NCCNC(=O)C2=CC(C)(C)[NH2+]C2(C)C)c(OC)c1 ZINC000040466388 563103952 /nfs/dbraw/zinc/10/39/52/563103952.db2.gz KHBADMKWHUXDLN-INIZCTEOSA-N 1 0 429.561 2.510 1 30 IFEFRO C=CCc1ccc(O[C@@H](C)C(=O)NCCCNC(=O)C2=CC(C)(C)[NH2+]C2(C)C)c(OC)c1 ZINC000040632045 563105620 /nfs/dbraw/zinc/10/56/20/563105620.db2.gz MVADJXLFANUSQQ-KRWDZBQOSA-N 1 0 443.588 2.900 1 30 IFEFRO CC(C)C[C@H](NC(=O)c1ccc(-c2ccc(N3CC[NH2+]CC3)cc2)cc1)C(=O)NCC#N ZINC000040934480 563112460 /nfs/dbraw/zinc/11/24/60/563112460.db2.gz BMZLFTIZKLRANQ-QHCPKHFHSA-N 1 0 433.556 2.547 1 30 IFEFRO C[NH+]1CCN(c2ccc(Nc3nccc(-c4ccc(C(=O)NCC#N)cc4)n3)cc2)CC1 ZINC000053213695 563141256 /nfs/dbraw/zinc/14/12/56/563141256.db2.gz JWNVJLOTJWLIAA-UHFFFAOYSA-N 1 0 427.512 2.892 1 30 IFEFRO N#CC1(c2ccccn2)CC[NH+](Cc2cc(C(=O)N3CCCC3)c(=O)n3ccccc23)CC1 ZINC000095563694 563183015 /nfs/dbraw/zinc/18/30/15/563183015.db2.gz ASAKPTPDFNXOQN-UHFFFAOYSA-N 1 0 441.535 2.988 1 30 IFEFRO COC(=O)/C(C)=C/c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CC[N@@H+]1C ZINC000095588663 563189431 /nfs/dbraw/zinc/18/94/31/563189431.db2.gz NWZKJSBMTRQFIP-LJVGLYSRSA-N 1 0 427.497 2.594 1 30 IFEFRO CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc2C1[N+](C)=O ZINC000101119859 581098672 /nfs/dbraw/zinc/09/86/72/581098672.db2.gz IPMKXUPPEBQHQL-SHHOIMCASA-N 1 0 436.508 2.705 1 30 IFEFRO C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\O[C@@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1 ZINC000008035668 562948996 /nfs/dbraw/zinc/94/89/96/562948996.db2.gz KQXSFYAQHUEZEC-SEVCIJKJSA-N 1 0 442.564 2.909 1 30 IFEFRO CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)NCc1ccc(S(N)(=O)=O)cc1 ZINC000013804313 563008186 /nfs/dbraw/zinc/00/81/86/563008186.db2.gz BVSCWXZTICUIDI-UHFFFAOYSA-O 1 0 438.573 2.730 1 30 IFEFRO C#CCNc1cccc([C@@H](O)C[NH2+][C@H](C)Cc2c[nH]c3c2cccc3OS(C)(=O)=O)c1 ZINC000028345562 563053067 /nfs/dbraw/zinc/05/30/67/563053067.db2.gz QVLDBBYLIGGRRQ-IERDGZPVSA-N 1 0 441.553 2.806 1 30 IFEFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccccc4C#N)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950363 563069466 /nfs/dbraw/zinc/06/94/66/563069466.db2.gz HZHOVOHGWFXBLL-TZBSWOFLSA-N 1 0 444.579 2.951 1 30 IFEFRO Cc1ccc(-c2cc(CN(Cc3ccccc3)[C@H](CCCNC(N)=[NH2+])C(N)=O)no2)cc1 ZINC000029564326 563082461 /nfs/dbraw/zinc/08/24/61/563082461.db2.gz ZEKPLXSHFVAEFO-OAQYLSRUSA-N 1 0 434.544 2.560 1 30 IFEFRO CC#CCn1c(=O)c2c(ccn2Cc2ccc3ccccc3n2)nc1N1CCC[C@@H]([NH3+])C1 ZINC000095604945 563193877 /nfs/dbraw/zinc/19/38/77/563193877.db2.gz VEPDLGSWJNNAKC-LJQANCHMSA-N 1 0 426.524 2.745 1 30 IFEFRO CCCC#Cc1ccc2c(c1)O[C@H](C[N@H+](C)CCC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095605392 563193976 /nfs/dbraw/zinc/19/39/76/563193976.db2.gz QHWLIZCWAQDHMN-XQBPLPMBSA-N 1 0 436.618 2.949 1 30 IFEFRO C=CC[C@@H](C(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H]([NH3+])Cc1cc(F)c(F)cc1F ZINC000014959011 563015999 /nfs/dbraw/zinc/01/59/99/563015999.db2.gz IBMCNISGWCTXGJ-IAQYHMDHSA-N 1 0 447.383 2.819 1 30 IFEFRO C[NH+]1CCN(c2cccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)c2)CC1 ZINC000014972098 563016618 /nfs/dbraw/zinc/01/66/18/563016618.db2.gz LCGRTAPRJZMTIT-UHFFFAOYSA-N 1 0 435.576 2.531 1 30 IFEFRO C[NH+]1CCN(c2ccc(CCNC(=O)c3cnc(C#N)nc3NC3CCCCC3)cc2)CC1 ZINC000014972076 563016631 /nfs/dbraw/zinc/01/66/31/563016631.db2.gz DNXUCHBIMIYWNQ-UHFFFAOYSA-N 1 0 447.587 2.817 1 30 IFEFRO Cc1cc(OCCCN=NC(N)=[NH2+])cc(OS(=O)(=O)c2ccccc2C(F)(F)F)c1 ZINC000027313397 563041338 /nfs/dbraw/zinc/04/13/38/563041338.db2.gz RXLDFEBWIZLQDB-HCBMXOAHSA-N 1 0 444.435 2.810 1 30 IFEFRO [NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)C(F)(F)F)C1)Cc1cc(F)ccc1F ZINC000028108841 563050816 /nfs/dbraw/zinc/05/08/16/563050816.db2.gz VUTIVMAWRPGHLK-LLVKDONJSA-N 1 0 439.335 2.513 1 30 IFEFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(C#N)cc4)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950364 563069532 /nfs/dbraw/zinc/06/95/32/563069532.db2.gz GVDMRBUYVYGHQH-TZBSWOFLSA-N 1 0 444.579 2.951 1 30 IFEFRO Cc1ccc(S(=O)(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])N[C@@H](C[NH2+]C(C)C)CC3)cc1 ZINC000029394171 563079051 /nfs/dbraw/zinc/07/90/51/563079051.db2.gz VZNSSFVDXPKNIY-BYWZACNXSA-N 1 0 445.545 2.940 1 30 IFEFRO Cc1ccc(-c2cc(CN(Cc3ccccc3)[C@@H](CCCNC(N)=[NH2+])C(N)=O)no2)cc1 ZINC000029564322 563082504 /nfs/dbraw/zinc/08/25/04/563082504.db2.gz ZEKPLXSHFVAEFO-NRFANRHFSA-N 1 0 434.544 2.560 1 30 IFEFRO [NH3+][C@@H](CNC(=O)[C@H](CS)NC(=O)c1ccc(Cl)cc1Cl)Cc1ccccc1 ZINC000040953755 563114365 /nfs/dbraw/zinc/11/43/65/563114365.db2.gz ZYZSOJHQXNSILJ-PBHICJAKSA-N 1 0 426.369 2.708 1 30 IFEFRO CO[C@@H]1[C@H](OC(=O)N[C@H]2C[NH+]3CCC2CC3)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C ZINC000045302105 563129394 /nfs/dbraw/zinc/12/93/94/563129394.db2.gz MPKPPKTWWFWSBA-WUAZERAISA-N 1 0 434.577 2.883 1 30 IFEFRO CCS(=O)(=O)N1CCCC[N@@H+]2[C@H](CO)[C@H](c3ccc(-c4cccc(C#N)c4)cc3)[C@H]2C1 ZINC000095874031 563194695 /nfs/dbraw/zinc/19/46/95/563194695.db2.gz NRNIUUYALMVCJX-WXFUMESZSA-N 1 0 439.581 2.799 1 30 IFEFRO CCS(=O)(=O)N1CCCC[N@H+]2[C@@H](C1)[C@H](c1ccc(-c3cccc(C#N)c3)cc1)[C@H]2CO ZINC000095874032 563194750 /nfs/dbraw/zinc/19/47/50/563194750.db2.gz NRNIUUYALMVCJX-VXNXHJTFSA-N 1 0 439.581 2.799 1 30 IFEFRO Cc1cc(O)c2c(=O)c3c(cc-2o1)O[C@@](C)(C1CC[NH2+]CC1)[C@H](OC(=O)[C@@]1(C)O[C@@H]1C)C3 ZINC000085594150 291348160 /nfs/dbraw/zinc/34/81/60/291348160.db2.gz WSPXTELNVHBSFN-ZLWWUYCKSA-N 1 0 443.496 2.589 1 30 biogenic,in-vitro IFEFRO N#Cc1c2ncnc(N3CC[NH+](CCc4cccc([N+](=O)[O-])c4)CC3)c2n2c1CCCC2 ZINC000013559630 562993954 /nfs/dbraw/zinc/99/39/54/562993954.db2.gz JONDDYSAXIINNC-UHFFFAOYSA-N 1 0 431.500 2.912 1 30 IFEFRO CSc1ncccc1C(=O)N1CC[C@H]([NH2+]Cc2cncn2Cc2ccc(C#N)cc2)C1 ZINC000013863875 563013418 /nfs/dbraw/zinc/01/34/18/563013418.db2.gz FPBHGUQIJSLDCS-IBGZPJMESA-N 1 0 432.553 2.924 1 30 IFEFRO CC(=O)NCc1ccc(-c2csc(NC(=[NH2+])NCCc3ccccc3NC(C)=O)n2)o1 ZINC000026734816 563036133 /nfs/dbraw/zinc/03/61/33/563036133.db2.gz MRSHJFIKDRGPSC-UHFFFAOYSA-N 1 0 440.529 2.776 1 30 IFEFRO C[C@@]1(c2ccc(F)cc2)CC(=O)N(CCCC[NH+]2CCN(c3ncccc3C#N)CC2)C1=O ZINC000029249250 563077321 /nfs/dbraw/zinc/07/73/21/563077321.db2.gz NSYFXMURKJWXBZ-VWLOTQADSA-N 1 0 449.530 2.711 1 30 IFEFRO CN(C[C@@H]1CCCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F)c1ccc(C#N)cn1 ZINC000043063039 563117732 /nfs/dbraw/zinc/11/77/32/563117732.db2.gz XEFAKHLQYOJTSO-SJORKVTESA-N 1 0 431.462 2.758 1 30 IFEFRO N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2CCN(C(=O)c3ccccc3Cl)C2=O)cc1 ZINC000072174990 563165306 /nfs/dbraw/zinc/16/53/06/563165306.db2.gz HPSGNYRPLZTKLH-OAQYLSRUSA-N 1 0 433.899 2.987 1 30 IFEFRO CCS(=O)(=O)N1CCCC[N@H+]2[C@@H](C1)[C@@H](c1ccc(-c3cccc(C#N)c3)cc1)[C@H]2CO ZINC000095874033 563194782 /nfs/dbraw/zinc/19/47/82/563194782.db2.gz NRNIUUYALMVCJX-RBZQAINGSA-N 1 0 439.581 2.799 1 30 IFEFRO CC[NH2+]C[C@@](O)(CCCCCCC[C@H](CC=O)C[C@@H]1CC[C@@H](O)[C@H](C)[NH2+]1)CC(=O)[O-] ZINC000085488225 291342584 /nfs/dbraw/zinc/34/25/84/291342584.db2.gz RJKNKXNEVQQTTH-UKPGDCENSA-N 1 0 428.614 2.629 1 30 biogenic,in-vitro IFEFRO N#Cc1ccc(Cn2cncc2CN(CCC[NH3+])[C@H]2CCN(Cc3ccccc3)C2=O)cc1 ZINC000013863883 563013453 /nfs/dbraw/zinc/01/34/53/563013453.db2.gz NJRTXLQMEKTXLZ-VWLOTQADSA-N 1 0 442.567 2.755 1 30 IFEFRO N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H]1C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C[NH2+]1 ZINC000014948913 563015599 /nfs/dbraw/zinc/01/55/99/563015599.db2.gz NQAJFLKXOPAIAR-XTFGJOLRSA-N 1 0 442.519 2.769 1 30 IFEFRO N#Cc1ccccc1Cn1c2c(nc1N1CCC[C@H]([NH3+])C1)C(=O)N(Cc1ccccc1)C2=O ZINC000014953921 563015747 /nfs/dbraw/zinc/01/57/47/563015747.db2.gz FGFYGPDMGRTRAO-FQEVSTJZSA-N 1 0 440.507 2.527 1 30 IFEFRO Cc1cc(OCCCN=NC(N)=[NH2+])cc(OS(=O)(=O)c2cccc3ccccc32)c1 ZINC000027316323 563041423 /nfs/dbraw/zinc/04/14/23/563041423.db2.gz JYTQOPBDCWNEBZ-YSURURNPSA-N 1 0 426.498 2.944 1 30 IFEFRO COCCCn1c(CN2c3ccccc3/C(=N\OCC[NH+](C)C)C2=O)nc2ccccc21 ZINC000043059515 563117540 /nfs/dbraw/zinc/11/75/40/563117540.db2.gz CTFQBXHJZNQZSG-WNAAXNPUSA-N 1 0 435.528 2.902 1 30 IFEFRO C[NH+]1CCN(c2ccc(Nc3ncc(C#N)c(Nc4ccccc4C(N)=O)n3)cc2)CC1 ZINC000052996403 563140929 /nfs/dbraw/zinc/14/09/29/563140929.db2.gz CMHUUCSQZYWFET-UHFFFAOYSA-N 1 0 428.500 2.686 1 30 IFEFRO CN(O)C(=O)c1cc2c(CCC[NH+]3CCOCC3)cn(Cc3ccc(F)cc3)c2cn1 ZINC000064549636 563155746 /nfs/dbraw/zinc/15/57/46/563155746.db2.gz XLPCZIBBSFMJSC-UHFFFAOYSA-N 1 0 426.492 2.950 1 30 IFEFRO CN(/C(=N\O)c1cccnc1Oc1cccc(N2CCOCC2)c1)C1CC[NH+](C)CC1 ZINC000072184562 563167868 /nfs/dbraw/zinc/16/78/68/563167868.db2.gz ZWBFHRGMVAPCAO-LVWGJNHUSA-N 1 0 425.533 2.872 1 30 IFEFRO CC#CCn1c(=O)c2c(ccn2Cc2ccnc3ccccc23)nc1N1CCC[C@@H]([NH3+])C1 ZINC000095602913 563193274 /nfs/dbraw/zinc/19/32/74/563193274.db2.gz CNEYLOBVMXENIE-LJQANCHMSA-N 1 0 426.524 2.745 1 30 IFEFRO C[NH2+]C[C@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095731933 563194460 /nfs/dbraw/zinc/19/44/60/563194460.db2.gz PTEAFCJBUOPAHG-NJNPRVFISA-N 1 0 434.602 2.606 1 30 IFEFRO C=CCOc1cc(C)c(C[C@@H]([NH3+])C(=O)N[C@H](C)C(=O)NCCCc2ccccc2)c(C)c1 ZINC000028002433 563049271 /nfs/dbraw/zinc/04/92/71/563049271.db2.gz CUHPPIMVEZCFHU-HYBUGGRVSA-N 1 0 437.584 2.992 1 30 IFEFRO Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CC[NH2+]CC3)cc2)c2ccccc2n1 ZINC000034355011 563086209 /nfs/dbraw/zinc/08/62/09/563086209.db2.gz BODLESUVCQEUII-UHFFFAOYSA-N 1 0 448.523 2.870 1 30 in-vitro IFEFRO C=CCc1ccc(O[C@H](C)C(=O)NCCNC(=O)C2=CC(C)(C)[NH2+]C2(C)C)c(OC)c1 ZINC000040466390 563103913 /nfs/dbraw/zinc/10/39/13/563103913.db2.gz KHBADMKWHUXDLN-MRXNPFEDSA-N 1 0 429.561 2.510 1 30 IFEFRO C[NH2+]C[C@@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095569503 563184102 /nfs/dbraw/zinc/18/41/02/563184102.db2.gz PTEAFCJBUOPAHG-SPEDKVCISA-N 1 0 434.602 2.606 1 30 IFEFRO COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC[N@H+](C)CC2)c1 ZINC000095581140 563187475 /nfs/dbraw/zinc/18/74/75/563187475.db2.gz XKQPTZKSRRLZCL-HXUWFJFHSA-N 1 0 444.539 2.704 1 30 IFEFRO CCS(=O)(=O)N1CCCC[N@@H+]2[C@@H](CO)[C@H](c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1 ZINC000095599148 563192365 /nfs/dbraw/zinc/19/23/65/563192365.db2.gz GTXMDGHBTNSPFJ-TZRRMPRUSA-N 1 0 439.581 2.799 1 30 IFEFRO C=CC[N@+]12CC[C@@]34c5cc(OC)c(OC)cc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54 ZINC000253643299 717166786 /nfs/dbraw/zinc/16/67/86/717166786.db2.gz AONOIOROLLXNKA-HGNZUVRXSA-N 1 0 435.544 2.811 1 30 IFEFRO CC#CCn1c(N2CCC[C@H]([NH3+])C2)nc2cnn(Cc3cccc4ccccc43)c(=O)c21 ZINC000011686847 562979098 /nfs/dbraw/zinc/97/90/98/562979098.db2.gz DFITYIQEMIOJGR-FQEVSTJZSA-N 1 0 426.524 2.745 1 30 IFEFRO COc1ccccc1CCNC(=[NH2+])Nc1nc(-c2csc(CNC(C)=O)n2)cs1 ZINC000013558607 562993606 /nfs/dbraw/zinc/99/36/06/562993606.db2.gz QUEFOCYBVWWTRE-UHFFFAOYSA-N 1 0 430.559 2.881 1 30 IFEFRO Cc1cc(COc2ccc(NC(=O)[C@H]3C[NH2+]CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000013587727 562995791 /nfs/dbraw/zinc/99/57/91/562995791.db2.gz BZSVSBCWCXTKOM-SFTDATJTSA-N 1 0 434.496 2.792 1 30 IFEFRO C[C@]1(c2ccc(F)cc2)CC(=O)N(CCCC[NH+]2CCN(c3ncccc3C#N)CC2)C1=O ZINC000029249257 563077317 /nfs/dbraw/zinc/07/73/17/563077317.db2.gz NSYFXMURKJWXBZ-RUZDIDTESA-N 1 0 449.530 2.711 1 30 IFEFRO Cc1ccc(S(=O)(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])N[C@H](C[NH2+]C(C)C)CC3)cc1 ZINC000029394168 563079042 /nfs/dbraw/zinc/07/90/42/563079042.db2.gz VZNSSFVDXPKNIY-KCDOPAPYSA-N 1 0 445.545 2.940 1 30 IFEFRO CC(C)N1C(=O)C(=O)N=C1NC(=NCC[NH+]1CCCC1)Nc1ccc(Cl)c(Cl)c1 ZINC000066079796 563157902 /nfs/dbraw/zinc/15/79/02/563157902.db2.gz OZGLZRQKRUMHOU-UHFFFAOYSA-N 1 0 439.347 2.580 1 30 IFEFRO CC#CCn1c(=O)c2c(ccn2Cc2ccc3ccc(F)cc3n2)nc1N1CCC[C@@H]([NH3+])C1 ZINC000095601825 563192946 /nfs/dbraw/zinc/19/29/46/563192946.db2.gz ZWUFOBUIJVFUOB-LJQANCHMSA-N 1 0 444.514 2.884 1 30 IFEFRO C[C@@H](CO)N1C[C@H](C)[C@@H](C[NH+](C)C)Oc2cc(C#CC3CCCCC3)ccc2S1(=O)=O ZINC000095714494 563194383 /nfs/dbraw/zinc/19/43/83/563194383.db2.gz FHGDTQUUOJREOP-SFYKDHMMSA-N 1 0 448.629 2.949 1 30 IFEFRO N#Cc1c2ncnc(N3CC[NH+](CCc4ccc([N+](=O)[O-])cc4)CC3)c2n2c1CCCC2 ZINC000013559631 562993997 /nfs/dbraw/zinc/99/39/97/562993997.db2.gz NWDZIFVRECEPHK-UHFFFAOYSA-N 1 0 431.500 2.912 1 30 IFEFRO COc1ccc(/C=N/CCCNCC[NH2+]CCC/N=C/c2ccc(OC)cc2O)c(O)c1 ZINC000027442400 563042462 /nfs/dbraw/zinc/04/24/62/563042462.db2.gz XEUDCPIHSXEGIC-XUIWWLCJSA-N 1 0 442.560 2.612 1 30 IFEFRO CC#CCn1c(C(=O)NCc2cccc3ccccc32)c(C#N)nc1N1CCC[C@@H]([NH3+])C1 ZINC000029044218 563072455 /nfs/dbraw/zinc/07/24/55/563072455.db2.gz NWOILSZVUJOLQK-HXUWFJFHSA-N 1 0 426.524 2.789 1 30 IFEFRO N[NH+]=C(N)c1ccc2c(c1)C1(CO2)CCN(C(=O)c2ccc(C#Cc3ccccc3)o2)CC1 ZINC000029126538 563074667 /nfs/dbraw/zinc/07/46/67/563074667.db2.gz UKPJDSIWDIDAMT-UHFFFAOYSA-N 1 0 440.503 2.825 1 30 IFEFRO Cc1cc(COc2ccc(C(=O)NCC3(C(=O)NO)CC[NH2+]CC3)cc2)c2ccccc2n1 ZINC000036351982 563093436 /nfs/dbraw/zinc/09/34/36/563093436.db2.gz SKOOTXQZWQKIPT-UHFFFAOYSA-N 1 0 448.523 2.727 1 30 IFEFRO COc1ccc(NC(=O)[C@H](Cc2ccc(OCC(=O)NO)cc2)[NH2+]Cc2ccccc2)cc1 ZINC000072176979 563165856 /nfs/dbraw/zinc/16/58/56/563165856.db2.gz VFNKUAGUHZZXCL-QHCPKHFHSA-N 1 0 449.507 2.919 1 30 IFEFRO