smiles stringlengths 11 107 | zinc_id int64 1.05k 2.36B | inchikey stringlengths 27 27 | mwt float64 250 567 | logp float64 -0.5 6.52 | reactive int64 0 0 | purchasable int64 10 10 | tranche_name stringclasses 1 value | features stringclasses 12 values | canonsmiles stringlengths 11 110 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 11 55 | scaffold stringlengths 0 52 | rdkit_WT float64 250 567 | rdkit_MR float64 32.9 152 | rdkit_LogP float64 -0.5 6.52 | rdkit_HA float64 0 10 | rdkit_HD float64 0 6 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COC[C@H](CNCCN1CCOCC1)CC(C)C | 2,073,164,181 | SCAUGQSJDVWNJQ-AWEZNQCLSA-N | 258.406 | 1.217 | 0 | 10 | CDAE | null | COC[C@H](CNCCN1CCOCC1)CC(C)C | true | CCCC(CCCCC1CCCCC1)CC(C)C | C1COCCN1 | 258.406 | 74.9497 | 1.2169 | 4 | 1 |
OCCn1cc(CNC[C@@H]2CCCCS2)cn1 | 158,076,837 | VTQBTWDZCMPVQB-LBPRGKRZSA-N | 255.387 | 1.251 | 0 | 10 | CDAE | null | OCCn1cc(CNC[C@@H]2CCCCS2)cn1 | true | CCCC1CCC(CCCC2CCCCC2)C1 | c1n[nH]cc1CNCC1CCCCS1 | 255.387 | 71.1165 | 1.2507 | 5 | 2 |
CCOC1CN(C(=O)C(=O)Nc2ccc(C)c(CC)c2)C1 | 344,256,244 | WPTXPYLQGHYOOP-UHFFFAOYSA-N | 290.363 | 1.743 | 0 | 10 | CDAE | null | CCOC1CN(C(=O)C(=O)Nc2ccc(C)c(CC)c2)C1 | true | CCCC1CC(C(C)C(C)CC2CCC(C)C(CC)C2)C1 | O=C(Nc1ccccc1)C(=O)N1CCC1 | 290.363 | 81.1807 | 1.74322 | 3 | 1 |
CC[C@](C)(N)C(=O)N(C)[C@@H]1CCOCC12CCCC2 | 2,133,269,591 | PKIINPOHIUDGGC-OCCSQVGLSA-N | 268.401 | 1.922 | 0 | 10 | CDAE | null | CC[C@](C)(N)C(=O)N(C)[C@@H]1CCOCC12CCCC2 | true | CCC(C)(C)C(C)C(C)C1CCCCC12CCCC2 | C1CCC2(C1)CCCOC2 | 268.401 | 75.7784 | 1.9215 | 3 | 1 |
CN(C)CC[C@H](N)C(=O)N1CCC[C@@]1(C)P(C)(C)=O | 2,125,188,209 | UQBIBKYVICUHPD-WCQYABFASA-N | 289.36 | 1.227 | 0 | 10 | CDAE | null | CN(C)CC[C@H](N)C(=O)N1CCC[C@@]1(C)P(C)(C)=O | true | CC(C)CCC(C)C(C)C1CCCC1(C)C(C)(C)C | C1CCNC1 | 289.36 | 79.9529 | 1.2267 | 4 | 1 |
CN1C[C@H](NC(=O)Nc2ccc(C(F)F)nc2)CC1=O | 667,637,608 | ZFOOQGAPBIDVIQ-MRVPVSSYSA-N | 284.266 | 1.371 | 0 | 10 | CDAE | null | CN1C[C@H](NC(=O)Nc2ccc(C(F)F)nc2)CC1=O | true | CC(CC1CCC(C(C)C)CC1)CC1CC(C)C(C)C1 | O=C1CC(NC(=O)Nc2cccnc2)CN1 | 284.266 | 67.3904 | 1.3714 | 3 | 2 |
C[C@H]1C[C@H](COC[C@@H]2CC[C@H](CN)OC2)C[C@@H](C)O1 | 2,264,682,032 | PDPSYSLKKZKUFM-AIEDFZFUSA-N | 271.401 | 1.961 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](COC[C@@H]2CC[C@H](CN)OC2)C[C@H](C)O1 | false | CCC1CCC(CCCC2CC(C)CC(C)C2)CC1 | C1COCC(COCC2CCOCC2)C1 | 271.401 | 75.0704 | 1.9605 | 4 | 1 |
C[C@H](C[C@@H]1CCOC1)N[C@H]1CCN([C@@H]2CCOC2)C1 | 2,116,467,560 | HYACDLMEMLWIEX-CBBWQLFWSA-N | 268.401 | 1.254 | 0 | 10 | CDAE | null | C[C@H](C[C@@H]1CCOC1)N[C@H]1CCN([C@@H]2CCOC2)C1 | true | CC(CC1CCCC1)CC1CCC(C2CCCC2)C1 | C(CC1CCOC1)NC1CCN(C2CCOC2)C1 | 268.401 | 75.3427 | 1.2543 | 4 | 1 |
CO[C@@H]1CC[C@@H]1CCN1CCCN(C[C@@H](C)N)CC1 | 2,130,351,167 | CXZJUFVAGAXRAZ-RBSFLKMASA-N | 269.433 | 1.156 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@@H]1CCN1CCCN(C[C@@H](C)N)CC1 | true | CCC1CCC1CCC1CCCC(CC(C)C)CC1 | C1CC(CCN2CCCNCC2)C1 | 269.433 | 79.2844 | 1.1564 | 4 | 1 |
COC1(C(F)F)CC(C(=O)N(CCCO)C2CC2)C1 | 2,343,091,430 | IMVOJQUBJGIWSZ-UHFFFAOYSA-N | 277.311 | 1.42 | 0 | 10 | CDAE | null | COC1(C(F)F)CC(C(=O)N(CCCO)C2CC2)C1 | true | CCCCC(C1CC1)C(C)C1CC(CC)(C(C)C)C1 | O=C(NC1CC1)C1CCC1 | 277.311 | 64.9058 | 1.4201 | 3 | 1 |
COC[C@](C)(CN(C)C[C@@](C)(N)c1ccccc1)OC | 2,198,142,151 | KXOLWOOCIXNBID-JKSUJKDBSA-N | 280.412 | 1.844 | 0 | 10 | CDAE | null | COC[C@](C)(CN(C)C[C@@](C)(N)c1ccccc1)OC | true | CCCC(C)(CC)CC(C)CC(C)(C)C1CCCCC1 | c1ccccc1 | 280.412 | 82.7684 | 1.8438 | 4 | 1 |
C[C@@H]1CC[C@H](O)[C@@H](OCC[C@@H]2CCS(=O)(=O)C2)C1 | 2,043,752,290 | LTWVMTZSVBGHDW-NDBYEHHHSA-N | 276.398 | 1.377 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](O)[C@@H](OCC[C@@H]2CCS(=O)(=O)C2)C1 | true | CC1CCC(C)C(CCCC2CCC(C)(C)C2)C1 | O=S1(=O)CCC(CCOC2CCCCC2)C1 | 276.398 | 70.1396 | 1.3773 | 4 | 1 |
Cc1cncc([C@@](C)(C(=O)O)N(C)C2CCCC2)n1 | 2,346,312,607 | FIZRNSBBVWKFLA-AWEZNQCLSA-N | 263.341 | 1.959 | 0 | 10 | CDAE | null | Cc1cncc([C@@](C)(C(=O)O)N(C)C2CCCC2)n1 | true | CC1CCCC(C(C)(C(C)C)C(C)C2CCCC2)C1 | c1cnc(CNC2CCCC2)cn1 | 263.341 | 71.7758 | 1.95922 | 4 | 1 |
CC(C)N1CCO[C@H](CN(C)[C@@H]2CC[C@H]3C[C@@H]32)C1 | 2,046,853,755 | KRVZVRIVZYMVNT-LJISPDSOSA-N | 252.402 | 1.826 | 0 | 10 | CDAE | null | CC(C)N1CCO[C@H](CN(C)[C@@H]2CC[C@H]3C[C@@H]32)C1 | true | CC(C)C1CCCC(CC(C)C2CCC3CC32)C1 | C1COC(CNC2CCC3CC32)CN1 | 252.402 | 73.698 | 1.8259 | 3 | 0 |
CCC[C@@H]1COCCN1[C@H](C)C[C@](C)(NCC)C(=O)O | 2,170,342,009 | OBLUYDWQBCJTIU-NFAWXSAZSA-N | 286.416 | 1.719 | 0 | 10 | CDAE | null | CCC[C@@H]1COCCN1[C@H](C)C[C@](C)(NCC)C(=O)O | true | CCCC1CCCCC1C(C)CC(C)(CCC)C(C)C | C1COCCN1 | 286.416 | 80.0175 | 1.7187 | 4 | 2 |
COC(=O)[C@H](NC[C@H]1CCCO1)[C@H]1C[C@@H]2CC[C@@H]2C1 | 2,134,943,869 | BPTAYZJHFXNMNF-XVIXHAIJSA-N | 267.369 | 1.733 | 0 | 10 | CDAE | null | COC(=O)[C@H](NC[C@H]1CCCO1)[C@@H]1C[C@H]2CC[C@H]2C1 | false | CCC(C)C(CCC1CCCC1)C1CC2CCC2C1 | C1COC(CNCC2CC3CCC3C2)C1 | 267.369 | 71.7187 | 1.7328 | 4 | 1 |
COc1nc([C@](C)(C[C@H]2CCCO2)OCCN)cs1 | 2,276,767,579 | NRTNBGJNCPBWGQ-MFKMUULPSA-N | 286.397 | 1.911 | 0 | 10 | CDAE | null | COc1nc([C@](C)(C[C@H]2CCCO2)OCCN)cs1 | true | CCCCC(C)(CC1CCCC1)C1CCC(CC)C1 | c1nc(CCC2CCCO2)cs1 | 286.397 | 74.6154 | 1.9113 | 6 | 1 |
CC(C)(C)OC(=O)Nc1c[nH]nc1[C@H]1CCNC(=O)C1 | 1,952,695,838 | MIFKJBMKNOFXTK-QMMMGPOBSA-N | 280.328 | 1.75 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)Nc1c[nH]nc1[C@H]1CCNC(=O)C1 | true | CC1CCCC(C2CCCC2CC(C)CC(C)(C)C)C1 | O=C1CC(c2cc[nH]n2)CCN1 | 280.328 | 73.4291 | 1.7503 | 4 | 3 |
C[C@H](NC(=O)c1ccncc1)[C@@H](C)NC(=O)CC(C)(F)F | 1,426,404,743 | RUKHHQIQTWQIEQ-ZJUUUORDSA-N | 299.321 | 1.75 | 0 | 10 | CDAE | null | C[C@H](NC(=O)c1ccncc1)[C@@H](C)NC(=O)CC(C)(F)F | true | CC(CC(C)C(C)CC(C)C1CCCCC1)CC(C)(C)C | c1ccncc1 | 299.321 | 74.0079 | 1.7499 | 3 | 2 |
CC[C@H]1CCOC[C@H]1N(C)CC1(C(N)=S)CC1 | 1,947,216,167 | OUMLIXZCGYCWRO-WDEREUQCSA-N | 256.415 | 1.8 | 0 | 10 | CDAE | null | CC[C@H]1CCOC[C@H]1N(C)CC1(C(N)=S)CC1 | true | CCC1CCCCC1C(C)CC1(C(C)C)CC1 | C1COCC(NCC2CC2)C1 | 256.415 | 74.0874 | 1.7996 | 3 | 1 |
C[C@H]1CC[C@@H](CO)CN1C(=O)c1cccc(O)n1 | 688,682,768 | FXYUEMDSLJLCPR-VHSXEESVSA-N | 250.298 | 1.02 | 0 | 10 | CDAE | null | C[C@H]1CC[C@@H](CO)CN1C(=O)c1cccc(O)n1 | true | CCC1CCC(C)C(C(C)C2CCCC(C)C2)C1 | O=C(c1ccccn1)N1CCCCC1 | 250.298 | 66.2101 | 1.0202 | 4 | 2 |
O=C(N[C@]1(C(=O)O)C[C@H]2CCC[C@@H]21)N1C[C@H]2C=C[C@H]1C2 | 2,288,270,859 | PJXVMYIVRYHUNI-NKSTYXRASA-N | 276.336 | 1.6 | 0 | 10 | CDAE | null | O=C(N[C@]1(C(=O)O)C[C@H]2CCC[C@@H]21)N1C[C@H]2C=C[C@H]1C2 | true | CC(CC1(C(C)C)CC2CCCC21)C1CC2CCC1C2 | O=C(NC1CC2CCCC21)N1CC2C=CC1C2 | 276.336 | 72.0875 | 1.5997 | 2 | 2 |
CC1(C)CC(CNC[C@H](O)CNC(=O)c2ccoc2)C1 | 1,392,346,347 | AKCOQVGWULKVII-ZDUSSCGKSA-N | 280.368 | 1.396 | 0 | 10 | CDAE | null | CC1(C)CC(CNC[C@H](O)CNC(=O)c2ccoc2)C1 | true | CC(CCCC1CC(C)(C)C1)CCC(C)C1CCCC1 | O=C(NCCCNCC1CCC1)c1ccoc1 | 280.368 | 76.4227 | 1.3961 | 4 | 3 |
CCSCCOC(=O)Cc1ccc(C(N)=O)nc1 | 860,348,960 | BSYNKNJIMZRJSZ-UHFFFAOYSA-N | 268.338 | 1.019 | 0 | 10 | CDAE | null | CCSCCOC(=O)Cc1ccc(C(N)=O)nc1 | true | CCCCCCC(C)CC1CCC(C(C)C)CC1 | c1ccncc1 | 268.338 | 70.4169 | 1.0193 | 5 | 1 |
N[C@@H](CC12COCC(C1)C2)[C@@]1(O)[C@H]2C=CC[C@H]1CC2 | 2,228,065,386 | CVWIBCKEDUGICB-GNERQKCESA-N | 263.381 | 1.848 | 0 | 10 | CDAE | null | N[C@@H](CC12COCC(C1)C2)[C@]1(O)[C@H]2CC=C[C@H]1CC2 | false | CC(CC12CCCC(C1)C2)C1(C)C2CCCC1CC2 | C1=CC2CCC(C1)C2CCC12COCC(C1)C2 | 263.381 | 73.4892 | 1.8476 | 3 | 2 |
Cc1nnc(C(=O)OC[C@@H]2C[C@@H](C(C)C)C(=O)O2)o1 | 1,852,568,797 | MUEULESUHLTFPV-IUCAKERBSA-N | 268.269 | 1.123 | 0 | 10 | CDAE | null | Cc1nnc(C(=O)OC[C@@H]2C[C@@H](C(C)C)C(=O)O2)o1 | true | CC1CCC(C(C)CCC2CC(C)C(C(C)C)C2)C1 | O=C1CCC(COC(=O)c2nnco2)O1 | 268.269 | 62.1425 | 1.12252 | 7 | 0 |
CO[C@@H]1C[C@H](N)[C@@H](CN(C)[C@H](C)C2CCC2)[C@H]1OC | 2,329,811,010 | RLUBCBFFAUZPRA-TVKJYDDYSA-N | 270.417 | 1.484 | 0 | 10 | CDAE | null | CO[C@@H]1[C@H](CN(C)[C@H](C)C2CCC2)[C@@H](N)C[C@H]1OC | false | CCC1CC(C)C(CC(C)C(C)C2CCC2)C1CC | C1CCC(CNCC2CCC2)C1 | 270.417 | 77.1094 | 1.484 | 4 | 1 |
C[C@H]1CCOC[C@]1(O)C(=O)c1cn2c(n1)CCCC2 | 2,096,193,868 | BMAATOMZYYMFNP-IINYFYTJSA-N | 264.325 | 1.19 | 0 | 10 | CDAE | null | C[C@H]1CCOC[C@]1(O)C(=O)c1cn2c(n1)CCCC2 | true | CC1CCCCC1(C)C(C)C1CC2CCCCC2C1 | O=C(c1cn2c(n1)CCCC2)C1CCCOC1 | 264.325 | 69.0453 | 1.1896 | 5 | 1 |
CC[C@@H](CCC(F)(F)F)NC(=O)[C@@H]1CNC2(CC2)CO1 | 2,183,960,071 | PVSUMOMBYKMVRZ-UWVGGRQHSA-N | 294.317 | 1.745 | 0 | 10 | CDAE | null | CC[C@@H](CCC(F)(F)F)NC(=O)[C@@H]1CNC2(CC2)CO1 | true | CCC(CCC(C)(C)C)CC(C)C1CCC2(CC1)CC2 | C1COCC2(CC2)N1 | 294.317 | 67.2184 | 1.7447 | 3 | 2 |
N[C@@]1(CC(=O)c2cnn3ccccc23)CCSC1 | 2,036,428,119 | AFJFVZVJKWNLCP-CYBMUJFWSA-N | 261.35 | 1.742 | 0 | 10 | CDAE | null | N[C@@]1(CC(=O)c2cnn3ccccc23)CCSC1 | true | CC(CC1(C)CCCC1)C1CCC2CCCCC21 | O=C(CC1CCSC1)c1cnn2ccccc12 | 261.35 | 72.9999 | 1.7415 | 5 | 1 |
C[C@@H](CC(=O)O)N(C)C(=O)[C@H]1C[C@]1(C)C(F)(F)F | 2,066,571,387 | OSPJIGNBUSXJDY-PJKMHFRUSA-N | 267.247 | 1.897 | 0 | 10 | CDAE | null | C[C@@H](CC(=O)O)N(C)C(=O)[C@H]1C[C@]1(C)C(F)(F)F | true | CC(C)CC(C)C(C)C(C)C1CC1(C)C(C)(C)C | C1CC1 | 267.247 | 56.7538 | 1.8965 | 2 | 1 |
Cc1cc(CN(C)C[C@H]2[C@H]3CC[C@@H](C3)[C@H]2N)ncn1 | 2,141,687,957 | IBEUFPQJWPDRJR-NZBPQXDJSA-N | 260.385 | 1.59 | 0 | 10 | CDAE | null | Cc1cc(CN(C)C[C@H]2[C@H]3CC[C@@H](C3)[C@H]2N)ncn1 | true | CC1CCCC(CC(C)CC2C3CCC(C3)C2C)C1 | c1cc(CNCC2CC3CCC2C3)ncn1 | 260.385 | 75.3994 | 1.59022 | 4 | 1 |
N[C@H]1CN([C@@H]2COC3(CCC3)C2)CC2(CCC2)C1 | 2,058,481,237 | WAADGYNUJAVVLR-OLZOCXBDSA-N | 250.386 | 1.901 | 0 | 10 | CDAE | null | N[C@H]1CN([C@@H]2COC3(CCC3)C2)CC2(CCC2)C1 | true | CC1CC(C2CCC3(CCC3)C2)CC2(CCC2)C1 | C1CN(C2COC3(CCC3)C2)CC2(C1)CCC2 | 250.386 | 71.3884 | 1.9013 | 3 | 1 |
CCN(CC)C[C@H](C)NC(=O)[C@@H]1CNCC12CCCC2 | 1,964,325,469 | MNOVFOFDGICMEB-KBPBESRZSA-N | 281.444 | 1.613 | 0 | 10 | CDAE | null | CCN(CC)C[C@H](C)NC(=O)[C@@H]1CNCC12CCCC2 | true | CCC(CC)CC(C)CC(C)C1CCCC12CCCC2 | C1CCC2(C1)CCNC2 | 281.444 | 82.6534 | 1.6127 | 3 | 2 |
O=C(N[C@H]1CCNC1=O)N[C@@H](C1CCCC1)C(F)(F)F | 666,704,076 | RLFRBIIFZQZCOE-IUCAKERBSA-N | 293.289 | 1.295 | 0 | 10 | CDAE | null | O=C(N[C@H]1CCNC1=O)N[C@@H](C1CCCC1)C(F)(F)F | true | CC(CC1CCCC1C)CC(C1CCCC1)C(C)(C)C | O=C(NCC1CCCC1)NC1CCNC1=O | 293.289 | 64.8831 | 1.2952 | 2 | 3 |
CN(CC1=CCCOC1)[C@H]1CC[C@]12CCCNC2 | 2,076,868,461 | VFWSRTPFXGYMRS-GJZGRUSLSA-N | 250.386 | 1.797 | 0 | 10 | CDAE | null | CN(CC1=CCCOC1)[C@H]1CC[C@]12CCCNC2 | true | CC(CC1CCCCC1)C1CCC12CCCCC2 | C1=C(CNC2CCC23CCCNC3)COCC1 | 250.386 | 73.7077 | 1.7971 | 3 | 1 |
Cc1nc(Br)c([C@H](N)C2CCNCC2)n1C | 1,900,426,011 | GXXNLZZJDNPMAF-SECBINFHSA-N | 287.205 | 1.49 | 0 | 10 | CDAE | null | Cc1nc(Br)c([C@H](N)C2CCNCC2)n1C | true | CC1CC(C)C(C(C)C2CCCCC2)C1C | c1ncc(CC2CCNCC2)[nH]1 | 287.205 | 68.1671 | 1.49042 | 4 | 2 |
COc1ccc(C)c(C(=O)N2C[C@H](C)C[C@@H](O)C2)c1 | 2,109,592,141 | IAOYHDXLOQUSFU-ZYHUDNBSSA-N | 263.337 | 1.847 | 0 | 10 | CDAE | null | COc1ccc(C)c(C(=O)N2C[C@H](C)C[C@@H](O)C2)c1 | true | CCC1CCC(C)C(C(C)C2CC(C)CC(C)C2)C1 | O=C(c1ccccc1)N1CCCCC1 | 263.337 | 73.4223 | 1.84652 | 3 | 1 |
CC1(C)C[C@H](S(C)(=O)=O)CN1CC1CC=CC1 | 1,876,056,057 | URMYASOFKYDYBF-LBPRGKRZSA-N | 257.399 | 1.85 | 0 | 10 | CDAE | null | CC1(C)C[C@H](S(C)(=O)=O)CN1CC1CC=CC1 | true | CC(C)(C)C1CC(CC2CCCC2)C(C)(C)C1 | C1=CCC(CN2CCCC2)C1 | 257.399 | 70.7648 | 1.8501 | 3 | 0 |
O=C([C@H]1CCS1(=O)=O)N1CC=C(c2ccccc2)CC1 | 2,063,722,593 | AVUHFDGONVAUJZ-CQSZACIVSA-N | 291.372 | 1.489 | 0 | 10 | CDAE | null | O=C([C@H]1CCS1(=O)=O)N1CC=C(c2ccccc2)CC1 | true | CC(C1CCC(C2CCCCC2)CC1)C1CCC1(C)C | O=C(C1CCS1(=O)=O)N1CC=C(c2ccccc2)CC1 | 291.372 | 77.8078 | 1.4894 | 3 | 0 |
CC(C)(C)[C@@]1(CO)CCN(C(=O)[C@@H]2CC=C[C@@H](N)C2)C1 | 2,296,773,084 | MTZNKCGGRQZBLX-IOASZLSFSA-N | 280.412 | 1.537 | 0 | 10 | CDAE | null | CC(C)(C)[C@@]1(CO)CCN(C(=O)[C@@H]2CC=C[C@@H](N)C2)C1 | true | CCC1(C(C)(C)C)CCC(C(C)C2CCCC(C)C2)C1 | O=C(C1CC=CCC1)N1CCCC1 | 280.412 | 80.0102 | 1.537 | 3 | 2 |
CN(CCNCc1cccnc1)C(=O)Cc1cncs1 | 1,267,387,269 | LZIHUKJDSAPBRU-UHFFFAOYSA-N | 290.392 | 1.329 | 0 | 10 | CDAE | null | CN(CCNCc1cccnc1)C(=O)Cc1cncs1 | true | CC(CCCCC1CCCCC1)C(C)CC1CCCC1 | O=C(Cc1cncs1)NCCNCc1cccnc1 | 290.392 | 79.3987 | 1.3288 | 5 | 1 |
CCn1ncnc1C[C@H](NC)[C@@H]1OCCc2ccccc21 | 97,280,070 | FPURHPNSHMLMPA-GOEBONIOSA-N | 286.379 | 1.743 | 0 | 10 | CDAE | null | CCn1ncnc1C[C@H](NC)[C@@H]1OCCc2ccccc21 | true | CCC1CCCC1CC(CC)C1CCCC2CCCCC21 | c1ccc2c(c1)CCOC2CCc1ncn[nH]1 | 286.379 | 81.0867 | 1.7425 | 5 | 1 |
CC1(C)CO[C@H](COC(=O)[C@@H](CN)CC2CC2)CO1 | 2,123,264,400 | JPCWAYHPCFGEQZ-VXGBXAGGSA-N | 271.357 | 1.099 | 0 | 10 | CDAE | null | CC1(C)CO[C@H](COC(=O)[C@@H](CN)CC2CC2)CO1 | true | CCC(CC1CC1)C(C)CCC1CCC(C)(C)CC1 | O=C(CCC1CC1)OCC1COCCO1 | 271.357 | 70.6154 | 1.0986 | 5 | 1 |
C[C@H]1C[C@@H](C)C(=O)N(Cc2csc(NN)n2)C1 | 1,941,569,623 | DWAJUMBITPQZOO-JGVFFNPUSA-N | 254.359 | 1.433 | 0 | 10 | CDAE | null | C[C@H]1C[C@@H](C)C(=O)N(Cc2csc(NN)n2)C1 | true | CCC1CCC(CC2CC(C)CC(C)C2C)C1 | O=C1CCCCN1Cc1cscn1 | 254.359 | 68.2861 | 1.4332 | 5 | 2 |
N[C@H](COC[C@@H]1CCC2(CCOCC2)CO1)C1CC1 | 2,126,245,882 | AMTQGBKTMGNIOM-UONOGXRCSA-N | 269.385 | 1.716 | 0 | 10 | CDAE | null | N[C@H](COC[C@@H]1CCC2(CCOCC2)CO1)C1CC1 | true | CC(CCCC1CCC2(CCCCC2)CC1)C1CC1 | C1CC2(CCO1)CCC(COCCC1CC1)OC2 | 269.385 | 72.9784 | 1.7161 | 4 | 1 |
CSCC(=O)N(C)C[C@H]1CCCCN1C(=O)[C@@H]1C[C@H]1C | 1,413,856,676 | BORGMTJOSWZBEE-JHJVBQTASA-N | 298.452 | 1.845 | 0 | 10 | CDAE | null | CSCC(=O)N(C)C[C@H]1CCCCN1C(=O)[C@@H]1C[C@H]1C | true | CCCC(C)C(C)CC1CCCCC1C(C)C1CC1C | O=C(C1CC1)N1CCCCC1 | 298.452 | 82.642 | 1.8449 | 3 | 0 |
CC1(C)CC[C@@H](N)CN1[C@H]1CCOC2(CCOCC2)C1 | 2,156,088,748 | XSURWQMGFGFLIT-KGLIPLIRSA-N | 282.428 | 1.916 | 0 | 10 | CDAE | null | CC1(C)CC[C@@H](N)CN1[C@H]1CCOC2(CCOCC2)C1 | true | CC1CCC(C)(C)C(C2CCCC3(CCCCC3)C2)C1 | C1CCN(C2CCOC3(CCOCC3)C2)CC1 | 282.428 | 79.7524 | 1.9163 | 4 | 1 |
CO[C@@H]1CN(c2cncc(F)c2C(=O)O)CC1(C)C | 2,093,331,410 | XRZOXHZUDLKSIC-SNVBAGLBSA-N | 268.288 | 1.78 | 0 | 10 | CDAE | null | CO[C@@H]1CN(c2cncc(F)c2C(=O)O)CC1(C)C | true | CCC1CC(C2CCCC(C)C2C(C)C)CC1(C)C | c1cncc(N2CCCC2)c1 | 268.288 | 67.9453 | 1.7801 | 4 | 1 |
CCC(=O)NCC1CC(NC(=O)C(C)(C)C(F)(F)F)C1 | 1,380,324,860 | XMYXHTJQIKFTJV-UHFFFAOYSA-N | 294.317 | 1.996 | 0 | 10 | CDAE | null | CCC(=O)NCC1CC(NC(=O)C(C)(C)C(F)(F)F)C1 | true | CCC(C)CCC1CC(CC(C)C(C)(C)C(C)(C)C)C1 | C1CCC1 | 294.317 | 67.7914 | 1.9959 | 2 | 2 |
C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)[C@@H]1CCOCCN1 | 2,269,863,966 | NOJTZIQWISINRU-ZOBORPQBSA-N | 266.385 | 1.545 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)[C@@H]1CCOCCN1 | true | CC1CC2CCCCC2C1C(C)C1CCCCCC1 | O=C(C1CCOCCN1)N1CCC2CCCCC21 | 266.385 | 73.8977 | 1.5445 | 3 | 1 |
CN1CC[C@H](CN(C)C[C@H]2C[C@@H]3[C@H](N)C[C@H]3C2)C1 | 2,027,759,199 | JVKZYGVVASHUDF-VYDRJRHOSA-N | 251.418 | 1.243 | 0 | 10 | CDAE | null | CN1CC[C@H](CN(C)C[C@@H]2C[C@@H]3C[C@@H](N)[C@H]3C2)C1 | false | CC1CCC(CC(C)CC2CC3CC(C)C3C2)C1 | C1CC(CNCC2CC3CCC3C2)CN1 | 251.418 | 75.3974 | 1.2433 | 3 | 1 |
COc1nn(C)cc1CN(C)C(=O)C[C@H](N)CC(C)C | 2,167,965,571 | DAHJWWZPRMFSBU-GFCCVEGCSA-N | 282.388 | 1.151 | 0 | 10 | CDAE | null | COc1nn(C)cc1CN(C)C(=O)C[C@H](N)CC(C)C | true | CCC1CC(C)CC1CC(C)C(C)CC(C)CC(C)C | c1cn[nH]c1 | 282.388 | 78.2814 | 1.1506 | 5 | 1 |
COC(=O)CC1(NC(=O)c2cccc(O)c2F)CC1 | 1,469,871,037 | MGYJHFVHUTWCBY-UHFFFAOYSA-N | 267.256 | 1.357 | 0 | 10 | CDAE | null | COC(=O)CC1(NC(=O)c2cccc(O)c2F)CC1 | true | CCC(C)CC1(CC(C)C2CCCC(C)C2C)CC1 | O=C(NC1CC1)c1ccccc1 | 267.256 | 64.129 | 1.3568 | 4 | 2 |
CNCc1ccc(S(=O)(=O)N[C@H]2CC[C@@H]2C)c(OC)c1 | 380,369,297 | LTDWRQLQSXOGOB-JQWIXIFHSA-N | 298.408 | 1.491 | 0 | 10 | CDAE | null | CNCc1ccc(S(=O)(=O)N[C@H]2CC[C@@H]2C)c(OC)c1 | true | CCCC1CCC(C(C)(C)CC2CCC2C)C(CC)C1 | O=S(=O)(NC1CCC1)c1ccccc1 | 298.408 | 78.2652 | 1.4914 | 4 | 2 |
CC[C@H](C)[C@@H](O)CNC(=O)[C@H]1NCCC12CCCC2 | 1,969,575,132 | XGZCKWYTXOKEBP-RWMBFGLXSA-N | 268.401 | 1.432 | 0 | 10 | CDAE | null | CC[C@H](C)[C@@H](O)CNC(=O)[C@H]1NCCC12CCCC2 | true | CCC(C)C(C)CCC(C)C1CCCC12CCCC2 | C1CCC2(C1)CCNC2 | 268.401 | 75.7802 | 1.4319 | 3 | 3 |
CC(C)(N)CCC(=O)N1CCCC[C@@H](N2CCCC2)C1 | 2,204,703,802 | QIZVCMOJUDVODY-CQSZACIVSA-N | 281.444 | 1.981 | 0 | 10 | CDAE | null | CC(C)(N)CCC(=O)N1CCCC[C@@H](N2CCCC2)C1 | true | CC(CCC(C)(C)C)C1CCCCC(C2CCCC2)C1 | C1CCC(N2CCCC2)CNC1 | 281.444 | 82.5264 | 1.9808 | 3 | 1 |
COc1cncc(N2CC[C@@H](CCN)[C@@H](C)C2)n1 | 2,052,456,610 | NQZGYLQEYHXTJU-WDEREUQCSA-N | 250.346 | 1.296 | 0 | 10 | CDAE | null | COc1cncc(N2CC[C@@H](CCN)[C@@H](C)C2)n1 | true | CCCC1CCC(C2CCCC(CC)C2)CC1C | c1cnc(N2CCCCC2)cn1 | 250.346 | 71.7394 | 1.2964 | 5 | 1 |
O=C(NN1CCCCC1=O)c1cccc2c1CCC2 | 171,212,087 | QUBVQDOCZKNYLZ-UHFFFAOYSA-N | 258.321 | 1.833 | 0 | 10 | CDAE | null | O=C(NN1CCCCC1=O)c1cccc2c1CCC2 | true | CC1CCCCC1CC(C)C1CCCC2CCCC21 | O=C(NN1CCCCC1=O)c1cccc2c1CCC2 | 258.321 | 71.4972 | 1.8326 | 2 | 1 |
CCNC(C)(C)C(=O)NC[C@H]1CC[C@H](CO)CC1 | 1,922,700,557 | FIXQURGETMAJNJ-HAQNSBGRSA-N | 256.39 | 1.289 | 0 | 10 | CDAE | null | CCNC(C)(C)C(=O)NC[C@H]1CC[C@H](CO)CC1 | true | CCCC(C)(C)C(C)CCC1CCC(CC)CC1 | C1CCCCC1 | 256.39 | 73.2992 | 1.2894 | 3 | 3 |
O=C(O)c1cnc(N[C@@H]2COC3(CCOCC3)C2)s1 | 2,122,432,979 | FXFVTHHYVIEOLD-QMMMGPOBSA-N | 284.337 | 1.591 | 0 | 10 | CDAE | null | O=C(O)c1cnc(N[C@@H]2COC3(CCOCC3)C2)s1 | true | CC(C)C1CCC(CC2CCC3(CCCCC3)C2)C1 | c1csc(NC2COC3(CCOCC3)C2)n1 | 284.337 | 69.837 | 1.5913 | 6 | 2 |
CCc1ncnc(N2C[C@H](C)C[C@@H](O)[C@@H]2C)c1F | 2,220,339,268 | CEDFWGVQCXUTSZ-WCABBAIRSA-N | 253.321 | 1.774 | 0 | 10 | CDAE | null | CCc1ncnc(N2C[C@H](C)C[C@@H](O)[C@@H]2C)c1F | true | CCC1CCCC(C2CC(C)CC(C)C2C)C1C | c1cc(N2CCCCC2)ncn1 | 253.321 | 67.9638 | 1.7737 | 4 | 1 |
C[C@H](CC(=O)N[C@H](C(=O)O)C1(C)CC1)[C@H]1CCCNC1 | 2,150,048,841 | CSQDZTLQFQUFTG-NTZNESFSSA-N | 282.384 | 1.382 | 0 | 10 | CDAE | null | C[C@H](CC(=O)N[C@H](C(=O)O)C1(C)CC1)[C@H]1CCCNC1 | true | CC(CC(C)C1CCCCC1)CC(C(C)C)C1(C)CC1 | O=C(CCC1CCCNC1)NCC1CC1 | 282.384 | 76.2822 | 1.3817 | 3 | 3 |
CO[C@H](CNC(=O)[C@@H]1CCC[C@@H]2C[C@@H]21)CC(=O)O | 710,685,919 | SCQLHHZVFZKKCZ-YTWAJWBKSA-N | 255.314 | 1.029 | 0 | 10 | CDAE | null | CO[C@H](CNC(=O)[C@@H]1CCC[C@@H]2C[C@@H]21)CC(=O)O | true | CCC(CCC(C)C1CCCC2CC21)CC(C)C | C1CCC2CC2C1 | 255.314 | 64.9975 | 1.0285 | 3 | 2 |
Cc1sncc1[C@H](OCCN)c1cc(Cl)n(C)n1 | 2,262,466,338 | QVBKLQXIPBLSJM-NSHDSACASA-N | 286.788 | 1.903 | 0 | 10 | CDAE | null | Cc1sncc1[C@H](OCCN)c1cc(Cl)n(C)n1 | true | CCCCC(C1CC(C)C(C)C1)C1CCCC1C | c1cc(Cc2cnsc2)n[nH]1 | 286.788 | 71.9184 | 1.90312 | 6 | 1 |
Cn1nc(C(F)(F)F)cc1C(=O)C1(CN)CCOCC1 | 705,372,879 | HSCAPTAEXFICFI-UHFFFAOYSA-N | 291.273 | 1.377 | 0 | 10 | CDAE | null | Cn1nc(C(F)(F)F)cc1C(=O)C1(CN)CCOCC1 | true | CCC1(C(C)C2CC(C(C)(C)C)CC2C)CCCCC1 | O=C(c1ccn[nH]1)C1CCOCC1 | 291.273 | 64.0809 | 1.3771 | 5 | 1 |
Cc1nnc([C@H]2CCCN2C2CC(CCN)C2)o1 | 2,056,631,491 | NNOFRLBAUDZFBI-HTAVTVPLSA-N | 250.346 | 1.642 | 0 | 10 | CDAE | null | Cc1nnc([C@H]2CCCN2C2CC(CCN)C2)o1 | true | CCCC1CC(C2CCCC2C2CCC(C)C2)C1 | c1nnc(C2CCCN2C2CCC2)o1 | 250.346 | 67.8994 | 1.64232 | 5 | 1 |
COc1ccc(C(=O)N[C@@H]2CC[C@@H](C)NC2)cc1C | 1,522,194,607 | CZGNAWIDRNUUKH-DGCLKSJQSA-N | 262.353 | 1.874 | 0 | 10 | CDAE | null | COc1ccc(C(=O)N[C@@H]2CC[C@@H](C)NC2)cc1C | true | CCC1CCC(C(C)CC2CCC(C)CC2)CC1C | O=C(NC1CCCNC1)c1ccccc1 | 262.353 | 75.6839 | 1.87392 | 3 | 2 |
CN(C)C[C@@H](N)C(=O)N1CC[C@H]1C1CCCCCC1 | 2,092,641,100 | LBXFTTXMRVXEHR-KGLIPLIRSA-N | 267.417 | 1.447 | 0 | 10 | CDAE | null | CN(C)C[C@@H](N)C(=O)N1CC[C@H]1C1CCCCCC1 | true | CC(C)CC(C)C(C)C1CCC1C1CCCCCC1 | C1CCCC(C2CCN2)CC1 | 267.417 | 77.8394 | 1.4466 | 3 | 1 |
CC[C@H](CCOC)C(=O)N[C@@H]1CCNC2(CCC2)C1 | 1,964,311,260 | XNAUREIVQACWOC-CHWSQXEVSA-N | 268.401 | 1.84 | 0 | 10 | CDAE | null | CC[C@H](CCOC)C(=O)N[C@@H]1CCNC2(CCC2)C1 | true | CCCCC(CC)C(C)CC1CCCC2(CCC2)C1 | C1CCC2(CCC2)NC1 | 268.401 | 76.0234 | 1.84 | 3 | 2 |
COC[C@]1(O)C[C@@H]2CC[C@H](C1)N2C(=O)OC(C)(C)C | 1,953,490,908 | IIOSHVLEWPOKLG-GNXNZQSNSA-N | 271.357 | 1.926 | 0 | 10 | CDAE | null | COC[C@@]1(O)C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C | false | CCCC1(C)CC2CCC(C1)C2C(C)CC(C)(C)C | C1CC2CCC(C1)N2 | 271.357 | 70.9428 | 1.9258 | 4 | 1 |
CCCNC[C@H](C)N(C)C(=O)[C@@H](C(C)C)N1CCCC1=O | 1,271,225,673 | DDODORKECJGEHZ-DZGCQCFKSA-N | 297.443 | 1.48 | 0 | 10 | CDAE | null | CCCNC[C@H](C)N(C)C(=O)[C@@H](C(C)C)N1CCCC1=O | true | CCCCCC(C)C(C)C(C)C(C(C)C)C1CCCC1C | O=C1CCCN1 | 297.443 | 84.9657 | 1.4799 | 3 | 1 |
Cc1c(F)cccc1[C@@H](CN)N1C[C@@H]2CN(C)C[C@@H]2C1 | 2,176,040,783 | YKSYOYMZWIQSAL-DVOMOZLQSA-N | 277.387 | 1.627 | 0 | 10 | CDAE | null | Cc1c(F)cccc1[C@@H](CN)N1C[C@H]2CN(C)C[C@H]2C1 | false | CCC(C1CC2CC(C)CC2C1)C1CCCC(C)C1C | c1ccc(CN2CC3CNCC3C2)cc1 | 277.387 | 78.9824 | 1.62732 | 3 | 1 |
NCC1CCN(CCN[C@@H]2CCCC[C@H]3C[C@H]32)CC1 | 2,342,010,309 | QRHAZUJHYOBJEZ-ARFHVFGLSA-N | 265.445 | 1.825 | 0 | 10 | CDAE | null | NCC1CCN(CCN[C@@H]2CCCC[C@H]3C[C@H]32)CC1 | true | CCC1CCC(CCCC2CCCCC3CC23)CC1 | C1CCN(CCNC2CCCCC3CC32)CC1 | 265.445 | 80.0741 | 1.8254 | 3 | 2 |
COC(=O)[C@](C)(N)[C@@H](O)c1c(F)cc(F)cc1F | 2,220,334,015 | ROTJTPJPBAXZSK-GXSJLCMTSA-N | 263.215 | 1.028 | 0 | 10 | CDAE | null | COC(=O)[C@](C)(N)[C@@H](O)c1c(F)cc(F)cc1F | true | CCC(C)C(C)(C)C(C)C1C(C)CC(C)CC1C | c1ccccc1 | 263.215 | 55.8842 | 1.0277 | 4 | 2 |
CSc1cc(NC[C@H]2CCCS(=O)(=O)C2)ncn1 | 2,029,397,712 | KQKIPWYNJMVMFO-SECBINFHSA-N | 287.41 | 1.435 | 0 | 10 | CDAE | null | CSc1cc(NC[C@H]2CCCS(=O)(=O)C2)ncn1 | true | CCC1CCCC(CCC2CCCC(C)(C)C2)C1 | O=S1(=O)CCCC(CNc2ccncn2)C1 | 287.41 | 73.6805 | 1.4352 | 6 | 1 |
CN1CCC[C@@H]1COC[C@H](N)C(C)(C)C(F)F | 2,215,833,538 | CDGGOOBTZMOXKE-ZJUUUORDSA-N | 250.333 | 1.716 | 0 | 10 | CDAE | null | CN1CCC[C@@H]1COC[C@H](N)C(C)(C)C(F)F | true | CC1CCCC1CCCC(C)C(C)(C)C(C)C | C1CCNC1 | 250.333 | 64.2314 | 1.7158 | 3 | 1 |
Cc1cc(=N[C@H](CN)C[C@H]2CCOC2)[nH]c(C(C)C)n1 | 2,195,495,796 | FNNUQRHRSOIOPL-OLZOCXBDSA-N | 278.4 | 1.496 | 0 | 10 | CDAE | null | Cc1cc(=N[C@H](CN)C[C@H]2CCOC2)[nH]c(C(C)C)n1 | true | CCC(CC1CCCC1)CC1CC(C)CC(C(C)C)C1 | c1cc(=NCCC2CCOC2)[nH]cn1 | 278.4 | 79.3621 | 1.49612 | 4 | 2 |
CCOC(=O)[C@@H](CC)C(=O)N(CCOC)C1CC1 | 411,475,667 | SVAMESQSKOLUIJ-NSHDSACASA-N | 257.33 | 1.213 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H](CC)C(=O)N(CCOC)C1CC1 | true | CCCCC(C1CC1)C(C)C(CC)C(C)CCC | C1CC1 | 257.33 | 67.025 | 1.2131 | 4 | 0 |
CN[C@@H](CSc1nc(C)cc(C)n1)[C@H](C)OC | 2,019,522,089 | ADHOWDOCRVPASI-QWRGUYRKSA-N | 255.387 | 1.808 | 0 | 10 | CDAE | null | CN[C@@H](CSc1nc(C)cc(C)n1)[C@H](C)OC | true | CCC(C)C(CC)CCC1CC(C)CC(C)C1 | c1cncnc1 | 255.387 | 71.5487 | 1.80844 | 5 | 1 |
CCc1nc([C@H](O)C[C@@H]2CC(F)(F)CN2)cn1CC | 2,135,859,564 | MKLCMYBCBLESBN-MWLCHTKSSA-N | 273.327 | 1.886 | 0 | 10 | CDAE | null | CCc1nc([C@H](O)C[C@@H]2CC(F)(F)CN2)cn1CC | true | CCC1CC(C(C)CC2CCC(C)(C)C2)CC1CC | c1nc(CCC2CCCN2)c[nH]1 | 273.327 | 68.2105 | 1.8861 | 4 | 2 |
CSCC[C@@H](C)N(C)[C@]1(C(=O)O)CCCOC1 | 2,305,337,755 | ZKIKMNMDCADDTC-ZYHUDNBSSA-N | 261.387 | 1.694 | 0 | 10 | CDAE | null | CSCC[C@@H](C)N(C)[C@]1(C(=O)O)CCCOC1 | true | CCCCC(C)C(C)C1(C(C)C)CCCCC1 | C1CCOCC1 | 261.387 | 70.6438 | 1.6936 | 4 | 1 |
CC[C@@H](C)NC(=O)N=c1cc(Br)n(C)[nH]1 | 1,934,613,833 | ZNVWHWCSGMPNAO-ZCFIWIBFSA-N | 275.15 | 1.525 | 0 | 10 | CDAE | null | CC[C@@H](C)NC(=O)N=c1cc(Br)n(C)[nH]1 | true | CCC(C)CC(C)CC1CC(C)C(C)C1 | N=c1cc[nH][nH]1 | 275.15 | 61.3114 | 1.5245 | 2 | 2 |
CN=c1cc(C)[nH]cc1CN1C[C@@H](O)CCC12CC2 | 2,337,768,286 | XOLWRHYQKDARGO-ZDUSSCGKSA-N | 261.369 | 1.343 | 0 | 10 | CDAE | null | CN=c1cc(C)[nH]cc1CN1C[C@@H](O)CCC12CC2 | true | CCC1CC(C)CCC1CC1CC(C)CCC12CC2 | N=c1cc[nH]cc1CN1CCCCC12CC2 | 261.369 | 74.6325 | 1.34292 | 3 | 2 |
CCN[C@H](C)CNC(=O)[C@H](C)N1[C@@H](C)CC[C@H]1C | 387,605,642 | XGRVIEYXGOEUGX-NDBYEHHHSA-N | 255.406 | 1.362 | 0 | 10 | CDAE | null | CCN[C@H](C)CNC(=O)[C@H](C)N1[C@H](C)CC[C@@H]1C | false | CCCC(C)CCC(C)C(C)C1C(C)CCC1C | C1CCNC1 | 255.406 | 75.6074 | 1.3619 | 3 | 2 |
CO[C@@H]1CC[C@@H]([C@@H](OCCN)c2cncs2)C1 | 2,252,602,111 | KWDHTNOZOMPACV-CKYFFXLPSA-N | 256.371 | 1.975 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@@H]([C@@H](OCCN)c2cncs2)C1 | true | CCCCC(C1CCCC1)C1CCC(CC)C1 | c1ncc(CC2CCCC2)s1 | 256.371 | 67.9994 | 1.9746 | 5 | 1 |
C[C@H](C[C@](C)(NC1CC1)C(N)=O)N(C)C[C@H]1CC1(C)C | 1,915,708,104 | RLTDUYUEEWSQRP-HSMVNMDESA-N | 281.444 | 1.739 | 0 | 10 | CDAE | null | C[C@H](C[C@](C)(NC1CC1)C(N)=O)N(C)C[C@H]1CC1(C)C | true | CC(CC1CC1(C)C)C(C)CC(C)(CC1CC1)C(C)C | C(CNCC1CC1)CNC1CC1 | 281.444 | 82.3541 | 1.7389 | 3 | 2 |
CN(c1ncnc(Cl)c1CO)[C@H]1C[C@H]2CCCN(C1)C2 | 717,422,148 | DJHVEESLLFKCGW-MNOVXSKESA-N | 296.802 | 1.543 | 0 | 10 | CDAE | null | CN(c1ncnc(Cl)c1CO)[C@H]1C[C@H]2CCCN(C2)C1 | false | CCC1C(C)CCCC1C(C)C1CC2CCCC(C2)C1 | c1cc(NC2CC3CCCN(C3)C2)ncn1 | 296.802 | 78.9368 | 1.5428 | 5 | 1 |
CCN[C@@H](C)[C@@]1(OCC(=O)O)CCCCC1(OC)OC | 2,291,850,281 | HDICTDFAVYOOOF-AAEUAGOBSA-N | 289.372 | 1.388 | 0 | 10 | CDAE | null | CCN[C@@H](C)[C@@]1(OCC(=O)O)CCCCC1(OC)OC | true | CCCC(C)C1(CCC(C)C)CCCCC1(CC)CC | C1CCCCC1 | 289.372 | 74.6745 | 1.3875 | 5 | 2 |
CC(C)CN([C@H]1CCOC1)[C@@H]1CCCNC(=O)C1 | 2,074,904,856 | DXDYOWGBMIXGAB-OLZOCXBDSA-N | 254.374 | 1.402 | 0 | 10 | CDAE | null | CC(C)CN([C@@H]1CCCNC(=O)C1)[C@H]1CCOC1 | false | CC(C)CC(C1CCCC1)C1CCCCC(C)C1 | O=C1CC(NC2CCOC2)CCCN1 | 254.374 | 71.4167 | 1.402 | 3 | 1 |
O=C(/C=C\c1ccco1)N1C2CCC1(C(=O)O)CC2 | 864,189,078 | LHKPRCZBZNESLX-ARJAWSKDSA-N | 261.277 | 1.901 | 0 | 10 | CDAE | null | O=C(/C=C\c1ccco1)N1C2CCC1(C(=O)O)CC2 | true | CC(CCC1CCCC1)C1C2CCC1(C(C)C)CC2 | O=C(C=Cc1ccco1)N1C2CCC1CC2 | 261.277 | 67.2108 | 1.901 | 3 | 1 |
CN([C@@H]1CNC2(CCC2)C1)C1(CO)CCSCC1 | 2,051,504,997 | SYNBYAWDZORFED-LBPRGKRZSA-N | 270.442 | 1.461 | 0 | 10 | CDAE | null | CN([C@@H]1CNC2(CCC2)C1)C1(CO)CCSCC1 | true | CCC1(C(C)C2CCC3(CCC3)C2)CCCCC1 | C1CC2(C1)CC(NC1CCSCC1)CN2 | 270.442 | 77.1285 | 1.4609 | 4 | 2 |
CCCN=c1ccc(C(=O)N2C[C@H](F)[C@@H](F)C2)c(C)[nH]1 | 2,178,674,415 | BQEBHEVGZHCVGO-RYUDHWBXSA-N | 283.322 | 1.766 | 0 | 10 | CDAE | null | CCCN=c1ccc(C(=O)N2C[C@H](F)[C@@H](F)C2)c(C)[nH]1 | true | CCCCC1CCC(C(C)C2CC(C)C(C)C2)C(C)C1 | N=c1ccc(C(=O)N2CCCC2)c[nH]1 | 283.322 | 71.9462 | 1.76582 | 2 | 1 |
CN=c1cc(C)c(S(=O)(=O)N[C@]23CCCC[C@@H]2C3)c[nH]1 | 1,921,719,477 | PLLREPITFCJQIM-RISCZKNCSA-N | 295.408 | 1.465 | 0 | 10 | CDAE | null | CN=c1cc(C)c(S(=O)(=O)N[C@]23CCCC[C@@H]2C3)c[nH]1 | true | CCC1CCC(C(C)(C)CC23CCCCC2C3)C(C)C1 | N=c1ccc(S(=O)(=O)NC23CCCCC2C3)c[nH]1 | 295.408 | 76.6442 | 1.46462 | 3 | 2 |
O=C(C[C@@H]1COCCN1)N1C[C@@H]2CCCCC[C@@H]21 | 368,596,975 | GXWPLPSUPNWCST-XQQFMLRXSA-N | 252.358 | 1.156 | 0 | 10 | CDAE | null | O=C(C[C@@H]1COCCN1)N1C[C@@H]2CCCCC[C@@H]21 | true | CC(CC1CCCCC1)C1CC2CCCCCC21 | O=C(CC1COCCN1)N1CC2CCCCCC21 | 252.358 | 69.3027 | 1.156 | 3 | 1 |
CN1CCOC[C@H]1CNCc1cc(C(C)(C)C)ccn1 | 1,970,058,170 | PVWDJDQFDVECKF-OAHLLOKOSA-N | 277.412 | 1.799 | 0 | 10 | CDAE | null | CN1CCOC[C@H]1CNCc1cc(C(C)(C)C)ccn1 | true | CC1CCCCC1CCCC1CCCC(C(C)(C)C)C1 | c1ccc(CNCC2COCCN2)nc1 | 277.412 | 81.8807 | 1.7993 | 4 | 1 |
C/C=C(\C)C(=O)NCC1CC(NC(=O)[C@H]2CCOC2)C1 | 1,734,669,122 | OHLNBMHMCPGTMJ-PVBYGTKTSA-N | 280.368 | 1 | 0 | 10 | CDAE | null | C/C=C(\C)C(=O)NCC1CC(NC(=O)[C@H]2CCOC2)C1 | true | CCC(C)C(C)CCC1CC(CC(C)C2CCCC2)C1 | O=C(NC1CCC1)C1CCOC1 | 280.368 | 76.0214 | 1.0001 | 3 | 2 |
C[C@H]1C[C@@H]2CN(c3cc(Cl)ccc3N)CCN2C1=O | 2,124,850,012 | DKWPKYHGZSFEBL-GXSJLCMTSA-N | 279.771 | 1.979 | 0 | 10 | CDAE | null | C[C@H]1C[C@@H]2CN(c3cc(Cl)ccc3N)CCN2C1=O | true | CC1CCC(C)C(C2CCC3C(CC(C)C3C)C2)C1 | O=C1CCC2CN(c3ccccc3)CCN12 | 279.771 | 77.3594 | 1.9792 | 3 | 1 |
CO[C@H]1CCN(C(=O)C[C@@H](CN)CC(C)C)C[C@@H]1C | 2,092,879,867 | HQZXCMGTTAPLRL-IHRRRGAJSA-N | 270.417 | 1.881 | 0 | 10 | CDAE | null | CO[C@H]1CCN(C(=O)C[C@@H](CN)CC(C)C)C[C@@H]1C | true | CCC(CC(C)C)CC(C)C1CCC(CC)C(C)C1 | C1CCNCC1 | 270.417 | 77.7744 | 1.8809 | 3 | 1 |
FC(F)(F)n1cc(COC[C@@H]2CNCCS2)cn1 | 2,079,095,258 | XHWGKTYQIOUKNW-VIFPVBQESA-N | 281.303 | 1.581 | 0 | 10 | CDAE | null | FC(F)(F)n1cc(COC[C@@H]2CNCCS2)cn1 | true | CC(C)(C)C1CCC(CCCC2CCCCC2)C1 | c1n[nH]cc1COCC1CNCCS1 | 281.303 | 62.2967 | 1.581 | 5 | 1 |
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