CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
124,826,566 | CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C |
140,110,511 | NC(=O)COC(=O)C(N)CCCN=C(N)N |
88,109,204 | CC1(C)OC2[C@H](n3cnc4c(Cl)ncnc43)O[C@H](c3nnc(C(C)(C)C)o3)[C@H]2O1 |
140,343,888 | CC1N=CNN=C1c1ccc(NC(=O)Cc2ccc(OCc3ccccc3)cc2)cc1 |
145,575,049 | CC.OCC1CC(OCc2ccccc2)CC(c2ccccc2)O1 |
140,078,268 | CC(C)(C)OC(=O)NC(CCCc1ccsc1)C(=O)O |
154,329,809 | CCCCOC(=O)NC(NCc1ccc(N(C)C)cc1)(C(=O)OCC)C(O)CCc1ccccc1 |
159,122,502 | CC(N)CCOC(=O)NC(C)(C)C |
130,308,822 | c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(N(c3ccc4oc5ccccc5c4c3)c3ccc4c5ccccc5c5ccccc5c4c3)cccc21 |
35,043,485 | CCN(CC)c1ccc(CN(C(=O)c2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 |
70,696,542 | COc1cc(C(=O)O)c(Nc2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)c(OC)c1OC |
89,630,235 | CN(Cc1cn(CCc2ccc(CN3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)cc2)nn1)C(=O)CCN |
139,589,617 | COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1O |
164,590,047 | C=C(C)c1cccc(Nc2ncc(-c3cccc(F)c3)cn2)c1 |
57,650,716 | Clc1cccc(CCOc2ccc3ncc(-c4ccccc4)n3n2)c1 |
117,911,576 | CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4cc(-c5ccn(C)n5)cnc43)c2)C1=O |
137,414,734 | N#Cc1ccc2c3ccccc3n(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1 |
58,424,296 | CN1OC2(CC(c3ccccc3)Oc3cc(F)c(Br)cc32)N=C1N |
4,715,584 | COc1cccc(CNC2CCCC2)c1OCc1ccc(Cl)cc1 |
121,379,533 | COc1ncc(-c2c(C)noc2C)cc1NCc1ccc(C#N)c(F)c1 |
169,818,825 | CCOc1cc(CN2CCN(C)C(c3ccccc3C(C)C)C2)ccn1 |
139,608,265 | O=S(=O)(c1nc2ccccc2s1)N(CNc1cccc(NCN(C2CCCCC2)S(=O)(=O)c2nc3ccccc3s2)c1)C1CCCCC1 |
169,821,220 | C/C=C\c1oc2ccc(N(c3ccc(-c4ccnc5oc6ccccc6c45)cc3)c3ccc4c(ccc5ccccc54)c3)cc2c1N |
137,363,993 | Cn1cc(C#Cc2cc(NC(N)=O)c(C(=O)NC3CCCNC3)s2)cn1 |
59,787,966 | CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1ccccc1Oc1ccccc1)C1CCCCC1 |
17,887,823 | O=c1ccc2cccnnc-2c1 |
71,100,336 | c1ccc(-c2cccc(-n3c4ccccc4c4cc5c(cc43)c3ccc4c(c6ccccc6n4-c4ccccc4)c3n5-c3ccccc3)n2)cc1 |
141,224,310 | CCCCC(CCCC)COC(=O)CCCCCCCCC(=O)O |
167,696,843 | CC1(C)OC(=O)c2c(O)cccc2O1.COCCc1ncccc1C(=O)N1CCOC[C@H]1CO.COCCc1ncccc1C(=O)N1CCOC[C@H]1COC.COCCc1ncccc1C(=O)N1CCOC[C@H]1COc1cccc2c1C(=O)OC(C)(C)O2.O=Cc1c(O)cccc1OC[C@@H]1COCCN1C(=O)c1cccnc1CCO |
78,860,237 | O=C(NCCCO)c1sc2cc(C(F)(F)F)ccc2c1Cl |
12,364,477 | COc1ccc(N2CCCC2CCCO)cc1 |
22,218,605 | CC(C)c1cccc(C(C)C(=O)NCCCC2CN(C)CCS2)c1 |
164,632,974 | COc1cccc2c1CCC[C@H](Nc1ncnc3c1cnn3C)C2 |
58,985,590 | CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(C#N)c(NC3CCCCC3)n2)cc1 |
168,263,239 | CC.N#Cc1ccc2cccc(ON)c2n1 |
117,808,950 | O=C(/C=C/c1ccccc1)c1ccc(CCOO)c(CO)c1 |
136,902,500 | C[C@@H]1CN(C(=O)c2nc3ccccc3c(=O)[nH]2)CCCO1 |
89,371,279 | CCN(I)NS(C)(=O)=O |
134,201,864 | CS(=O)(=O)c1nc(-c2cccc(C(N)=O)c2)cc(C(F)(F)F)n1 |
141,739,302 | Cn1cc(S(=O)(=O)c2cccc(N3CCNCC3)c2)c2cc(Cl)ccc21 |
171,085,245 | CCN(c1cc(Cl)cc(C(=O)O)n1)C(C)C |
170,442,303 | Cc1cc(N[C@H]2CCCN(C)C2)nnc1-c1ccc(-c2cccnc2)cc1O |
170,096,203 | CN(CCCOCCCc1cccc2c1oc(=O)n2C1CCC(=O)NC1=O)C(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC(F)(F)F)c4)n3)c(CC(N)=O)n2)cc1 |
57,888,111 | CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccsc1 |
69,564,411 | CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4c(OCCC(=O)O)cccc4o3)cc2)cc1)C(=O)O |
22,605,587 | CC1CN(c2cccc(C(C)NC(=O)/C=C/c3cc(F)ccc3F)c2)CCO1 |
88,875,133 | Nc1ccc(NC(=S)NC(=S)Nc2ccc(NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1 |
100,748,360 | Cc1ccc(CSCCNS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1 |
95,091,913 | CCOc1ccc(C(=O)N[C@H](C)C(=O)N2CCCc3ccccc32)cc1 |
155,475,354 | CC1SC(C)(OCl)C1C |
118,098,563 | CC(OC(=O)N1CCN(Cc2cccnc2)CC1)C(F)(F)F |
70,447,809 | O=C(O)c1ncn2c1C1=CCN1C=C1CC=CC=C12 |
69,207,906 | O=C(O)Nc1ccncc1Br |
69,978,414 | CC1(N)CCCCC1N(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21 |
137,108,626 | Cc1cc(=O)[nH]c(CCNC(=O)[C@H]2CSC(C)(C)C(=O)N2)n1 |
52,931,558 | CC(/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4OC[C@@H](O)C(O)[C@@H]4O)C[C@@H]3[C@H](O)C[C@]12O)COS(=O)(=O)O |
4,878,978 | COc1ccc(NC(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCCCC1 |
159,712,563 | Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C)cc3)cc2)cc1.Cc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(C)cc4)cc3)cc2)cc1 |
66,719,308 | CC(C)(C)OC(=O)N1Cc2cc3c(cc2CC1C(=O)O)OCC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3 |
154,977,125 | CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)N[C@@H]2CC[C@H]2OC)=NC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21 |
43,019,016 | Cc1cccc(-c2nc(CC(=O)OCc3ccccc3F)cs2)c1 |
87,506,555 | O=S(=O)(O)CCN1CCN(CCO)CC1.OCCN1CCNCC1.OCCN1CCNCC1 |
145,156,062 | CC(C)C(=O)NC1(C)CCc2ccccc21 |
138,720,153 | CCCCCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCNC(=O)c2ccc(CN3CCc4ncc(NC(=O)c5ccc6c(c5)N=C(N)CC(C(O)N(CCC)CCC)=C6)cc4C3)cc2)cc1)C(C)C |
28,123,474 | Cc1cc2ncn(C[C@H](O)CN)c2cc1C |
157,156,001 | O=C(Cc1cc2cc(-c3cncs3)ncc2cn1)c1ccc(OC2CCNCC2)cc1 |
97,816,726 | C[C@H](C[C@H]1CCCN1C(=O)OC(C)(C)C)N[C@@H]1CCc2[nH]ncc2C1 |
78,408,959 | C[Si](C)(C)OCC=CCl |
9,907,512 | COc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c1ccc(C)cc1 |
17,022,342 | Cn1ncc2c1ncn1nc(-c3ccc(COc4ccc(Br)cc4Cl)cc3)nc21 |
139,959,318 | O=C1c2ccccc2C(=O)N1CC#CCOCC(F)(F)F |
90,053,523 | CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]4)CC3)c3c2C2CCC3C2)[nH]1 |
46,267,277 | CCOc1cc(-c2noc(-c3ccccc3)n2)ccc1OCC(=O)Nc1cccnc1 |
118,581,143 | C/C=C\c1cc(C(C)=O)c(-c2ccc(=O)[nH]n2)n1C |
58,232,359 | Cc1cc(C)cc(N(c2cc(C)c3c(c2)C(C)(C)c2cc4c(cc2-3)C(C)(C)c2cc(N(c3cc(C)cc(C)c3)c3cc5ccccc5s3)cc(C)c2-4)c2cc3ccccc3s2)c1 |
97,561,152 | C[C@@H]1CCC[C@@](C#N)(NC(=O)[C@@H](C)n2cccn2)C1 |
87,228,074 | C=C(C)C(=O)OC(C)N(CCCCCCCC)CCCCCCCC |
100,728,683 | CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 |
59,162,747 | CN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1cc(F)cc(CCC(=O)O)c1Cl |
17,715,018 | CCOc1ccc(NC(=O)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 |
141,294,607 | CCC(O)(c1cccc(OC)c1)C(C)CN1CCN(C(=O)Cc2ccccc2)CC1 |
44,044,965 | O=C(Cc1cc(-c2ccc3c(c2)OCCO3)on1)N1CCN(Cc2ccccc2)CC1 |
129,435,176 | CSc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CCCCC2)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1 |
142,352,654 | CC/C(C)=C(C#N)/C(C#N)=N/c1c(C)c2nc(C#N)c(C#N)nc2c2nc(C#N)c(C#N)nc12 |
124,943,588 | COc1cccc(Cc2cnc([C@H]3CCCN(C(=O)CN(C)Cc4cccnc4)C3)o2)c1 |
40,604,302 | CCCCC1=N[C@@H]2Sc3c(ncnc3N(CCCC)CCCC)[C@@H]2C2=C1CCC2 |
125,895,398 | COc1ccc(/C=N\NC(=O)c2cccc(I)c2)cc1OCc1ccc(Cl)cc1Cl |
53,819,947 | Cc1cc(C)c(CC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c1 |
15,954,277 | N#C/C(N)=N\CC/N=C(\N)N/C(N)=N/CCCCCCCC/N=C(\N)N/C(N)=N/CCN |
16,748,612 | O=C(O)c1ccccc1/C=N/NC(=S)NC1CC1 |
67,333,062 | Nc1ccc(-c2nc3cc(Br)ccc3o2)cc1 |
163,661,473 | CC/C(F)=C\C(C)(C)[N+](=O)[O-] |
67,552,126 | CC(C)(CN)c1ccnn1-c1cccc(C(=O)O)c1 |
124,949,479 | Cc1cnc([C@H]2COCCN2C(=O)Cc2cccnc2)[nH]1 |
1,491,991 | COc1ccc(NC(=O)[C@@H](c2ccccc2)N(Cc2ccc(C)cc2)C(=O)CSc2nc(C)cc(C)n2)cc1 |
121,204,851 | CC(C)(C)OC(=O)NCC1CCN(c2ccnc(Cl)c2)CC1 |
17,117,507 | COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1cc(Cl)c([N+](=O)[O-])cc1C |
168,406,534 | Cc1cc(N)ccc1-c1cc(C)c(-c2ccc(N)cc2C(F)(F)F)cc1C(F)(F)F |
145,698,443 | CC(C)(C)OC(=O)N(CCCS(C)(=O)=O)c1ccc(Cl)cc1[NH2+][O-] |
92,335,854 | O=C(OC[C@@H]1CCCO1)c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)c1ccccc1S2(=O)=O |
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