CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
18,588,525 | O=C(NC1CCCC1)C(=O)N1CCN(c2ccccc2F)CC1 |
95,712,926 | CC(=O)c1cc(CN2CCCC[C@@H]2c2cccc(F)c2)cs1 |
156,820,280 | CC(CCC(=O)NC=O)N1C(=O)c2ccccc2C1=O |
12,466,157 | Cc1ccc(S(=O)(=O)c2ccncc2)cc1 |
46,170,535 | COc1cccc(-c2cc(C(=O)Nc3ccc(F)cc3)n3nc(-c4ccccc4)cc3n2)c1 |
17,037,102 | COc1ccc(N2CCN3c4cc(Cl)ccc4CC4(C(=O)N(c5ccc(C)cc5)N=C4C)C3C2)cc1 |
68,495,860 | O=C(c1ccccc1)N1CCc2cc(OCc3ccccc3)ccc2C1 |
54,339,588 | CCOc1cc(O)c(C(C)(C)C)cc1C=CC(=O)c1ccc(NC)cc1 |
54,443,551 | CC(C)CC(C)N(C)C=S |
22,855,227 | CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@]3(O)C=C[C@]12C[C@@H]3O |
145,274,129 | CC[C@@H](Cc1cc(OS(=O)(=O)C(F)(F)F)c(C)cc1F)[C@]12CCC(=O)C=C1OCO2 |
57,029,168 | CC[C@@H]1CC(CN)(CC(=O)O)C[C@H]1CC |
98,142,938 | Cc1csc(NC(=O)[C@]23CC[C@@](C)(C(=O)C2)C3(C)C)n1 |
50,969,826 | CN1CCCn2nc(C(=O)NCCc3c[nH]c4ccccc34)cc2C1 |
140,190,691 | CCCCOC(=O)CCC(CCCC)C(=O)O |
155,113,061 | O=C(c1ccc(Cl)c(Cl)c1)N1CCc2c(nc(NCc3ccccc3)[nH]c2=O)C1 |
97,235,209 | CC(C)[C@H](N)C(=O)N1CCN(C(=O)Cc2ccccc2Cl)CC1 |
124,638,404 | N[C@H]1C=CC=C[C@]1(c1ccccc1)S(=O)(=O)O |
100,593,588 | NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1C[C@]12CCCc1ccccc12 |
141,718,429 | O=C(O)c1cccc([C@@H]2[C@H](c3cccc(C(=O)O)c3C(F)(F)F)[C@H](c3cccc(C(=O)O)c3C(F)(F)F)[C@H](O)[C@H](O)[C@@H]2c2cccc(C(=O)O)c2C(F)(F)F)c1C(F)(F)F |
26,366,277 | Cc1ccc(-c2ccc(/C=C3\S/C(=N\c4c(C)cccc4C)N(c4c(C)cccc4C)C3=O)o2)cc1Cl |
5,097,383 | NC(=O)C(=O)NNC(=O)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-] |
15,008,050 | CCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)c(OC)c1 |
19,700,056 | CCOC(=O)C1(OC(C)=O)CCCCC1OC.Cc1cc(C)cc(C)c1 |
1,034,190 | O=C(C[C@@H](NCCN1CCOCC1)C(=O)O)Nc1cccc(Cl)c1 |
155,758,577 | Cn1cccc1C1C(=O)Nc2cccc(Br)c21 |
89,796,887 | C=C(C)/C=C/c1ccc(C(=O)Oc2ccc(OOC(F)(F)F)cc2)cc1 |
132,111,825 | Cc1cc(C)n2ncc(C(=O)Nc3ccc(/C(N)=C/C=O)cc3)c2n1 |
69,360,589 | COC1CCN(Cc2ccc(-c3ccc(-c4noc(C)n4)cc3)cc2)C1 |
86,294,449 | Cn1nccc1OCC(C)(C)NC(=O)C1[C@H]2CNC[C@@H]12 |
54,343,257 | CCCCCCOS(C)=O |
11,206,470 | C=C(CO)CO[Si](C)(C)C(C)(C)C |
117,821,991 | CC(O)CC1COC(C)CN1Cc1ccccc1 |
124,537,841 | O=c1cccc2n1C[C@H]1C[C@H]2CN(CC(c2ccccc2)c2ccccc2)C1 |
156,919,953 | CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
169,283,588 | CCC1(OC(=O)COc2cc(I)c(Oc3ccc([IH]c4ccc(Oc5cc(I)c(OCC(=O)OC6(CC)C7CC8CC(C7)CC6C8)cc5I)cc4)cc3)cc2I)C2CC3CC(C2)CC1C3 |
87,200,703 | CCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(OCC)OCC)NC(=O)c2cc(Cl)cc(-c3ccccc3)n2)CC1 |
100,301,577 | COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)c2ccccc2)cc1OC |
125,728,549 | COc1c(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(Br)cc1[N+](=O)[O-] |
126,716,213 | CCC(C)(C)CCN1CCOCC1O |
12,616,390 | O=C1CCCCCN1S(=O)(=O)c1ccccc1 |
66,950,938 | CCCC(C)OC(=O)OC(C)CC(c1ccc(OC(=O)C(C)(C)CC)c(OC(=O)C(C)(C)CC)c1)[C@H](N)C(=O)O |
159,658,293 | CC(=O)c1ccc(C#CC#C[C@@H]2CC2CO)cc1.CCOC(=O)C(=O)c1cnccc1NC(=O)C(C)(C)C.O=C(O)c1cc(-c2ccc(C#CC#C[C@@H]3CC3CO)cc2)nc2ccncc12 |
132,004,089 | CNC(=O)c1cc(C(=O)N[C@@H]2C[C@H]2CO)cc2c1O[C@H](C)[C@H]2c1ccccc1 |
5,344,415 | COc1ccccc1N1CCN(/N=C\c2ccc(Cl)cc2Cl)CC1 |
23,195,095 | CN(C(=O)C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C |
141,736,637 | COC(=O)C=Cc1ccc(Oc2ccc(Br)c(F)c2)c(F)c1 |
74,883 | OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
166,582,668 | CCCC[C@@](C)(CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1cccnc1)n1c(COCC)nc2c(N)nc3ccccc3c21 |
19,083,868 | CC1c2c(ccc3ccccc23)[N+](C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2 |
89,094,868 | C1=CCCC(C2=CC=CC(n3c4ccccc4c4cc5c6ccccc6n(-c6ccccc6)c5cc43)N2)=C1 |
154,696,290 | CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C |
153,388,158 | CC(C)(C)C1CC(=O)OC1=O.O=C1CC(=O)c2ccccc21 |
156,440,865 | O=C(OP(=O)(O)O)C(F)(F)c1ccc(Cl)cc1 |
2,719,329 | Cc1ccc(N2C(=O)/C(=C\c3cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)SC2=S)cc1C |
91,636,788 | COc1ccc(-c2coc3ccc(OCC(C)=O)cc23)cc1 |
169,669,781 | Cc1cn2cc(NCc3ccc(N4CCNCC4)c4cn(Cc5cn[nH]c5)nc34)cc(F)c2n1 |
122,181,239 | CC(C)N1CCC(Oc2ccc(C3(O)CCOCC3)cc2)CC1 |
146,263,301 | c1ccc(C2(c3ccccc3)c3ccccc3-c3c2cc2c4ccccc4n4c5cc6c7c8c(cc9c%10ccccc%10n(c6cc5c3c24)c97)C(c2ccccc2)(c2ccc(-c3cccc4c3c3cc5c(c6c7cc9c(cc7n4c36)c3c4c(cc6c7ccccc7n9c63)-c3ccccc3C4(c3ccccc3)c3ccccc3)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)cc2)c2ccccc2-8)cc1 |
24,725,591 | O=C(CCc1ccccc1)c1ccccc1F |
160,622,474 | C.C.C.C.CCS(=O)(=O)COCCCOC |
20,039,447 | CCCc1ccc(CCCCc2ccc(OC)cc2)cc1 |
87,276,486 | O=C(CCNCCc1cccc(F)c1)OC(=O)OCc1ccccc1 |
169,063,283 | c1ccc(-c2c(-c3ccccc3)c3cc(N(c4ccc5c(c4)oc4c6ccccc6ccc54)c4cc5ccccc5c5ccccc45)ccc3c3ccccc23)cc1 |
135,317,303 | O[C@@H]1[C@H](O)[C@@H]([C@H](O)c2ccc(Cl)cc2)O[C@H]1n1cnc2c(C3CC3)ncnc21 |
2,699,608 | O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)NCc1ccc2c(c1)OCO2 |
59,242,131 | CCOc1ccc(N(C)c2nc(CN)nc3ccccc23)cc1 |
58,299,360 | CCCCC1CCC(CSc2ccc(OCC3CCC(C)CC3)c(F)c2F)CC1 |
749,092 | Cc1cc([N+](=O)[O-])nn1CC(=O)N[C@H](C)c1ccccc1 |
160,679,986 | c1ccc(-c2ncc3c4ccccc4c4cnc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-n5c6ccccc6c6ccc7c8ccccc8oc7c65)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)nc4c3n2)cc1 |
122,619,174 | COc1ccc(/C=C/c2ccc(Cl)c(Br)c2)cc1 |
143,351,439 | OC(O)N1CCc2ccccc2C1 |
156,305,905 | c1ccc(C2=NC(c3ccc(-c4c(-c5cccc6ccccc56)ccc5oc6cc7ccccc7cc6c45)cc3)N=C(c3ccccc3)N2)cc1 |
100,109,800 | Cc1nc(C2CC2)ncc1C(=O)Nc1cccc(C(F)(F)F)c1 |
71,560,528 | N#CC1(O)CCN(c2ccc(N3C[C@H](Cn4cc(F)nn4)OC3=O)cc2F)CC1 |
59,462,881 | C=C(O)C12CCC(CNc3c[nH]c4c(C(=O)NCc5ccc(F)c(C)c5)ncnc34)(CC1)CC2 |
167,487,609 | COc1ccc(C(=O)c2ncnc3cc(OC)c(OC4CCN(C(=O)OC(C)(C)C)CC4)cc23)cc1 |
169,144,446 | CCOc1cnc(-c2cc(C(=O)Nc3cc(Cl)cc(NS(C)(=O)=O)c3)sc2C)c(F)c1 |
1,112,858 | COc1ccc(C(=O)N2CCN(Cc3ccccc3Br)CC2)cc1 |
125,432,145 | COCCn1ccc(=O)c(OCC(=O)Nc2cccc(NC(C)=O)c2)c1C |
58,399,653 | CN(C(=O)c1ccccc1)c1cccc(C(=O)Cc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2Br)c1F |
139,474,968 | CC(C)(C)OC(=O)n1c(-c2nc3ccccc3s2)cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc21 |
71,943,278 | CCc1nc(CSc2n[nH]c(-c3cccs3)n2)cs1 |
163,571,978 | Cc1nc(CCCC2CC(=O)c3ccccc3C2=O)cs1 |
40,136,222 | Cc1oc(-c2cccs2)nc1CC(=O)N(C)C[C@H]1COc2ccccc2O1 |
25,490,650 | CC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)CN1CCC[C@@H](C(F)(F)F)C1 |
16,610,376 | CCOCCn1c(CNc2ccc(C)cc2)nc2c1c(=O)n(C)c(=O)n2C |
139,542,505 | OC1CCC(C2CCC(C3CCC(S)CC3)CC2)C(F)C1F |
58,696,935 | Cc1cc2c(cc1Cc1ccc(C(=O)N[C@H](C)[C@H](O)c3ccc(O)cc3)o1)C(C)(C)CCC2(C)C |
166,511,679 | [H]N=S(=O)(c1cc(C(C)(C)O)co1)N(C(=O)Nc1c(C(C)C2CCC2)ccc2c1CCC2)[Si](C)(C)C(C)(C)C |
147,163,275 | Cn1ncc(-c2cnc3cnc(CC(=O)C4CCC(F)(F)CC4)cc3c2)c1CN1CCCCC1 |
40,333,718 | CC(=O)c1csc(NC(=O)CCNC(=O)[C@@H]2C[C@H]2C)n1 |
124,880,234 | CC(C)(C(=O)NC[C@@H](O)c1ccc(F)cc1)S(=O)(=O)C1CC1 |
162,476,546 | O=c1c(O[C@@H]2O[C@H](CO)C(O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 |
89,913,666 | CC1(NC(=O)c2ccc3ccc(-c4nnc5ccc([C@@H](N6CCC(N)C6)C(F)(F)F)cn45)nc3c2)CC1 |
156,646,334 | CC.Cc1c(-c2nc(C)n3c(C)cnc(N)c23)ccc(NC(=O)C(O)c2cccc(F)c2)c1F |
160,714,850 | C.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4ccc(-c5ccc6c7ccccc7n(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)c6c5)cc43)c2)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)ccc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4ccc5c6ccc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)cc6n(-c6ccccc6)c5c4)cc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6... |
112,283 | CCN(CC)c1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(N(CC)CC)cc4C)cc3)cc2)c(C)c1 |
90,328,114 | CC(C)(C)OC(=O)N1C2C[C@H](C[C@@H]2F)[C@H]1CN1C(=O)c2ccccc2C1=O |
71,502,460 | O=C(N[C@@H](c1cccc(C(F)(F)F)c1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1 |
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