CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
93,114,850 | CN1CCN([C@@H]2CCN(Cc3ccc(-c4ccccc4)cc3)C2)CC1 |
140,279,039 | Cc1ccc(S(=O)(=O)Oc2cc(C)cnc2C#N)cc1 |
95,148,882 | C/C=C(\C)CN(C)C[C@H]1CC(=O)N(C2CCCC2)C1 |
156,410,022 | Cc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CCC(C(O)(O)C(F)(F)F)CC4)C3)c12 |
70,380,085 | Cc1cccc(Cl)c1NC(=O)C1(N(C)C)CCNCC1 |
162,211,644 | CC(=O)N1CCC(CCn2c(Sc3cc4c(cc3Cl)CCO4)nc3c(N)nccc32)CC1.C[C@H](O)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Cl)CCO4)nc3c(N)nccc32)CC1.Nc1nccc2c1nc(Sc1cc3c(cc1Cl)CCO3)n2CCC1CCN(C=O)CC1 |
157,582,299 | O=S(=O)(Cc1ccncn1)c1cc(F)c(N[C@H]2CC[C@H](c3cc(C(F)(F)F)ccc3F)C[C@@H]2N2CCCC2)cc1F |
135,465,113 | CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3N)c(=O)[nH]2)c1 |
67,055,688 | COc1cc(C=C2OC(C)=CC2=O)cc(OC)c1O |
154,948,999 | CCOc1ccc(N=O)c(Br)c1 |
124,591,776 | Cc1nn(C(C)(C)C)cc1[C@@H](C)N[C@@H](C)c1cccc([N+](=O)[O-])c1 |
461,451 | CC(C)NCC1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn4c3c2OCC4C)C1 |
68,270,579 | Cc1ccc(NC(=O)Cc2cc(Nc3nc(C)nc(NC(C)C)n3)n[nH]2)cc1 |
24,621,229 | NC(=O)CCn1c(SCC(=O)N(Cc2ccccc2)c2nc3c(s2)CCCC3)nnc1C1CC1 |
161,558,578 | C1=C(c2ccccc2)c2ccc3c4c(ccc(c24)S1)C(c1ccccc1)=CS3.CCCCCCOc1ccc(C2=Cc3ccc4c5c(ccc(c35)O2)C=C(c2ccc(OCCCC)cc2)O4)cc1.CCOC(=O)C1=Cc2ccc3c4c(ccc(c24)O1)C=C(C(=O)OCC)O3.COc1ccc(C2=C(c3ccccc3)Oc3ccc4c5c(ccc2c35)OC(c2ccccc2)=C4c2ccc(OC)cc2)cc1.O=C(CC1CCCCC1)C1=Cc2ccc3c4c(ccc(c24)O1)C=C(C(=O)CC1CCCCC1)O3 |
20,496,290 | NC(=O)NCC(=O)c1ccccc1 |
21,326,847 | ClCCCCc1ccccc1Oc1ccccc1 |
87,896,226 | CCCCCCCCCCCCCCCCCn1cc[n+](CCC)c1CCCCCCC |
145,448,009 | [H]/N=C(/C=C(\N=C\c1cccc2sc3ccc(-c4ccccc4)cc3c12)c1ccc(-c2ccccc2)cc1)c1ccccc1 |
140,226,697 | CN(C)CC(Oc1ccc(Cl)cc1)C(=O)N1CCC[C@H]1CC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)C[C@@H]4CCCN4C(=O)C(CN(C)C)Oc4ccc(Cl)cc4)cc3)o2)cc1 |
87,411,771 | Cc1cc(C=O)c(F)c(C)c1-c1ccccc1 |
135,331,292 | CCc1c(F)[nH]c2ncc(-c3c(C)c(C)c(N)c(C(N)=O)c3F)cc12 |
167,571,080 | CO[Si](CCOc1ccc(Oc2cc3c4c(cc(Oc5ccc(OCC[Si](OC)(OC)OC)cc5)c5c6c(Oc7ccc(OCC[Si](OC)(OC)OC)cc7)cc7c8c(cc(Oc9ccc(OCC[Si](OC)(OC)OC)cc9)c(c2c45)c86)C(=O)N(C(C(=O)Nc2cccc(C)c2)C(C)C)C7=O)C(=O)N(C(C(=O)Nc2cccc(C)c2)C(C)C)C3=O)cc1)(OC)OC.CO[Si](CCOc1ccc(Oc2cc3c4c(cc(Oc5ccc(OCC[Si](OC)(OC)OC)cc5)c5c6c(Oc7ccc(OCC[Si](OC)(OC)OC)... |
142,932,325 | C=C(C)C1CCC(C)C2C(O)C(OC(=O)CCC(=O)OC)C(C)=CC12 |
66,849,421 | FC(F)(F)Oc1ccc(-c2nnc3ccccn23)cc1 |
89,522,885 | O=C(CN1CCC(O)(C(=O)O)CC1)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1 |
125,816,389 | COc1ccc(/C=C2\SC(Nc3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc1Br |
13,934,264 | CCCCCCCCCCCCc1csc(N)n1 |
100,304,466 | COc1ccc(N(CC(=O)NCCOc2ccccc2C(C)C)S(=O)(=O)c2ccc(C)cc2)cc1OC |
166,750,937 | CC(=O)C(=O)NC12C(=O)c3ccccc3C1(O)Cc1cc(C)c(C)cc12 |
143,356,552 | CC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC(CC(=O)c1cccs1)C(C)C)C(C)(C)C)C(=O)C(N)=O.CCC(C)C |
88,998,919 | CON(C)C(=O)c1ccc(-c2cccnc2)c(C)c1 |
68,738,091 | CC(=O)N1CCC(n2c(=O)c(-c3ccccc3C)cc3cnc(NC4CCN(S(=O)(=O)C(C)C)CC4)nc32)CC1 |
100,379,566 | CCCc1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 |
93,138,471 | CCOC(=O)c1[nH]c(C)c(C(=O)CN(C[C@@H]2CCCO2)C(=O)CC)c1C |
167,703,221 | CCOC(=O)c1c(CC(=O)[C@H]2C[C@@H]2C)sc2c1C[C@@H](CC(=S)Cc1cc(C(F)F)nn1C)CC2 |
140,284,181 | Cc1cc(C#N)ccc1-c1ncc(C(F)(F)F)c(OCC(F)(F)F)n1 |
9,836,744 | NC(N)=NC(=O)c1cnn(-c2ccnc3ccccc23)c1C1CC1 |
57,844,376 | CN1C(=O)C(COc2cc([N+](=O)[O-])ccc2C#N)(CC2CCCCC2)N=C1N |
129,468,193 | C[C@H](OC[C@H]1CCCO1)C(=O)N1CCC[C@H]1CC(=O)O |
168,855,240 | c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5ccc(-c6nc7c(c8ccccc68)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5)cc4)n3)cc2)cc1 |
57,973,753 | CNC(C)(C)C(C)C(C)[N+](=O)[O-] |
15,947,922 | CCS(=O)(=O)c1ncc(-c2ccc(-c3nc(C(F)(F)F)cn3-c3cc(Cl)ccc3Cl)s2)cc1C |
142,474,271 | C[C@@H](Nc1nc(NCC2CCCCC2)nc2c(CCN)cccc12)c1cccs1 |
6,974,756 | O=C(Nc1ccc(F)c(Cl)c1)[C@H]1C[C@@H]2CC[C@@H]1C2 |
50,939,465 | O=C(NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1)C1CNC1 |
4,416,807 | CCn1cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)cn1 |
157,178,880 | CCC12CC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)(C1)C2 |
152,780,187 | Cc1cn(-c2cccc3c2=NC(=O)C(=O)N=3)cn1 |
134,359,921 | Cc1ccccc1NCc1cnc(N)cn1 |
3,108,736 | Cc1ccc(Cl)cc1N(CC(=O)NCCOc1ccccc1)S(=O)(=O)c1ccccc1 |
43,114,456 | CS(=O)(=O)CCC(N)c1nc2ccc(Cl)cc2[nH]1 |
68,562,612 | COc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2OC2CCC(O)CC2)c1 |
71,400,394 | CCCCCCCCCCCCOc1nc(OCCCCCCCCCCCC)nc(C(C#N)C#N)n1 |
130,423,353 | CCOc1n[nH]c2ncc(-c3ccc(CC(=O)Nc4cnc(C)c(C(F)(F)F)c4)cc3)cc12 |
159,482,820 | C(=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1 |
136,097,363 | Cc1ccc([C@H](Nc2nsnc2Nc2ccc(Cl)c(S(N)(=O)=O)c2O)C(C)(C)C)s1 |
23,611,980 | COc1ccc(OCC(=O)OC2=C(C(C)=O)N(Cc3ccccc3)S(=O)(=O)c3ccccc32)cc1 |
141,478,894 | COCCC(C(=O)OC(C)(C)C)n1cc(OC)c(C2C=CC=CC2(C)C#N)cc1=O |
163,537,155 | CC(C)CCN(CCC(C)N)CCC(C)O |
160,653,335 | CCN(C)C(=O)C[S@@]1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/CCC1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3 |
87,819,597 | CCCCCCC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)c(CCCC)c(CCCC)c2)=C1.[Ni] |
148,574,835 | COC(=O)CCn1c(=O)n(CCCSCCO)c(=O)n(CCC(C)=O)c1=O |
163,855,163 | COc1ccc(OCCOS(C)=O)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1 |
71,136,460 | CCN/C(=N\CCCN(C)C)n1ncc(C(=O)N(C)[C@H](CC)CCc2cc(N)n3ncc(-c4ccc(-c5ccccc5F)nc4)c3n2)n1 |
22,549,781 | CCN(C(=O)c1cn(-c2cccc(OC)c2)c(=O)c2ccccc12)c1cccc(Cl)c1 |
5,755,701 | C/C(CC(=O)Nc1cccc2c1CCCC2)=N/NC(=O)C(=O)Nc1cccc(C)c1 |
143,816,814 | C/C(=C\SCC1CCNCC1)C(=O)N1CCCC2CCCCC21 |
66,824,079 | O=S1(=O)CCN2C=CC=C(c3cccc(Cl)c3Cl)C2=N1 |
84,589,665 | CN(C)c1cccc(CNC(=O)NCCc2cn3c(n2)CCCC3)n1 |
87,545,751 | Cc1cn([C@H]2C[C@@H](SSCCN)[C@@H](CO)O2)c(=O)[nH]c1=O |
97,136,028 | CNC1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12 |
169,261,156 | O=C1c2c(F)cccc2N1Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1 |
145,423,308 | CC1(N)C=CC2=C(C=C1)C=CC(C)(CCCCS(=O)(=O)O)C=C2 |
53,629,651 | Cn1ccc(NC(=O)c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)n1 |
158,969,784 | CC(=O)Nc1ccc2c(c1)CCCN2Cc1ccc(C(C)(C)O)cc1.CC(=O)Nc1ccc2c(c1)CCCN2Cc1ccc(C(C)C)cc1.CC(=O)Nc1ccc2c(c1)CCN2Cc1ccc(C(C)(C)O)cc1.CC(=O)Nc1ccc2c(c1)CCN2Cc1ccc(C(C)C)cc1.CC(=O)Nc1ccc2c(ccn2Cc2ccc(C(C)(C)O)cc2)c1 |
70,180,104 | O=C(O)C(C(=O)O)c1cc(F)c(Cl)cc1[N+](=O)[O-] |
87,420,532 | CC(C)(C)c1ccc(C(Cc2ccc(C(=O)CO)cc2)/C(Cl)=N/O)cc1 |
170,935,343 | Cc1cc(Oc2[c-]c3c(cc2)c2cc(C(C)(C)C)ccc2n3-c2cc(C(C)(C)C)ccn2)[c-]c(C2=N[C@]3(C)c4ccncc4C(C)(C)[C@]3(C)O2)c1.[Pt+2] |
1,228,480 | COc1ccc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)cc1 |
92,512,277 | Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N/N=C\c2cccc(Oc3ccccc3)c2)c(C)c1 |
68,160,130 | Cn1c(-c2cncs2)nc2ccc(N3CCN4CCC3CC4)cc2c1=O |
3,249,325 | CC(C)(C)[N+](C(C)(C)C)(C(C)(C)C)C(C)(C)C |
117,874,459 | CC(CO)C(=O)N[C@@H](CCCCN)C(=O)O |
19,843,266 | Cc1cc(N)c(C(=O)O)s1 |
95,053,382 | Cc1ccc([C@@H]2CCCN2C(=O)Cc2ccc(F)cc2)cc1 |
118,181,657 | CCCOC1CCC(C2CCC(C)C(F)C2F)CC1F |
23,518,957 | [C-]#[N+]c1ccc2[nH]cc(C3CC3CNCc3cccnc3)c2c1 |
158,506,591 | C.C.COC(=O)c1cc(C)cc2cccnc12.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc(C(C)(C)O)c3ncc(Cl)cc3c2)c1.Cc1ccc(N)c(C(=O)O)c1 |
169,235,155 | CC(C)(C)OC(=O)N1CCN(S(=O)(=O)CC/N=C(\NS(=O)(=O)c2ccc(F)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 |
142,221,220 | C=C/C=C(\C=C/C(C)OC)C(O)CNc1ccccc1/N=C/COC(C)C=C.C=CCC.CCC(=O)OC |
9,808,620 | CCCCCCCCCCCCCCCCCC(=O)N(CCCCc1ccccc1)C[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O |
158,994,692 | C=P(C)(C)CC[C@H]1OC(n2cc(C(OC(=O)OCC3c4ccccc4-c4ccccc43)C(C)=O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cc(OCC(C)=O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2ccc(=O)n(CCC(C)C(=O)O)c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2ccc(=O)n(CCC(C)C(=O)O)c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2ccc(=O)... |
130,402,201 | O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2CC3CCC(C2)C3(O)CNC(=O)C2CC(O)C(O)C2)c1 |
57,889,494 | CC(C)C(NC(=O)CC(C)(C)C)C(=O)N1CCC(c2ccc(Cl)cc2)CC1 |
88,260,276 | C[Si](C)(C)CCl.NN.O=C(Cl)c1ccccc1 |
2,994,798 | CCC(=O)c1ccccc1OCCOCCN1CCCCC1 |
140,360,004 | NC(Cc1ccccc1)C(=O)OCN=C=O |
7,755,039 | C[C@@H](Sc1ccc2ccccc2n1)C(N)=O |
71,072,746 | CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1Cl)c1cc(-c2ccc(N)nc2)nc2ccnn12 |
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