CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
141,953,831 | [H]/N=C(\N)c1ccc(CNC(=O)c2cccc3cc(N(CC(=O)O)S(=O)(=O)c4cccc5scnc45)ccc23)cc1 |
68,205,849 | C[N+](C)(COc1ccccc1)C1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1 |
159,533,290 | CCCCCCCCC1OC(=O)C(CCN(C)C(=O)OC(C)(C)C)OC1=O.CCCCCCCCC1OC(=O)C(CCNC)OC1=O |
156,550,686 | CO[C@@H]1CCN(c2nccc(Nc3cc4c(C(C)C)cnc(N5C[C@H](CS(C)(=O)=O)[C@H]5C)c4cn3)n2)C[C@@H]1F |
152,600,762 | NNc1cnc(-c2ccc(OCc3ccccc3)nc2)cn1 |
161,097,245 | C.CCC[Si](C)(C)O[Si](C)(C)C |
18,435,485 | N/C(=N\CCO)N1CCNCC1 |
162,425,791 | C[C@@H](NC(=O)OC(C)(C)C)C(CO)CC(C)(C)CCNC(=O)OC(C)(C)C |
144,938,362 | C[SiH]1(C)c2cc(-c3ccc(-c4ccccc4)cc3)ccc2-c2ccc(-n3c4ccc(-c5ccc(-c6ccccc6)cc5)cc4c4cc(-c5ccc(-c6ccccc6)cc5)ccc43)cc21 |
87,069,674 | CC(C)(C)OC(=O)C(Br)CCOc1cnc(Cl)nc1 |
139,393,749 | CCOC(=O)C1C[C@H](C)N(C(C)=O)c2ccc(-c3ccc(S(=O)(=O)CC(C)C)cc3)cc21 |
125,793,173 | Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2c(Cl)cccc2Cl)c2ccccc2)cc1 |
22,723,963 | Cc1cc(CCCCC(=O)Nc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc(-n2c(C)ccc2C)c1 |
167,268,890 | C#CCCC(=C)NC(=O)COc1ccc(C)c(C)c1 |
69,385,192 | CCCCOC(=O)NC(CC(=O)O)c1c(C)cc(C(N)=O)cc1C |
118,543,633 | N#Cc1cccc(-c2cccc3c2sc2c3ccc3sc4c(-c5cccc(C#N)c5)cccc4c32)c1 |
28,892,625 | Cc1cccc(N2C[C@H](C(=O)Nc3cccc([N+](=O)[O-])c3C)CC2=O)c1 |
46,506,153 | CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21 |
69,089,939 | Clc1ccc2c3c4oc5ccccc5c4ccc3n(-c3ccccc3)c2c1 |
129,477,388 | CO[C@@H](C)CCC(=O)N1CCC[C@H](N(C)Cc2ccccn2)CC1 |
13,502,869 | CC(=O)C(c1ccc(Cl)cc1)C(C)CC#N |
89,972,504 | CC(=O)N[C@H](CSSCCCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(N)=O |
71,623,230 | CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1 |
142,526,048 | C=C(S)Nc1sc2c(c1C(=O)S)CCCC2.CC |
69,837,716 | Cc1nc(OC(N)=O)sc1C(=O)Nc1ccccc1[N+](=O)[O-] |
142,738,363 | NC(=O)c1cc(-n2ccnc2)cc2cc[nH]c12 |
144,961,021 | CN1CCC(NC(=O)[C@H]2[C@H](c3ccncc3)[C@@H]3CC[C@H]2O3)CC1.[H][H] |
23,442,952 | CSc1ccc(C2=C(c3ccccc3)C(=O)OC2)c(F)c1 |
158,220,905 | C.CCCC[N+](CCCC)(CCCC)CCCC.CS(=O)(=O)OC[C@H]1O[C@@H](n2c3ccc(F)cc3c3c4c(c5c6cc(F)ccc6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@@H](O)[C@@H]1O.O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@@H]1OC2COC(C2O)C1O |
91,795,509 | CN(C)c1ccc(CC(=O)NC2CCN(C3CCOCC3)CC2)cc1 |
100,316,638 | CCCC[C@H](CC)CNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1 |
118,131,034 | COc1cc(F)cc(-c2nn(C(C)c3oc(=O)c4ccccc4c3C3=CC4CCC(C3)N4C(=O)OCc3ccccc3)c3ncnc(N)c23)c1 |
144,778,791 | CCC1CCC(N(C)C(C)C2=NC=CC(C(C)C)C=C2)CC1 |
142,235,440 | C=CN(C/C=N/C=N/CC)c1ccc(NC(=C)Nc2cc(C(C)(C)C)ccc2OC)c2ccccc12.CC |
17,576,716 | [H]/N=C1C(=C\c2cc(C)n(-c3ccc(OCC)cc3)c2C)/C(=O)N=C2SC(c3ccccc3F)=NN2/1 |
92,366,856 | CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)Nc3ccccc3OC)c3ccccc3C(=O)N1CC2 |
154,156,139 | [CH3-].[CH3-].[CH].[CH].[CH].[Ru+2] |
18,514,496 | CCC(C)P(=O)(C(=O)c1c(C)cccc1C)c1ccccc1 |
27,109,770 | Cc1cc(C)c(NC(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)c(Cl)c1 |
163,272,919 | Fc1cc(N=C=S)cc(F)c1C#Cc1ccc(-c2ccc(C3CC3)cc2)cc1 |
18,995,481 | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCCBr |
169,307,871 | CCOc1cc(NC(=O)C2CCCCN2)ccc1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1 |
126,726,647 | COc1ccc(C(NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NCc3ccc(C)cc3)cc2)c(OC)c1 |
58,522,426 | CC(=O)C[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)NC(C)C)c4n3)cc21 |
95,145,713 | Cc1nc(CN(C)C(=O)NC[C@H]2CCCO[C@H]2c2ccccc2)cs1 |
167,304,310 | C[C@H](Oc1cc(-n2nc3n(c2=O)CCC2(CC2)C3)c(F)cc1C(=O)Nc1c(F)cccc1Cl)C1CCC1 |
52,398,317 | C[C@@H](CC1CC1)N1CCC(n2cc(-c3cccnc3)nn2)CC1 |
89,045,599 | C=C1c2ccccc2N(c2cccc(-c3cccc(N4c5ccccc5C(C)(C)c5cc(C(C)(C)C)ccc54)c3)c2)c2ccc(C(C)(C)C)cc21 |
24,297,833 | CCCCC(=O)Nc1ccc2c(c1)OCC(=O)N2Cc1ccccc1F |
54,307,149 | CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CC(=O)NCC(N)=O)Cc1ccc2ccccc2c1 |
135,838,248 | Nc1nc2ccc3cccc(N)c3c2c(=O)[nH]1 |
66,591,668 | O=C(Oc1ccccc1)c1ccccc1/C=C/c1ccccc1C(=O)Oc1ccccc1 |
157,766,416 | CC(=O)C(N)(Cc1ccc(O)c(O)c1)CC(C)C |
124,254,493 | CCOc1c(Br)cc(Br)cc1CNc1cccc(C(=O)O)c1 |
135,879,618 | O=C(O)CNC(=O)c1nc(C(F)(F)F)c2onc(-c3ccccc3)c2c1O |
70,053,421 | CC(C)(C)OC(=O)[C@H](C1CCCCC1)N1C=COC(=O)C1 |
67,038,166 | CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(Cc4ccccc4)C(=O)NCC4CCCCC4)CC3)cc2)cc1 |
9,898,272 | COc1cc(C[C@@H]2c3c(cc(OC)c(OC)c3OC)CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc3cc(OC)c(OC)c(OC)c3[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC |
51,367,602 | COc1cccc2cc(C(=O)Nc3cccc(C)n3)/c(=N/c3ccc(F)cc3Cl)oc12 |
126,713,956 | O=C(c1ccccc1)c1cnc(-c2ccccc2)nc1COC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F |
125,624,105 | CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccccc2)cc1C |
163,735 | CN1CC(O)N(c2cc(C(C)(C)C)ccn2)C1=O |
3,196,702 | COc1cccc(C(C(=O)NC2CCCC2)N(Cc2ccccc2OC)C(=O)c2ccco2)c1 |
19,228,056 | Cc1cc(Br)cc(C)c1OCC(=O)Nc1nnc(C2CC2)s1 |
141,502,636 | COC(C)(C)C(=O)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 |
89,682,906 | C/C(CO)=C(/C)Cc1ccccc1 |
13,523,886 | COc1ccc(C(O)c2ccccc2[N+](=O)[O-])cc1 |
124,944,030 | CNc1cnc(C[C@@H]2CCCN(Cc3nccn3C(C)C)CC2)cn1 |
88,419,839 | Nc1nc(/C(=N/OCc2cc(Cl)c(O)c(O)c2Cl)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4ncncc4-c4ccc(O)c(O)c4)CS[C@H]23)cs1 |
19,810,016 | C=C(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC)cc3)cc2[N+](=O)[O-])cc1 |
143,201,915 | CC(/C=C/C1C(C)CCCC1(C)C)=C\C=C\C(C)=C\C(=O)Oc1ccc(Cc2c(C)cc(OCC(=O)O)cc2C)cc1C(C)C |
132,093,757 | C[C@H]1CCC(c2nc3c([nH]2)CCc2cc4c(cc2-3)OCc2cc(-c3cnc([C@@H]5CC[C@H](C)N5C(=O)OC(C)(C)C)[nH]3)ccc2-4)N1C(=O)OC(C)(C)C |
158,692,190 | CC.CC.CC.CC.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.c1ccc(Cc2ccccc2)cc1.c1ccc2ccccc2c1 |
89,574,698 | CN1CC(C(=O)NC(CC(=O)O)Cc2ccc(-c3ccccc3)cc2)=CC=C1O |
57,383,515 | [C-]#[N+]C(c1ccc(CI)cc1)S(=O)(=O)c1ccc(C)cc1 |
166,685,193 | Cc1cnc(-c2ccc(Cc3cc(C(=O)NC4CCOCC4)c4c(c3C)CCO4)cc2)s1 |
25,984,812 | C[C@@H](Sc1ccc(Cl)cc1)C(=O)NCc1nnc2ccccn12 |
130,313,457 | COC(=O)CCC[C@H]1CC2OC(C)(C)OC2O1 |
122,639,532 | Cc1ccc(NC(=O)Nc2ccc(-c3ccccc3)c3c2C(=O)NC3)cc1 |
126,442,804 | CN(CCC[C@@H]1CCCO1)C(=O)NCCn1cccn1 |
89,451,053 | O=C(Nc1ccc(Cc2ccccc2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12 |
28,562,219 | COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(S(N)(=O)=O)cc3)C2)cc1OC |
142,540,908 | C=C/C=c1/c(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3-c3cc5c(cc3C4(C)C)-c3c(ccc4ccccc34)C5(C)C)cc2)cccc1=C |
3,956,082 | COc1ccccc1-c1cc(-c2ccccc2)c(C#N)c(N)c1C#N |
155,429,593 | C=NOCCCNC(=O)CCCCC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)Nc1ccc(OC(=O)N2c3cc(ONc4cc(C(=O)Nc5ccc6sccc6c5)n(C)c4)c(OC)cc3C(=O)N3c4ccccc4C[C@H]3C2S(=O)(=O)O)cc1 |
155,339,284 | CCCCOc1cc(/C=C(\C(N)=O)N2C(C)=CC(C)C=C2C)ccc1OC |
57,820,638 | O=C(Nc1cccc(Cc2ccccc2)c1)C1=C(O)CC(c2ccccc2)OC1=O |
163,373,292 | COc1cc(C#N)cc2[nH]c(C(=O)NC(CC(C)C)C(=O)N3C[C@]4(C[C@H]3C#N)C(=O)Nc3ccccc34)cc12 |
85,675,989 | C#CCCCC(C(C)=O)C(=O)OC(C)(C)C |
144,372,822 | CC.Cc1ccc(CCN2CCN(C(=O)Cc3ccc(N(N)/C=N\N)cc3)CC2C)cc1COC=O |
139,853,643 | CCCCCc1ccc(C2CCc3c(ccc(C#Cc4cc(F)c(F)c(F)c4)c3F)C2)c(F)c1F |
153,175,265 | c1ccc(N(c2ccc(-c3ccccc3-c3cccc4c3oc3ccccc34)cc2)c2ccc3c(c2)sc2ccccc23)cc1 |
22,509,377 | CCOC(=O)CCN1CCC2(CCc3ccccc32)CC1 |
100,508,447 | CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1cc(Cl)ccc1Cl |
97,643,656 | C/C=C\C(=O)O[C@H](C)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 |
140,262,469 | O=[N+]([O-])c1ccc2[nH]c(-c3ncco3)cc2c1 |
98,376,147 | CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC |
68,194,306 | CC(Oc1cc(-c2ccc(CN(C)P(C)(C)=O)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl |
124,761,548 | CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H]1OCC(=O)OC(C)(C)C |
68,834,590 | Cc1c(-c2cccc(OC(C)c3ccccc3)c2)sc(C(=O)O)c1OCC(=O)O |
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