CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
164,853,230 | CCOC(=O)c1c[nH]c2cc(Cl)c(Br)cc12 |
138,746,197 | C=COCCCCCC(=O)N(C)C |
124,509,202 | Cc1cccc([C@]2(O)CCC[C@@H]2C)c1 |
68,348,185 | CC(Oc1ccccc1C1=CCC=N1)c1ccccc1 |
141,734,971 | CCCCCCCCOc1cc(O)cc2oc3cc(O)c(O)cc3c(=O)c12 |
169,695,824 | Cc1cnn2ccc(-c3c[nH]c4nc(NC5CCN(C)CC5)ncc34)cc12 |
154,284,034 | N#CC=CS(=O)(=O)c1ccccc1I |
69,725,305 | COC(=O)CCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1cccc(NC(=O)CCCCCCCCC(=O)OC)c1-2 |
167,062,687 | CNCCC1=CC(C(C=O)CO)CCC1 |
59,861,502 | c1ccc(-c2ccccc2-c2c3ccccc3c(-c3ccc(-c4ccc(-c5c6ccccc6c(-c6ccccc6-c6ccccc6)c6ccccc56)c5ccccc45)c4ccccc34)c3ccccc23)cc1 |
158,842,636 | CCOC(=O)c1cc2cc([N+](=O)[O-])c(OC)c(OC)c2oc1=O.CCOC(=O)c1cc2ccc(O)c(O)c2oc1=O.CCOC(=O)c1cc2ccc(OC)c(OC)c2oc1=O.CCOC=C(C#COOCC)OOCC.COc1c([N+](=O)[O-])cc2cc(C(=O)O)c(=O)oc2c1OC.Oc1cccc(O)c1O |
156,253,571 | CC(C)(C)[S+]([O-])NCc1nccc(-c2ccc3occ(CO)c3c2)c1F |
118,898,379 | CC(C)c1ccc(Cl)cc1NC(=S)NC(=O)NC1Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2C1 |
156,041,810 | Cn1cc(C(c2ccc(C(F)(F)F)cc2)c2c[nH]c3c(F)cccc23)c2ccccc21 |
140,802,459 | CN1C(=O)C(NC(=O)c2cc(C3(c4ccccc4)CC3)on2)COc2ccccc21 |
14,529,960 | C(=C/c1ccc(-c2ccccc2)o1)\c1ccccc1 |
92,577,900 | OCCn1ncc(-c2ccnc(N3CCCC3)n2)c1[C@H]1CCCN1C1CCCCC1 |
100,115,508 | CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)Cc1ccccc1 |
139,503,707 | CCc1cc(CN2CC3CC(C2)N3S(C)(=O)=O)cc(F)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1F |
158,819,383 | C.C.C.C.C.C=O.C=O.CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C.CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.Nc1ncnc2c1ncn2CCOCP(=O)(O)O.O=C=O |
88,509,548 | CC1=C(C(=O)O)C(c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)C(C(=O)O)=C(C=O)N1 |
132,008,645 | CC(C)Oc1ccc(OC#N)cc1C(F)F |
155,010,298 | CC1(C)c2ccccc2C2C=CC(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3ccccc3-c3ccccc3N(c3ccccc3)c3ccc4c5ccccc5c5ccccc5c4c3)=CC21 |
52,946,195 | C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@](C)(O)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O |
140,058,471 | CCCCC12CC3CC(CCCC)(C1)CC(C14CC5(CCCC)CC(CCCC)(CC(c6ccc(O)c(F)c6)(C5)C1)C4)(C3)C2 |
146,561,502 | COc1cc(N2CCN(C)CC2)ccc1Nc1cc(-c2cc3cnn(C)c3cc2F)ncn1 |
19,104,821 | CC1(C)CN(c2ccccn2)c2cc3[nH]cnc3cc2O1 |
162,380,260 | COc1ccc2nc(N(Cc3cncs3)C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)sc2c1 |
156,197,187 | Cc1ccc(C(=O)Nc2ccc(Oc3ccnc4cc(OCc5ccccc5)cnc34)c(F)c2)c(=O)n1-c1ccc(F)cc1 |
18,001,170 | CN1CCN(C2CCN(C(=O)c3cc(F)cc(F)c3)CC2c2ccccc2)CC1 |
124,979,543 | Nc1[nH]nc2nc([C@@H]3CCCN(S(=O)(=O)c4cn[nH]c4)C3)ccc12 |
88,008,810 | [CH]CCP(C(CC)(C1CCC(O)C1)C1CCC(O)C1)C(CC)(C1CCC(O)C1)C1CCC(O)C1.[Pd] |
100,483,870 | CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(C)cc1 |
152,781,166 | CCC(Cc1ccc(OC(C)(C)C)cc1)C(=O)C(N)=O |
121,366,482 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCSSC(C)(C)CNC(=O)CCCc1ccccc1 |
137,500,751 | N#CCC1(n2ncc(-c3cc(-c4ccn[nH]4)cc4ncccc34)n2)CN(S(=O)(=O)C2CC2)C1 |
70,792,116 | CS(=O)(=O)N1CCC(NC(=O)c2noc(-c3cnc4[nH]ccc4c3NC3[C@@H]4CC5C[C@H]3CC(O)(C5)C4)n2)CC1 |
160,039,512 | [B-]C.[B-]C.[H][H] |
95,668,998 | Cc1ccc(O)c(NC(=O)[C@H]2COCCO2)c1 |
160,262,064 | C.CC(C)(CO)CN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCNCCc1ccc(Cl)cc1 |
159,182,258 | Fc1ccc(OC2CC2)c(Br)c1.OB(O)c1cc(F)ccc1OC1CC1 |
14,411,124 | COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1 |
145,575,126 | C=S.CCOC.COc1ccc(/C=C/C=O)c2ccc(C)nc12 |
90,303,312 | CCCCCCCCCCC(COC(=O)[C@H](C)O)OC(C)=O |
90,088,130 | C=C(C)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1 |
158,798,813 | COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4ccc(N5CCNCC5)nc4)ccc3OC)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4ccc(S(=O)(=O)NC5CC5)cc4)ccc3OC)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4cnc(N(C)C)nc4)ccc3OC)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4cncc(C#N)c4)ccc3OC)CC(=O)NC1=O)C2 |
30,966,407 | O=C(CSc1nccn1-c1cccc(Cl)c1)N1N=C(c2ccco2)C[C@@H]1c1ccco1 |
15,945,485 | Cc1cc(C)cc(NC(=O)Cn2c(SCc3cc(C)ccc3C)nc3ccncc32)c1 |
4,110,632 | O=C(c1cc(-c2ccccn2)nc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 |
142,450,128 | Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCN(C(=O)[C@H]4CCCN4)[C@H](CO)C3)cnc12 |
90,042,722 | CC(C)(C)OC(=O)N1CCC(Oc2ccc(C=CC(=O)N3CCOCC3)cn2)CC1 |
71,496,166 | COc1cc(-c2noc(Cc3ccc(F)cc3)n2)ccc1OCCN1CCCC1 |
8,627,973 | CSc1ccccc1NC(=S)Nc1ccc(F)cc1 |
25,695,496 | CC(C)c1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)NCC(F)(F)F)CC2)cc1 |
46,315,058 | Cc1ccnc(-c2ccccc2)c1[N+](=O)[O-] |
100,370,031 | CCN(CC)c1ccc(CNC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)CC)cc1 |
68,224,968 | CCc1[nH]nc2cc(C(C)(C)C)ccc12 |
100,744,108 | Cc1ccccc1CN(C(=O)CN1C(=O)c2cccc3cccc1c23)[C@@H](Cc1ccccc1)C(=O)NCC(C)C |
3,443,490 | CC(C)(C)c1cc(Cn2ccnc2)ccc1O |
7,096,485 | CC[C@@H](C)N(CN1C(=S)SC2=NC(=O)CCCN21)[C@@H](C)CC |
85,991,343 | C#CCCCOC(=O)C=C |
163,712,516 | O=NN(Nc1ccccc1)c1ccc([N+]([O-])=NO)cc1Cl |
129,144,935 | C/N=C(/C=C(\N)c1cc(C)c(N=O)cc1C)C(F)(F)F |
123,541,657 | Cc1cc(-c2cccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2)ccc1-c1ccc2c3ccccc3c3ccccc3c2c1 |
163,871,090 | C[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3Oc4c(O)ccc5c4[C@]23CC5N1C |
158,177,685 | C1=CN=COC1.C1=COC=NC1.C1=Cc2ccccc2OC1.C1=NCCCO1.C1=Nc2ccccc2CO1.C1CCNCC1.C1COCCN1.C1COCOC1.C1CSC2CCN2C1.O=c1ccoc2ccccc12.c1ccc2c(c1)CCCO2.c1ccc2c(c1)Nc1ccccc1S2 |
125,657,177 | Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)c1 |
117,696,670 | CCCC(CSC(=O)OCC)OC(=O)OCC |
122,677,727 | CCC(CC(C)c1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1)c1ccc(OCC2CO2)cc1 |
13,537,493 | Cc1cc2c(c(C[S+]([O-])c3nc4ccccc4[nH]3)c1)N(C)CCC2 |
162,468,477 | Cc1ccc(CC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)nc(N3CCCC(C)C3)c2)cc1 |
99,655,015 | Cc1cc(/C=N\NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)c(C)n1-c1cccc(Br)c1 |
21,959,348 | O=C(Nc1ccc(C(F)(F)F)c(OCCN2CCCC2)c1)c1cccnc1Cl |
58,845,646 | CC(C)C/C(=N/O)C1(C)CC1 |
157,440,587 | Cc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(C)(C)C)c2)cc1N1C=C(c2cnn(C)c2C)NN1 |
100,408,231 | O=C1CN(C(=O)c2ccc(N3CCCCS3(=O)=O)cc2)c2ccccc2N1 |
144,426,471 | Cc1ccc2c(c1)N=C(c1ccccc1)C(C)(c1ccccc1)N2 |
57,511,565 | CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C(CC)N2Cc3ccccc3C2=O)c1 |
95,842,336 | COCC(=O)N1CC(c2nc(C)cc(Nc3nc(C)cc(C)n3)n2)C1 |
166,496,383 | CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)[c-]c2ccccc21.Cc1ccc2c(n1)oc1c(-c3cc(-c4c(C)cc(-c5ccc(-c6cnccn6)cc5)cc4C)c(C)cn3)[c-]ccc12.[Ir+3] |
163,557,238 | c1ccc([N+]2(I3COc4cc5ccccc5cc4O3)Oc3cc4ccccc4cc3O2)cc1 |
15,480,923 | FC(F)(F)c1ccc2cc(CBr)ccc2n1 |
100,087,357 | O=C(Cc1[nH]nc2ccccc12)N[C@@H](Cc1ccccn1)C1CC(O)C1 |
132,075,593 | c1ccc(-c2nc(-c3ccccc3)c3c4cc(-c5cccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c5)ccc4n(-c4ccccc4)c3n2)cc1 |
53,089,151 | Cc1oc(-c2ccc(Cl)cc2)nc1Cn1nnc(C(=O)Nc2ccc(F)c(F)c2)c1C |
129,466,669 | COc1ccc([C@@H](NC(=O)C2CC=CC2)C(=O)O)cc1 |
161,664,851 | [Er+3].[La+3].[O-2].[O-2].[O-2] |
125,693,307 | O=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O |
23,160,476 | CCCCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCCCC)OCCCC |
146,233,460 | [H]/N=c1\c(C)nc(C)cn1C(C)(CC)OC(C)CCCN |
118,686,026 | O=c1nc(OCc2cc(F)c(F)cc2F)cc2n1C[C@@H]1CCCN21 |
51,960,645 | Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccccc3OCc3noc(C)n3)C2)n1 |
141,728,560 | CNCC(=O)N[C@@H]1CCC[C@@H]1NC(=O)C1Sc2nccc3c2C1NC(=O)N3c1ccnc(-c2ccccc2)c1 |
145,092,048 | CCC1C(c2cc3c(cc2C#N)N(C)CCC3)=CC=CN1C |
143,130,693 | COC(=O)c1cc2n(n1)CC(C)(C(O)NC1CCC(C)CC1)N(Cc1ccccc1OC)C2=O |
25,162,151 | N#Cc1ccccc1Sc1ccccc1C(=O)NCC(c1ccco1)N1CCCCC1 |
20,407,557 | Cc1nn(C)c(C)c1Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1 |
58,299,937 | CC(C)(C)[Si](C)(C)OCCN1CCN(c2ccc(Br)nc2)CC1 |
158,026,921 | CCC(=O)N[C@@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=Nc2ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)c4)ccc3c2C1)c1ccccc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5c6c(ccc5c4)N=C([C@@H]4C[C@@H]5CCC[C@@H]5N4C(=O)[C@@H](NC(=O)OC)C(C)C)C6)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2... |
59,394,453 | CC(C)(C)OC(=O)N1CCc2ncnc(Oc3ccc4[nH]ccc4c3)c2CC1 |
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