CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
125,073,880 | CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O |
17,547,731 | FC(F)(F)c1ccc(N2CCN(c3ncnc4sc(-c5ccccc5)cc34)CC2)nc1 |
88,013,728 | C=C(CC(CCCC)CCCCCCC)C(=O)O |
97,515,541 | COc1nn(C)c2c1CCCN(S(=O)(=O)c1ccccc1F)C2 |
165,100,541 | C1=Cc2ccccc2C1.C1=Cc2cccnc2C1.C1=NCc2ccccc21.C1=NCc2cccnc21.C1=Nc2ccccc2C1.C1=Nc2cccnc2C1.c1cc[nH]c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)NCCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccccc1.... |
143,681,704 | CCc1sc(C)c2c1OC(CO)CO2 |
3,151,473 | [H]/N=c1\c(C(N)=O)cc2c(=O)n3ccccc3nc2n1CCCOCC |
168,386,411 | C=C(C)C(=O)NCCNC(=O)C(Cc1cccc2c1oc1ccccc12)N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(Cc1cccc2c1oc1ccccc12)C(=O)NCCNC(=O)C(=C)C)C5=O.COc1cccc(Oc2cc3c4c(cc(Oc5cccc(OC)c5)c5c6c(Oc7cccc(OC)c7)cc7c8c(cc(Oc9cccc(OC)c9)c(c2c45)c... |
124,506,102 | Cc1csc(S(=O)(=O)CC(=O)N2C[C@H](C)O[C@@H](C)C2)n1 |
161,221,439 | CC(C)CN(Cc1ccccc1)C[C@@H](O)[C@@H](N)Cc1ccccc1.CC(C)CN(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CO[C@@H]2OCC[C@@H]21 |
118,534,798 | CCCCCCc1ccc(-c2cccn2CCCc2ccc(-c3nn[nH]n3)s2)cc1 |
16,090,893 | COc1ccc(-c2cc(N)c(C(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1OC |
861,424 | O=C(CSC1=NCCS1)Nc1ccc(F)c(Cl)c1 |
4,854,692 | CC(=CC(=O)C(F)(F)F)NCc1ccco1 |
140,515,208 | CS(=O)(=O)N(Cc1cccc2ccccc12)c1ccc(C(=O)NCc2ccc(C(F)(F)F)nc2)cc1 |
135,339,619 | Cn1ncc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21 |
67,433,518 | CC(Nc1cccc(N)c1C#N)c1nc2cccc(C(=O)O)n2c1-c1cncc(F)c1 |
169,299,979 | CN1CCC[C@H]1COc1nc(N2C[C@@H](N)[C@@H](F)C2)c2cc(Cl)c(-c3cccc4sc(N)nc34)c(F)c2n1 |
109,338,723 | CC(C)Nc1cc(C(=O)Nc2ccccc2)ncn1 |
170,516,151 | c1ccc(-c2ccccc2-n2c3ccccc3c3cccc(-n4c5cccc(-c6ccccc6)c5c5c([Si](c6ccccc6)(c6ccccc6)c6ccccc6)c(-c6ccccc6)ccc54)c32)cc1 |
117,695,500 | C[C@@H]1CC1c1ccc(F)cc1 |
124,941,011 | CNc1cc(N2CC[C@](O)(CNC(=O)c3ccnn3C)C2)ncn1 |
157,618,563 | [C-]#[N+]c1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)cc1 |
95,976,095 | Cc1cc(C)c(CNC(=O)N[C@@H]2CCN3CCCC[C@H]23)c(=O)[nH]1 |
146,366,161 | CC(C)c1ccnc(CS)c1 |
88,129,319 | CCCCC(O[Si](C)(C)C(C)(C)C)c1ccsc1/C=C(/C(C)=O)C(=O)O |
140,736,257 | CCNC(=O)[C@](O)(CC)c1ccc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1 |
139,480,827 | Cc1c(CCC(=O)O)ccc(OCC2=C(C3CCCC3)CCC2)c1F |
4,914,682 | CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3cc(OC)ccc3oc2=O)cc1 |
88,682,195 | CCCCCCCCCCCCCCCCC(C)(O)C[N+](C)(C)CCCCCCCCCC(=O)[O-] |
128,970,652 | CCc1nn(C)c(CC)c1CN[C@H]1CCO[C@@H]1c1nccn1C |
117,974,680 | COc1cc(OCc2nc(C3(O)CCOCC3)sc2C)c2cc(-c3cn4nc(C(C)F)sc4n3)oc2c1 |
89,883,145 | C[C@]12CCC3C(CCC45CC4NC(=O)CC[C@]35C)C1CC=C2c1cccnc1 |
142,715,454 | COC(=O)C1(c2nc(-c3ccc(NC(=O)Nc4ccc(C)cc4)cc3)no2)CCCCC1 |
59,948,337 | O=C(O)CCC/C=C\C[C@H]1C(O)CC(O)[C@@H]1/C=C/C(O)CCc1cccs1 |
132,224,183 | C[C@]12CCN(C1)c1ccc(-c3cccc(C(F)(F)F)c3)nc1N2 |
142,214,475 | N=N/C(=N\N)C(=O)CC(=O)c1nc2ccccc2n1Cc1ccccc1 |
156,746,718 | C[C@H]1CN(CCCN)C(=O)C(=O)N1C(=O)NC(C(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1ccc(O)c(F)c1F |
90,406,419 | Cn1cnc(S(=O)(=O)N2CC(Nc3cccc(C(F)(F)F)n3)C(c3ccccc3F)C2)c1 |
53,336,112 | COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4cc(Cl)ccc4C)CC3)nc2N)cc1Cl |
163,547,958 | C[C@@H]1CCCP1c1ccccc1 |
244,408 | CC1CCN(CCC(=O)c2ccccc2)CC1 |
44,595,539 | CC(NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1)c1ccccc1N |
137,044,592 | Cc1cccc(COc2ccc(/C=C3\S/C(=N/c4cccc(Cl)c4Cl)NC3=O)cc2Br)c1 |
59,329,524 | CCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5ccc(Cl)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1 |
66,733,006 | CCn1ncc2c(NC3CCOCC3)c(C3=NOC4(C3)CC(NC(C)=O)C4)cnc21 |
100,639,018 | C[C@H](c1ccc(Cl)cc1)[C@@H](C)N(C)CC(=O)O |
23,337,942 | CCOP(=O)(SCC)SCCSCC |
70,154,760 | CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC(O)(O)C4=C3CC[C@]12C |
126,638,386 | Nc1ncnc2c1ccn2[C@H]1C[C@H](O)[C@@H](COc2ccc3cc(Br)cnc3c2)O1 |
17,817,985 | CC(C)c1ccc(N(C)C(=O)N2CCCCC2C(=O)O)cc1 |
160,290,725 | CCCCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(C)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.CN(C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(c4cccc(-c5c(-c6ccc(Cl)cc6)cn(CC[C@H](O)CO)c5C(=O)NCCCN5CCN(C)CC5)c4)CC3)cc2)cc1[N+](=O)[O-] |
159,397,431 | CC(C)c1ccc2cc3c(cc2c1)c1cc(-c2c4ccccc4c(-c4ccccc4)c4ccccc24)cc2c4cc5cc(C(C)C)ccc5cc4n3c12.CC(C)c1ccc2cc3c(cc2c1)c1cc(-c2cc4ccccc4c4ccccc24)cc2c4cc5cc(C(C)C)ccc5cc4n3c12.CC(C)c1ccc2cc3c(cc2c1)c1cc(N(c2ccccc2)c2ccccc2)cc2c4cc5cc(C(C)C)ccc5cc4n3c12 |
118,470,914 | COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4.O=C(O)C(O)C(=O)O |
71,271,296 | CC1(c2nc(N)ccc2F)N=C(N)OCC1(F)F |
161,665,587 | CCN(C)CC.CCN(CC)CCOC.COCCBr.COCCCC(=O)CCc1ccccc1.COCCCC(=O)Cc1ccccc1.COCCCC(=O)c1ccccc1.COCCCC(C)=O.COCCN1CCCCC1.COCCN1CCN(Cc2ccccc2)CC1.COCCN1CCOCC1.COCCN1CCc2ccccc2C1.COCCN1c2ccccc2Oc2ccccc21.COCCn1c2ccccc2c2ccccc21.COCCn1ccc2ccccc21.COCCn1ccnc1.COCc1ccccc1.COc1ccc(Br)cc1.Cc1ccc(N(C)C)cc1.Cc1ccc(N(C)C)cc1 |
99,830,579 | C[C@@H]1CCN(C(=O)[C@@H]2CC=CC[C@@H]2C(=O)N2CCOCC2)C[C@H]1C |
23,111,369 | CC(=O)c1cc2cc(/C(C)=C\C(=O)O)ccc2o1 |
22,293,896 | CC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCC(N(C(C)=O)c3cccc(Cl)c3)CC2)C1 |
15,939,960 | COc1cc2cccnc2o1 |
159,744,282 | CC(C)(C)c1ccc2c(-c3cc4ccccc4c4ccccc34)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.C[Si](C)(C)c1ccc2c(-c3cc4ccccc4c4ccccc34)c3cc([Si](C)(C)C)ccc3c(-c3ccc4ccccc4c3)c2c1.c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)c3ccccc23)cc1.c1ccc(-c2ccc3cc(-c4c5ccccc5c(-c5cc6ccccc6c6ccccc56)c5ccccc45)ccc3c2)cc1.c1ccc(-n2c3ccccc3c3cc(-c4c5c... |
171,093,802 | Cn1nc(-c2cccc3ncccc23)c(C(F)(F)F)c1C(=O)Nc1ccc(C(=O)N2CC(O)C2)c(Cl)c1 |
160,025,952 | CC(C)(c1ccn(-c2[c-]cc(-c3ccccc3)cc2)n1)c1ccn(-c2[c-]cc(-c3ccccc3)cc2)n1.CC(C)(c1ccn(-c2[c-]cc3c(c2)-c2ccccc2C3(C)C)n1)c1ccn(-c2[c-]cc3c(c2)-c2ccccc2C3(C)C)n1.CC(C)(c1ccn(-c2[c-]cc3oc4ccccc4c3c2)n1)c1ccn(-c2[c-]cc3oc4ccccc4c3c2)n1.CC(C)(c1ccn(-c2[c-]ccc(-c3ccccc3)c2)n1)c1ccn(-c2[c-]ccc(-c3ccccc3)c2)n1.CC(C)(c1ccn(-c2[c-... |
143,298,975 | C[C@]1(CC[C@H](O)c2ccc(F)cc2)C(=S)N(c2ccccc2)[C@@H]1c1ccc(-c2ccc(P(=O)(O)O)cc2)cc1O |
67,893,376 | O=C(O)CSCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 |
95,337,097 | OC[C@@H](Cc1ccccc1)Nc1ncnc2[nH]ccc12 |
130,234,245 | CCOc1ccc(C=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(OCC)c1 |
146,676,414 | C[S+]([O-])CCNC(=O)CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)C1c1ccc(C#N)cc1 |
164,147,782 | CCc1cc[nH]c1C(=O)N(C)C(C)S(C)(=O)=O |
156,642,657 | C#Cc1cc2c(cc1Cl)C(=O)CC(c1ccc(-n3ccnc3)nn1)=N2 |
136,227,870 | Nc1nc2c(ncn2COC(CO)COC(=O)C2(N)CC2c2ccc(Br)cc2)c(=O)[nH]1 |
167,401,713 | CC(C)(C)c1cc(-c2ccc(N3c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4B4c5ccc(-n6c7ccccc7c7ccccc76)cc5N(c5ccc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc5)c5cc(C(C)(C)C)cc3c54)cc2)cc(C(C)(C)C)c1 |
67,907,811 | CCC1/C=C(\C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(F)C(OC)C3)C(C)CCC1=O)C(C)CC2OC |
9,056,694 | O=C(Oc1cccc(N2C(=O)CCCC2=O)c1)[C@@H]1CC(=O)N(c2ccccc2)C1 |
764,075 | CC(C)=CCCC1=NN(C=O)[C@](C)(CCC=C(C)C)C1 |
69,885,630 | COC(=O)c1cc(COCC2CCN(CC(=O)OC(C)(C)C)CC2)cc(-c2cccc(C#N)c2)c1 |
168,293,428 | O=C(Nc1ccn(-c2cncc(F)c2)n1)C1(c2ccccc2Cl)CC1 |
17,556,560 | Cc1cc(C)cc(NC(=O)c2ccc(OCc3cn4ccccc4n3)cc2)c1 |
92,167,292 | CCOC(=O)[C@@]1(CC)C[C@H](OCC)OC1=O |
54,227,201 | CO[Si](C)(C)C12CCC(C1)C1CCCC12 |
151,366,362 | CC1CCCC(c2cccc3c2o[p+](=O)c2ccccc32)C1 |
148,312,593 | NC[C@@H](O)CNS(=O)(=O)c1ccc(-c2ccnc(N)c2)c(C2=NCN=N2)c1S(N)(=O)=O |
162,753,098 | O=C(NCCOc1ccc(-c2ccccn2)cn1)c1ccc(Cl)cc1 |
118,511,857 | NC(=O)c1c(N)ccc2c(N3C(=O)c4ccccc4C3=O)snc12 |
168,844,377 | Cc1cc(C)c(NC(=O)C2CN(C(=O)OC(C)(C)C)C2)c(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)n1 |
142,284,782 | COCC(=O)N(C)Cc1cc2c(nc1C=O)N(C(=O)Nc1cc(NC3CCOC3)c(C#N)cn1)CCC2 |
6,165,590 | C/C(=N/NC(=O)c1ccccc1OCCOc1ccccc1)c1ccco1 |
67,934,870 | CCCCOC(=O)C1OCCCC1c1nn[nH]n1 |
143,619,892 | CC(C)NCCC1(C)CCc2ccccc21 |
68,010,866 | C=CC1CCC(C2CCC(C(F)(F)CCOc3ccc(-c4ccc(OCC)cc4)c(F)c3F)CC2)CC1 |
18,789,680 | CS(=O)(=O)Nc1cc(Cl)cc(NC2=NCCN2)c1 |
70,369,192 | CC(C)C[C@H](NC(=O)C(C)N)C(=O)Oc1ccccc1C(=O)[C@@H]1Cc2ccccc2S1 |
90,397,018 | Cn1ccc(C(F)(F)F)c(-c2cncnc2)c1=O |
129,497,103 | FC(F)(F)C[C@@H](CBr)CC1CC1 |
88,801,673 | CC(C)(C)c1cc(CP2(=O)OC3CCCCC3O2)cc(C(C)(C)C)c1O |
153,868,820 | CCOC(=O)N1c2cc3c(cc2[C@@H](NC(=O)OCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1C)OCC3 |
169,651,491 | C=CC(=O)OCC(O)COc1ccc(C2(c3ccc(OCC(O)COC(O)C=C)cc3)c3cc4ccccc4cc3-c3cc4ccccc4cc32)cc1 |
144,430,678 | C/C=C1\CCc2ccncc21 |
142,869,922 | Cc1cc(-c2ccccc2F)nc2ccnn12 |
118,690,704 | Cn1nc(-c2cn(C3CCCC3(C)C)c(=O)c3c(N)n[nH]c23)cc1CN1CCS(=O)(=O)CC1 |
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