smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COC=CC1=CC2=C(CON=C2)S1 | COC=Cc1cc2c(s1)CON=C2 | false | CCCCC1CC2CCCCC2C1 | C1=NOCc2sccc21 | 195.243 | 52.745 | 2.2293 | 4 | 0 | 22 | 30.82 |
CCC1=CS(=O)(=O)C(=C1)C(=C)C=C | C=CC(=C)C1=CC(CC)=CS1(=O)=O | false | CCC1CC(C(C)CC)C(C)(C)C1 | O=S1(=O)C=CC=C1 | 196.271 | 54.7138 | 2.3348 | 2 | 0 | 25 | 34.14 |
NCC1C2OCCS(=O)(=O)N(O)C12 | NCC1C2OCCS(=O)(=O)N(O)C12 | true | CCC1C2CCCC(C)(C)C(C)C12 | O=S1(=O)CCOC2CC2N1 | 208.239 | 43.4847 | -1.6367 | 5 | 2 | 25 | 92.86 |
CCOC1C(COS1(=O)=O)C(C)=C | C=C(C)C1COS(=O)(=O)C1OCC | false | CCCC1C(C(C)C)CCC1(C)C | O=S1(=O)CCCO1 | 206.263 | 48.5898 | 0.9013 | 4 | 0 | 27 | 52.6 |
CC12NC(C(=O)C11CCC1)S2(=O)=O | CC12NC(C(=O)C13CCC3)S2(=O)=O | false | CC1C2CC(C)(C2(C)C)C12CCC2 | O=C1C2NC(C13CCC3)S2(=O)=O | 201.247 | 45.5395 | -0.2003 | 4 | 1 | 24 | 63.24 |
CC12NNS(=O)(=O)C(C1CO)C2=O | CC12NNS(=O)(=O)C(C1=O)C2CO | false | CCC1C2C(C)C1(C)CCC2(C)C | O=C1C2CC1S(=O)(=O)NN2 | 206.223 | 42.967 | -2.2575 | 5 | 3 | 23 | 95.5 |
N=CN1C2CC3=NNS(=O)(=O)C3C12 | N=CN1C2CC3=NNS(=O)(=O)C3C21 | false | CCC1C2CC3CCC(C)(C)C3C12 | O=S1(=O)NN=C2CC3NC3C21 | 200.223 | 46.0942 | -1.29243 | 4 | 2 | 21 | 85.39 |
CN(O)C=NOCC1=C(C)C=NS1 | Cc1cnsc1CON=CN(C)O | false | CC(C)CCCCC1CCCC1C | c1cnsc1 | 201.251 | 49.6815 | 1.23242 | 5 | 1 | 24 | 57.95 |
CS(=O)(=O)NCC(C#N)C1COC1 | CS(=O)(=O)NCC(C#N)C1COC1 | true | CCC(CCC(C)(C)C)C1CCC1 | C1COC1 | 204.251 | 46.2585 | -0.67822 | 4 | 1 | 25 | 79.19 |
O=CS(=O)(=O)C1(C=CC=C1)C1CN1 | O=CS(=O)(=O)C1(C2CN2)C=CC=C1 | false | CCC(C)(C)C1(C2CC2)CCCC1 | C1=CC(C2CN2)C=C1 | 199.231 | 48.472 | -0.572 | 4 | 1 | 22 | 73.15 |
CC1=CC#CCN2N=NSC2=NC1 | CC1=CC#CCN2N=NSC2=NC1 | true | CC1CCCCC2CCCC2CC1 | C1#CCN2N=NSC2=NCC=C1 | 192.247 | 52.988 | 1.6367 | 5 | 0 | 21 | 40.32 |
ONC1=C(SC=C1CNC=N)C=C | C=Cc1scc(CNC=N)c1NO | false | CCCCC1CCC(CC)C1CC | c1ccsc1 | 197.263 | 55.4426 | 1.88887 | 4 | 4 | 24 | 68.14 |
CC1CCC2(CCN2)C2=C1N=CS2 | CC1CCC2(CCN2)c2scnc21 | false | CC1CCC2(CCC2)C2CCCC12 | c1nc2c(s1)C1(CCC2)CCN1 | 194.303 | 54.0607 | 2.229 | 3 | 1 | 27 | 24.92 |
O=S1(=O)CC2C3NC(CC=C3)CN12 | O=S1(=O)CC2C3C=CCC(CN21)N3 | false | CC1(C)CC2C3CCCC(C3)CC21 | O=S1(=O)CC2C3C=CCC(CN21)N3 | 200.263 | 48.7495 | -0.6993 | 3 | 1 | 25 | 49.41 |
COC1CC1N1NS(=O)(=O)CN=C1 | COC1CC1N1C=NCS(=O)(=O)N1 | false | CCC1CC1C1CCCC(C)(C)C1 | O=S1(=O)CN=CN(C2CC2)N1 | 205.239 | 46.4555 | -1.0905 | 5 | 1 | 24 | 71 |
C=CC1=CN=C2SN=C(OC=O)N12 | C=Cc1cnc2snc(OC=O)n12 | false | CCCC1CCC2CCC(CC)C12 | c1cn2cnsc2n1 | 195.203 | 47.647 | 0.969 | 6 | 0 | 18 | 56.49 |
O=CN1N=CC2CC2C(=O)NC1=S | O=CN1N=CC2CC2C(=O)NC1=S | true | CCC1CCC2CC2C(C)CC1C | O=C1NC(=S)NN=CC2CC12 | 197.219 | 48.7327 | -0.5186 | 4 | 1 | 20 | 61.77 |
CC1=C(C=NS1)C1=NC(C=O)=CO1 | Cc1sncc1-c1nc(C=O)co1 | false | CCC1CCC(C2CCCC2C)C1 | c1coc(-c2cnsc2)n1 | 194.215 | 47.7355 | 1.91902 | 5 | 0 | 19 | 55.99 |
CC1=C2OC(=O)SN2C2=C1NC=N2 | Cc1c2[nH]cnc2n2sc(=O)oc12 | false | CC1CC2C(C)C3CCCC3C2C1 | O=c1oc2cc3[nH]cnc3n2s1 | 195.203 | 48.1987 | 1.13872 | 5 | 1 | 18 | 63.3 |
CN(O)S(=O)(=O)C1C=NOC1(C)C | CN(O)S(=O)(=O)C1C=NOC1(C)C | true | CC(C)C(C)(C)C1CCCC1(C)C | C1=NOCC1 | 208.239 | 45.9133 | -0.1996 | 5 | 1 | 25 | 79.2 |
CC(=N)N1SC(O)=C2C(=C)CN=C12 | C=C1CN=C2C1=C(O)SN2C(C)=N | false | CC(C)C1CC(C)C2C(C)CCC12 | C=C1CN=C2NSC=C12 | 195.247 | 53.9275 | 1.68527 | 4 | 2 | 22 | 59.68 |
ON1SC(=O)C2=C1N(O)C(C=C)=C2 | C=Cc1cc2c(=O)sn(O)c2n1O | false | CCC1CC2C(C)CC(C)C2C1C | O=c1s[nH]c2[nH]ccc12 | 198.203 | 48.535 | 0.9821 | 6 | 2 | 19 | 67.39 |
CNC(=S)NC(C=O)C(C)C1CC1 | CNC(=S)NC(C=O)C(C)C1CC1 | true | CCC(C)CC(CC)C(C)C1CC1 | C1CC1 | 200.307 | 56.5334 | 0.6939 | 2 | 2 | 29 | 41.13 |
CC(O)COC(C(N)=N)S(C)(=O)=O | CC(O)COC(C(=N)N)S(C)(=O)=O | false | CC(C)CCC(C(C)C)C(C)(C)C | 210.255 | 48.1787 | -1.30953 | 5 | 3 | 27 | 113.47 | |
CNC(=S)NCCC(=O)C(C)OC | CNC(=S)NCCC(=O)C(C)OC | true | CCC(C)CCCC(C)C(C)CC | 204.295 | 55.7554 | 0.0744 | 3 | 2 | 29 | 50.36 | |
S=C1NOC2CC3NC3C2C=CN1 | S=C1NC=CC2C(CC3NC32)ON1 | false | CC1CCCC2C(CC1)CC1CC12 | S=C1NC=CC2C(CC3NC32)ON1 | 197.263 | 51.7011 | -0.3617 | 3 | 3 | 24 | 55.23 |
CCOC1=C(CN)SC(=C1)C#CC | CC#Cc1cc(OCC)c(CN)s1 | false | CCCC1CC(CC)C(CCC)C1 | c1ccsc1 | 195.287 | 55.9314 | 1.9769 | 3 | 1 | 26 | 35.25 |
NC1C2CC3C1CNC3S(=O)(=O)O2 | NC1C2CC3C1CNC3S(=O)(=O)O2 | true | CC1C2CC3C1CCC3C(C)(C)C2 | O=S1(=O)OC2CC3CNC1C3C2 | 204.251 | 45.1559 | -1.3923 | 5 | 2 | 25 | 81.42 |
CC1OC2OC=CCNC2S1(=O)=O | CC1OC2OC=CCNC2S1(=O)=O | true | CC1CC2CCCCCC2C1(C)C | O=S1(=O)COC2OC=CCNC21 | 205.235 | 45.2705 | -0.4369 | 5 | 1 | 24 | 64.63 |
OC1=C(SC=C1)C(NCC=C)C=C | C=CCNC(C=C)c1sccc1O | false | CCCCC(CC)C1CCCC1C | c1ccsc1 | 195.287 | 57.1215 | 2.4564 | 3 | 2 | 26 | 32.26 |
CC(O)C1(C)C(NS1(=O)=O)C1CC1 | CC(O)C1(C)C(C2CC2)NS1(=O)=O | false | CC(C)C1(C)C(C2CC2)CC1(C)C | O=S1(=O)CC(C2CC2)N1 | 205.279 | 48.6533 | -0.1625 | 3 | 2 | 28 | 66.4 |
CC(=C)C1=C2N=CC=NN2C(=O)S1 | C=C(C)c1sc(=O)n2nccnc12 | false | CC(C)C1CC(C)C2CCCCC12 | O=c1scc2nccnn12 | 193.231 | 51.842 | 1.1841 | 5 | 0 | 20 | 47.26 |
OC1C2NS(=O)(=O)CC3CC(O3)C12 | O=S1(=O)CC2CC(O2)C2C(O)C2N1 | false | CC1C2CC(C)(C)CC3CC(C3)C12 | O=S1(=O)CC2CC(O2)C2CC2N1 | 205.235 | 43.4853 | -1.5638 | 4 | 2 | 24 | 75.63 |
N=C(NC(C#N)C#N)C1=CC=NS1 | N#CC(C#N)NC(=N)c1ccns1 | false | CCC(CC)CC(C)C1CCCC1 | c1cnsc1 | 191.219 | 47.0924 | 0.47383 | 5 | 2 | 18 | 96.35 |
CC(=CCC#N)C1=CSC(C=O)=N1 | CC(=CCC#N)c1csc(C=O)n1 | false | CCCCC(C)C1CCC(CC)C1 | c1cscn1 | 192.243 | 51.3825 | 2.27258 | 4 | 0 | 21 | 53.75 |
CN(C)C(=S)NC(=N)C(N)C1CC1 | CN(C)C(=S)NC(=N)C(N)C1CC1 | true | CC(C)C(C)CC(C)C(C)C1CC1 | C1CC1 | 200.311 | 57.8468 | 0.13707 | 3 | 3 | 29 | 65.14 |
NN1C(=O)C=CC(C=NO)S1(=O)=O | NN1C(=O)C=CC(C=NO)S1(=O)=O | true | CCCC1CCC(C)C(C)C1(C)C | O=C1C=CCS(=O)(=O)N1 | 205.195 | 43.1597 | -1.5831 | 6 | 2 | 20 | 113.06 |
NCC1=C(SNC1=O)C(C=C)=NO | C=CC(=NO)c1s[nH]c(=O)c1CN | false | CCC(CC)C1CCC(C)C1CC | O=c1ccs[nH]1 | 199.235 | 51.3516 | 0.2594 | 5 | 3 | 22 | 91.47 |
C=CN=C(CC#N)NC1=NN=CS1 | C=CN=C(CC#N)Nc1nncs1 | false | CCCC(CCC)CC1CCCC1 | c1nncs1 | 193.235 | 51.3937 | 1.40568 | 5 | 1 | 20 | 73.96 |
OCC(=C)CC1CC2=C(O1)C=NS2 | C=C(CO)CC1Cc2sncc2O1 | false | CCC(C)CC1CC2CCCC2C1 | c1nsc2c1OCC2 | 197.259 | 51.0768 | 1.3852 | 4 | 1 | 24 | 42.35 |
NC1CC1NCCOS(=O)(=O)C#C | C#CS(=O)(=O)OCCNC1CC1N | false | CCC(C)(C)CCCCC1CC1C | C1CC1 | 204.251 | 48.0879 | -1.3873 | 5 | 2 | 25 | 81.42 |
O=C1NC2=C(OC=C(C=N2)C#N)S1 | N#CC1=COc2sc(=O)[nH]c2N=C1 | false | CCC1CCC2CC(C)CC2CC1 | O=c1[nH]c2c(s1)OC=CC=N2 | 193.187 | 47.4157 | 0.93858 | 5 | 1 | 16 | 78.24 |
ClC1=CN=NC(NC=N)=C1C1CC1 | N=CNc1nncc(Cl)c1C1CC1 | false | CCCC1CCCC(C)C1C1CC1 | c1cc(C2CC2)cnn1 | 196.641 | 51.4234 | 2.02637 | 3 | 2 | 22 | 61.66 |
O=C1OC=NC=C1N=C1NC=CS1 | O=c1ocncc1N=c1[nH]ccs1 | false | CC1CCCCC1CC1CCCC1 | O=c1ocncc1N=c1[nH]ccs1 | 195.203 | 46.6657 | 0.6568 | 5 | 1 | 18 | 71.25 |
CC1C2C=COC3=C(SC(O)=C3)C12 | CC1C2C=COc3cc(O)sc3C12 | false | CC1CC2CCCC3C(C)C3C2C1 | C1=CC2CC2c2sccc2O1 | 194.255 | 51.1468 | 2.7093 | 3 | 1 | 23 | 29.46 |
CNC12CCNC1S(=O)(=O)C1CC21 | CNC12CCNC1S(=O)(=O)C1CC12 | false | CCC12CCCC1C(C)(C)C1CC12 | O=S1(=O)C2CC2C2CCNC21 | 202.279 | 49.0132 | -0.9191 | 4 | 2 | 27 | 58.2 |
NCC1=CC(=O)C(Cl)=C2CC=CN12 | NCc1cc(=O)c(Cl)c2n1C=CC2 | false | CCC1CC(C)C(C)C2CCCC12 | O=c1ccn2c(c1)CC=C2 | 196.637 | 52.6374 | 0.9872 | 3 | 1 | 22 | 48.02 |
O=C1C=CCC11OS(=O)(=O)C2CC12 | O=C1C=CCC12OS(=O)(=O)C1CC12 | false | CC1CCCC12CC(C)(C)C1CC12 | O=C1C=CCC12OS(=O)(=O)C1CC12 | 200.215 | 43.3948 | 0.0027 | 4 | 0 | 21 | 60.44 |
CCC1C2OC1C=CS(=O)(=O)C=C2 | CCC1C2C=CS(=O)(=O)C=CC1O2 | false | CCC1C2CCC(C)(C)CCC1C2 | O=S1(=O)C=CC2CC(C=C1)O2 | 200.259 | 49.6418 | 1.2358 | 3 | 0 | 25 | 43.37 |
CCC(O)C1=CN(C=O)C(C)=C1Cl | CCC(O)c1cn(C=O)c(C)c1Cl | false | CCC(C)C1CC(CC)C(C)C1C | c1cc[nH]c1 | 201.653 | 51.5783 | 1.93162 | 3 | 1 | 25 | 42.23 |
CON1CCS(=O)(=O)CC(O)C1=N | CON1CCS(=O)(=O)CC(O)C1=N | true | CCC1CCC(C)(C)CC(C)C1C | N=C1CCS(=O)(=O)CCN1 | 208.239 | 46.1023 | -1.38363 | 5 | 2 | 25 | 90.69 |
NC1C=CC2(NC12)C(=O)NC(N)=S | NC(=S)NC(=O)C12C=CC(N)C1N2 | false | CC(C)CC(C)C12CCC(C)C1C2 | C1=CC2NC2C1 | 198.251 | 51.6982 | -2.0461 | 4 | 4 | 23 | 103.08 |
CC1=NOS(=O)(=O)C(OCC1)C=C | C=CC1OCCC(C)=NOS1(=O)=O | false | CCC1CCCC(C)CCC1(C)C | O=S1(=O)COCCC=NO1 | 205.235 | 47.6678 | 0.6411 | 5 | 0 | 24 | 64.96 |
CC1=CC(O)C=C(C1)C1=CSC=C1 | CC1=CC(O)C=C(c2ccsc2)C1 | false | CC1CC(C)CC(C2CCCC2)C1 | C1=CCC(c2ccsc2)=CC1 | 192.283 | 56.6768 | 2.8424 | 2 | 1 | 25 | 20.23 |
CC1(COC1)N1SN=C(C#N)C1=O | CC1(n2snc(C#N)c2=O)COC1 | false | CCC1CCC(C2(C)CCC2)C1C | O=c1cnsn1C1COC1 | 197.219 | 45.556 | -0.07812 | 6 | 0 | 20 | 67.91 |
C=C1C2OCC=CC1C(=C)S2(=O)=O | C=C1C2C=CCOC1S(=O)(=O)C2=C | false | CC1C2CCCCC1C(C)(C)C2C | C=C1C2C=CCOC1S(=O)(=O)C2=C | 198.243 | 49.5698 | 1.0134 | 3 | 0 | 23 | 43.37 |
C=NNC1=NC=CS(=O)(=O)C=CN1 | C=NNC1=NC=CS(=O)(=O)C=CN1 | true | CCCC1CCCC(C)(C)CCC1 | O=S1(=O)C=CN=CNC=C1 | 200.223 | 50.4552 | -0.492 | 6 | 2 | 21 | 82.92 |
OC1CCCCC2=NC(=CS2)C1O | OC1CCCCc2nc(cs2)C1O | false | CC1CCCCC2CCC(C2)C1C | c1sc2nc1CCCCCC2 | 199.275 | 50.6356 | 1.2638 | 4 | 2 | 26 | 53.35 |
CCC1(CC2=C(O1)SC(N)=N2)C#C | C#CC1(CC)Cc2nc(N)sc2O1 | false | CCC1(CC)CC2CC(C)CC2C1 | c1nc2c(s1)OCC2 | 194.259 | 52.7134 | 1.4422 | 4 | 1 | 23 | 48.14 |
CNN=CNNC1=C(C)C=C(O)S1 | CNN=CNNc1sc(O)cc1C | false | CCCCCCC1CC(C)CC1C | c1ccsc1 | 200.267 | 55.0309 | 0.84132 | 5 | 4 | 25 | 68.68 |
CC(C)(OCC#CC=O)S(N)(=O)=O | CC(C)(OCC#CC=O)S(N)(=O)=O | true | CCCCCCC(C)(C)C(C)(C)C | 205.235 | 46.9782 | -0.7701 | 4 | 1 | 24 | 86.46 | |
O=S(=O)(C1CC2COCC12)N1CC1 | O=S(=O)(C1CC2COCC21)N1CC1 | false | CC(C)(C1CC1)C1CC2CCCC21 | O=S(=O)(C1CC2COCC21)N1CC1 | 203.263 | 46.6968 | -0.3333 | 3 | 0 | 26 | 46.38 |
CS(=O)(=O)C(O)S(=O)(=O)C#CC=C | C=CC#CS(=O)(=O)C(O)S(C)(=O)=O | false | CCCCC(C)(C)C(C)C(C)(C)C | 224.259 | 47.7434 | -1.1314 | 5 | 1 | 21 | 88.51 | |
CC1(N)C2ON(C(N)=S)C(=C)C12N | C=C1N(C(N)=S)OC2C(C)(N)C12N | false | CC(C)C1CC2C(C)(C)C2(C)C1C | C=C1NOC2CC12 | 200.267 | 52.1482 | -1.212 | 4 | 3 | 25 | 90.53 |
CC1(C)C2OC2C2CC1(O)S2(=O)=O | CC1(C)C2OC2C2CC1(O)S2(=O)=O | true | CC1(C)C2CC2C2CC1(C)C2(C)C | O=S1(=O)C2CC3OC3C1C2 | 204.247 | 44.7166 | -0.3307 | 4 | 1 | 25 | 66.9 |
OC1CS(=O)(=O)CC1=COCC=C | C=CCOC=C1CS(=O)(=O)CC1O | false | CCCCCC1CC(C)(C)CC1C | C=C1CCS(=O)(=O)C1 | 204.247 | 48.8926 | -0.1378 | 4 | 1 | 25 | 63.6 |
CCCC(=CC=C)S(=O)(=O)C1CC1 | C=CC=C(CCC)S(=O)(=O)C1CC1 | false | CCCC(CCC)C(C)(C)C1CC1 | C1CC1 | 200.303 | 55.1298 | 2.4336 | 2 | 0 | 29 | 34.14 |
O=C1C2NS(=O)(=O)C1OC2=CC#C | C#CC=C1OC2C(=O)C1NS2(=O)=O | false | CCCC1CC2C(C)C1CC2(C)C | C=C1OC2C(=O)C1NS2(=O)=O | 199.187 | 42.6395 | -1.2695 | 4 | 1 | 18 | 72.47 |
CCC(C)(NC)C1=C(O)C=C(O)S1 | CCC(C)(NC)c1sc(O)cc1O | false | CCC(C)(CC)C1CC(C)CC1C | c1ccsc1 | 201.291 | 54.3513 | 2.0039 | 4 | 3 | 28 | 52.49 |
CC1CC1N1C=NCC2=CSN=C12 | CC1CC1N1C=NCc2csnc21 | false | CC1CC1C1CCCC2CCCC21 | C1=NCc2csnc2N1C1CC1 | 193.275 | 54.358 | 1.8998 | 4 | 0 | 24 | 28.49 |
CC#CC1=NC=C(C=C1Cl)[N+]([O-])=O | CC#Cc1ncc([N+](=O)[O-])cc1Cl | false | CCCC1CCC(C(C)C)CC1C | c1ccncc1 | 196.593 | 48.4534 | 2.0146 | 3 | 0 | 18 | 56.03 |
CNN=C1SNC(N2CC2)=C1C=O | CNN=c1s[nH]c(N2CC2)c1C=O | false | CCCC1CCC(C2CC2)C1CC | N=c1cc(N2CC2)[nH]s1 | 198.251 | 50.8929 | -0.2562 | 5 | 2 | 23 | 60.26 |
CNC1(C2CC1CC2)C1=NC=CS1 | CNC1(c2nccs2)C2CCC1C2 | false | CCC1(C2CCCC2)C2CCC1C2 | c1csc(C2C3CCC2C3)n1 | 194.303 | 53.6827 | 1.9877 | 3 | 1 | 27 | 24.92 |
CCC1C(CC2CN12)S(=O)(=O)NN | CCC1C(S(=O)(=O)NN)CC2CN21 | false | CCC1C2CC2CC1C(C)(C)CC | C1CC2CN2C1 | 205.283 | 49.2209 | -0.9854 | 4 | 2 | 28 | 75.2 |
ONC1=NSC=C1CON=CC=C | C=CC=NOCc1csnc1NO | false | CCCCCCC1CCCC1CC | c1cnsc1 | 199.235 | 51.0012 | 1.6326 | 6 | 2 | 22 | 66.74 |
CC1C2CC(NS(=O)(=O)C1N)C2N | CC1C2CC(NS(=O)(=O)C1N)C2N | true | CC1C2CC1C(C)C(C)C(C)(C)C2 | O=S1(=O)CCC2CC(C2)N1 | 205.283 | 49.0653 | -1.4439 | 4 | 3 | 28 | 98.21 |
CC12CCNC1(C=O)S(=O)(=O)C=C2 | CC12C=CS(=O)(=O)C1(C=O)NCC2 | false | CCC12CCCC1(C)CCC2(C)C | O=S1(=O)C=CC2CCNC21 | 201.247 | 47.5815 | -0.1767 | 4 | 1 | 24 | 63.24 |
CC1NC2=C(C)SN=C2C2C(N)C12 | Cc1snc2c1NC(C)C1C(N)C21 | false | CC1CCC2C1CC(C)C1C(C)C21 | c1snc2c1NCC1CC21 | 195.291 | 54.1421 | 1.30622 | 4 | 2 | 26 | 50.94 |
CCC(C)C1=CC(CC(C)O)=NS1 | CCC(C)c1cc(CC(C)O)ns1 | false | CCC(C)C1CCC(CC(C)C)C1 | c1cnsc1 | 199.319 | 56.2048 | 2.5799 | 3 | 1 | 30 | 33.12 |
O=C1NC(=CS1)C1CCCOCC1 | O=c1[nH]c(C2CCCOCC2)cs1 | false | CC1CCC(C2CCCCCC2)C1 | O=c1[nH]c(C2CCCOCC2)cs1 | 199.275 | 52.3507 | 1.7205 | 3 | 1 | 26 | 42.09 |
CC#CC(C)(C(C)=C)C1=CSC=C1 | C=C(C)C(C)(C#CC)c1ccsc1 | false | CCCC(C)(C(C)C)C1CCCC1 | c1ccsc1 | 190.311 | 59.935 | 3.6052 | 1 | 0 | 27 | 0 |
CC12NCC3C1CS(=O)(=O)C23CO | CC12NCC3C1CS(=O)(=O)C32CO | false | CCC12C3CCC1(C)C3CC2(C)C | O=S1(=O)CC2C3CNC2C31 | 203.263 | 46.9913 | -1.2462 | 4 | 2 | 26 | 66.4 |
CC1CC(N)(CO)C2=C(Cl)C=NN12 | CC1CC(N)(CO)c2c(Cl)cnn21 | false | CCC1(C)CC(C)C2CCC(C)C21 | c1cc2n(n1)CCC2 | 201.657 | 49.5162 | 0.6475 | 4 | 2 | 25 | 64.07 |
CC(N)(C#CCN1CC1)S(N)(=O)=O | CC(N)(C#CCN1CC1)S(N)(=O)=O | true | CC(C)(C)C(C)(C)CCCC1CC1 | C1CN1 | 203.267 | 49.9156 | -1.7312 | 4 | 2 | 26 | 89.19 |
NCC1=NN=CC=CC2=NC=C1S2 | NCc1nncccc2ncc1s2 | false | CCC1CCCCCC2CCC1C2 | c1cnncc2cnc(c1)s2 | 192.247 | 51.9154 | 1.1072 | 5 | 1 | 21 | 64.69 |
CC1CC11ONS(=O)(=O)C(C)C1N | CC1CC12ONS(=O)(=O)C(C)C2N | false | CC1C(C)C2(CCC1(C)C)CC2C | O=S1(=O)CCC2(CC2)ON1 | 206.267 | 47.0899 | -0.6546 | 4 | 2 | 27 | 81.42 |
CC1NC2C3ONC(=O)C23S1(=O)=O | CC1NC2C3ONC(=O)C23S1(=O)=O | true | CC1CC2C3CCC(C)C32C1(C)C | O=C1NOC2C3NCS(=O)(=O)C132 | 204.207 | 41.0522 | -2.0986 | 5 | 2 | 21 | 84.5 |
CC(C)C1=C(NC=C1Cl)C=C(C)O | CC(O)=Cc1[nH]cc(Cl)c1C(C)C | false | CC(C)CC1CCC(C)C1C(C)C | c1cc[nH]c1 | 199.681 | 56.1715 | 3.7103 | 1 | 2 | 27 | 36.02 |
CC1CC2=NC(SN2O1)=NCC=C | C=CCN=c1nc2n(s1)OC(C)C2 | false | CCCCC1CC2CC(C)CC2C1 | N=c1nc2n(s1)OCC2 | 197.263 | 50.477 | 0.4045 | 5 | 0 | 24 | 39.41 |
CC1=NC=C2SC3=C(NC=C3N)N12 | Cc1ncc2sc3c(N)c[nH]c3n12 | false | CC1CCC2C1CC1CCC(C)C12 | c1cc2sc3cncn3c2[nH]1 | 192.247 | 54.0751 | 1.76772 | 4 | 2 | 21 | 59.11 |
CNC1=NSC=C1OC(=O)N(C)C | CNc1nscc1OC(=O)N(C)C | false | CCC1CCCC1CC(C)C(C)C | c1cnsc1 | 201.251 | 51.3717 | 1.2452 | 5 | 1 | 24 | 54.46 |
CC1=CCNC2=C1C(CC=C)=CS2 | C=CCc1csc2c1C(C)=CCN2 | false | CCCC1CCC2CCCC(C)C12 | C1=Cc2ccsc2NC1 | 191.299 | 60.3607 | 3.3054 | 2 | 1 | 26 | 12.03 |
CC1C(=C)C(N)=CS(=O)(=O)C11CC1 | C=C1C(N)=CS(=O)(=O)C2(CC2)C1C | false | CC1CC(C)(C)C2(CC2)C(C)C1C | C=C1C=CS(=O)(=O)C2(CC2)C1 | 199.275 | 51.4592 | 0.9398 | 3 | 1 | 26 | 60.16 |
CN1C(=S)NC2=C3C(N)CN3C=C12 | Cn1c(=S)[nH]c2c3n(cc21)CC3N | false | CC1CC2C(CC3CC(C)C32)C1C | S=c1[nH]c2cn3c(c2[nH]1)CC3 | 194.263 | 53.0221 | 1.05079 | 4 | 2 | 23 | 51.67 |
O=C1CS(=O)(=O)C2C3CC3C3C1N23 | O=C1CS(=O)(=O)C2C3CC3C3C1N32 | false | CC1CC(C)(C)C2C3CC3C3C1C32 | O=C1CS(=O)(=O)C2C3CC3C3C1N32 | 199.231 | 43.5938 | -0.9875 | 4 | 0 | 22 | 54.22 |
CN(C(N)=S)C(=N)CC(=C)OC=O | C=C(CC(=N)N(C)C(N)=S)OC=O | false | CCCC(C)CC(C)C(C)C(C)C | 201.251 | 53.1811 | 0.21587 | 4 | 2 | 24 | 79.41 | |
OCC1C=CC2=C1COS(=O)(=O)N2 | O=S1(=O)NC2=C(CO1)C(CO)C=C2 | false | CCC1CCC2CC(C)(C)CCC12 | O=S1(=O)NC2=C(CC=C2)CO1 | 203.219 | 44.7493 | -0.7166 | 4 | 2 | 22 | 75.63 |
CCC(=O)ON1C(=C)C=NS1(=O)=O | C=C1C=NS(=O)(=O)N1OC(=O)CC | false | CCC(C)CC1C(C)CCC1(C)C | C=C1C=NS(=O)(=O)N1 | 204.207 | 44.7738 | -0.0005 | 4 | 0 | 21 | 76.04 |
CC1=CNC(=NS(N)(=O)=O)N=C1C | Cc1c[nH]c(=NS(N)(=O)=O)nc1C | false | CC1CCC(CC(C)(C)C)CC1C | N=c1nccc[nH]1 | 202.239 | 46.7319 | -0.86926 | 3 | 2 | 23 | 101.2 |
OC1=C(SC=C1Cl)C12CC1OCC2 | Oc1c(Cl)csc1C12CCOC1C2 | false | CC1CCC(C23CCCC2C3)C1C | c1csc(C23CCOC2C3)c1 | 216.689 | 51.6458 | 2.5375 | 3 | 1 | 22 | 29.46 |
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