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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=C1NC2=C(CC3ON=CC2O3)S1 | O=c1[nH]c2c(s1)CC1ON=CC2O1 | false | CC1CC2CC3CCCC(C3)C2C1 | O=c1[nH]c2c(s1)CC1ON=CC2O1 | 198.203 | 45.8347 | 0.3923 | 5 | 1 | 19 | 63.68 |
CC12CCC3CC1C2C1=NSN=C31 | CC12CCC3CC1C2c1nsnc13 | false | CC12CCC3CC1C2C1CCCC31 | C1CC2C3CC1c1nsnc1C23 | 192.287 | 50.839 | 2.5389 | 3 | 0 | 25 | 25.78 |
C=CCNC1=CSN(NC=O)C1=O | C=CCNc1csn(NC=O)c1=O | false | CCCCC1CCC(CCC)C1C | O=c1ccs[nH]1 | 199.235 | 52.6904 | 0.2076 | 5 | 2 | 22 | 63.13 |
CN1CC(=O)C2=NSC(CC=N1)=N2 | CN1CC(=O)c2nsc(n2)CC=N1 | false | CC1CCCC2CCC(C2)C(C)C1 | O=C1CNN=CCc2nc1ns2 | 196.235 | 49.0655 | 0.1945 | 6 | 0 | 21 | 58.45 |
NC(=S)NC(C=O)=C(N)CC1CO1 | NC(=S)NC(C=O)=C(N)CC1CO1 | true | CCC(CC(C)C)C(C)CC1CC1 | C1CO1 | 201.251 | 51.5555 | -1.0223 | 4 | 3 | 24 | 93.67 |
CC1CC2=C(CC#CCN)SC=C12 | CC1Cc2c1csc2CC#CCN | false | CCCCCC1CCC2C(C)CC12 | c1scc2c1CC2 | 191.299 | 56.9724 | 1.9123 | 2 | 1 | 26 | 26.02 |
O=S1(=O)C2CC1C(CC#C)C=CO2 | C#CCC1C=COC2CC1S2(=O)=O | false | CCCC1CCCC2CC1C2(C)C | O=S1(=O)C2CC=COC1C2 | 198.243 | 48.2778 | 0.683 | 3 | 0 | 23 | 43.37 |
CON1C2=CN=CN2C(=C)NC1=S | C=C1NC(=S)N(OC)c2cncn21 | false | CCC1C(C)CC(C)C2CCCC12 | C=C1NC(=S)Nc2cncn21 | 196.235 | 52.7787 | 0.5672 | 4 | 1 | 21 | 42.32 |
NC1COC=CC(C1=C)S(N)(=O)=O | C=C1C(N)COC=CC1S(N)(=O)=O | false | CC1CCCCC(C(C)(C)C)C1C | C=C1CC=COCC1 | 204.251 | 49.1026 | -0.9291 | 4 | 2 | 25 | 95.41 |
OCC(CCC=C)C1=NNSC1=O | C=CCCC(CO)c1n[nH]sc1=O | false | CCCCC(CC)C1CCCC1C | O=c1cn[nH]s1 | 200.263 | 51.9925 | 0.8735 | 4 | 2 | 25 | 65.98 |
S=C1N2CC2C2N1NC1COC=C21 | S=C1N2CC2C2C3=COCC3NN12 | false | CC1C2CC2C2C3CCCC3CC12 | S=C1N2CC2C2C3=COCC3NN12 | 195.247 | 49.6777 | -0.5594 | 3 | 1 | 22 | 27.51 |
O=S1(=O)NCC=CC2=CNC(N2)=N1 | O=S1(=O)N=C2NC=C(C=CCN1)N2 | false | CC1(C)CCCCC2CCC(C2)C1 | O=S1(=O)N=C2NC=C(C=CCN1)N2 | 200.223 | 47.8519 | -1.2192 | 4 | 3 | 21 | 82.59 |
CC1(CC=O)CN2C(=O)SC=C2O1 | CC1(CC=O)Cn2c(csc2=O)O1 | false | CCCC1(C)CC2CCC(C)C2C1 | O=c1scc2n1CCO2 | 199.231 | 48.293 | 0.6499 | 5 | 0 | 22 | 48.3 |
CC(=O)NC(C)(C)C1=NN=C(C)S1 | CC(=O)NC(C)(C)c1nnc(C)s1 | false | CC(C)CC(C)(C)C1CCC(C)C1 | c1nncs1 | 199.279 | 51.4887 | 1.21772 | 4 | 1 | 26 | 54.88 |
CNCCNC1=CSC(N)=C1C#N | CNCCNc1csc(N)c1C#N | false | CCCCCC1CCC(C)C1CC | c1ccsc1 | 196.279 | 55.8628 | 0.83328 | 5 | 3 | 25 | 73.87 |
NC1CC=NN=C1C1CS(=O)(=O)N1 | NC1CC=NN=C1C1CS(=O)(=O)N1 | true | CC1CCCCC1C1CC(C)(C)C1 | O=S1(=O)CC(C2=NN=CCC2)N1 | 202.239 | 49.2299 | -1.5542 | 5 | 2 | 23 | 96.91 |
CC1=CC(=CC#N)C(=N)N1C(N)=S | CC1=CC(=CC#N)C(=N)N1C(N)=S | true | CCCC1CC(C)C(C(C)C)C1C | C=C1C=CNC1=N | 192.247 | 53.8041 | 0.87665 | 3 | 2 | 21 | 76.9 |
CCC1C2C1C1CC2C(=C)S1(=O)=O | C=C1C2CC(C3C(CC)C23)S1(=O)=O | false | CCC1C2C3CC(C12)C(C)(C)C3C | C=C1C2CC(C3CC23)S1(=O)=O | 198.287 | 50.7158 | 1.5892 | 2 | 0 | 27 | 34.14 |
CC1=CC(C)(O)C(=CN)S(=O)(=O)C1 | CC1=CC(C)(O)C(=CN)S(=O)(=O)C1 | true | CCC1C(C)(C)CC(C)CC1(C)C | C=C1CC=CCS1(=O)=O | 203.263 | 50.438 | -0.0878 | 4 | 2 | 26 | 80.39 |
C=COS(=O)(=O)C1C=CC(=O)C1=C | C=COS(=O)(=O)C1C=CC(=O)C1=C | true | CCCC(C)(C)C1CCC(C)C1C | C=C1CC=CC1=O | 200.215 | 47.2768 | 0.54 | 4 | 0 | 21 | 60.44 |
C#CC1COCCC2=NC(O1)=NS2 | C#CC1COCCc2nc(ns2)O1 | false | CCC1CCCCC2CCC(C1)C2 | C1COc2nsc(n2)CCO1 | 196.231 | 47.681 | 0.4914 | 5 | 0 | 21 | 44.24 |
CC12CC3C(O)(C=C1)C2CS3(=O)=O | CC12C=CC3(O)C1CS(=O)(=O)C3C2 | false | CC1(C)CC2C3(C)CCC2(C)C1C3 | O=S1(=O)CC2C3C=CC2C1C3 | 200.259 | 47.8786 | 0.1105 | 3 | 1 | 25 | 54.37 |
CC=C(CO)C1=C2N=CN=C2SN1 | CC=C(CO)c1[nH]sc2ncnc1-2 | false | CCC(CC)C1CCC2CCCC21 | c1nc2c[nH]sc-2n1 | 195.247 | 51.6185 | 1.3666 | 4 | 2 | 22 | 61.8 |
NC1=CS(=O)(=O)C2(CO)C(C#N)C12 | N#CC1C2C(N)=CS(=O)(=O)C12CO | false | CCC1C2C(C)CC(C)(C)C12CC | O=S1(=O)C=CC2CC21 | 200.219 | 43.6 | -1.28442 | 5 | 2 | 21 | 104.18 |
CC(CC(N)=O)=CC1CNC(=S)N1 | CC(=CC1CNC(=S)N1)CC(N)=O | false | CC(C)CC(C)CC1CCC(C)C1 | S=C1NCCN1 | 199.279 | 55.0928 | -0.3456 | 2 | 3 | 26 | 67.15 |
CC=C1NC(=O)C(CS(C)(=O)=O)O1 | CC=C1NC(=O)C(CS(C)(=O)=O)O1 | true | CCC1CC(C)C(CC(C)(C)C)C1 | C=C1NC(=O)CO1 | 205.235 | 46.4835 | -0.5927 | 4 | 1 | 24 | 72.47 |
CN1C(CS1(=O)=O)C1OC1C1CN1 | CN1C(C2OC2C2CN2)CS1(=O)=O | false | CC1C(C2CC2C2CC2)CC1(C)C | O=S1(=O)CC(C2OC2C2CN2)N1 | 204.251 | 45.7895 | -1.6306 | 4 | 1 | 25 | 71.85 |
C#CC1CC11CNN=C2N=CSN12 | C#CC1CC12CNN=C1N=CSN12 | false | CCC1CC12CCCC1CCCC12 | C1=NC2=NNCC3(CC3)N2S1 | 192.247 | 53.0307 | 0.2446 | 5 | 1 | 21 | 39.99 |
CN1C(C=O)C=CC11COS1(=O)=O | CN1C(C=O)C=CC12COS2(=O)=O | false | CCC1CCC2(CCC2(C)C)C1C | O=S1(=O)OCC12C=CCN2 | 203.219 | 44.3578 | -0.8882 | 5 | 0 | 22 | 63.68 |
CC(C)C1C(N1C)C1=CC(N)=CS1 | CC(C)C1C(c2cc(N)cs2)N1C | false | CC1CCC(C2C(C)C2C(C)C)C1 | c1csc(C2CN2)c1 | 196.319 | 57.8614 | 2.3414 | 3 | 1 | 29 | 29.03 |
CC(NC=O)=NOC1=CSC=C1Cl | CC(=NOc1cscc1Cl)NC=O | false | CCCC(C)CCC1CCCC1C | c1ccsc1 | 218.665 | 52.2657 | 1.8597 | 4 | 1 | 20 | 50.69 |
COC1CCC1CNC(=S)N(C)C | COC1CCC1CNC(=S)N(C)C | true | CCC1CCC1CCC(C)C(C)C | C1CCC1 | 202.323 | 57.8087 | 0.8475 | 2 | 1 | 31 | 24.5 |
C1OCC2OC3=C(CC=C1)SC=C23 | C1=CCc2scc3c2OC3COC1 | false | C1CCCC2CCC3C(CC1)CC23 | C1=CCc2scc3c2OC3COC1 | 194.255 | 51.351 | 2.3105 | 3 | 0 | 23 | 18.46 |
CC(=N)N1CS(=O)(=O)C2=COC=C12 | CC(=N)N1CS(=O)(=O)c2cocc21 | false | CC(C)C1CC(C)(C)C2CCCC12 | O=S1(=O)CNc2cocc21 | 200.219 | 46.6405 | 0.82797 | 4 | 1 | 21 | 74.37 |
CC(OC(=C)C#C)C1=C(N)SC=C1 | C#CC(=C)OC(C)c1ccsc1N | false | CCC(C)CC(C)C1CCCC1C | c1ccsc1 | 193.271 | 56.2044 | 2.5548 | 3 | 1 | 24 | 35.25 |
CC(C)(C)C1=CSC(N1)=NCC#N | CC(C)(C)c1csc(=NCC#N)[nH]1 | false | CCCCC1CCC(C(C)(C)C)C1 | N=c1[nH]ccs1 | 195.291 | 53.4127 | 1.79798 | 3 | 1 | 26 | 51.94 |
CC(C)(O)C1=NSC2=C1C=COC2 | CC(C)(O)c1nsc2c1C=COC2 | false | CC(C)(C)C1CCC2CCCCC21 | C1=Cc2cnsc2CO1 | 197.259 | 51.1818 | 1.8714 | 4 | 1 | 24 | 42.35 |
CC1=CC=C(COCC(O)C#N)S1 | Cc1ccc(COCC(O)C#N)s1 | false | CCC(C)CCCC1CCC(C)C1 | c1ccsc1 | 197.259 | 50.3318 | 1.4576 | 4 | 1 | 24 | 53.25 |
CC(=NO)C1NNC(=O)CS1(=O)=O | CC(=NO)C1NNC(=O)CS1(=O)=O | true | CCC(C)C1CCC(C)CC1(C)C | O=C1CS(=O)(=O)CNN1 | 207.211 | 43.7487 | -1.7882 | 6 | 3 | 22 | 107.86 |
CS(=O)(=O)NC1=COCC(=C)C1N | C=C1COC=C(NS(C)(=O)=O)C1N | false | CC1CCCC(CC(C)(C)C)C1C | C=C1CC=COC1 | 204.251 | 49.1299 | -0.7093 | 4 | 2 | 25 | 81.42 |
ON1C2CC3CCC(C3)(C2)NC1=S | ON1C(=S)NC23CCC(CC1C2)C3 | false | CC1CC23CCC(CC(C2)C1C)C3 | S=C1NC2CC3CCC(C3)(C2)N1 | 198.291 | 52.4532 | 1.267 | 2 | 2 | 27 | 35.5 |
O=S1(=O)N(CC11CNN=C1)N1CC1 | O=S1(=O)N(N2CC2)CC12C=NNC2 | false | CC1(C)C(C2CC2)CC12CCCC2 | O=S1(=O)N(N2CC2)CC12C=NNC2 | 202.239 | 46.4245 | -1.8098 | 5 | 1 | 23 | 64.78 |
CNS(=O)(=O)C=C(C)CCC1CO1 | CNS(=O)(=O)C=C(C)CCC1CO1 | true | CCC(C)(C)CC(C)CCC1CC1 | C1CO1 | 205.279 | 50.7105 | 0.6184 | 3 | 1 | 28 | 58.7 |
NS(=O)(=O)C1CN2CC2C2CC2O1 | NS(=O)(=O)C1CN2CC2C2CC2O1 | true | CC(C)(C)C1CC2CC2C2CC2C1 | C1CN2CC2C2CC2O1 | 204.251 | 45.2362 | -1.2961 | 4 | 1 | 25 | 72.4 |
CC1CCS(=O)(=O)COCC=CO1 | CC1CCS(=O)(=O)COCC=CO1 | true | CC1CCCCCCC(C)(C)CC1 | O=S1(=O)CCCOC=CCOC1 | 206.263 | 48.9098 | 0.6978 | 4 | 0 | 27 | 52.6 |
CC1NC1C(CN)C1=CSC=C1N | CC1NC1C(CN)c1cscc1N | false | CCC(C1CCCC1C)C1CC1C | c1cc(CC2CN2)cs1 | 197.307 | 56.9125 | 0.7329 | 4 | 3 | 28 | 73.98 |
CN1C=C2C(N)C=CC2(O)S1(=O)=O | CN1C=C2C(N)C=CC2(O)S1(=O)=O | true | CC1CCC2(C)C1CC(C)C2(C)C | O=S1(=O)NC=C2CC=CC21 | 202.235 | 46.831 | -1.2688 | 4 | 2 | 23 | 83.63 |
CCCN(C)C(C)C1=NSC(C)=N1 | CCCN(C)C(C)c1nsc(C)n1 | false | CCCC(C)C(C)C1CCC(C)C1 | c1ncsn1 | 199.323 | 55.982 | 2.24932 | 4 | 0 | 30 | 29.02 |
CC(NC(N)=S)=CC1OCC1CO | CC(=CC1OCC1CO)NC(N)=S | false | CCC1CCC1CC(C)CC(C)C | C1COC1 | 202.279 | 53.9939 | -0.2693 | 3 | 3 | 27 | 67.51 |
CC1CNC(=S)NOC2(C)CC2N1 | CC1CNC(=S)NOC2(C)CC2N1 | true | CC1CCC(C)CC2CC2(C)CC1 | S=C1NCCNC2CC2ON1 | 201.295 | 54.2291 | -0.0952 | 3 | 3 | 28 | 45.32 |
NC1=C2N(NC1=O)SC=C2CC#N | N#CCc1csn2[nH]c(=O)c(N)c12 | false | CCCC1CCC2CC(C)C(C)C12 | O=c1cc2ccsn2[nH]1 | 194.219 | 49.6241 | 0.33738 | 5 | 2 | 19 | 87.08 |
CC1C(C=C)N1C1=NSN(C)C1=O | C=CC1C(C)N1c1nsn(C)c1=O | false | CCC1C(C)C1C1CCC(C)C1C | O=c1[nH]snc1N1CC1 | 197.263 | 53.281 | 0.6049 | 5 | 0 | 24 | 37.9 |
O=S1(=O)CCC2CC(N1)C1(CC1)O2 | O=S1(=O)CCC2CC(N1)C1(CC1)O2 | true | CC1(C)CCC2CC(C1)C1(CC1)C2 | O=S1(=O)CCC2CC(N1)C1(CC1)O2 | 203.263 | 46.7825 | -0.0004 | 3 | 1 | 26 | 55.4 |
C=CC1(COC2=NN=CS2)CCN1 | C=CC1(COc2nncs2)CCN1 | false | CCC1(CCC2CCCC2)CCC1 | c1nnc(OCC2CCN2)s1 | 197.263 | 50.9517 | 0.835 | 5 | 1 | 24 | 47.04 |
CNC(=S)N1CC2CN2N=CC=C1 | CNC(=S)N1C=CC=NN2CC2C1 | false | CCC(C)C1CCCCC2CC2C1 | C1=CNCC2CN2N=C1 | 196.279 | 56.4897 | -0.01 | 3 | 1 | 25 | 30.64 |
CC1CC23CCC(C2)S(=O)(=O)N3O1 | CC1CC23CCC(C2)S(=O)(=O)N3O1 | true | CC1CC2C3(CCC(C3)C2(C)C)C1 | O=S1(=O)C2CCC3(CCON31)C2 | 203.263 | 46.2928 | 0.6469 | 3 | 0 | 26 | 46.61 |
C=C1OC2C3C1CS(=O)(=O)C23C#C | C#CC12C3OC(=C)C(CS1(=O)=O)C32 | false | CCC12C3CC(C)C(CC1(C)C)C32 | C=C1OC2C3C1CS(=O)(=O)C23 | 196.227 | 46.3438 | -0.0547 | 3 | 0 | 21 | 43.37 |
OC1CC2C(C(C=O)S2(=O)=O)C1=O | O=CC1C2C(=O)C(O)CC2S1(=O)=O | false | CCC1C2C(C)C(C)CC2C1(C)C | O=C1CCC2C1CS2(=O)=O | 204.203 | 41.6806 | -1.6992 | 5 | 1 | 21 | 88.51 |
CC(CC=C)(NNC(=S)NO)C=O | C=CCC(C)(C=O)NNC(=S)NO | false | CCCC(C)(CC)CCC(C)CC | 203.267 | 53.0746 | -0.122 | 4 | 4 | 26 | 73.39 | |
NCCS(=O)(=O)N1C=NC(=N1)C#C | C#Cc1ncn(S(=O)(=O)CCN)n1 | false | CCCC(C)(C)C1CCC(CC)C1 | c1nc[nH]n1 | 200.223 | 46.1962 | -1.604 | 6 | 1 | 21 | 90.87 |
CC1C(CN1N=C)C1=CSC(=N)N1 | C=NN1CC(c2csc(=N)[nH]2)C1C | false | CCC1CC(C2CCC(C)C2)C1C | N=c1[nH]c(C2CNC2)cs1 | 196.279 | 52.9824 | 0.95897 | 4 | 2 | 25 | 55.24 |
CC1=CS(=O)(=O)NN2C1C=CC2=N | CC1=CS(=O)(=O)NN2C(=N)C=CC12 | false | CC1CC(C)(C)CC2C(C)CCC12 | N=C1C=CC2C=CS(=O)(=O)NN12 | 199.235 | 48.3062 | -0.04413 | 3 | 2 | 22 | 73.26 |
NS(=O)(=O)OCCNCC=CCO | NS(=O)(=O)OCCNCC=CCO | true | CCCCCCCCCC(C)(C)C | 210.255 | 48.1547 | -1.6554 | 5 | 3 | 27 | 101.65 | |
CC1CC1(NS(=O)(=O)C=NO)C#N | CC1CC1(C#N)NS(=O)(=O)C=NO | false | CCCC(C)(C)CC1(CC)CC1C | C1CC1 | 203.223 | 44.459 | -0.37452 | 5 | 2 | 22 | 102.55 |
CC1C(C=O)S(=O)(=O)C=CC1=NO | CC1C(=NO)C=CS(=O)(=O)C1C=O | false | CCC1CCC(C)(C)C(CC)C1C | N=C1C=CS(=O)(=O)CC1 | 203.219 | 46.2973 | -0.0377 | 5 | 1 | 22 | 83.8 |
CC1=C(N)C(C=NNCC#N)=CS1 | Cc1scc(C=NNCC#N)c1N | false | CCCCCCC1CCC(C)C1C | c1ccsc1 | 194.263 | 54.6781 | 1.0858 | 5 | 2 | 23 | 74.2 |
CC=C1C=CC2(CC12)C1=CC=CS1 | CC=C1C=CC2(c3cccs3)CC12 | false | CCC1CCC2(C3CCCC3)CC12 | C=C1C=CC2(c3cccs3)CC12 | 188.295 | 57.001 | 3.5219 | 1 | 0 | 25 | 0 |
NCC1=C(CCNCC#C)C=CS1 | C#CCNCCc1ccsc1CN | false | CCCCCCC1CCCC1CC | c1ccsc1 | 194.303 | 57.6171 | 0.9721 | 3 | 2 | 27 | 38.05 |
NC(=N)C=CC1=NSC(CC=O)=C1 | N=C(N)C=Cc1cc(CC=O)sn1 | false | CCCC1CCC(CCC(C)C)C1 | c1cnsc1 | 195.247 | 52.8301 | 0.83367 | 4 | 2 | 22 | 79.83 |
CN(C)N=CC1=CC(=N)N(S1)C=C | C=Cn1sc(C=NN(C)C)cc1=N | false | CCC1CC(CCC(C)C)CC1C | N=c1ccs[nH]1 | 196.279 | 55.8317 | 1.02507 | 5 | 1 | 25 | 44.38 |
CC1=NC2=C(OC(=C)C(N2)C=O)S1 | C=C1Oc2sc(C)nc2NC1C=O | false | CCC1CC2CC(C)CC2CC1C | C=C1CNc2ncsc2O1 | 196.231 | 50.0937 | 1.33702 | 5 | 1 | 21 | 51.22 |
C1NC2COC3C1C23C1=NSN=N1 | C1OC2C3CNC1C32c1nnsn1 | false | C1CCC(C23C4CCC2C3CC4)C1 | C1OC2C3CNC1C32c1nnsn1 | 196.235 | 44.4027 | -0.8287 | 6 | 1 | 21 | 59.93 |
CC1CC2C(C)C1CC2S(C)(=O)=O | CC1CC2C(C)C1CC2S(C)(=O)=O | true | CC1CC2C(C)C1CC2C(C)(C)C | C1CC2CCC1C2 | 202.319 | 53.1738 | 1.7116 | 2 | 0 | 31 | 34.14 |
CCC1=C(CO)C(=O)C2=C1N=NS2 | CCC1=C(CO)C(=O)c2snnc21 | false | CCC1C(C)C2CCCC2C1CC | O=C1C=Cc2nnsc21 | 196.231 | 48.5363 | 0.8903 | 5 | 1 | 21 | 63.08 |
ClC1=C(ON=C1)C1=C(CCC1)C=C | C=CC1=C(c2oncc2Cl)CCC1 | false | CCC1CCCC1C1CCCC1C | C1=C(c2ccno2)CCC1 | 195.649 | 52.481 | 3.4515 | 2 | 0 | 23 | 26.03 |
CC1=C(C(=C)C#N)C2=C(OCC2)S1 | C=C(C#N)c1c(C)sc2c1CCO2 | false | CCC(C)C1C(C)CC2CCCC21 | c1cc2c(s1)OCC2 | 191.255 | 52.902 | 2.5282 | 3 | 0 | 22 | 33.02 |
ON=C1N(O)N(C=C)C2=C1C=CS2 | C=Cn1c2sccc2c(=NO)n1O | false | CCC1C(C)C(CC)C2CCCC12 | N=c1[nH][nH]c2sccc12 | 197.219 | 48.726 | 1.132 | 6 | 2 | 20 | 62.68 |
CCNC(=S)NNCCOC1CC1 | CCNC(=S)NNCCOC1CC1 | true | CCCC(C)CCCCCC1CC1 | C1CC1 | 203.311 | 56.3871 | 0.154 | 3 | 3 | 30 | 45.32 |
NC(CC1OS(=O)(=O)C1N)C=NO | NC(C=NO)CC1OS(=O)(=O)C1N | false | CCCC(C)CC1CC(C)(C)C1C | O=S1(=O)CCO1 | 209.227 | 44.6391 | -1.8228 | 7 | 3 | 24 | 128 |
CCC1OC(CC11CC1)S(C)(=O)=O | CCC1OC(S(C)(=O)=O)CC12CC2 | false | CCC1CC(C(C)(C)C)CC12CC2 | C1CC2(CC2)CO1 | 204.291 | 50.0798 | 1.3362 | 3 | 0 | 29 | 43.37 |
CC1=CC(C=C1)(C1CC1)S(C)(=O)=O | CC1=CC(C2CC2)(S(C)(=O)=O)C=C1 | false | CC1CCC(C2CC2)(C(C)(C)C)C1 | C1=CC(C2CC2)C=C1 | 198.287 | 53.1958 | 1.6959 | 2 | 0 | 27 | 34.14 |
CCN1CC1CNN(C)S(C)(=O)=O | CCN1CC1CNN(C)S(C)(=O)=O | true | CCC1CC1CCC(C)C(C)(C)C | C1CN1 | 207.299 | 51.6445 | -0.9135 | 4 | 1 | 30 | 52.42 |
NC(=S)N1C=NC2C3C(OC2=O)C13 | NC(=S)N1C=NC2C(=O)OC3C2C31 | false | CC(C)C1CCC2C(C)CC3C1C23 | O=C1OC2C3NC=NC1C32 | 197.219 | 48.0624 | -1.1337 | 4 | 1 | 20 | 67.92 |
CC(C)(NN(CC=C)C(N)=S)C#C | C#CC(C)(C)NN(CC=C)C(N)=S | false | CCCC(CC(C)(C)CC)C(C)C | 197.307 | 59.7361 | 0.6344 | 2 | 2 | 28 | 41.29 | |
NC1CCC1C1=NOC(CO)=C1Cl | NC1CCC1c1noc(CO)c1Cl | false | CCC1CCC(C2CCC2C)C1C | c1cc(C2CCC2)no1 | 202.641 | 47.3862 | 1.025 | 4 | 2 | 24 | 72.28 |
CS(=O)(=O)NC1CC(C1)C(=C)C#C | C#CC(=C)C1CC(NS(C)(=O)=O)C1 | false | CCC(C)C1CC(CC(C)(C)C)C1 | C1CCC1 | 199.275 | 52.4645 | 0.5036 | 2 | 1 | 26 | 46.17 |
CNN1SN=C2C3CC3C(=O)N=C12 | CNN1SN=C2C1=NC(=O)C1CC21 | false | CCC1CCC2C1CC(C)C1CC12 | O=C1N=C2NSN=C2C2CC12 | 196.235 | 49.9637 | 0.0154 | 5 | 1 | 21 | 57.06 |
CC1N2C(CN(C)C2=S)C2NC12C | CC1N2C(=S)N(C)CC2C2NC21C | false | CC1CC2C(C1C)C(C)C1(C)CC21 | S=C1NCC2C3NC3CN12 | 197.307 | 55.6457 | 0.0199 | 2 | 1 | 28 | 28.42 |
OCC#CC1=CSC(OC=NO)=N1 | OCC#Cc1csc(OC=NO)n1 | false | CCCCC1CCC(CCCC)C1 | c1cscn1 | 198.203 | 46.9843 | 0.2832 | 6 | 2 | 19 | 74.94 |
OC1CC2C1C(C=O)C(=C)S2(=O)=O | C=C1C(C=O)C2C(O)CC2S1(=O)=O | false | CCC1C2C(C)CC2C(C)(C)C1C | C=C1CC2CCC2S1(=O)=O | 202.231 | 45.5156 | -0.507 | 4 | 1 | 23 | 71.44 |
CC1=CCN(NS(=O)(=O)CN)C1=O | CC1=CCN(NS(=O)(=O)CN)C1=O | true | CCC(C)(C)CC1CCC(C)C1C | O=C1C=CCN1 | 205.239 | 46.5799 | -1.4745 | 4 | 2 | 24 | 92.5 |
NCC=CCCN1SC(=O)NC1=O | NCC=CCCn1sc(=O)[nH]c1=O | false | CCCCCCC1CC(C)CC1C | O=c1[nH]sc(=O)[nH]1 | 201.251 | 52.0111 | -0.4969 | 5 | 2 | 24 | 80.88 |
NN1N=C(OC2=CC=CS2)C=C1N | Nc1cc(Oc2cccs2)nn1N | false | CC1CC(CC2CCCC2)CC1C | c1csc(Oc2cc[nH]n2)c1 | 196.235 | 51.1828 | 1.0329 | 6 | 2 | 21 | 79.09 |
CN=C(N)C12CS(=O)(=O)CC1C2C | CN=C(N)C12CS(=O)(=O)CC1C2C | true | CCC(C)C12CC(C)(C)CC1C2C | O=S1(=O)CC2CC2C1 | 202.279 | 51.2872 | -0.3459 | 3 | 1 | 27 | 72.52 |
OC(C#C)(C#N)C(=C)C1=CC=NS1 | C#CC(O)(C#N)C(=C)c1ccns1 | false | CCC(C)(CC)C(C)C1CCCC1 | c1cnsc1 | 190.227 | 50.5438 | 1.04418 | 4 | 1 | 19 | 56.91 |
CC(N)CNC(=O)N1SC=CC1=O | CC(N)CNC(=O)n1sccc1=O | false | CC(C)CCC(C)C1CCCC1C | O=c1ccs[nH]1 | 201.251 | 51.0251 | -0.1853 | 5 | 2 | 24 | 77.12 |
NC1CC2=C(C3CNC13)C(N)=CS2 | Nc1csc2c1C1CNC1C(N)C2 | false | CC1CC2CCC(C)C2C2CCC12 | c1cc2c(s1)CCC1NCC21 | 195.291 | 54.9425 | 0.2691 | 4 | 3 | 26 | 64.07 |
C=COS(=O)(=O)C1=NNCC=CC1 | C=COS(=O)(=O)C1=NNCC=CC1 | true | CCCC(C)(C)C1CCCCCC1 | C1=CCNN=CC1 | 202.235 | 49.3965 | 0.3393 | 5 | 1 | 23 | 67.76 |
NC(C(O)C1=CCNC1)S(O)(=O)=O | NC(C(O)C1=CCNC1)S(=O)(=O)O | false | CC(C1CCCC1)C(C)C(C)(C)C | C1=CCNC1 | 208.239 | 46.4835 | -1.9505 | 5 | 4 | 25 | 112.65 |
CNC1=C(COC)SN=C1[N+]([O-])=O | CNc1c([N+](=O)[O-])nsc1COC | false | CCCC1CCC(C(C)C)C1CC | c1cnsc1 | 203.223 | 49.0281 | 1.2394 | 6 | 1 | 22 | 77.29 |
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