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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=C(N)C(O)=C(S1)C1CCC=C1 | Nc1sc(C2C=CCC2)c(O)c1N | false | CC1CC(C2CCCC2)C(C)C1C | C1=CC(c2cccs2)CC1 | 196.275 | 55.9236 | 2.0517 | 4 | 3 | 25 | 72.27 |
OS(=O)(=O)C12CC1C1CNCC1=C2 | O=S(=O)(O)C12C=C3CNCC3C1C2 | false | CC(C)(C)C12CC3CCCC3C1C2 | C1=C2CNCC2C2CC12 | 201.247 | 46.8293 | -0.2077 | 3 | 2 | 24 | 66.4 |
CC1CN=CN1C(=S)NCC(N)=O | CC1CN=CN1C(=S)NCC(N)=O | true | CC(C)CCC(C)C1CCCC1C | C1=NCCN1 | 200.267 | 54.4551 | -0.9214 | 3 | 2 | 25 | 70.72 |
CC(N)C1=CNC(S1)=NN1CC1C | CC(N)c1c[nH]c(=NN2CC2C)s1 | false | CC(C)C1CCC(CC2CC2C)C1 | c1csc(=NN2CC2)[nH]1 | 198.295 | 53.0031 | 0.6157 | 4 | 2 | 27 | 57.18 |
CN1C=C(Cl)C2=C1C=CC(=O)CC2 | Cn1cc(Cl)c2c1C=CC(=O)CC2 | false | CC1CCC2C(C)CC(C)C2CC1 | O=C1C=Cc2[nH]ccc2CC1 | 195.649 | 52.785 | 2.207 | 2 | 0 | 23 | 22 |
ONC(=S)NCC(CC=O)CC#C | C#CCC(CC=O)CNC(=S)NO | false | CCCC(CCC)CCC(C)CC | 200.263 | 53.1439 | 0.0682 | 3 | 3 | 25 | 61.36 | |
NC1=C2C3OCC3C(=C)C2=C(N)S1 | C=C1c2c(N)sc(N)c2C2OCC12 | false | CC1CC(C)C2C3CCC3C(C)C12 | C=C1c2cscc2C2OCC12 | 194.259 | 54.3608 | 1.6268 | 4 | 2 | 23 | 61.27 |
NC1CCC2(CC2)OS(=O)(=O)NC1 | NC1CCC2(CC2)OS(=O)(=O)NC1 | true | CC1CCC(C)(C)CC2(CC1)CC2 | O=S1(=O)NCCCCC2(CC2)O1 | 206.267 | 47.1819 | -0.5089 | 4 | 2 | 27 | 81.42 |
CC1CC=NOCC2=C(Cl)C1=NS2 | CC1CC=NOCc2snc1c2Cl | false | CC1CCCCCC2CCC1C2C | C1=NOCc2cc(ns2)CC1 | 216.693 | 53.437 | 2.8061 | 4 | 0 | 22 | 34.48 |
NC1=CN=CC2=C1C(C=CO)=CS2 | Nc1cncc2scc(C=CO)c12 | false | CCCC1CCC2CCCC(C)C12 | c1cc2ccsc2cn1 | 192.243 | 55.6952 | 2.4072 | 4 | 2 | 21 | 59.14 |
O=C1CCC2=C1C1=NNC(=S)N1N2 | O=C1CCc2[nH]n3c(=S)[nH]nc3c21 | false | CC1CCC2C1CC1CCC(C)C12 | O=C1CCc2[nH]n3c(=S)[nH]nc3c21 | 194.219 | 47.3789 | 0.84889 | 4 | 2 | 19 | 65.95 |
NNS(=O)(=O)NC12CC1CCC2O | NNS(=O)(=O)NC12CC1CCC2O | true | CCC(C)(C)CC12CC1CCC2C | C1CC2CC2C1 | 207.255 | 45.4574 | -1.8025 | 4 | 4 | 26 | 104.45 |
NS(=O)(=O)C1=CCC2CC(CO)C12 | NS(=O)(=O)C1=CCC2CC(CO)C12 | true | CCC1CC2CCC(C(C)(C)C)C12 | C1=CC2CCC2C1 | 203.263 | 47.98 | -0.1929 | 3 | 2 | 26 | 80.39 |
CC1OCC2CC(=O)C(O1)S2(=O)=O | CC1OCC2CC(=O)C(O1)S2(=O)=O | true | CC1CCC2CC(C)C(C1)C2(C)C | O=C1CC2COCOC1S2(=O)=O | 206.219 | 42.6188 | -0.5385 | 5 | 0 | 23 | 69.67 |
NCC1=CC2=NSC(COC=C1)=C2 | NCC1=Cc2cc(sn2)COC=C1 | false | CCC1CCCCC2CCC(C1)C2 | C1=COCc2cc(ns2)C=C1 | 194.259 | 53.0744 | 1.5291 | 4 | 1 | 23 | 48.14 |
CC1C2=NNCC2C2=C1C(O)=CS2 | CC1C2=NNCC2c2scc(O)c21 | false | CC1CCC2C3CCCC3C(C)C12 | c1cc2c(s1)C1CNN=C1C2 | 194.259 | 52.5775 | 1.6136 | 4 | 2 | 23 | 44.62 |
CC1=CC2=C(O)SC=C2N1CC=O | Cc1cc2c(O)scc2n1CC=O | false | CCCC1C(C)CC2C(C)CCC12 | c1cc2cscc2[nH]1 | 195.243 | 52.2808 | 1.91572 | 4 | 1 | 22 | 42.23 |
COC1=C(CO)SC(CCC=O)=C1 | COc1cc(CCC=O)sc1CO | false | CCCCC1CC(CC)C(CC)C1 | c1ccsc1 | 200.259 | 51.1788 | 1.3805 | 4 | 1 | 25 | 46.53 |
CCN1CC1C12CC1COS2(=O)=O | CCN1CC1C12CC1COS2(=O)=O | true | CCC1CC1C12CC1CCC2(C)C | O=S1(=O)OCC2CC21C1CN1 | 203.263 | 46.7448 | -0.1908 | 4 | 0 | 26 | 46.38 |
CC1C(NC1(C)CN)C1=CC=NS1 | CC1C(c2ccns2)NC1(C)CN | false | CCC1(C)CC(C2CCCC2)C1C | c1cc(C2CCN2)sn1 | 197.307 | 54.6141 | 1.1409 | 4 | 2 | 28 | 50.94 |
CC=C1NC(=S)NC(=C)OC1CO | C=C1NC(=S)NC(=CC)C(CO)O1 | false | CCC1CC(C)CC(C)CC1CC | C=C1COC(=C)NC(=S)N1 | 200.263 | 53.7252 | 0.2166 | 3 | 3 | 25 | 53.52 |
C=CC1=C2CNC(=S)NNC2=CN1 | C=Cc1[nH]cc2c1CNC(=S)NN2 | false | CCC1CCC2CCC(C)CCC12 | S=C1NCc2c[nH]cc2NN1 | 194.263 | 57.0798 | 0.9623 | 2 | 4 | 23 | 51.88 |
COCCC(C)(C)N1CCS1(=O)=O | COCCC(C)(C)N1CCS1(=O)=O | true | CCCCC(C)(C)C1CCC1(C)C | O=S1(=O)CCN1 | 207.295 | 51.0648 | 0.4469 | 3 | 0 | 30 | 46.61 |
CC1=C2N=C3C=CON3N2SC1=O | Cc1c(=O)sn2c1nc1ccon12 | false | CC1CC2C3CCCC3CC2C1C | O=c1cc2nc3ccon3n2s1 | 195.203 | 47.297 | 0.91012 | 6 | 0 | 18 | 51.92 |
ON=C1CCCOC2=C1OC=C2Cl | ON=C1CCCOc2c(Cl)coc21 | false | CCC1CCCCC2C(C)CCC12 | N=C1CCCOc2ccoc21 | 201.609 | 46.7705 | 2.2839 | 4 | 1 | 21 | 54.96 |
CC1=CNC(=CC=O)N=CS1(=O)=O | CC1=CNC(=CC=O)N=CS1(=O)=O | true | CCCC1CCC(C)C(C)(C)CC1 | C=C1N=CS(=O)(=O)C=CN1 | 200.219 | 48.4515 | -0.0657 | 5 | 1 | 21 | 75.6 |
NC1CN2C=CC=C2NNS1(=O)=O | NC1Cn2cccc2NNS1(=O)=O | false | CC1CC2CCCC2CCC1(C)C | O=S1(=O)CCn2cccc2NN1 | 202.239 | 48.0856 | -0.9672 | 5 | 3 | 23 | 89.15 |
CCC1=CC2(C)CS(=O)(=O)C2(O)C1 | CCC1=CC2(C)CS(=O)(=O)C2(O)C1 | true | CCC1CC2(C)CC(C)(C)C2(C)C1 | O=S1(=O)CC2C=CCC21 | 202.275 | 49.8346 | 0.8498 | 3 | 1 | 27 | 54.37 |
CC(O)C(C)(C=O)C1=NSC=C1O | CC(O)C(C)(C=O)c1nscc1O | false | CCC(C)(C(C)C)C1CCCC1C | c1cnsc1 | 201.247 | 48.8756 | 0.6861 | 5 | 2 | 24 | 70.42 |
CN1CC(C)(C2CC2)C(=O)NC1=S | CN1CC(C)(C2CC2)C(=O)NC1=S | true | CC1CC(C)C(C)(C2CC2)CC1C | O=C1NC(=S)NCC1C1CC1 | 198.291 | 54.2017 | 0.7492 | 2 | 1 | 27 | 32.34 |
CC1ON=CS(=O)(=O)C#CC2CC12 | CC1ON=CS(=O)(=O)C#CC2CC21 | false | CC1CCCC(C)(C)CCC2CC12 | O=S1(=O)C#CC2CC2CON=C1 | 199.231 | 47.3318 | 0.3602 | 4 | 0 | 22 | 55.73 |
CC1N(NC(N)=O)C2=C(C)SC=C12 | Cc1scc2c1N(NC(N)=O)C2C | false | CC(C)CC1C(C)C2CCC(C)C21 | c1scc2c1CN2 | 197.263 | 52.6691 | 1.52082 | 3 | 2 | 24 | 58.36 |
CCC=C1COC(=C)NC(=S)N1O | C=C1NC(=S)N(O)C(=CCC)CO1 | false | CCCC1CCC(C)CC(C)C1C | C=C1COC(=C)NC(=S)N1 | 200.263 | 52.8252 | 1.3474 | 3 | 2 | 25 | 44.73 |
C1C=COC2C3OC4=NSN=C4C123 | C1=COC2C3Oc4nsnc4C23C1 | false | C1CC2CC3C4CCCCC43C2C1 | C1=COC2C3Oc4nsnc4C23C1 | 194.215 | 44.633 | 0.8531 | 5 | 0 | 19 | 44.24 |
NC1=NN=C(S1)C(C=O)=CC1CC1 | Nc1nnc(C(C=O)=CC2CC2)s1 | false | CCC(CC1CC1)C1CCC(C)C1 | C(=CC1CC1)c1nncs1 | 195.247 | 51.0864 | 1.1126 | 5 | 1 | 22 | 68.87 |
CCC(NC)C=CCS(=O)(=O)C=C | C=CS(=O)(=O)CC=CC(CC)NC | false | CCC(CC)CCCC(C)(C)CC | 203.307 | 56.2625 | 1.0989 | 3 | 1 | 30 | 46.17 | |
CCC12CC1N(C(C)=O)C(=S)NC2 | CCC12CNC(=S)N(C(C)=O)C1C2 | false | CCC12CCC(C)C(C(C)C)C1C2 | S=C1NCC2CC2N1 | 198.291 | 54.2497 | 0.8917 | 2 | 1 | 27 | 32.34 |
C=C1CCC2(OC2C1)S(=O)(=O)C#C | C#CS(=O)(=O)C12CCC(=C)CC1O2 | false | CCC(C)(C)C12CCC(C)CC1C2 | C=C1CCC2OC2C1 | 198.243 | 48.3478 | 0.8271 | 3 | 0 | 23 | 46.67 |
CC1=CS(=O)(=O)C(CO)C(=N)NN1 | CC1=CS(=O)(=O)C(CO)C(=N)NN1 | true | CCC1C(C)CCC(C)CC1(C)C | N=C1CS(=O)(=O)C=CNN1 | 205.239 | 47.5487 | -1.29153 | 5 | 4 | 24 | 102.28 |
CON=C(C)C(O)S(=O)(=O)NC=C | C=CNS(=O)(=O)C(O)C(C)=NOC | false | CCCC(C)C(C)C(C)(C)CCC | 208.239 | 48.3773 | -0.61 | 5 | 2 | 25 | 87.99 | |
O=CC1CC=C(O1)C1=CNC(=O)S1 | O=CC1CC=C(c2c[nH]c(=O)s2)O1 | false | CCC1CCC(C2CCC(C)C2)C1 | O=c1[nH]cc(C2=CCCO2)s1 | 197.215 | 48.4707 | 0.7651 | 4 | 1 | 20 | 59.16 |
NCC(N)(C(N)C#C)C1=CC=CS1 | C#CC(N)C(N)(CN)c1cccs1 | false | CCC(C)C(C)(CC)C1CCCC1 | c1ccsc1 | 195.291 | 56.0472 | -0.1787 | 4 | 3 | 26 | 78.06 |
ClC1=C2CCCN2C=C1C=CC=C | C=CC=Cc1cn2c(c1Cl)CCC2 | false | CCCCC1CC2CCCC2C1C | c1cc2n(c1)CCC2 | 193.677 | 56.994 | 3.2869 | 1 | 0 | 25 | 4.93 |
COCC1=C(C)SC(O)=C1C1CN1 | COCc1c(C)sc(O)c1C1CN1 | false | CCCC1C(C)CC(C)C1C1CC1 | c1cc(C2CN2)cs1 | 199.275 | 52.1775 | 1.55282 | 4 | 2 | 26 | 51.4 |
CC(NC1=CC(=O)SN1)C(=C)CO | C=C(CO)C(C)Nc1cc(=O)s[nH]1 | false | CCC(C)C(C)CC1CCC(C)C1 | O=c1cc[nH]s1 | 200.263 | 54.2502 | 0.7853 | 4 | 3 | 25 | 65.12 |
CC=C(CN)OCC1CS(=O)(=O)O1 | CC=C(CN)OCC1CS(=O)(=O)O1 | true | CCC(CC)CCC1CC(C)(C)C1 | O=S1(=O)CCO1 | 207.251 | 47.4232 | -0.4059 | 5 | 1 | 26 | 78.62 |
CNN1C(=S)NCC1=NC(=O)C=C | C=CC(=O)N=C1CNC(=S)N1NC | false | CCC(C)CC1CCC(C)C1CC | N=C1CNC(=S)N1 | 198.251 | 54.1384 | -0.578 | 3 | 2 | 23 | 56.73 |
COCC1=C(Cl)C(O)=C(CCO)N1 | COCc1[nH]c(CCO)c(O)c1Cl | false | CCCC1CC(CCC)C(C)C1C | c1cc[nH]c1 | 205.641 | 48.9703 | 1.0549 | 3 | 3 | 25 | 65.48 |
O=C1OC(=NS1)C1C2CN3CC3C12 | O=c1oc(C2C3CN4CC4C32)ns1 | false | CC1CCC(C2C3CC4CC4C32)C1 | O=c1oc(C2C3CN4CC4C32)ns1 | 196.231 | 45.732 | 0.1237 | 5 | 0 | 21 | 46.11 |
ClC1=C2C3NCCOCC3N2C=C1 | Clc1ccn2c1C1NCCOCC12 | false | CC1CCC2C3CCCCCC3C12 | c1cc2n(c1)C1COCCNC21 | 198.653 | 50.0417 | 1.3571 | 3 | 1 | 24 | 26.19 |
CC1CNN(C=NN1)S(=O)(=O)C=C | C=CS(=O)(=O)N1C=NNC(C)CN1 | false | CCC(C)(C)C1CCCC(C)CC1 | C1=NNCCNN1 | 204.255 | 50.0482 | -0.7987 | 5 | 2 | 25 | 73.8 |
O=C1CC2(CNC(=S)N2)CNN=C1 | O=C1C=NNCC2(CNC(=S)N2)C1 | false | CC1CCCCC2(CCC(C)C2)C1 | O=C1C=NNCC2(CNC(=S)N2)C1 | 198.251 | 52.5861 | -1.2489 | 4 | 3 | 23 | 65.52 |
C=COC1OC=CC2OC1S2(=O)=O | C=COC1OC=CC2OC1S2(=O)=O | true | CCCC1CCCC2CC1C2(C)C | O=S1(=O)C2C=COCC1O2 | 204.203 | 42.8758 | 0.1137 | 5 | 0 | 21 | 61.83 |
CC1=C(N=CN1)S(=O)(=O)C(=C)C#C | C#CC(=C)S(=O)(=O)c1nc[nH]c1C | false | CCC(C)C(C)(C)C1CCCC1C | c1c[nH]cn1 | 196.231 | 48.4835 | 0.63872 | 3 | 1 | 21 | 62.82 |
CN(OC1=C(C)NSC1=N)C(C)=N | CC(=N)N(C)Oc1c(C)[nH]sc1=N | false | CC(C)C(C)CC1C(C)CCC1C | N=c1cc[nH]s1 | 200.267 | 51.0531 | 1.08686 | 4 | 3 | 25 | 75.96 |
CC1C2N1S(=O)(=O)NC(C)(C)C2=O | CC1C2C(=O)C(C)(C)NS(=O)(=O)N12 | false | CC1C2C(C)C(C)(C)CC(C)(C)C12 | O=C1CNS(=O)(=O)N2CC12 | 204.251 | 46.2305 | -0.7452 | 3 | 1 | 25 | 66.25 |
CNC1CC1(O)C1=C(Cl)C=C(N)O1 | CNC1CC1(O)c1oc(N)cc1Cl | false | CCC1CC1(C)C1CC(C)CC1C | c1coc(C2CC2)c1 | 202.641 | 49.4919 | 0.6945 | 4 | 3 | 24 | 71.42 |
CC12COC(CN)C11NC(=S)NC21 | CC12COC(CN)C13NC(=S)NC23 | false | CCC1CCC2(C)C3CC(C)CC132 | S=C1NC2C3COCC32N1 | 199.279 | 52.2898 | -1.0511 | 3 | 3 | 26 | 59.31 |
COCC1NC(=S)N(C)C1C#CC | CC#CC1C(COC)NC(=S)N1C | false | CCCC1CC(C)C(C)C1CCC | S=C1NCCN1 | 198.291 | 56.3987 | 0.2132 | 2 | 1 | 27 | 24.5 |
CC1CC2=C3CNC(=S)N3C=C2O1 | CC1Cc2c(cn3c2CNC3=S)O1 | false | CC1CC2CC3C(C)CCC3C2C1 | S=C1NCc2c3c(cn21)OCC3 | 194.259 | 53.0617 | 1.0477 | 3 | 1 | 23 | 26.19 |
NN=C1NC2=C(C1O)S(=O)(=O)OC2 | NN=C1NC2=C(C1O)S(=O)(=O)OC2 | true | CCC1CC2CCC(C)(C)C2C1C | N=C1CC2=C(COS2(=O)=O)N1 | 205.195 | 42.6627 | -2.2057 | 6 | 3 | 20 | 114.01 |
CCNCC(O)CNC1=CSN=C1 | CCNCC(O)CNc1cnsc1 | false | CCCCC(C)CCC1CCCC1 | c1cnsc1 | 201.295 | 55.1542 | 0.5254 | 5 | 3 | 28 | 57.18 |
NC1=C(O)C2=C(O1)SC(CC=C)=N2 | C=CCc1nc2c(O)c(N)oc2s1 | false | CCCC1CC2CC(C)C(C)C2C1 | c1cc2ncsc2o1 | 196.231 | 51.8642 | 1.9056 | 5 | 2 | 21 | 72.28 |
CCC12OC3C=CC1C3NS2(=O)=O | CCC12OC3C=CC1C3NS2(=O)=O | true | CCC12CC3CCC1C3CC2(C)C | O=S1(=O)NC2C3C=CC2C1O3 | 201.247 | 46.3685 | -0.0209 | 3 | 1 | 24 | 55.4 |
ONC(=O)CN=CN1CCS1(=O)=O | O=C(CN=CN1CCS1(=O)=O)NO | false | CCC(C)CCCC1CCC1(C)C | O=S1(=O)CCN1 | 207.211 | 43.781 | -1.8345 | 5 | 2 | 22 | 99.07 |
CC1(CON=C1)C1=C2CCC2=CS1 | CC1(c2scc3c2CC3)C=NOC1 | false | CC1(C2CCC3CCC32)CCCC1 | C1=NOCC1c1scc2c1CC2 | 193.271 | 53.523 | 2.1204 | 3 | 0 | 24 | 21.59 |
CC1=CN(C(=O)S1)C1=COC=C1O | Cc1cn(-c2cocc2O)c(=O)s1 | false | CC1CC(C)C(C2CCCC2C)C1 | O=c1sccn1-c1ccoc1 | 197.215 | 48.5838 | 1.50602 | 5 | 1 | 20 | 55.37 |
CC(N)C1(C)OC1S(=O)(=O)ON=C | C=NOS(=O)(=O)C1OC1(C)C(C)N | false | CCCC(C)(C)C1CC1(C)C(C)C | C1CO1 | 208.239 | 46.4812 | -0.5894 | 6 | 1 | 25 | 94.28 |
O=S1(=O)CC=CCC2=CCC(C1)=C2 | O=S1(=O)CC=CCC2=CCC(=C2)C1 | false | CC1(C)CCCCC2CCC(C2)C1 | O=S1(=O)CC=CCC2=CCC(=C2)C1 | 196.271 | 53.1938 | 1.6176 | 2 | 0 | 25 | 34.14 |
CNC1(C)CC1N1SNC(=O)C1=O | CNC1(C)CC1n1s[nH]c(=O)c1=O | false | CCC1(C)CC1C1CCC(C)C1C | O=c1[nH]sn(C2CC2)c1=O | 201.251 | 50.3184 | -0.479 | 5 | 2 | 24 | 66.89 |
CN1CC2=CC(Cl)=C(CN)OC2=N1 | CN1CC2=CC(Cl)=C(CN)OC2=N1 | true | CCC1CC2CC(C)CC2CC1C | C1=COC2=NNCC2=C1 | 199.641 | 51.1664 | 0.611 | 4 | 1 | 23 | 50.85 |
CCS(=O)(=O)C1OC1(C#C)C#CC | C#CC1(C#CC)OC1S(=O)(=O)CC | false | CCCC1(CC)CC1C(C)(C)CC | C1CO1 | 198.243 | 49.3478 | 0.1727 | 3 | 0 | 23 | 46.67 |
CN1CS(=O)(=O)C2=COC=C(C)C12 | CC1=COC=C2C1N(C)CS2(=O)=O | false | CC1CCCC2C1C(C)CC2(C)C | O=S1(=O)CNC2C=COC=C21 | 201.247 | 48.2628 | 0.4481 | 4 | 0 | 24 | 46.61 |
S=C1NC2CON=C3NCC(N1)=C23 | S=C1NC2=C3C(=NOCC3N1)NC2 | false | CC1CC2CCCC3CCC(C1)C32 | S=C1NC2=C3C(=NOCC3N1)NC2 | 196.235 | 51.0731 | -0.9663 | 4 | 3 | 21 | 57.68 |
OC12C3CC1C(C3)C(=O)NS2(=O)=O | O=C1NS(=O)(=O)C2(O)C3CC1C2C3 | false | CC1CC(C)(C)C2(C)C3CC1C2C3 | O=C1NS(=O)(=O)C2C3CC1C2C3 | 203.219 | 41.7163 | -1.2094 | 4 | 2 | 22 | 83.47 |
CC=CC1=NC=C(S1)C(C)(C)CN | CC=Cc1ncc(C(C)(C)CN)s1 | false | CCCC1CCC(C(C)(C)CC)C1 | c1cscn1 | 196.319 | 58.9024 | 2.4125 | 3 | 1 | 29 | 38.91 |
CC=CC1=NN(O)SC1=NN=CC | CC=Cc1nn(O)sc1=NN=CC | false | CCCCC1CC(C)CC1CCC | N=c1cn[nH]s1 | 198.251 | 51.7255 | 1.1214 | 6 | 1 | 23 | 62.77 |
COC1=C2SC=C(CN)N2NC1=O | COc1c(=O)[nH]n2c(CN)csc12 | false | CCC1CCC2C(CC)C(C)CC12 | O=c1cc2sccn2[nH]1 | 199.235 | 50.3381 | 0.1564 | 5 | 2 | 22 | 72.52 |
COC(C#C)C1=C(NC(=O)S1)OC | C#CC(OC)c1sc(=O)[nH]c1OC | false | CCC(CC)C1CC(C)CC1CC | O=c1[nH]ccs1 | 199.231 | 50.0747 | 0.7657 | 4 | 1 | 22 | 51.32 |
CC1C2C3C2C(CC3S1(=O)=O)=NO | CC1C2C3C(=NO)CC(C32)S1(=O)=O | false | CCC1CC2C3C1C3C(C)C2(C)C | N=C1CC2C3C(CS2(=O)=O)C13 | 201.247 | 46.4783 | 0.268 | 4 | 1 | 24 | 66.73 |
CC1=C(C=C(NC(N)=S)O1)C1CC1 | Cc1oc(NC(N)=S)cc1C1CC1 | false | CC(C)CC1CC(C)C(C2CC2)C1 | c1cc(C2CC2)co1 | 196.275 | 55.8281 | 2.12092 | 2 | 2 | 25 | 51.19 |
CC1CC11N=C(C)NS(=O)(=O)C1=C | C=C1C2(CC2C)N=C(C)NS1(=O)=O | false | CC1CC(C)(C)C(C)C2(C1)CC2C | C=C1C2(CC2)N=CNS1(=O)=O | 200.263 | 50.8165 | 0.6301 | 3 | 1 | 25 | 58.53 |
CC1=C(Cl)C(O)=C(CCNN=C)S1 | C=NNCCc1sc(C)c(Cl)c1O | false | CCCCCC1CC(C)C(C)C1C | c1ccsc1 | 218.709 | 56.9865 | 2.16322 | 4 | 2 | 24 | 44.62 |
CC1=C(C=O)C2=C(S1)C(O)=C(O)N2 | Cc1sc2c(O)c(O)[nH]c2c1C=O | false | CCC1C(C)CC2C(C)C(C)CC12 | c1cc2sccc2[nH]1 | 197.215 | 49.6298 | 1.76152 | 4 | 3 | 20 | 73.32 |
CC1C2NC(=O)C1S(=O)(=O)C1CC21 | CC1C2NC(=O)C1S(=O)(=O)C1CC21 | true | CC1CC2C(C)C1C(C)(C)C1CC21 | O=C1NC2CC1S(=O)(=O)C1CC21 | 201.247 | 45.6975 | -0.6936 | 3 | 1 | 24 | 63.24 |
N1C=CC=NC2=C1SC1=C2SC=N1 | C1=CNc2sc3ncsc3c2N=C1 | false | C1CCC2CC3CCCC3C2CC1 | C1=CNc2sc3ncsc3c2N=C1 | 207.283 | 58.4117 | 2.9993 | 5 | 1 | 18 | 37.28 |
NC(=O)CCOCC1=C(Cl)C=CN1 | NC(=O)CCOCc1[nH]ccc1Cl | false | CC(C)CCCCC1CCCC1C | c1cc[nH]c1 | 202.641 | 49.2701 | 1.0601 | 2 | 2 | 24 | 68.11 |
OS(=O)(=O)CNC1CNCC11CN1 | O=S(=O)(O)CNC1CNCC12CN2 | false | CC(C)(C)CCC1CCCC12CC2 | C1CC2(CN1)CN2 | 207.255 | 46.9427 | -2.2649 | 5 | 4 | 26 | 100.37 |
COC1=CC2CN2C=C1S(C)(=O)=O | COC1=CC2CN2C=C1S(C)(=O)=O | true | CCC1CC2CC2CC1C(C)(C)C | C1=CC2CN2C=C1 | 201.247 | 48.5128 | 0.1005 | 4 | 0 | 24 | 46.38 |
NC(=S)N1C=NC2CC2(C=C)N=C1 | C=CC12CC1N=CN(C(N)=S)C=N2 | false | CCC12CCC(C(C)C)CCC1C2 | C1=NC2CC2N=CN1 | 194.263 | 56.9414 | 0.2993 | 3 | 1 | 23 | 53.98 |
CC12CC(N(O)S(=O)(=O)CC1)C2=O | CC12CCS(=O)(=O)N(O)C(C1)C2=O | false | CC1C2CC(C)(CCC1(C)C)C2C | O=C1C2CCS(=O)(=O)NC1C2 | 205.235 | 43.5483 | -0.2412 | 4 | 1 | 24 | 74.68 |
CC(=N)N=C1NC2CS(=O)(=O)C2N1 | CC(=N)N=C1NC2CS(=O)(=O)C2N1 | true | CC(C)CC1CC2CC(C)(C)C2C1 | N=C1NC2CS(=O)(=O)C2N1 | 202.239 | 48.4699 | -1.34453 | 3 | 3 | 23 | 94.41 |
OCCC(C=CS(=O)(=O)C=C)=NO | C=CS(=O)(=O)C=CC(CCO)=NO | false | CCCC(CC)CCC(C)(C)CC | 205.235 | 49.1811 | 0.271 | 5 | 2 | 24 | 86.96 | |
OC1C2OC(=C)C3OS(=O)(=O)C1C23 | C=C1OC2C(O)C3C2C1OS3(=O)=O | false | CC1CC2C(C)C3C2C1CC3(C)C | C=C1OC2CC3C2C1OS3(=O)=O | 204.203 | 41.0906 | -1.0132 | 5 | 1 | 21 | 72.83 |
NS(=O)(=O)C1=CC=NOCC=CC1 | NS(=O)(=O)C1=CC=NOCC=CC1 | true | CC(C)(C)C1CCCCCCCC1 | C1=CCC=CCON=C1 | 202.235 | 49.3912 | 0.1211 | 4 | 1 | 23 | 81.75 |
CC(=CNC1=CC(N)=CS1)C=NO | CC(C=NO)=CNc1cc(N)cs1 | false | CCCC(C)CCC1CCC(C)C1 | c1ccsc1 | 197.263 | 56.3896 | 2.106 | 5 | 3 | 24 | 70.64 |
CN(C)NC1=CC2=C(SN=C2)C1O | CN(C)NC1=Cc2cnsc2C1O | false | CC(C)CC1CC2CCCC2C1C | C1=Cc2cnsc2C1 | 197.263 | 51.8735 | 0.5972 | 5 | 2 | 24 | 48.39 |
O=S1(=O)C=NNCCCNC1C#N | N#CC1NCCCNN=CS1(=O)=O | false | CCC1CCCCCCCC1(C)C | O=S1(=O)C=NNCCCNC1 | 202.239 | 47.4352 | -1.22292 | 6 | 2 | 23 | 94.35 |
CC1=NC2CCC(C=C2)N1C(N)=S | CC1=NC2C=CC(CC2)N1C(N)=S | false | CC(C)C1C(C)CC2CCC1CC2 | C1=CC2CCC1N=CN2 | 195.291 | 57.6834 | 1.0512 | 2 | 1 | 26 | 41.62 |
CC1CCC(=C)N1S(=O)(=O)ON=C | C=NOS(=O)(=O)N1C(=C)CCC1C | false | CCCC(C)(C)C1C(C)CCC1C | C=C1CCCN1 | 204.251 | 49.2288 | 0.8614 | 4 | 0 | 25 | 58.97 |
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